# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_sk010
_database_code_depnum_ccdc_archive 'CCDC 1920262'
loop_
_audit_author_name
_audit_author_address
'Shin-ichiro Kato'
;The University of Shiga Prefecture
Japan
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51.50 H45.50 Cl1.50 N O'
_chemical_formula_weight         747.56

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'
Cl Cl 0.1484 0.1585 '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                   15.5095(19)
_cell_length_b                   16.419(2)
_cell_length_c                   17.6112(15)
_cell_angle_alpha                79.615(13)
_cell_angle_beta                 68.069(7)
_cell_angle_gamma                84.517(12)
_cell_volume                     4090.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    13149
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             1580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.165
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            133202
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.033
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             18648
_reflns_number_gt                15007
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0558P)²+1.6116P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18648
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1 O 0.80951(8) 0.18654(6) 0.14918(7) 0.0274(2) Uani 1 1 d . . . . .
C1 C 0.80257(9) 0.25955(8) 0.12281(8) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.74092(10) 0.29665(9) 0.07731(9) 0.0214(3) Uani 1 1 d . . . . .
C3 C 0.68599(11) 0.25607(10) 0.05066(10) 0.0296(3) Uani 1 1 d . . . . .
H3 H 0.6826 0.1974 0.0620 0.035 Uiso 1 1 calc R U . . .
C4 C 0.63582(13) 0.30378(12) 0.00673(11) 0.0377(4) Uani 1 1 d . . . . .
H4 H 0.5975 0.2777 -0.0125 0.045 Uiso 1 1 calc R U . . .
C5 C 0.64161(13) 0.38926(12) -0.00902(11) 0.0370(4) Uani 1 1 d . . . . .
H5 H 0.6067 0.4209 -0.0389 0.044 Uiso 1 1 calc R U . . .
C6 C 0.69735(11) 0.43034(10) 0.01776(10) 0.0281(3) Uani 1 1 d . . . . .
H6 H 0.7008 0.4890 0.0061 0.034 Uiso 1 1 calc R U . . .
C7 C 0.74751(10) 0.38310(9) 0.06193(8) 0.0200(3) Uani 1 1 d . . . . .
C8 C 0.81366(9) 0.40524(8) 0.09813(8) 0.0166(3) Uani 1 1 d . . . . .
C9 C 0.83861(9) 0.48246(8) 0.10406(8) 0.0166(2) Uani 1 1 d . . . . .
C10 C 0.90272(9) 0.48459(8) 0.14361(8) 0.0167(3) Uani 1 1 d . . . . .
C11 C 0.93734(9) 0.41080(8) 0.17666(8) 0.0171(3) Uani 1 1 d . . . . .
H11 H 0.9798 0.4136 0.2034 0.021 Uiso 1 1 calc R U . . .
C12 C 0.91178(9) 0.33255(8) 0.17188(8) 0.0161(2) Uani 1 1 d . . . . .
C13 C 0.84996(9) 0.33108(8) 0.13162(8) 0.0161(2) Uani 1 1 d . . . . .
C14 C 0.93506(9) 0.56446(8) 0.15065(8) 0.0179(3) Uani 1 1 d . . . . .
C15 C 1.02961(10) 0.58094(8) 0.11768(9) 0.0197(3) Uani 1 1 d . . . . .
H15 H 1.0731 0.5398 0.0927 0.024 Uiso 1 1 calc R U . . .
C16 C 1.06196(10) 0.65630(8) 0.12038(9) 0.0200(3) Uani 1 1 d . . . . .
H16 H 1.1267 0.6664 0.0970 0.024 Uiso 1 1 calc R U . . .
C17 C 0.99881(10) 0.71694(8) 0.15756(8) 0.0188(3) Uani 1 1 d . . . . .
C18 C 0.90383(10) 0.69950(8) 0.19358(9) 0.0220(3) Uani 1 1 d . . . . .
H18 H 0.8605 0.7394 0.2210 0.026 Uiso 1 1 calc R U . . .
C19 C 0.87253(10) 0.62488(8) 0.18956(9) 0.0213(3) Uani 1 1 d . . . . .
H19 H 0.8079 0.6145 0.2135 0.026 Uiso 1 1 calc R U . . .
N1 N 1.02687(8) 0.79641(7) 0.15771(8) 0.0222(2) Uani 1 1 d . . . . .
C20 C 1.11884(10) 0.81017(8) 0.15064(9) 0.0203(3) Uani 1 1 d . . . . .
C21 C 1.16029(10) 0.75769(9) 0.19982(9) 0.0252(3) Uani 1 1 d . . . . .
H21 H 1.1269 0.7125 0.2378 0.030 Uiso 1 1 calc R U . . .
C22 C 1.24986(11) 0.77102(11) 0.19372(11) 0.0328(4) Uani 1 1 d . . . . .
H22 H 1.2777 0.7342 0.2268 0.039 Uiso 1 1 calc R U . . .
C23 C 1.29901(11) 0.83754(11) 0.13989(11) 0.0357(4) Uani 1 1 d . . . . .
H23 H 1.3600 0.8469 0.1363 0.043 Uiso 1 1 calc R U . . .
C24 C 1.25799(12) 0.89027(10) 0.09135(11) 0.0341(4) Uani 1 1 d . . . . .
H24 H 1.2913 0.9360 0.0543 0.041 Uiso 1 1 calc R U . . .
C25 C 1.16853(11) 0.87698(9) 0.09620(9) 0.0260(3) Uani 1 1 d . . . . .
H25 H 1.1413 0.9135 0.0624 0.031 Uiso 1 1 calc R U . . .
C26 C 0.97041(10) 0.86588(8) 0.14021(9) 0.0204(3) Uani 1 1 d . . . . .
C27 C 0.94170(10) 0.92604(9) 0.19157(9) 0.0233(3) Uani 1 1 d . . . . .
H27 H 0.9594 0.9209 0.2384 0.028 Uiso 1 1 calc R U . . .
C28 C 0.88703(11) 0.99386(9) 0.17456(10) 0.0280(3) Uani 1 1 d . . . . .
H28 H 0.8679 1.0351 0.2096 0.034 Uiso 1 1 calc R U . . .
C29 C 0.86052(11) 1.00127(9) 0.10694(11) 0.0312(4) Uani 1 1 d . . . . .
H29 H 0.8228 1.0473 0.0955 0.037 Uiso 1 1 calc R U . . .
C30 C 0.88912(14) 0.94125(10) 0.05585(12) 0.0383(4) Uani 1 1 d . . . . .
H30 H 0.8711 0.9464 0.0092 0.046 Uiso 1 1 calc R U . . .
C31 C 0.94381(13) 0.87361(9) 0.07219(10) 0.0323(4) Uani 1 1 d . . . . .
H31 H 0.9630 0.8326 0.0369 0.039 Uiso 1 1 calc R U . . .
C32 C 0.95089(9) 0.25769(8) 0.21096(8) 0.0164(2) Uani 1 1 d . . . . .
C33 C 0.99240(9) 0.19135(8) 0.16928(8) 0.0184(3) Uani 1 1 d . . . . .
H33 H 0.9923 0.1915 0.1153 0.022 Uiso 1 1 calc R U . . .
C34 C 1.03391(9) 0.12493(8) 0.20544(9) 0.0195(3) Uani 1 1 d . . . . .
H34 H 1.0625 0.0808 0.1754 0.023 Uiso 1 1 calc R U . . .
C35 C 1.03450(9) 0.12180(8) 0.28500(9) 0.0183(3) Uani 1 1 d . . . . .
C36 C 0.99026(10) 0.18759(8) 0.32737(9) 0.0199(3) Uani 1 1 d . . . . .
H36 H 0.9878 0.1863 0.3823 0.024 Uiso 1 1 calc R U . . .
C37 C 0.94996(9) 0.25451(8) 0.29109(9) 0.0189(3) Uani 1 1 d . . . . .
H37 H 0.9214 0.2987 0.3210 0.023 Uiso 1 1 calc R U . . .
C38 C 1.07800(10) 0.04872(8) 0.32750(9) 0.0223(3) Uani 1 1 d . . . . .
C39 C 0.99845(12) -0.00239(9) 0.39447(10) 0.0290(3) Uani 1 1 d . . . . .
H39 H 0.9595 0.0326 0.4348 0.044 Uiso 1 1 calc R U . . .
H39A H 1.0246 -0.0494 0.4227 0.044 Uiso 1 1 calc R U . . .
H39B H 0.9607 -0.0229 0.3685 0.044 Uiso 1 1 calc R U . . .
C40 C 1.14106(11) -0.00733(9) 0.26647(11) 0.0302(3) Uani 1 1 d . . . . .
H40 H 1.1041 -0.0314 0.2420 0.045 Uiso 1 1 calc R U . . .
H40A H 1.1689 -0.0518 0.2960 0.045 Uiso 1 1 calc R U . . .
H40B H 1.1904 0.0255 0.2225 0.045 Uiso 1 1 calc R U . . .
C41 C 1.13711(12) 0.08127(10) 0.36824(11) 0.0317(4) Uani 1 1 d . . . . .
H41 H 1.1849 0.1172 0.3262 0.048 Uiso 1 1 calc R U . . .
H41A H 1.1670 0.0344 0.3931 0.048 Uiso 1 1 calc R U . . .
H41B H 1.0971 0.1129 0.4114 0.048 Uiso 1 1 calc R U . . .
C42 C 0.79801(9) 0.56074(8) 0.07133(8) 0.0178(3) Uani 1 1 d . . . . .
C43 C 0.70488(10) 0.58197(9) 0.11118(9) 0.0261(3) Uani 1 1 d . . . . .
H43 H 0.6678 0.5460 0.1585 0.031 Uiso 1 1 calc R U . . .
C44 C 0.66497(10) 0.65491(9) 0.08302(10) 0.0261(3) Uani 1 1 d . . . . .
H44 H 0.6014 0.6683 0.1119 0.031 Uiso 1 1 calc R U . . .
C45 C 0.71666(10) 0.70850(8) 0.01323(9) 0.0200(3) Uani 1 1 d . . . . .
C46 C 0.81039(10) 0.68645(8) -0.02669(9) 0.0216(3) Uani 1 1 d . . . . .
H46 H 0.8472 0.7218 -0.0746 0.026 Uiso 1 1 calc R U . . .
C47 C 0.85093(10) 0.61447(8) 0.00187(8) 0.0193(3) Uani 1 1 d . . . . .
H47 H 0.9149 0.6017 -0.0260 0.023 Uiso 1 1 calc R U . . .
C48 C 0.67410(11) 0.78909(9) -0.01862(9) 0.0267(3) Uani 1 1 d . . . . .
C49 C 0.57173(12) 0.80313(11) 0.03613(13) 0.0405(4) Uani 1 1 d . . . . .
H49 H 0.5482 0.8563 0.0146 0.061 Uiso 1 1 calc R U . . .
H49A H 0.5671 0.8038 0.0931 0.061 Uiso 1 1 calc R U . . .
H49B H 0.5347 0.7583 0.0356 0.061 Uiso 1 1 calc R U . . .
C50 C 0.72813(14) 0.86214(10) -0.01543(14) 0.0443(5) Uani 1 1 d . . . . .
H50 H 0.7942 0.8550 -0.0486 0.066 Uiso 1 1 calc R U . . .
H50A H 0.7206 0.8633 0.0421 0.066 Uiso 1 1 calc R U . . .
H50B H 0.7038 0.9143 -0.0378 0.066 Uiso 1 1 calc R U . . .
C51 C 0.6844(2) 0.78972(15) -0.10785(14) 0.0715(8) Uani 1 1 d . . . . .
H51 H 0.7503 0.7828 -0.1418 0.107 Uiso 1 1 calc R U . . .
H51A H 0.6599 0.8426 -0.1288 0.107 Uiso 1 1 calc R U . . .
H51B H 0.6497 0.7442 -0.1106 0.107 Uiso 1 1 calc R U . . .
O2 O 0.43097(7) 0.64348(7) 0.20640(7) 0.0287(2) Uani 1 1 d . . . . .
C52 C 0.46216(9) 0.58453(9) 0.24190(8) 0.0208(3) Uani 1 1 d . . . . .
C53 C 0.44938(10) 0.49603(9) 0.24198(9) 0.0226(3) Uani 1 1 d . . . . .
C54 C 0.39732(11) 0.46350(11) 0.20632(10) 0.0301(3) Uani 1 1 d . . . . .
H54 H 0.3670 0.4987 0.1742 0.036 Uiso 1 1 calc R U . . .
C55 C 0.39053(13) 0.37793(11) 0.21880(12) 0.0383(4) Uani 1 1 d . . . . .
H55 H 0.3552 0.3540 0.1950 0.046 Uiso 1 1 calc R U . . .
C56 C 0.43502(12) 0.32754(11) 0.26572(12) 0.0367(4) Uani 1 1 d . . . . .
H56 H 0.4293 0.2692 0.2739 0.044 Uiso 1 1 calc R U . . .
C57 C 0.48811(11) 0.36023(10) 0.30133(10) 0.0276(3) Uani 1 1 d . . . . .
H57 H 0.5183 0.3248 0.3334 0.033 Uiso 1 1 calc R U . . .
C58 C 0.49587(9) 0.44569(9) 0.28880(9) 0.0205(3) Uani 1 1 d . . . . .
C59 C 0.54390(9) 0.50074(8) 0.31809(8) 0.0174(3) Uani 1 1 d . . . . .
C60 C 0.60473(9) 0.47996(8) 0.36072(8) 0.0166(3) Uani 1 1 d . . . . .
C61 C 0.64234(9) 0.54560(8) 0.37959(8) 0.0170(3) Uani 1 1 d . . . . .
C62 C 0.62064(9) 0.62735(8) 0.35323(8) 0.0185(3) Uani 1 1 d . . . . .
H62 H 0.6473 0.6703 0.3661 0.022 Uiso 1 1 calc R U . . .
C63 C 0.56117(9) 0.64959(8) 0.30837(8) 0.0176(3) Uani 1 1 d . . . . .
C64 C 0.52202(9) 0.58436(8) 0.29237(8) 0.0175(3) Uani 1 1 d . . . . .
C65 C 0.70305(9) 0.52828(8) 0.42955(8) 0.0175(3) Uani 1 1 d . . . . .
C66 C 0.78615(9) 0.48126(8) 0.40481(8) 0.0194(3) Uani 1 1 d . . . . .
H66 H 0.8069 0.4618 0.3531 0.023 Uiso 1 1 calc R U . . .
C67 C 0.83870(9) 0.46268(8) 0.45503(9) 0.0195(3) Uani 1 1 d . . . . .
H67 H 0.8957 0.4318 0.4367 0.023 Uiso 1 1 calc R U . . .
C68 C 0.80841(9) 0.48909(8) 0.53250(8) 0.0181(3) Uani 1 1 d . . . . .
C69 C 0.72679(10) 0.53796(8) 0.55641(8) 0.0198(3) Uani 1 1 d . . . . .
H69 H 0.7062 0.5577 0.6080 0.024 Uiso 1 1 calc R U . . .
C70 C 0.67555(9) 0.55790(8) 0.50517(8) 0.0190(3) Uani 1 1 d . . . . .
H70 H 0.6210 0.5922 0.5217 0.023 Uiso 1 1 calc R U . . .
N2 N 0.85896(9) 0.46719(7) 0.58592(8) 0.0218(2) Uani 1 1 d . . . . .
C71 C 0.85580(10) 0.52152(9) 0.64191(9) 0.0209(3) Uani 1 1 d . . . . .
C72 C 0.87315(10) 0.60532(9) 0.61257(10) 0.0255(3) Uani 1 1 d . . . . .
H72 H 0.8868 0.6262 0.5555 0.031 Uiso 1 1 calc R U . . .
C73 C 0.87046(12) 0.65831(10) 0.66663(11) 0.0333(4) Uani 1 1 d . . . . .
H73 H 0.8812 0.7155 0.6465 0.040 Uiso 1 1 calc R U . . .
C74 C 0.85220(12) 0.62841(11) 0.74962(11) 0.0364(4) Uani 1 1 d . . . . .
H74 H 0.8514 0.6647 0.7862 0.044 Uiso 1 1 calc R U . . .
C75 C 0.83513(12) 0.54546(11) 0.77873(10) 0.0345(4) Uani 1 1 d . . . . .
H75 H 0.8227 0.5247 0.8356 0.041 Uiso 1 1 calc R U . . .
C76 C 0.83597(11) 0.49187(10) 0.72558(10) 0.0272(3) Uani 1 1 d . . . . .
H76 H 0.8230 0.4351 0.7464 0.033 Uiso 1 1 calc R U . . .
C77 C 0.90808(10) 0.39004(8) 0.58933(9) 0.0201(3) Uani 1 1 d . . . . .
C78 C 0.98815(10) 0.38372(9) 0.60909(9) 0.0223(3) Uani 1 1 d . . . . .
H78 H 1.0095 0.4313 0.6197 0.027 Uiso 1 1 calc R U . . .
C79 C 1.03643(10) 0.30851(9) 0.61331(9) 0.0262(3) Uani 1 1 d . . . . .
H79 H 1.0901 0.3048 0.6276 0.031 Uiso 1 1 calc R U . . .
C80 C 1.00713(12) 0.23859(9) 0.59681(10) 0.0309(3) Uani 1 1 d . . . . .
H80 H 1.0410 0.1874 0.5987 0.037 Uiso 1 1 calc R U . . .
C81 C 0.92766(12) 0.24456(9) 0.57750(11) 0.0320(4) Uani 1 1 d . . . . .
H81 H 0.9074 0.1970 0.5659 0.038 Uiso 1 1 calc R U . . .
C82 C 0.87725(11) 0.31877(9) 0.57474(10) 0.0266(3) Uani 1 1 d . . . . .
H82 H 0.8219 0.3214 0.5630 0.032 Uiso 1 1 calc R U . . .
C83 C 0.54629(10) 0.73931(8) 0.28149(8) 0.0194(3) Uani 1 1 d . . . . .
C84 C 0.45835(10) 0.77540(9) 0.29062(8) 0.0207(3) Uani 1 1 d . . . . .
H84 H 0.4059 0.7412 0.3099 0.025 Uiso 1 1 calc R U . . .
C85 C 0.44666(10) 0.86075(9) 0.27185(9) 0.0232(3) Uani 1 1 d . . . . .
H85 H 0.3861 0.8837 0.2789 0.028 Uiso 1 1 calc R U . . .
C86 C 0.52138(10) 0.91356(9) 0.24303(9) 0.0237(3) Uani 1 1 d . . . . .
C87 C 0.60998(10) 0.87661(9) 0.23135(10) 0.0255(3) Uani 1 1 d . . . . .
H87 H 0.6627 0.9105 0.2101 0.031 Uiso 1 1 calc R U . . .
C88 C 0.62186(10) 0.79144(9) 0.25031(9) 0.0235(3) Uani 1 1 d . . . . .
H88 H 0.6826 0.7682 0.2419 0.028 Uiso 1 1 calc R U . . .
C89 C 0.51041(12) 1.00791(9) 0.22244(10) 0.0303(3) Uani 1 1 d . . . . .
C90 C 0.55168(17) 1.03299(12) 0.12814(12) 0.0503(5) Uani 1 1 d . . . . .
H90 H 0.6177 1.0163 0.1076 0.075 Uiso 1 1 calc R U . . .
H90A H 0.5450 1.0932 0.1140 0.075 Uiso 1 1 calc R U . . .
H90B H 0.5187 1.0055 0.1025 0.075 Uiso 1 1 calc R U . . .
C91 C 0.40782(14) 1.03704(11) 0.25516(14) 0.0447(5) Uani 1 1 d . . . . .
H91 H 0.3740 1.0142 0.2270 0.067 Uiso 1 1 calc R U . . .
H91A H 0.4036 1.0977 0.2444 0.067 Uiso 1 1 calc R U . . .
H91B H 0.3804 1.0178 0.3149 0.067 Uiso 1 1 calc R U . . .
C92 C 0.56223(16) 1.05098(12) 0.26258(15) 0.0517(5) Uani 1 1 d . . . . .
H92 H 0.5364 1.0345 0.3229 0.078 Uiso 1 1 calc R U . . .
H92A H 0.5550 1.1112 0.2490 0.078 Uiso 1 1 calc R U . . .
H92B H 0.6284 1.0348 0.2415 0.078 Uiso 1 1 calc R U . . .
C93 C 0.62930(9) 0.39156(8) 0.38486(8) 0.0172(3) Uani 1 1 d . . . . .
C94 C 0.59544(10) 0.35218(9) 0.46698(8) 0.0200(3) Uani 1 1 d . . . . .
H94 H 0.5580 0.3826 0.5095 0.024 Uiso 1 1 calc R U . . .
C95 C 0.61614(10) 0.26881(9) 0.48681(9) 0.0224(3) Uani 1 1 d . . . . .
H95 H 0.5918 0.2429 0.5430 0.027 Uiso 1 1 calc R U . . .
C96 C 0.67191(9) 0.22186(8) 0.42617(9) 0.0194(3) Uani 1 1 d . . . . .
C97 C 0.70661(10) 0.26204(9) 0.34440(9) 0.0214(3) Uani 1 1 d . . . . .
H97 H 0.7450 0.2320 0.3019 0.026 Uiso 1 1 calc R U . . .
C98 C 0.68564(10) 0.34556(9) 0.32436(9) 0.0212(3) Uani 1 1 d . . . . .
H98 H 0.7103 0.3717 0.2683 0.025 Uiso 1 1 calc R U . . .
C99 C 0.69499(10) 0.13008(9) 0.45086(9) 0.0250(3) Uani 1 1 d . . . . .
C100 C 0.75278(12) 0.08866(9) 0.37523(11) 0.0308(3) Uani 1 1 d . . . . .
H100 H 0.7180 0.0921 0.3383 0.046 Uiso 1 1 calc R U . . .
H101 H 0.7656 0.0304 0.3936 0.046 Uiso 1 1 calc R U . . .
H102 H 0.8116 0.1171 0.3455 0.046 Uiso 1 1 calc R U . . .
C101 C 0.60463(12) 0.08258(10) 0.49853(12) 0.0373(4) Uani 1 1 d . . . . .
H103 H 0.5684 0.1069 0.5483 0.056 Uiso 1 1 calc R U . . .
H104 H 0.6199 0.0243 0.5146 0.056 Uiso 1 1 calc R U . . .
H105 H 0.5681 0.0863 0.4630 0.056 Uiso 1 1 calc R U . . .
C102 C 0.75132(12) 0.12494(11) 0.50739(11) 0.0348(4) Uani 1 1 d . . . . .
H106 H 0.8088 0.1553 0.4774 0.052 Uiso 1 1 calc R U . . .
H107 H 0.7667 0.0668 0.5238 0.052 Uiso 1 1 calc R U . . .
H108 H 0.7144 0.1494 0.5569 0.052 Uiso 1 1 calc R U . . .
C103 C 0.71521(11) 0.78766(10) 0.47435(11) 0.0324(3) Uani 1 1 d . . . . .
H109 H 0.7393 0.7289 0.4776 0.039 Uiso 1 1 calc R U . . .
Cl1 Cl 0.76986(3) 0.83869(3) 0.37218(3) 0.03879(10) Uani 1 1 d . . . . .
Cl2 Cl 0.59458(3) 0.78723(3) 0.50048(3) 0.04757(12) Uani 1 1 d . . . . .
Cl3 Cl 0.74300(4) 0.83478(4) 0.54401(4) 0.06333(16) 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
O1 C1 1.2149(17) . ?
C1 C2 1.4874(19) . ?
C1 C13 1.5032(18) . ?
C2 C3 1.382(2) . ?
C2 C7 1.402(2) . ?
C3 C4 1.390(2) . ?
C4 C5 1.386(3) . ?
C5 C6 1.398(2) . ?
C6 C7 1.390(2) . ?
C7 C8 1.4949(18) . ?
C8 C9 1.3927(18) . ?
C8 C13 1.4163(18) . ?
C9 C10 1.4169(18) . ?
C9 C42 1.4933(17) . ?
C10 C11 1.3963(18) . ?
C10 C14 1.4891(18) . ?
C11 C12 1.4059(18) . ?
C12 C13 1.3931(18) . ?
C12 C32 1.4889(17) . ?
C14 C15 1.3942(19) . ?
C14 C19 1.3997(19) . ?
C15 C16 1.3938(19) . ?
C16 C17 1.3959(19) . ?
C17 C18 1.404(2) . ?
C17 N1 1.4152(17) . ?
C18 C19 1.3828(19) . ?
N1 C20 1.4213(18) . ?
N1 C26 1.4307(17) . ?
C20 C21 1.395(2) . ?
C20 C25 1.395(2) . ?
C21 C22 1.388(2) . ?
C22 C23 1.385(3) . ?
C23 C24 1.385(3) . ?
C24 C25 1.394(2) . ?
C26 C31 1.388(2) . ?
C26 C27 1.389(2) . ?
C27 C28 1.392(2) . ?
C28 C29 1.380(2) . ?
C29 C30 1.384(2) . ?
C30 C31 1.387(2) . ?
C32 C33 1.3933(18) . ?
C32 C37 1.3974(19) . ?
C33 C34 1.3896(18) . ?
C34 C35 1.3962(19) . ?
C35 C36 1.4003(19) . ?
C35 C38 1.5343(18) . ?
C36 C37 1.3858(18) . ?
C38 C40 1.536(2) . ?
C38 C41 1.537(2) . ?
C38 C39 1.540(2) . ?
C42 C43 1.391(2) . ?
C42 C47 1.3957(19) . ?
C43 C44 1.392(2) . ?
C44 C45 1.392(2) . ?
C45 C46 1.402(2) . ?
C45 C48 1.5308(18) . ?
C46 C47 1.3874(19) . ?
C48 C51 1.517(2) . ?
C48 C49 1.540(2) . ?
C48 C50 1.548(2) . ?
O2 C52 1.2165(17) . ?
C52 C53 1.485(2) . ?
C52 C64 1.5058(18) . ?
C53 C54 1.383(2) . ?
C53 C58 1.4027(19) . ?
C54 C55 1.390(2) . ?
C55 C56 1.383(3) . ?
C56 C57 1.397(2) . ?
C57 C58 1.390(2) . ?
C58 C59 1.4905(19) . ?
C59 C60 1.3946(18) . ?
C59 C64 1.4167(18) . ?
C60 C61 1.4165(19) . ?
C60 C93 1.4919(18) . ?
C61 C62 1.3915(18) . ?
C61 C65 1.4897(17) . ?
C62 C63 1.4085(18) . ?
C63 C64 1.3986(19) . ?
C63 C83 1.4875(18) . ?
C65 C66 1.3996(19) . ?
C65 C70 1.4006(19) . ?
C66 C67 1.3903(18) . ?
C67 C68 1.4020(19) . ?
C68 C69 1.3977(19) . ?
C68 N2 1.4157(16) . ?
C69 C70 1.3901(18) . ?
N2 C77 1.4180(17) . ?
N2 C71 1.4294(18) . ?
C71 C76 1.391(2) . ?
C71 C72 1.394(2) . ?
C72 C73 1.388(2) . ?
C73 C74 1.384(3) . ?
C74 C75 1.380(3) . ?
C75 C76 1.391(2) . ?
C77 C78 1.3997(19) . ?
C77 C82 1.404(2) . ?
C78 C79 1.387(2) . ?
C79 C80 1.388(2) . ?
C80 C81 1.387(2) . ?
C81 C82 1.387(2) . ?
C83 C88 1.396(2) . ?
C83 C84 1.3977(19) . ?
C84 C85 1.391(2) . ?
C85 C86 1.395(2) . ?
C86 C87 1.405(2) . ?
C86 C89 1.534(2) . ?
C87 C88 1.389(2) . ?
C89 C90 1.532(2) . ?
C89 C92 1.536(3) . ?
C89 C91 1.537(2) . ?
C93 C98 1.3919(19) . ?
C93 C94 1.3948(19) . ?
C94 C95 1.3879(19) . ?
C95 C96 1.401(2) . ?
C96 C97 1.395(2) . ?
C96 C99 1.5378(19) . ?
C97 C98 1.3916(19) . ?
C99 C100 1.536(2) . ?
C99 C102 1.538(2) . ?
C99 C101 1.540(2) . ?
C103 Cl2 1.7522(17) . ?
C103 Cl3 1.7579(17) . ?
C103 Cl1 1.7638(19) . ?

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
O1 C1 C2 126.05(13) . . ?
O1 C1 C13 128.24(12) . . ?
C2 C1 C13 105.67(11) . . ?
C3 C2 C7 122.69(13) . . ?
C3 C2 C1 127.92(13) . . ?
C7 C2 C1 109.37(12) . . ?
C2 C3 C4 117.91(15) . . ?
C5 C4 C3 120.11(15) . . ?
C4 C5 C6 122.02(15) . . ?
C7 C6 C5 118.23(15) . . ?
C6 C7 C2 119.05(13) . . ?
C6 C7 C8 132.68(13) . . ?
C2 C7 C8 108.25(12) . . ?
C9 C8 C13 121.21(12) . . ?
C9 C8 C7 130.32(12) . . ?
C13 C8 C7 108.45(11) . . ?
C8 C9 C10 117.88(11) . . ?
C8 C9 C42 121.33(12) . . ?
C10 C9 C42 120.78(11) . . ?
C11 C10 C9 120.06(12) . . ?
C11 C10 C14 118.54(12) . . ?
C9 C10 C14 121.39(11) . . ?
C10 C11 C12 122.51(12) . . ?
C13 C12 C11 117.00(12) . . ?
C13 C12 C32 124.73(11) . . ?
C11 C12 C32 118.26(11) . . ?
C12 C13 C8 121.32(12) . . ?
C12 C13 C1 130.26(12) . . ?
C8 C13 C1 108.11(11) . . ?
C15 C14 C19 118.21(12) . . ?
C15 C14 C10 120.16(12) . . ?
C19 C14 C10 121.63(12) . . ?
C16 C15 C14 121.64(12) . . ?
C15 C16 C17 119.68(13) . . ?
C16 C17 C18 118.91(12) . . ?
C16 C17 N1 122.24(12) . . ?
C18 C17 N1 118.82(12) . . ?
C19 C18 C17 120.80(13) . . ?
C18 C19 C14 120.70(13) . . ?
C17 N1 C20 121.62(11) . . ?
C17 N1 C26 117.08(11) . . ?
C20 N1 C26 118.75(11) . . ?
C21 C20 C25 118.77(13) . . ?
C21 C20 N1 120.18(13) . . ?
C25 C20 N1 121.04(13) . . ?
C22 C21 C20 120.56(14) . . ?
C23 C22 C21 120.62(15) . . ?
C22 C23 C24 119.11(15) . . ?
C23 C24 C25 120.80(15) . . ?
C24 C25 C20 120.12(15) . . ?
C31 C26 C27 119.58(13) . . ?
C31 C26 N1 120.44(13) . . ?
C27 C26 N1 119.98(12) . . ?
C26 C27 C28 120.14(13) . . ?
C29 C28 C27 120.13(14) . . ?
C28 C29 C30 119.68(14) . . ?
C29 C30 C31 120.58(15) . . ?
C30 C31 C26 119.89(14) . . ?
C33 C32 C37 118.10(12) . . ?
C33 C32 C12 122.42(12) . . ?
C37 C32 C12 119.43(12) . . ?
C34 C33 C32 120.99(12) . . ?
C33 C34 C35 121.30(12) . . ?
C34 C35 C36 117.33(12) . . ?
C34 C35 C38 122.72(12) . . ?
C36 C35 C38 119.92(12) . . ?
C37 C36 C35 121.55(13) . . ?
C36 C37 C32 120.71(12) . . ?
C35 C38 C40 112.43(12) . . ?
C35 C38 C41 109.77(11) . . ?
C40 C38 C41 107.90(12) . . ?
C35 C38 C39 107.96(12) . . ?
C40 C38 C39 109.23(12) . . ?
C41 C38 C39 109.53(13) . . ?
C43 C42 C47 118.32(12) . . ?
C43 C42 C9 119.63(12) . . ?
C47 C42 C9 122.04(12) . . ?
C42 C43 C44 121.21(13) . . ?
C45 C44 C43 121.04(13) . . ?
C44 C45 C46 117.34(12) . . ?
C44 C45 C48 121.83(13) . . ?
C46 C45 C48 120.83(13) . . ?
C47 C46 C45 121.88(13) . . ?
C46 C47 C42 120.20(13) . . ?
C51 C48 C45 109.81(13) . . ?
C51 C48 C49 111.05(16) . . ?
C45 C48 C49 112.41(13) . . ?
C51 C48 C50 108.65(17) . . ?
C45 C48 C50 108.08(13) . . ?
C49 C48 C50 106.69(14) . . ?
O2 C52 C53 125.65(13) . . ?
O2 C52 C64 128.62(13) . . ?
C53 C52 C64 105.72(11) . . ?
C54 C53 C58 122.24(14) . . ?
C54 C53 C52 128.11(14) . . ?
C58 C53 C52 109.58(12) . . ?
C53 C54 C55 118.16(15) . . ?
C56 C55 C54 120.25(15) . . ?
C55 C56 C57 121.68(16) . . ?
C58 C57 C56 118.54(15) . . ?
C57 C58 C53 119.11(13) . . ?
C57 C58 C59 132.90(13) . . ?
C53 C58 C59 107.96(12) . . ?
C60 C59 C64 121.58(12) . . ?
C60 C59 C58 129.42(12) . . ?
C64 C59 C58 108.95(11) . . ?
C59 C60 C61 117.64(12) . . ?
C59 C60 C93 120.78(12) . . ?
C61 C60 C93 121.58(11) . . ?
C62 C61 C60 119.94(12) . . ?
C62 C61 C65 119.29(12) . . ?
C60 C61 C65 120.75(12) . . ?
C61 C62 C63 123.25(12) . . ?
C64 C63 C62 116.37(12) . . ?
C64 C63 C83 125.82(12) . . ?
C62 C63 C83 117.80(12) . . ?
C63 C64 C59 121.17(12) . . ?
C63 C64 C52 130.84(12) . . ?
C59 C64 C52 107.71(12) . . ?
C66 C65 C70 118.22(12) . . ?
C66 C65 C61 122.35(12) . . ?
C70 C65 C61 119.41(12) . . ?
C67 C66 C65 120.82(12) . . ?
C66 C67 C68 120.63(12) . . ?
C69 C68 C67 118.66(12) . . ?
C69 C68 N2 120.15(12) . . ?
C67 C68 N2 121.18(12) . . ?
C70 C69 C68 120.43(12) . . ?
C69 C70 C65 121.12(12) . . ?
C68 N2 C77 121.69(11) . . ?
C68 N2 C71 119.48(11) . . ?
C77 N2 C71 118.70(11) . . ?
C76 C71 C72 119.30(13) . . ?
C76 C71 N2 120.87(13) . . ?
C72 C71 N2 119.84(13) . . ?
C73 C72 C71 120.07(15) . . ?
C74 C73 C72 120.52(16) . . ?
C75 C74 C73 119.46(15) . . ?
C74 C75 C76 120.66(15) . . ?
C71 C76 C75 119.96(15) . . ?
C78 C77 C82 118.77(13) . . ?
C78 C77 N2 119.81(12) . . ?
C82 C77 N2 121.41(12) . . ?
C79 C78 C77 120.42(13) . . ?
C78 C79 C80 120.69(14) . . ?
C81 C80 C79 119.03(14) . . ?
C80 C81 C82 121.16(14) . . ?
C81 C82 C77 119.90(14) . . ?
C88 C83 C84 117.75(13) . . ?
C88 C83 C63 119.34(12) . . ?
C84 C83 C63 122.79(13) . . ?
C85 C84 C83 120.76(13) . . ?
C84 C85 C86 121.86(13) . . ?
C85 C86 C87 117.05(13) . . ?
C85 C86 C89 122.96(13) . . ?
C87 C86 C89 119.98(14) . . ?
C88 C87 C86 121.21(14) . . ?
C87 C88 C83 121.30(13) . . ?
C90 C89 C86 108.54(13) . . ?
C90 C89 C92 109.42(17) . . ?
C86 C89 C92 110.04(13) . . ?
C90 C89 C91 109.54(15) . . ?
C86 C89 C91 111.61(14) . . ?
C92 C89 C91 107.68(15) . . ?
C98 C93 C94 118.26(12) . . ?
C98 C93 C60 119.91(12) . . ?
C94 C93 C60 121.81(12) . . ?
C95 C94 C93 120.33(13) . . ?
C94 C95 C96 121.75(13) . . ?
C97 C96 C95 117.52(12) . . ?
C97 C96 C99 122.27(13) . . ?
C95 C96 C99 120.19(12) . . ?
C98 C97 C96 120.80(13) . . ?
C97 C98 C93 121.32(13) . . ?
C100 C99 C96 112.14(12) . . ?
C100 C99 C102 108.58(13) . . ?
C96 C99 C102 108.28(12) . . ?
C100 C99 C101 108.68(13) . . ?
C96 C99 C101 109.98(12) . . ?
C102 C99 C101 109.13(13) . . ?
Cl2 C103 Cl3 111.04(10) . . ?
Cl2 C103 Cl1 110.75(9) . . ?
Cl3 C103 Cl1 110.06(9) . . ?

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
O1 C1 C2 C3 -5.5(2) . . . . ?
C13 C1 C2 C3 176.68(14) . . . . ?
O1 C1 C2 C7 176.06(14) . . . . ?
C13 C1 C2 C7 -1.73(15) . . . . ?
C7 C2 C3 C4 0.1(2) . . . . ?
C1 C2 C3 C4 -178.08(15) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C5 C6 C7 C2 0.5(2) . . . . ?
C5 C6 C7 C8 178.88(15) . . . . ?
C3 C2 C7 C6 -0.3(2) . . . . ?
C1 C2 C7 C6 178.18(13) . . . . ?
C3 C2 C7 C8 -179.10(14) . . . . ?
C1 C2 C7 C8 -0.59(15) . . . . ?
C6 C7 C8 C9 6.3(3) . . . . ?
C2 C7 C8 C9 -175.18(14) . . . . ?
C6 C7 C8 C13 -175.69(15) . . . . ?
C2 C7 C8 C13 2.85(15) . . . . ?
C13 C8 C9 C10 0.94(19) . . . . ?
C7 C8 C9 C10 178.76(13) . . . . ?
C13 C8 C9 C42 -177.92(12) . . . . ?
C7 C8 C9 C42 -0.1(2) . . . . ?
C8 C9 C10 C11 -1.30(19) . . . . ?
C42 C9 C10 C11 177.57(12) . . . . ?
C8 C9 C10 C14 178.37(12) . . . . ?
C42 C9 C10 C14 -2.77(19) . . . . ?
C9 C10 C11 C12 0.6(2) . . . . ?
C14 C10 C11 C12 -179.08(12) . . . . ?
C10 C11 C12 C13 0.50(19) . . . . ?
C10 C11 C12 C32 -178.51(12) . . . . ?
C11 C12 C13 C8 -0.87(19) . . . . ?
C32 C12 C13 C8 178.07(12) . . . . ?
C11 C12 C13 C1 -173.64(13) . . . . ?
C32 C12 C13 C1 5.3(2) . . . . ?
C9 C8 C13 C12 0.1(2) . . . . ?
C7 C8 C13 C12 -178.10(12) . . . . ?
C9 C8 C13 C1 174.35(12) . . . . ?
C7 C8 C13 C1 -3.90(14) . . . . ?
O1 C1 C13 C12 -0.7(2) . . . . ?
C2 C1 C13 C12 177.00(13) . . . . ?
O1 C1 C13 C8 -174.23(14) . . . . ?
C2 C1 C13 C8 3.49(14) . . . . ?
C11 C10 C14 C15 57.67(18) . . . . ?
C9 C10 C14 C15 -122.00(14) . . . . ?
C11 C10 C14 C19 -122.70(14) . . . . ?
C9 C10 C14 C19 57.63(18) . . . . ?
C19 C14 C15 C16 -2.1(2) . . . . ?
C10 C14 C15 C16 177.52(13) . . . . ?
C14 C15 C16 C17 0.6(2) . . . . ?
C15 C16 C17 C18 1.8(2) . . . . ?
C15 C16 C17 N1 -176.05(13) . . . . ?
C16 C17 C18 C19 -2.6(2) . . . . ?
N1 C17 C18 C19 175.30(13) . . . . ?
C17 C18 C19 C14 1.1(2) . . . . ?
C15 C14 C19 C18 1.3(2) . . . . ?
C10 C14 C19 C18 -178.35(13) . . . . ?
C16 C17 N1 C20 -25.0(2) . . . . ?
C18 C17 N1 C20 157.22(13) . . . . ?
C16 C17 N1 C26 136.68(14) . . . . ?
C18 C17 N1 C26 -41.12(18) . . . . ?
C17 N1 C20 C21 -48.0(2) . . . . ?
C26 N1 C20 C21 150.69(14) . . . . ?
C17 N1 C20 C25 133.52(14) . . . . ?
C26 N1 C20 C25 -27.8(2) . . . . ?
C25 C20 C21 C22 -1.0(2) . . . . ?
N1 C20 C21 C22 -179.55(14) . . . . ?
C20 C21 C22 C23 1.2(2) . . . . ?
C21 C22 C23 C24 -0.7(2) . . . . ?
C22 C23 C24 C25 0.0(2) . . . . ?
C23 C24 C25 C20 0.3(2) . . . . ?
C21 C20 C25 C24 0.2(2) . . . . ?
N1 C20 C25 C24 178.79(13) . . . . ?
C17 N1 C26 C31 -48.8(2) . . . . ?
C20 N1 C26 C31 113.40(16) . . . . ?
C17 N1 C26 C27 131.06(14) . . . . ?
C20 N1 C26 C27 -66.74(18) . . . . ?
C31 C26 C27 C28 -0.4(2) . . . . ?
N1 C26 C27 C28 179.78(13) . . . . ?
C26 C27 C28 C29 0.5(2) . . . . ?
C27 C28 C29 C30 -0.5(2) . . . . ?
C28 C29 C30 C31 0.3(3) . . . . ?
C29 C30 C31 C26 -0.1(3) . . . . ?
C27 C26 C31 C30 0.2(3) . . . . ?
N1 C26 C31 C30 -179.96(15) . . . . ?
C13 C12 C32 C33 50.56(19) . . . . ?
C11 C12 C32 C33 -130.52(14) . . . . ?
C13 C12 C32 C37 -132.23(14) . . . . ?
C11 C12 C32 C37 46.69(17) . . . . ?
C37 C32 C33 C34 -1.70(19) . . . . ?
C12 C32 C33 C34 175.54(12) . . . . ?
C32 C33 C34 C35 0.8(2) . . . . ?
C33 C34 C35 C36 1.0(2) . . . . ?
C33 C34 C35 C38 178.80(13) . . . . ?
C34 C35 C36 C37 -2.0(2) . . . . ?
C38 C35 C36 C37 -179.81(13) . . . . ?
C35 C36 C37 C32 1.1(2) . . . . ?
C33 C32 C37 C36 0.76(19) . . . . ?
C12 C32 C37 C36 -176.56(12) . . . . ?
C34 C35 C38 C40 14.82(19) . . . . ?
C36 C35 C38 C40 -167.47(13) . . . . ?
C34 C35 C38 C41 134.93(14) . . . . ?
C36 C35 C38 C41 -47.36(18) . . . . ?
C34 C35 C38 C39 -105.74(15) . . . . ?
C36 C35 C38 C39 71.98(16) . . . . ?
C8 C9 C42 C43 70.01(18) . . . . ?
C10 C9 C42 C43 -108.82(16) . . . . ?
C8 C9 C42 C47 -110.66(15) . . . . ?
C10 C9 C42 C47 70.51(18) . . . . ?
C47 C42 C43 C44 -0.1(2) . . . . ?
C9 C42 C43 C44 179.23(14) . . . . ?
C42 C43 C44 C45 0.9(2) . . . . ?
C43 C44 C45 C46 -0.7(2) . . . . ?
C43 C44 C45 C48 -179.87(14) . . . . ?
C44 C45 C46 C47 -0.3(2) . . . . ?
C48 C45 C46 C47 178.85(13) . . . . ?
C45 C46 C47 C42 1.1(2) . . . . ?
C43 C42 C47 C46 -0.9(2) . . . . ?
C9 C42 C47 C46 179.78(12) . . . . ?
C44 C45 C48 C51 -122.6(2) . . . . ?
C46 C45 C48 C51 58.2(2) . . . . ?
C44 C45 C48 C49 1.5(2) . . . . ?
C46 C45 C48 C49 -177.61(14) . . . . ?
C44 C45 C48 C50 118.99(16) . . . . ?
C46 C45 C48 C50 -60.14(18) . . . . ?
O2 C52 C53 C54 -3.4(2) . . . . ?
C64 C52 C53 C54 177.76(15) . . . . ?
O2 C52 C53 C58 179.48(14) . . . . ?
C64 C52 C53 C58 0.64(15) . . . . ?
C58 C53 C54 C55 0.9(2) . . . . ?
C52 C53 C54 C55 -175.94(15) . . . . ?
C53 C54 C55 C56 0.0(3) . . . . ?
C54 C55 C56 C57 -0.4(3) . . . . ?
C55 C56 C57 C58 0.0(3) . . . . ?
C56 C57 C58 C53 0.8(2) . . . . ?
C56 C57 C58 C59 178.56(15) . . . . ?
C54 C53 C58 C57 -1.3(2) . . . . ?
C52 C53 C58 C57 176.04(13) . . . . ?
C54 C53 C58 C59 -179.54(14) . . . . ?
C52 C53 C58 C59 -2.22(15) . . . . ?
C57 C58 C59 C60 7.9(3) . . . . ?
C53 C58 C59 C60 -174.23(13) . . . . ?
C57 C58 C59 C64 -174.85(15) . . . . ?
C53 C58 C59 C64 3.07(15) . . . . ?
C64 C59 C60 C61 1.65(19) . . . . ?
C58 C59 C60 C61 178.64(13) . . . . ?
C64 C59 C60 C93 -177.99(12) . . . . ?
C58 C59 C60 C93 -1.0(2) . . . . ?
C59 C60 C61 C62 -2.15(19) . . . . ?
C93 C60 C61 C62 177.49(12) . . . . ?
C59 C60 C61 C65 176.13(12) . . . . ?
C93 C60 C61 C65 -4.23(19) . . . . ?
C60 C61 C62 C63 0.7(2) . . . . ?
C65 C61 C62 C63 -177.64(12) . . . . ?
C61 C62 C63 C64 1.3(2) . . . . ?
C61 C62 C63 C83 -177.98(12) . . . . ?
C62 C63 C64 C59 -1.85(19) . . . . ?
C83 C63 C64 C59 177.41(12) . . . . ?
C62 C63 C64 C52 -174.96(13) . . . . ?
C83 C63 C64 C52 4.3(2) . . . . ?
C60 C59 C64 C63 0.4(2) . . . . ?
C58 C59 C64 C63 -177.16(12) . . . . ?
C60 C59 C64 C52 174.92(12) . . . . ?
C58 C59 C64 C52 -2.63(15) . . . . ?
O2 C52 C64 C63 -3.7(2) . . . . ?
C53 C52 C64 C63 175.09(14) . . . . ?
O2 C52 C64 C59 -177.52(14) . . . . ?
C53 C52 C64 C59 1.28(14) . . . . ?
C62 C61 C65 C66 -122.80(15) . . . . ?
C60 C61 C65 C66 58.91(18) . . . . ?
C62 C61 C65 C70 58.94(18) . . . . ?
C60 C61 C65 C70 -119.36(14) . . . . ?
C70 C65 C66 C67 1.7(2) . . . . ?
C61 C65 C66 C67 -176.63(13) . . . . ?
C65 C66 C67 C68 1.5(2) . . . . ?
C66 C67 C68 C69 -3.2(2) . . . . ?
C66 C67 C68 N2 176.92(13) . . . . ?
C67 C68 C69 C70 1.8(2) . . . . ?
N2 C68 C69 C70 -178.34(12) . . . . ?
C68 C69 C70 C65 1.4(2) . . . . ?
C66 C65 C70 C69 -3.1(2) . . . . ?
C61 C65 C70 C69 175.26(12) . . . . ?
C69 C68 N2 C77 146.58(14) . . . . ?
C67 C68 N2 C77 -33.5(2) . . . . ?
C69 C68 N2 C71 -29.26(19) . . . . ?
C67 C68 N2 C71 150.65(13) . . . . ?
C68 N2 C71 C76 129.84(14) . . . . ?
C77 N2 C71 C76 -46.13(19) . . . . ?
C68 N2 C71 C72 -50.44(19) . . . . ?
C77 N2 C71 C72 133.59(14) . . . . ?
C76 C71 C72 C73 -0.1(2) . . . . ?
N2 C71 C72 C73 -179.80(13) . . . . ?
C71 C72 C73 C74 1.1(2) . . . . ?
C72 C73 C74 C75 -1.0(2) . . . . ?
C73 C74 C75 C76 -0.1(2) . . . . ?
C72 C71 C76 C75 -1.0(2) . . . . ?
N2 C71 C76 C75 178.67(13) . . . . ?
C74 C75 C76 C71 1.1(2) . . . . ?
C68 N2 C77 C78 150.12(14) . . . . ?
C71 N2 C77 C78 -34.0(2) . . . . ?
C68 N2 C77 C82 -31.1(2) . . . . ?
C71 N2 C77 C82 144.79(14) . . . . ?
C82 C77 C78 C79 0.6(2) . . . . ?
N2 C77 C78 C79 179.47(13) . . . . ?
C77 C78 C79 C80 1.0(2) . . . . ?
C78 C79 C80 C81 -1.2(2) . . . . ?
C79 C80 C81 C82 -0.2(3) . . . . ?
C80 C81 C82 C77 1.9(3) . . . . ?
C78 C77 C82 C81 -2.0(2) . . . . ?
N2 C77 C82 C81 179.16(14) . . . . ?
C64 C63 C83 C88 -137.62(14) . . . . ?
C62 C63 C83 C88 41.63(18) . . . . ?
C64 C63 C83 C84 46.4(2) . . . . ?
C62 C63 C83 C84 -134.36(14) . . . . ?
C88 C83 C84 C85 -2.2(2) . . . . ?
C63 C83 C84 C85 173.88(13) . . . . ?
C83 C84 C85 C86 0.3(2) . . . . ?
C84 C85 C86 C87 1.8(2) . . . . ?
C84 C85 C86 C89 -179.56(14) . . . . ?
C85 C86 C87 C88 -2.0(2) . . . . ?
C89 C86 C87 C88 179.30(14) . . . . ?
C86 C87 C88 C83 0.2(2) . . . . ?
C84 C83 C88 C87 2.0(2) . . . . ?
C63 C83 C88 C87 -174.24(13) . . . . ?
C85 C86 C89 C90 -108.28(18) . . . . ?
C87 C86 C89 C90 70.33(19) . . . . ?
C85 C86 C89 C92 132.02(17) . . . . ?
C87 C86 C89 C92 -49.4(2) . . . . ?
C85 C86 C89 C91 12.5(2) . . . . ?
C87 C86 C89 C91 -168.85(15) . . . . ?
C59 C60 C93 C98 70.73(17) . . . . ?
C61 C60 C93 C98 -108.89(15) . . . . ?
C59 C60 C93 C94 -107.65(15) . . . . ?
C61 C60 C93 C94 72.72(17) . . . . ?
C98 C93 C94 C95 -1.4(2) . . . . ?
C60 C93 C94 C95 176.98(12) . . . . ?
C93 C94 C95 C96 0.7(2) . . . . ?
C94 C95 C96 C97 0.2(2) . . . . ?
C94 C95 C96 C99 178.69(13) . . . . ?
C95 C96 C97 C98 -0.4(2) . . . . ?
C99 C96 C97 C98 -178.89(13) . . . . ?
C96 C97 C98 C93 -0.3(2) . . . . ?
C94 C93 C98 C97 1.2(2) . . . . ?
C60 C93 C98 C97 -177.24(13) . . . . ?
C97 C96 C99 C100 -4.39(19) . . . . ?
C95 C96 C99 C100 177.21(13) . . . . ?
C97 C96 C99 C102 115.39(15) . . . . ?
C95 C96 C99 C102 -63.01(17) . . . . ?
C97 C96 C99 C101 -125.44(15) . . . . ?
C95 C96 C99 C101 56.15(18) . . . . ?

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.047

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_sk031
_database_code_depnum_ccdc_archive 'CCDC 1920268'
loop_
_audit_author_name
_audit_author_address
'Shin-ichiro Kato'
;The University of Shiga Prefecture
Japan
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H41 N3'
_chemical_formula_weight         611.80

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'

_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                   14.607(4)
_cell_length_b                   16.157(4)
_cell_length_c                   27.290(4)
_cell_angle_alpha                106.338(3)
_cell_angle_beta                 90.856(3)
_cell_angle_gamma                116.601(7)
_cell_volume                     5451(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5319
_cell_measurement_theta_min      25.1
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_F_000             1956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.495
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63900
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         6.060
_diffrn_reflns_theta_max         68.934
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             19529
_reflns_number_gt                13873
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1212P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19529
_refine_ls_number_parameters     1350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1754
_refine_ls_wR_factor_gt          0.1670
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1 N -0.31157(14) 0.85363(15) 0.65097(7) 0.0602(5) Uani 1 1 d . . . . .
C1 C -0.37798(14) 0.79713(15) 0.66431(7) 0.0446(4) Uani 1 1 d . . . . .
C2 C -0.46175(13) 0.72339(14) 0.67914(7) 0.0402(4) Uani 1 1 d . . . . .
C3 C -0.55332(14) 0.66781(15) 0.64072(7) 0.0444(4) Uani 1 1 d . . . . .
N2 N -0.62691(14) 0.63206(14) 0.61043(7) 0.0592(4) Uani 1 1 d . . . . .
C4 C -0.45831(13) 0.71591(14) 0.72736(6) 0.0383(4) Uani 1 1 d . . . . .
C5 C -0.38284(13) 0.79312(14) 0.77319(6) 0.0408(4) Uani 1 1 d . . . . .
C6 C -0.28383(14) 0.86879(15) 0.77751(7) 0.0478(4) Uani 1 1 d . . . . .
H6 H -0.2516 0.8747 0.7478 0.057 Uiso 1 1 calc R U . . .
C7 C -0.23307(15) 0.93549(16) 0.82608(8) 0.0543(5) Uani 1 1 d . . . . .
H7 H -0.1655 0.9879 0.8296 0.065 Uiso 1 1 calc R U . . .
C8 C -0.27947(15) 0.92679(16) 0.86945(8) 0.0525(5) Uani 1 1 d . . . . .
H8 H -0.2435 0.9736 0.9023 0.063 Uiso 1 1 calc R U . . .
C9 C -0.37760(14) 0.85080(15) 0.86566(7) 0.0466(4) Uani 1 1 d . . . . .
H9 H -0.4090 0.8453 0.8956 0.056 Uiso 1 1 calc R U . . .
C10 C -0.42920(13) 0.78295(14) 0.81740(6) 0.0408(4) Uani 1 1 d . . . . .
C11 C -0.52945(13) 0.69061(14) 0.80090(6) 0.0388(4) Uani 1 1 d . . . . .
C12 C -0.60130(13) 0.64684(14) 0.83047(6) 0.0404(4) Uani 1 1 d . . . . .
C13 C -0.68069(13) 0.54972(14) 0.80546(6) 0.0392(4) Uani 1 1 d . . . . .
C14 C -0.68337(13) 0.50351(14) 0.75387(6) 0.0396(4) Uani 1 1 d . . . . .
H14 H -0.7352 0.4374 0.7386 0.048 Uiso 1 1 calc R U . . .
C15 C -0.61488(13) 0.54776(14) 0.72292(6) 0.0385(4) Uani 1 1 d . . . . .
C16 C -0.53949(12) 0.64525(14) 0.74734(6) 0.0377(4) Uani 1 1 d . . . . .
C17 C -0.75972(13) 0.49403(14) 0.83333(6) 0.0397(4) Uani 1 1 d . . . . .
C18 C -0.81491(13) 0.53285(15) 0.86474(6) 0.0416(4) Uani 1 1 d . . . . .
H18 H -0.8009 0.5981 0.8692 0.050 Uiso 1 1 calc R U . . .
C19 C -0.88897(14) 0.47899(15) 0.88940(7) 0.0455(4) Uani 1 1 d . . . . .
H19 H -0.9256 0.5074 0.9102 0.055 Uiso 1 1 calc R U . . .
C20 C -0.91132(14) 0.38300(16) 0.88442(7) 0.0484(5) Uani 1 1 d . . . . .
C21 C -0.85755(15) 0.34322(16) 0.85239(7) 0.0493(5) Uani 1 1 d . . . . .
H21 H -0.8718 0.2778 0.8476 0.059 Uiso 1 1 calc R U . . .
C22 C -0.78368(14) 0.39809(15) 0.82746(7) 0.0431(4) Uani 1 1 d . . . . .
H22 H -0.7484 0.3692 0.8057 0.052 Uiso 1 1 calc R U . . .
N3 N -0.98150(15) 0.33066(15) 0.91189(7) 0.0631(5) Uani 1 1 d . . . . .
C23 C -1.03082(19) 0.3774(2) 0.94629(10) 0.0722(7) Uani 1 1 d . . . . .
H23 H -0.9781 0.4420 0.9686 0.108 Uiso 1 1 calc R U . . .
H23A H -1.0671 0.3372 0.9677 0.108 Uiso 1 1 calc R U . . .
H23B H -1.0808 0.3849 0.9259 0.108 Uiso 1 1 calc R U . . .
C24 C -1.03396(19) 0.22479(19) 0.89288(10) 0.0685(6) Uani 1 1 d . . . . .
H24 H -1.0772 0.2018 0.8592 0.103 Uiso 1 1 calc R U . . .
H24A H -1.0779 0.1997 0.9175 0.103 Uiso 1 1 calc R U . . .
H24B H -0.9824 0.2012 0.8890 0.103 Uiso 1 1 calc R U . . .
C25 C -0.62441(13) 0.48810(13) 0.66886(6) 0.0386(4) Uani 1 1 d . . . . .
C26 C -0.72193(13) 0.42415(14) 0.63885(7) 0.0430(4) Uani 1 1 d . . . . .
H26 H -0.7821 0.4184 0.6536 0.052 Uiso 1 1 calc R U . . .
C27 C -0.73317(14) 0.36910(15) 0.58826(7) 0.0477(4) Uani 1 1 d . . . . .
H27 H -0.8010 0.3274 0.5688 0.057 Uiso 1 1 calc R U . . .
C28 C -0.64788(15) 0.37275(15) 0.56472(7) 0.0471(4) Uani 1 1 d . . . . .
C29 C -0.55059(14) 0.43480(14) 0.59562(7) 0.0441(4) Uani 1 1 d . . . . .
H29 H -0.4904 0.4384 0.5814 0.053 Uiso 1 1 calc R U . . .
C30 C -0.53904(13) 0.49095(14) 0.64601(7) 0.0403(4) Uani 1 1 d . . . . .
H30 H -0.4713 0.5325 0.6656 0.048 Uiso 1 1 calc R U . . .
C31 C -0.66161(16) 0.31071(17) 0.50855(7) 0.0565(5) Uani 1 1 d . . . . .
C32 C -0.6238(4) 0.2455(4) 0.50348(17) 0.0643(15) Uani 0.507(5) 1 d . . P A 1
H32 H -0.5499 0.2808 0.5184 0.096 Uiso 0.507(5) 1 calc R U P A 1
H32A H -0.6326 0.2097 0.4667 0.096 Uiso 0.507(5) 1 calc R U P A 1
H32B H -0.6617 0.1993 0.5217 0.096 Uiso 0.507(5) 1 calc R U P A 1
C33 C -0.7780(4) 0.2609(5) 0.47901(16) 0.0613(13) Uani 0.507(5) 1 d . . P A 1
H33 H -0.7819 0.2260 0.4427 0.092 Uiso 0.507(5) 1 calc R U P A 1
H33A H -0.7987 0.3115 0.4809 0.092 Uiso 0.507(5) 1 calc R U P A 1
H33B H -0.8247 0.2148 0.4953 0.092 Uiso 0.507(5) 1 calc R U P A 1
C34 C -0.6019(4) 0.3865(4) 0.47593(15) 0.0586(13) Uani 0.507(5) 1 d . . P A 1
H34 H -0.5276 0.4235 0.4898 0.088 Uiso 0.507(5) 1 calc R U P A 1
H34A H -0.6306 0.4318 0.4793 0.088 Uiso 0.507(5) 1 calc R U P A 1
H34B H -0.6122 0.3490 0.4393 0.088 Uiso 0.507(5) 1 calc R U P A 1
C35 C -0.7198(4) 0.1969(3) 0.50797(16) 0.0566(13) Uani 0.493(5) 1 d . . P A 2
H35 H -0.7891 0.1806 0.5170 0.085 Uiso 0.493(5) 1 calc R U P A 2
H35A H -0.6790 0.1885 0.5332 0.085 Uiso 0.493(5) 1 calc R U P A 2
H35B H -0.7260 0.1535 0.4733 0.085 Uiso 0.493(5) 1 calc R U P A 2
C36 C -0.7183(5) 0.3271(5) 0.47516(16) 0.0633(15) Uani 0.493(5) 1 d . . P A 2
H36 H -0.7870 0.3114 0.4850 0.095 Uiso 0.493(5) 1 calc R U P A 2
H36A H -0.7262 0.2855 0.4397 0.095 Uiso 0.493(5) 1 calc R U P A 2
H36B H -0.6821 0.3959 0.4770 0.095 Uiso 0.493(5) 1 calc R U P A 2
C37 C -0.5551(4) 0.3220(4) 0.49318(15) 0.0543(13) Uani 0.493(5) 1 d . . P A 2
H37 H -0.5667 0.2761 0.4586 0.081 Uiso 0.493(5) 1 calc R U P A 2
H37A H -0.5200 0.3080 0.5182 0.081 Uiso 0.493(5) 1 calc R U P A 2
H37B H -0.5117 0.3890 0.4931 0.081 Uiso 0.493(5) 1 calc R U P A 2
C38 C -0.59419(13) 0.69662(15) 0.88632(7) 0.0457(4) Uani 1 1 d . . . . .
C39 C -0.60460(15) 0.78125(16) 0.90292(8) 0.0531(5) Uani 1 1 d . . . . .
H39 H -0.6117 0.8108 0.8785 0.064 Uiso 1 1 calc R U . . .
C40 C -0.60474(16) 0.82271(17) 0.95479(9) 0.0619(6) Uani 1 1 d . . . . .
H40 H -0.6119 0.8805 0.9652 0.074 Uiso 1 1 calc R U . . .
C41 C -0.59469(15) 0.78254(19) 0.99183(8) 0.0602(6) Uani 1 1 d . . . . .
C42 C -0.58296(15) 0.69979(19) 0.97470(7) 0.0594(6) Uani 1 1 d . . . . .
H42 H -0.5744 0.6711 0.9992 0.071 Uiso 1 1 calc R U . . .
C43 C -0.58308(14) 0.65711(17) 0.92363(7) 0.0515(5) Uani 1 1 d . . . . .
H43 H -0.5754 0.5996 0.9136 0.062 Uiso 1 1 calc R U . . .
C44 C -0.59897(18) 0.8240(2) 1.04931(9) 0.0785(8) Uani 1 1 d . . . . .
C45 C -0.5945(4) 0.9243(3) 1.06192(12) 0.1275(14) Uani 1 1 d . . . . .
H45 H -0.6507 0.9195 1.0393 0.191 Uiso 1 1 calc R U . . .
H45A H -0.5276 0.9713 1.0564 0.191 Uiso 1 1 calc R U . . .
H45B H -0.6025 0.9464 1.0981 0.191 Uiso 1 1 calc R U . . .
C46 C -0.50869(19) 0.8313(3) 1.08299(9) 0.0913(10) Uani 1 1 d . . . . .
H46 H -0.5097 0.8605 1.1196 0.137 Uiso 1 1 calc R U . . .
H46A H -0.4428 0.8723 1.0737 0.137 Uiso 1 1 calc R U . . .
H46B H -0.5160 0.7658 1.0772 0.137 Uiso 1 1 calc R U . . .
C47 C -0.6998(2) 0.7544(3) 1.06112(10) 0.1052(12) Uani 1 1 d . . . . .
H47 H -0.7022 0.6906 1.0547 0.158 Uiso 1 1 calc R U . . .
H47A H -0.7580 0.7472 1.0389 0.158 Uiso 1 1 calc R U . . .
H47B H -0.7046 0.7803 1.0975 0.158 Uiso 1 1 calc R U . . .
N4 N -0.6855(2) 0.2385(2) 0.78409(11) 0.0967(8) Uani 1 1 d . . . . .
C48 C -0.6367(2) 0.2586(2) 0.75302(11) 0.0757(7) Uani 1 1 d . . . . .
C49 C -0.57671(19) 0.27712(19) 0.71238(9) 0.0623(6) Uani 1 1 d . . . . .
C50 C -0.6340(2) 0.2061(2) 0.66351(12) 0.0699(6) Uani 1 1 d . . . . .
N5 N -0.69131(18) 0.1482(2) 0.62682(12) 0.0938(7) Uani 1 1 d . . . . .
C51 C -0.48125(18) 0.35542(18) 0.72037(8) 0.0569(5) Uani 1 1 d . . . . .
C52 C -0.43893(19) 0.44520(19) 0.76608(8) 0.0616(6) Uani 1 1 d . . . . .
C53 C -0.4708(2) 0.4632(2) 0.81382(9) 0.0735(7) Uani 1 1 d . . . . .
H53 H -0.5261 0.4124 0.8225 0.088 Uiso 1 1 calc R U . . .
C54 C -0.4190(2) 0.5580(3) 0.84874(10) 0.0823(9) Uani 1 1 d . . . . .
H54 H -0.4379 0.5717 0.8821 0.099 Uiso 1 1 calc R U . . .
C55 C -0.3412(2) 0.6318(2) 0.83566(10) 0.0785(8) Uani 1 1 d . . . . .
H55 H -0.3084 0.6961 0.8598 0.094 Uiso 1 1 calc R U . . .
C56 C -0.3098(2) 0.6145(2) 0.78825(8) 0.0675(7) Uani 1 1 d . . . . .
H56 H -0.2566 0.6665 0.7795 0.081 Uiso 1 1 calc R U . . .
C57 C -0.35640(18) 0.52061(18) 0.75345(8) 0.0573(5) Uani 1 1 d . . . . .
C58 C -0.33787(16) 0.47805(16) 0.70103(8) 0.0532(5) Uani 1 1 d . . . . .
C59 C -0.26708(16) 0.52190(16) 0.67139(8) 0.0506(5) Uani 1 1 d . . . . .
C60 C -0.26782(15) 0.46293(15) 0.62157(7) 0.0504(5) Uani 1 1 d . . . . .
C61 C -0.33279(15) 0.36170(15) 0.60678(7) 0.0480(5) Uani 1 1 d . . . . .
H61 H -0.3299 0.3221 0.5743 0.058 Uiso 1 1 calc R U . . .
C62 C -0.40126(15) 0.31614(15) 0.63709(7) 0.0497(5) Uani 1 1 d . . . . .
C63 C -0.40910(16) 0.37691(16) 0.68303(7) 0.0503(5) Uani 1 1 d . . . . .
C64 C -0.20303(15) 0.50147(15) 0.58444(8) 0.0488(5) Uani 1 1 d . . . . .
C65 C -0.24452(15) 0.46655(15) 0.53221(8) 0.0518(5) Uani 1 1 d . . . . .
H65 H -0.3151 0.4179 0.5214 0.062 Uiso 1 1 calc R U . . .
C66 C -0.18802(16) 0.49917(16) 0.49525(8) 0.0537(5) Uani 1 1 d . . . . .
H66 H -0.2203 0.4729 0.4601 0.064 Uiso 1 1 calc R U . . .
C67 C -0.08365(16) 0.57059(15) 0.50920(8) 0.0536(5) Uani 1 1 d . . . . .
C68 C -0.04051(16) 0.60531(16) 0.56170(8) 0.0561(5) Uani 1 1 d . . . . .
H68 H 0.0304 0.6530 0.5725 0.067 Uiso 1 1 calc R U . . .
C69 C -0.09770(16) 0.57239(16) 0.59773(8) 0.0560(5) Uani 1 1 d . . . . .
H69 H -0.0653 0.5982 0.6329 0.067 Uiso 1 1 calc R U . . .
N6 N -0.02738(14) 0.60590(15) 0.47275(7) 0.0650(5) Uani 1 1 d . . . . .
C70 C -0.06410(19) 0.5527(2) 0.41875(9) 0.0670(6) Uani 1 1 d . . . . .
H70 H -0.0627 0.4903 0.4108 0.100 Uiso 1 1 calc R U . . .
H70A H -0.0194 0.5911 0.3984 0.100 Uiso 1 1 calc R U . . .
H70B H -0.1354 0.5404 0.4100 0.100 Uiso 1 1 calc R U . . .
C71 C 0.08257(18) 0.6693(2) 0.48779(10) 0.0703(6) Uani 1 1 d . . . . .
H71 H 0.0954 0.7279 0.5163 0.105 Uiso 1 1 calc R U . . .
H71A H 0.1120 0.6882 0.4582 0.105 Uiso 1 1 calc R U . . .
H71B H 0.1152 0.6349 0.4991 0.105 Uiso 1 1 calc R U . . .
C72 C -0.45173(15) 0.20839(15) 0.62274(7) 0.0473(4) Uani 1 1 d . . . . .
C73 C -0.50338(16) 0.14765(16) 0.57331(8) 0.0532(5) Uani 1 1 d . . . . .
H73 H -0.5064 0.1756 0.5474 0.064 Uiso 1 1 calc R U . . .
C74 C -0.55080(16) 0.04678(16) 0.56080(8) 0.0528(5) Uani 1 1 d . . . . .
H74 H -0.5869 0.0070 0.5267 0.063 Uiso 1 1 calc R U . . .
C75 C -0.54660(14) 0.00273(15) 0.59709(7) 0.0464(4) Uani 1 1 d . . . . .
C76 C -0.49081(15) 0.06430(16) 0.64629(7) 0.0476(5) Uani 1 1 d . . . . .
H76 H -0.4843 0.0363 0.6716 0.057 Uiso 1 1 calc R U . . .
C77 C -0.44485(15) 0.16459(15) 0.65921(7) 0.0463(4) Uani 1 1 d . . . . .
H77 H -0.4081 0.2044 0.6932 0.056 Uiso 1 1 calc R U . . .
C78 C -0.59679(16) -0.10814(16) 0.58421(8) 0.0541(5) Uani 1 1 d . . . . .
C79 C -0.6645(2) -0.16213(19) 0.53104(10) 0.0759(7) Uani 1 1 d . . . . .
H79 H -0.6979 -0.2327 0.5251 0.114 Uiso 1 1 calc R U . . .
H79A H -0.6215 -0.1469 0.5044 0.114 Uiso 1 1 calc R U . . .
H79B H -0.7179 -0.1415 0.5294 0.114 Uiso 1 1 calc R U . . .
C80 C -0.5090(2) -0.1360(2) 0.58205(11) 0.0722(6) Uani 1 1 d . . . . .
H80 H -0.4658 -0.1065 0.6163 0.108 Uiso 1 1 calc R U . . .
H80A H -0.4664 -0.1121 0.5568 0.108 Uiso 1 1 calc R U . . .
H80B H -0.5388 -0.2073 0.5717 0.108 Uiso 1 1 calc R U . . .
C81 C -0.6599(2) -0.1404(2) 0.62451(11) 0.0848(8) Uani 1 1 d . . . . .
H81 H -0.6149 -0.1098 0.6583 0.127 Uiso 1 1 calc R U . . .
H81A H -0.6915 -0.2117 0.6153 0.127 Uiso 1 1 calc R U . . .
H81B H -0.7146 -0.1208 0.6262 0.127 Uiso 1 1 calc R U . . .
C82 C -0.19252(16) 0.62876(16) 0.69068(7) 0.0516(5) Uani 1 1 d . . . . .
C83 C -0.10758(18) 0.66592(17) 0.72898(9) 0.0620(6) Uani 1 1 d . . . . .
H83 H -0.0995 0.6232 0.7444 0.074 Uiso 1 1 calc R U . . .
C84 C -0.03523(17) 0.76285(17) 0.74496(8) 0.0595(5) Uani 1 1 d . . . . .
H84 H 0.0211 0.7859 0.7717 0.071 Uiso 1 1 calc R U . . .
C85 C -0.04191(15) 0.82823(16) 0.72316(7) 0.0503(5) Uani 1 1 d . . . . .
C86 C -0.12832(15) 0.79048(16) 0.68503(7) 0.0490(5) Uani 1 1 d . . . . .
H86 H -0.1366 0.8330 0.6695 0.059 Uiso 1 1 calc R U . . .
C87 C -0.20162(15) 0.69335(16) 0.66948(7) 0.0490(5) Uani 1 1 d . . . . .
H87 H -0.2595 0.6704 0.6437 0.059 Uiso 1 1 calc R U . . .
C88 C 0.04298(16) 0.93382(18) 0.73735(9) 0.0622(6) Uani 1 1 d . . . . .
C89 C 0.0764(12) 0.9703(6) 0.7988(4) 0.117(4) Uani 0.460(12) 1 d . . P B 1
H89 H 0.1018 0.9290 0.8081 0.175 Uiso 0.460(12) 1 calc R U P B 1
H89A H 0.1316 1.0383 0.8103 0.175 Uiso 0.460(12) 1 calc R U P B 1
H89B H 0.0164 0.9659 0.8156 0.175 Uiso 0.460(12) 1 calc R U P B 1
C90 C 0.1330(7) 0.9299(7) 0.7161(7) 0.134(5) Uani 0.460(12) 1 d . . P B 1
H90 H 0.1459 0.8819 0.7260 0.202 Uiso 0.460(12) 1 calc R U P B 1
H90A H 0.1191 0.9108 0.6783 0.202 Uiso 0.460(12) 1 calc R U P B 1
H90B H 0.1940 0.9944 0.7298 0.202 Uiso 0.460(12) 1 calc R U P B 1
C91 C 0.0083(10) 0.9974(11) 0.7286(7) 0.090(4) Uani 0.460(12) 1 d . . P B 1
H91 H -0.0522 0.9903 0.7456 0.135 Uiso 0.460(12) 1 calc R U P B 1
H91A H 0.0639 1.0650 0.7428 0.135 Uiso 0.460(12) 1 calc R U P B 1
H91B H -0.0110 0.9813 0.6913 0.135 Uiso 0.460(12) 1 calc R U P B 1
C92 C 0.1297(5) 0.9650(5) 0.7796(3) 0.079(2) Uani 0.540(12) 1 d . . P B 2
H92 H 0.1800 1.0337 0.7858 0.118 Uiso 0.540(12) 1 calc R U P B 2
H92A H 0.1017 0.9574 0.8114 0.118 Uiso 0.540(12) 1 calc R U P B 2
H92B H 0.1641 0.9243 0.7693 0.118 Uiso 0.540(12) 1 calc R U P B 2
C93 C 0.0954(5) 0.9527(5) 0.6874(2) 0.092(3) Uani 0.540(12) 1 d . . P B 2
H93 H 0.0413 0.9332 0.6586 0.138 Uiso 0.540(12) 1 calc R U P B 2
H93A H 0.1446 1.0223 0.6957 0.138 Uiso 0.540(12) 1 calc R U P B 2
H93B H 0.1321 0.9141 0.6776 0.138 Uiso 0.540(12) 1 calc R U P B 2
C94 C -0.0046(8) 1.0057(8) 0.7510(5) 0.076(3) Uani 0.540(12) 1 d . . P B 2
H94 H -0.0613 0.9851 0.7232 0.114 Uiso 0.540(12) 1 calc R U P B 2
H94A H -0.0315 1.0050 0.7836 0.114 Uiso 0.540(12) 1 calc R U P B 2
H94B H 0.0492 1.0721 0.7546 0.114 Uiso 0.540(12) 1 calc R U P B 2
N7 N 0.11779(14) 0.81048(16) 0.98558(7) 0.0671(5) Uani 1 1 d . . . . .
C95 C 0.12147(14) 0.79689(16) 0.94233(8) 0.0518(5) Uani 1 1 d . . . . .
C96 C 0.14187(14) 0.78969(15) 0.89037(7) 0.0469(4) Uani 1 1 d . . . . .
N8 N 0.29515(18) 0.94955(16) 0.88748(9) 0.0826(7) Uani 1 1 d . . . . .
C97 C 0.22797(17) 0.87750(17) 0.88807(8) 0.0582(5) Uani 1 1 d . . . . .
C98 C 0.09300(13) 0.70859(14) 0.84755(7) 0.0411(4) Uani 1 1 d . . . . .
C99 C 0.13518(14) 0.69252(15) 0.79880(7) 0.0429(4) Uani 1 1 d . . . . .
C100 C 0.21770(15) 0.75611(16) 0.78076(8) 0.0506(5) Uani 1 1 d . . . . .
H100 H 0.2559 0.8235 0.8004 0.061 Uiso 1 1 calc R U . . .
C101 C 0.24293(16) 0.71935(17) 0.73389(8) 0.0543(5) Uani 1 1 d . . . . .
H101 H 0.2989 0.7622 0.7213 0.065 Uiso 1 1 calc R U . . .
C102 C 0.18838(16) 0.62175(17) 0.70513(8) 0.0524(5) Uani 1 1 d . . . . .
H102 H 0.2071 0.5982 0.6730 0.063 Uiso 1 1 calc R U . . .
C103 C 0.10615(14) 0.55738(16) 0.72273(7) 0.0470(4) Uani 1 1 d . . . . .
H103 H 0.0687 0.4901 0.7028 0.056 Uiso 1 1 calc R U . . .
C104 C 0.07955(13) 0.59256(14) 0.76968(7) 0.0420(4) Uani 1 1 d . . . . .
C105 C -0.00441(13) 0.54419(14) 0.79751(7) 0.0397(4) Uani 1 1 d . . . . .
C106 C -0.07963(13) 0.44682(14) 0.78340(7) 0.0406(4) Uani 1 1 d . . . . .
C107 C -0.15702(13) 0.42216(14) 0.81543(7) 0.0421(4) Uani 1 1 d . . . . .
C108 C -0.15656(14) 0.49575(15) 0.85685(7) 0.0455(4) Uani 1 1 d . . . . .
H108 H -0.2109 0.4779 0.8767 0.055 Uiso 1 1 calc R U . . .
C109 C -0.08226(13) 0.59360(15) 0.87140(7) 0.0430(4) Uani 1 1 d . . . . .
C110 C -0.00064(13) 0.61666(14) 0.84223(7) 0.0406(4) Uani 1 1 d . . . . .
C111 C -0.24236(13) 0.32094(14) 0.80446(7) 0.0428(4) Uani 1 1 d . . . . .
C112 C -0.34368(13) 0.30565(15) 0.80777(7) 0.0434(4) Uani 1 1 d . . . . .
H112 H -0.3563 0.3604 0.8167 0.052 Uiso 1 1 calc R U . . .
C113 C -0.42562(14) 0.21389(14) 0.79851(7) 0.0438(4) Uani 1 1 d . . . . .
H113 H -0.4937 0.2063 0.8006 0.053 Uiso 1 1 calc R U . . .
C114 C -0.41032(14) 0.13110(14) 0.78608(7) 0.0427(4) Uani 1 1 d . . . . .
C115 C -0.30826(14) 0.14621(15) 0.78365(7) 0.0454(4) Uani 1 1 d . . . . .
H115 H -0.2949 0.0919 0.7760 0.054 Uiso 1 1 calc R U . . .
C116 C -0.22732(14) 0.23859(15) 0.79226(7) 0.0445(4) Uani 1 1 d . . . . .
H116 H -0.1593 0.2465 0.7898 0.053 Uiso 1 1 calc R U . . .
N9 N -0.49250(12) 0.03863(12) 0.77662(7) 0.0520(4) Uani 1 1 d . . . . .
C117 C -0.59819(15) 0.02335(16) 0.77156(8) 0.0532(5) Uani 1 1 d . . . . .
H117 H -0.6128 0.0502 0.8056 0.080 Uiso 1 1 calc R U . . .
H118 H -0.6462 -0.0469 0.7575 0.080 Uiso 1 1 calc R U . . .
H119 H -0.6071 0.0563 0.7481 0.080 Uiso 1 1 calc R U . . .
C118 C -0.47449(18) -0.04336(17) 0.77264(9) 0.0618(5) Uani 1 1 d . . . . .
H120 H -0.4548 -0.0637 0.7389 0.093 Uiso 1 1 calc R U . . .
H121 H -0.5380 -0.0978 0.7761 0.093 Uiso 1 1 calc R U . . .
H122 H -0.4184 -0.0246 0.8002 0.093 Uiso 1 1 calc R U . . .
C119 C -0.10137(13) 0.66493(15) 0.91205(7) 0.0459(4) Uani 1 1 d . . . . .
C120 C -0.13199(15) 0.64622(16) 0.95771(7) 0.0511(5) Uani 1 1 d . . . . .
H123 H -0.1345 0.5904 0.9641 0.061 Uiso 1 1 calc R U . . .
C121 C -0.15873(15) 0.70757(18) 0.99389(8) 0.0553(5) Uani 1 1 d . . . . .
H124 H -0.1781 0.6933 1.0248 0.066 Uiso 1 1 calc R U . . .
C122 C -0.15803(14) 0.78932(17) 0.98630(7) 0.0520(5) Uani 1 1 d . . . . .
C123 C -0.12673(14) 0.80777(16) 0.94070(8) 0.0517(5) Uani 1 1 d . . . . .
H125 H -0.1245 0.8634 0.9343 0.062 Uiso 1 1 calc R U . . .
C124 C -0.09882(14) 0.74719(15) 0.90451(7) 0.0473(4) Uani 1 1 d . . . . .
H126 H -0.0776 0.7624 0.8740 0.057 Uiso 1 1 calc R U . . .
C125 C -0.19003(17) 0.85687(19) 1.02534(8) 0.0609(6) Uani 1 1 d . . . . .
C126 C -0.0972(2) 0.9548(2) 1.04928(12) 0.0961(10) Uani 1 1 d . . . . .
H127 H -0.0714 0.9850 1.0224 0.144 Uiso 1 1 calc R U . . .
H128 H -0.0427 0.9469 1.0655 0.144 Uiso 1 1 calc R U . . .
H129 H -0.1168 0.9968 1.0755 0.144 Uiso 1 1 calc R U . . .
C127 C -0.2348(3) 0.8166(3) 1.06909(11) 0.0930(9) Uani 1 1 d . . . . .
H130 H -0.1817 0.8115 1.0886 0.139 Uiso 1 1 calc R U . . .
H131 H -0.2950 0.7517 1.0543 0.139 Uiso 1 1 calc R U . . .
H132 H -0.2562 0.8608 1.0923 0.139 Uiso 1 1 calc R U . . .
C128 C -0.2756(2) 0.8650(3) 0.99779(10) 0.0950(10) Uani 1 1 d . . . . .
H133 H -0.2988 0.9052 1.0229 0.143 Uiso 1 1 calc R U . . .
H134 H -0.3342 0.7996 0.9816 0.143 Uiso 1 1 calc R U . . .
H135 H -0.2490 0.8953 0.9711 0.143 Uiso 1 1 calc R U . . .
C129 C -0.08218(13) 0.37136(14) 0.73644(7) 0.0402(4) Uani 1 1 d . . . . .
C130 C -0.15864(13) 0.33063(15) 0.69349(7) 0.0441(4) Uani 1 1 d . . . . .
H136 H -0.2074 0.3544 0.6932 0.053 Uiso 1 1 calc R U . . .
C131 C -0.16522(14) 0.25581(15) 0.65098(7) 0.0470(4) Uani 1 1 d . . . . .
H137 H -0.2188 0.2292 0.6222 0.056 Uiso 1 1 calc R U . . .
C132 C -0.09538(14) 0.21868(15) 0.64932(7) 0.0458(4) Uani 1 1 d . . . . .
C133 C -0.01612(14) 0.26312(15) 0.69223(7) 0.0482(5) Uani 1 1 d . . . . .
H138 H 0.0347 0.2416 0.6920 0.058 Uiso 1 1 calc R U . . .
C134 C -0.00980(14) 0.33677(15) 0.73454(7) 0.0449(4) Uani 1 1 d . . . . .
H139 H 0.0447 0.3646 0.7630 0.054 Uiso 1 1 calc R U . . .
C135 C -0.10262(17) 0.13352(16) 0.60382(8) 0.0554(5) Uani 1 1 d . . . . .
C136 C -0.2010(2) 0.0886(2) 0.56430(10) 0.0767(7) Uani 1 1 d . . . . .
H140 H -0.2620 0.0653 0.5813 0.115 Uiso 1 1 calc R U . . .
H141 H -0.2037 0.0336 0.5363 0.115 Uiso 1 1 calc R U . . .
H142 H -0.2003 0.1381 0.5500 0.115 Uiso 1 1 calc R U . . .
C137 C -0.1044(3) 0.0537(2) 0.62423(11) 0.0828(8) Uani 1 1 d . . . . .
H143 H -0.0404 0.0804 0.6486 0.124 Uiso 1 1 calc R U . . .
H144 H -0.1097 -0.0011 0.5952 0.124 Uiso 1 1 calc R U . . .
H145 H -0.1643 0.0309 0.6420 0.124 Uiso 1 1 calc R U . . .
C138 C -0.0079(2) 0.1696(2) 0.57718(10) 0.0738(7) Uani 1 1 d . . . . .
H146 H -0.0065 0.2200 0.5635 0.111 Uiso 1 1 calc R U . . .
H147 H -0.0116 0.1147 0.5487 0.111 Uiso 1 1 calc R U . . .
H148 H 0.0554 0.1972 0.6022 0.111 Uiso 1 1 calc R U . . .


_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
N1 C1 1.145(2) . ?
C1 C2 1.436(3) . ?
C2 C4 1.357(2) . ?
C2 C3 1.431(3) . ?
C3 N2 1.149(2) . ?
C4 C16 1.471(3) . ?
C4 C5 1.478(3) . ?
C5 C6 1.390(3) . ?
C5 C10 1.406(2) . ?
C6 C7 1.386(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.490(3) . ?
C11 C12 1.391(2) . ?
C11 C16 1.410(2) . ?
C12 C13 1.420(3) . ?
C12 C38 1.487(2) . ?
C13 C14 1.386(2) . ?
C13 C17 1.484(2) . ?
C14 C15 1.396(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(3) . ?
C15 C25 1.483(2) . ?
C17 C22 1.387(3) . ?
C17 C18 1.396(2) . ?
C18 C19 1.374(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(3) . ?
C19 H19 0.9500 . ?
C20 N3 1.390(3) . ?
C20 C21 1.397(3) . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
N3 C23 1.442(3) . ?
N3 C24 1.448(3) . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C30 1.391(2) . ?
C25 C26 1.392(3) . ?
C26 C27 1.377(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(3) . ?
C28 C31 1.530(3) . ?
C29 C30 1.377(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.371(5) . ?
C31 C36 1.376(5) . ?
C31 C37 1.561(5) . ?
C31 C33 1.599(5) . ?
C31 C35 1.639(5) . ?
C31 C34 1.653(5) . ?
C32 H32 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 H33 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 H36 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 H37 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C43 1.387(3) . ?
C38 C39 1.392(3) . ?
C39 C40 1.386(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(4) . ?
C41 C44 1.537(3) . ?
C42 C43 1.370(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C47 1.507(4) . ?
C44 C45 1.530(5) . ?
C44 C46 1.537(4) . ?
C45 H45 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 H46 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 H47 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
N4 C48 1.139(3) . ?
C48 C49 1.438(4) . ?
C49 C51 1.360(3) . ?
C49 C50 1.429(4) . ?
C50 N5 1.151(3) . ?
C51 C63 1.474(3) . ?
C51 C52 1.483(3) . ?
C52 C53 1.387(3) . ?
C52 C57 1.411(4) . ?
C53 C54 1.396(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.370(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.375(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.489(3) . ?
C58 C59 1.385(3) . ?
C58 C63 1.416(3) . ?
C59 C60 1.421(3) . ?
C59 C82 1.494(3) . ?
C60 C61 1.402(3) . ?
C60 C64 1.472(3) . ?
C61 C62 1.391(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.400(3) . ?
C62 C72 1.478(3) . ?
C64 C65 1.390(3) . ?
C64 C69 1.408(3) . ?
C65 C66 1.382(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.400(3) . ?
C66 H66 0.9500 . ?
C67 N6 1.384(3) . ?
C67 C68 1.403(3) . ?
C68 C69 1.367(3) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
N6 C70 1.431(3) . ?
N6 C71 1.438(3) . ?
C70 H70 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C71 H71 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C72 C73 1.383(3) . ?
C72 C77 1.400(3) . ?
C73 C74 1.386(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.388(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.395(3) . ?
C75 C78 1.527(3) . ?
C76 C77 1.378(3) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C81 1.501(3) . ?
C78 C79 1.522(3) . ?
C78 C80 1.535(3) . ?
C79 H79 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C80 H80 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C81 H81 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C82 C87 1.380(3) . ?
C82 C83 1.390(3) . ?
C83 C84 1.371(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.387(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.401(3) . ?
C85 C88 1.522(3) . ?
C86 C87 1.377(3) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C91 1.403(13) . ?
C88 C90 1.464(8) . ?
C88 C92 1.499(6) . ?
C88 C94 1.569(11) . ?
C88 C89 1.600(9) . ?
C88 C93 1.609(6) . ?
C89 H89 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C90 H90 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C91 H91 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C92 H92 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C93 H93 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C94 H94 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
N7 C95 1.145(3) . ?
C95 C96 1.437(3) . ?
C96 C98 1.367(3) . ?
C96 C97 1.433(3) . ?
N8 C97 1.143(3) . ?
C98 C110 1.467(3) . ?
C98 C99 1.480(2) . ?
C99 C100 1.394(3) . ?
C99 C104 1.408(3) . ?
C100 C101 1.381(3) . ?
C100 H100 0.9500 . ?
C101 C102 1.377(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.391(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.385(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.482(2) . ?
C105 C106 1.389(3) . ?
C105 C110 1.414(3) . ?
C106 C107 1.422(2) . ?
C106 C129 1.486(3) . ?
C107 C108 1.389(3) . ?
C107 C111 1.485(3) . ?
C108 C109 1.390(3) . ?
C108 H108 0.9500 . ?
C109 C110 1.411(2) . ?
C109 C119 1.488(3) . ?
C111 C116 1.394(3) . ?
C111 C112 1.396(2) . ?
C112 C113 1.373(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.403(3) . ?
C113 H113 0.9500 . ?
C114 N9 1.381(3) . ?
C114 C115 1.404(3) . ?
C115 C116 1.377(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N9 C118 1.438(3) . ?
N9 C117 1.448(3) . ?
C117 H117 0.9800 . ?
C117 H118 0.9800 . ?
C117 H119 0.9800 . ?
C118 H120 0.9800 . ?
C118 H121 0.9800 . ?
C118 H122 0.9800 . ?
C119 C124 1.386(3) . ?
C119 C120 1.397(3) . ?
C120 C121 1.385(3) . ?
C120 H123 0.9500 . ?
C121 C122 1.389(3) . ?
C121 H124 0.9500 . ?
C122 C123 1.396(3) . ?
C122 C125 1.537(3) . ?
C123 C124 1.388(3) . ?
C123 H125 0.9500 . ?
C124 H126 0.9500 . ?
C125 C126 1.497(4) . ?
C125 C128 1.523(4) . ?
C125 C127 1.535(4) . ?
C126 H127 0.9800 . ?
C126 H128 0.9800 . ?
C126 H129 0.9800 . ?
C127 H130 0.9800 . ?
C127 H131 0.9800 . ?
C127 H132 0.9800 . ?
C128 H133 0.9800 . ?
C128 H134 0.9800 . ?
C128 H135 0.9800 . ?
C129 C130 1.387(3) . ?
C129 C134 1.396(3) . ?
C130 C131 1.386(3) . ?
C130 H136 0.9500 . ?
C131 C132 1.392(3) . ?
C131 H137 0.9500 . ?
C132 C133 1.403(3) . ?
C132 C135 1.533(3) . ?
C133 C134 1.372(3) . ?
C133 H138 0.9500 . ?
C134 H139 0.9500 . ?
C135 C138 1.527(3) . ?
C135 C136 1.528(3) . ?
C135 C137 1.532(4) . ?
C136 H140 0.9800 . ?
C136 H141 0.9800 . ?
C136 H142 0.9800 . ?
C137 H143 0.9800 . ?
C137 H144 0.9800 . ?
C137 H145 0.9800 . ?
C138 H146 0.9800 . ?
C138 H147 0.9800 . ?
C138 H148 0.9800 . ?

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
N1 C1 C2 177.7(2) . . ?
C4 C2 C3 123.31(16) . . ?
C4 C2 C1 122.75(16) . . ?
C3 C2 C1 113.43(15) . . ?
N2 C3 C2 173.0(2) . . ?
C2 C4 C16 127.73(16) . . ?
C2 C4 C5 124.64(17) . . ?
C16 C4 C5 106.01(14) . . ?
C6 C5 C10 120.63(16) . . ?
C6 C5 C4 131.27(16) . . ?
C10 C5 C4 108.05(15) . . ?
C7 C6 C5 118.57(17) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 C6 120.85(19) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 121.03(18) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 118.89(17) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C10 C5 120.00(17) . . ?
C9 C10 C11 132.11(16) . . ?
C5 C10 C11 107.80(15) . . ?
C12 C11 C16 122.14(17) . . ?
C12 C11 C10 129.69(15) . . ?
C16 C11 C10 107.99(14) . . ?
C11 C12 C13 116.94(15) . . ?
C11 C12 C38 122.34(17) . . ?
C13 C12 C38 120.68(15) . . ?
C14 C13 C12 119.62(15) . . ?
C14 C13 C17 118.33(17) . . ?
C12 C13 C17 122.02(15) . . ?
C13 C14 C15 124.25(17) . . ?
C13 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C14 C15 C16 115.72(15) . . ?
C14 C15 C25 118.32(16) . . ?
C16 C15 C25 125.90(15) . . ?
C15 C16 C11 120.81(16) . . ?
C15 C16 C4 131.40(15) . . ?
C11 C16 C4 107.74(15) . . ?
C22 C17 C18 117.17(16) . . ?
C22 C17 C13 119.93(15) . . ?
C18 C17 C13 122.88(17) . . ?
C19 C18 C17 121.62(19) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 121.14(17) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
N3 C20 C21 121.33(19) . . ?
N3 C20 C19 121.14(17) . . ?
C21 C20 C19 117.49(17) . . ?
C22 C21 C20 120.72(19) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C17 121.82(16) . . ?
C21 C22 H22 119.1 . . ?
C17 C22 H22 119.1 . . ?
C20 N3 C23 118.75(19) . . ?
C20 N3 C24 119.98(18) . . ?
C23 N3 C24 117.14(19) . . ?
N3 C23 H23 109.5 . . ?
N3 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C24 H24 109.5 . . ?
N3 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C30 C25 C26 116.89(16) . . ?
C30 C25 C15 122.87(15) . . ?
C26 C25 C15 120.23(14) . . ?
C27 C26 C25 121.53(15) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 121.95(17) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C29 116.07(16) . . ?
C27 C28 C31 121.35(17) . . ?
C29 C28 C31 122.57(16) . . ?
C30 C29 C28 122.10(16) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 C25 121.40(16) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C32 C31 C28 113.3(2) . . ?
C36 C31 C28 111.9(2) . . ?
C36 C31 C37 114.2(3) . . ?
C28 C31 C37 111.0(2) . . ?
C32 C31 C33 112.9(3) . . ?
C28 C31 C33 112.4(2) . . ?
C36 C31 C35 111.6(4) . . ?
C28 C31 C35 105.6(2) . . ?
C37 C31 C35 101.8(3) . . ?
C32 C31 C34 110.3(3) . . ?
C28 C31 C34 107.4(2) . . ?
C33 C31 C34 99.6(3) . . ?
C31 C32 H32 109.5 . . ?
C31 C32 H32A 109.5 . . ?
H32 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C33 H33 109.5 . . ?
C31 C33 H33A 109.5 . . ?
H33 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C34 H34 109.5 . . ?
C31 C34 H34A 109.5 . . ?
H34 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C35 H35 109.5 . . ?
C31 C35 H35A 109.5 . . ?
H35 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C36 H36 109.5 . . ?
C31 C36 H36A 109.5 . . ?
H36 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C37 H37 109.5 . . ?
C31 C37 H37A 109.5 . . ?
H37 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C43 C38 C39 117.38(17) . . ?
C43 C38 C12 121.08(18) . . ?
C39 C38 C12 121.43(18) . . ?
C40 C39 C38 120.4(2) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 122.0(2) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C42 C41 C40 116.57(18) . . ?
C42 C41 C44 120.0(2) . . ?
C40 C41 C44 123.4(2) . . ?
C43 C42 C41 122.6(2) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C42 C43 C38 121.0(2) . . ?
C42 C43 H43 119.5 . . ?
C38 C43 H43 119.5 . . ?
C47 C44 C45 108.6(3) . . ?
C47 C44 C46 108.7(3) . . ?
C45 C44 C46 110.1(3) . . ?
C47 C44 C41 108.2(2) . . ?
C45 C44 C41 111.6(3) . . ?
C46 C44 C41 109.5(2) . . ?
C44 C45 H45 109.5 . . ?
C44 C45 H45A 109.5 . . ?
H45 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C46 H46 109.5 . . ?
C44 C46 H46A 109.5 . . ?
H46 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C47 H47 109.5 . . ?
C44 C47 H47A 109.5 . . ?
H47 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N4 C48 C49 176.1(3) . . ?
C51 C49 C50 126.1(2) . . ?
C51 C49 C48 123.2(2) . . ?
C50 C49 C48 110.6(2) . . ?
N5 C50 C49 171.2(3) . . ?
C49 C51 C63 127.9(2) . . ?
C49 C51 C52 124.9(2) . . ?
C63 C51 C52 106.3(2) . . ?
C53 C52 C57 120.8(2) . . ?
C53 C52 C51 130.8(3) . . ?
C57 C52 C51 108.29(19) . . ?
C52 C53 C54 118.0(3) . . ?
C52 C53 H53 121.0 . . ?
C54 C53 H53 121.0 . . ?
C55 C54 C53 121.0(2) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C54 C55 C56 121.2(3) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C57 119.4(3) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C52 119.5(2) . . ?
C56 C57 C58 132.4(2) . . ?
C52 C57 C58 108.2(2) . . ?
C59 C58 C63 121.64(18) . . ?
C59 C58 C57 130.4(2) . . ?
C63 C58 C57 108.0(2) . . ?
C58 C59 C60 118.33(19) . . ?
C58 C59 C82 121.20(18) . . ?
C60 C59 C82 120.47(19) . . ?
C61 C60 C59 118.53(19) . . ?
C61 C60 C64 117.55(17) . . ?
C59 C60 C64 123.91(19) . . ?
C62 C61 C60 123.52(18) . . ?
C62 C61 H61 118.2 . . ?
C60 C61 H61 118.2 . . ?
C61 C62 C63 116.93(19) . . ?
C61 C62 C72 119.08(17) . . ?
C63 C62 C72 123.60(18) . . ?
C62 C63 C58 120.19(19) . . ?
C62 C63 C51 131.4(2) . . ?
C58 C63 C51 108.40(18) . . ?
C65 C64 C69 115.51(19) . . ?
C65 C64 C60 120.13(18) . . ?
C69 C64 C60 124.34(18) . . ?
C66 C65 C64 123.16(19) . . ?
C66 C65 H65 118.4 . . ?
C64 C65 H65 118.4 . . ?
C65 C66 C67 120.60(19) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
N6 C67 C66 121.01(19) . . ?
N6 C67 C68 122.24(19) . . ?
C66 C67 C68 116.7(2) . . ?
C69 C68 C67 121.83(19) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C68 C69 C64 122.14(19) . . ?
C68 C69 H69 118.9 . . ?
C64 C69 H69 118.9 . . ?
C67 N6 C70 120.14(19) . . ?
C67 N6 C71 118.46(19) . . ?
C70 N6 C71 116.55(19) . . ?
N6 C70 H70 109.5 . . ?
N6 C70 H70A 109.5 . . ?
H70 C70 H70A 109.5 . . ?
N6 C70 H70B 109.5 . . ?
H70 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N6 C71 H71 109.5 . . ?
N6 C71 H71A 109.5 . . ?
H71 C71 H71A 109.5 . . ?
N6 C71 H71B 109.5 . . ?
H71 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C73 C72 C77 117.67(19) . . ?
C73 C72 C62 122.31(18) . . ?
C77 C72 C62 119.98(17) . . ?
C72 C73 C74 121.35(19) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 H73 119.3 . . ?
C73 C74 C75 121.31(18) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
C74 C75 C76 117.13(19) . . ?
C74 C75 C78 122.47(18) . . ?
C76 C75 C78 120.37(17) . . ?
C77 C76 C75 121.83(18) . . ?
C77 C76 H76 119.1 . . ?
C75 C76 H76 119.1 . . ?
C76 C77 C72 120.63(18) . . ?
C76 C77 H77 119.7 . . ?
C72 C77 H77 119.7 . . ?
C81 C78 C79 109.6(2) . . ?
C81 C78 C75 111.02(18) . . ?
C79 C78 C75 112.22(18) . . ?
C81 C78 C80 110.1(2) . . ?
C79 C78 C80 106.4(2) . . ?
C75 C78 C80 107.38(18) . . ?
C78 C79 H79 109.5 . . ?
C78 C79 H79A 109.5 . . ?
H79 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C80 H80 109.5 . . ?
C78 C80 H80A 109.5 . . ?
H80 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C81 H81 109.5 . . ?
C78 C81 H81A 109.5 . . ?
H81 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C87 C82 C83 117.4(2) . . ?
C87 C82 C59 121.70(17) . . ?
C83 C82 C59 120.78(18) . . ?
C84 C83 C82 121.4(2) . . ?
C84 C83 H83 119.3 . . ?
C82 C83 H83 119.3 . . ?
C83 C84 C85 121.84(19) . . ?
C83 C84 H84 119.1 . . ?
C85 C84 H84 119.1 . . ?
C84 C85 C86 116.4(2) . . ?
C84 C85 C88 122.07(18) . . ?
C86 C85 C88 121.47(19) . . ?
C87 C86 C85 121.72(19) . . ?
C87 C86 H86 119.1 . . ?
C85 C86 H86 119.1 . . ?
C86 C87 C82 121.18(18) . . ?
C86 C87 H87 119.4 . . ?
C82 C87 H87 119.4 . . ?
C91 C88 C90 120.6(6) . . ?
C91 C88 C85 113.7(6) . . ?
C90 C88 C85 106.1(4) . . ?
C92 C88 C85 115.8(3) . . ?
C92 C88 C94 109.7(6) . . ?
C85 C88 C94 110.7(4) . . ?
C91 C88 C89 104.6(7) . . ?
C90 C88 C89 104.9(7) . . ?
C85 C88 C89 105.6(4) . . ?
C92 C88 C93 106.6(4) . . ?
C85 C88 C93 109.8(3) . . ?
C94 C88 C93 103.6(5) . . ?
C88 C89 H89 109.5 . . ?
C88 C89 H89A 109.5 . . ?
H89 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C90 H90 109.5 . . ?
C88 C90 H90A 109.5 . . ?
H90 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C91 H91 109.5 . . ?
C88 C91 H91A 109.5 . . ?
H91 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C92 H92 109.5 . . ?
C88 C92 H92A 109.5 . . ?
H92 C92 H92A 109.5 . . ?
C88 C92 H92B 109.5 . . ?
H92 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C88 C93 H93 109.5 . . ?
C88 C93 H93A 109.5 . . ?
H93 C93 H93A 109.5 . . ?
C88 C93 H93B 109.5 . . ?
H93 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C88 C94 H94 109.5 . . ?
C88 C94 H94A 109.5 . . ?
H94 C94 H94A 109.5 . . ?
C88 C94 H94B 109.5 . . ?
H94 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N7 C95 C96 171.7(2) . . ?
C98 C96 C97 121.65(17) . . ?
C98 C96 C95 126.34(18) . . ?
C97 C96 C95 111.83(18) . . ?
N8 C97 C96 177.4(2) . . ?
C96 C98 C110 128.50(16) . . ?
C96 C98 C99 124.80(17) . . ?
C110 C98 C99 106.19(16) . . ?
C100 C99 C104 120.19(16) . . ?
C100 C99 C98 131.40(19) . . ?
C104 C99 C98 108.33(16) . . ?
C101 C100 C99 118.8(2) . . ?
C101 C100 H100 120.6 . . ?
C99 C100 H100 120.6 . . ?
C102 C101 C100 121.21(18) . . ?
C102 C101 H101 119.4 . . ?
C100 C101 H101 119.4 . . ?
C101 C102 C103 120.62(17) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 H102 119.7 . . ?
C104 C103 C102 119.19(19) . . ?
C104 C103 H103 120.4 . . ?
C102 C103 H103 120.4 . . ?
C103 C104 C99 119.97(17) . . ?
C103 C104 C105 131.87(19) . . ?
C99 C104 C105 108.11(15) . . ?
C106 C105 C110 123.02(15) . . ?
C106 C105 C104 128.92(16) . . ?
C110 C105 C104 107.97(16) . . ?
C105 C106 C107 116.83(16) . . ?
C105 C106 C129 122.39(15) . . ?
C107 C106 C129 120.76(17) . . ?
C108 C107 C106 119.19(17) . . ?
C108 C107 C111 118.42(15) . . ?
C106 C107 C111 122.30(17) . . ?
C107 C108 C109 124.72(16) . . ?
C107 C108 H108 117.6 . . ?
C109 C108 H108 117.6 . . ?
C108 C109 C110 116.01(17) . . ?
C108 C109 C119 117.61(15) . . ?
C110 C109 C119 126.07(17) . . ?
C109 C110 C105 119.76(17) . . ?
C109 C110 C98 131.75(17) . . ?
C105 C110 C98 108.42(14) . . ?
C116 C111 C112 116.91(18) . . ?
C116 C111 C107 123.72(16) . . ?
C112 C111 C107 119.34(17) . . ?
C113 C112 C111 122.01(18) . . ?
C113 C112 H112 119.0 . . ?
C111 C112 H112 119.0 . . ?
C112 C113 C114 120.95(16) . . ?
C112 C113 H113 119.5 . . ?
C114 C113 H113 119.5 . . ?
N9 C114 C113 121.18(16) . . ?
N9 C114 C115 121.52(18) . . ?
C113 C114 C115 117.30(18) . . ?
C116 C115 C114 120.92(18) . . ?
C116 C115 H115 119.5 . . ?
C114 C115 H115 119.5 . . ?
C115 C116 C111 121.89(16) . . ?
C115 C116 H116 119.1 . . ?
C111 C116 H116 119.1 . . ?
C114 N9 C118 120.66(17) . . ?
C114 N9 C117 120.26(17) . . ?
C118 N9 C117 119.07(17) . . ?
N9 C117 H117 109.5 . . ?
N9 C117 H118 109.5 . . ?
H117 C117 H118 109.5 . . ?
N9 C117 H119 109.5 . . ?
H117 C117 H119 109.5 . . ?
H118 C117 H119 109.5 . . ?
N9 C118 H120 109.5 . . ?
N9 C118 H121 109.5 . . ?
H120 C118 H121 109.5 . . ?
N9 C118 H122 109.5 . . ?
H120 C118 H122 109.5 . . ?
H121 C118 H122 109.5 . . ?
C124 C119 C120 117.34(17) . . ?
C124 C119 C109 121.92(16) . . ?
C120 C119 C109 120.49(18) . . ?
C121 C120 C119 121.2(2) . . ?
C121 C120 H123 119.4 . . ?
C119 C120 H123 119.4 . . ?
C120 C121 C122 121.91(18) . . ?
C120 C121 H124 119.0 . . ?
C122 C121 H124 119.0 . . ?
C121 C122 C123 116.51(18) . . ?
C121 C122 C125 122.71(18) . . ?
C123 C122 C125 120.8(2) . . ?
C124 C123 C122 121.9(2) . . ?
C124 C123 H125 119.0 . . ?
C122 C123 H125 119.0 . . ?
C119 C124 C123 121.14(18) . . ?
C119 C124 H126 119.4 . . ?
C123 C124 H126 119.4 . . ?
C126 C125 C128 111.5(3) . . ?
C126 C125 C127 107.9(2) . . ?
C128 C125 C127 106.4(2) . . ?
C126 C125 C122 109.48(18) . . ?
C128 C125 C122 109.22(18) . . ?
C127 C125 C122 112.4(2) . . ?
C125 C126 H127 109.5 . . ?
C125 C126 H128 109.5 . . ?
H127 C126 H128 109.5 . . ?
C125 C126 H129 109.5 . . ?
H127 C126 H129 109.5 . . ?
H128 C126 H129 109.5 . . ?
C125 C127 H130 109.5 . . ?
C125 C127 H131 109.5 . . ?
H130 C127 H131 109.5 . . ?
C125 C127 H132 109.5 . . ?
H130 C127 H132 109.5 . . ?
H131 C127 H132 109.5 . . ?
C125 C128 H133 109.5 . . ?
C125 C128 H134 109.5 . . ?
H133 C128 H134 109.5 . . ?
C125 C128 H135 109.5 . . ?
H133 C128 H135 109.5 . . ?
H134 C128 H135 109.5 . . ?
C130 C129 C134 117.59(17) . . ?
C130 C129 C106 121.09(15) . . ?
C134 C129 C106 121.29(16) . . ?
C131 C130 C129 121.21(17) . . ?
C131 C130 H136 119.4 . . ?
C129 C130 H136 119.4 . . ?
C130 C131 C132 121.67(17) . . ?
C130 C131 H137 119.2 . . ?
C132 C131 H137 119.2 . . ?
C131 C132 C133 116.46(17) . . ?
C131 C132 C135 123.11(18) . . ?
C133 C132 C135 120.43(17) . . ?
C134 C133 C132 121.98(17) . . ?
C134 C133 H138 119.0 . . ?
C132 C133 H138 119.0 . . ?
C133 C134 C129 121.02(17) . . ?
C133 C134 H139 119.5 . . ?
C129 C134 H139 119.5 . . ?
C138 C135 C136 109.23(19) . . ?
C138 C135 C137 108.8(2) . . ?
C136 C135 C137 108.2(2) . . ?
C138 C135 C132 109.52(18) . . ?
C136 C135 C132 111.82(19) . . ?
C137 C135 C132 109.22(18) . . ?
C135 C136 H140 109.5 . . ?
C135 C136 H141 109.5 . . ?
H140 C136 H141 109.5 . . ?
C135 C136 H142 109.5 . . ?
H140 C136 H142 109.5 . . ?
H141 C136 H142 109.5 . . ?
C135 C137 H143 109.5 . . ?
C135 C137 H144 109.5 . . ?
H143 C137 H144 109.5 . . ?
C135 C137 H145 109.5 . . ?
H143 C137 H145 109.5 . . ?
H144 C137 H145 109.5 . . ?
C135 C138 H146 109.5 . . ?
C135 C138 H147 109.5 . . ?
H146 C138 H147 109.5 . . ?
C135 C138 H148 109.5 . . ?
H146 C138 H148 109.5 . . ?
H147 C138 H148 109.5 . . ?

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
C3 C2 C4 C16 7.3(3) . . . . ?
C1 C2 C4 C16 178.66(16) . . . . ?
C3 C2 C4 C5 -156.06(17) . . . . ?
C1 C2 C4 C5 15.3(3) . . . . ?
C2 C4 C5 C6 -25.4(3) . . . . ?
C16 C4 C5 C6 168.21(19) . . . . ?
C2 C4 C5 C10 152.05(16) . . . . ?
C16 C4 C5 C10 -14.36(18) . . . . ?
C10 C5 C6 C7 -1.8(3) . . . . ?
C4 C5 C6 C7 175.35(19) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C9 C10 C5 -1.4(3) . . . . ?
C8 C9 C10 C11 174.59(19) . . . . ?
C6 C5 C10 C9 2.3(3) . . . . ?
C4 C5 C10 C9 -175.42(16) . . . . ?
C6 C5 C10 C11 -174.54(16) . . . . ?
C4 C5 C10 C11 7.71(19) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C5 C10 C11 C12 177.29(17) . . . . ?
C9 C10 C11 C16 -174.20(19) . . . . ?
C5 C10 C11 C16 2.15(19) . . . . ?
C16 C11 C12 C13 5.9(2) . . . . ?
C10 C11 C12 C13 -168.67(17) . . . . ?
C16 C11 C12 C38 -176.60(16) . . . . ?
C10 C11 C12 C38 8.9(3) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C38 C12 C13 C14 -177.54(16) . . . . ?
C11 C12 C13 C17 177.89(15) . . . . ?
C38 C12 C13 C17 0.3(2) . . . . ?
C12 C13 C14 C15 -3.1(3) . . . . ?
C17 C13 C14 C15 178.93(15) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C13 C14 C15 C25 177.67(16) . . . . ?
C14 C15 C16 C11 5.6(2) . . . . ?
C25 C15 C16 C11 -171.55(15) . . . . ?
C14 C15 C16 C4 -177.25(16) . . . . ?
C25 C15 C16 C4 5.6(3) . . . . ?
C12 C11 C16 C15 -9.0(3) . . . . ?
C10 C11 C16 C15 166.59(15) . . . . ?
C12 C11 C16 C4 173.27(15) . . . . ?
C10 C11 C16 C4 -11.15(18) . . . . ?
C2 C4 C16 C15 32.4(3) . . . . ?
C5 C4 C16 C15 -161.74(17) . . . . ?
C2 C4 C16 C11 -150.19(17) . . . . ?
C5 C4 C16 C11 15.66(18) . . . . ?
C14 C13 C17 C22 44.1(2) . . . . ?
C12 C13 C17 C22 -133.75(18) . . . . ?
C14 C13 C17 C18 -133.87(18) . . . . ?
C12 C13 C17 C18 48.2(2) . . . . ?
C22 C17 C18 C19 0.8(3) . . . . ?
C13 C17 C18 C19 178.87(16) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 N3 175.95(18) . . . . ?
C18 C19 C20 C21 -1.7(3) . . . . ?
N3 C20 C21 C22 -176.44(18) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C20 C21 C22 C17 0.3(3) . . . . ?
C18 C17 C22 C21 -1.3(3) . . . . ?
C13 C17 C22 C21 -179.43(16) . . . . ?
C21 C20 N3 C23 177.0(2) . . . . ?
C19 C20 N3 C23 -0.5(3) . . . . ?
C21 C20 N3 C24 -26.5(3) . . . . ?
C19 C20 N3 C24 156.0(2) . . . . ?
C14 C15 C25 C30 -136.92(18) . . . . ?
C16 C15 C25 C30 40.2(3) . . . . ?
C14 C15 C25 C26 41.7(2) . . . . ?
C16 C15 C25 C26 -141.19(18) . . . . ?
C30 C25 C26 C27 -2.5(3) . . . . ?
C15 C25 C26 C27 178.85(18) . . . . ?
C25 C26 C27 C28 1.4(3) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C26 C27 C28 C31 179.7(2) . . . . ?
C27 C28 C29 C30 -1.5(3) . . . . ?
C31 C28 C29 C30 179.45(19) . . . . ?
C28 C29 C30 C25 0.4(3) . . . . ?
C26 C25 C30 C29 1.6(3) . . . . ?
C15 C25 C30 C29 -179.79(17) . . . . ?
C27 C28 C31 C32 -118.5(3) . . . . ?
C29 C28 C31 C32 60.6(4) . . . . ?
C27 C28 C31 C36 55.7(4) . . . . ?
C29 C28 C31 C36 -125.2(4) . . . . ?
C27 C28 C31 C37 -175.4(3) . . . . ?
C29 C28 C31 C37 3.6(3) . . . . ?
C27 C28 C31 C33 11.0(4) . . . . ?
C29 C28 C31 C33 -170.0(3) . . . . ?
C27 C28 C31 C35 -65.9(3) . . . . ?
C29 C28 C31 C35 113.1(3) . . . . ?
C27 C28 C31 C34 119.5(3) . . . . ?
C29 C28 C31 C34 -61.5(3) . . . . ?
C11 C12 C38 C43 -119.3(2) . . . . ?
C13 C12 C38 C43 58.1(2) . . . . ?
C11 C12 C38 C39 64.6(2) . . . . ?
C13 C12 C38 C39 -118.0(2) . . . . ?
C43 C38 C39 C40 -0.6(3) . . . . ?
C12 C38 C39 C40 175.61(17) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C39 C40 C41 C42 0.9(3) . . . . ?
C39 C40 C41 C44 -177.4(2) . . . . ?
C40 C41 C42 C43 -1.3(3) . . . . ?
C44 C41 C42 C43 177.14(19) . . . . ?
C41 C42 C43 C38 0.7(3) . . . . ?
C39 C38 C43 C42 0.3(3) . . . . ?
C12 C38 C43 C42 -175.94(17) . . . . ?
C42 C41 C44 C47 -69.7(3) . . . . ?
C40 C41 C44 C47 108.6(3) . . . . ?
C42 C41 C44 C45 170.8(3) . . . . ?
C40 C41 C44 C45 -10.9(3) . . . . ?
C42 C41 C44 C46 48.6(3) . . . . ?
C40 C41 C44 C46 -133.1(3) . . . . ?
C50 C49 C51 C63 -10.2(3) . . . . ?
C48 C49 C51 C63 173.9(2) . . . . ?
C50 C49 C51 C52 157.3(2) . . . . ?
C48 C49 C51 C52 -18.6(3) . . . . ?
C49 C51 C52 C53 15.9(3) . . . . ?
C63 C51 C52 C53 -174.3(2) . . . . ?
C49 C51 C52 C57 -160.8(2) . . . . ?
C63 C51 C52 C57 9.0(2) . . . . ?
C57 C52 C53 C54 0.3(3) . . . . ?
C51 C52 C53 C54 -176.1(2) . . . . ?
C52 C53 C54 C55 2.0(3) . . . . ?
C53 C54 C55 C56 -1.6(4) . . . . ?
C54 C55 C56 C57 -1.0(3) . . . . ?
C55 C56 C57 C52 3.2(3) . . . . ?
C55 C56 C57 C58 -177.4(2) . . . . ?
C53 C52 C57 C56 -2.9(3) . . . . ?
C51 C52 C57 C56 174.23(17) . . . . ?
C53 C52 C57 C58 177.64(18) . . . . ?
C51 C52 C57 C58 -5.2(2) . . . . ?
C56 C57 C58 C59 -0.4(3) . . . . ?
C52 C57 C58 C59 178.94(18) . . . . ?
C56 C57 C58 C63 180.0(2) . . . . ?
C52 C57 C58 C63 -0.7(2) . . . . ?
C63 C58 C59 C60 0.6(3) . . . . ?
C57 C58 C59 C60 -178.92(17) . . . . ?
C63 C58 C59 C82 179.78(16) . . . . ?
C57 C58 C59 C82 0.2(3) . . . . ?
C58 C59 C60 C61 -6.2(2) . . . . ?
C82 C59 C60 C61 174.61(16) . . . . ?
C58 C59 C60 C64 174.71(16) . . . . ?
C82 C59 C60 C64 -4.4(3) . . . . ?
C59 C60 C61 C62 3.8(3) . . . . ?
C64 C60 C61 C62 -177.06(16) . . . . ?
C60 C61 C62 C63 4.3(3) . . . . ?
C60 C61 C62 C72 -168.71(17) . . . . ?
C61 C62 C63 C58 -10.0(3) . . . . ?
C72 C62 C63 C58 162.72(17) . . . . ?
C61 C62 C63 C51 171.40(18) . . . . ?
C72 C62 C63 C51 -15.9(3) . . . . ?
C59 C58 C63 C62 7.8(3) . . . . ?
C57 C58 C63 C62 -172.60(16) . . . . ?
C59 C58 C63 C51 -173.32(16) . . . . ?
C57 C58 C63 C51 6.3(2) . . . . ?
C49 C51 C63 C62 -21.3(3) . . . . ?
C52 C51 C63 C62 169.36(19) . . . . ?
C49 C51 C63 C58 160.0(2) . . . . ?
C52 C51 C63 C58 -9.4(2) . . . . ?
C61 C60 C64 C65 42.7(2) . . . . ?
C59 C60 C64 C65 -138.23(19) . . . . ?
C61 C60 C64 C69 -136.1(2) . . . . ?
C59 C60 C64 C69 43.0(3) . . . . ?
C69 C64 C65 C66 -0.9(3) . . . . ?
C60 C64 C65 C66 -179.72(19) . . . . ?
C64 C65 C66 C67 0.1(3) . . . . ?
C65 C66 C67 N6 -177.96(19) . . . . ?
C65 C66 C67 C68 0.8(3) . . . . ?
N6 C67 C68 C69 177.7(2) . . . . ?
C66 C67 C68 C69 -1.0(3) . . . . ?
C67 C68 C69 C64 0.3(3) . . . . ?
C65 C64 C69 C68 0.6(3) . . . . ?
C60 C64 C69 C68 179.45(19) . . . . ?
C66 C67 N6 C70 -17.3(3) . . . . ?
C68 C67 N6 C70 164.0(2) . . . . ?
C66 C67 N6 C71 -171.8(2) . . . . ?
C68 C67 N6 C71 9.5(3) . . . . ?
C61 C62 C72 C73 -51.3(3) . . . . ?
C63 C62 C72 C73 136.1(2) . . . . ?
C61 C62 C72 C77 126.27(19) . . . . ?
C63 C62 C72 C77 -46.3(3) . . . . ?
C77 C72 C73 C74 2.8(3) . . . . ?
C62 C72 C73 C74 -179.52(18) . . . . ?
C72 C73 C74 C75 -1.3(3) . . . . ?
C73 C74 C75 C76 -1.3(3) . . . . ?
C73 C74 C75 C78 -179.12(18) . . . . ?
C74 C75 C76 C77 2.4(3) . . . . ?
C78 C75 C76 C77 -179.80(17) . . . . ?
C75 C76 C77 C72 -0.8(3) . . . . ?
C73 C72 C77 C76 -1.8(3) . . . . ?
C62 C72 C77 C76 -179.51(17) . . . . ?
C74 C75 C78 C81 -132.1(2) . . . . ?
C76 C75 C78 C81 50.1(3) . . . . ?
C74 C75 C78 C79 -9.1(3) . . . . ?
C76 C75 C78 C79 173.15(19) . . . . ?
C74 C75 C78 C80 107.5(2) . . . . ?
C76 C75 C78 C80 -70.2(2) . . . . ?
C58 C59 C82 C87 -109.7(2) . . . . ?
C60 C59 C82 C87 69.4(2) . . . . ?
C58 C59 C82 C83 73.9(3) . . . . ?
C60 C59 C82 C83 -107.0(2) . . . . ?
C87 C82 C83 C84 -0.3(3) . . . . ?
C59 C82 C83 C84 176.2(2) . . . . ?
C82 C83 C84 C85 -1.2(4) . . . . ?
C83 C84 C85 C86 1.9(3) . . . . ?
C83 C84 C85 C88 -174.5(2) . . . . ?
C84 C85 C86 C87 -1.1(3) . . . . ?
C88 C85 C86 C87 175.37(18) . . . . ?
C85 C86 C87 C82 -0.5(3) . . . . ?
C83 C82 C87 C86 1.2(3) . . . . ?
C59 C82 C87 C86 -175.32(18) . . . . ?
C84 C85 C88 C91 -156.4(7) . . . . ?
C86 C85 C88 C91 27.4(8) . . . . ?
C84 C85 C88 C90 68.7(7) . . . . ?
C86 C85 C88 C90 -107.5(7) . . . . ?
C84 C85 C88 C92 -5.1(5) . . . . ?
C86 C85 C88 C92 178.7(4) . . . . ?
C84 C85 C88 C94 -130.7(5) . . . . ?
C86 C85 C88 C94 53.1(5) . . . . ?
C84 C85 C88 C89 -42.3(7) . . . . ?
C86 C85 C88 C89 141.5(7) . . . . ?
C84 C85 C88 C93 115.6(4) . . . . ?
C86 C85 C88 C93 -60.6(5) . . . . ?
C97 C96 C98 C110 -174.35(19) . . . . ?
C95 C96 C98 C110 10.8(3) . . . . ?
C97 C96 C98 C99 15.0(3) . . . . ?
C95 C96 C98 C99 -159.80(19) . . . . ?
C96 C98 C99 C100 -13.2(3) . . . . ?
C110 C98 C99 C100 174.43(19) . . . . ?
C96 C98 C99 C104 163.67(17) . . . . ?
C110 C98 C99 C104 -8.71(19) . . . . ?
C104 C99 C100 C101 0.5(3) . . . . ?
C98 C99 C100 C101 177.06(19) . . . . ?
C99 C100 C101 C102 -0.1(3) . . . . ?
C100 C101 C102 C103 -0.1(3) . . . . ?
C101 C102 C103 C104 0.0(3) . . . . ?
C102 C103 C104 C99 0.4(3) . . . . ?
C102 C103 C104 C105 177.73(18) . . . . ?
C100 C99 C104 C103 -0.6(3) . . . . ?
C98 C99 C104 C103 -177.91(16) . . . . ?
C100 C99 C104 C105 -178.57(16) . . . . ?
C98 C99 C104 C105 4.16(19) . . . . ?
C103 C104 C105 C106 1.4(3) . . . . ?
C99 C104 C105 C106 179.00(17) . . . . ?
C103 C104 C105 C110 -175.42(18) . . . . ?
C99 C104 C105 C110 2.18(19) . . . . ?
C110 C105 C106 C107 2.0(2) . . . . ?
C104 C105 C106 C107 -174.39(16) . . . . ?
C110 C105 C106 C129 -179.61(16) . . . . ?
C104 C105 C106 C129 4.0(3) . . . . ?
C105 C106 C107 C108 3.0(2) . . . . ?
C129 C106 C107 C108 -175.39(16) . . . . ?
C105 C106 C107 C111 179.48(15) . . . . ?
C129 C106 C107 C111 1.1(3) . . . . ?
C106 C107 C108 C109 -2.9(3) . . . . ?
C111 C107 C108 C109 -179.52(17) . . . . ?
C107 C108 C109 C110 -2.3(3) . . . . ?
C107 C108 C109 C119 171.66(17) . . . . ?
C108 C109 C110 C105 7.2(2) . . . . ?
C119 C109 C110 C105 -166.17(17) . . . . ?
C108 C109 C110 C98 -176.17(17) . . . . ?
C119 C109 C110 C98 10.5(3) . . . . ?
C106 C105 C110 C109 -7.3(3) . . . . ?
C104 C105 C110 C109 169.70(15) . . . . ?
C106 C105 C110 C98 175.27(15) . . . . ?
C104 C105 C110 C98 -7.68(18) . . . . ?
C96 C98 C110 C109 21.1(3) . . . . ?
C99 C98 C110 C109 -166.87(18) . . . . ?
C96 C98 C110 C105 -161.92(18) . . . . ?
C99 C98 C110 C105 10.08(18) . . . . ?
C108 C107 C111 C116 -136.51(19) . . . . ?
C106 C107 C111 C116 47.0(3) . . . . ?
C108 C107 C111 C112 41.5(2) . . . . ?
C106 C107 C111 C112 -134.93(18) . . . . ?
C116 C111 C112 C113 -1.2(3) . . . . ?
C107 C111 C112 C113 -179.43(16) . . . . ?
C111 C112 C113 C114 1.1(3) . . . . ?
C112 C113 C114 N9 -179.85(17) . . . . ?
C112 C113 C114 C115 0.1(3) . . . . ?
N9 C114 C115 C116 178.83(17) . . . . ?
C113 C114 C115 C116 -1.2(3) . . . . ?
C114 C115 C116 C111 1.0(3) . . . . ?
C112 C111 C116 C115 0.2(3) . . . . ?
C107 C111 C116 C115 178.30(16) . . . . ?
C113 C114 N9 C118 -169.34(18) . . . . ?
C115 C114 N9 C118 10.7(3) . . . . ?
C113 C114 N9 C117 9.5(3) . . . . ?
C115 C114 N9 C117 -170.52(17) . . . . ?
C108 C109 C119 C124 -126.51(19) . . . . ?
C110 C109 C119 C124 46.7(3) . . . . ?
C108 C109 C119 C120 47.6(2) . . . . ?
C110 C109 C119 C120 -139.15(19) . . . . ?
C124 C119 C120 C121 0.0(3) . . . . ?
C109 C119 C120 C121 -174.35(17) . . . . ?
C119 C120 C121 C122 1.0(3) . . . . ?
C120 C121 C122 C123 -1.3(3) . . . . ?
C120 C121 C122 C125 178.45(19) . . . . ?
C121 C122 C123 C124 0.7(3) . . . . ?
C125 C122 C123 C124 -179.11(18) . . . . ?
C120 C119 C124 C123 -0.7(3) . . . . ?
C109 C119 C124 C123 173.61(17) . . . . ?
C122 C123 C124 C119 0.3(3) . . . . ?
C121 C122 C125 C126 112.8(3) . . . . ?
C123 C122 C125 C126 -67.4(3) . . . . ?
C121 C122 C125 C128 -124.9(3) . . . . ?
C123 C122 C125 C128 54.9(3) . . . . ?
C121 C122 C125 C127 -7.1(3) . . . . ?
C123 C122 C125 C127 172.7(2) . . . . ?
C105 C106 C129 C130 -109.1(2) . . . . ?
C107 C106 C129 C130 69.3(2) . . . . ?
C105 C106 C129 C134 72.9(2) . . . . ?
C107 C106 C129 C134 -108.7(2) . . . . ?
C134 C129 C130 C131 2.3(3) . . . . ?
C106 C129 C130 C131 -175.77(17) . . . . ?
C129 C130 C131 C132 -0.4(3) . . . . ?
C130 C131 C132 C133 -2.0(3) . . . . ?
C130 C131 C132 C135 177.72(17) . . . . ?
C131 C132 C133 C134 2.4(3) . . . . ?
C135 C132 C133 C134 -177.26(18) . . . . ?
C132 C133 C134 C129 -0.6(3) . . . . ?
C130 C129 C134 C133 -1.8(3) . . . . ?
C106 C129 C134 C133 176.22(17) . . . . ?
C131 C132 C135 C138 115.1(2) . . . . ?
C133 C132 C135 C138 -65.3(2) . . . . ?
C131 C132 C135 C136 -6.2(3) . . . . ?
C133 C132 C135 C136 173.5(2) . . . . ?
C131 C132 C135 C137 -125.9(2) . . . . ?
C133 C132 C135 C137 53.8(3) . . . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.046

_shelxl_version_number           2014/6


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.084 0.064 0.438 58 3 ' '
2 0.083 0.935 0.562 59 3 ' '
3 0.133 0.897 0.258 10 0 ' '
4 0.160 0.179 0.686 8 0 ' '
5 0.500 0.500 1.000 186 56 ' '
6 0.840 0.821 0.314 8 0 ' '
7 0.867 0.103 0.742 10 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

####################################################################### 
# 
# 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_kiji_NPh2_CN2_02_
_database_code_depnum_ccdc_archive 'CCDC 1920276'
loop_
_audit_author_name
_audit_author_address
'Shin-ichiro Kato'
;The University of Shiga Prefecture
Japan
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C55 H46 Cl3 N3'
_chemical_formula_moiety         'C55 H46 Cl3 N3'
_chemical_formula_weight         855.35
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.2808(17)
_cell_length_b                   15.164(2)
_cell_length_c                   16.814(4)
_cell_angle_alpha                74.57(2)
_cell_angle_beta                 84.71(2)
_cell_angle_gamma                81.550(16)
_cell_volume                     2252.7(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1661
_cell_measurement_theta_min      30.70
_cell_measurement_theta_max      68.20
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896.00
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_T_max  0.979

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            23010
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_theta_max         68.502
_diffrn_reflns_theta_min         6.015
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7909
_reflns_number_gt                5194
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0786
_refine_ls_wR_factor_ref         0.2312
_refine_ls_wR_factor_gt          0.2191
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7909
_refine_ls_number_parameters     593
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1492P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl59 Cl 0.2650(5) 0.6523(3) 0.4227(4) 0.1294(18) Uani 0.441(4) 2 d . . .
Cl60 Cl 0.5389(6) 0.5658(3) 0.3612(3) 0.141(3) Uani 0.441(4) 2 d . . .
Cl61 Cl 0.5342(3) 0.66343(16) 0.48584(18) 0.0586(8) Uani 0.441(4) 2 d . . .
Cl63 Cl 0.3887(5) 0.65219(19) 0.3369(3) 0.166(3) Uani 0.559(4) 2 d . . .
Cl64 Cl 0.6450(5) 0.5655(5) 0.4137(3) 0.211(3) Uani 0.559(4) 2 d . . .
Cl65 Cl 0.4005(13) 0.6470(4) 0.4952(4) 0.273(6) Uani 0.559(4) 2 d . . .
N16 N 0.5384(3) 0.8971(2) 0.97499(19) 0.0470(7) Uani 1 2 d . . .
N18 N 0.5838(3) 0.7094(2) 0.8339(2) 0.0478(8) Uani 1 2 d . . .
N25 N 0.1518(3) 0.96729(16) 0.21130(15) 0.0306(6) Uani 1 2 d . . .
C1 C 0.3705(3) 0.93263(19) 0.78674(18) 0.0263(6) Uani 1 2 d . . .
C2 C 0.3248(3) 0.92491(19) 0.70753(18) 0.0254(6) Uani 1 2 d . . .
C3 C 0.3031(3) 0.84855(19) 0.67988(18) 0.0251(6) Uani 1 2 d . . .
C4 C 0.2753(3) 0.86564(19) 0.59654(18) 0.0264(6) Uani 1 2 d . . .
C5 C 0.2600(3) 0.95298(19) 0.54288(18) 0.0257(6) Uani 1 2 d . . .
C6 C 0.2648(3) 1.03105(18) 0.57411(18) 0.0251(6) Uani 1 2 d . . .
C7 C 0.2982(3) 1.01508(18) 0.65608(18) 0.0255(6) Uani 1 2 d . . .
C8 C 0.3084(3) 1.0814(2) 0.70522(19) 0.0293(7) Uani 1 2 d . . .
C9 C 0.2924(3) 1.1774(2) 0.6852(2) 0.0378(8) Uani 1 2 d . . .
C10 C 0.3003(4) 1.2208(2) 0.7477(2) 0.0454(9) Uani 1 2 d . . .
C11 C 0.3224(4) 1.1714(2) 0.8277(2) 0.0454(9) Uani 1 2 d . . .
C12 C 0.3443(3) 1.0760(2) 0.8476(2) 0.0379(8) Uani 1 2 d . . .
C13 C 0.3393(3) 1.0311(2) 0.78612(19) 0.0303(7) Uani 1 2 d . . .
C14 C 0.4525(3) 0.8685(2) 0.84373(18) 0.0287(7) Uani 1 2 d . . .
C15 C 0.4983(3) 0.8874(2) 0.9157(2) 0.0346(7) Uani 1 2 d . . .
C17 C 0.5184(3) 0.7793(2) 0.8357(2) 0.0333(7) Uani 1 2 d . . .
C19 C 0.2326(3) 0.96132(19) 0.45566(18) 0.0257(6) Uani 1 2 d . . .
C20 C 0.3190(3) 0.9043(2) 0.41271(19) 0.0316(7) Uani 1 2 d . . .
C21 C 0.2941(3) 0.9070(2) 0.3324(2) 0.0343(7) Uani 1 2 d . . .
C22 C 0.1794(3) 0.96642(19) 0.29221(18) 0.0271(6) Uani 1 2 d . . .
C23 C 0.0915(3) 1.02362(19) 0.33484(18) 0.0259(6) Uani 1 2 d . . .
C24 C 0.1185(3) 1.02170(19) 0.41400(18) 0.0255(6) Uani 1 2 d . . .
C26 C 0.1713(3) 0.88088(19) 0.18966(19) 0.0296(7) Uani 1 2 d . . .
C27 C 0.0827(4) 0.8149(2) 0.2279(2) 0.0424(8) Uani 1 2 d . . .
C28 C 0.1026(4) 0.7301(2) 0.2087(3) 0.0491(9) Uani 1 2 d . . .
C29 C 0.2106(4) 0.7119(2) 0.1521(2) 0.0460(9) Uani 1 2 d . . .
C30 C 0.2976(4) 0.7781(2) 0.1135(2) 0.0435(8) Uani 1 2 d . . .
C31 C 0.2782(3) 0.8630(2) 0.1317(2) 0.0352(7) Uani 1 2 d . . .
C32 C 0.1114(3) 1.0504(2) 0.15110(18) 0.0298(7) Uani 1 2 d . . .
C33 C 0.0275(4) 1.0498(2) 0.0875(2) 0.0453(9) Uani 1 2 d . . .
C34 C -0.0045(5) 1.1303(3) 0.0262(3) 0.0573(11) Uani 1 2 d . . .
C35 C 0.0426(4) 1.2116(2) 0.0284(2) 0.0470(9) Uani 1 2 d . . .
C36 C 0.1224(3) 1.2125(2) 0.0929(2) 0.0373(8) Uani 1 2 d . . .
C37 C 0.1566(3) 1.1329(2) 0.15382(19) 0.0314(7) Uani 1 2 d . . .
C38 C 0.2935(3) 0.75509(19) 0.73447(19) 0.0275(6) Uani 1 2 d . . .
C39 C 0.2193(3) 0.7426(2) 0.81147(19) 0.0294(7) Uani 1 2 d . . .
C40 C 0.2150(3) 0.6553(2) 0.8640(2) 0.0343(7) Uani 1 2 d . . .
C41 C 0.2837(3) 0.5767(2) 0.8418(2) 0.0366(8) Uani 1 2 d . . .
C42 C 0.3520(3) 0.5894(2) 0.7632(2) 0.0365(8) Uani 1 2 d . . .
C43 C 0.3571(3) 0.6761(2) 0.7104(2) 0.0309(7) Uani 1 2 d . . .
C44 C 0.2870(4) 0.4799(2) 0.9003(3) 0.0543(10) Uani 1 2 d . . .
C45 C 0.2263(6) 0.4826(3) 0.9864(3) 0.0757(14) Uani 1 2 d . . .
C46 C 0.4446(6) 0.4339(4) 0.9063(4) 0.097(2) Uani 1 2 d . . .
C47 C 0.1988(7) 0.4226(3) 0.8655(4) 0.0941(18) Uani 1 2 d . . .
C48 C 0.2305(3) 1.12593(19) 0.51962(19) 0.0281(6) Uani 1 2 d . . .
C49 C 0.3212(3) 1.1597(2) 0.4510(2) 0.0325(7) Uani 1 2 d . . .
C50 C 0.2815(3) 1.2447(2) 0.3968(2) 0.0396(8) Uani 1 2 d . . .
C51 C 0.1516(4) 1.2990(2) 0.4089(2) 0.0421(8) Uani 1 2 d . . .
C52 C 0.0621(4) 1.2645(2) 0.4779(2) 0.0399(8) Uani 1 2 d . . .
C53 C 0.1002(3) 1.1794(2) 0.5324(2) 0.0335(7) Uani 1 2 d . . .
C54 C 0.1071(4) 1.3896(3) 0.3450(3) 0.0601(11) Uani 1 2 d . . .
C55 C 0.0722(5) 1.3645(3) 0.2658(3) 0.0789(15) Uani 1 2 d . . .
C56 C 0.2341(6) 1.4445(3) 0.3206(4) 0.106(2) Uani 1 2 d . . .
C57 C -0.0299(7) 1.4429(3) 0.3713(4) 0.0932(18) Uani 1 2 d . . .
C58 C 0.4631(13) 0.5918(8) 0.4342(8) 0.076(3) Uani 0.441(4) 2 d . . .
C62 C 0.4576(14) 0.6580(8) 0.4004(7) 0.093(3) Uani 0.559(4) 2 d . . .
H4 H 0.26638 0.81457 0.57547 0.0317 Uiso 1 2 calc R . .
H9 H 0.27638 1.21246 0.63017 0.0453 Uiso 1 2 calc R . .
H10 H 0.29023 1.28628 0.73465 0.0545 Uiso 1 2 calc R . .
H11 H 0.32252 1.20278 0.86964 0.0544 Uiso 1 2 calc R . .
H12 H 0.36265 1.04161 0.90265 0.0455 Uiso 1 2 calc R . .
H20 H 0.3971 0.86234 0.43933 0.0380 Uiso 1 2 calc R . .
H21 H 0.35593 0.86795 0.30433 0.0411 Uiso 1 2 calc R . .
H23 H 0.01187 1.06436 0.30863 0.0310 Uiso 1 2 calc R . .
H24 H 0.05847 1.06229 0.44131 0.0306 Uiso 1 2 calc R . .
H27 H 0.00776 0.8273 0.26735 0.0508 Uiso 1 2 calc R . .
H28 H 0.04108 0.68471 0.23496 0.0589 Uiso 1 2 calc R . .
H29 H 0.22522 0.65355 0.13965 0.0552 Uiso 1 2 calc R . .
H30 H 0.37212 0.76566 0.07381 0.0522 Uiso 1 2 calc R . .
H31 H 0.33833 0.90872 0.1042 0.0422 Uiso 1 2 calc R . .
H33 H -0.00787 0.99466 0.08583 0.0544 Uiso 1 2 calc R . .
H34 H -0.05997 1.12941 -0.01826 0.0687 Uiso 1 2 calc R . .
H35 H 0.02004 1.26633 -0.01402 0.0564 Uiso 1 2 calc R . .
H36 H 0.1543 1.2683 0.09549 0.0448 Uiso 1 2 calc R . .
H37 H 0.21178 1.13437 0.1982 0.0377 Uiso 1 2 calc R . .
H39 H 0.17061 0.79484 0.82841 0.0352 Uiso 1 2 calc R . .
H40 H 0.16396 0.64899 0.91643 0.0412 Uiso 1 2 calc R . .
H42 H 0.39636 0.5369 0.74523 0.0438 Uiso 1 2 calc R . .
H43 H 0.40453 0.68216 0.65704 0.0371 Uiso 1 2 calc R . .
H45A H 0.24012 0.42033 1.02329 0.0908 Uiso 1 2 calc R . .
H45B H 0.12193 0.50558 0.98489 0.0908 Uiso 1 2 calc R . .
H45C H 0.27743 0.52363 1.0068 0.0908 Uiso 1 2 calc R . .
H46A H 0.44927 0.37574 0.94943 0.1167 Uiso 1 2 calc R . .
H46B H 0.50522 0.47489 0.92004 0.1167 Uiso 1 2 calc R . .
H46C H 0.48053 0.42147 0.85314 0.1167 Uiso 1 2 calc R . .
H47A H 0.09539 0.44782 0.86699 0.1129 Uiso 1 2 calc R . .
H47B H 0.21089 0.35857 0.89883 0.1129 Uiso 1 2 calc R . .
H47C H 0.23353 0.42472 0.80822 0.1129 Uiso 1 2 calc R . .
H49 H 0.41113 1.12432 0.44117 0.0391 Uiso 1 2 calc R . .
H50 H 0.34485 1.2662 0.35013 0.0475 Uiso 1 2 calc R . .
H52 H -0.02753 1.30008 0.48797 0.0479 Uiso 1 2 calc R . .
H53 H 0.03662 1.15768 0.57887 0.0402 Uiso 1 2 calc R . .
H55A H -0.01269 1.33056 0.27769 0.0947 Uiso 1 2 calc R . .
H55B H 0.15641 1.32596 0.24783 0.0947 Uiso 1 2 calc R . .
H55C H 0.05074 1.4211 0.22194 0.0947 Uiso 1 2 calc R . .
H56A H 0.32081 1.40451 0.3073 0.1271 Uiso 1 2 calc R . .
H56B H 0.25314 1.46879 0.36661 0.1271 Uiso 1 2 calc R . .
H56C H 0.21114 1.49575 0.2722 0.1271 Uiso 1 2 calc R . .
H57A H -0.01383 1.46085 0.42133 0.1119 Uiso 1 2 calc R . .
H57B H -0.10913 1.40437 0.38273 0.1119 Uiso 1 2 calc R . .
H57C H -0.05611 1.49834 0.32702 0.1119 Uiso 1 2 calc R . .
H58A H 0.45578 0.53216 0.47679 0.0907 Uiso 0.441(4) 2 calc R . .
H58B H 0.49237 0.71999 0.38265 0.1116 Uiso 0.559(4) 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl59 C58 1.933(12) yes . .
Cl60 C58 1.474(15) yes . .
Cl61 C58 1.785(15) yes . .
Cl63 C62 1.322(14) yes . .
Cl64 C62 2.056(13) yes . .
Cl65 C62 1.607(13) yes . .
N16 C15 1.147(5) yes . .
N18 C17 1.147(4) yes . .
N25 C22 1.404(4) yes . .
N25 C26 1.433(4) yes . .
N25 C32 1.416(3) yes . .
C1 C2 1.473(5) yes . .
C1 C13 1.475(4) yes . .
C1 C14 1.365(4) yes . .
C2 C3 1.404(5) yes . .
C2 C7 1.411(4) yes . .
C3 C4 1.397(4) yes . .
C3 C38 1.479(4) yes . .
C4 C5 1.386(4) yes . .
C5 C6 1.425(5) yes . .
C5 C19 1.481(4) yes . .
C6 C7 1.390(4) yes . .
C6 C48 1.493(4) yes . .
C7 C8 1.478(5) yes . .
C8 C9 1.393(4) yes . .
C8 C13 1.404(4) yes . .
C9 C10 1.393(6) yes . .
C10 C11 1.372(5) yes . .
C11 C12 1.384(5) yes . .
C12 C13 1.389(5) yes . .
C14 C15 1.430(5) yes . .
C14 C17 1.436(4) yes . .
C19 C20 1.391(4) yes . .
C19 C24 1.400(3) yes . .
C20 C21 1.380(5) yes . .
C21 C22 1.388(4) yes . .
C22 C23 1.395(4) yes . .
C23 C24 1.369(4) yes . .
C26 C27 1.376(4) yes . .
C26 C31 1.375(4) yes . .
C27 C28 1.390(5) yes . .
C28 C29 1.366(5) yes . .
C29 C30 1.371(5) yes . .
C30 C31 1.383(5) yes . .
C32 C33 1.382(5) yes . .
C32 C37 1.389(5) yes . .
C33 C34 1.387(5) yes . .
C34 C35 1.378(6) yes . .
C35 C36 1.371(5) yes . .
C36 C37 1.377(4) yes . .
C38 C39 1.389(4) yes . .
C38 C43 1.397(4) yes . .
C39 C40 1.386(4) yes . .
C40 C41 1.392(4) yes . .
C41 C42 1.389(5) yes . .
C41 C44 1.531(4) yes . .
C42 C43 1.382(4) yes . .
C44 C45 1.514(6) yes . .
C44 C46 1.525(6) yes . .
C44 C47 1.529(8) yes . .
C48 C49 1.391(4) yes . .
C48 C53 1.387(4) yes . .
C49 C50 1.387(4) yes . .
C50 C51 1.388(4) yes . .
C51 C52 1.392(5) yes . .
C51 C54 1.531(5) yes . .
C52 C53 1.387(4) yes . .
C54 C55 1.552(8) yes . .
C54 C56 1.506(7) yes . .
C54 C57 1.499(7) yes . .
C4 H4 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 0.980 no . .
C46 H46A 0.980 no . .
C46 H46B 0.980 no . .
C46 H46C 0.980 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C55 H55A 0.980 no . .
C55 H55B 0.980 no . .
C55 H55C 0.980 no . .
C56 H56A 0.980 no . .
C56 H56B 0.980 no . .
C56 H56C 0.980 no . .
C57 H57A 0.980 no . .
C57 H57B 0.980 no . .
C57 H57C 0.980 no . .
C58 H58A 1.000 no . .
C62 H58B 1.000 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C22 N25 C26 117.9(2) yes . . .
C22 N25 C32 122.0(3) yes . . .
C26 N25 C32 120.1(3) yes . . .
C2 C1 C13 106.5(2) yes . . .
C2 C1 C14 128.6(3) yes . . .
C13 C1 C14 123.7(3) yes . . .
C1 C2 C3 132.0(2) yes . . .
C1 C2 C7 107.4(3) yes . . .
C3 C2 C7 120.5(3) yes . . .
C2 C3 C4 116.5(2) yes . . .
C2 C3 C38 124.2(3) yes . . .
C4 C3 C38 118.9(3) yes . . .
C3 C4 C5 123.6(3) yes . . .
C4 C5 C6 119.2(3) yes . . .
C4 C5 C19 118.1(3) yes . . .
C6 C5 C19 122.6(2) yes . . .
C5 C6 C7 117.8(2) yes . . .
C5 C6 C48 119.7(3) yes . . .
C7 C6 C48 122.4(3) yes . . .
C2 C7 C6 121.6(3) yes . . .
C2 C7 C8 108.5(3) yes . . .
C6 C7 C8 129.9(2) yes . . .
C7 C8 C9 132.3(3) yes . . .
C7 C8 C13 108.1(2) yes . . .
C9 C8 C13 119.6(3) yes . . .
C8 C9 C10 118.6(3) yes . . .
C9 C10 C11 121.6(3) yes . . .
C10 C11 C12 120.3(4) yes . . .
C11 C12 C13 119.1(3) yes . . .
C1 C13 C8 107.8(3) yes . . .
C1 C13 C12 131.4(3) yes . . .
C8 C13 C12 120.7(3) yes . . .
C1 C14 C15 122.8(3) yes . . .
C1 C14 C17 125.8(3) yes . . .
C15 C14 C17 110.9(2) yes . . .
N16 C15 C14 175.9(3) yes . . .
N18 C17 C14 172.3(4) yes . . .
C5 C19 C20 119.5(2) yes . . .
C5 C19 C24 123.3(3) yes . . .
C20 C19 C24 117.2(3) yes . . .
C19 C20 C21 121.6(3) yes . . .
C20 C21 C22 120.6(3) yes . . .
N25 C22 C21 120.5(3) yes . . .
N25 C22 C23 121.2(2) yes . . .
C21 C22 C23 118.3(3) yes . . .
C22 C23 C24 120.8(2) yes . . .
C19 C24 C23 121.6(3) yes . . .
N25 C26 C27 119.5(3) yes . . .
N25 C26 C31 120.8(3) yes . . .
C27 C26 C31 119.7(3) yes . . .
C26 C27 C28 120.0(3) yes . . .
C27 C28 C29 120.2(3) yes . . .
C28 C29 C30 119.7(4) yes . . .
C29 C30 C31 120.7(3) yes . . .
C26 C31 C30 119.8(3) yes . . .
N25 C32 C33 119.8(3) yes . . .
N25 C32 C37 121.2(3) yes . . .
C33 C32 C37 119.0(3) yes . . .
C32 C33 C34 119.4(4) yes . . .
C33 C34 C35 121.3(4) yes . . .
C34 C35 C36 119.0(3) yes . . .
C35 C36 C37 120.4(3) yes . . .
C32 C37 C36 120.7(3) yes . . .
C3 C38 C39 121.0(3) yes . . .
C3 C38 C43 121.5(3) yes . . .
C39 C38 C43 117.5(2) yes . . .
C38 C39 C40 121.1(3) yes . . .
C39 C40 C41 121.6(3) yes . . .
C40 C41 C42 116.9(3) yes . . .
C40 C41 C44 122.6(3) yes . . .
C42 C41 C44 120.5(3) yes . . .
C41 C42 C43 121.9(3) yes . . .
C38 C43 C42 120.9(3) yes . . .
C41 C44 C45 112.0(3) yes . . .
C41 C44 C46 109.0(3) yes . . .
C41 C44 C47 109.3(3) yes . . .
C45 C44 C46 108.1(4) yes . . .
C45 C44 C47 109.6(4) yes . . .
C46 C44 C47 108.9(4) yes . . .
C6 C48 C49 121.2(2) yes . . .
C6 C48 C53 120.2(2) yes . . .
C49 C48 C53 118.3(2) yes . . .
C48 C49 C50 120.6(3) yes . . .
C49 C50 C51 121.7(3) yes . . .
C50 C51 C52 117.1(3) yes . . .
C50 C51 C54 120.2(3) yes . . .
C52 C51 C54 122.6(3) yes . . .
C51 C52 C53 121.7(3) yes . . .
C48 C53 C52 120.5(3) yes . . .
C51 C54 C55 107.2(3) yes . . .
C51 C54 C56 110.2(3) yes . . .
C51 C54 C57 112.9(3) yes . . .
C55 C54 C56 106.0(4) yes . . .
C55 C54 C57 106.0(4) yes . . .
C56 C54 C57 114.0(4) yes . . .
Cl59 C58 Cl60 117.1(8) yes . . .
Cl59 C58 Cl61 99.9(6) yes . . .
Cl60 C58 Cl61 122.6(8) yes . . .
Cl63 C62 Cl64 109.6(8) yes . . .
Cl63 C62 Cl65 129.7(10) yes . . .
Cl64 C62 Cl65 100.9(6) yes . . .
C3 C4 H4 118.184 no . . .
C5 C4 H4 118.181 no . . .
C8 C9 H9 120.706 no . . .
C10 C9 H9 120.708 no . . .
C9 C10 H10 119.214 no . . .
C11 C10 H10 119.209 no . . .
C10 C11 H11 119.844 no . . .
C12 C11 H11 119.849 no . . .
C11 C12 H12 120.444 no . . .
C13 C12 H12 120.429 no . . .
C19 C20 H20 119.204 no . . .
C21 C20 H20 119.199 no . . .
C20 C21 H21 119.694 no . . .
C22 C21 H21 119.687 no . . .
C22 C23 H23 119.612 no . . .
C24 C23 H23 119.617 no . . .
C19 C24 H24 119.223 no . . .
C23 C24 H24 119.227 no . . .
C26 C27 H27 119.995 no . . .
C28 C27 H27 119.984 no . . .
C27 C28 H28 119.907 no . . .
C29 C28 H28 119.930 no . . .
C28 C29 H29 120.168 no . . .
C30 C29 H29 120.170 no . . .
C29 C30 H30 119.665 no . . .
C31 C30 H30 119.655 no . . .
C26 C31 H31 120.114 no . . .
C30 C31 H31 120.123 no . . .
C32 C33 H33 120.285 no . . .
C34 C33 H33 120.293 no . . .
C33 C34 H34 119.334 no . . .
C35 C34 H34 119.348 no . . .
C34 C35 H35 120.492 no . . .
C36 C35 H35 120.491 no . . .
C35 C36 H36 119.783 no . . .
C37 C36 H36 119.773 no . . .
C32 C37 H37 119.632 no . . .
C36 C37 H37 119.639 no . . .
C38 C39 H39 119.458 no . . .
C40 C39 H39 119.454 no . . .
C39 C40 H40 119.202 no . . .
C41 C40 H40 119.196 no . . .
C41 C42 H42 119.054 no . . .
C43 C42 H42 119.052 no . . .
C38 C43 H43 119.564 no . . .
C42 C43 H43 119.558 no . . .
C44 C45 H45A 109.464 no . . .
C44 C45 H45B 109.476 no . . .
C44 C45 H45C 109.474 no . . .
H45A C45 H45B 109.470 no . . .
H45A C45 H45C 109.465 no . . .
H45B C45 H45C 109.478 no . . .
C44 C46 H46A 109.466 no . . .
C44 C46 H46B 109.476 no . . .
C44 C46 H46C 109.473 no . . .
H46A C46 H46B 109.468 no . . .
H46A C46 H46C 109.471 no . . .
H46B C46 H46C 109.474 no . . .
C44 C47 H47A 109.467 no . . .
C44 C47 H47B 109.470 no . . .
C44 C47 H47C 109.473 no . . .
H47A C47 H47B 109.469 no . . .
H47A C47 H47C 109.477 no . . .
H47B C47 H47C 109.471 no . . .
C48 C49 H49 119.691 no . . .
C50 C49 H49 119.698 no . . .
C49 C50 H50 119.157 no . . .
C51 C50 H50 119.155 no . . .
C51 C52 H52 119.136 no . . .
C53 C52 H52 119.116 no . . .
C48 C53 H53 119.739 no . . .
C52 C53 H53 119.749 no . . .
C54 C55 H55A 109.471 no . . .
C54 C55 H55B 109.471 no . . .
C54 C55 H55C 109.474 no . . .
H55A C55 H55B 109.466 no . . .
H55A C55 H55C 109.468 no . . .
H55B C55 H55C 109.475 no . . .
C54 C56 H56A 109.469 no . . .
C54 C56 H56B 109.467 no . . .
C54 C56 H56C 109.475 no . . .
H56A C56 H56B 109.467 no . . .
H56A C56 H56C 109.476 no . . .
H56B C56 H56C 109.473 no . . .
C54 C57 H57A 109.466 no . . .
C54 C57 H57B 109.472 no . . .
C54 C57 H57C 109.470 no . . .
H57A C57 H57B 109.480 no . . .
H57A C57 H57C 109.468 no . . .
H57B C57 H57C 109.471 no . . .
Cl59 C58 H58A 105.183 no . . .
Cl60 C58 H58A 105.172 no . . .
Cl61 C58 H58A 105.185 no . . .
Cl63 C62 H58B 104.788 no . . .
Cl64 C62 H58B 104.786 no . . .
Cl65 C62 H58B 104.789 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C22 N25 C26 C27 64.8(3) no . . . .
C22 N25 C26 C31 -114.7(3) no . . . .
C26 N25 C22 C21 37.8(3) no . . . .
C26 N25 C22 C23 -141.0(2) no . . . .
C22 N25 C32 C33 -152.3(2) no . . . .
C22 N25 C32 C37 28.8(4) no . . . .
C32 N25 C22 C21 -139.7(2) no . . . .
C32 N25 C22 C23 41.4(4) no . . . .
C26 N25 C32 C33 30.2(4) no . . . .
C26 N25 C32 C37 -148.7(2) no . . . .
C32 N25 C26 C27 -117.6(3) no . . . .
C32 N25 C26 C31 62.9(3) no . . . .
C2 C1 C13 C8 -12.4(3) no . . . .
C2 C1 C13 C12 171.5(2) no . . . .
C13 C1 C2 C3 -166.5(2) no . . . .
C13 C1 C2 C7 11.9(3) no . . . .
C2 C1 C14 C15 175.2(2) no . . . .
C2 C1 C14 C17 3.3(4) no . . . .
C14 C1 C2 C3 25.9(4) no . . . .
C14 C1 C2 C7 -155.7(2) no . . . .
C13 C1 C14 C15 9.6(4) no . . . .
C13 C1 C14 C17 -162.4(2) no . . . .
C14 C1 C13 C8 156.0(2) no . . . .
C14 C1 C13 C12 -20.2(4) no . . . .
C1 C2 C3 C4 -172.8(2) no . . . .
C1 C2 C3 C38 13.5(4) no . . . .
C1 C2 C7 C6 174.52(19) no . . . .
C1 C2 C7 C8 -7.1(3) no . . . .
C3 C2 C7 C6 -6.8(4) no . . . .
C3 C2 C7 C8 171.5(2) no . . . .
C7 C2 C3 C4 9.0(3) no . . . .
C7 C2 C3 C38 -164.8(2) no . . . .
C2 C3 C4 C5 -3.9(3) no . . . .
C2 C3 C38 C39 40.1(4) no . . . .
C2 C3 C38 C43 -140.7(3) no . . . .
C4 C3 C38 C39 -133.6(3) no . . . .
C4 C3 C38 C43 45.7(3) no . . . .
C38 C3 C4 C5 170.2(2) no . . . .
C3 C4 C5 C6 -3.5(4) no . . . .
C3 C4 C5 C19 179.2(2) no . . . .
C4 C5 C6 C7 5.8(3) no . . . .
C4 C5 C6 C48 -172.53(19) no . . . .
C4 C5 C19 C20 -48.2(3) no . . . .
C4 C5 C19 C24 128.9(3) no . . . .
C6 C5 C19 C20 134.6(2) no . . . .
C6 C5 C19 C24 -48.3(4) no . . . .
C19 C5 C6 C7 -177.05(19) no . . . .
C19 C5 C6 C48 4.6(3) no . . . .
C5 C6 C7 C2 -0.8(3) no . . . .
C5 C6 C7 C8 -178.8(2) no . . . .
C5 C6 C48 C49 -66.9(4) no . . . .
C5 C6 C48 C53 107.4(3) no . . . .
C7 C6 C48 C49 114.9(3) no . . . .
C7 C6 C48 C53 -70.8(4) no . . . .
C48 C6 C7 C2 177.5(2) no . . . .
C48 C6 C7 C8 -0.5(4) no . . . .
C2 C7 C8 C9 179.8(2) no . . . .
C2 C7 C8 C13 -0.7(3) no . . . .
C6 C7 C8 C9 -2.0(5) no . . . .
C6 C7 C8 C13 177.5(2) no . . . .
C7 C8 C9 C10 176.3(2) no . . . .
C7 C8 C13 C1 8.1(3) no . . . .
C7 C8 C13 C12 -175.2(2) no . . . .
C9 C8 C13 C1 -172.2(2) no . . . .
C9 C8 C13 C12 4.4(4) no . . . .
C13 C8 C9 C10 -3.3(4) no . . . .
C8 C9 C10 C11 -0.4(5) no . . . .
C9 C10 C11 C12 3.1(5) no . . . .
C10 C11 C12 C13 -2.0(5) no . . . .
C11 C12 C13 C1 174.0(3) no . . . .
C11 C12 C13 C8 -1.8(4) no . . . .
C5 C19 C20 C21 177.5(2) no . . . .
C5 C19 C24 C23 -176.1(2) no . . . .
C20 C19 C24 C23 1.0(4) no . . . .
C24 C19 C20 C21 0.2(4) no . . . .
C19 C20 C21 C22 -1.0(4) no . . . .
C20 C21 C22 N25 -178.2(2) no . . . .
C20 C21 C22 C23 0.6(4) no . . . .
N25 C22 C23 C24 179.4(2) no . . . .
C21 C22 C23 C24 0.6(4) no . . . .
C22 C23 C24 C19 -1.4(4) no . . . .
N25 C26 C27 C28 -178.6(2) no . . . .
N25 C26 C31 C30 178.2(2) no . . . .
C27 C26 C31 C30 -1.4(4) no . . . .
C31 C26 C27 C28 0.9(5) no . . . .
C26 C27 C28 C29 0.2(5) no . . . .
C27 C28 C29 C30 -1.0(5) no . . . .
C28 C29 C30 C31 0.6(5) no . . . .
C29 C30 C31 C26 0.6(5) no . . . .
N25 C32 C33 C34 -176.3(2) no . . . .
N25 C32 C37 C36 177.0(2) no . . . .
C33 C32 C37 C36 -1.9(4) no . . . .
C37 C32 C33 C34 2.6(4) no . . . .
C32 C33 C34 C35 -1.7(5) no . . . .
C33 C34 C35 C36 -0.1(6) no . . . .
C34 C35 C36 C37 0.9(5) no . . . .
C35 C36 C37 C32 0.2(4) no . . . .
C3 C38 C39 C40 -177.5(2) no . . . .
C3 C38 C43 C42 177.6(2) no . . . .
C39 C38 C43 C42 -3.1(4) no . . . .
C43 C38 C39 C40 3.2(4) no . . . .
C38 C39 C40 C41 -0.5(5) no . . . .
C39 C40 C41 C42 -2.4(5) no . . . .
C39 C40 C41 C44 176.9(3) no . . . .
C40 C41 C42 C43 2.6(5) no . . . .
C40 C41 C44 C45 -7.8(5) no . . . .
C40 C41 C44 C46 -127.4(3) no . . . .
C40 C41 C44 C47 113.8(4) no . . . .
C42 C41 C44 C45 171.6(3) no . . . .
C42 C41 C44 C46 52.0(4) no . . . .
C42 C41 C44 C47 -66.8(4) no . . . .
C44 C41 C42 C43 -176.8(3) no . . . .
C41 C42 C43 C38 0.2(5) no . . . .
C6 C48 C49 C50 174.2(3) no . . . .
C6 C48 C53 C52 -174.5(3) no . . . .
C49 C48 C53 C52 -0.0(5) no . . . .
C53 C48 C49 C50 -0.2(5) no . . . .
C48 C49 C50 C51 0.3(6) no . . . .
C49 C50 C51 C52 -0.1(6) no . . . .
C49 C50 C51 C54 -176.3(3) no . . . .
C50 C51 C52 C53 -0.1(6) no . . . .
C50 C51 C54 C55 68.3(4) no . . . .
C50 C51 C54 C56 -46.6(5) no . . . .
C50 C51 C54 C57 -175.3(3) no . . . .
C52 C51 C54 C55 -107.6(4) no . . . .
C52 C51 C54 C56 137.4(4) no . . . .
C52 C51 C54 C57 8.7(6) no . . . .
C54 C51 C52 C53 176.0(3) no . . . .
C51 C52 C53 C48 0.2(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N16 C1 3.534(5) no . .
N16 C12 3.372(4) no . .
N16 C17 3.335(5) no . .
N18 C1 3.591(4) no . .
N18 C15 3.309(5) no . .
N18 C38 3.194(4) no . .
N18 C39 3.388(4) no . .
N18 C40 3.596(4) no . .
N18 C42 3.484(5) no . .
N18 C43 3.267(5) no . .
C1 C38 3.236(5) no . .
C1 C39 3.300(4) no . .
C2 C5 2.795(4) no . .
C2 C17 3.125(4) no . .
C2 C39 3.092(4) no . .
C3 C6 2.856(4) no . .
C3 C14 3.298(5) no . .
C3 C17 3.293(4) no . .
C4 C7 2.751(5) no . .
C4 C20 2.989(4) no . .
C4 C43 3.033(4) no . .
C5 C49 3.213(4) no . .
C5 C53 3.500(4) no . .
C6 C9 3.308(5) no . .
C6 C24 3.170(5) no . .
C7 C49 3.567(4) no . .
C7 C53 3.242(4) no . .
C8 C11 2.779(6) no . .
C8 C14 3.597(4) no . .
C8 C48 3.141(5) no . .
C8 C53 3.504(4) no . .
C9 C12 2.801(5) no . .
C9 C48 3.205(5) no . .
C9 C53 3.251(5) no . .
C10 C13 2.753(4) no . .
C12 C14 3.174(5) no . .
C12 C15 2.981(4) no . .
C13 C15 2.965(4) no . .
C14 C38 3.382(5) no . .
C14 C39 3.256(5) no . .
C17 C38 2.932(5) no . .
C17 C39 2.994(4) no . .
C17 C40 3.539(4) no . .
C17 C43 3.485(5) no . .
C19 C22 2.816(4) no . .
C19 C48 2.966(5) no . .
C19 C49 3.213(4) no . .
C20 C23 2.753(4) no . .
C21 C24 2.754(4) no . .
C21 C26 2.891(5) no . .
C21 C27 3.412(5) no . .
C22 C27 3.060(5) no . .
C22 C31 3.459(5) no . .
C22 C37 2.939(4) no . .
C23 C32 2.999(4) no . .
C23 C37 3.106(4) no . .
C24 C48 3.008(5) no . .
C24 C49 3.221(5) no . .
C24 C53 3.474(5) no . .
C26 C29 2.765(5) no . .
C26 C33 2.893(4) no . .
C27 C30 2.743(5) no . .
C27 C32 3.501(4) no . .
C28 C31 2.753(5) no . .
C31 C32 3.113(4) no . .
C31 C33 3.354(4) no . .
C32 C35 2.782(4) no . .
C33 C36 2.764(5) no . .
C34 C37 2.738(6) no . .
C38 C41 2.833(4) no . .
C39 C42 2.749(5) no . .
C40 C43 2.751(4) no . .
C40 C45 2.863(5) no . .
C40 C47 3.548(6) no . .
C42 C46 2.975(6) no . .
C42 C47 3.109(6) no . .
C48 C51 2.824(4) no . .
C49 C52 2.751(4) no . .
C50 C53 2.755(4) no . .
C50 C55 3.090(6) no . .
C50 C56 2.943(6) no . .
C52 C55 3.483(6) no . .
C52 C57 2.879(5) no . .
Cl59 C52 3.558(6) no . 2_576
Cl60 C42 3.531(7) no . 2_666
Cl61 C49 3.599(5) no . 2_676
Cl61 C50 3.399(5) no . 2_676
Cl63 C28 3.445(6) no . .
Cl63 C29 3.495(6) no . .
Cl64 Cl65 3.249(9) no . 2_666
Cl64 C57 3.425(7) no . 1_645
Cl65 Cl64 3.249(9) no . 2_666
N16 N16 3.403(5) no . 2_677
N16 C11 3.509(5) no . 2_677
N16 C12 3.409(5) no . 2_677
N16 C30 3.415(4) no . 1_556
N16 C31 3.393(4) no . 1_556
N16 C36 3.575(4) no . 2_676
N16 C37 3.453(4) no . 2_676
N18 C36 3.563(5) no . 2_676
C5 C24 3.507(3) no . 2_576
C9 C62 3.587(13) no . 2_676
C10 C62 3.518(12) no . 2_676
C11 N16 3.509(5) no . 2_677
C12 N16 3.409(5) no . 2_677
C15 C37 3.306(4) no . 2_676
C17 C37 3.508(4) no . 2_676
C24 C5 3.507(3) no . 2_576
C24 C24 3.446(4) no . 2_576
C28 Cl63 3.445(6) no . .
C29 Cl63 3.495(6) no . .
C30 N16 3.415(4) no . 1_554
C31 N16 3.393(4) no . 1_554
C35 C39 3.595(5) no . 2_576
C35 C40 3.575(5) no . 2_576
C36 N16 3.575(4) no . 2_676
C36 N18 3.563(5) no . 2_676
C36 C39 3.480(4) no . 2_576
C36 C40 3.586(4) no . 2_576
C37 N16 3.453(4) no . 2_676
C37 C15 3.306(4) no . 2_676
C37 C17 3.508(4) no . 2_676
C39 C35 3.595(5) no . 2_576
C39 C36 3.480(4) no . 2_576
C40 C35 3.575(5) no . 2_576
C40 C36 3.586(4) no . 2_576
C42 Cl60 3.531(7) no . 2_666
C49 Cl61 3.599(5) no . 2_676
C50 Cl61 3.399(5) no . 2_676
C52 Cl59 3.558(6) no . 2_576
C57 Cl64 3.425(7) no . 1_465
C58 C58 3.092(15) no . 2_666
C62 C9 3.587(13) no . 2_676
C62 C10 3.518(12) no . 2_676
N16 H12 2.6149 no . .
N25 H21 2.5997 no . .
N25 H23 2.6191 no . .
N25 H27 2.5921 no . .
N25 H31 2.6177 no . .
N25 H33 2.5979 no . .
N25 H37 2.6215 no . .
C1 H12 2.8612 no . .
C1 H39 2.9018 no . .
C2 H4 3.2387 no . .
C2 H39 2.8686 no . .
C3 H39 2.6565 no . .
C3 H43 2.6742 no . .
C4 H20 2.7875 no . .
C4 H43 2.8200 no . .
C5 H20 2.6248 no . .
C5 H24 2.7084 no . .
C5 H49 3.1473 no . .
C6 H4 3.2746 no . .
C6 H9 3.1547 no . .
C6 H24 2.9729 no . .
C6 H49 2.6762 no . .
C6 H53 2.6524 no . .
C7 H9 2.8868 no . .
C7 H53 3.1304 no . .
C8 H10 3.2524 no . .
C8 H12 3.2850 no . .
C8 H53 3.3219 no . .
C9 H11 3.2661 no . .
C9 H53 3.1932 no . .
C10 H12 3.2487 no . .
C11 H9 3.2689 no . .
C12 H10 3.2426 no . .
C13 H9 3.2796 no . .
C13 H11 3.2501 no . .
C14 H12 3.0255 no . .
C14 H39 3.0486 no . .
C15 H12 2.4518 no . .
C17 H39 3.2133 no . .
C19 H4 2.5758 no . .
C19 H21 3.2700 no . .
C19 H23 3.2691 no . .
C19 H49 3.1182 no . .
C20 H4 2.7469 no . .
C20 H24 3.2431 no . .
C21 H23 3.2496 no . .
C21 H27 3.4499 no . .
C22 H20 3.2557 no . .
C22 H24 3.2556 no . .
C22 H27 2.9567 no . .
C22 H37 2.6590 no . .
C23 H21 3.2511 no . .
C23 H37 2.7149 no . .
C24 H20 3.2443 no . .
C24 H49 3.4430 no . .
C26 H21 2.6457 no . .
C26 H28 3.2515 no . .
C26 H30 3.2410 no . .
C26 H33 2.6230 no . .
C27 H21 3.2379 no . .
C27 H29 3.2486 no . .
C27 H31 3.2382 no . .
C27 H33 3.1738 no . .
C28 H30 3.2231 no . .
C29 H27 3.2441 no . .
C29 H31 3.2481 no . .
C30 H28 3.2254 no . .
C31 H21 3.0780 no . .
C31 H27 3.2374 no . .
C31 H29 3.2502 no . .
C31 H33 3.1030 no . .
C32 H23 2.7755 no . .
C32 H31 2.9899 no . .
C32 H34 3.2455 no . .
C32 H36 3.2594 no . .
C33 H31 3.3153 no . .
C33 H35 3.2670 no . .
C33 H37 3.2457 no . .
C34 H36 3.2291 no . .
C35 H33 3.2644 no . .
C35 H37 3.2392 no . .
C36 H34 3.2255 no . .
C36 H55B 3.5423 no . .
C37 H23 2.8260 no . .
C37 H33 3.2507 no . .
C37 H35 3.2455 no . .
C38 H4 2.6074 no . .
C38 H40 3.2658 no . .
C38 H42 3.2674 no . .
C39 H43 3.2435 no . .
C40 H42 3.2319 no . .
C40 H45B 2.7985 no . .
C40 H45C 2.7303 no . .
C40 H46B 3.5439 no . .
C40 H47A 3.4740 no . .
C41 H39 3.2748 no . .
C41 H43 3.2715 no . .
C41 H45A 3.3623 no . .
C41 H45B 2.7637 no . .
C41 H45C 2.6736 no . .
C41 H46A 3.3354 no . .
C41 H46B 2.6128 no . .
C41 H46C 2.7338 no . .
C41 H47A 2.7348 no . .
C41 H47B 3.3415 no . .
C41 H47C 2.6268 no . .
C42 H40 3.2321 no . .
C42 H46B 3.0856 no . .
C42 H46C 2.7539 no . .
C42 H47A 3.4735 no . .
C42 H47C 2.7681 no . .
C43 H4 2.7498 no . .
C43 H39 3.2441 no . .
C44 H40 2.7208 no . .
C44 H42 2.6726 no . .
C45 H40 2.4902 no . .
C45 H46A 2.5709 no . .
C45 H46B 2.7220 no . .
C45 H46C 3.3070 no . .
C45 H47A 2.6431 no . .
C45 H47B 2.7051 no . .
C45 H47C 3.3310 no . .
C46 H42 2.7817 no . .
C46 H45A 2.5936 no . .
C46 H45B 3.3129 no . .
C46 H45C 2.6901 no . .
C46 H47A 3.3321 no . .
C46 H47B 2.6227 no . .
C46 H47C 2.7149 no . .
C47 H42 2.9728 no . .
C47 H45A 2.7067 no . .
C47 H45B 2.6346 no . .
C47 H45C 3.3336 no . .
C47 H46A 2.7365 no . .
C47 H46B 3.3301 no . .
C47 H46C 2.6017 no . .
C48 H9 2.6393 no . .
C48 H24 2.5945 no . .
C48 H50 3.2637 no . .
C48 H52 3.2590 no . .
C49 H9 3.2928 no . .
C49 H24 3.0684 no . .
C49 H53 3.2467 no . .
C50 H24 3.5758 no . .
C50 H52 3.2326 no . .
C50 H55A 3.4256 no . .
C50 H55B 2.7589 no . .
C50 H56A 2.5477 no . .
C50 H56B 3.2746 no . .
C51 H49 3.2728 no . .
C51 H53 3.2784 no . .
C51 H55A 2.6948 no . .
C51 H55B 2.6259 no . .
C51 H55C 3.3349 no . .
C51 H56A 2.5954 no . .
C51 H56B 2.7645 no . .
C51 H56C 3.3308 no . .
C51 H57A 2.7448 no . .
C51 H57B 2.6997 no . .
C51 H57C 3.3635 no . .
C52 H9 3.2459 no . .
C52 H24 3.2888 no . .
C52 H50 3.2334 no . .
C52 H55A 3.3541 no . .
C52 H57A 2.8757 no . .
C52 H57B 2.6941 no . .
C53 H9 2.6075 no . .
C53 H24 2.7225 no . .
C53 H49 3.2458 no . .
C54 H50 2.6676 no . .
C54 H52 2.7186 no . .
C55 H36 3.5221 no . .
C55 H50 3.0107 no . .
C55 H56A 2.6670 no . .
C55 H56B 3.3054 no . .
C55 H56C 2.5553 no . .
C55 H57A 3.3036 no . .
C55 H57B 2.6047 no . .
C55 H57C 2.6020 no . .
C56 H50 2.6783 no . .
C56 H55A 3.2991 no . .
C56 H55B 2.6387 no . .
C56 H55C 2.6054 no . .
C56 H57A 2.7497 no . .
C56 H57B 3.3506 no . .
C56 H57C 2.6984 no . .
C57 H52 2.5046 no . .
C57 H55A 2.5896 no . .
C57 H55B 3.2924 no . .
C57 H55C 2.6455 no . .
C57 H56A 3.3496 no . .
C57 H56B 2.7031 no . .
C57 H56C 2.7478 no . .
H4 H20 2.4699 no . .
H4 H43 2.3788 no . .
H9 H10 2.3422 no . .
H9 H53 2.7684 no . .
H10 H11 2.3085 no . .
H11 H12 2.3385 no . .
H20 H21 2.3137 no . .
H21 H27 3.5168 no . .
H21 H31 3.2706 no . .
H23 H24 2.3025 no . .
H23 H37 2.6290 no . .
H24 H49 3.5354 no . .
H24 H53 3.0151 no . .
H27 H28 2.3381 no . .
H27 H33 3.4101 no . .
H28 H29 2.3179 no . .
H29 H30 2.3186 no . .
H30 H31 2.3294 no . .
H31 H33 3.2948 no . .
H33 H34 2.3313 no . .
H34 H35 2.3257 no . .
H35 H36 2.3253 no . .
H36 H37 2.3188 no . .
H36 H55A 3.5933 no . .
H36 H55B 2.9209 no . .
H36 H55C 3.5218 no . .
H37 H55B 3.1896 no . .
H39 H40 2.3167 no . .
H40 H45A 3.4568 no . .
H40 H45B 2.2452 no . .
H40 H45C 2.2806 no . .
H40 H47A 3.5241 no . .
H42 H43 2.3123 no . .
H42 H46B 3.0564 no . .
H42 H46C 2.2662 no . .
H42 H47A 3.5215 no . .
H42 H47C 2.4085 no . .
H45A H46A 2.3203 no . .
H45A H46B 2.9661 no . .
H45A H46C 3.4600 no . .
H45A H47A 2.9644 no . .
H45A H47B 2.5597 no . .
H45B H46A 3.4632 no . .
H45B H47A 2.4156 no . .
H45B H47B 2.9496 no . .
H45B H47C 3.5211 no . .
H45C H46A 2.8844 no . .
H45C H46B 2.5864 no . .
H45C H47A 3.5275 no . .
H46A H47A 3.5890 no . .
H46A H47B 2.5140 no . .
H46A H47C 3.1143 no . .
H46B H47B 3.5540 no . .
H46B H47C 3.5596 no . .
H46C H47A 3.5308 no . .
H46C H47B 2.7784 no . .
H46C H47C 2.4686 no . .
H49 H50 2.3200 no . .
H50 H55A 3.5507 no . .
H50 H55B 2.4694 no . .
H50 H56A 2.0138 no . .
H50 H56B 3.1432 no . .
H50 H56C 3.4607 no . .
H52 H53 2.3210 no . .
H52 H55A 3.4341 no . .
H52 H57A 2.4138 no . .
H52 H57B 2.1475 no . .
H52 H57C 3.4643 no . .
H55A H56A 3.5618 no . .
H55A H56C 3.4597 no . .
H55A H57A 3.5021 no . .
H55A H57B 2.3747 no . .
H55A H57C 2.8431 no . .
H55B H56A 2.4891 no . .
H55B H56B 3.5622 no . .
H55B H56C 2.8353 no . .
H55B H57B 3.4893 no . .
H55B H57C 3.5140 no . .
H55C H56A 2.9481 no . .
H55C H56B 3.4852 no . .
H55C H56C 2.3341 no . .
H55C H57A 3.5441 no . .
H55C H57B 2.9293 no . .
H55C H57C 2.4318 no . .
H56A H57C 3.5980 no . .
H56B H57A 2.5707 no . .
H56B H57C 2.9491 no . .
H56C H57A 3.0952 no . .
H56C H57C 2.5636 no . .
Cl59 H21 3.5227 no . .
Cl59 H52 2.6708 no . 2_576
Cl59 H56B 3.1853 no . 1_545
Cl59 H57A 3.5925 no . 2_576
Cl59 H57B 3.3956 no . 2_576
Cl60 H10 2.9649 no . 2_676
Cl60 H42 2.6459 no . 2_666
Cl60 H46C 3.5775 no . 2_666
Cl60 H47C 3.3701 no . 2_666
Cl60 H56B 3.2001 no . 1_545
Cl60 H58A 2.7350 no . 2_666
Cl61 H9 2.9704 no . 2_676
Cl61 H20 3.0215 no . .
Cl61 H43 3.0840 no . .
Cl61 H50 3.5346 no . 2_676
Cl61 H56B 3.3410 no . 2_676
Cl61 H58A 2.8528 no . 2_666
Cl63 H10 3.2800 no . 2_676
Cl63 H21 3.1436 no . .
Cl63 H56B 3.1206 no . 1_545
Cl63 H56C 3.5181 no . 1_545
Cl64 H9 3.4228 no . 2_676
Cl64 H10 2.9615 no . 2_676
Cl64 H42 3.5024 no . 2_666
Cl64 H57A 3.3246 no . 1_645
Cl64 H57B 3.2044 no . 1_645
Cl64 H57C 3.1734 no . 1_645
Cl65 H4 3.2271 no . .
Cl65 H20 3.1453 no . .
Cl65 H43 2.9129 no . .
Cl65 H52 3.4395 no . 2_576
Cl65 H57B 3.2976 no . 2_576
N16 H11 2.9541 no . 2_677
N16 H12 2.7486 no . 2_677
N16 H30 2.7903 no . 1_556
N16 H31 2.7500 no . 1_556
N16 H31 3.2206 no . 2_676
N18 H36 2.9010 no . 2_676
N18 H37 3.1545 no . 2_676
N18 H45A 3.0936 no . 2_667
N18 H46A 3.5267 no . 2_667
N18 H50 3.0394 no . 2_676
N18 H55B 2.7188 no . 2_676
N18 H56A 3.2794 no . 2_676
C2 H23 3.1379 no . 2_576
C2 H49 3.4844 no . 2_676
C3 H23 3.0367 no . 2_576
C3 H49 3.1980 no . 2_676
C3 H50 3.5288 no . 2_676
C4 H23 3.1714 no . 2_576
C4 H24 3.1927 no . 2_576
C4 H49 2.9382 no . 2_676
C5 H23 3.3697 no . 2_576
C5 H24 2.9809 no . 2_576
C5 H49 3.1132 no . 2_676
C6 H23 3.3491 no . 2_576
C6 H24 3.5583 no . 2_576
C6 H49 3.5717 no . 2_676
C7 H23 3.2261 no . 2_576
C8 H20 3.5306 no . 2_676
C8 H21 3.2969 no . 2_676
C8 H27 3.1040 no . 2_576
C9 H20 3.4790 no . 2_676
C9 H21 3.2464 no . 2_676
C9 H27 2.8315 no . 2_576
C9 H58B 2.6954 no . 2_676
C10 H21 3.4069 no . 2_676
C10 H27 3.1012 no . 2_576
C10 H28 3.3004 no . 2_576
C10 H47C 3.4599 no . 1_565
C10 H58B 2.8278 no . 2_676
C11 H27 3.5792 no . 2_576
C11 H31 3.3916 no . 2_676
C11 H47B 3.3574 no . 1_565
C12 H31 3.1818 no . 2_676
C12 H33 3.4425 no . 2_576
C13 H21 3.4494 no . 2_676
C13 H33 3.5965 no . 2_576
C14 H37 3.1273 no . 2_676
C15 H30 3.0486 no . 1_556
C15 H31 3.4473 no . 1_556
C15 H31 3.5636 no . 2_676
C15 H37 3.1853 no . 2_676
C17 H36 3.2626 no . 2_676
C17 H37 2.9345 no . 2_676
C17 H50 3.4644 no . 2_676
C17 H55B 3.5523 no . 2_676
C19 H24 3.0850 no . 2_576
C19 H53 3.4620 no . 2_576
C20 H49 3.5701 no . 2_676
C20 H53 3.5426 no . 2_576
C20 H58B 3.1514 no . .
C21 H53 3.4451 no . 2_576
C21 H58B 3.1021 no . .
C22 H53 3.2243 no . 2_576
C23 H53 3.0977 no . 2_576
C24 H24 2.9099 no . 2_576
C24 H53 3.2298 no . 2_576
C26 H34 3.1991 no . 2_575
C27 H34 3.4174 no . 2_575
C27 H53 3.4466 no . 2_576
C28 H34 3.3619 no . 2_575
C28 H35 3.5477 no . 2_575
C28 H56C 3.4512 no . 1_545
C29 H34 3.0858 no . 2_575
C29 H35 3.2222 no . 2_575
C29 H46C 3.2648 no . 2_666
C29 H56C 3.3603 no . 1_545
C30 H34 2.8183 no . 2_575
C30 H46A 3.3654 no . 2_666
C30 H46C 3.3456 no . 2_666
C31 H34 2.8767 no . 2_575
C32 H39 3.3067 no . 2_576
C33 H33 3.1877 no . 2_575
C33 H34 3.1952 no . 2_575
C33 H39 3.3092 no . 2_576
C34 H33 2.9914 no . 2_575
C34 H39 3.1479 no . 2_576
C35 H11 3.5647 no . 1_554
C35 H39 2.9615 no . 2_576
C35 H40 2.9196 no . 2_576
C35 H47B 3.1568 no . 1_564
C36 H39 2.9165 no . 2_576
C36 H40 3.1245 no . 2_576
C36 H45A 3.3634 no . 1_564
C36 H47B 3.5245 no . 1_564
C37 H39 3.0892 no . 2_576
C38 H50 3.5267 no . 2_676
C38 H55A 3.1235 no . 2_576
C39 H55A 3.0325 no . 2_576
C40 H35 3.5145 no . 2_576
C40 H36 3.5179 no . 2_576
C40 H55A 3.1116 no . 2_576
C40 H55C 3.4499 no . 2_576
C41 H55A 3.2753 no . 2_576
C41 H55C 3.3684 no . 2_576
C42 H55A 3.2700 no . 2_576
C42 H56A 3.1619 no . 2_676
C42 H57B 3.4556 no . 2_576
C43 H50 3.0281 no . 2_676
C43 H55A 3.1992 no . 2_576
C43 H56A 3.0781 no . 2_676
C43 H57B 3.4273 no . 2_576
C45 H36 3.4076 no . 1_546
C45 H45B 3.2087 no . 2_567
C45 H46B 3.2916 no . 2_667
C46 H29 3.2648 no . 2_666
C46 H30 3.1962 no . 2_666
C46 H45C 3.3004 no . 2_667
C47 H10 3.3751 no . 1_545
C47 H11 3.3469 no . 1_545
C47 H35 3.2335 no . 1_546
C47 H55C 3.2093 no . 2_576
C47 H57C 3.4529 no . 2_576
C49 H20 3.2638 no . 2_676
C50 H43 3.2360 no . 2_676
C53 H27 3.4021 no . 2_576
C55 H47A 3.3856 no . 2_576
C56 H42 3.5334 no . 2_676
C58 H56B 3.3426 no . 1_545
C58 H58A 2.1530 no . 2_666
C62 H9 3.2977 no . 2_676
C62 H10 3.1507 no . 2_676
C62 H20 3.2940 no . .
C62 H21 3.2093 no . .
H4 Cl65 3.2271 no . .
H4 H24 3.2982 no . 2_576
H4 H49 3.2276 no . 2_676
H4 H52 3.4102 no . 2_576
H9 Cl61 2.9704 no . 2_676
H9 Cl64 3.4228 no . 2_676
H9 C62 3.2977 no . 2_676
H9 H20 3.2981 no . 2_676
H9 H27 3.0599 no . 2_576
H9 H58B 2.4789 no . 2_676
H10 Cl60 2.9649 no . 2_676
H10 Cl63 3.2800 no . 2_676
H10 Cl64 2.9615 no . 2_676
H10 C47 3.3751 no . 1_565
H10 C62 3.1507 no . 2_676
H10 H27 3.4733 no . 2_576
H10 H28 3.0564 no . 2_576
H10 H47B 3.2191 no . 1_565
H10 H47C 2.6742 no . 1_565
H10 H58B 2.6980 no . 2_676
H11 N16 2.9541 no . 2_677
H11 C35 3.5647 no . 1_556
H11 C47 3.3469 no . 1_565
H11 H30 3.2097 no . 2_676
H11 H31 3.3548 no . 2_676
H11 H35 3.4397 no . 1_556
H11 H47B 2.5883 no . 1_565
H11 H47C 3.2506 no . 1_565
H12 N16 2.7486 no . 2_677
H12 H31 3.4576 no . 1_556
H12 H31 2.9650 no . 2_676
H12 H33 3.3970 no . 2_576
H20 Cl61 3.0215 no . .
H20 Cl65 3.1453 no . .
H20 C8 3.5306 no . 2_676
H20 C9 3.4790 no . 2_676
H20 C49 3.2638 no . 2_676
H20 C62 3.2940 no . .
H20 H9 3.2981 no . 2_676
H20 H49 2.8683 no . 2_676
H20 H58B 2.5938 no . .
H21 Cl59 3.5227 no . .
H21 Cl63 3.1436 no . .
H21 C8 3.2969 no . 2_676
H21 C9 3.2464 no . 2_676
H21 C10 3.4069 no . 2_676
H21 C13 3.4494 no . 2_676
H21 C62 3.2093 no . .
H21 H58B 2.5044 no . .
H23 C2 3.1379 no . 2_576
H23 C3 3.0367 no . 2_576
H23 C4 3.1714 no . 2_576
H23 C5 3.3697 no . 2_576
H23 C6 3.3491 no . 2_576
H23 C7 3.2261 no . 2_576
H23 H39 3.1265 no . 2_576
H23 H53 3.4665 no . 2_576
H24 C4 3.1927 no . 2_576
H24 C5 2.9809 no . 2_576
H24 C6 3.5583 no . 2_576
H24 C19 3.0850 no . 2_576
H24 C24 2.9099 no . 2_576
H24 H4 3.2982 no . 2_576
H24 H24 2.6202 no . 2_576
H27 C8 3.1040 no . 2_576
H27 C9 2.8315 no . 2_576
H27 C10 3.1012 no . 2_576
H27 C11 3.5792 no . 2_576
H27 C53 3.4021 no . 2_576
H27 H9 3.0599 no . 2_576
H27 H10 3.4733 no . 2_576
H27 H53 2.6451 no . 2_576
H28 C10 3.3004 no . 2_576
H28 H10 3.0564 no . 2_576
H28 H47A 3.4004 no . 2_566
H28 H47C 3.4643 no . 2_566
H28 H56C 2.9987 no . 1_545
H28 H57C 3.0595 no . 1_545
H29 C46 3.2648 no . 2_666
H29 H34 3.5874 no . 2_575
H29 H35 3.1349 no . 2_575
H29 H45C 3.3117 no . 1_554
H29 H46A 3.2699 no . 2_666
H29 H46B 3.1944 no . 2_666
H29 H46C 2.8002 no . 2_666
H29 H47A 3.5673 no . 2_566
H29 H56C 2.8125 no . 1_545
H30 N16 2.7903 no . 1_554
H30 C15 3.0486 no . 1_554
H30 C46 3.1962 no . 2_666
H30 H11 3.2097 no . 2_676
H30 H34 3.1859 no . 2_575
H30 H46A 2.6038 no . 2_666
H30 H46C 2.9573 no . 2_666
H31 N16 2.7500 no . 1_554
H31 N16 3.2206 no . 2_676
H31 C11 3.3916 no . 2_676
H31 C12 3.1818 no . 2_676
H31 C15 3.4473 no . 1_554
H31 C15 3.5636 no . 2_676
H31 H11 3.3548 no . 2_676
H31 H12 3.4576 no . 1_554
H31 H12 2.9650 no . 2_676
H31 H34 3.2662 no . 2_575
H33 C12 3.4425 no . 2_576
H33 C13 3.5965 no . 2_576
H33 C33 3.1877 no . 2_575
H33 C34 2.9914 no . 2_575
H33 H12 3.3970 no . 2_576
H33 H33 2.8388 no . 2_575
H33 H34 2.4257 no . 2_575
H34 C26 3.1991 no . 2_575
H34 C27 3.4174 no . 2_575
H34 C28 3.3619 no . 2_575
H34 C29 3.0858 no . 2_575
H34 C30 2.8183 no . 2_575
H34 C31 2.8767 no . 2_575
H34 C33 3.1952 no . 2_575
H34 H29 3.5874 no . 2_575
H34 H30 3.1859 no . 2_575
H34 H31 3.2662 no . 2_575
H34 H33 2.4257 no . 2_575
H35 C28 3.5477 no . 2_575
H35 C29 3.2222 no . 2_575
H35 C40 3.5145 no . 2_576
H35 C47 3.2335 no . 1_564
H35 H11 3.4397 no . 1_554
H35 H29 3.1349 no . 2_575
H35 H39 3.4139 no . 2_576
H35 H40 2.6866 no . 2_576
H35 H45A 3.5265 no . 1_564
H35 H47A 3.0731 no . 1_564
H35 H47B 2.5298 no . 1_564
H36 N18 2.9010 no . 2_676
H36 C17 3.2626 no . 2_676
H36 C40 3.5179 no . 2_576
H36 C45 3.4076 no . 1_564
H36 H39 3.3364 no . 2_576
H36 H40 3.0371 no . 2_576
H36 H45A 2.5090 no . 1_564
H36 H45B 3.5665 no . 1_564
H36 H47B 3.2505 no . 1_564
H37 N18 3.1545 no . 2_676
H37 C14 3.1273 no . 2_676
H37 C15 3.1853 no . 2_676
H37 C17 2.9345 no . 2_676
H37 H39 3.5867 no . 2_576
H39 C32 3.3067 no . 2_576
H39 C33 3.3092 no . 2_576
H39 C34 3.1479 no . 2_576
H39 C35 2.9615 no . 2_576
H39 C36 2.9165 no . 2_576
H39 C37 3.0892 no . 2_576
H39 H23 3.1265 no . 2_576
H39 H35 3.4139 no . 2_576
H39 H36 3.3364 no . 2_576
H39 H37 3.5867 no . 2_576
H39 H55A 3.4717 no . 2_576
H40 C35 2.9196 no . 2_576
H40 C36 3.1245 no . 2_576
H40 H35 2.6866 no . 2_576
H40 H36 3.0371 no . 2_576
H40 H55A 3.5915 no . 2_576
H42 Cl60 2.6459 no . 2_666
H42 Cl64 3.5024 no . 2_666
H42 C56 3.5334 no . 2_676
H42 H56A 2.8809 no . 2_676
H42 H56C 3.5987 no . 2_676
H42 H57B 3.4451 no . 2_576
H43 Cl61 3.0840 no . .
H43 Cl65 2.9129 no . .
H43 C50 3.2360 no . 2_676
H43 H49 3.5554 no . 2_676
H43 H50 2.5438 no . 2_676
H43 H56A 2.7317 no . 2_676
H43 H57B 3.3981 no . 2_576
H45A N18 3.0936 no . 2_667
H45A C36 3.3634 no . 1_546
H45A H35 3.5265 no . 1_546
H45A H36 2.5090 no . 1_546
H45A H45B 3.3860 no . 2_567
H45A H46B 3.3679 no . 2_667
H45B C45 3.2087 no . 2_567
H45B H36 3.5665 no . 1_546
H45B H45A 3.3860 no . 2_567
H45B H45B 2.2943 no . 2_567
H45B H47A 3.2189 no . 2_567
H45C C46 3.3004 no . 2_667
H45C H29 3.3117 no . 1_556
H45C H46A 3.3739 no . 2_667
H45C H46B 2.4634 no . 2_667
H46A N18 3.5267 no . 2_667
H46A C30 3.3654 no . 2_666
H46A H29 3.2699 no . 2_666
H46A H30 2.6038 no . 2_666
H46A H45C 3.3739 no . 2_667
H46B C45 3.2916 no . 2_667
H46B H29 3.1944 no . 2_666
H46B H45A 3.3679 no . 2_667
H46B H45C 2.4634 no . 2_667
H46B H46B 2.9731 no . 2_667
H46C Cl60 3.5775 no . 2_666
H46C C29 3.2648 no . 2_666
H46C C30 3.3456 no . 2_666
H46C H29 2.8002 no . 2_666
H46C H30 2.9573 no . 2_666
H46C H56C 3.5695 no . 2_676
H47A C55 3.3856 no . 2_576
H47A H28 3.4004 no . 2_566
H47A H29 3.5673 no . 2_566
H47A H35 3.0731 no . 1_546
H47A H45B 3.2189 no . 2_567
H47A H55C 2.4548 no . 2_576
H47A H57C 3.1867 no . 2_576
H47B C11 3.3574 no . 1_545
H47B C35 3.1568 no . 1_546
H47B C36 3.5245 no . 1_546
H47B H10 3.2191 no . 1_545
H47B H11 2.5883 no . 1_545
H47B H35 2.5298 no . 1_546
H47B H36 3.2505 no . 1_546
H47C Cl60 3.3701 no . 2_666
H47C C10 3.4599 no . 1_545
H47C H10 2.6742 no . 1_545
H47C H11 3.2506 no . 1_545
H47C H28 3.4643 no . 2_566
H47C H55C 3.2383 no . 2_576
H47C H57C 2.8209 no . 2_576
H49 C2 3.4844 no . 2_676
H49 C3 3.1980 no . 2_676
H49 C4 2.9382 no . 2_676
H49 C5 3.1132 no . 2_676
H49 C6 3.5717 no . 2_676
H49 C20 3.5701 no . 2_676
H49 H4 3.2276 no . 2_676
H49 H20 2.8683 no . 2_676
H49 H43 3.5554 no . 2_676
H50 Cl61 3.5346 no . 2_676
H50 N18 3.0394 no . 2_676
H50 C3 3.5288 no . 2_676
H50 C17 3.4644 no . 2_676
H50 C38 3.5267 no . 2_676
H50 C43 3.0281 no . 2_676
H50 H43 2.5438 no . 2_676
H52 Cl59 2.6708 no . 2_576
H52 Cl65 3.4395 no . 2_576
H52 H4 3.4102 no . 2_576
H53 C19 3.4620 no . 2_576
H53 C20 3.5426 no . 2_576
H53 C21 3.4451 no . 2_576
H53 C22 3.2243 no . 2_576
H53 C23 3.0977 no . 2_576
H53 C24 3.2298 no . 2_576
H53 C27 3.4466 no . 2_576
H53 H23 3.4665 no . 2_576
H53 H27 2.6451 no . 2_576
H55A C38 3.1235 no . 2_576
H55A C39 3.0325 no . 2_576
H55A C40 3.1116 no . 2_576
H55A C41 3.2753 no . 2_576
H55A C42 3.2700 no . 2_576
H55A C43 3.1992 no . 2_576
H55A H39 3.4717 no . 2_576
H55A H40 3.5915 no . 2_576
H55B N18 2.7188 no . 2_676
H55B C17 3.5523 no . 2_676
H55C C40 3.4499 no . 2_576
H55C C41 3.3684 no . 2_576
H55C C47 3.2093 no . 2_576
H55C H47A 2.4548 no . 2_576
H55C H47C 3.2383 no . 2_576
H56A N18 3.2794 no . 2_676
H56A C42 3.1619 no . 2_676
H56A C43 3.0781 no . 2_676
H56A H42 2.8809 no . 2_676
H56A H43 2.7317 no . 2_676
H56B Cl59 3.1853 no . 1_565
H56B Cl60 3.2001 no . 1_565
H56B Cl61 3.3410 no . 2_676
H56B Cl63 3.1206 no . 1_565
H56B C58 3.3426 no . 1_565
H56B H58A 3.1644 no . 1_565
H56C Cl63 3.5181 no . 1_565
H56C C28 3.4512 no . 1_565
H56C C29 3.3603 no . 1_565
H56C H28 2.9987 no . 1_565
H56C H29 2.8125 no . 1_565
H56C H42 3.5987 no . 2_676
H56C H46C 3.5695 no . 2_676
H57A Cl59 3.5925 no . 2_576
H57A Cl64 3.3246 no . 1_465
H57A H57A 3.2188 no . 2_586
H57B Cl59 3.3956 no . 2_576
H57B Cl64 3.2044 no . 1_465
H57B Cl65 3.2976 no . 2_576
H57B C42 3.4556 no . 2_576
H57B C43 3.4273 no . 2_576
H57B H42 3.4451 no . 2_576
H57B H43 3.3981 no . 2_576
H57C Cl64 3.1734 no . 1_465
H57C C47 3.4529 no . 2_576
H57C H28 3.0595 no . 1_565
H57C H47A 3.1867 no . 2_576
H57C H47C 2.8209 no . 2_576
H58A Cl60 2.7350 no . 2_666
H58A Cl61 2.8528 no . 2_666
H58A C58 2.1530 no . 2_666
H58A H56B 3.1644 no . 1_545
H58A H58A 1.3084 no . 2_666
H58B C9 2.6954 no . 2_676
H58B C10 2.8278 no . 2_676
H58B C20 3.1514 no . .
H58B C21 3.1021 no . .
H58B H9 2.4789 no . 2_676
H58B H10 2.6980 no . 2_676
H58B H20 2.5938 no . .
H58B H21 2.5044 no . .

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_kiji_CC_Me_01_
_database_code_depnum_ccdc_archive 'CCDC 1920264'
loop_
_audit_author_name
_audit_author_address
'Shin-ichiro Kato'
;The University of Shiga Prefecture
Japan
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C45 H44 Cl3 N O'
_chemical_formula_moiety         'C45 H44 Cl3 N O'
_chemical_formula_weight         721.21
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   17.038(9)
_cell_length_b                   21.523(8)
_cell_length_c                   11.237(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.547(13)
_cell_angle_gamma                90.0000
_cell_volume                     3907(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2618
_cell_measurement_theta_min      30.60
_cell_measurement_theta_max      68.00
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520.00
_exptl_absorpt_coefficient_mu    2.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_T_max  0.976

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            39859
_diffrn_reflns_av_R_equivalents  0.1701
_diffrn_reflns_theta_max         69.054
_diffrn_reflns_theta_min         6.085
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7054
_reflns_number_gt                4434
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.2265
_refine_ls_wR_factor_gt          0.2125
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7054
_refine_ls_number_parameters     488
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl48 Cl 0.61364(14) 0.60724(12) 0.4292(2) 0.1055(9) Uani 0.715(4) 4 d . . .
Cl49 Cl 0.52254(11) 0.5725(2) 0.1807(2) 0.1439(19) Uani 0.715(4) 4 d . . .
Cl50 Cl 0.66604(13) 0.50202(10) 0.3225(3) 0.0834(7) Uani 0.715(4) 4 d . . .
Cl51 Cl 0.5695(4) 0.6329(3) 0.2913(7) 0.126(3) Uani 0.285(4) 4 d . . .
Cl52 Cl 0.5397(3) 0.5236(2) 0.1457(5) 0.0775(15) Uani 0.285(4) 4 d . . .
Cl53 Cl 0.6597(7) 0.5324(5) 0.3927(11) 0.199(6) Uani 0.285(4) 4 d . . .
O1 O 0.78019(16) 0.85764(11) 0.7849(3) 0.0591(7) Uani 1 4 d . . .
N2 N 1.30322(17) 0.53609(13) 0.3451(3) 0.0431(7) Uani 1 4 d . . .
C3 C 0.83715(19) 0.85898(14) 0.7402(3) 0.0376(7) Uani 1 4 d . . .
C4 C 0.87354(17) 0.80550(13) 0.6901(3) 0.0295(6) Uani 1 4 d . . .
C5 C 0.85034(17) 0.74304(13) 0.6793(3) 0.0291(6) Uani 1 4 d . . .
C6 C 0.89626(17) 0.70112(13) 0.6306(3) 0.0289(6) Uani 1 4 d . . .
C7 C 0.96359(17) 0.72384(13) 0.5971(3) 0.0279(6) Uani 1 4 d . . .
C8 C 0.98533(17) 0.78793(13) 0.6041(3) 0.0271(6) Uani 1 4 d . . .
C9 C 0.93830(17) 0.82876(13) 0.6503(3) 0.0273(6) Uani 1 4 d . . .
C10 C 0.94240(18) 0.89761(13) 0.6660(3) 0.0305(7) Uani 1 4 d . . .
C11 C 0.98888(19) 0.94343(14) 0.6333(3) 0.0337(7) Uani 1 4 d . . .
C12 C 0.9766(2) 1.00571(14) 0.6606(3) 0.0395(8) Uani 1 4 d . . .
C13 C 0.9214(2) 1.02241(15) 0.7236(4) 0.0452(8) Uani 1 4 d . . .
C14 C 0.8735(2) 0.97645(15) 0.7549(3) 0.0441(8) Uani 1 4 d . . .
C15 C 0.88341(19) 0.91482(14) 0.7243(3) 0.0361(7) Uani 1 4 d . . .
C16 C 0.8748(2) 0.63281(14) 0.6168(3) 0.0380(7) Uani 1 4 d . . .
C17 C 1.01549(18) 0.68145(13) 0.5562(3) 0.0297(6) Uani 1 4 d . . .
C18 C 1.06522(18) 0.65118(13) 0.5253(3) 0.0300(6) Uani 1 4 d . . .
C19 C 1.12640(18) 0.61987(13) 0.4858(3) 0.0303(7) Uani 1 4 d . . .
C20 C 1.11263(19) 0.56135(14) 0.4286(3) 0.0340(7) Uani 1 4 d . . .
C21 C 1.1710(2) 0.53372(14) 0.3835(3) 0.0364(7) Uani 1 4 d . . .
C22 C 1.24696(19) 0.56290(14) 0.3952(3) 0.0338(7) Uani 1 4 d . . .
C23 C 1.26245(19) 0.62063(14) 0.4570(3) 0.0341(7) Uani 1 4 d . . .
C24 C 1.20330(18) 0.64878(14) 0.4997(3) 0.0316(7) Uani 1 4 d . . .
C25 C 1.3873(2) 0.55922(18) 0.3792(4) 0.0531(9) Uani 1 4 d . . .
C26 C 1.2830(2) 0.47856(17) 0.2749(4) 0.0523(9) Uani 1 4 d . . .
C27 C 0.77723(18) 0.72078(14) 0.7147(3) 0.0330(7) Uani 1 4 d . . .
C28 C 0.6991(2) 0.7277(3) 0.6331(4) 0.104(2) Uani 1 4 d . . .
C29 C 0.6303(3) 0.7088(3) 0.6638(5) 0.106(2) Uani 1 4 d . . .
C30 C 0.6355(2) 0.68288(16) 0.7749(3) 0.0425(8) Uani 1 4 d . . .
C31 C 0.7138(2) 0.67644(18) 0.8568(3) 0.0479(9) Uani 1 4 d . . .
C32 C 0.7838(2) 0.69558(18) 0.8276(3) 0.0479(9) Uani 1 4 d . . .
C33 C 0.5564(2) 0.66421(18) 0.8055(4) 0.0522(9) Uani 1 4 d . . .
C34 C 0.5114(3) 0.7250(2) 0.8216(5) 0.0697(12) Uani 1 4 d . . .
C35 C 0.4996(3) 0.6271(3) 0.6967(5) 0.0766(14) Uani 1 4 d . . .
C36 C 0.5745(3) 0.6269(3) 0.9222(5) 0.0810(15) Uani 1 4 d . . .
C37 C 1.05733(17) 0.80812(12) 0.5650(3) 0.0266(6) Uani 1 4 d . . .
C38 C 1.05641(18) 0.80284(13) 0.4424(3) 0.0286(6) Uani 1 4 d . . .
C39 C 1.12585(18) 0.81717(13) 0.4078(3) 0.0296(6) Uani 1 4 d . . .
C40 C 1.19901(17) 0.83778(13) 0.4961(3) 0.0293(6) Uani 1 4 d . . .
C41 C 1.19870(18) 0.84381(14) 0.6181(3) 0.0338(7) Uani 1 4 d . . .
C42 C 1.12956(18) 0.82926(14) 0.6533(3) 0.0329(7) Uani 1 4 d . . .
C43 C 1.27745(19) 0.85287(15) 0.4619(3) 0.0371(7) Uani 1 4 d . . .
C44 C 1.3476(2) 0.80925(18) 0.5384(3) 0.0489(9) Uani 1 4 d . . .
C45 C 1.2657(2) 0.8439(2) 0.3240(3) 0.0512(9) Uani 1 4 d . . .
C46 C 1.3025(2) 0.92095(17) 0.4972(4) 0.0476(9) Uani 1 4 d . . .
C47 C 0.6191(3) 0.5742(2) 0.2810(5) 0.0759(14) Uani 1 4 d . . .
H11 H 1.02839 0.93293 0.59303 0.0404 Uiso 1 4 calc R . .
H12 H 1.00687 1.03734 0.63543 0.0474 Uiso 1 4 calc R . .
H13 H 0.9163 1.06458 0.74504 0.0543 Uiso 1 4 calc R . .
H14 H 0.8347 0.98702 0.79651 0.0529 Uiso 1 4 calc R . .
H16A H 0.91927 0.60985 0.59859 0.0456 Uiso 1 4 calc R . .
H16B H 0.82291 0.627 0.5479 0.0456 Uiso 1 4 calc R . .
H16C H 0.86812 0.61728 0.69505 0.0456 Uiso 1 4 calc R . .
H20 H 1.06228 0.54016 0.42051 0.0408 Uiso 1 4 calc R . .
H21 H 1.15949 0.49426 0.34393 0.0437 Uiso 1 4 calc R . .
H23 H 1.31419 0.64061 0.46961 0.0409 Uiso 1 4 calc R . .
H24 H 1.21466 0.6883 0.53907 0.0379 Uiso 1 4 calc R . .
H25A H 1.4195 0.53333 0.33991 0.0637 Uiso 1 4 calc R . .
H25B H 1.41251 0.55776 0.47068 0.0637 Uiso 1 4 calc R . .
H25C H 1.38684 0.6022 0.35024 0.0637 Uiso 1 4 calc R . .
H26A H 1.2288 0.48254 0.21032 0.0628 Uiso 1 4 calc R . .
H26B H 1.28129 0.44455 0.33204 0.0628 Uiso 1 4 calc R . .
H26C H 1.32519 0.46969 0.23498 0.0628 Uiso 1 4 calc R . .
H28 H 0.69172 0.74579 0.55319 0.1252 Uiso 1 4 calc R . .
H29 H 0.57713 0.71451 0.60377 0.1277 Uiso 1 4 calc R . .
H31 H 0.72098 0.65827 0.93663 0.0575 Uiso 1 4 calc R . .
H32 H 0.83696 0.69081 0.88815 0.0574 Uiso 1 4 calc R . .
H34A H 0.54737 0.74903 0.89211 0.0836 Uiso 1 4 calc R . .
H34B H 0.45994 0.7146 0.83826 0.0836 Uiso 1 4 calc R . .
H34C H 0.49872 0.7498 0.74459 0.0836 Uiso 1 4 calc R . .
H35A H 0.4498 0.61487 0.71662 0.0919 Uiso 1 4 calc R . .
H35B H 0.52861 0.58975 0.68299 0.0919 Uiso 1 4 calc R . .
H35C H 0.48393 0.65259 0.62059 0.0919 Uiso 1 4 calc R . .
H36A H 0.60518 0.58942 0.91446 0.0972 Uiso 1 4 calc R . .
H36B H 0.52239 0.615 0.93551 0.0972 Uiso 1 4 calc R . .
H36C H 0.60779 0.65163 0.99364 0.0972 Uiso 1 4 calc R . .
H38 H 1.00737 0.78913 0.38019 0.0343 Uiso 1 4 calc R . .
H39 H 1.12337 0.81284 0.32251 0.0355 Uiso 1 4 calc R . .
H41 H 1.24726 0.85837 0.68025 0.0406 Uiso 1 4 calc R . .
H42 H 1.13179 0.83382 0.7384 0.0394 Uiso 1 4 calc R . .
H44A H 1.35595 0.81467 0.62824 0.0587 Uiso 1 4 calc R . .
H44B H 1.3989 0.81943 0.52094 0.0587 Uiso 1 4 calc R . .
H44C H 1.33235 0.76603 0.51463 0.0587 Uiso 1 4 calc R . .
H45A H 1.22058 0.87057 0.27431 0.0614 Uiso 1 4 calc R . .
H45B H 1.2521 0.80034 0.30124 0.0614 Uiso 1 4 calc R . .
H45C H 1.31697 0.85495 0.30706 0.0614 Uiso 1 4 calc R . .
H46A H 1.31099 0.92721 0.58683 0.0571 Uiso 1 4 calc R . .
H46B H 1.25842 0.94864 0.44795 0.0571 Uiso 1 4 calc R . .
H46C H 1.35387 0.93026 0.47925 0.0571 Uiso 1 4 calc R . .
H47A H 0.65454 0.60109 0.2465 0.0911 Uiso 0.715(4) 4 calc R . .
H47B H 0.66391 0.58801 0.24728 0.0911 Uiso 0.285(4) 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SHELXD2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl48 C47 1.840(6) yes . .
Cl49 C47 1.673(4) yes . .
Cl50 C47 1.741(5) yes . .
Cl51 C47 1.544(8) yes . .
Cl52 C47 2.005(6) yes . .
Cl53 C47 1.519(12) yes . .
O1 C3 1.227(5) yes . .
N2 C22 1.383(5) yes . .
N2 C25 1.449(5) yes . .
N2 C26 1.449(5) yes . .
C3 C4 1.499(5) yes . .
C3 C15 1.479(5) yes . .
C4 C5 1.396(4) yes . .
C4 C9 1.408(5) yes . .
C5 C6 1.414(4) yes . .
C5 C27 1.501(5) yes . .
C6 C7 1.404(5) yes . .
C6 C16 1.511(4) yes . .
C7 C8 1.424(4) yes . .
C7 C17 1.444(4) yes . .
C8 C9 1.396(4) yes . .
C8 C37 1.494(5) yes . .
C9 C10 1.491(4) yes . .
C10 C11 1.386(5) yes . .
C10 C15 1.412(5) yes . .
C11 C12 1.406(4) yes . .
C12 C13 1.393(6) yes . .
C13 C14 1.397(5) yes . .
C14 C15 1.394(5) yes . .
C17 C18 1.204(5) yes . .
C18 C19 1.426(5) yes . .
C19 C20 1.400(4) yes . .
C19 C24 1.414(4) yes . .
C20 C21 1.385(5) yes . .
C21 C22 1.407(5) yes . .
C22 C23 1.407(4) yes . .
C23 C24 1.386(5) yes . .
C27 C28 1.363(5) yes . .
C27 C32 1.352(5) yes . .
C28 C29 1.383(7) yes . .
C29 C30 1.345(7) yes . .
C30 C31 1.367(4) yes . .
C30 C33 1.545(6) yes . .
C31 C32 1.395(6) yes . .
C33 C34 1.557(6) yes . .
C33 C35 1.522(6) yes . .
C33 C36 1.484(7) yes . .
C37 C38 1.377(4) yes . .
C37 C42 1.389(4) yes . .
C38 C39 1.393(5) yes . .
C39 C40 1.396(4) yes . .
C40 C41 1.380(5) yes . .
C40 C43 1.538(5) yes . .
C41 C42 1.392(5) yes . .
C43 C44 1.548(5) yes . .
C43 C45 1.511(5) yes . .
C43 C46 1.542(5) yes . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C44 H44C 0.980 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 0.980 no . .
C46 H46A 0.980 no . .
C46 H46B 0.980 no . .
C46 H46C 0.980 no . .
C47 H47A 1.000 no . .
C47 H47B 1.000 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C22 N2 C25 120.3(3) yes . . .
C22 N2 C26 120.2(3) yes . . .
C25 N2 C26 118.8(3) yes . . .
O1 C3 C4 127.7(3) yes . . .
O1 C3 C15 126.2(3) yes . . .
C4 C3 C15 106.2(3) yes . . .
C3 C4 C5 129.2(3) yes . . .
C3 C4 C9 107.8(3) yes . . .
C5 C4 C9 122.9(3) yes . . .
C4 C5 C6 118.2(3) yes . . .
C4 C5 C27 121.3(3) yes . . .
C6 C5 C27 120.5(3) yes . . .
C5 C6 C7 118.8(3) yes . . .
C5 C6 C16 121.0(3) yes . . .
C7 C6 C16 120.2(3) yes . . .
C6 C7 C8 122.9(3) yes . . .
C6 C7 C17 120.0(3) yes . . .
C8 C7 C17 117.1(3) yes . . .
C7 C8 C9 117.4(3) yes . . .
C7 C8 C37 119.3(3) yes . . .
C9 C8 C37 123.3(3) yes . . .
C4 C9 C8 119.7(3) yes . . .
C4 C9 C10 109.1(3) yes . . .
C8 C9 C10 131.2(3) yes . . .
C9 C10 C11 133.2(3) yes . . .
C9 C10 C15 107.6(3) yes . . .
C11 C10 C15 119.2(3) yes . . .
C10 C11 C12 118.9(3) yes . . .
C11 C12 C13 121.9(3) yes . . .
C12 C13 C14 119.3(3) yes . . .
C13 C14 C15 119.0(4) yes . . .
C3 C15 C10 109.2(3) yes . . .
C3 C15 C14 129.2(3) yes . . .
C10 C15 C14 121.6(3) yes . . .
C7 C17 C18 172.8(3) yes . . .
C17 C18 C19 175.4(3) yes . . .
C18 C19 C20 122.4(3) yes . . .
C18 C19 C24 120.1(3) yes . . .
C20 C19 C24 117.4(3) yes . . .
C19 C20 C21 121.3(3) yes . . .
C20 C21 C22 121.3(3) yes . . .
N2 C22 C21 120.8(3) yes . . .
N2 C22 C23 121.6(3) yes . . .
C21 C22 C23 117.6(3) yes . . .
C22 C23 C24 120.9(3) yes . . .
C19 C24 C23 121.3(3) yes . . .
C5 C27 C28 120.2(3) yes . . .
C5 C27 C32 123.3(3) yes . . .
C28 C27 C32 116.5(4) yes . . .
C27 C28 C29 121.6(5) yes . . .
C28 C29 C30 122.9(4) yes . . .
C29 C30 C31 115.4(4) yes . . .
C29 C30 C33 120.7(3) yes . . .
C31 C30 C33 123.9(3) yes . . .
C30 C31 C32 122.4(3) yes . . .
C27 C32 C31 121.2(3) yes . . .
C30 C33 C34 107.7(3) yes . . .
C30 C33 C35 109.6(4) yes . . .
C30 C33 C36 112.8(3) yes . . .
C34 C33 C35 108.9(3) yes . . .
C34 C33 C36 108.9(4) yes . . .
C35 C33 C36 109.0(4) yes . . .
C8 C37 C38 121.4(2) yes . . .
C8 C37 C42 120.6(3) yes . . .
C38 C37 C42 117.9(3) yes . . .
C37 C38 C39 121.4(2) yes . . .
C38 C39 C40 121.2(3) yes . . .
C39 C40 C41 116.9(3) yes . . .
C39 C40 C43 122.7(3) yes . . .
C41 C40 C43 120.4(2) yes . . .
C40 C41 C42 122.2(2) yes . . .
C37 C42 C41 120.5(3) yes . . .
C40 C43 C44 108.2(3) yes . . .
C40 C43 C45 112.8(2) yes . . .
C40 C43 C46 109.1(3) yes . . .
C44 C43 C45 108.6(3) yes . . .
C44 C43 C46 109.4(2) yes . . .
C45 C43 C46 108.7(3) yes . . .
Cl48 C47 Cl49 107.2(3) yes . . .
Cl48 C47 Cl50 104.7(3) yes . . .
Cl49 C47 Cl50 115.5(3) yes . . .
Cl51 C47 Cl52 104.4(3) yes . . .
Cl51 C47 Cl53 122.5(7) yes . . .
Cl52 C47 Cl53 109.0(5) yes . . .
C10 C11 H11 120.552 no . . .
C12 C11 H11 120.545 no . . .
C11 C12 H12 119.041 no . . .
C13 C12 H12 119.033 no . . .
C12 C13 H13 120.375 no . . .
C14 C13 H13 120.371 no . . .
C13 C14 H14 120.500 no . . .
C15 C14 H14 120.503 no . . .
C6 C16 H16A 109.474 no . . .
C6 C16 H16B 109.471 no . . .
C6 C16 H16C 109.472 no . . .
H16A C16 H16B 109.468 no . . .
H16A C16 H16C 109.470 no . . .
H16B C16 H16C 109.472 no . . .
C19 C20 H20 119.361 no . . .
C21 C20 H20 119.359 no . . .
C20 C21 H21 119.328 no . . .
C22 C21 H21 119.323 no . . .
C22 C23 H23 119.544 no . . .
C24 C23 H23 119.529 no . . .
C19 C24 H24 119.331 no . . .
C23 C24 H24 119.337 no . . .
N2 C25 H25A 109.463 no . . .
N2 C25 H25B 109.463 no . . .
N2 C25 H25C 109.473 no . . .
H25A C25 H25B 109.470 no . . .
H25A C25 H25C 109.478 no . . .
H25B C25 H25C 109.480 no . . .
N2 C26 H26A 109.467 no . . .
N2 C26 H26B 109.469 no . . .
N2 C26 H26C 109.476 no . . .
H26A C26 H26B 109.467 no . . .
H26A C26 H26C 109.478 no . . .
H26B C26 H26C 109.470 no . . .
C27 C28 H28 119.198 no . . .
C29 C28 H28 119.203 no . . .
C28 C29 H29 118.563 no . . .
C30 C29 H29 118.553 no . . .
C30 C31 H31 118.796 no . . .
C32 C31 H31 118.782 no . . .
C27 C32 H32 119.390 no . . .
C31 C32 H32 119.409 no . . .
C33 C34 H34A 109.472 no . . .
C33 C34 H34B 109.485 no . . .
C33 C34 H34C 109.468 no . . .
H34A C34 H34B 109.468 no . . .
H34A C34 H34C 109.468 no . . .
H34B C34 H34C 109.466 no . . .
C33 C35 H35A 109.471 no . . .
C33 C35 H35B 109.475 no . . .
C33 C35 H35C 109.476 no . . .
H35A C35 H35B 109.460 no . . .
H35A C35 H35C 109.471 no . . .
H35B C35 H35C 109.474 no . . .
C33 C36 H36A 109.475 no . . .
C33 C36 H36B 109.472 no . . .
C33 C36 H36C 109.461 no . . .
H36A C36 H36B 109.481 no . . .
H36A C36 H36C 109.472 no . . .
H36B C36 H36C 109.466 no . . .
C37 C38 H38 119.300 no . . .
C39 C38 H38 119.303 no . . .
C38 C39 H39 119.408 no . . .
C40 C39 H39 119.423 no . . .
C40 C41 H41 118.924 no . . .
C42 C41 H41 118.917 no . . .
C37 C42 H42 119.726 no . . .
C41 C42 H42 119.733 no . . .
C43 C44 H44A 109.462 no . . .
C43 C44 H44B 109.477 no . . .
C43 C44 H44C 109.470 no . . .
H44A C44 H44B 109.479 no . . .
H44A C44 H44C 109.466 no . . .
H44B C44 H44C 109.474 no . . .
C43 C45 H45A 109.461 no . . .
C43 C45 H45B 109.465 no . . .
C43 C45 H45C 109.472 no . . .
H45A C45 H45B 109.478 no . . .
H45A C45 H45C 109.466 no . . .
H45B C45 H45C 109.486 no . . .
C43 C46 H46A 109.463 no . . .
C43 C46 H46B 109.473 no . . .
C43 C46 H46C 109.473 no . . .
H46A C46 H46B 109.479 no . . .
H46A C46 H46C 109.474 no . . .
H46B C46 H46C 109.465 no . . .
Cl48 C47 H47A 109.702 no . . .
Cl49 C47 H47A 109.703 no . . .
Cl50 C47 H47A 109.724 no . . .
Cl51 C47 H47B 106.655 no . . .
Cl52 C47 H47B 106.667 no . . .
Cl53 C47 H47B 106.668 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C25 N2 C22 C21 -167.2(3) no . . . .
C25 N2 C22 C23 14.3(4) no . . . .
C26 N2 C22 C21 2.6(4) no . . . .
C26 N2 C22 C23 -175.9(3) no . . . .
O1 C3 C4 C5 2.0(5) no . . . .
O1 C3 C4 C9 -179.2(3) no . . . .
O1 C3 C15 C10 -178.2(3) no . . . .
O1 C3 C15 C14 -0.1(5) no . . . .
C4 C3 C15 C10 1.4(3) no . . . .
C4 C3 C15 C14 179.5(2) no . . . .
C15 C3 C4 C5 -177.6(2) no . . . .
C15 C3 C4 C9 1.3(3) no . . . .
C3 C4 C5 C6 -178.8(2) no . . . .
C3 C4 C5 C27 3.0(4) no . . . .
C3 C4 C9 C8 177.3(2) no . . . .
C3 C4 C9 C10 -3.4(3) no . . . .
C5 C4 C9 C8 -3.7(4) no . . . .
C5 C4 C9 C10 175.6(2) no . . . .
C9 C4 C5 C6 2.5(4) no . . . .
C9 C4 C5 C27 -175.7(2) no . . . .
C4 C5 C6 C7 0.9(3) no . . . .
C4 C5 C6 C16 179.8(2) no . . . .
C4 C5 C27 C28 80.8(3) no . . . .
C4 C5 C27 C32 -96.7(3) no . . . .
C6 C5 C27 C28 -97.4(3) no . . . .
C6 C5 C27 C32 85.1(3) no . . . .
C27 C5 C6 C7 179.2(2) no . . . .
C27 C5 C6 C16 -2.0(3) no . . . .
C5 C6 C7 C8 -3.2(4) no . . . .
C5 C6 C7 C17 175.2(2) no . . . .
C16 C6 C7 C8 177.9(2) no . . . .
C16 C6 C7 C17 -3.6(3) no . . . .
C6 C7 C8 C9 2.0(3) no . . . .
C6 C7 C8 C37 -179.2(2) no . . . .
C17 C7 C8 C9 -176.46(19) no . . . .
C17 C7 C8 C37 2.3(3) no . . . .
C7 C8 C9 C4 1.4(3) no . . . .
C7 C8 C9 C10 -177.8(2) no . . . .
C7 C8 C37 C38 65.3(3) no . . . .
C7 C8 C37 C42 -110.6(3) no . . . .
C9 C8 C37 C38 -116.0(3) no . . . .
C9 C8 C37 C42 68.1(3) no . . . .
C37 C8 C9 C4 -177.33(19) no . . . .
C37 C8 C9 C10 3.5(4) no . . . .
C4 C9 C10 C11 -174.1(2) no . . . .
C4 C9 C10 C15 4.3(3) no . . . .
C8 C9 C10 C11 5.1(5) no . . . .
C8 C9 C10 C15 -176.5(2) no . . . .
C9 C10 C11 C12 179.0(2) no . . . .
C9 C10 C15 C3 -3.4(3) no . . . .
C9 C10 C15 C14 178.3(2) no . . . .
C11 C10 C15 C3 175.3(2) no . . . .
C11 C10 C15 C14 -3.0(4) no . . . .
C15 C10 C11 C12 0.8(4) no . . . .
C10 C11 C12 C13 2.4(4) no . . . .
C11 C12 C13 C14 -3.4(4) no . . . .
C12 C13 C14 C15 1.2(4) no . . . .
C13 C14 C15 C3 -175.9(3) no . . . .
C13 C14 C15 C10 2.0(4) no . . . .
C18 C19 C20 C21 175.7(2) no . . . .
C18 C19 C24 C23 -177.1(2) no . . . .
C20 C19 C24 C23 0.7(4) no . . . .
C24 C19 C20 C21 -2.1(4) no . . . .
C19 C20 C21 C22 1.0(4) no . . . .
C20 C21 C22 N2 -177.2(2) no . . . .
C20 C21 C22 C23 1.4(4) no . . . .
N2 C22 C23 C24 175.8(2) no . . . .
C21 C22 C23 C24 -2.7(4) no . . . .
C22 C23 C24 C19 1.7(4) no . . . .
C5 C27 C28 C29 -178.6(4) no . . . .
C5 C27 C32 C31 179.0(3) no . . . .
C28 C27 C32 C31 1.5(6) no . . . .
C32 C27 C28 C29 -1.0(7) no . . . .
C27 C28 C29 C30 0.1(10) no . . . .
C28 C29 C30 C31 0.3(8) no . . . .
C28 C29 C30 C33 178.5(5) no . . . .
C29 C30 C31 C32 0.2(6) no . . . .
C29 C30 C33 C34 -69.6(5) no . . . .
C29 C30 C33 C35 48.7(5) no . . . .
C29 C30 C33 C36 170.2(4) no . . . .
C31 C30 C33 C34 108.4(4) no . . . .
C31 C30 C33 C35 -133.3(3) no . . . .
C31 C30 C33 C36 -11.7(5) no . . . .
C33 C30 C31 C32 -178.0(3) no . . . .
C30 C31 C32 C27 -1.1(6) no . . . .
C8 C37 C38 C39 -175.0(2) no . . . .
C8 C37 C42 C41 175.3(2) no . . . .
C38 C37 C42 C41 -0.7(4) no . . . .
C42 C37 C38 C39 1.0(4) no . . . .
C37 C38 C39 C40 -0.3(4) no . . . .
C38 C39 C40 C41 -0.7(4) no . . . .
C38 C39 C40 C43 178.8(2) no . . . .
C39 C40 C41 C42 1.0(4) no . . . .
C39 C40 C43 C44 -119.2(3) no . . . .
C39 C40 C43 C45 0.9(4) no . . . .
C39 C40 C43 C46 121.8(3) no . . . .
C41 C40 C43 C44 60.2(3) no . . . .
C41 C40 C43 C45 -179.7(2) no . . . .
C41 C40 C43 C46 -58.7(3) no . . . .
C43 C40 C41 C42 -178.5(2) no . . . .
C40 C41 C42 C37 -0.3(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C5 3.134(4) no . .
O1 C9 3.539(5) no . .
O1 C10 3.537(5) no . .
O1 C14 3.085(4) no . .
O1 C27 3.046(4) no . .
O1 C28 3.339(7) no . .
O1 C32 3.519(5) no . .
C3 C27 3.128(4) no . .
C4 C7 2.749(4) no . .
C4 C28 3.292(6) no . .
C4 C32 3.439(5) no . .
C5 C8 2.859(5) no . .
C6 C9 2.830(4) no . .
C6 C28 3.416(6) no . .
C6 C32 3.360(5) no . .
C7 C38 3.188(5) no . .
C7 C42 3.522(4) no . .
C8 C11 3.362(4) no . .
C8 C18 3.474(4) no . .
C9 C38 3.579(5) no . .
C9 C42 3.248(5) no . .
C10 C13 2.813(4) no . .
C10 C37 3.201(5) no . .
C10 C42 3.556(5) no . .
C11 C14 2.820(6) no . .
C11 C37 3.317(4) no . .
C11 C42 3.390(5) no . .
C12 C15 2.753(5) no . .
C16 C17 2.889(5) no . .
C16 C27 2.952(5) no . .
C16 C32 3.489(6) no . .
C17 C24 3.526(5) no . .
C17 C37 2.812(4) no . .
C17 C38 3.085(4) no . .
C18 C37 3.415(4) no . .
C18 C38 3.385(4) no . .
C19 C22 2.844(5) no . .
C20 C23 2.780(5) no . .
C21 C24 2.772(4) no . .
C21 C26 2.832(6) no . .
C23 C25 2.867(6) no . .
C27 C30 2.828(5) no . .
C28 C31 2.683(7) no . .
C29 C32 2.691(5) no . .
C29 C34 3.107(8) no . .
C29 C35 2.953(8) no . .
C31 C34 3.503(6) no . .
C31 C36 2.903(7) no . .
C37 C40 2.832(5) no . .
C38 C41 2.740(4) no . .
C39 C42 2.752(5) no . .
C39 C44 3.596(5) no . .
C39 C45 2.885(6) no . .
C41 C44 3.039(5) no . .
C41 C46 3.042(5) no . .
Cl48 C28 3.459(7) no . .
Cl48 C29 3.367(7) no . .
Cl49 C36 3.497(7) no . 1_554
Cl50 C22 3.350(4) no . 3_766
Cl50 C23 3.560(4) no . 3_766
Cl51 C34 3.265(8) no . 4_564
Cl52 Cl52 3.280(7) no . 3_665
Cl52 C36 3.542(8) no . 1_554
Cl53 O1 3.586(13) no . 4_564
Cl53 N2 3.174(12) no . 3_766
Cl53 C21 3.472(10) no . 3_766
Cl53 C22 3.164(11) no . 3_766
Cl53 C25 3.523(13) no . 3_766
Cl53 C26 3.555(12) no . 3_766
O1 Cl53 3.586(13) no . 4_565
O1 C16 3.567(5) no . 4_565
O1 C47 3.101(6) no . 4_565
N2 Cl53 3.174(12) no . 3_766
C10 C20 3.529(4) no . 4_565
C11 C20 3.319(4) no . 4_565
C11 C21 3.497(4) no . 4_565
C12 C20 3.476(4) no . 4_565
C12 C21 3.562(4) no . 4_565
C16 O1 3.567(5) no . 4_564
C20 C10 3.529(4) no . 4_564
C20 C11 3.319(4) no . 4_564
C20 C12 3.476(4) no . 4_564
C21 Cl53 3.472(10) no . 3_766
C21 C11 3.497(4) no . 4_564
C21 C12 3.562(4) no . 4_564
C22 Cl50 3.350(4) no . 3_766
C22 Cl53 3.164(11) no . 3_766
C22 C41 3.574(4) no . 4_564
C23 Cl50 3.560(4) no . 3_766
C24 C45 3.460(5) no . 4_565
C25 Cl53 3.523(13) no . 3_766
C26 Cl53 3.555(12) no . 3_766
C28 Cl48 3.459(7) no . .
C29 Cl48 3.367(7) no . .
C34 Cl51 3.265(8) no . 4_565
C36 Cl49 3.497(7) no . 1_556
C36 Cl52 3.542(8) no . 1_556
C41 C22 3.574(4) no . 4_565
C45 C24 3.460(5) no . 4_564
C47 O1 3.101(6) no . 4_564
O1 H14 2.9252 no . .
O1 H28 3.5143 no . .
N2 H21 2.6053 no . .
N2 H23 2.6244 no . .
C3 H14 2.8307 no . .
C4 H28 3.2532 no . .
C4 H32 3.5093 no . .
C5 H16A 3.3313 no . .
C5 H16B 2.8632 no . .
C5 H16C 2.7231 no . .
C5 H28 2.6229 no . .
C5 H32 2.6763 no . .
C6 H28 3.4493 no . .
C6 H32 3.3623 no . .
C7 H16A 2.5686 no . .
C7 H16B 3.0906 no . .
C7 H16C 3.2026 no . .
C7 H38 3.1029 no . .
C8 H11 3.2174 no . .
C8 H38 2.6598 no . .
C8 H42 2.6616 no . .
C9 H11 2.9027 no . .
C9 H42 3.1279 no . .
C10 H12 3.2572 no . .
C10 H14 3.3065 no . .
C10 H42 3.3599 no . .
C11 H13 3.3005 no . .
C11 H42 3.3256 no . .
C12 H14 3.2690 no . .
C13 H11 3.3001 no . .
C14 H12 3.2603 no . .
C15 H11 3.2781 no . .
C15 H13 3.2672 no . .
C16 H32 3.5379 no . .
C17 H16A 2.4054 no . .
C17 H16B 3.4574 no . .
C17 H24 3.4627 no . .
C17 H38 3.0213 no . .
C18 H16A 2.9925 no . .
C18 H20 2.6574 no . .
C18 H24 2.6258 no . .
C18 H38 3.3799 no . .
C19 H21 3.2773 no . .
C19 H23 3.2924 no . .
C20 H24 3.2643 no . .
C21 H23 3.2679 no . .
C21 H26A 2.6817 no . .
C21 H26B 2.8707 no . .
C22 H20 3.2847 no . .
C22 H24 3.2810 no . .
C22 H25A 3.2553 no . .
C22 H25B 2.6769 no . .
C22 H25C 2.7236 no . .
C22 H26A 2.6451 no . .
C22 H26B 2.7567 no . .
C22 H26C 3.2514 no . .
C23 H21 3.2667 no . .
C23 H25B 2.8533 no . .
C23 H25C 2.7758 no . .
C23 H44C 3.3378 no . .
C24 H20 3.2665 no . .
C24 H44C 3.3160 no . .
C25 H23 2.5411 no . .
C25 H26A 3.2187 no . .
C25 H26B 3.0044 no . .
C25 H26C 2.5239 no . .
C26 H21 2.4862 no . .
C26 H25A 2.5004 no . .
C26 H25B 3.0865 no . .
C26 H25C 3.1585 no . .
C27 H16B 3.0199 no . .
C27 H16C 2.7616 no . .
C27 H29 3.2391 no . .
C27 H31 3.2357 no . .
C28 H16B 3.3679 no . .
C28 H32 3.1745 no . .
C29 H31 3.1555 no . .
C29 H34A 3.4112 no . .
C29 H34C 2.8153 no . .
C29 H35B 3.1398 no . .
C29 H35C 2.6746 no . .
C30 H28 3.2370 no . .
C30 H32 3.2640 no . .
C30 H34A 2.6968 no . .
C30 H34B 3.3574 no . .
C30 H34C 2.6674 no . .
C30 H35A 3.3559 no . .
C30 H35B 2.6840 no . .
C30 H35C 2.6928 no . .
C30 H36A 2.6993 no . .
C30 H36B 3.3639 no . .
C30 H36C 2.7301 no . .
C31 H29 3.1575 no . .
C31 H34A 3.3703 no . .
C31 H36A 2.8492 no . .
C31 H36C 2.7715 no . .
C32 H16C 2.9130 no . .
C32 H28 3.1716 no . .
C33 H29 2.6345 no . .
C33 H31 2.7239 no . .
C34 H29 3.0063 no . .
C34 H35A 2.7072 no . .
C34 H35B 3.3586 no . .
C34 H35C 2.6608 no . .
C34 H36A 3.3316 no . .
C34 H36B 2.6703 no . .
C34 H36C 2.6286 no . .
C35 H29 2.6935 no . .
C35 H34A 3.3524 no . .
C35 H34B 2.6874 no . .
C35 H34C 2.6972 no . .
C35 H36A 2.6602 no . .
C35 H36B 2.5991 no . .
C35 H36C 3.3009 no . .
C36 H31 2.5407 no . .
C36 H34A 2.6719 no . .
C36 H34B 2.6628 no . .
C36 H34C 3.3178 no . .
C36 H35A 2.6064 no . .
C36 H35B 2.6716 no . .
C36 H35C 3.2932 no . .
C37 H11 2.7673 no . .
C37 H39 3.2633 no . .
C37 H41 3.2639 no . .
C38 H11 3.3832 no . .
C38 H24 3.5586 no . .
C38 H42 3.2309 no . .
C39 H24 3.2771 no . .
C39 H41 3.2267 no . .
C39 H44C 3.5135 no . .
C39 H45A 2.7775 no . .
C39 H45B 2.7980 no . .
C39 H46B 3.5586 no . .
C40 H24 3.2517 no . .
C40 H38 3.2785 no . .
C40 H42 3.2739 no . .
C40 H44A 2.6602 no . .
C40 H44B 3.3507 no . .
C40 H44C 2.6996 no . .
C40 H45A 2.7248 no . .
C40 H45B 2.7422 no . .
C40 H45C 3.3767 no . .
C40 H46A 2.6735 no . .
C40 H46B 2.7126 no . .
C40 H46C 3.3580 no . .
C41 H11 3.4144 no . .
C41 H24 3.4957 no . .
C41 H39 3.2272 no . .
C41 H44A 2.7186 no . .
C41 H44C 3.3205 no . .
C41 H46A 2.7266 no . .
C41 H46B 3.3198 no . .
C42 H11 2.7687 no . .
C42 H38 3.2302 no . .
C43 H39 2.7336 no . .
C43 H41 2.6643 no . .
C44 H24 3.4521 no . .
C44 H41 2.8831 no . .
C44 H45A 3.3390 no . .
C44 H45B 2.6515 no . .
C44 H45C 2.6716 no . .
C44 H46A 2.7104 no . .
C44 H46B 3.3705 no . .
C44 H46C 2.6986 no . .
C45 H39 2.5111 no . .
C45 H44A 3.3319 no . .
C45 H44B 2.6696 no . .
C45 H44C 2.6716 no . .
C45 H46A 3.3292 no . .
C45 H46B 2.6737 no . .
C45 H46C 2.6620 no . .
C46 H41 2.8565 no . .
C46 H44A 2.7161 no . .
C46 H44B 2.6957 no . .
C46 H44C 3.3693 no . .
C46 H45A 2.6782 no . .
C46 H45B 3.3350 no . .
C46 H45C 2.6421 no . .
H11 H12 2.3500 no . .
H11 H42 2.9140 no . .
H12 H13 2.3348 no . .
H13 H14 2.3592 no . .
H16B H28 3.4090 no . .
H16C H32 2.8684 no . .
H20 H21 2.3165 no . .
H21 H26A 2.2000 no . .
H21 H26B 2.3760 no . .
H21 H26C 3.4566 no . .
H23 H24 2.3196 no . .
H23 H25A 3.5126 no . .
H23 H25B 2.4440 no . .
H23 H25C 2.2519 no . .
H23 H44C 2.7457 no . .
H24 H44A 3.5584 no . .
H24 H44C 2.6917 no . .
H25A H26A 3.2958 no . .
H25A H26B 3.0119 no . .
H25A H26C 2.1548 no . .
H25B H26B 3.3387 no . .
H25B H26C 3.2116 no . .
H25C H26C 3.1701 no . .
H28 H29 2.3009 no . .
H29 H34A 3.5146 no . .
H29 H34C 2.4921 no . .
H29 H35A 3.5586 no . .
H29 H35B 3.0256 no . .
H29 H35C 2.1270 no . .
H31 H32 2.3188 no . .
H31 H34A 3.4459 no . .
H31 H36A 2.4162 no . .
H31 H36B 3.5056 no . .
H31 H36C 2.2217 no . .
H34A H35A 3.5923 no . .
H34A H35C 3.5620 no . .
H34A H36A 3.5605 no . .
H34A H36B 2.9787 no . .
H34A H36C 2.4513 no . .
H34B H35A 2.5210 no . .
H34B H35B 3.5962 no . .
H34B H35C 2.9270 no . .
H34B H36A 3.5732 no . .
H34B H36B 2.4864 no . .
H34B H36C 2.9040 no . .
H34C H35A 3.0101 no . .
H34C H35B 3.5818 no . .
H34C H35C 2.4818 no . .
H34C H36B 3.5542 no . .
H34C H36C 3.5272 no . .
H35A H36A 2.9166 no . .
H35A H36B 2.3758 no . .
H35A H36C 3.4973 no . .
H35B H36A 2.5117 no . .
H35B H36B 2.9240 no . .
H35B H36C 3.5754 no . .
H35C H36A 3.5610 no . .
H35C H36B 3.4830 no . .
H38 H39 2.3241 no . .
H39 H45A 2.2696 no . .
H39 H45B 2.2964 no . .
H39 H45C 3.4780 no . .
H41 H42 2.3226 no . .
H41 H44A 2.3117 no . .
H41 H44C 3.3514 no . .
H41 H46A 2.2807 no . .
H41 H46B 3.3077 no . .
H44A H45B 3.5485 no . .
H44A H45C 3.5628 no . .
H44A H46A 2.5384 no . .
H44A H46C 2.9926 no . .
H44B H45A 3.5730 no . .
H44B H45B 2.9311 no . .
H44B H45C 2.4849 no . .
H44B H46A 2.9797 no . .
H44B H46B 3.5898 no . .
H44B H46C 2.5039 no . .
H44C H45A 3.5651 no . .
H44C H45B 2.4655 no . .
H44C H45C 2.9636 no . .
H44C H46C 3.5888 no . .
H45A H46A 3.5707 no . .
H45A H46B 2.4992 no . .
H45A H46C 2.9638 no . .
H45B H46B 3.5783 no . .
H45B H46C 3.5525 no . .
H45C H46A 3.5378 no . .
H45C H46B 2.9279 no . .
H45C H46C 2.4480 no . .
Cl48 H16B 3.4129 no . .
Cl48 H25A 3.5167 no . 1_455
Cl48 H26B 2.9310 no . 3_766
Cl48 H28 3.3800 no . .
Cl48 H29 3.2160 no . .
Cl48 H34A 3.2740 no . 4_564
Cl49 H25A 2.9988 no . 1_455
Cl49 H25C 3.4909 no . 1_455
Cl49 H36B 2.9021 no . 1_554
Cl49 H36C 3.3719 no . 1_554
Cl49 H44B 3.2655 no . 4_464
Cl49 H46A 3.4184 no . 4_464
Cl49 H46C 3.0410 no . 4_464
Cl50 H14 2.9886 no . 4_564
Cl50 H25B 3.2906 no . 3_766
Cl50 H35A 3.1411 no . 3_666
Cl50 H45C 3.5341 no . 2_745
Cl51 H25A 3.5083 no . 1_455
Cl51 H25C 3.4456 no . 1_455
Cl51 H34A 2.8565 no . 4_564
Cl51 H34C 2.7759 no . 4_564
Cl52 H25A 3.4417 no . 1_455
Cl52 H35A 3.3364 no . 3_666
Cl52 H35B 3.5267 no . 3_666
Cl52 H36A 3.4418 no . 1_554
Cl52 H36A 3.3770 no . 3_666
Cl52 H36B 3.0152 no . 1_554
Cl52 H36B 3.1991 no . 3_666
Cl52 H46C 3.3035 no . 2_745
Cl52 H46C 3.2773 no . 4_464
Cl53 H14 3.5049 no . 4_564
Cl53 H16B 3.4398 no . .
Cl53 H21 3.5751 no . 3_766
Cl53 H25B 2.9735 no . 3_766
Cl53 H26B 2.9744 no . 3_766
O1 H16B 2.8291 no . 4_565
O1 H47A 2.2295 no . 4_565
O1 H47B 2.2225 no . 4_565
N2 H41 2.8942 no . 4_564
N2 H46A 3.0508 no . 4_564
C3 H16B 3.5549 no . 4_565
C3 H31 3.3761 no . 4_564
C3 H47A 3.2502 no . 4_565
C3 H47B 3.1889 no . 4_565
C4 H31 3.2815 no . 4_564
C4 H32 3.2503 no . 4_564
C4 H38 3.2880 no . 4_565
C5 H32 3.5085 no . 4_564
C5 H38 2.9817 no . 4_565
C6 H32 3.4789 no . 4_564
C6 H38 2.8488 no . 4_565
C7 H32 3.2124 no . 4_564
C7 H38 3.0405 no . 4_565
C7 H39 3.1723 no . 4_565
C8 H32 2.9303 no . 4_564
C8 H38 3.4314 no . 4_565
C8 H39 3.5477 no . 4_565
C9 H32 2.9328 no . 4_564
C9 H38 3.5443 no . 4_565
C10 H20 3.2294 no . 4_565
C11 H12 3.0714 no . 3_776
C11 H20 3.0883 no . 4_565
C11 H21 3.3873 no . 4_565
C12 H11 3.1181 no . 3_776
C12 H12 3.5500 no . 3_776
C12 H16A 3.5267 no . 2_756
C12 H16C 3.5590 no . 2_756
C12 H20 2.9868 no . 4_565
C12 H21 3.1415 no . 4_565
C13 H16A 3.3847 no . 2_756
C13 H20 3.0157 no . 4_565
C13 H45A 3.3451 no . 3_776
C13 H46B 3.1193 no . 3_776
C14 H20 3.1830 no . 4_565
C14 H46B 3.0963 no . 3_776
C15 H20 3.2885 no . 4_565
C16 H12 3.5310 no . 2_746
C16 H21 2.8598 no . 3_766
C16 H26B 3.3380 no . 3_766
C16 H38 3.5259 no . 4_565
C17 H13 3.3188 no . 2_746
C17 H39 2.9747 no . 4_565
C18 H13 3.1169 no . 2_746
C18 H39 3.2602 no . 4_565
C18 H45A 3.2160 no . 4_565
C19 H13 3.5345 no . 2_746
C19 H42 2.9822 no . 4_564
C19 H45A 3.1333 no . 4_565
C20 H11 3.5848 no . 4_564
C20 H14 3.3381 no . 2_746
C20 H42 3.1952 no . 4_564
C21 H11 3.4684 no . 4_564
C21 H16A 3.4858 no . 3_766
C21 H16B 3.5383 no . 3_766
C21 H16C 3.3782 no . 3_766
C21 H42 3.2467 no . 4_564
C22 H41 2.9523 no . 4_564
C22 H42 3.1142 no . 4_564
C23 H35A 3.5766 no . 1_655
C23 H41 3.0708 no . 4_564
C23 H42 2.9106 no . 4_564
C24 H42 2.8230 no . 4_564
C24 H45A 3.0341 no . 4_565
C24 H45B 3.4031 no . 4_565
C24 H45C 3.3811 no . 4_565
C25 H35B 3.5567 no . 1_655
C25 H35C 3.3561 no . 1_655
C25 H41 3.2320 no . 4_564
C25 H46A 3.1392 no . 4_564
C26 H16C 3.3986 no . 3_766
C26 H35B 3.4239 no . 3_766
C26 H36A 3.5888 no . 3_766
C26 H46A 3.0740 no . 4_564
C28 H31 3.4007 no . 4_564
C28 H34A 3.1329 no . 4_564
C28 H36C 3.1743 no . 4_564
C29 H34A 3.0651 no . 4_564
C29 H36C 3.5149 no . 4_564
C30 H26B 3.4730 no . 3_766
C30 H26C 3.3603 no . 3_766
C30 H28 3.3387 no . 4_565
C31 H26B 3.3770 no . 3_766
C31 H26C 3.3109 no . 3_766
C31 H28 2.8882 no . 4_565
C32 H26B 3.5040 no . 3_766
C33 H28 3.5683 no . 4_565
C34 H28 3.3934 no . 4_565
C34 H29 3.2774 no . 4_565
C34 H44A 3.4351 no . 1_455
C34 H44B 3.5133 no . 4_465
C35 H23 3.3841 no . 1_455
C35 H25B 2.9122 no . 1_455
C35 H26C 3.5178 no . 3_766
C36 H26C 3.5046 no . 3_766
C36 H28 3.4345 no . 4_565
C36 H47A 3.5054 no . 1_556
C36 H47B 3.5814 no . 1_556
C38 H32 3.5944 no . 4_564
C39 H13 3.0260 no . 3_776
C40 H13 3.4971 no . 3_776
C42 H45B 3.5630 no . 4_565
C44 H34B 3.4244 no . 4_664
C44 H34C 3.1366 no . 1_655
C45 H13 3.5458 no . 3_776
C45 H24 3.1173 no . 4_564
C45 H34B 3.4958 no . 4_664
C46 H26C 3.4886 no . 4_565
C47 H36C 3.5844 no . 1_554
H11 C12 3.1181 no . 3_776
H11 C20 3.5848 no . 4_565
H11 C21 3.4684 no . 4_565
H11 H11 3.5151 no . 3_776
H11 H12 2.5258 no . 3_776
H11 H20 3.5859 no . 4_565
H11 H21 3.3746 no . 4_565
H12 C11 3.0714 no . 3_776
H12 C12 3.5500 no . 3_776
H12 C16 3.5310 no . 2_756
H12 H11 2.5258 no . 3_776
H12 H12 3.3836 no . 3_776
H12 H16A 3.2495 no . 2_756
H12 H16C 2.9231 no . 2_756
H12 H20 3.4658 no . 4_565
H12 H21 2.9728 no . 4_565
H13 C17 3.3188 no . 2_756
H13 C18 3.1169 no . 2_756
H13 C19 3.5345 no . 2_756
H13 C39 3.0260 no . 3_776
H13 C40 3.4971 no . 3_776
H13 C45 3.5458 no . 3_776
H13 H16A 2.9587 no . 2_756
H13 H20 3.4693 no . 4_565
H13 H39 2.7690 no . 3_776
H13 H45A 2.6668 no . 3_776
H13 H46B 3.0885 no . 3_776
H14 Cl50 2.9886 no . 4_565
H14 Cl53 3.5049 no . 4_565
H14 C20 3.3381 no . 2_756
H14 H20 3.3090 no . 2_756
H14 H45A 3.2308 no . 3_776
H14 H46B 3.0345 no . 3_776
H14 H47A 3.4981 no . 4_565
H14 H47B 3.2183 no . 4_565
H16A C12 3.5267 no . 2_746
H16A C13 3.3847 no . 2_746
H16A C21 3.4858 no . 3_766
H16A H12 3.2495 no . 2_746
H16A H13 2.9587 no . 2_746
H16A H20 3.2576 no . 3_766
H16A H21 2.7911 no . 3_766
H16B Cl48 3.4129 no . .
H16B Cl53 3.4398 no . .
H16B O1 2.8291 no . 4_564
H16B C3 3.5549 no . 4_564
H16B C21 3.5383 no . 3_766
H16B H21 2.8543 no . 3_766
H16B H26B 2.9778 no . 3_766
H16C C12 3.5590 no . 2_746
H16C C21 3.3782 no . 3_766
H16C C26 3.3986 no . 3_766
H16C H12 2.9231 no . 2_746
H16C H21 2.4587 no . 3_766
H16C H26A 3.0968 no . 3_766
H16C H26B 2.8020 no . 3_766
H16C H38 3.2977 no . 4_565
H20 C10 3.2294 no . 4_564
H20 C11 3.0883 no . 4_564
H20 C12 2.9868 no . 4_564
H20 C13 3.0157 no . 4_564
H20 C14 3.1830 no . 4_564
H20 C15 3.2885 no . 4_564
H20 H11 3.5859 no . 4_564
H20 H12 3.4658 no . 4_564
H20 H13 3.4693 no . 4_564
H20 H14 3.3090 no . 2_746
H20 H16A 3.2576 no . 3_766
H21 Cl53 3.5751 no . 3_766
H21 C11 3.3873 no . 4_564
H21 C12 3.1415 no . 4_564
H21 C16 2.8598 no . 3_766
H21 H11 3.3746 no . 4_564
H21 H12 2.9728 no . 4_564
H21 H16A 2.7911 no . 3_766
H21 H16B 2.8543 no . 3_766
H21 H16C 2.4587 no . 3_766
H23 C35 3.3841 no . 1_655
H23 H35A 3.0446 no . 1_655
H23 H35C 2.8613 no . 1_655
H23 H41 3.0846 no . 4_564
H23 H42 3.4021 no . 4_564
H24 C45 3.1173 no . 4_565
H24 H42 3.2559 no . 4_564
H24 H45A 2.9041 no . 4_565
H24 H45B 2.8196 no . 4_565
H24 H45C 3.1039 no . 4_565
H25A Cl48 3.5167 no . 1_655
H25A Cl49 2.9988 no . 1_655
H25A Cl51 3.5083 no . 1_655
H25A Cl52 3.4417 no . 1_655
H25A H25B 3.5624 no . 3_866
H25A H35B 2.8302 no . 3_766
H25A H46A 2.9803 no . 4_564
H25B Cl50 3.2906 no . 3_766
H25B Cl53 2.9735 no . 3_766
H25B C35 2.9122 no . 1_655
H25B H25A 3.5624 no . 3_866
H25B H35A 2.9043 no . 1_655
H25B H35B 2.6602 no . 1_655
H25B H35C 2.6796 no . 1_655
H25C Cl49 3.4909 no . 1_655
H25C Cl51 3.4456 no . 1_655
H25C H35C 3.1535 no . 1_655
H25C H41 2.6711 no . 4_564
H25C H44A 2.9776 no . 4_564
H25C H46A 2.8980 no . 4_564
H26A H16C 3.0968 no . 3_766
H26A H41 3.4648 no . 4_564
H26A H46A 2.9826 no . 4_564
H26A H46B 3.4767 no . 4_564
H26B Cl48 2.9310 no . 3_766
H26B Cl53 2.9744 no . 3_766
H26B C16 3.3380 no . 3_766
H26B C30 3.4730 no . 3_766
H26B C31 3.3770 no . 3_766
H26B C32 3.5040 no . 3_766
H26B H16B 2.9778 no . 3_766
H26B H16C 2.8020 no . 3_766
H26B H35B 3.3782 no . 3_766
H26C C30 3.3603 no . 3_766
H26C C31 3.3109 no . 3_766
H26C C35 3.5178 no . 3_766
H26C C36 3.5046 no . 3_766
H26C C46 3.4886 no . 4_564
H26C H31 3.3102 no . 3_766
H26C H35B 2.6890 no . 3_766
H26C H36A 2.6671 no . 3_766
H26C H46A 2.7382 no . 4_564
H26C H46B 3.5288 no . 4_564
H28 Cl48 3.3800 no . .
H28 C30 3.3387 no . 4_564
H28 C31 2.8882 no . 4_564
H28 C33 3.5683 no . 4_564
H28 C34 3.3934 no . 4_564
H28 C36 3.4345 no . 4_564
H28 H31 2.5775 no . 4_564
H28 H34A 2.5506 no . 4_564
H28 H36C 2.5997 no . 4_564
H29 Cl48 3.2160 no . .
H29 C34 3.2774 no . 4_564
H29 H34A 2.4005 no . 4_564
H29 H34B 3.3803 no . 4_564
H29 H36C 3.2429 no . 4_564
H31 C3 3.3761 no . 4_565
H31 C4 3.2815 no . 4_565
H31 C28 3.4007 no . 4_565
H31 H26C 3.3102 no . 3_766
H31 H28 2.5775 no . 4_565
H32 C4 3.2503 no . 4_565
H32 C5 3.5085 no . 4_565
H32 C6 3.4789 no . 4_565
H32 C7 3.2124 no . 4_565
H32 C8 2.9303 no . 4_565
H32 C9 2.9328 no . 4_565
H32 C38 3.5944 no . 4_565
H32 H38 2.9647 no . 4_565
H34A Cl48 3.2740 no . 4_565
H34A Cl51 2.8565 no . 4_565
H34A C28 3.1329 no . 4_565
H34A C29 3.0651 no . 4_565
H34A H28 2.5506 no . 4_565
H34A H29 2.4005 no . 4_565
H34B C44 3.4244 no . 4_465
H34B C45 3.4958 no . 4_465
H34B H29 3.3803 no . 4_565
H34B H44A 3.2692 no . 1_455
H34B H44B 2.6814 no . 4_465
H34B H44C 3.4012 no . 4_465
H34B H45B 3.4466 no . 4_465
H34B H45C 2.7846 no . 4_465
H34C Cl51 2.7759 no . 4_565
H34C C44 3.1366 no . 1_455
H34C H44A 2.7482 no . 1_455
H34C H44B 2.9556 no . 1_455
H34C H44C 3.1898 no . 1_455
H35A Cl50 3.1411 no . 3_666
H35A Cl52 3.3364 no . 3_666
H35A C23 3.5766 no . 1_455
H35A H23 3.0446 no . 1_455
H35A H25B 2.9043 no . 1_455
H35A H45C 2.8355 no . 4_465
H35B Cl52 3.5267 no . 3_666
H35B C25 3.5567 no . 1_455
H35B C26 3.4239 no . 3_766
H35B H25A 2.8302 no . 3_766
H35B H25B 2.6602 no . 1_455
H35B H26B 3.3782 no . 3_766
H35B H26C 2.6890 no . 3_766
H35C C25 3.3561 no . 1_455
H35C H23 2.8613 no . 1_455
H35C H25B 2.6796 no . 1_455
H35C H25C 3.1535 no . 1_455
H35C H44C 3.4774 no . 1_455
H36A Cl52 3.4418 no . 1_556
H36A Cl52 3.3770 no . 3_666
H36A C26 3.5888 no . 3_766
H36A H26C 2.6671 no . 3_766
H36A H47A 3.5631 no . 1_556
H36A H47B 3.5508 no . 1_556
H36B Cl49 2.9021 no . 1_556
H36B Cl52 3.0152 no . 1_556
H36B Cl52 3.1991 no . 3_666
H36B H44B 2.9368 no . 4_465
H36B H45C 3.3967 no . 4_465
H36B H46C 3.2144 no . 4_465
H36B H47A 3.5165 no . 1_556
H36C Cl49 3.3719 no . 1_556
H36C C28 3.1743 no . 4_565
H36C C29 3.5149 no . 4_565
H36C C47 3.5844 no . 1_556
H36C H28 2.5997 no . 4_565
H36C H29 3.2429 no . 4_565
H36C H47A 2.9071 no . 1_556
H36C H47B 3.0297 no . 1_556
H38 C4 3.2880 no . 4_564
H38 C5 2.9817 no . 4_564
H38 C6 2.8488 no . 4_564
H38 C7 3.0405 no . 4_564
H38 C8 3.4314 no . 4_564
H38 C9 3.5443 no . 4_564
H38 C16 3.5259 no . 4_564
H38 H16C 3.2977 no . 4_564
H38 H32 2.9647 no . 4_564
H39 C7 3.1723 no . 4_564
H39 C8 3.5477 no . 4_564
H39 C17 2.9747 no . 4_564
H39 C18 3.2602 no . 4_564
H39 H13 2.7690 no . 3_776
H39 H42 3.3112 no . 4_564
H41 N2 2.8942 no . 4_565
H41 C22 2.9523 no . 4_565
H41 C23 3.0708 no . 4_565
H41 C25 3.2320 no . 4_565
H41 H23 3.0846 no . 4_565
H41 H25C 2.6711 no . 4_565
H41 H26A 3.4648 no . 4_565
H42 C19 2.9822 no . 4_565
H42 C20 3.1952 no . 4_565
H42 C21 3.2467 no . 4_565
H42 C22 3.1142 no . 4_565
H42 C23 2.9106 no . 4_565
H42 C24 2.8230 no . 4_565
H42 H23 3.4021 no . 4_565
H42 H24 3.2559 no . 4_565
H42 H39 3.3112 no . 4_565
H42 H45B 3.4810 no . 4_565
H44A C34 3.4351 no . 1_655
H44A H25C 2.9776 no . 4_565
H44A H34B 3.2692 no . 1_655
H44A H34C 2.7482 no . 1_655
H44B Cl49 3.2655 no . 4_665
H44B C34 3.5133 no . 4_664
H44B H34B 2.6814 no . 4_664
H44B H34C 2.9556 no . 1_655
H44B H36B 2.9368 no . 4_664
H44C H34B 3.4012 no . 4_664
H44C H34C 3.1898 no . 1_655
H44C H35C 3.4774 no . 1_655
H45A C13 3.3451 no . 3_776
H45A C18 3.2160 no . 4_564
H45A C19 3.1333 no . 4_564
H45A C24 3.0341 no . 4_564
H45A H13 2.6668 no . 3_776
H45A H14 3.2308 no . 3_776
H45A H24 2.9041 no . 4_564
H45B C24 3.4031 no . 4_564
H45B C42 3.5630 no . 4_564
H45B H24 2.8196 no . 4_564
H45B H34B 3.4466 no . 4_664
H45B H42 3.4810 no . 4_564
H45C Cl50 3.5341 no . 2_755
H45C C24 3.3811 no . 4_564
H45C H24 3.1039 no . 4_564
H45C H34B 2.7846 no . 4_664
H45C H35A 2.8355 no . 4_664
H45C H36B 3.3967 no . 4_664
H46A Cl49 3.4184 no . 4_665
H46A N2 3.0508 no . 4_565
H46A C25 3.1392 no . 4_565
H46A C26 3.0740 no . 4_565
H46A H25A 2.9803 no . 4_565
H46A H25C 2.8980 no . 4_565
H46A H26A 2.9826 no . 4_565
H46A H26C 2.7382 no . 4_565
H46B C13 3.1193 no . 3_776
H46B C14 3.0963 no . 3_776
H46B H13 3.0885 no . 3_776
H46B H14 3.0345 no . 3_776
H46B H26A 3.4767 no . 4_565
H46B H26C 3.5288 no . 4_565
H46C Cl49 3.0410 no . 4_665
H46C Cl52 3.3035 no . 2_755
H46C Cl52 3.2773 no . 4_665
H46C H36B 3.2144 no . 4_664
H47A O1 2.2295 no . 4_564
H47A C3 3.2502 no . 4_564
H47A C36 3.5054 no . 1_554
H47A H14 3.4981 no . 4_564
H47A H36A 3.5631 no . 1_554
H47A H36B 3.5165 no . 1_554
H47A H36C 2.9071 no . 1_554
H47B O1 2.2225 no . 4_564
H47B C3 3.1889 no . 4_564
H47B C36 3.5814 no . 1_554
H47B H14 3.2183 no . 4_564
H47B H36A 3.5508 no . 1_554
H47B H36C 3.0297 no . 1_554

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_sk047Mo
_database_code_depnum_ccdc_archive 'CCDC 1920271'
loop_
_audit_author_name
_audit_author_address
'Shin-ichiro Kato'
;The University of Shiga Prefecture
Japan
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H43 N3'
_chemical_formula_weight         625.82

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'

_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                   11.6137(17)
_cell_length_b                   12.3195(16)
_cell_length_c                   14.2724(13)
_cell_angle_alpha                64.628(11)
_cell_angle_beta                 72.187(13)
_cell_angle_gamma                82.043(15)
_cell_volume                     1756.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4036
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57446
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_av_R_equivalents  0.1343
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.037
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8043
_reflns_number_gt                4805
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0856P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8043
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1551
_refine_ls_wR_factor_gt          0.1366
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.17149(17) 0.63722(16) 0.48919(13) 0.0280(4) Uani 1 1 d . . . . .
N1 N -0.01712(18) 0.53608(16) 0.27298(14) 0.0483(5) Uani 1 1 d . . . . .
C2 C -0.27511(17) 0.62727(16) 0.58513(14) 0.0298(4) Uani 1 1 d . . . . .
C3 C -0.39159(18) 0.58398(17) 0.61749(15) 0.0341(4) Uani 1 1 d . . . . .
H3 H -0.4195 0.5631 0.5714 0.041 Uiso 1 1 calc R U . . .
C4 C -0.46700(18) 0.57167(17) 0.71863(15) 0.0363(5) Uani 1 1 d . . . . .
H4 H -0.5465 0.5415 0.7419 0.044 Uiso 1 1 calc R U . . .
C5 C -0.42616(18) 0.60337(18) 0.78557(15) 0.0374(5) Uani 1 1 d . . . . .
H5 H -0.4777 0.5933 0.8547 0.045 Uiso 1 1 calc R U . . .
C6 C -0.31123(18) 0.64947(17) 0.75265(14) 0.0336(4) Uani 1 1 d . . . . .
H6 H -0.2843 0.6712 0.7987 0.040 Uiso 1 1 calc R U . . .
C7 C -0.23560(17) 0.66358(16) 0.65138(14) 0.0290(4) Uani 1 1 d . . . . .
C8 C -0.11036(17) 0.70793(16) 0.59519(13) 0.0279(4) Uani 1 1 d . . . . .
C9 C -0.03582(17) 0.75804(16) 0.62589(13) 0.0292(4) Uani 1 1 d . . . . .
C10 C 0.08274(17) 0.79052(16) 0.55935(14) 0.0295(4) Uani 1 1 d . . . . .
C11 C 0.12261(17) 0.77740(17) 0.46086(14) 0.0295(4) Uani 1 1 d . . . . .
C12 C 0.04407(16) 0.73331(16) 0.42653(13) 0.0274(4) Uani 1 1 d . . . . .
C13 C -0.07179(16) 0.69405(15) 0.49671(13) 0.0271(4) Uani 1 1 d . . . . .
C14 C -0.17404(18) 0.58739(17) 0.42026(15) 0.0345(4) Uani 1 1 d . . . . .
C15 C -0.0768(2) 0.56722(18) 0.33736(16) 0.0377(5) Uani 1 1 d . . . . .
C16 C -0.2803(2) 0.5344(2) 0.42664(18) 0.0476(6) Uani 1 1 d . . . . .
N2 N -0.3599(2) 0.4923(2) 0.42289(19) 0.0736(7) Uani 1 1 d . . . . .
C17 C 0.24917(18) 0.8168(2) 0.38920(15) 0.0369(5) Uani 1 1 d . . . . .
H17 H 0.2757 0.8789 0.4035 0.055 Uiso 1 1 calc R U . . .
H17A H 0.2491 0.8492 0.3134 0.055 Uiso 1 1 calc R U . . .
H17B H 0.3045 0.7477 0.4044 0.055 Uiso 1 1 calc R U . . .
C18 C 0.16573(17) 0.84435(17) 0.59035(14) 0.0307(4) Uani 1 1 d . . . . .
C19 C 0.26884(18) 0.78406(19) 0.61757(15) 0.0370(5) Uani 1 1 d . . . . .
H19 H 0.2839 0.7046 0.6216 0.044 Uiso 1 1 calc R U . . .
C20 C 0.35046(18) 0.83624(19) 0.63909(15) 0.0363(5) Uani 1 1 d . . . . .
H20 H 0.4201 0.7921 0.6572 0.044 Uiso 1 1 calc R U . . .
C21 C 0.33190(16) 0.95343(18) 0.63458(13) 0.0310(4) Uani 1 1 d . . . . .
C22 C 0.22888(16) 1.01454(17) 0.60584(13) 0.0291(4) Uani 1 1 d . . . . .
H22 H 0.2145 1.0947 0.6000 0.035 Uiso 1 1 calc R U . . .
C23 C 0.14703(16) 0.96090(17) 0.58564(13) 0.0284(4) Uani 1 1 d . . . . .
H23 H 0.0768 1.0044 0.5683 0.034 Uiso 1 1 calc R U . . .
N3 N 0.41097(15) 1.00435(16) 0.66046(13) 0.0381(4) Uani 1 1 d . . . . .
C24 C 0.3991(2) 1.1307(2) 0.63869(18) 0.0460(5) Uani 1 1 d . . . . .
H24 H 0.4135 1.1784 0.5609 0.069 Uiso 1 1 calc R U . . .
H24A H 0.4585 1.1521 0.6640 0.069 Uiso 1 1 calc R U . . .
H24B H 0.3174 1.1473 0.6764 0.069 Uiso 1 1 calc R U . . .
C25 C 0.52839(18) 0.9503(2) 0.66812(17) 0.0433(5) Uani 1 1 d . . . . .
H25 H 0.5192 0.8637 0.7124 0.065 Uiso 1 1 calc R U . . .
H25A H 0.5647 0.9866 0.7014 0.065 Uiso 1 1 calc R U . . .
H25B H 0.5808 0.9639 0.5958 0.065 Uiso 1 1 calc R U . . .
C26 C 0.08384(16) 0.74057(16) 0.31383(13) 0.0283(4) Uani 1 1 d . . . . .
C27 C 0.18302(18) 0.67412(18) 0.28088(15) 0.0346(5) Uani 1 1 d . . . . .
H27 H 0.2257 0.6223 0.3310 0.042 Uiso 1 1 calc R U . . .
C28 C 0.21962(18) 0.68305(18) 0.17598(15) 0.0334(4) Uani 1 1 d . . . . .
H28 H 0.2863 0.6359 0.1558 0.040 Uiso 1 1 calc R U . . .
C29 C 0.16115(16) 0.75946(16) 0.09915(13) 0.0274(4) Uani 1 1 d . . . . .
C30 C 0.06675(16) 0.82966(16) 0.13122(13) 0.0281(4) Uani 1 1 d . . . . .
H30 H 0.0273 0.8852 0.0800 0.034 Uiso 1 1 calc R U . . .
C31 C 0.02854(16) 0.82034(16) 0.23730(13) 0.0271(4) Uani 1 1 d . . . . .
H31 H -0.0363 0.8695 0.2569 0.033 Uiso 1 1 calc R U . . .
C32 C 0.19940(17) 0.75981(18) -0.01450(14) 0.0320(4) Uani 1 1 d . . . . .
C33 C 0.33478(19) 0.7846(2) -0.06564(16) 0.0436(5) Uani 1 1 d . . . . .
H33 H 0.3804 0.7228 -0.0199 0.065 Uiso 1 1 calc R U . . .
H33A H 0.3523 0.8638 -0.0726 0.065 Uiso 1 1 calc R U . . .
H33B H 0.3585 0.7832 -0.1372 0.065 Uiso 1 1 calc R U . . .
C34 C 0.1733(2) 0.6352(2) -0.00314(17) 0.0447(5) Uani 1 1 d . . . . .
H34 H 0.1960 0.6340 -0.0747 0.067 Uiso 1 1 calc R U . . .
H34A H 0.0869 0.6180 0.0309 0.067 Uiso 1 1 calc R U . . .
H34B H 0.2204 0.5742 0.0416 0.067 Uiso 1 1 calc R U . . .
C35 C 0.13052(19) 0.85409(19) -0.08983(14) 0.0375(5) Uani 1 1 d . . . . .
H35 H 0.1482 0.9344 -0.0996 0.056 Uiso 1 1 calc R U . . .
H35A H 0.0435 0.8393 -0.0582 0.056 Uiso 1 1 calc R U . . .
H35B H 0.1558 0.8489 -0.1599 0.056 Uiso 1 1 calc R U . . .
C36 C -0.08407(17) 0.77401(17) 0.72970(14) 0.0301(4) Uani 1 1 d . . . . .
C37 C -0.1576(2) 0.87145(18) 0.73341(15) 0.0399(5) Uani 1 1 d . . . . .
H37 H -0.1664 0.9350 0.6681 0.048 Uiso 1 1 calc R U . . .
C38 C -0.2188(2) 0.87767(19) 0.83141(16) 0.0418(5) Uani 1 1 d . . . . .
H38 H -0.2683 0.9458 0.8317 0.050 Uiso 1 1 calc R U . . .
C39 C -0.20923(18) 0.78645(19) 0.92895(15) 0.0353(5) Uani 1 1 d . . . . .
C40 C -0.13077(19) 0.69173(19) 0.92372(15) 0.0366(5) Uani 1 1 d . . . . .
H40 H -0.1193 0.6296 0.9887 0.044 Uiso 1 1 calc R U . . .
C41 C -0.06888(18) 0.68546(18) 0.82637(14) 0.0327(4) Uani 1 1 d . . . . .
H41 H -0.0154 0.6199 0.8257 0.039 Uiso 1 1 calc R U . . .
C42 C -0.28541(19) 0.7888(2) 1.03738(15) 0.0418(5) Uani 1 1 d . . . . .
C43 C -0.3684(7) 0.6858(7) 1.0971(6) 0.060(2) Uani 0.382(5) 1 d . . P A 1
H43 H -0.3214 0.6108 1.1134 0.090 Uiso 0.382(5) 1 calc R U P A 1
H43A H -0.4200 0.6886 1.0531 0.090 Uiso 0.382(5) 1 calc R U P A 1
H43B H -0.4190 0.6896 1.1646 0.090 Uiso 0.382(5) 1 calc R U P A 1
C44 C -0.3801(6) 0.9090(6) 1.0152(5) 0.056(2) Uani 0.382(5) 1 d . . P A 1
H44 H -0.4323 0.9069 1.0844 0.085 Uiso 0.382(5) 1 calc R U P A 1
H44A H -0.4300 0.9067 0.9718 0.085 Uiso 0.382(5) 1 calc R U P A 1
H44B H -0.3327 0.9830 0.9765 0.085 Uiso 0.382(5) 1 calc R U P A 1
C45 C -0.2101(6) 0.8103(8) 1.0916(5) 0.060(2) Uani 0.382(5) 1 d . . P A 1
H45 H -0.2612 0.8196 1.1565 0.090 Uiso 0.382(5) 1 calc R U P A 1
H45A H -0.1635 0.8837 1.0431 0.090 Uiso 0.382(5) 1 calc R U P A 1
H45B H -0.1546 0.7422 1.1118 0.090 Uiso 0.382(5) 1 calc R U P A 1
C46 C -0.4132(4) 0.7611(6) 1.0558(4) 0.0597(13) Uani 0.618(5) 1 d . . P A 2
H46 H -0.4615 0.7592 1.1261 0.090 Uiso 0.618(5) 1 calc R U P A 2
H46A H -0.4168 0.6827 1.0546 0.090 Uiso 0.618(5) 1 calc R U P A 2
H46B H -0.4454 0.8232 0.9988 0.090 Uiso 0.618(5) 1 calc R U P A 2
C47 C -0.2698(4) 0.9052(4) 1.0412(3) 0.0519(12) Uani 0.618(5) 1 d . . P A 2
H47 H -0.2973 0.9716 0.9834 0.078 Uiso 0.618(5) 1 calc R U P A 2
H47A H -0.1843 0.9159 1.0314 0.078 Uiso 0.618(5) 1 calc R U P A 2
H47B H -0.3177 0.9044 1.1111 0.078 Uiso 0.618(5) 1 calc R U P A 2
C48 C -0.2409(4) 0.6857(4) 1.1363(2) 0.0495(11) Uani 0.618(5) 1 d . . P A 2
H48 H -0.2864 0.6927 1.2037 0.074 Uiso 0.618(5) 1 calc R U P A 2
H48A H -0.1544 0.6951 1.1240 0.074 Uiso 0.618(5) 1 calc R U P A 2
H48B H -0.2549 0.6065 1.1412 0.074 Uiso 0.618(5) 1 calc R U P A 2


_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 C14 1.373(3) . ?
C1 C13 1.486(3) . ?
C1 C2 1.492(3) . ?
N1 C15 1.145(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.410(3) . ?
C3 C4 1.396(3) . ?
C4 C5 1.392(3) . ?
C5 C6 1.387(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.479(3) . ?
C8 C9 1.391(3) . ?
C8 C13 1.416(2) . ?
C9 C10 1.409(3) . ?
C9 C36 1.503(2) . ?
C10 C11 1.411(2) . ?
C10 C18 1.501(3) . ?
C11 C12 1.416(3) . ?
C11 C17 1.515(3) . ?
C12 C13 1.410(3) . ?
C12 C26 1.497(2) . ?
C14 C16 1.436(3) . ?
C14 C15 1.447(3) . ?
C16 N2 1.146(3) . ?
C18 C19 1.388(3) . ?
C18 C23 1.398(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.406(3) . ?
C21 N3 1.392(2) . ?
C21 C22 1.397(3) . ?
C22 C23 1.389(3) . ?
N3 C25 1.446(3) . ?
N3 C24 1.446(3) . ?
C26 C31 1.381(3) . ?
C26 C27 1.398(3) . ?
C27 C28 1.385(3) . ?
C28 C29 1.394(3) . ?
C29 C30 1.389(3) . ?
C29 C32 1.543(2) . ?
C30 C31 1.399(2) . ?
C32 C33 1.529(3) . ?
C32 C35 1.531(3) . ?
C32 C34 1.536(3) . ?
C36 C37 1.384(3) . ?
C36 C41 1.389(3) . ?
C37 C38 1.391(3) . ?
C38 C39 1.390(3) . ?
C39 C40 1.392(3) . ?
C39 C42 1.540(3) . ?
C40 C41 1.385(3) . ?
C42 C45 1.444(7) . ?
C42 C43 1.475(7) . ?
C42 C46 1.487(4) . ?
C42 C47 1.496(4) . ?
C42 C48 1.613(4) . ?
C42 C44 1.692(7) . ?

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
C14 C1 C13 131.19(17) . . ?
C14 C1 C2 122.20(17) . . ?
C13 C1 C2 106.19(14) . . ?
C3 C2 C7 120.45(17) . . ?
C3 C2 C1 131.08(17) . . ?
C7 C2 C1 108.34(16) . . ?
C2 C3 C4 119.10(18) . . ?
C5 C4 C3 120.28(19) . . ?
C6 C5 C4 120.89(18) . . ?
C5 C6 C7 119.40(18) . . ?
C6 C7 C2 119.78(18) . . ?
C6 C7 C8 131.90(17) . . ?
C2 C7 C8 108.27(15) . . ?
C9 C8 C13 121.60(17) . . ?
C9 C8 C7 129.47(16) . . ?
C13 C8 C7 108.91(16) . . ?
C8 C9 C10 118.85(16) . . ?
C8 C9 C36 118.81(16) . . ?
C10 C9 C36 122.34(17) . . ?
C9 C10 C11 120.22(17) . . ?
C9 C10 C18 120.21(16) . . ?
C11 C10 C18 119.51(16) . . ?
C10 C11 C12 120.80(17) . . ?
C10 C11 C17 119.09(17) . . ?
C12 C11 C17 120.04(16) . . ?
C13 C12 C11 118.48(15) . . ?
C13 C12 C26 122.94(16) . . ?
C11 C12 C26 118.36(16) . . ?
C12 C13 C8 119.80(16) . . ?
C12 C13 C1 132.24(16) . . ?
C8 C13 C1 107.96(15) . . ?
C1 C14 C16 123.12(18) . . ?
C1 C14 C15 129.92(18) . . ?
C16 C14 C15 106.77(16) . . ?
N1 C15 C14 165.7(2) . . ?
N2 C16 C14 173.9(2) . . ?
C19 C18 C23 117.05(17) . . ?
C19 C18 C10 121.55(17) . . ?
C23 C18 C10 121.25(17) . . ?
C20 C19 C18 122.02(19) . . ?
C19 C20 C21 121.12(18) . . ?
N3 C21 C22 121.88(18) . . ?
N3 C21 C20 121.31(17) . . ?
C22 C21 C20 116.79(17) . . ?
C23 C22 C21 121.59(18) . . ?
C22 C23 C18 121.42(17) . . ?
C21 N3 C25 120.34(18) . . ?
C21 N3 C24 119.19(17) . . ?
C25 N3 C24 116.21(17) . . ?
C31 C26 C27 118.07(16) . . ?
C31 C26 C12 120.39(16) . . ?
C27 C26 C12 121.37(16) . . ?
C28 C27 C26 120.66(17) . . ?
C27 C28 C29 121.71(17) . . ?
C30 C29 C28 117.14(15) . . ?
C30 C29 C32 123.00(16) . . ?
C28 C29 C32 119.82(16) . . ?
C29 C30 C31 121.44(17) . . ?
C26 C31 C30 120.83(17) . . ?
C33 C32 C35 108.47(16) . . ?
C33 C32 C34 108.99(17) . . ?
C35 C32 C34 108.48(16) . . ?
C33 C32 C29 110.08(15) . . ?
C35 C32 C29 112.55(15) . . ?
C34 C32 C29 108.21(15) . . ?
C37 C36 C41 117.96(17) . . ?
C37 C36 C9 120.22(16) . . ?
C41 C36 C9 121.37(17) . . ?
C36 C37 C38 120.94(19) . . ?
C39 C38 C37 121.5(2) . . ?
C38 C39 C40 116.87(17) . . ?
C38 C39 C42 121.2(2) . . ?
C40 C39 C42 121.89(18) . . ?
C41 C40 C39 121.83(18) . . ?
C40 C41 C36 120.75(19) . . ?
C45 C42 C43 119.0(5) . . ?
C46 C42 C47 113.9(3) . . ?
C45 C42 C39 110.8(3) . . ?
C43 C42 C39 109.8(3) . . ?
C46 C42 C39 109.1(2) . . ?
C47 C42 C39 110.7(2) . . ?
C46 C42 C48 106.3(3) . . ?
C47 C42 C48 105.8(3) . . ?
C39 C42 C48 110.9(2) . . ?
C45 C42 C44 103.4(4) . . ?
C43 C42 C44 103.3(5) . . ?
C39 C42 C44 109.8(2) . . ?

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
C14 C1 C2 C3 -8.4(3) . . . . ?
C13 C1 C2 C3 178.31(19) . . . . ?
C14 C1 C2 C7 167.41(17) . . . . ?
C13 C1 C2 C7 -5.92(19) . . . . ?
C7 C2 C3 C4 -3.0(3) . . . . ?
C1 C2 C3 C4 172.39(18) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C6 C7 C2 -2.1(3) . . . . ?
C5 C6 C7 C8 -179.13(19) . . . . ?
C3 C2 C7 C6 3.8(3) . . . . ?
C1 C2 C7 C6 -172.55(16) . . . . ?
C3 C2 C7 C8 -178.55(16) . . . . ?
C1 C2 C7 C8 5.14(19) . . . . ?
C6 C7 C8 C9 -6.0(3) . . . . ?
C2 C7 C8 C9 176.68(18) . . . . ?
C6 C7 C8 C13 174.93(19) . . . . ?
C2 C7 C8 C13 -2.4(2) . . . . ?
C13 C8 C9 C10 -2.9(3) . . . . ?
C7 C8 C9 C10 178.11(17) . . . . ?
C13 C8 C9 C36 177.92(16) . . . . ?
C7 C8 C9 C36 -1.0(3) . . . . ?
C8 C9 C10 C11 2.9(3) . . . . ?
C36 C9 C10 C11 -177.94(17) . . . . ?
C8 C9 C10 C18 -179.74(17) . . . . ?
C36 C9 C10 C18 -0.6(3) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C18 C10 C11 C12 -176.38(16) . . . . ?
C9 C10 C11 C17 178.04(17) . . . . ?
C18 C10 C11 C17 0.7(3) . . . . ?
C10 C11 C12 C13 -4.8(3) . . . . ?
C17 C11 C12 C13 178.10(17) . . . . ?
C10 C11 C12 C26 169.91(16) . . . . ?
C17 C11 C12 C26 -7.1(3) . . . . ?
C11 C12 C13 C8 4.8(2) . . . . ?
C26 C12 C13 C8 -169.66(17) . . . . ?
C11 C12 C13 C1 -175.76(18) . . . . ?
C26 C12 C13 C1 9.7(3) . . . . ?
C9 C8 C13 C12 -1.0(3) . . . . ?
C7 C8 C13 C12 178.14(15) . . . . ?
C9 C8 C13 C1 179.46(16) . . . . ?
C7 C8 C13 C1 -1.39(19) . . . . ?
C14 C1 C13 C12 12.5(3) . . . . ?
C2 C1 C13 C12 -175.04(18) . . . . ?
C14 C1 C13 C8 -168.08(19) . . . . ?
C2 C1 C13 C8 4.41(19) . . . . ?
C13 C1 C14 C16 179.0(2) . . . . ?
C2 C1 C14 C16 7.6(3) . . . . ?
C13 C1 C14 C15 4.9(3) . . . . ?
C2 C1 C14 C15 -166.57(19) . . . . ?
C1 C14 C15 N1 164.9(8) . . . . ?
C16 C14 C15 N1 -10.0(10) . . . . ?
C9 C10 C18 C19 113.6(2) . . . . ?
C11 C10 C18 C19 -69.0(2) . . . . ?
C9 C10 C18 C23 -71.0(2) . . . . ?
C11 C10 C18 C23 106.4(2) . . . . ?
C23 C18 C19 C20 -0.1(3) . . . . ?
C10 C18 C19 C20 175.46(17) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 N3 177.32(17) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
N3 C21 C22 C23 -176.56(16) . . . . ?
C20 C21 C22 C23 1.7(2) . . . . ?
C21 C22 C23 C18 -1.7(3) . . . . ?
C19 C18 C23 C22 0.9(3) . . . . ?
C10 C18 C23 C22 -174.74(16) . . . . ?
C22 C21 N3 C25 -167.25(16) . . . . ?
C20 C21 N3 C25 14.5(3) . . . . ?
C22 C21 N3 C24 -11.3(3) . . . . ?
C20 C21 N3 C24 170.46(18) . . . . ?
C13 C12 C26 C31 65.2(2) . . . . ?
C11 C12 C26 C31 -109.3(2) . . . . ?
C13 C12 C26 C27 -119.6(2) . . . . ?
C11 C12 C26 C27 65.8(2) . . . . ?
C31 C26 C27 C28 -3.9(3) . . . . ?
C12 C26 C27 C28 -179.14(18) . . . . ?
C26 C27 C28 C29 1.2(3) . . . . ?
C27 C28 C29 C30 2.1(3) . . . . ?
C27 C28 C29 C32 -175.71(18) . . . . ?
C28 C29 C30 C31 -2.7(3) . . . . ?
C32 C29 C30 C31 175.04(17) . . . . ?
C27 C26 C31 C30 3.3(3) . . . . ?
C12 C26 C31 C30 178.61(17) . . . . ?
C29 C30 C31 C26 0.0(3) . . . . ?
C30 C29 C32 C33 126.7(2) . . . . ?
C28 C29 C32 C33 -55.6(2) . . . . ?
C30 C29 C32 C35 5.6(3) . . . . ?
C28 C29 C32 C35 -176.74(17) . . . . ?
C30 C29 C32 C34 -114.3(2) . . . . ?
C28 C29 C32 C34 63.4(2) . . . . ?
C8 C9 C36 C37 -80.8(2) . . . . ?
C10 C9 C36 C37 100.0(2) . . . . ?
C8 C9 C36 C41 91.3(2) . . . . ?
C10 C9 C36 C41 -87.8(2) . . . . ?
C41 C36 C37 C38 -2.9(3) . . . . ?
C9 C36 C37 C38 169.46(19) . . . . ?
C36 C37 C38 C39 -0.4(3) . . . . ?
C37 C38 C39 C40 3.2(3) . . . . ?
C37 C38 C39 C42 -174.80(19) . . . . ?
C38 C39 C40 C41 -2.7(3) . . . . ?
C42 C39 C40 C41 175.27(17) . . . . ?
C39 C40 C41 C36 -0.6(3) . . . . ?
C37 C36 C41 C40 3.4(3) . . . . ?
C9 C36 C41 C40 -168.88(18) . . . . ?
C38 C39 C42 C45 -110.4(4) . . . . ?
C40 C39 C42 C45 71.7(4) . . . . ?
C38 C39 C42 C43 116.2(5) . . . . ?
C40 C39 C42 C43 -61.8(5) . . . . ?
C38 C39 C42 C46 72.8(3) . . . . ?
C40 C39 C42 C46 -105.1(3) . . . . ?
C38 C39 C42 C47 -53.3(3) . . . . ?
C40 C39 C42 C47 128.8(3) . . . . ?
C38 C39 C42 C48 -170.4(2) . . . . ?
C40 C39 C42 C48 11.7(3) . . . . ?
C38 C39 C42 C44 3.2(4) . . . . ?
C40 C39 C42 C44 -174.7(3) . . . . ?

_refine_diff_density_max         0.274
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.053

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_150729_kiji_tcbd_
_database_code_depnum_ccdc_archive 'CCDC 1920294'
loop_
_audit_author_name
_audit_author_address
'Shin-ichiro Kato'
;The University of Shiga Prefecture
Japan
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C49 H41 N5 O'
_chemical_formula_moiety         'C49 H41 N5 O'
_chemical_formula_weight         715.90
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   54.620(9)
_cell_length_b                   13.2972(19)
_cell_length_c                   44.552(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 122.652(3)
_cell_angle_gamma                90.0000
_cell_volume                     27244(8)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    7348
_cell_measurement_theta_min      31.80
_cell_measurement_theta_max      68.20
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            unknown
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9072.00
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_T_max  0.976

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            94732
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_theta_max         68.442
_diffrn_reflns_theta_min         6.197
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             24626
_reflns_number_gt                17935
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.1246
_refine_ls_wR_factor_ref         0.3619
_refine_ls_wR_factor_gt          0.3469
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         24626
_refine_ls_number_parameters     1510
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1999P)²+87.4017P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.24752(7) 1.1167(3) 0.55959(10) 0.0614(8) Uani 1 8 d . . .
O56 O 0.42264(8) 0.6598(3) 0.87841(11) 0.0734(10) Uani 1 8 d . . .
O111 O 0.38251(8) 0.9547(3) 0.71690(11) 0.0677(9) Uani 1 8 d . . .
N38 N 0.35148(10) 1.0233(4) 0.50453(13) 0.0684(11) Uani 1 8 d . . .
N40 N 0.43356(10) 1.1657(4) 0.56744(14) 0.0746(13) Uani 1 8 d . . .
N44 N 0.38999(15) 1.3973(5) 0.5180(2) 0.106(2) Uani 1 8 d . . .
N46 N 0.44333(12) 1.4925(4) 0.62341(18) 0.0886(16) Uani 1 8 d . . .
N53 N 0.39910(11) 1.2869(4) 0.72501(13) 0.0740(12) Uani 1 8 d . . .
N93 N 0.49484(13) 0.5329(4) 0.78416(17) 0.0907(16) Uani 1 8 d . . .
N95 N 0.58177(11) 0.6551(4) 0.83326(15) 0.0770(13) Uani 1 8 d . . .
N99 N 0.53750(11) 0.8895(4) 0.78619(14) 0.0765(13) Uani 1 8 d . . .
N101 N 0.60074(10) 0.9942(4) 0.89099(13) 0.0663(11) Uani 1 8 d . . .
N108 N 0.59520(15) 0.7887(8) 1.01544(16) 0.126(3) Uani 1 8 d . . .
N148 N 0.32130(11) 1.0045(4) 0.82177(15) 0.0762(13) Uani 1 8 d . . .
N150 N 0.25045(11) 0.8115(3) 0.79873(15) 0.0726(12) Uani 1 8 d . . .
N154 N 0.31615(13) 0.6437(4) 0.85355(14) 0.0810(14) Uani 1 8 d . . .
N156 N 0.24938(10) 0.4679(3) 0.76901(13) 0.0676(11) Uani 1 8 d . . .
N163 N 0.20826(12) 0.6090(4) 0.61356(13) 0.0833(14) Uani 1 8 d . . .
C2 C 0.25974(9) 1.1791(4) 0.55295(12) 0.0496(10) Uani 1 8 d . . .
C3 C 0.24980(9) 1.2845(4) 0.54178(11) 0.0502(10) Uani 1 8 d . . .
C4 C 0.22474(10) 1.3285(4) 0.53604(13) 0.0565(11) Uani 1 8 d . . .
C5 C 0.21996(10) 1.4306(4) 0.52643(13) 0.0593(12) Uani 1 8 d . . .
C6 C 0.23984(10) 1.4821(4) 0.52228(12) 0.0569(11) Uani 1 8 d . . .
C7 C 0.26477(10) 1.4377(4) 0.52813(12) 0.0511(10) Uani 1 8 d . . .
C8 C 0.26993(9) 1.3365(3) 0.53816(11) 0.0463(9) Uani 1 8 d . . .
C9 C 0.29454(9) 1.2687(3) 0.54739(11) 0.0444(9) Uani 1 8 d . . .
C10 C 0.32082(9) 1.2902(3) 0.55095(11) 0.0467(9) Uani 1 8 d . . .
C11 C 0.34027(9) 1.2084(3) 0.55952(12) 0.0480(9) Uani 1 8 d . . .
C12 C 0.33357(9) 1.1135(3) 0.56602(11) 0.0464(9) Uani 1 8 d . . .
C13 C 0.30858(9) 1.0928(3) 0.56612(11) 0.0467(9) Uani 1 8 d . . .
C14 C 0.28845(9) 1.1719(3) 0.55524(11) 0.0442(9) Uani 1 8 d . . .
C15 C 0.30643(9) 0.9929(3) 0.57960(12) 0.0465(9) Uani 1 8 d . . .
C16 C 0.28081(10) 0.9372(3) 0.56533(13) 0.0523(10) Uani 1 8 d . . .
C17 C 0.28101(11) 0.8462(4) 0.58051(13) 0.0568(11) Uani 1 8 d . . .
C18 C 0.30578(11) 0.8049(3) 0.60967(12) 0.0524(10) Uani 1 8 d . . .
C19 C 0.33127(11) 0.8593(3) 0.62326(12) 0.0523(10) Uani 1 8 d . . .
C20 C 0.33146(10) 0.9521(3) 0.60860(13) 0.0518(10) Uani 1 8 d . . .
C21 C 0.30428(12) 0.7071(4) 0.62682(14) 0.0597(12) Uani 1 8 d . . .
C22 C 0.28605(14) 0.6294(4) 0.59893(16) 0.0749(15) Uani 1 8 d . . .
C23 C 0.29182(17) 0.7326(4) 0.64971(18) 0.0799(17) Uani 1 8 d . . .
C24 C 0.33526(14) 0.6621(4) 0.65254(17) 0.0765(15) Uani 1 8 d . . .
C25 C 0.32761(9) 1.3954(3) 0.54572(12) 0.0471(9) Uani 1 8 d . . .
C26 C 0.33599(10) 1.4664(3) 0.57246(12) 0.0505(10) Uani 1 8 d . . .
C27 C 0.34026(10) 1.5661(4) 0.56726(13) 0.0533(10) Uani 1 8 d . . .
C28 C 0.33586(10) 1.5983(3) 0.53520(13) 0.0503(10) Uani 1 8 d . . .
C29 C 0.32731(12) 1.5257(4) 0.50869(14) 0.0617(12) Uani 1 8 d . . .
C30 C 0.32371(11) 1.4263(4) 0.51407(13) 0.0575(11) Uani 1 8 d . . .
C31 C 0.33863(13) 1.7097(4) 0.52883(15) 0.0643(13) Uani 1 8 d . . .
C32 C 0.3634(2) 1.7615(5) 0.5637(2) 0.103(2) Uani 1 8 d . . .
C33 C 0.3101(2) 1.7607(6) 0.5160(4) 0.168(6) Uani 1 8 d . . .
C34 C 0.34801(18) 1.7223(4) 0.50276(18) 0.0864(19) Uani 1 8 d . . .
C35 C 0.36960(10) 1.2256(4) 0.56595(12) 0.0517(10) Uani 1 8 d . . .
C36 C 0.38046(10) 1.1642(4) 0.55129(13) 0.0546(11) Uani 1 8 d . . .
C37 C 0.36319(10) 1.0856(4) 0.52529(14) 0.0565(11) Uani 1 8 d . . .
C39 C 0.41003(12) 1.1669(4) 0.56079(14) 0.0609(12) Uani 1 8 d . . .
C41 C 0.38872(10) 1.3039(3) 0.59194(13) 0.0529(11) Uani 1 8 d . . .
C42 C 0.40139(10) 1.3735(4) 0.58105(16) 0.0631(13) Uani 1 8 d . . .
C43 C 0.39418(12) 1.3847(4) 0.54566(18) 0.0696(14) Uani 1 8 d . . .
C45 C 0.42414(12) 1.4394(4) 0.60566(18) 0.0708(15) Uani 1 8 d . . .
C47 C 0.39257(9) 1.3012(3) 0.62660(13) 0.0535(11) Uani 1 8 d . . .
C48 C 0.38978(9) 1.2099(3) 0.64086(13) 0.0534(11) Uani 1 8 d . . .
C49 C 0.39258(10) 1.2036(4) 0.67300(13) 0.0555(11) Uani 1 8 d . . .
C50 C 0.39776(11) 1.2905(4) 0.69392(14) 0.0615(12) Uani 1 8 d . . .
C51 C 0.40093(11) 1.3831(4) 0.67991(15) 0.0635(13) Uani 1 8 d . . .
C52 C 0.39845(10) 1.3864(4) 0.64796(14) 0.0583(12) Uani 1 8 d . . .
C54 C 0.39533(16) 1.1911(5) 0.73870(17) 0.0797(16) Uani 1 8 d . . .
C55 C 0.4049(2) 1.3764(5) 0.74625(19) 0.099(2) Uani 1 8 d . . .
C57 C 0.43080(11) 0.7156(4) 0.86429(14) 0.0599(12) Uani 1 8 d . . .
C58 C 0.41917(11) 0.8192(4) 0.85059(15) 0.0642(13) Uani 1 8 d . . .
C59 C 0.39582(11) 0.8683(4) 0.84845(16) 0.0687(14) Uani 1 8 d . . .
C60 C 0.38776(11) 0.9610(4) 0.83177(17) 0.0731(16) Uani 1 8 d . . .
C61 C 0.40216(11) 1.0027(4) 0.81739(16) 0.0679(14) Uani 1 8 d . . .
C62 C 0.42621(10) 0.9556(4) 0.82010(14) 0.0605(12) Uani 1 8 d . . .
C63 C 0.43479(9) 0.8627(4) 0.83748(13) 0.0556(11) Uani 1 8 d . . .
C64 C 0.45828(9) 0.7916(4) 0.84434(13) 0.0534(11) Uani 1 8 d . . .
C65 C 0.48160(10) 0.8073(3) 0.84037(13) 0.0532(11) Uani 1 8 d . . .
C66 C 0.49937(10) 0.7224(4) 0.84593(13) 0.0550(11) Uani 1 8 d . . .
C67 C 0.49425(10) 0.6310(4) 0.85650(14) 0.0568(11) Uani 1 8 d . . .
C68 C 0.47268(10) 0.6174(4) 0.86418(14) 0.0585(11) Uani 1 8 d . . .
C69 C 0.45449(10) 0.7001(4) 0.85724(13) 0.0557(11) Uani 1 8 d . . .
C70 C 0.47127(11) 0.5187(4) 0.87823(14) 0.0590(12) Uani 1 8 d . . .
C71 C 0.44514(11) 0.4693(4) 0.86636(16) 0.0654(13) Uani 1 8 d . . .
C72 C 0.44494(12) 0.3752(4) 0.87944(15) 0.0655(13) Uani 1 8 d . . .
C73 C 0.47057(12) 0.3264(4) 0.90463(15) 0.0646(13) Uani 1 8 d . . .
C74 C 0.49626(12) 0.3768(4) 0.91634(15) 0.0683(13) Uani 1 8 d . . .
C75 C 0.49684(11) 0.4707(4) 0.90328(16) 0.0681(14) Uani 1 8 d . . .
C76 C 0.46917(13) 0.2216(4) 0.91826(16) 0.0702(14) Uani 1 8 d . . .
C77 C 0.45090(14) 0.1506(4) 0.88664(17) 0.0766(15) Uani 1 8 d . . .
C78 C 0.4547(2) 0.2302(6) 0.9396(2) 0.098(2) Uani 1 8 d . . .
C79 C 0.49908(15) 0.1744(5) 0.94176(18) 0.0847(17) Uani 1 8 d . . .
C80 C 0.48771(9) 0.9102(3) 0.83299(12) 0.0497(10) Uani 1 8 d . . .
C81 C 0.49737(10) 0.9835(4) 0.85930(13) 0.0557(11) Uani 1 8 d . . .
C82 C 0.50167(10) 1.0803(4) 0.85295(14) 0.0568(11) Uani 1 8 d . . .
C83 C 0.49617(10) 1.1105(4) 0.82021(14) 0.0588(12) Uani 1 8 d . . .
C84 C 0.48684(11) 1.0370(4) 0.79379(14) 0.0615(12) Uani 1 8 d . . .
C85 C 0.48279(10) 0.9381(4) 0.80034(13) 0.0557(11) Uani 1 8 d . . .
C86 C 0.50070(13) 1.2199(4) 0.81296(15) 0.0701(14) Uani 1 8 d . . .
C87 C 0.53156(16) 1.2266(6) 0.8202(3) 0.109(3) Uani 1 8 d . . .
C88 C 0.4984(3) 1.2929(6) 0.8368(3) 0.133(4) Uani 1 8 d . . .
C89 C 0.47907(17) 1.2515(5) 0.7747(2) 0.105(3) Uani 1 8 d . . .
C90 C 0.52573(10) 0.7324(4) 0.84431(13) 0.0545(11) Uani 1 8 d . . .
C91 C 0.53166(11) 0.6657(4) 0.82648(14) 0.0602(12) Uani 1 8 d . . .
C92 C 0.51119(12) 0.5911(4) 0.80355(16) 0.0672(13) Uani 1 8 d . . .
C94 C 0.55993(12) 0.6613(4) 0.83026(15) 0.0639(13) Uani 1 8 d . . .
C96 C 0.54755(9) 0.8100(3) 0.86795(12) 0.0492(10) Uani 1 8 d . . .
C97 C 0.55723(10) 0.8772(4) 0.85307(13) 0.0531(11) Uani 1 8 d . . .
C98 C 0.54581(10) 0.8837(4) 0.81596(14) 0.0541(11) Uani 1 8 d . . .
C100 C 0.58122(10) 0.9440(4) 0.87452(13) 0.0538(11) Uani 1 8 d . . .
C102 C 0.55768(10) 0.8077(4) 0.90492(14) 0.0573(11) Uani 1 8 d . . .
C103 C 0.56606(11) 0.8945(5) 0.92667(15) 0.0666(13) Uani 1 8 d . . .
C104 C 0.57758(13) 0.8874(6) 0.96221(17) 0.0831(18) Uani 1 8 d . . .
C105 C 0.58212(14) 0.7948(7) 0.97989(18) 0.093(2) Uani 1 8 d . . .
C106 C 0.57229(13) 0.7092(6) 0.95811(18) 0.087(2) Uani 1 8 d . . .
C107 C 0.56076(11) 0.7140(4) 0.92261(16) 0.0684(14) Uani 1 8 d . . .
C109 C 0.6056(3) 0.8727(13) 1.0375(2) 0.173(6) Uani 1 8 d . . .
C110 C 0.5980(3) 0.6879(12) 1.0317(2) 0.164(5) Uani 1 8 d . . .
C112 C 0.37857(10) 0.8810(4) 0.73007(13) 0.0535(11) Uani 1 8 d . . .
C113 C 0.39657(10) 0.7891(4) 0.74264(12) 0.0532(10) Uani 1 8 d . . .
C114 C 0.42030(10) 0.7662(4) 0.74065(14) 0.0609(12) Uani 1 8 d . . .
C115 C 0.43468(12) 0.6790(4) 0.75553(15) 0.0676(13) Uani 1 8 d . . .
C116 C 0.42538(11) 0.6146(4) 0.77176(15) 0.0642(13) Uani 1 8 d . . .
C117 C 0.40087(10) 0.6358(4) 0.77271(14) 0.0574(11) Uani 1 8 d . . .
C118 C 0.38630(9) 0.7244(3) 0.75781(12) 0.0520(10) Uani 1 8 d . . .
C119 C 0.36013(9) 0.7708(3) 0.75491(12) 0.0504(10) Uani 1 8 d . . .
C120 C 0.34280(10) 0.7364(3) 0.76676(12) 0.0486(10) Uani 1 8 d . . .
C121 C 0.32112(10) 0.8027(3) 0.76298(12) 0.0499(10) Uani 1 8 d . . .
C122 C 0.31714(9) 0.8968(3) 0.74718(13) 0.0498(10) Uani 1 8 d . . .
C123 C 0.33354(10) 0.9291(3) 0.73356(12) 0.0491(10) Uani 1 8 d . . .
C124 C 0.35540(9) 0.8661(3) 0.73849(12) 0.0488(10) Uani 1 8 d . . .
C125 C 0.32626(9) 1.0271(3) 0.71437(13) 0.0496(10) Uani 1 8 d . . .
C126 C 0.32034(11) 1.1104(3) 0.72842(13) 0.0518(10) Uani 1 8 d . . .
C127 C 0.31212(11) 1.2010(4) 0.70992(13) 0.0559(11) Uani 1 8 d . . .
C128 C 0.30985(10) 1.2130(3) 0.67776(13) 0.0521(10) Uani 1 8 d . . .
C129 C 0.31549(11) 1.1288(4) 0.66372(13) 0.0554(11) Uani 1 8 d . . .
C130 C 0.32333(10) 1.0369(3) 0.68195(13) 0.0530(10) Uani 1 8 d . . .
C131 C 0.29998(11) 1.3116(4) 0.65703(13) 0.0566(11) Uani 1 8 d . . .
C132 C 0.30648(12) 1.4007(4) 0.68132(14) 0.0607(12) Uani 1 8 d . . .
C133 C 0.26695(12) 1.3052(4) 0.63095(14) 0.0645(13) Uani 1 8 d . . .
C134 C 0.31483(13) 1.3302(4) 0.63644(14) 0.0606(12) Uani 1 8 d . . .
C135 C 0.34626(9) 0.6337(3) 0.78265(13) 0.0490(10) Uani 1 8 d . . .
C136 C 0.33685(10) 0.5497(3) 0.76013(13) 0.0529(10) Uani 1 8 d . . .
C137 C 0.33818(11) 0.4557(3) 0.77423(13) 0.0561(11) Uani 1 8 d . . .
C138 C 0.34879(10) 0.4408(3) 0.80953(14) 0.0550(11) Uani 1 8 d . . .
C139 C 0.35948(11) 0.5236(4) 0.83196(14) 0.0579(11) Uani 1 8 d . . .
C140 C 0.35764(10) 0.6202(3) 0.81805(13) 0.0516(10) Uani 1 8 d . . .
C141 C 0.34820(12) 0.3346(4) 0.82311(14) 0.0623(12) Uani 1 8 d . . .
C142 C 0.31601(14) 0.3002(5) 0.80408(18) 0.0782(16) Uani 1 8 d . . .
C143 C 0.36176(17) 0.3306(5) 0.86269(18) 0.0848(18) Uani 1 8 d . . .
C144 C 0.36462(13) 0.2609(4) 0.81368(17) 0.0732(15) Uani 1 8 d . . .
C145 C 0.30052(10) 0.7744(3) 0.77388(12) 0.0515(10) Uani 1 8 d . . .
C146 C 0.29414(11) 0.8391(4) 0.79175(14) 0.0550(11) Uani 1 8 d . . .
C147 C 0.30959(11) 0.9313(4) 0.80803(15) 0.0608(12) Uani 1 8 d . . .
C149 C 0.26985(12) 0.8219(4) 0.79599(15) 0.0599(12) Uani 1 8 d . . .
C151 C 0.28423(9) 0.6784(3) 0.76081(13) 0.0499(10) Uani 1 8 d . . .
C152 C 0.28478(10) 0.6152(3) 0.78574(13) 0.0505(10) Uani 1 8 d . . .
C153 C 0.30257(12) 0.6311(4) 0.82329(16) 0.0601(12) Uani 1 8 d . . .
C155 C 0.26521(11) 0.5317(4) 0.77556(14) 0.0550(11) Uani 1 8 d . . .
C157 C 0.26720(10) 0.6603(3) 0.72319(13) 0.0501(10) Uani 1 8 d . . .
C158 C 0.26133(10) 0.5627(3) 0.70808(13) 0.0526(10) Uani 1 8 d . . .
C159 C 0.24314(11) 0.5477(4) 0.67262(13) 0.0559(11) Uani 1 8 d . . .
C160 C 0.22777(11) 0.6253(4) 0.64891(14) 0.0610(12) Uani 1 8 d . . .
C161 C 0.23421(11) 0.7256(4) 0.66362(14) 0.0604(12) Uani 1 8 d . . .
C162 C 0.25326(10) 0.7408(4) 0.69889(14) 0.0558(11) Uani 1 8 d . . .
C164 C 0.20038(18) 0.5097(6) 0.59984(17) 0.098(2) Uani 1 8 d . . .
C165 C 0.1927(2) 0.6916(8) 0.5900(2) 0.129(3) Uani 1 8 d . . .
H4 H 0.21113 1.29086 0.53851 0.0678 Uiso 1 8 calc R . .
H5 H 0.20317 1.46375 0.52283 0.0712 Uiso 1 8 calc R . .
H6 H 0.23619 1.55064 0.51514 0.0683 Uiso 1 8 calc R . .
H7 H 0.27827 1.47512 0.5254 0.0614 Uiso 1 8 calc R . .
H10A H 0.58983 0.92178 1.02941 0.2077 Uiso 1 8 calc R . .
H10B H 0.62151 0.90298 1.03662 0.2077 Uiso 1 8 calc R . .
H10C H 0.61264 0.85246 1.06204 0.2077 Uiso 1 8 calc R . .
H11A H 0.61273 0.64831 1.03081 0.1963 Uiso 1 8 calc R . .
H11B H 0.57928 0.6529 1.01851 0.1963 Uiso 1 8 calc R . .
H11C H 0.6039 0.69626 1.05663 0.1963 Uiso 1 8 calc R . .
H12 H 0.34666 1.05996 0.57063 0.0556 Uiso 1 8 calc R . .
H13A H 0.3274 1.40356 0.69923 0.0728 Uiso 1 8 calc R . .
H13B H 0.29587 1.39348 0.69327 0.0728 Uiso 1 8 calc R . .
H13C H 0.30036 1.46273 0.66723 0.0728 Uiso 1 8 calc R . .
H13D H 0.25743 1.30417 0.64435 0.0774 Uiso 1 8 calc R . .
H13E H 0.26209 1.24365 0.61675 0.0774 Uiso 1 8 calc R . .
H13F H 0.26019 1.36381 0.6151 0.0774 Uiso 1 8 calc R . .
H13G H 0.30921 1.27715 0.6186 0.0727 Uiso 1 8 calc R . .
H13H H 0.33598 1.32962 0.65308 0.0727 Uiso 1 8 calc R . .
H13I H 0.30876 1.39568 0.62451 0.0727 Uiso 1 8 calc R . .
H14A H 0.30531 0.34623 0.81015 0.0939 Uiso 1 8 calc R . .
H14B H 0.31521 0.23198 0.81185 0.0939 Uiso 1 8 calc R . .
H14C H 0.30721 0.30055 0.77822 0.0939 Uiso 1 8 calc R . .
H14D H 0.3631 0.26046 0.8702 0.1017 Uiso 1 8 calc R . .
H14E H 0.34975 0.36868 0.86892 0.1017 Uiso 1 8 calc R . .
H14F H 0.38128 0.36003 0.8748 0.1017 Uiso 1 8 calc R . .
H14G H 0.36501 0.19435 0.82337 0.0879 Uiso 1 8 calc R . .
H14H H 0.38458 0.28481 0.82393 0.0879 Uiso 1 8 calc R . .
H14I H 0.35478 0.25645 0.7877 0.0879 Uiso 1 8 calc R . .
H16 H 0.26325 0.96181 0.54521 0.0627 Uiso 1 8 calc R . .
H16A H 0.19356 0.47268 0.61301 0.1179 Uiso 1 8 calc R . .
H16B H 0.21733 0.47536 0.60251 0.1179 Uiso 1 8 calc R . .
H16C H 0.18482 0.5124 0.57454 0.1179 Uiso 1 8 calc R . .
H16D H 0.20661 0.74186 0.59195 0.1552 Uiso 1 8 calc R . .
H16E H 0.17997 0.72216 0.59668 0.1552 Uiso 1 8 calc R . .
H16F H 0.18099 0.66698 0.56544 0.1552 Uiso 1 8 calc R . .
H17 H 0.26326 0.81008 0.57042 0.0681 Uiso 1 8 calc R . .
H19 H 0.34889 0.83319 0.64285 0.0627 Uiso 1 8 calc R . .
H20 H 0.34922 0.98817 0.61878 0.0621 Uiso 1 8 calc R . .
H22A H 0.28896 0.56366 0.61035 0.0899 Uiso 1 8 calc R . .
H22B H 0.29183 0.62568 0.58161 0.0899 Uiso 1 8 calc R . .
H22C H 0.26548 0.64819 0.58666 0.0899 Uiso 1 8 calc R . .
H23A H 0.29024 0.67094 0.66061 0.0959 Uiso 1 8 calc R . .
H23B H 0.27253 0.76287 0.63464 0.0959 Uiso 1 8 calc R . .
H23C H 0.30477 0.78013 0.66846 0.0959 Uiso 1 8 calc R . .
H24A H 0.34331 0.63917 0.63867 0.0918 Uiso 1 8 calc R . .
H24B H 0.33393 0.60503 0.66552 0.0918 Uiso 1 8 calc R . .
H24C H 0.34797 0.71372 0.66954 0.0918 Uiso 1 8 calc R . .
H26 H 0.33883 1.44643 0.5946 0.0606 Uiso 1 8 calc R . .
H27 H 0.34632 1.61302 0.58607 0.0639 Uiso 1 8 calc R . .
H29 H 0.32388 1.54549 0.48624 0.0740 Uiso 1 8 calc R . .
H30 H 0.31846 1.37868 0.49566 0.0689 Uiso 1 8 calc R . .
H32A H 0.36724 1.82838 0.55792 0.1232 Uiso 1 8 calc R . .
H32B H 0.38105 1.72058 0.57427 0.1232 Uiso 1 8 calc R . .
H32C H 0.35727 1.76791 0.58063 0.1232 Uiso 1 8 calc R . .
H33A H 0.29448 1.72371 0.49562 0.2013 Uiso 1 8 calc R . .
H33B H 0.3108 1.82971 0.50874 0.2013 Uiso 1 8 calc R . .
H33C H 0.30651 1.76207 0.53527 0.2013 Uiso 1 8 calc R . .
H34A H 0.35594 1.78999 0.5051 0.1036 Uiso 1 8 calc R . .
H34B H 0.33121 1.71272 0.47841 0.1036 Uiso 1 8 calc R . .
H34C H 0.36295 1.67228 0.50783 0.1036 Uiso 1 8 calc R . .
H48 H 0.38575 1.15016 0.62727 0.0640 Uiso 1 8 calc R . .
H49 H 0.39104 1.13993 0.68153 0.0667 Uiso 1 8 calc R . .
H51 H 0.40483 1.44325 0.69325 0.0762 Uiso 1 8 calc R . .
H52 H 0.40081 1.44932 0.63971 0.0699 Uiso 1 8 calc R . .
H54A H 0.3933 1.20448 0.75889 0.0957 Uiso 1 8 calc R . .
H54B H 0.41234 1.1482 0.74655 0.0957 Uiso 1 8 calc R . .
H54C H 0.37785 1.15694 0.71978 0.0957 Uiso 1 8 calc R . .
H55A H 0.39149 1.42985 0.73131 0.1186 Uiso 1 8 calc R . .
H55B H 0.42498 1.39829 0.75599 0.1186 Uiso 1 8 calc R . .
H55C H 0.40225 1.36165 0.76586 0.1186 Uiso 1 8 calc R . .
H59 H 0.38568 0.83905 0.85815 0.0824 Uiso 1 8 calc R . .
H60 H 0.37201 0.99638 0.83025 0.0878 Uiso 1 8 calc R . .
H61 H 0.39566 1.06528 0.80527 0.0815 Uiso 1 8 calc R . .
H62 H 0.43631 0.98561 0.81049 0.0726 Uiso 1 8 calc R . .
H67 H 0.50588 0.57495 0.85867 0.0682 Uiso 1 8 calc R . .
H71 H 0.4273 0.50049 0.84916 0.0785 Uiso 1 8 calc R . .
H72 H 0.42684 0.34294 0.87103 0.0786 Uiso 1 8 calc R . .
H74 H 0.51409 0.34621 0.93387 0.0820 Uiso 1 8 calc R . .
H75 H 0.51498 0.50253 0.91159 0.0817 Uiso 1 8 calc R . .
H77A H 0.4502 0.08392 0.89554 0.0919 Uiso 1 8 calc R . .
H77B H 0.45971 0.14514 0.8725 0.0919 Uiso 1 8 calc R . .
H77C H 0.43112 0.17727 0.87168 0.0919 Uiso 1 8 calc R . .
H78A H 0.46376 0.285 0.9569 0.1180 Uiso 1 8 calc R . .
H78B H 0.45714 0.16685 0.95213 0.1180 Uiso 1 8 calc R . .
H78C H 0.43392 0.24422 0.92326 0.1180 Uiso 1 8 calc R . .
H79A H 0.49701 0.10154 0.94296 0.1016 Uiso 1 8 calc R . .
H79B H 0.50865 0.20301 0.96579 0.1016 Uiso 1 8 calc R . .
H79C H 0.51084 0.18817 0.93166 0.1016 Uiso 1 8 calc R . .
H81 H 0.50103 0.9659 0.88204 0.0668 Uiso 1 8 calc R . .
H82 H 0.50866 1.12835 0.87162 0.0682 Uiso 1 8 calc R . .
H84 H 0.48323 1.05482 0.77109 0.0738 Uiso 1 8 calc R . .
H85 H 0.47655 0.88912 0.7821 0.0669 Uiso 1 8 calc R . .
H87A H 0.53407 1.1745 0.80655 0.1303 Uiso 1 8 calc R . .
H87B H 0.54585 1.21661 0.84572 0.1303 Uiso 1 8 calc R . .
H87C H 0.53442 1.29301 0.81304 0.1303 Uiso 1 8 calc R . .
H88A H 0.51094 1.27109 0.86166 0.1592 Uiso 1 8 calc R . .
H88B H 0.47815 1.29575 0.83043 0.1592 Uiso 1 8 calc R . .
H88C H 0.50442 1.35978 0.83402 0.1592 Uiso 1 8 calc R . .
H89A H 0.45933 1.235 0.76833 0.1260 Uiso 1 8 calc R . .
H89B H 0.4833 1.21564 0.75881 0.1260 Uiso 1 8 calc R . .
H89C H 0.4806 1.32407 0.77235 0.1260 Uiso 1 8 calc R . .
H103 H 0.56357 0.95893 0.91617 0.0799 Uiso 1 8 calc R . .
H104 H 0.58282 0.94762 0.97582 0.0997 Uiso 1 8 calc R . .
H106 H 0.5738 0.64556 0.96866 0.1046 Uiso 1 8 calc R . .
H107 H 0.55452 0.65376 0.90901 0.0820 Uiso 1 8 calc R . .
H114 H 0.4264 0.81037 0.72915 0.0731 Uiso 1 8 calc R . .
H115 H 0.45125 0.6621 0.7548 0.0811 Uiso 1 8 calc R . .
H116 H 0.43597 0.5546 0.78251 0.0770 Uiso 1 8 calc R . .
H117 H 0.39436 0.59014 0.78337 0.0689 Uiso 1 8 calc R . .
H122 H 0.30274 0.94049 0.74564 0.0597 Uiso 1 8 calc R . .
H126 H 0.32191 1.10525 0.75067 0.0622 Uiso 1 8 calc R . .
H127 H 0.30792 1.25665 0.71979 0.0670 Uiso 1 8 calc R . .
H129 H 0.31399 1.13397 0.64152 0.0665 Uiso 1 8 calc R . .
H130 H 0.32668 0.98022 0.67165 0.0636 Uiso 1 8 calc R . .
H136 H 0.32966 0.55721 0.73551 0.0634 Uiso 1 8 calc R . .
H137 H 0.33145 0.39917 0.75873 0.0673 Uiso 1 8 calc R . .
H139 H 0.3681 0.51505 0.85687 0.0695 Uiso 1 8 calc R . .
H140 H 0.36441 0.67664 0.83357 0.0619 Uiso 1 8 calc R . .
H158 H 0.2704 0.50636 0.72325 0.0631 Uiso 1 8 calc R . .
H159 H 0.24079 0.48137 0.66355 0.0671 Uiso 1 8 calc R . .
H161 H 0.22496 0.78158 0.64833 0.0725 Uiso 1 8 calc R . .
H162 H 0.25743 0.8078 0.70768 0.0669 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SHELXD2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.197(7) yes . .
O56 C57 1.203(9) yes . .
O111 C112 1.220(7) yes . .
N38 C37 1.146(7) yes . .
N40 C39 1.153(9) yes . .
N44 C43 1.136(12) yes . .
N46 C45 1.152(7) yes . .
N53 C50 1.348(10) yes . .
N53 C54 1.473(9) yes . .
N53 C55 1.445(9) yes . .
N93 C92 1.144(7) yes . .
N95 C94 1.129(10) yes . .
N99 C98 1.150(9) yes . .
N101 C100 1.131(6) yes . .
N108 C105 1.343(10) yes . .
N108 C109 1.391(18) yes . .
N108 C110 1.492(18) yes . .
N148 C147 1.143(7) yes . .
N150 C149 1.139(11) yes . .
N154 C153 1.147(8) yes . .
N156 C155 1.132(7) yes . .
N163 C160 1.361(7) yes . .
N163 C164 1.421(10) yes . .
N163 C165 1.437(11) yes . .
C2 C3 1.489(6) yes . .
C2 C14 1.519(8) yes . .
C3 C4 1.379(8) yes . .
C3 C8 1.380(8) yes . .
C4 C5 1.405(7) yes . .
C5 C6 1.378(9) yes . .
C6 C7 1.374(8) yes . .
C7 C8 1.398(6) yes . .
C8 C9 1.480(7) yes . .
C9 C10 1.386(8) yes . .
C9 C14 1.420(6) yes . .
C10 C11 1.422(6) yes . .
C10 C25 1.496(7) yes . .
C11 C12 1.387(7) yes . .
C11 C35 1.485(8) yes . .
C12 C13 1.395(8) yes . .
C13 C14 1.406(6) yes . .
C13 C15 1.488(7) yes . .
C15 C16 1.397(6) yes . .
C15 C20 1.388(5) yes . .
C16 C17 1.384(7) yes . .
C17 C18 1.387(6) yes . .
C18 C19 1.385(7) yes . .
C18 C21 1.533(8) yes . .
C19 C20 1.398(7) yes . .
C21 C22 1.506(7) yes . .
C21 C23 1.538(13) yes . .
C21 C24 1.563(8) yes . .
C25 C26 1.391(7) yes . .
C25 C30 1.371(8) yes . .
C26 C27 1.386(7) yes . .
C27 C28 1.383(8) yes . .
C28 C29 1.397(7) yes . .
C28 C31 1.531(7) yes . .
C29 C30 1.376(7) yes . .
C31 C32 1.563(8) yes . .
C31 C33 1.499(12) yes . .
C31 C34 1.510(14) yes . .
C35 C36 1.365(9) yes . .
C35 C41 1.487(6) yes . .
C36 C37 1.464(7) yes . .
C36 C39 1.432(9) yes . .
C41 C42 1.390(9) yes . .
C41 C47 1.442(9) yes . .
C42 C43 1.412(11) yes . .
C42 C45 1.430(7) yes . .
C47 C48 1.416(7) yes . .
C47 C52 1.401(7) yes . .
C48 C49 1.358(9) yes . .
C49 C50 1.414(7) yes . .
C50 C51 1.433(8) yes . .
C51 C52 1.356(10) yes . .
C57 C58 1.502(7) yes . .
C57 C69 1.501(10) yes . .
C58 C59 1.390(9) yes . .
C58 C63 1.394(10) yes . .
C59 C60 1.384(8) yes . .
C60 C61 1.371(11) yes . .
C61 C62 1.401(9) yes . .
C62 C63 1.397(7) yes . .
C63 C64 1.487(7) yes . .
C64 C65 1.393(9) yes . .
C64 C69 1.408(8) yes . .
C65 C66 1.421(7) yes . .
C65 C80 1.486(7) yes . .
C66 C67 1.385(8) yes . .
C66 C90 1.486(9) yes . .
C67 C68 1.405(10) yes . .
C68 C69 1.401(7) yes . .
C68 C70 1.474(8) yes . .
C70 C71 1.390(8) yes . .
C70 C75 1.386(6) yes . .
C71 C72 1.383(8) yes . .
C72 C73 1.395(7) yes . .
C73 C74 1.378(9) yes . .
C73 C76 1.538(9) yes . .
C74 C75 1.385(9) yes . .
C76 C77 1.535(8) yes . .
C76 C78 1.532(16) yes . .
C76 C79 1.521(9) yes . .
C80 C81 1.391(7) yes . .
C80 C85 1.380(8) yes . .
C81 C82 1.366(7) yes . .
C82 C83 1.381(9) yes . .
C83 C84 1.398(8) yes . .
C83 C86 1.539(8) yes . .
C84 C85 1.390(8) yes . .
C86 C87 1.538(12) yes . .
C86 C88 1.495(15) yes . .
C86 C89 1.517(9) yes . .
C90 C91 1.341(9) yes . .
C90 C96 1.497(6) yes . .
C91 C92 1.431(7) yes . .
C91 C94 1.461(10) yes . .
C96 C97 1.377(8) yes . .
C96 C102 1.427(8) yes . .
C97 C98 1.420(8) yes . .
C97 C100 1.438(6) yes . .
C102 C103 1.415(8) yes . .
C102 C107 1.434(8) yes . .
C103 C104 1.355(9) yes . .
C104 C105 1.410(12) yes . .
C105 C106 1.401(12) yes . .
C106 C107 1.352(10) yes . .
C112 C113 1.476(7) yes . .
C112 C124 1.515(9) yes . .
C113 C114 1.380(9) yes . .
C113 C118 1.386(8) yes . .
C114 C115 1.356(8) yes . .
C115 C116 1.382(10) yes . .
C116 C117 1.391(10) yes . .
C117 C118 1.376(6) yes . .
C118 C119 1.497(8) yes . .
C119 C120 1.387(9) yes . .
C119 C124 1.415(6) yes . .
C120 C121 1.412(8) yes . .
C120 C135 1.502(6) yes . .
C121 C122 1.395(7) yes . .
C121 C145 1.494(9) yes . .
C122 C123 1.393(9) yes . .
C123 C124 1.376(7) yes . .
C123 C125 1.490(6) yes . .
C125 C126 1.393(8) yes . .
C125 C130 1.371(9) yes . .
C126 C127 1.390(7) yes . .
C127 C128 1.379(9) yes . .
C128 C129 1.395(8) yes . .
C128 C131 1.526(7) yes . .
C129 C130 1.401(7) yes . .
C131 C132 1.511(7) yes . .
C131 C133 1.533(7) yes . .
C131 C134 1.537(11) yes . .
C135 C136 1.400(6) yes . .
C135 C140 1.359(8) yes . .
C136 C137 1.384(7) yes . .
C137 C138 1.366(8) yes . .
C138 C139 1.387(7) yes . .
C138 C141 1.544(7) yes . .
C139 C140 1.405(7) yes . .
C141 C142 1.553(9) yes . .
C141 C143 1.501(9) yes . .
C141 C144 1.532(10) yes . .
C145 C146 1.340(9) yes . .
C145 C151 1.484(6) yes . .
C146 C147 1.443(7) yes . .
C146 C149 1.456(10) yes . .
C151 C152 1.380(8) yes . .
C151 C157 1.432(7) yes . .
C152 C153 1.426(7) yes . .
C152 C155 1.434(7) yes . .
C157 C158 1.417(6) yes . .
C157 C162 1.417(6) yes . .
C158 C159 1.352(6) yes . .
C159 C160 1.388(7) yes . .
C160 C161 1.443(8) yes . .
C161 C162 1.352(7) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C12 H12 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C54 H54A 0.980 no . .
C54 H54B 0.980 no . .
C54 H54C 0.980 no . .
C55 H55A 0.980 no . .
C55 H55B 0.980 no . .
C55 H55C 0.980 no . .
C59 H59 0.950 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C67 H67 0.950 no . .
C71 H71 0.950 no . .
C72 H72 0.950 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C77 H77A 0.980 no . .
C77 H77B 0.980 no . .
C77 H77C 0.980 no . .
C78 H78A 0.980 no . .
C78 H78B 0.980 no . .
C78 H78C 0.980 no . .
C79 H79A 0.980 no . .
C79 H79B 0.980 no . .
C79 H79C 0.980 no . .
C81 H81 0.950 no . .
C82 H82 0.950 no . .
C84 H84 0.950 no . .
C85 H85 0.950 no . .
C87 H87A 0.980 no . .
C87 H87B 0.980 no . .
C87 H87C 0.980 no . .
C88 H88A 0.980 no . .
C88 H88B 0.980 no . .
C88 H88C 0.980 no . .
C89 H89A 0.980 no . .
C89 H89B 0.980 no . .
C89 H89C 0.980 no . .
C103 H103 0.950 no . .
C104 H104 0.950 no . .
C106 H106 0.950 no . .
C107 H107 0.950 no . .
C109 H10A 0.980 no . .
C109 H10B 0.980 no . .
C109 H10C 0.980 no . .
C110 H11A 0.980 no . .
C110 H11B 0.980 no . .
C110 H11C 0.980 no . .
C114 H114 0.950 no . .
C115 H115 0.950 no . .
C116 H116 0.950 no . .
C117 H117 0.950 no . .
C122 H122 0.950 no . .
C126 H126 0.950 no . .
C127 H127 0.950 no . .
C129 H129 0.950 no . .
C130 H130 0.950 no . .
C132 H13A 0.980 no . .
C132 H13B 0.981 no . .
C132 H13C 0.980 no . .
C133 H13D 0.981 no . .
C133 H13E 0.980 no . .
C133 H13F 0.980 no . .
C134 H13G 0.980 no . .
C134 H13H 0.980 no . .
C134 H13I 0.980 no . .
C136 H136 0.950 no . .
C137 H137 0.950 no . .
C139 H139 0.950 no . .
C140 H140 0.950 no . .
C142 H14A 0.980 no . .
C142 H14B 0.980 no . .
C142 H14C 0.980 no . .
C143 H14D 0.980 no . .
C143 H14E 0.980 no . .
C143 H14F 0.980 no . .
C144 H14G 0.980 no . .
C144 H14H 0.980 no . .
C144 H14I 0.980 no . .
C158 H158 0.950 no . .
C159 H159 0.950 no . .
C161 H161 0.950 no . .
C162 H162 0.950 no . .
C164 H16A 0.980 no . .
C164 H16B 0.980 no . .
C164 H16C 0.980 no . .
C165 H16D 0.980 no . .
C165 H16E 0.980 no . .
C165 H16F 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C50 N53 C54 120.9(5) yes . . .
C50 N53 C55 121.0(6) yes . . .
C54 N53 C55 118.1(7) yes . . .
C105 N108 C109 122.6(10) yes . . .
C105 N108 C110 118.6(9) yes . . .
C109 N108 C110 118.8(8) yes . . .
C160 N163 C164 120.8(5) yes . . .
C160 N163 C165 120.5(6) yes . . .
C164 N163 C165 118.3(5) yes . . .
O1 C2 C3 125.7(5) yes . . .
O1 C2 C14 129.3(4) yes . . .
C3 C2 C14 105.0(4) yes . . .
C2 C3 C4 127.4(5) yes . . .
C2 C3 C8 109.9(4) yes . . .
C4 C3 C8 122.6(5) yes . . .
C3 C4 C5 117.9(5) yes . . .
C4 C5 C6 119.4(5) yes . . .
C5 C6 C7 122.2(5) yes . . .
C6 C7 C8 118.9(5) yes . . .
C3 C8 C7 118.9(5) yes . . .
C3 C8 C9 108.9(4) yes . . .
C7 C8 C9 132.1(5) yes . . .
C8 C9 C10 129.4(4) yes . . .
C8 C9 C14 108.8(5) yes . . .
C10 C9 C14 121.6(4) yes . . .
C9 C10 C11 116.8(4) yes . . .
C9 C10 C25 120.2(4) yes . . .
C11 C10 C25 123.0(5) yes . . .
C10 C11 C12 120.6(5) yes . . .
C10 C11 C35 120.4(4) yes . . .
C12 C11 C35 118.6(4) yes . . .
C11 C12 C13 123.3(4) yes . . .
C12 C13 C14 115.8(4) yes . . .
C12 C13 C15 117.9(4) yes . . .
C14 C13 C15 126.1(5) yes . . .
C2 C14 C9 107.3(4) yes . . .
C2 C14 C13 131.1(4) yes . . .
C9 C14 C13 121.3(5) yes . . .
C13 C15 C16 124.6(3) yes . . .
C13 C15 C20 118.2(4) yes . . .
C16 C15 C20 117.2(4) yes . . .
C15 C16 C17 120.0(4) yes . . .
C16 C17 C18 123.4(5) yes . . .
C17 C18 C19 116.5(5) yes . . .
C17 C18 C21 121.0(5) yes . . .
C19 C18 C21 122.5(4) yes . . .
C18 C19 C20 121.0(4) yes . . .
C15 C20 C19 121.9(4) yes . . .
C18 C21 C22 111.1(5) yes . . .
C18 C21 C23 107.8(5) yes . . .
C18 C21 C24 111.3(5) yes . . .
C22 C21 C23 111.5(6) yes . . .
C22 C21 C24 108.3(5) yes . . .
C23 C21 C24 106.8(5) yes . . .
C10 C25 C26 119.7(5) yes . . .
C10 C25 C30 121.8(4) yes . . .
C26 C25 C30 118.3(4) yes . . .
C25 C26 C27 120.9(5) yes . . .
C26 C27 C28 121.2(5) yes . . .
C27 C28 C29 116.8(5) yes . . .
C27 C28 C31 120.8(5) yes . . .
C29 C28 C31 122.3(5) yes . . .
C28 C29 C30 122.1(6) yes . . .
C25 C30 C29 120.7(5) yes . . .
C28 C31 C32 111.1(4) yes . . .
C28 C31 C33 108.8(6) yes . . .
C28 C31 C34 111.0(5) yes . . .
C32 C31 C33 110.0(7) yes . . .
C32 C31 C34 104.2(7) yes . . .
C33 C31 C34 111.7(8) yes . . .
C11 C35 C36 121.1(4) yes . . .
C11 C35 C41 119.3(5) yes . . .
C36 C35 C41 119.2(5) yes . . .
C35 C36 C37 123.0(5) yes . . .
C35 C36 C39 123.7(4) yes . . .
C37 C36 C39 113.2(5) yes . . .
N38 C37 C36 174.5(7) yes . . .
N40 C39 C36 177.0(6) yes . . .
C35 C41 C42 117.8(5) yes . . .
C35 C41 C47 116.9(5) yes . . .
C42 C41 C47 125.3(4) yes . . .
C41 C42 C43 124.7(5) yes . . .
C41 C42 C45 122.0(6) yes . . .
C43 C42 C45 113.2(6) yes . . .
N44 C43 C42 175.6(7) yes . . .
N46 C45 C42 173.8(10) yes . . .
C41 C47 C48 120.8(4) yes . . .
C41 C47 C52 123.7(5) yes . . .
C48 C47 C52 115.4(5) yes . . .
C47 C48 C49 123.2(5) yes . . .
C48 C49 C50 120.9(5) yes . . .
N53 C50 C49 121.9(5) yes . . .
N53 C50 C51 121.7(5) yes . . .
C49 C50 C51 116.3(6) yes . . .
C50 C51 C52 121.2(5) yes . . .
C47 C52 C51 122.9(5) yes . . .
O56 C57 C58 125.7(6) yes . . .
O56 C57 C69 129.0(5) yes . . .
C58 C57 C69 105.3(5) yes . . .
C57 C58 C59 129.1(6) yes . . .
C57 C58 C63 109.3(6) yes . . .
C59 C58 C63 121.5(5) yes . . .
C58 C59 C60 118.1(7) yes . . .
C59 C60 C61 121.0(6) yes . . .
C60 C61 C62 121.8(5) yes . . .
C61 C62 C63 117.5(6) yes . . .
C58 C63 C62 120.1(5) yes . . .
C58 C63 C64 107.8(4) yes . . .
C62 C63 C64 132.1(6) yes . . .
C63 C64 C65 128.7(5) yes . . .
C63 C64 C69 109.4(5) yes . . .
C65 C64 C69 121.8(5) yes . . .
C64 C65 C66 116.3(5) yes . . .
C64 C65 C80 119.8(5) yes . . .
C66 C65 C80 123.8(5) yes . . .
C65 C66 C67 120.8(6) yes . . .
C65 C66 C90 120.6(5) yes . . .
C67 C66 C90 118.3(5) yes . . .
C66 C67 C68 123.1(5) yes . . .
C67 C68 C69 115.7(5) yes . . .
C67 C68 C70 117.5(5) yes . . .
C69 C68 C70 126.9(6) yes . . .
C57 C69 C64 107.5(4) yes . . .
C57 C69 C68 130.5(5) yes . . .
C64 C69 C68 121.7(6) yes . . .
C68 C70 C71 122.5(4) yes . . .
C68 C70 C75 119.4(5) yes . . .
C71 C70 C75 118.1(5) yes . . .
C70 C71 C72 120.4(4) yes . . .
C71 C72 C73 121.8(5) yes . . .
C72 C73 C74 116.9(5) yes . . .
C72 C73 C76 119.8(5) yes . . .
C74 C73 C76 123.2(5) yes . . .
C73 C74 C75 121.9(5) yes . . .
C70 C75 C74 120.8(5) yes . . .
C73 C76 C77 110.0(5) yes . . .
C73 C76 C78 109.2(6) yes . . .
C73 C76 C79 112.5(6) yes . . .
C77 C76 C78 108.5(6) yes . . .
C77 C76 C79 107.6(5) yes . . .
C78 C76 C79 109.0(6) yes . . .
C65 C80 C81 119.1(5) yes . . .
C65 C80 C85 122.8(4) yes . . .
C81 C80 C85 118.0(5) yes . . .
C80 C81 C82 121.0(5) yes . . .
C81 C82 C83 122.0(5) yes . . .
C82 C83 C84 117.3(5) yes . . .
C82 C83 C86 121.9(5) yes . . .
C84 C83 C86 120.8(6) yes . . .
C83 C84 C85 120.8(6) yes . . .
C80 C85 C84 120.9(5) yes . . .
C83 C86 C87 107.0(5) yes . . .
C83 C86 C88 112.3(7) yes . . .
C83 C86 C89 112.4(4) yes . . .
C87 C86 C88 108.5(7) yes . . .
C87 C86 C89 108.8(7) yes . . .
C88 C86 C89 107.8(6) yes . . .
C66 C90 C91 121.3(4) yes . . .
C66 C90 C96 116.9(5) yes . . .
C91 C90 C96 121.2(5) yes . . .
C90 C91 C92 122.4(6) yes . . .
C90 C91 C94 122.4(4) yes . . .
C92 C91 C94 115.1(6) yes . . .
N93 C92 C91 177.4(8) yes . . .
N95 C94 C91 178.1(6) yes . . .
C90 C96 C97 118.4(5) yes . . .
C90 C96 C102 117.6(5) yes . . .
C97 C96 C102 124.0(4) yes . . .
C96 C97 C98 124.0(4) yes . . .
C96 C97 C100 122.0(5) yes . . .
C98 C97 C100 114.0(5) yes . . .
N99 C98 C97 177.7(6) yes . . .
N101 C100 C97 177.1(7) yes . . .
C96 C102 C103 123.6(5) yes . . .
C96 C102 C107 120.7(5) yes . . .
C103 C102 C107 115.7(5) yes . . .
C102 C103 C104 121.2(6) yes . . .
C103 C104 C105 123.0(7) yes . . .
N108 C105 C104 122.2(8) yes . . .
N108 C105 C106 121.9(9) yes . . .
C104 C105 C106 115.9(7) yes . . .
C105 C106 C107 122.3(8) yes . . .
C102 C107 C106 121.8(6) yes . . .
O111 C112 C113 126.4(6) yes . . .
O111 C112 C124 127.7(5) yes . . .
C113 C112 C124 105.8(5) yes . . .
C112 C113 C114 127.9(6) yes . . .
C112 C113 C118 109.7(5) yes . . .
C114 C113 C118 122.4(5) yes . . .
C113 C114 C115 118.3(6) yes . . .
C114 C115 C116 120.4(7) yes . . .
C115 C116 C117 121.5(5) yes . . .
C116 C117 C118 118.3(6) yes . . .
C113 C118 C117 119.1(5) yes . . .
C113 C118 C119 108.7(4) yes . . .
C117 C118 C119 132.2(6) yes . . .
C118 C119 C120 130.3(4) yes . . .
C118 C119 C124 108.2(5) yes . . .
C120 C119 C124 121.4(5) yes . . .
C119 C120 C121 116.7(4) yes . . .
C119 C120 C135 122.8(5) yes . . .
C121 C120 C135 120.5(6) yes . . .
C120 C121 C122 120.9(6) yes . . .
C120 C121 C145 122.3(4) yes . . .
C122 C121 C145 116.7(5) yes . . .
C121 C122 C123 122.3(5) yes . . .
C122 C123 C124 116.7(4) yes . . .
C122 C123 C125 118.9(5) yes . . .
C124 C123 C125 124.4(6) yes . . .
C112 C124 C119 107.5(4) yes . . .
C112 C124 C123 130.5(4) yes . . .
C119 C124 C123 121.9(6) yes . . .
C123 C125 C126 119.5(5) yes . . .
C123 C125 C130 122.0(5) yes . . .
C126 C125 C130 118.3(4) yes . . .
C125 C126 C127 120.1(6) yes . . .
C126 C127 C128 122.4(5) yes . . .
C127 C128 C129 117.1(4) yes . . .
C127 C128 C131 122.2(5) yes . . .
C129 C128 C131 120.6(5) yes . . .
C128 C129 C130 120.8(6) yes . . .
C125 C130 C129 121.3(5) yes . . .
C128 C131 C132 111.7(4) yes . . .
C128 C131 C133 107.3(4) yes . . .
C128 C131 C134 111.8(5) yes . . .
C132 C131 C133 108.2(5) yes . . .
C132 C131 C134 107.8(5) yes . . .
C133 C131 C134 109.9(5) yes . . .
C120 C135 C136 118.9(5) yes . . .
C120 C135 C140 122.0(4) yes . . .
C136 C135 C140 119.1(4) yes . . .
C135 C136 C137 119.1(5) yes . . .
C136 C137 C138 122.6(4) yes . . .
C137 C138 C139 117.9(5) yes . . .
C137 C138 C141 119.9(4) yes . . .
C139 C138 C141 122.3(5) yes . . .
C138 C139 C140 120.4(5) yes . . .
C135 C140 C139 120.8(4) yes . . .
C138 C141 C142 108.2(4) yes . . .
C138 C141 C143 113.0(4) yes . . .
C138 C141 C144 109.8(6) yes . . .
C142 C141 C143 109.1(7) yes . . .
C142 C141 C144 108.7(5) yes . . .
C143 C141 C144 108.0(5) yes . . .
C121 C145 C146 121.0(4) yes . . .
C121 C145 C151 119.1(5) yes . . .
C146 C145 C151 119.5(6) yes . . .
C145 C146 C147 125.1(6) yes . . .
C145 C146 C149 121.6(5) yes . . .
C147 C146 C149 113.3(6) yes . . .
N148 C147 C146 177.1(9) yes . . .
N150 C149 C146 177.7(5) yes . . .
C145 C151 C152 117.4(4) yes . . .
C145 C151 C157 118.5(5) yes . . .
C152 C151 C157 123.9(4) yes . . .
C151 C152 C153 124.0(4) yes . . .
C151 C152 C155 121.9(4) yes . . .
C153 C152 C155 113.9(5) yes . . .
N154 C153 C152 177.9(8) yes . . .
N156 C155 C152 175.7(8) yes . . .
C151 C157 C158 123.2(4) yes . . .
C151 C157 C162 120.6(4) yes . . .
C158 C157 C162 116.0(4) yes . . .
C157 C158 C159 121.7(4) yes . . .
C158 C159 C160 122.7(5) yes . . .
N163 C160 C159 122.5(5) yes . . .
N163 C160 C161 121.3(5) yes . . .
C159 C160 C161 116.2(4) yes . . .
C160 C161 C162 120.8(5) yes . . .
C157 C162 C161 122.3(4) yes . . .
C3 C4 H4 121.035 no . . .
C5 C4 H4 121.020 no . . .
C4 C5 H5 120.272 no . . .
C6 C5 H5 120.304 no . . .
C5 C6 H6 118.934 no . . .
C7 C6 H6 118.895 no . . .
C6 C7 H7 120.575 no . . .
C8 C7 H7 120.563 no . . .
C11 C12 H12 118.339 no . . .
C13 C12 H12 118.341 no . . .
C15 C16 H16 120.019 no . . .
C17 C16 H16 120.003 no . . .
C16 C17 H17 118.288 no . . .
C18 C17 H17 118.312 no . . .
C18 C19 H19 119.466 no . . .
C20 C19 H19 119.507 no . . .
C15 C20 H20 119.075 no . . .
C19 C20 H20 119.056 no . . .
C21 C22 H22A 109.490 no . . .
C21 C22 H22B 109.476 no . . .
C21 C22 H22C 109.474 no . . .
H22A C22 H22B 109.477 no . . .
H22A C22 H22C 109.469 no . . .
H22B C22 H22C 109.442 no . . .
C21 C23 H23A 109.456 no . . .
C21 C23 H23B 109.456 no . . .
C21 C23 H23C 109.461 no . . .
H23A C23 H23B 109.503 no . . .
H23A C23 H23C 109.470 no . . .
H23B C23 H23C 109.481 no . . .
C21 C24 H24A 109.463 no . . .
C21 C24 H24B 109.483 no . . .
C21 C24 H24C 109.477 no . . .
H24A C24 H24B 109.452 no . . .
H24A C24 H24C 109.465 no . . .
H24B C24 H24C 109.488 no . . .
C25 C26 H26 119.544 no . . .
C27 C26 H26 119.545 no . . .
C26 C27 H27 119.390 no . . .
C28 C27 H27 119.403 no . . .
C28 C29 H29 118.966 no . . .
C30 C29 H29 118.966 no . . .
C25 C30 H30 119.655 no . . .
C29 C30 H30 119.664 no . . .
C31 C32 H32A 109.466 no . . .
C31 C32 H32B 109.486 no . . .
C31 C32 H32C 109.446 no . . .
H32A C32 H32B 109.511 no . . .
H32A C32 H32C 109.467 no . . .
H32B C32 H32C 109.451 no . . .
C31 C33 H33A 109.492 no . . .
C31 C33 H33B 109.497 no . . .
C31 C33 H33C 109.464 no . . .
H33A C33 H33B 109.483 no . . .
H33A C33 H33C 109.445 no . . .
H33B C33 H33C 109.445 no . . .
C31 C34 H34A 109.483 no . . .
C31 C34 H34B 109.470 no . . .
C31 C34 H34C 109.487 no . . .
H34A C34 H34B 109.450 no . . .
H34A C34 H34C 109.485 no . . .
H34B C34 H34C 109.453 no . . .
C47 C48 H48 118.374 no . . .
C49 C48 H48 118.399 no . . .
C48 C49 H49 119.554 no . . .
C50 C49 H49 119.587 no . . .
C50 C51 H51 119.376 no . . .
C52 C51 H51 119.379 no . . .
C47 C52 H52 118.578 no . . .
C51 C52 H52 118.541 no . . .
N53 C54 H54A 109.470 no . . .
N53 C54 H54B 109.476 no . . .
N53 C54 H54C 109.477 no . . .
H54A C54 H54B 109.454 no . . .
H54A C54 H54C 109.479 no . . .
H54B C54 H54C 109.471 no . . .
N53 C55 H55A 109.479 no . . .
N53 C55 H55B 109.471 no . . .
N53 C55 H55C 109.476 no . . .
H55A C55 H55B 109.457 no . . .
H55A C55 H55C 109.483 no . . .
H55B C55 H55C 109.462 no . . .
C58 C59 H59 120.991 no . . .
C60 C59 H59 120.957 no . . .
C59 C60 H60 119.512 no . . .
C61 C60 H60 119.504 no . . .
C60 C61 H61 119.130 no . . .
C62 C61 H61 119.105 no . . .
C61 C62 H62 121.240 no . . .
C63 C62 H62 121.249 no . . .
C66 C67 H67 118.453 no . . .
C68 C67 H67 118.445 no . . .
C70 C71 H71 119.806 no . . .
C72 C71 H71 119.766 no . . .
C71 C72 H72 119.074 no . . .
C73 C72 H72 119.080 no . . .
C73 C74 H74 119.060 no . . .
C75 C74 H74 119.034 no . . .
C70 C75 H75 119.611 no . . .
C74 C75 H75 119.600 no . . .
C76 C77 H77A 109.470 no . . .
C76 C77 H77B 109.493 no . . .
C76 C77 H77C 109.475 no . . .
H77A C77 H77B 109.467 no . . .
H77A C77 H77C 109.476 no . . .
H77B C77 H77C 109.447 no . . .
C76 C78 H78A 109.476 no . . .
C76 C78 H78B 109.465 no . . .
C76 C78 H78C 109.493 no . . .
H78A C78 H78B 109.452 no . . .
H78A C78 H78C 109.467 no . . .
H78B C78 H78C 109.474 no . . .
C76 C79 H79A 109.453 no . . .
C76 C79 H79B 109.469 no . . .
C76 C79 H79C 109.471 no . . .
H79A C79 H79B 109.480 no . . .
H79A C79 H79C 109.470 no . . .
H79B C79 H79C 109.485 no . . .
C80 C81 H81 119.492 no . . .
C82 C81 H81 119.464 no . . .
C81 C82 H82 119.021 no . . .
C83 C82 H82 119.026 no . . .
C83 C84 H84 119.597 no . . .
C85 C84 H84 119.617 no . . .
C80 C85 H85 119.526 no . . .
C84 C85 H85 119.571 no . . .
C86 C87 H87A 109.467 no . . .
C86 C87 H87B 109.478 no . . .
C86 C87 H87C 109.462 no . . .
H87A C87 H87B 109.476 no . . .
H87A C87 H87C 109.467 no . . .
H87B C87 H87C 109.477 no . . .
C86 C88 H88A 109.468 no . . .
C86 C88 H88B 109.467 no . . .
C86 C88 H88C 109.491 no . . .
H88A C88 H88B 109.471 no . . .
H88A C88 H88C 109.453 no . . .
H88B C88 H88C 109.478 no . . .
C86 C89 H89A 109.464 no . . .
C86 C89 H89B 109.483 no . . .
C86 C89 H89C 109.484 no . . .
H89A C89 H89B 109.458 no . . .
H89A C89 H89C 109.464 no . . .
H89B C89 H89C 109.475 no . . .
C102 C103 H103 119.408 no . . .
C104 C103 H103 119.392 no . . .
C103 C104 H104 118.514 no . . .
C105 C104 H104 118.524 no . . .
C105 C106 H106 118.861 no . . .
C107 C106 H106 118.841 no . . .
C102 C107 H107 119.111 no . . .
C106 C107 H107 119.121 no . . .
N108 C109 H10A 109.473 no . . .
N108 C109 H10B 109.462 no . . .
N108 C109 H10C 109.482 no . . .
H10A C109 H10B 109.450 no . . .
H10A C109 H10C 109.482 no . . .
H10B C109 H10C 109.478 no . . .
N108 C110 H11A 109.455 no . . .
N108 C110 H11B 109.473 no . . .
N108 C110 H11C 109.484 no . . .
H11A C110 H11B 109.474 no . . .
H11A C110 H11C 109.477 no . . .
H11B C110 H11C 109.464 no . . .
C113 C114 H114 120.860 no . . .
C115 C114 H114 120.861 no . . .
C114 C115 H115 119.808 no . . .
C116 C115 H115 119.796 no . . .
C115 C116 H116 119.255 no . . .
C117 C116 H116 119.249 no . . .
C116 C117 H117 120.837 no . . .
C118 C117 H117 120.873 no . . .
C121 C122 H122 118.858 no . . .
C123 C122 H122 118.825 no . . .
C125 C126 H126 119.959 no . . .
C127 C126 H126 119.952 no . . .
C126 C127 H127 118.819 no . . .
C128 C127 H127 118.820 no . . .
C128 C129 H129 119.584 no . . .
C130 C129 H129 119.593 no . . .
C125 C130 H130 119.373 no . . .
C129 C130 H130 119.375 no . . .
C131 C132 H13A 109.508 no . . .
C131 C132 H13B 109.448 no . . .
C131 C132 H13C 109.498 no . . .
H13A C132 H13B 109.443 no . . .
H13A C132 H13C 109.492 no . . .
H13B C132 H13C 109.439 no . . .
C131 C133 H13D 109.455 no . . .
C131 C133 H13E 109.501 no . . .
C131 C133 H13F 109.503 no . . .
H13D C133 H13E 109.447 no . . .
H13D C133 H13F 109.438 no . . .
H13E C133 H13F 109.483 no . . .
C131 C134 H13G 109.462 no . . .
C131 C134 H13H 109.483 no . . .
C131 C134 H13I 109.466 no . . .
H13G C134 H13H 109.482 no . . .
H13G C134 H13I 109.476 no . . .
H13H C134 H13I 109.458 no . . .
C135 C136 H136 120.449 no . . .
C137 C136 H136 120.453 no . . .
C136 C137 H137 118.670 no . . .
C138 C137 H137 118.695 no . . .
C138 C139 H139 119.811 no . . .
C140 C139 H139 119.823 no . . .
C135 C140 H140 119.640 no . . .
C139 C140 H140 119.593 no . . .
C141 C142 H14A 109.468 no . . .
C141 C142 H14B 109.449 no . . .
C141 C142 H14C 109.447 no . . .
H14A C142 H14B 109.510 no . . .
H14A C142 H14C 109.497 no . . .
H14B C142 H14C 109.457 no . . .
C141 C143 H14D 109.473 no . . .
C141 C143 H14E 109.464 no . . .
C141 C143 H14F 109.480 no . . .
H14D C143 H14E 109.463 no . . .
H14D C143 H14F 109.480 no . . .
H14E C143 H14F 109.469 no . . .
C141 C144 H14G 109.478 no . . .
C141 C144 H14H 109.481 no . . .
C141 C144 H14I 109.473 no . . .
H14G C144 H14H 109.465 no . . .
H14G C144 H14I 109.470 no . . .
H14H C144 H14I 109.460 no . . .
C157 C158 H158 119.157 no . . .
C159 C158 H158 119.164 no . . .
C158 C159 H159 118.632 no . . .
C160 C159 H159 118.619 no . . .
C160 C161 H161 119.583 no . . .
C162 C161 H161 119.592 no . . .
C157 C162 H162 118.859 no . . .
C161 C162 H162 118.853 no . . .
N163 C164 H16A 109.478 no . . .
N163 C164 H16B 109.463 no . . .
N163 C164 H16C 109.478 no . . .
H16A C164 H16B 109.468 no . . .
H16A C164 H16C 109.476 no . . .
H16B C164 H16C 109.464 no . . .
N163 C165 H16D 109.461 no . . .
N163 C165 H16E 109.484 no . . .
N163 C165 H16F 109.464 no . . .
H16D C165 H16E 109.471 no . . .
H16D C165 H16F 109.452 no . . .
H16E C165 H16F 109.495 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C54 N53 C50 C49 0.3(8) no . . . .
C54 N53 C50 C51 179.0(5) no . . . .
C55 N53 C50 C49 178.9(6) no . . . .
C55 N53 C50 C51 -2.4(9) no . . . .
C109 N108 C105 C104 -0.8(14) no . . . .
C109 N108 C105 C106 178.8(9) no . . . .
C110 N108 C105 C104 177.6(9) no . . . .
C110 N108 C105 C106 -2.8(13) no . . . .
C164 N163 C160 C159 6.8(12) no . . . .
C164 N163 C160 C161 -175.0(7) no . . . .
C165 N163 C160 C159 179.6(8) no . . . .
C165 N163 C160 C161 -2.2(12) no . . . .
O1 C2 C3 C4 -2.1(7) no . . . .
O1 C2 C3 C8 176.9(4) no . . . .
O1 C2 C14 C9 -175.2(5) no . . . .
O1 C2 C14 C13 -1.3(8) no . . . .
C3 C2 C14 C9 2.5(4) no . . . .
C3 C2 C14 C13 176.4(4) no . . . .
C14 C2 C3 C4 -179.9(4) no . . . .
C14 C2 C3 C8 -0.8(4) no . . . .
C2 C3 C4 C5 178.4(4) no . . . .
C2 C3 C8 C7 -179.4(3) no . . . .
C2 C3 C8 C9 -1.0(5) no . . . .
C4 C3 C8 C7 -0.3(6) no . . . .
C4 C3 C8 C9 178.1(4) no . . . .
C8 C3 C4 C5 -0.5(7) no . . . .
C3 C4 C5 C6 1.5(7) no . . . .
C4 C5 C6 C7 -1.7(7) no . . . .
C5 C6 C7 C8 0.9(7) no . . . .
C6 C7 C8 C3 0.1(6) no . . . .
C6 C7 C8 C9 -177.7(4) no . . . .
C3 C8 C9 C10 -173.1(4) no . . . .
C3 C8 C9 C14 2.7(5) no . . . .
C7 C8 C9 C10 5.0(8) no . . . .
C7 C8 C9 C14 -179.3(4) no . . . .
C8 C9 C10 C11 -178.9(4) no . . . .
C8 C9 C10 C25 0.9(7) no . . . .
C8 C9 C14 C2 -3.1(4) no . . . .
C8 C9 C14 C13 -177.8(3) no . . . .
C10 C9 C14 C2 173.0(4) no . . . .
C10 C9 C14 C13 -1.6(7) no . . . .
C14 C9 C10 C11 5.9(6) no . . . .
C14 C9 C10 C25 -174.3(4) no . . . .
C9 C10 C11 C12 -3.8(6) no . . . .
C9 C10 C11 C35 -176.4(4) no . . . .
C9 C10 C25 C26 76.9(5) no . . . .
C9 C10 C25 C30 -98.0(6) no . . . .
C11 C10 C25 C26 -103.3(6) no . . . .
C11 C10 C25 C30 81.8(5) no . . . .
C25 C10 C11 C12 176.4(4) no . . . .
C25 C10 C11 C35 3.8(7) no . . . .
C10 C11 C12 C13 -2.7(7) no . . . .
C10 C11 C35 C36 -135.1(4) no . . . .
C10 C11 C35 C41 51.8(6) no . . . .
C12 C11 C35 C36 52.2(6) no . . . .
C12 C11 C35 C41 -120.9(5) no . . . .
C35 C11 C12 C13 170.0(4) no . . . .
C11 C12 C13 C14 6.9(6) no . . . .
C11 C12 C13 C15 -169.5(4) no . . . .
C12 C13 C14 C2 -177.9(4) no . . . .
C12 C13 C14 C9 -4.7(6) no . . . .
C12 C13 C15 C16 -142.8(5) no . . . .
C12 C13 C15 C20 37.9(7) no . . . .
C14 C13 C15 C16 41.3(8) no . . . .
C14 C13 C15 C20 -138.1(4) no . . . .
C15 C13 C14 C2 -1.9(7) no . . . .
C15 C13 C14 C9 171.4(4) no . . . .
C13 C15 C16 C17 -178.2(5) no . . . .
C13 C15 C20 C19 179.1(5) no . . . .
C16 C15 C20 C19 -0.3(9) no . . . .
C20 C15 C16 C17 1.1(9) no . . . .
C15 C16 C17 C18 -0.6(10) no . . . .
C16 C17 C18 C19 -0.8(9) no . . . .
C16 C17 C18 C21 176.0(5) no . . . .
C17 C18 C19 C20 1.6(9) no . . . .
C17 C18 C21 C22 45.2(8) no . . . .
C17 C18 C21 C23 -77.2(6) no . . . .
C17 C18 C21 C24 166.0(5) no . . . .
C19 C18 C21 C22 -138.2(5) no . . . .
C19 C18 C21 C23 99.4(6) no . . . .
C19 C18 C21 C24 -17.4(8) no . . . .
C21 C18 C19 C20 -175.2(5) no . . . .
C18 C19 C20 C15 -1.1(9) no . . . .
C10 C25 C26 C27 -175.1(4) no . . . .
C10 C25 C30 C29 173.4(4) no . . . .
C26 C25 C30 C29 -1.6(7) no . . . .
C30 C25 C26 C27 0.1(7) no . . . .
C25 C26 C27 C28 1.1(8) no . . . .
C26 C27 C28 C29 -0.8(7) no . . . .
C26 C27 C28 C31 175.8(4) no . . . .
C27 C28 C29 C30 -0.8(8) no . . . .
C27 C28 C31 C32 35.9(8) no . . . .
C27 C28 C31 C33 -85.4(5) no . . . .
C27 C28 C31 C34 151.3(4) no . . . .
C29 C28 C31 C32 -147.7(5) no . . . .
C29 C28 C31 C33 91.0(7) no . . . .
C29 C28 C31 C34 -32.3(7) no . . . .
C31 C28 C29 C30 -177.3(5) no . . . .
C28 C29 C30 C25 2.0(9) no . . . .
C11 C35 C36 C37 7.4(7) no . . . .
C11 C35 C36 C39 -169.9(4) no . . . .
C11 C35 C41 C42 -130.0(5) no . . . .
C11 C35 C41 C47 50.0(5) no . . . .
C36 C35 C41 C42 56.8(6) no . . . .
C36 C35 C41 C47 -123.2(5) no . . . .
C41 C35 C36 C37 -179.5(4) no . . . .
C41 C35 C36 C39 3.2(7) no . . . .
C35 C41 C42 C43 9.8(7) no . . . .
C35 C41 C42 C45 -168.1(4) no . . . .
C35 C41 C47 C48 26.9(6) no . . . .
C35 C41 C47 C52 -151.4(4) no . . . .
C42 C41 C47 C48 -153.1(4) no . . . .
C42 C41 C47 C52 28.5(7) no . . . .
C47 C41 C42 C43 -170.2(4) no . . . .
C47 C41 C42 C45 11.9(8) no . . . .
C41 C47 C48 C49 -178.6(4) no . . . .
C41 C47 C52 C51 177.5(4) no . . . .
C48 C47 C52 C51 -0.9(6) no . . . .
C52 C47 C48 C49 -0.1(6) no . . . .
C47 C48 C49 C50 1.8(7) no . . . .
C48 C49 C50 N53 176.5(4) no . . . .
C48 C49 C50 C51 -2.3(7) no . . . .
N53 C50 C51 C52 -177.5(5) no . . . .
C49 C50 C51 C52 1.3(7) no . . . .
C50 C51 C52 C47 0.3(8) no . . . .
O56 C57 C58 C59 -5.9(8) no . . . .
O56 C57 C58 C63 177.3(4) no . . . .
O56 C57 C69 C64 -172.5(4) no . . . .
O56 C57 C69 C68 1.8(8) no . . . .
C58 C57 C69 C64 6.1(4) no . . . .
C58 C57 C69 C68 -179.5(4) no . . . .
C69 C57 C58 C59 175.4(4) no . . . .
C69 C57 C58 C63 -1.4(5) no . . . .
C57 C58 C59 C60 -174.4(4) no . . . .
C57 C58 C63 C62 173.8(4) no . . . .
C57 C58 C63 C64 -3.6(5) no . . . .
C59 C58 C63 C62 -3.3(7) no . . . .
C59 C58 C63 C64 179.3(4) no . . . .
C63 C58 C59 C60 2.1(7) no . . . .
C58 C59 C60 C61 0.8(8) no . . . .
C59 C60 C61 C62 -2.5(8) no . . . .
C60 C61 C62 C63 1.3(7) no . . . .
C61 C62 C63 C58 1.5(6) no . . . .
C61 C62 C63 C64 178.2(4) no . . . .
C58 C63 C64 C65 -170.6(4) no . . . .
C58 C63 C64 C69 7.7(5) no . . . .
C62 C63 C64 C65 12.4(8) no . . . .
C62 C63 C64 C69 -169.3(4) no . . . .
C63 C64 C65 C66 -174.6(4) no . . . .
C63 C64 C65 C80 9.1(7) no . . . .
C63 C64 C69 C57 -8.5(5) no . . . .
C63 C64 C69 C68 176.6(4) no . . . .
C65 C64 C69 C57 170.0(4) no . . . .
C65 C64 C69 C68 -5.0(7) no . . . .
C69 C64 C65 C66 7.3(7) no . . . .
C69 C64 C65 C80 -169.0(4) no . . . .
C64 C65 C66 C67 -3.2(6) no . . . .
C64 C65 C66 C90 -176.6(4) no . . . .
C64 C65 C80 C81 67.8(5) no . . . .
C64 C65 C80 C85 -108.7(6) no . . . .
C66 C65 C80 C81 -108.2(6) no . . . .
C66 C65 C80 C85 75.3(5) no . . . .
C80 C65 C66 C67 172.9(4) no . . . .
C80 C65 C66 C90 -0.5(7) no . . . .
C65 C66 C67 C68 -3.5(7) no . . . .
C65 C66 C90 C91 -134.8(4) no . . . .
C65 C66 C90 C96 54.5(6) no . . . .
C67 C66 C90 C91 51.7(6) no . . . .
C67 C66 C90 C96 -119.0(5) no . . . .
C90 C66 C67 C68 170.1(4) no . . . .
C66 C67 C68 C69 5.9(7) no . . . .
C66 C67 C68 C70 -174.7(4) no . . . .
C67 C68 C69 C57 -175.4(4) no . . . .
C67 C68 C69 C64 -1.7(6) no . . . .
C67 C68 C70 C71 -136.7(5) no . . . .
C67 C68 C70 C75 40.9(7) no . . . .
C69 C68 C70 C71 42.7(8) no . . . .
C69 C68 C70 C75 -139.7(5) no . . . .
C70 C68 C69 C57 5.2(8) no . . . .
C70 C68 C69 C64 178.9(4) no . . . .
C68 C70 C71 C72 177.8(6) no . . . .
C68 C70 C75 C74 -178.4(6) no . . . .
C71 C70 C75 C74 -0.7(10) no . . . .
C75 C70 C71 C72 0.2(10) no . . . .
C70 C71 C72 C73 -0.2(11) no . . . .
C71 C72 C73 C74 0.8(10) no . . . .
C71 C72 C73 C76 -179.9(6) no . . . .
C72 C73 C74 C75 -1.4(10) no . . . .
C72 C73 C76 C77 52.6(9) no . . . .
C72 C73 C76 C78 -66.3(7) no . . . .
C72 C73 C76 C79 172.5(6) no . . . .
C74 C73 C76 C77 -128.0(7) no . . . .
C74 C73 C76 C78 113.0(7) no . . . .
C74 C73 C76 C79 -8.1(10) no . . . .
C76 C73 C74 C75 179.3(6) no . . . .
C73 C74 C75 C70 1.4(11) no . . . .
C65 C80 C81 C82 -176.3(4) no . . . .
C65 C80 C85 C84 175.3(4) no . . . .
C81 C80 C85 C84 -1.2(7) no . . . .
C85 C80 C81 C82 0.4(7) no . . . .
C80 C81 C82 C83 1.3(8) no . . . .
C81 C82 C83 C84 -2.1(8) no . . . .
C81 C82 C83 C86 179.3(4) no . . . .
C82 C83 C84 C85 1.2(8) no . . . .
C82 C83 C86 C87 93.6(7) no . . . .
C82 C83 C86 C88 -25.4(7) no . . . .
C82 C83 C86 C89 -147.1(5) no . . . .
C84 C83 C86 C87 -85.0(5) no . . . .
C84 C83 C86 C88 156.0(5) no . . . .
C84 C83 C86 C89 34.3(8) no . . . .
C86 C83 C84 C85 179.9(5) no . . . .
C83 C84 C85 C80 0.4(8) no . . . .
C66 C90 C91 C92 10.0(7) no . . . .
C66 C90 C91 C94 -167.3(4) no . . . .
C66 C90 C96 C97 -129.6(5) no . . . .
C66 C90 C96 C102 52.2(5) no . . . .
C91 C90 C96 C97 59.6(6) no . . . .
C91 C90 C96 C102 -118.5(6) no . . . .
C96 C90 C91 C92 -179.7(4) no . . . .
C96 C90 C91 C94 3.0(8) no . . . .
C90 C96 C97 C98 6.2(7) no . . . .
C90 C96 C97 C100 -170.4(4) no . . . .
C90 C96 C102 C103 -148.4(5) no . . . .
C90 C96 C102 C107 33.5(7) no . . . .
C97 C96 C102 C103 33.5(8) no . . . .
C97 C96 C102 C107 -144.6(5) no . . . .
C102 C96 C97 C98 -175.8(4) no . . . .
C102 C96 C97 C100 7.6(8) no . . . .
C96 C102 C103 C104 -175.0(5) no . . . .
C96 C102 C107 C106 175.1(5) no . . . .
C103 C102 C107 C106 -3.1(9) no . . . .
C107 C102 C103 C104 3.2(8) no . . . .
C102 C103 C104 C105 0.3(10) no . . . .
C103 C104 C105 N108 175.8(7) no . . . .
C103 C104 C105 C106 -3.8(11) no . . . .
N108 C105 C106 C107 -175.8(7) no . . . .
C104 C105 C106 C107 3.9(11) no . . . .
C105 C106 C107 C102 -0.4(11) no . . . .
O111 C112 C113 C114 -3.2(7) no . . . .
O111 C112 C113 C118 176.6(4) no . . . .
O111 C112 C124 C119 -177.5(4) no . . . .
O111 C112 C124 C123 0.3(8) no . . . .
C113 C112 C124 C119 -0.0(4) no . . . .
C113 C112 C124 C123 177.7(4) no . . . .
C124 C112 C113 C114 179.3(4) no . . . .
C124 C112 C113 C118 -0.9(4) no . . . .
C112 C113 C114 C115 176.8(4) no . . . .
C112 C113 C118 C117 -177.2(3) no . . . .
C112 C113 C118 C119 1.5(5) no . . . .
C114 C113 C118 C117 2.6(6) no . . . .
C114 C113 C118 C119 -178.7(4) no . . . .
C118 C113 C114 C115 -2.9(7) no . . . .
C113 C114 C115 C116 0.9(7) no . . . .
C114 C115 C116 C117 1.4(8) no . . . .
C115 C116 C117 C118 -1.7(7) no . . . .
C116 C117 C118 C113 -0.3(6) no . . . .
C116 C117 C118 C119 -178.5(4) no . . . .
C113 C118 C119 C120 -178.4(4) no . . . .
C113 C118 C119 C124 -1.5(4) no . . . .
C117 C118 C119 C120 -0.0(8) no . . . .
C117 C118 C119 C124 176.9(4) no . . . .
C118 C119 C120 C121 174.0(4) no . . . .
C118 C119 C120 C135 -6.5(7) no . . . .
C118 C119 C124 C112 0.9(4) no . . . .
C118 C119 C124 C123 -177.1(3) no . . . .
C120 C119 C124 C112 178.2(3) no . . . .
C120 C119 C124 C123 0.2(6) no . . . .
C124 C119 C120 C121 -2.6(6) no . . . .
C124 C119 C120 C135 176.9(3) no . . . .
C119 C120 C121 C122 1.6(6) no . . . .
C119 C120 C121 C145 178.6(3) no . . . .
C119 C120 C135 C136 -73.5(5) no . . . .
C119 C120 C135 C140 108.0(6) no . . . .
C121 C120 C135 C136 106.0(5) no . . . .
C121 C120 C135 C140 -72.6(5) no . . . .
C135 C120 C121 C122 -177.9(3) no . . . .
C135 C120 C121 C145 -0.9(6) no . . . .
C120 C121 C122 C123 1.8(6) no . . . .
C120 C121 C145 C146 136.5(4) no . . . .
C120 C121 C145 C151 -51.1(5) no . . . .
C122 C121 C145 C146 -46.4(5) no . . . .
C122 C121 C145 C151 126.0(4) no . . . .
C145 C121 C122 C123 -175.3(3) no . . . .
C121 C122 C123 C124 -4.2(6) no . . . .
C121 C122 C123 C125 174.9(3) no . . . .
C122 C123 C124 C112 -174.3(4) no . . . .
C122 C123 C124 C119 3.2(6) no . . . .
C122 C123 C125 C126 43.9(5) no . . . .
C122 C123 C125 C130 -131.8(5) no . . . .
C124 C123 C125 C126 -137.1(4) no . . . .
C124 C123 C125 C130 47.2(5) no . . . .
C125 C123 C124 C112 6.7(7) no . . . .
C125 C123 C124 C119 -175.8(3) no . . . .
C123 C125 C126 C127 -176.8(4) no . . . .
C123 C125 C130 C129 177.8(4) no . . . .
C126 C125 C130 C129 2.0(7) no . . . .
C130 C125 C126 C127 -1.0(7) no . . . .
C125 C126 C127 C128 -0.9(7) no . . . .
C126 C127 C128 C129 1.6(7) no . . . .
C126 C127 C128 C131 178.2(4) no . . . .
C127 C128 C129 C130 -0.5(7) no . . . .
C127 C128 C131 C132 26.2(7) no . . . .
C127 C128 C131 C133 -92.2(5) no . . . .
C127 C128 C131 C134 147.1(4) no . . . .
C129 C128 C131 C132 -157.3(4) no . . . .
C129 C128 C131 C133 84.3(6) no . . . .
C129 C128 C131 C134 -36.3(6) no . . . .
C131 C128 C129 C130 -177.2(4) no . . . .
C128 C129 C130 C125 -1.3(7) no . . . .
C120 C135 C136 C137 -175.7(4) no . . . .
C120 C135 C140 C139 177.3(5) no . . . .
C136 C135 C140 C139 -1.3(8) no . . . .
C140 C135 C136 C137 2.9(8) no . . . .
C135 C136 C137 C138 -1.1(9) no . . . .
C136 C137 C138 C139 -2.3(9) no . . . .
C136 C137 C138 C141 176.9(5) no . . . .
C137 C138 C139 C140 3.9(9) no . . . .
C137 C138 C141 C142 -61.4(7) no . . . .
C137 C138 C141 C143 177.6(5) no . . . .
C137 C138 C141 C144 57.0(6) no . . . .
C139 C138 C141 C142 117.7(5) no . . . .
C139 C138 C141 C143 -3.2(8) no . . . .
C139 C138 C141 C144 -123.9(6) no . . . .
C141 C138 C139 C140 -175.3(5) no . . . .
C138 C139 C140 C135 -2.2(9) no . . . .
C121 C145 C146 C147 -12.3(6) no . . . .
C121 C145 C146 C149 166.8(3) no . . . .
C121 C145 C151 C152 129.9(4) no . . . .
C121 C145 C151 C157 -54.8(5) no . . . .
C146 C145 C151 C152 -57.6(5) no . . . .
C146 C145 C151 C157 117.7(5) no . . . .
C151 C145 C146 C147 175.4(3) no . . . .
C151 C145 C146 C149 -5.6(6) no . . . .
C145 C151 C152 C153 -7.5(8) no . . . .
C145 C151 C152 C155 166.7(4) no . . . .
C145 C151 C157 C158 151.7(5) no . . . .
C145 C151 C157 C162 -33.3(8) no . . . .
C152 C151 C157 C158 -33.4(9) no . . . .
C152 C151 C157 C162 141.6(5) no . . . .
C157 C151 C152 C153 177.5(5) no . . . .
C157 C151 C152 C155 -8.3(8) no . . . .
C151 C157 C158 C159 174.2(5) no . . . .
C151 C157 C162 C161 -171.8(5) no . . . .
C158 C157 C162 C161 3.6(9) no . . . .
C162 C157 C158 C159 -1.0(9) no . . . .
C157 C158 C159 C160 -3.7(10) no . . . .
C158 C159 C160 N163 -176.2(6) no . . . .
C158 C159 C160 C161 5.6(10) no . . . .
N163 C160 C161 C162 178.8(6) no . . . .
C159 C160 C161 C162 -2.9(10) no . . . .
C160 C161 C162 C157 -1.7(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C4 3.028(6) no . .
O1 C8 3.495(6) no . .
O1 C9 3.533(7) no . .
O1 C13 3.203(7) no . .
O1 C15 3.281(6) no . .
O1 C16 2.927(6) no . .
O56 C59 3.083(7) no . .
O56 C63 3.514(7) no . .
O56 C64 3.515(8) no . .
O56 C68 3.172(9) no . .
O56 C70 3.256(8) no . .
O56 C71 2.987(8) no . .
O111 C114 3.051(6) no . .
O111 C118 3.513(6) no . .
O111 C119 3.547(7) no . .
O111 C123 3.156(8) no . .
O111 C125 3.163(7) no . .
O111 C130 2.939(6) no . .
N38 C12 3.577(9) no . .
N38 C35 3.575(7) no . .
N38 C39 3.392(7) no . .
N40 C35 3.549(9) no . .
N40 C37 3.412(7) no . .
N40 C42 3.499(8) no . .
N40 C43 3.435(8) no . .
N44 C30 3.549(11) no . .
N44 C36 3.592(10) no . .
N44 C39 3.458(9) no . .
N44 C41 3.554(12) no . .
N44 C45 3.343(11) no . .
N46 C41 3.555(7) no . .
N46 C43 3.350(8) no . .
N46 C52 3.477(11) no . .
N93 C67 3.493(11) no . .
N93 C90 3.491(7) no . .
N93 C94 3.449(8) no . .
N95 C90 3.506(10) no . .
N95 C92 3.440(9) no . .
N95 C97 3.545(8) no . .
N95 C98 3.472(7) no . .
N99 C84 3.554(9) no . .
N99 C85 3.432(10) no . .
N99 C91 3.577(8) no . .
N99 C94 3.459(7) no . .
N99 C96 3.540(9) no . .
N99 C100 3.402(7) no . .
N101 C96 3.504(7) no . .
N101 C98 3.393(6) no . .
N101 C103 3.335(10) no . .
N148 C122 3.511(9) no . .
N148 C145 3.548(7) no . .
N148 C149 3.410(8) no . .
N150 C145 3.495(10) no . .
N150 C147 3.421(9) no . .
N150 C151 3.571(9) no . .
N150 C152 3.440(8) no . .
N150 C153 3.419(8) no . .
N154 C139 3.396(10) no . .
N154 C140 3.406(11) no . .
N154 C146 3.494(8) no . .
N154 C149 3.404(7) no . .
N154 C151 3.543(8) no . .
N154 C155 3.406(7) no . .
N156 C151 3.513(7) no . .
N156 C153 3.379(6) no . .
N156 C158 3.361(9) no . .
C2 C15 3.282(6) no . .
C2 C16 3.360(7) no . .
C3 C6 2.729(7) no . .
C4 C7 2.801(9) no . .
C5 C8 2.783(8) no . .
C7 C10 3.300(7) no . .
C7 C25 3.132(8) no . .
C7 C26 3.300(7) no . .
C7 C30 3.599(10) no . .
C8 C25 3.083(8) no . .
C8 C26 3.520(7) no . .
C9 C12 2.754(6) no . .
C9 C26 3.249(6) no . .
C9 C30 3.418(9) no . .
C10 C13 2.878(7) no . .
C10 C41 3.133(6) no . .
C10 C47 3.534(5) no . .
C11 C14 2.775(8) no . .
C11 C26 3.508(6) no . .
C11 C30 3.367(7) no . .
C11 C37 2.936(9) no . .
C11 C47 3.066(5) no . .
C11 C48 3.142(6) no . .
C12 C20 2.908(7) no . .
C12 C36 3.043(9) no . .
C12 C37 3.036(9) no . .
C12 C48 3.338(5) no . .
C14 C16 3.212(6) no . .
C15 C18 2.845(7) no . .
C16 C19 2.767(6) no . .
C17 C20 2.724(7) no . .
C17 C22 2.969(7) no . .
C17 C23 3.189(10) no . .
C19 C23 3.408(12) no . .
C19 C24 2.885(8) no . .
C25 C28 2.817(6) no . .
C25 C35 2.989(7) no . .
C25 C41 3.073(6) no . .
C25 C42 3.458(7) no . .
C26 C29 2.732(9) no . .
C26 C41 3.320(7) no . .
C26 C42 3.600(9) no . .
C26 C47 3.486(6) no . .
C26 C52 3.421(6) no . .
C27 C30 2.752(7) no . .
C27 C32 2.931(10) no . .
C27 C33 3.251(11) no . .
C29 C33 3.329(11) no . .
C29 C34 2.916(9) no . .
C30 C35 3.535(6) no . .
C30 C43 3.355(9) no . .
C35 C43 2.899(9) no . .
C35 C48 2.903(8) no . .
C36 C42 3.029(7) no . .
C36 C43 3.071(8) no . .
C36 C47 3.553(8) no . .
C39 C41 2.888(9) no . .
C39 C42 3.007(8) no . .
C39 C43 2.994(8) no . .
C42 C52 3.075(10) no . .
C45 C47 2.992(10) no . .
C45 C52 2.978(12) no . .
C47 C50 2.860(9) no . .
C48 C51 2.749(7) no . .
C49 C52 2.765(8) no . .
C49 C54 2.854(11) no . .
C51 C55 2.845(12) no . .
C57 C70 3.263(8) no . .
C57 C71 3.356(8) no . .
C58 C61 2.744(8) no . .
C59 C62 2.821(10) no . .
C60 C63 2.769(9) no . .
C62 C65 3.302(7) no . .
C62 C80 3.146(8) no . .
C62 C81 3.312(7) no . .
C63 C80 3.069(8) no . .
C63 C81 3.409(7) no . .
C64 C67 2.750(7) no . .
C64 C81 3.158(7) no . .
C64 C85 3.502(9) no . .
C65 C68 2.881(8) no . .
C65 C96 3.116(7) no . .
C65 C102 3.556(6) no . .
C66 C69 2.772(9) no . .
C66 C81 3.534(7) no . .
C66 C85 3.345(7) no . .
C66 C92 2.889(10) no . .
C66 C102 3.050(6) no . .
C66 C107 3.250(6) no . .
C67 C75 2.931(9) no . .
C67 C91 3.021(10) no . .
C67 C92 3.010(11) no . .
C67 C96 3.577(7) no . .
C67 C107 3.398(6) no . .
C69 C71 3.173(7) no . .
C70 C73 2.823(8) no . .
C71 C74 2.750(7) no . .
C72 C75 2.743(8) no . .
C72 C77 3.003(8) no . .
C72 C78 3.104(11) no . .
C74 C78 3.544(14) no . .
C74 C79 2.891(9) no . .
C80 C83 2.814(7) no . .
C80 C90 3.004(7) no . .
C80 C96 3.064(6) no . .
C80 C97 3.427(8) no . .
C81 C84 2.747(9) no . .
C81 C96 3.441(7) no . .
C81 C103 3.512(6) no . .
C82 C85 2.743(7) no . .
C82 C87 3.338(13) no . .
C82 C88 2.898(9) no . .
C84 C87 3.257(10) no . .
C84 C89 2.940(9) no . .
C84 C98 3.475(8) no . .
C85 C90 3.444(6) no . .
C85 C97 3.521(6) no . .
C85 C98 3.205(8) no . .
C90 C98 2.888(9) no . .
C90 C107 2.947(8) no . .
C91 C97 3.078(7) no . .
C91 C98 3.099(7) no . .
C91 C102 3.526(8) no . .
C94 C96 2.900(9) no . .
C94 C97 3.074(7) no . .
C94 C98 3.035(7) no . .
C97 C103 3.055(9) no . .
C100 C102 2.941(9) no . .
C100 C103 2.931(10) no . .
C102 C105 2.856(9) no . .
C103 C106 2.763(11) no . .
C104 C107 2.743(10) no . .
C104 C109 2.845(12) no . .
C106 C110 2.801(12) no . .
C112 C125 3.205(7) no . .
C112 C130 3.319(6) no . .
C113 C116 2.709(7) no . .
C114 C117 2.795(9) no . .
C115 C118 2.765(9) no . .
C117 C120 3.319(8) no . .
C117 C135 3.243(9) no . .
C117 C136 3.426(8) no . .
C118 C135 3.174(9) no . .
C119 C122 2.751(7) no . .
C119 C136 3.261(7) no . .
C119 C140 3.515(8) no . .
C120 C123 2.865(6) no . .
C120 C151 3.160(8) no . .
C121 C124 2.759(9) no . .
C121 C136 3.491(7) no . .
C121 C140 3.257(6) no . .
C121 C147 2.952(9) no . .
C121 C157 3.125(6) no . .
C121 C162 3.339(6) no . .
C122 C126 2.992(7) no . .
C122 C146 2.967(10) no . .
C122 C147 2.989(10) no . .
C124 C130 3.132(6) no . .
C125 C128 2.827(6) no . .
C126 C129 2.760(9) no . .
C127 C130 2.741(8) no . .
C127 C132 2.889(7) no . .
C127 C133 3.320(7) no . .
C129 C133 3.238(7) no . .
C129 C134 2.933(8) no . .
C135 C138 2.802(7) no . .
C135 C145 2.974(7) no . .
C135 C151 3.037(7) no . .
C135 C152 3.443(9) no . .
C136 C139 2.761(8) no . .
C136 C151 3.359(8) no . .
C136 C157 3.548(7) no . .
C136 C158 3.479(6) no . .
C137 C140 2.736(6) no . .
C137 C142 3.041(10) no . .
C137 C144 3.024(7) no . .
C139 C142 3.582(8) no . .
C139 C143 2.880(9) no . .
C139 C153 3.250(9) no . .
C140 C145 3.345(6) no . .
C140 C151 3.485(6) no . .
C140 C152 3.425(7) no . .
C140 C153 3.143(10) no . .
C145 C153 2.867(9) no . .
C145 C162 2.953(6) no . .
C146 C152 3.008(6) no . .
C146 C153 3.023(7) no . .
C146 C157 3.507(7) no . .
C149 C151 2.836(9) no . .
C149 C152 2.972(7) no . .
C149 C153 2.960(7) no . .
C152 C158 3.052(8) no . .
C155 C157 2.942(9) no . .
C155 C158 2.927(9) no . .
C157 C160 2.849(7) no . .
C158 C161 2.764(7) no . .
C159 C162 2.751(7) no . .
C159 C164 2.838(7) no . .
C161 C165 2.841(8) no . .
O1 C30 3.529(5) no . 7_576
O56 C139 3.429(6) no . .
O56 C140 3.132(5) no . .
O111 C54 3.252(7) no . .
N38 C5 3.420(7) no . 7_576
N40 C82 3.584(6) no . 2_656
N46 C67 3.539(8) no . 2_666
N46 C90 3.533(7) no . 2_666
N46 C91 2.978(8) no . 2_666
N46 C92 3.123(8) no . 2_666
N46 C94 3.119(10) no . 2_666
N46 C107 3.527(9) no . 2_666
N93 N93 3.381(12) no . 2_656
N93 C115 3.417(9) no . .
N95 C114 3.555(10) no . 2_656
N95 C115 3.567(10) no . 2_656
N99 N99 3.595(6) no . 2_656
N99 C85 3.449(9) no . 2_656
N99 C114 3.522(10) no . 2_656
N101 C12 3.412(6) no . 2_656
N101 C35 3.524(6) no . 2_656
N101 C36 3.150(7) no . 2_656
N101 C37 3.368(7) no . 2_656
N101 C39 3.406(9) no . 2_656
N101 C48 3.361(7) no . 2_656
N148 C60 3.459(10) no . .
N150 C127 3.545(9) no . 6_546
N150 C158 3.384(6) no . 6_556
N150 C159 3.337(7) no . 6_556
N156 C122 3.433(8) no . 6_546
N156 C145 3.476(6) no . 6_546
N156 C146 2.995(6) no . 6_546
N156 C147 3.235(6) no . 6_546
N156 C149 3.159(8) no . 6_546
N156 C162 3.378(7) no . 6_546
C2 C7 3.469(7) no . 7_576
C2 C8 3.471(7) no . 7_576
C3 C8 3.506(7) no . 7_576
C3 C9 3.430(6) no . 7_576
C3 C133 3.567(8) no . .
C4 C9 3.517(8) no . 7_576
C4 C133 3.574(7) no . .
C5 N38 3.420(7) no . 7_576
C5 C12 3.586(6) no . 7_576
C5 C13 3.549(7) no . 7_576
C6 C13 3.501(6) no . 7_576
C6 C14 3.571(7) no . 7_576
C6 C16 3.593(8) no . 7_576
C6 C22 3.545(7) no . 1_565
C7 C2 3.469(7) no . 7_576
C7 C14 3.567(5) no . 7_576
C8 C2 3.471(7) no . 7_576
C8 C3 3.506(7) no . 7_576
C9 C3 3.430(6) no . 7_576
C9 C4 3.517(8) no . 7_576
C9 C134 3.590(8) no . .
C12 N101 3.412(6) no . 2_656
C12 C5 3.586(6) no . 7_576
C13 C5 3.549(7) no . 7_576
C13 C6 3.501(6) no . 7_576
C14 C6 3.571(7) no . 7_576
C14 C7 3.567(5) no . 7_576
C16 C6 3.593(8) no . 7_576
C22 C6 3.545(7) no . 1_545
C23 C161 3.521(13) no . .
C30 O1 3.529(5) no . 7_576
C34 C105 3.593(13) no . 2_666
C35 N101 3.524(6) no . 2_656
C36 N101 3.150(7) no . 2_656
C37 N101 3.368(7) no . 2_656
C39 N101 3.406(9) no . 2_656
C48 N101 3.361(7) no . 2_656
C54 O111 3.252(7) no . .
C55 C116 3.348(9) no . 1_565
C57 C140 3.597(7) no . .
C60 N148 3.459(10) no . .
C61 C77 3.407(7) no . 1_565
C61 C124 3.535(7) no . .
C62 C112 3.547(7) no . .
C63 C118 3.585(6) no . .
C64 C116 3.599(7) no . .
C67 N46 3.539(8) no . 2_646
C68 C116 3.486(7) no . .
C69 C116 3.434(8) no . .
C69 C117 3.405(6) no . .
C77 C61 3.407(7) no . 1_545
C82 N40 3.584(6) no . 2_656
C85 N99 3.449(9) no . 2_656
C90 N46 3.533(7) no . 2_646
C91 N46 2.978(8) no . 2_646
C92 N46 3.123(8) no . 2_646
C94 N46 3.119(10) no . 2_646
C105 C34 3.593(13) no . 2_646
C107 N46 3.527(9) no . 2_646
C112 C62 3.547(7) no . .
C114 N95 3.555(10) no . 2_656
C114 N99 3.522(10) no . 2_656
C115 N93 3.417(9) no . .
C115 N95 3.567(10) no . 2_656
C116 C55 3.348(9) no . 1_545
C116 C64 3.599(7) no . .
C116 C68 3.486(7) no . .
C116 C69 3.434(8) no . .
C117 C69 3.405(6) no . .
C118 C63 3.585(6) no . .
C122 N156 3.433(8) no . 6_556
C124 C61 3.535(7) no . .
C127 N150 3.545(9) no . 6_556
C132 C136 3.567(7) no . 1_565
C132 C137 3.596(8) no . 1_565
C133 C3 3.567(8) no . .
C133 C4 3.574(7) no . .
C134 C9 3.590(8) no . .
C136 C132 3.567(7) no . 1_545
C137 C132 3.596(8) no . 1_545
C139 O56 3.429(6) no . .
C140 O56 3.132(5) no . .
C140 C57 3.597(7) no . .
C145 N156 3.476(6) no . 6_556
C146 N156 2.995(6) no . 6_556
C147 N156 3.235(6) no . 6_556
C149 N156 3.159(8) no . 6_556
C149 C158 3.585(7) no . 6_556
C149 C159 3.542(8) no . 6_556
C158 N150 3.384(6) no . 6_546
C158 C149 3.585(7) no . 6_546
C159 N150 3.337(7) no . 6_546
C159 C149 3.542(8) no . 6_546
C161 C23 3.521(13) no . .
C162 N156 3.378(7) no . 6_556
O1 H4 2.8602 no . .
O1 H16 2.4464 no . .
O56 H59 2.9334 no . .
O56 H71 2.5707 no . .
O111 H114 2.8841 no . .
O111 H130 2.6162 no . .
N38 H12 3.1330 no . .
N44 H30 3.4808 no . .
N46 H52 2.8408 no . .
N53 H49 2.6159 no . .
N53 H51 2.6274 no . .
N93 H67 3.0879 no . .
N99 H84 3.4524 no . .
N99 H85 3.2344 no . .
N101 H103 2.8388 no . .
N108 H104 2.5984 no . .
N108 H106 2.5890 no . .
N148 H122 3.0896 no . .
N148 H126 3.4561 no . .
N154 H139 3.2477 no . .
N154 H140 3.2348 no . .
N156 H14A 3.0444 no . .
N156 H158 2.8743 no . .
N163 H159 2.5936 no . .
N163 H161 2.6408 no . .
C2 H4 2.7982 no . .
C2 H16 2.9280 no . .
C3 H5 3.2497 no . .
C3 H7 3.2558 no . .
C4 H6 3.2580 no . .
C5 H7 3.2641 no . .
C6 H4 3.2670 no . .
C7 H5 3.2617 no . .
C7 H26 3.4957 no . .
C8 H4 3.2768 no . .
C8 H6 3.2428 no . .
C8 H26 3.5229 no . .
C9 H7 2.8881 no . .
C9 H26 3.2200 no . .
C9 H30 3.5220 no . .
C10 H7 3.1442 no . .
C10 H12 3.2866 no . .
C10 H26 2.6455 no . .
C10 H30 2.6692 no . .
C11 H26 3.5495 no . .
C11 H30 3.3140 no . .
C11 H48 2.7912 no . .
C12 H20 2.6205 no . .
C12 H48 2.7229 no . .
C13 H16 2.7465 no . .
C13 H20 2.5977 no . .
C14 H12 3.2316 no . .
C14 H16 3.0392 no . .
C15 H12 2.5943 no . .
C15 H17 3.2554 no . .
C15 H19 3.2831 no . .
C16 H20 3.2389 no . .
C17 H19 3.2215 no . .
C17 H22B 2.9862 no . .
C17 H22C 2.8243 no . .
C17 H23B 2.9091 no . .
C17 H23C 3.5102 no . .
C18 H16 3.2859 no . .
C18 H20 3.2700 no . .
C18 H22A 3.3417 no . .
C18 H22B 2.6069 no . .
C18 H22C 2.7937 no . .
C18 H23A 3.3352 no . .
C18 H23B 2.6512 no . .
C18 H23C 2.6698 no . .
C18 H24A 2.8055 no . .
C18 H24B 3.3900 no . .
C18 H24C 2.6950 no . .
C19 H17 3.2145 no . .
C19 H23C 3.2255 no . .
C19 H24A 2.9976 no . .
C19 H24C 2.6080 no . .
C20 H12 2.6691 no . .
C20 H16 3.2433 no . .
C21 H17 2.6710 no . .
C21 H19 2.7168 no . .
C22 H17 2.6891 no . .
C22 H23A 2.6890 no . .
C22 H23B 2.7379 no . .
C22 H23C 3.3530 no . .
C22 H24A 2.6378 no . .
C22 H24B 2.7154 no . .
C22 H24C 3.3335 no . .
C23 H17 3.1667 no . .
C23 H19 3.5536 no . .
C23 H22A 2.8015 no . .
C23 H22B 3.3507 no . .
C23 H22C 2.6189 no . .
C23 H24A 3.3446 no . .
C23 H24B 2.6295 no . .
C23 H24C 2.7066 no . .
C24 H19 2.5031 no . .
C24 H22A 2.5517 no . .
C24 H22B 2.7854 no . .
C24 H22C 3.3323 no . .
C24 H23A 2.6728 no . .
C24 H23B 3.3502 no . .
C24 H23C 2.6488 no . .
C25 H7 2.5641 no . .
C25 H27 3.2667 no . .
C25 H29 3.2353 no . .
C26 H7 2.6862 no . .
C26 H30 3.2327 no . .
C26 H52 3.1807 no . .
C27 H7 3.0969 no . .
C27 H29 3.2280 no . .
C27 H32B 2.9210 no . .
C27 H32C 2.7973 no . .
C27 H33A 3.4960 no . .
C27 H33C 3.0639 no . .
C27 H52 3.4996 no . .
C28 H7 3.3597 no . .
C28 H26 3.2629 no . .
C28 H30 3.2757 no . .
C28 H32A 3.3835 no . .
C28 H32B 2.6700 no . .
C28 H32C 2.8275 no . .
C28 H33A 2.5878 no . .
C28 H33B 3.3148 no . .
C28 H33C 2.7048 no . .
C28 H34A 3.3292 no . .
C28 H34B 2.8436 no . .
C28 H34C 2.5671 no . .
C29 H7 3.2144 no . .
C29 H27 3.2326 no . .
C29 H33A 3.0598 no . .
C29 H34B 2.8917 no . .
C29 H34C 2.7698 no . .
C30 H7 2.8614 no . .
C30 H26 3.2293 no . .
C31 H27 2.6791 no . .
C31 H29 2.7147 no . .
C32 H27 2.6006 no . .
C32 H33A 3.3599 no . .
C32 H33B 2.7335 no . .
C32 H33C 2.6465 no . .
C32 H34A 2.4441 no . .
C32 H34B 3.2760 no . .
C32 H34C 2.7448 no . .
C33 H27 3.2941 no . .
C33 H29 3.4038 no . .
C33 H32A 2.7819 no . .
C33 H32B 3.3430 no . .
C33 H32C 2.6322 no . .
C33 H34A 2.8207 no . .
C33 H34B 2.5722 no . .
C33 H34C 3.3119 no . .
C34 H29 2.5997 no . .
C34 H32A 2.5194 no . .
C34 H32B 2.6839 no . .
C34 H32C 3.2812 no . .
C34 H33A 2.7652 no . .
C34 H33B 2.6128 no . .
C34 H33C 3.3254 no . .
C35 H12 2.5980 no . .
C35 H30 3.5087 no . .
C35 H48 2.5785 no . .
C36 H12 2.7907 no . .
C36 H48 3.2437 no . .
C37 H12 2.6420 no . .
C41 H26 3.3732 no . .
C41 H48 2.6382 no . .
C41 H52 2.6808 no . .
C42 H52 2.8173 no . .
C43 H30 3.4832 no . .
C45 H52 2.4553 no . .
C47 H26 3.1401 no . .
C47 H49 3.2890 no . .
C47 H51 3.2689 no . .
C48 H12 3.3706 no . .
C48 H20 3.4954 no . .
C48 H52 3.2455 no . .
C49 H51 3.2814 no . .
C49 H54B 2.9374 no . .
C49 H54C 2.6804 no . .
C50 H48 3.2598 no . .
C50 H52 3.2798 no . .
C50 H54A 3.2413 no . .
C50 H54B 2.7741 no . .
C50 H54C 2.6484 no . .
C50 H55A 2.6350 no . .
C50 H55B 2.7344 no . .
C50 H55C 3.2219 no . .
C51 H26 3.5707 no . .
C51 H49 3.2850 no . .
C51 H55A 2.6779 no . .
C51 H55B 2.9070 no . .
C52 H26 2.9221 no . .
C52 H48 3.2421 no . .
C54 H49 2.5222 no . .
C54 H55A 3.1869 no . .
C54 H55B 3.0758 no . .
C54 H55C 2.5013 no . .
C55 H51 2.5207 no . .
C55 H54A 2.5158 no . .
C55 H54B 3.0599 no . .
C55 H54C 3.1950 no . .
C57 H59 2.8490 no . .
C57 H71 2.9208 no . .
C58 H60 3.2390 no . .
C58 H62 3.2821 no . .
C59 H61 3.2472 no . .
C60 H62 3.2788 no . .
C61 H59 3.2571 no . .
C62 H60 3.2722 no . .
C62 H81 3.4879 no . .
C63 H59 3.2875 no . .
C63 H61 3.2519 no . .
C63 H81 3.3413 no . .
C64 H62 2.9012 no . .
C64 H81 3.0681 no . .
C65 H62 3.1556 no . .
C65 H67 3.2871 no . .
C65 H81 2.6254 no . .
C65 H85 2.6881 no . .
C66 H81 3.5952 no . .
C66 H85 3.2760 no . .
C66 H107 2.9444 no . .
C67 H75 2.6883 no . .
C67 H107 2.8445 no . .
C68 H71 2.6865 no . .
C68 H75 2.6202 no . .
C69 H67 3.2342 no . .
C69 H71 2.9673 no . .
C70 H67 2.5828 no . .
C70 H72 3.2576 no . .
C70 H74 3.2584 no . .
C71 H75 3.2423 no . .
C72 H74 3.2267 no . .
C72 H77B 3.2212 no . .
C72 H77C 2.7087 no . .
C72 H78A 3.2523 no . .
C72 H78C 2.9114 no . .
C73 H71 3.2787 no . .
C73 H75 3.2641 no . .
C73 H77A 3.3632 no . .
C73 H77B 2.7006 no . .
C73 H77C 2.7049 no . .
C73 H78A 2.6075 no . .
C73 H78B 3.3455 no . .
C73 H78C 2.7718 no . .
C73 H79A 3.3586 no . .
C73 H79B 2.8856 no . .
C73 H79C 2.6092 no . .
C74 H72 3.2242 no . .
C74 H78A 3.3715 no . .
C74 H79B 3.0070 no . .
C74 H79C 2.6084 no . .
C75 H67 2.6789 no . .
C75 H71 3.2428 no . .
C76 H72 2.6694 no . .
C76 H74 2.7215 no . .
C77 H72 2.7871 no . .
C77 H78A 3.3338 no . .
C77 H78B 2.7574 no . .
C77 H78C 2.5895 no . .
C77 H79A 2.4990 no . .
C77 H79B 3.2967 no . .
C77 H79C 2.8117 no . .
C78 H72 2.9782 no . .
C78 H77A 2.6775 no . .
C78 H77B 3.3409 no . .
C78 H77C 2.6637 no . .
C78 H79A 2.8132 no . .
C78 H79B 2.5428 no . .
C78 H79C 3.3174 no . .
C79 H74 2.5153 no . .
C79 H77A 2.6236 no . .
C79 H77B 2.6715 no . .
C79 H77C 3.3200 no . .
C79 H78A 2.7828 no . .
C79 H78B 2.5716 no . .
C79 H78C 3.3231 no . .
C80 H62 2.6185 no . .
C80 H82 3.2503 no . .
C80 H84 3.2615 no . .
C81 H62 2.8331 no . .
C81 H85 3.2367 no . .
C81 H103 3.1168 no . .
C82 H62 3.2592 no . .
C82 H84 3.2352 no . .
C82 H87A 3.5945 no . .
C82 H87B 3.1700 no . .
C82 H88A 2.5746 no . .
C82 H88B 3.0774 no . .
C82 H103 3.4198 no . .
C83 H62 3.4798 no . .
C83 H81 3.2509 no . .
C83 H85 3.2765 no . .
C83 H87A 2.5959 no . .
C83 H87B 2.7050 no . .
C83 H87C 3.3279 no . .
C83 H88A 2.6480 no . .
C83 H88B 2.7795 no . .
C83 H88C 3.3567 no . .
C83 H89A 2.6668 no . .
C83 H89B 2.8028 no . .
C83 H89C 3.3728 no . .
C84 H62 3.2945 no . .
C84 H82 3.2342 no . .
C84 H87A 2.9561 no . .
C84 H89A 2.9389 no . .
C84 H89B 2.7899 no . .
C85 H62 2.8788 no . .
C85 H81 3.2349 no . .
C86 H82 2.6974 no . .
C86 H84 2.6999 no . .
C87 H82 3.4065 no . .
C87 H84 3.2778 no . .
C87 H88A 2.6960 no . .
C87 H88B 3.3155 no . .
C87 H88C 2.5871 no . .
C87 H89A 3.3287 no . .
C87 H89B 2.5834 no . .
C87 H89C 2.7514 no . .
C88 H82 2.5628 no . .
C88 H87A 3.3082 no . .
C88 H87B 2.6093 no . .
C88 H87C 2.6937 no . .
C88 H89A 2.7256 no . .
C88 H89B 3.2754 no . .
C88 H89C 2.5212 no . .
C89 H84 2.6370 no . .
C89 H87A 2.7360 no . .
C89 H87B 3.3277 no . .
C89 H87C 2.6058 no . .
C89 H88A 3.2898 no . .
C89 H88B 2.5772 no . .
C89 H88C 2.6501 no . .
C90 H67 2.5918 no . .
C90 H85 3.3475 no . .
C90 H107 2.6428 no . .
C91 H67 2.7706 no . .
C91 H107 3.1859 no . .
C92 H67 2.6323 no . .
C96 H81 3.5873 no . .
C96 H103 2.6971 no . .
C96 H107 2.6563 no . .
C97 H103 2.8556 no . .
C98 H85 3.2302 no . .
C100 H103 2.5184 no . .
C102 H81 3.4113 no . .
C102 H104 3.2628 no . .
C102 H106 3.2845 no . .
C103 H81 3.1384 no . .
C103 H107 3.2757 no . .
C104 H10A 2.7309 no . .
C104 H10B 2.8647 no . .
C104 H106 3.2457 no . .
C105 H10A 2.6253 no . .
C105 H10B 2.6866 no . .
C105 H10C 3.1903 no . .
C105 H11A 2.7648 no . .
C105 H11B 2.6142 no . .
C105 H11C 3.2300 no . .
C105 H103 3.2778 no . .
C105 H107 3.2597 no . .
C106 H11A 2.8819 no . .
C106 H11B 2.6151 no . .
C106 H104 3.2425 no . .
C107 H67 3.3624 no . .
C107 H103 3.2801 no . .
C109 H11A 3.0445 no . .
C109 H11B 3.1632 no . .
C109 H11C 2.5139 no . .
C109 H104 2.5310 no . .
C110 H10A 3.1358 no . .
C110 H10B 3.0940 no . .
C110 H10C 2.4667 no . .
C110 H106 2.4403 no . .
C112 H114 2.7971 no . .
C112 H130 2.9307 no . .
C113 H115 3.2126 no . .
C113 H117 3.2473 no . .
C114 H116 3.2258 no . .
C115 H117 3.2761 no . .
C116 H114 3.2396 no . .
C117 H115 3.2712 no . .
C117 H136 3.4655 no . .
C118 H114 3.2791 no . .
C118 H116 3.2322 no . .
C118 H136 3.4904 no . .
C119 H117 2.8837 no . .
C119 H136 3.1671 no . .
C120 H117 3.1639 no . .
C120 H122 3.2892 no . .
C120 H136 2.6552 no . .
C120 H140 2.6632 no . .
C121 H140 3.2041 no . .
C121 H162 2.9880 no . .
C122 H126 2.7801 no . .
C122 H162 2.9903 no . .
C123 H126 2.6444 no . .
C123 H130 2.6636 no . .
C124 H122 3.2160 no . .
C124 H130 2.9312 no . .
C125 H122 2.6171 no . .
C125 H127 3.2616 no . .
C125 H129 3.2642 no . .
C126 H122 2.7226 no . .
C126 H130 3.2339 no . .
C127 H13A 2.9339 no . .
C127 H13B 2.6794 no . .
C127 H13D 3.1501 no . .
C127 H13E 3.5748 no . .
C127 H129 3.2291 no . .
C128 H13A 2.6958 no . .
C128 H13B 2.7187 no . .
C128 H13C 3.3550 no . .
C128 H13D 2.6991 no . .
C128 H13E 2.5901 no . .
C128 H13F 3.3170 no . .
C128 H13G 2.7526 no . .
C128 H13H 2.7102 no . .
C128 H13I 3.3737 no . .
C128 H126 3.2754 no . .
C128 H130 3.2814 no . .
C129 H13E 2.9377 no . .
C129 H13G 2.7024 no . .
C129 H13H 3.0293 no . .
C129 H127 3.2270 no . .
C130 H126 3.2345 no . .
C131 H127 2.6893 no . .
C131 H129 2.6861 no . .
C132 H13D 2.6030 no . .
C132 H13E 3.3148 no . .
C132 H13F 2.6996 no . .
C132 H13G 3.3133 no . .
C132 H13H 2.6944 no . .
C132 H13I 2.6012 no . .
C132 H127 2.5429 no . .
C133 H13A 3.3206 no . .
C133 H13B 2.6169 no . .
C133 H13C 2.6731 no . .
C133 H13G 2.6722 no . .
C133 H13H 3.3589 no . .
C133 H13I 2.7296 no . .
C133 H127 3.3961 no . .
C133 H129 3.2717 no . .
C134 H13A 2.6788 no . .
C134 H13B 3.3197 no . .
C134 H13C 2.6042 no . .
C134 H13D 3.3564 no . .
C134 H13E 2.7687 no . .
C134 H13F 2.6360 no . .
C134 H129 2.6216 no . .
C135 H117 2.6735 no . .
C135 H137 3.2534 no . .
C135 H139 3.2541 no . .
C136 H117 2.7782 no . .
C136 H140 3.2412 no . .
C136 H158 3.1257 no . .
C137 H14A 3.3170 no . .
C137 H14C 2.7335 no . .
C137 H14H 3.2299 no . .
C137 H14I 2.7591 no . .
C137 H117 3.3809 no . .
C137 H139 3.2182 no . .
C137 H158 3.2008 no . .
C138 H14A 2.7007 no . .
C138 H14B 3.3602 no . .
C138 H14C 2.6766 no . .
C138 H14D 3.3748 no . .
C138 H14E 2.7882 no . .
C138 H14F 2.6816 no . .
C138 H14G 3.3640 no . .
C138 H14H 2.6802 no . .
C138 H14I 2.7215 no . .
C138 H136 3.2625 no . .
C138 H140 3.2744 no . .
C139 H14A 3.4872 no . .
C139 H14E 2.8607 no . .
C139 H14F 2.7094 no . .
C139 H14H 3.5527 no . .
C139 H137 3.2151 no . .
C140 H117 3.1485 no . .
C140 H136 3.2396 no . .
C141 H137 2.6401 no . .
C141 H139 2.7275 no . .
C142 H14D 2.7196 no . .
C142 H14E 2.6128 no . .
C142 H14F 3.3391 no . .
C142 H14G 2.7201 no . .
C142 H14H 3.3581 no . .
C142 H14I 2.6499 no . .
C142 H137 2.8923 no . .
C143 H14A 2.6909 no . .
C143 H14B 2.6646 no . .
C143 H14C 3.3317 no . .
C143 H14G 2.5919 no . .
C143 H14H 2.6886 no . .
C143 H14I 3.3022 no . .
C143 H139 2.5100 no . .
C144 H14A 3.3551 no . .
C144 H14B 2.6834 no . .
C144 H14C 2.6946 no . .
C144 H14D 2.5638 no . .
C144 H14E 3.3056 no . .
C144 H14F 2.7030 no . .
C144 H137 2.8053 no . .
C145 H122 2.5765 no . .
C145 H140 3.3056 no . .
C145 H162 2.6352 no . .
C146 H122 2.7016 no . .
C146 H162 3.1810 no . .
C147 H122 2.5998 no . .
C151 H158 2.6909 no . .
C151 H162 2.6395 no . .
C152 H158 2.8466 no . .
C153 H139 3.4139 no . .
C153 H140 3.2117 no . .
C155 H14A 3.1009 no . .
C155 H158 2.5176 no . .
C157 H136 3.4352 no . .
C157 H159 3.2664 no . .
C157 H161 3.2775 no . .
C158 H136 3.2414 no . .
C158 H162 3.2653 no . .
C159 H16A 2.7608 no . .
C159 H16B 2.8140 no . .
C159 H161 3.2659 no . .
C160 H16A 2.6350 no . .
C160 H16B 2.7022 no . .
C160 H16C 3.2168 no . .
C160 H16D 2.6482 no . .
C160 H16E 2.7082 no . .
C160 H16F 3.2267 no . .
C160 H158 3.2513 no . .
C160 H162 3.2851 no . .
C161 H16D 2.7057 no . .
C161 H16E 2.8529 no . .
C161 H159 3.2672 no . .
C162 H122 3.5522 no . .
C162 H158 3.2676 no . .
C164 H16D 3.1468 no . .
C164 H16E 3.0130 no . .
C164 H16F 2.4689 no . .
C164 H159 2.5118 no . .
C165 H16A 3.0773 no . .
C165 H16B 3.0943 no . .
C165 H16C 2.4530 no . .
C165 H161 2.5186 no . .
H4 H5 2.3737 no . .
H5 H6 2.3177 no . .
H6 H7 2.3165 no . .
H7 H26 3.0964 no . .
H7 H30 3.3701 no . .
H10A H11C 3.1699 no . .
H10A H104 2.2313 no . .
H10B H11A 3.4104 no . .
H10B H11C 3.1939 no . .
H10B H104 2.4451 no . .
H10C H11A 3.0516 no . .
H10C H11B 3.2109 no . .
H10C H11C 2.1156 no . .
H10C H104 3.5012 no . .
H11A H106 2.4159 no . .
H11B H106 2.0771 no . .
H11C H106 3.4007 no . .
H12 H20 2.2823 no . .
H12 H48 2.5595 no . .
H13A H13D 3.4996 no . .
H13A H13F 3.5996 no . .
H13A H13G 3.5868 no . .
H13A H13H 2.5404 no . .
H13A H13I 2.9107 no . .
H13A H127 2.6151 no . .
H13B H13D 2.3730 no . .
H13B H13E 3.4940 no . .
H13B H13F 2.9595 no . .
H13B H13H 3.6000 no . .
H13B H13I 3.4940 no . .
H13B H127 2.0738 no . .
H13C H13D 2.8989 no . .
H13C H13E 3.5834 no . .
H13C H13F 2.5376 no . .
H13C H13G 3.4853 no . .
H13C H13H 2.9392 no . .
H13C H13I 2.3601 no . .
H13C H127 3.4813 no . .
H13D H13G 3.5979 no . .
H13D H13I 3.5772 no . .
H13D H127 3.0494 no . .
H13E H13G 2.5691 no . .
H13E H13I 3.1230 no . .
H13E H129 2.8293 no . .
H13F H13G 2.8409 no . .
H13F H13H 3.5564 no . .
H13F H13I 2.4886 no . .
H13G H129 2.1090 no . .
H13H H129 2.7944 no . .
H13I H129 3.5402 no . .
H14A H14D 3.0511 no . .
H14A H14E 2.4451 no . .
H14A H14F 3.5569 no . .
H14A H14I 3.5557 no . .
H14A H137 3.3633 no . .
H14B H14D 2.5310 no . .
H14B H14E 2.8552 no . .
H14B H14F 3.5870 no . .
H14B H14G 2.5310 no . .
H14B H14H 3.5971 no . .
H14B H14I 2.9059 no . .
H14C H14D 3.5913 no . .
H14C H14E 3.5237 no . .
H14C H14G 3.0257 no . .
H14C H14H 3.5726 no . .
H14C H14I 2.4676 no . .
H14C H137 2.3382 no . .
H14C H158 3.4952 no . .
H14D H14G 2.3176 no . .
H14D H14H 2.8880 no . .
H14D H14I 3.4520 no . .
H14D H139 3.4732 no . .
H14E H14G 3.4658 no . .
H14E H139 2.3794 no . .
H14F H14G 2.9489 no . .
H14F H14H 2.5710 no . .
H14F H139 2.1874 no . .
H14H H137 3.1742 no . .
H14I H137 2.2620 no . .
H16 H17 2.3090 no . .
H16A H16E 3.3915 no . .
H16A H16F 3.1730 no . .
H16A H159 2.3389 no . .
H16B H16D 3.5812 no . .
H16B H16F 3.1020 no . .
H16B H159 2.2986 no . .
H16C H16D 3.2143 no . .
H16C H16E 3.0174 no . .
H16C H16F 2.0837 no . .
H16C H159 3.4871 no . .
H16D H161 2.2082 no . .
H16E H161 2.4200 no . .
H16F H161 3.4867 no . .
H17 H22B 2.8029 no . .
H17 H22C 2.2533 no . .
H17 H23B 2.6969 no . .
H19 H20 2.3277 no . .
H19 H23C 3.2518 no . .
H19 H24A 2.5927 no . .
H19 H24B 3.4326 no . .
H19 H24C 2.0012 no . .
H20 H48 2.8195 no . .
H20 H49 3.1960 no . .
H22A H23A 2.6239 no . .
H22A H23B 3.1688 no . .
H22A H24A 2.7150 no . .
H22A H24B 2.4213 no . .
H22A H24C 3.4860 no . .
H22B H23B 3.5649 no . .
H22B H24A 2.5861 no . .
H22B H24B 3.1721 no . .
H22C H23A 2.8226 no . .
H22C H23B 2.4809 no . .
H22C H23C 3.5391 no . .
H22C H24A 3.5813 no . .
H22C H24B 3.5323 no . .
H23A H24A 3.5488 no . .
H23A H24B 2.4387 no . .
H23A H24C 3.0118 no . .
H23B H24B 3.5449 no . .
H23B H24C 3.5931 no . .
H23C H24A 3.5666 no . .
H23C H24B 2.8636 no . .
H23C H24C 2.4954 no . .
H26 H27 2.3209 no . .
H26 H52 2.8565 no . .
H27 H32A 3.5532 no . .
H27 H32B 2.6451 no . .
H27 H32C 2.1943 no . .
H27 H33C 2.9100 no . .
H27 H52 3.4106 no . .
H29 H30 2.3060 no . .
H29 H33A 3.0155 no . .
H29 H34A 3.5714 no . .
H29 H34B 2.3189 no . .
H29 H34C 2.4712 no . .
H32A H33B 2.6487 no . .
H32A H33C 3.0310 no . .
H32A H34A 2.1476 no . .
H32A H34B 3.3562 no . .
H32A H34C 2.9630 no . .
H32B H33C 3.5023 no . .
H32B H34A 2.7693 no . .
H32B H34C 2.6446 no . .
H32C H33A 3.5264 no . .
H32C H33B 2.9332 no . .
H32C H33C 2.3939 no . .
H32C H34A 3.3393 no . .
H33A H34A 3.2702 no . .
H33A H34B 2.5088 no . .
H33A H34C 3.5433 no . .
H33B H34A 2.6107 no . .
H33B H34B 2.6672 no . .
H33B H34C 3.5528 no . .
H33C H34B 3.5151 no . .
H48 H49 2.2786 no . .
H49 H54A 3.4888 no . .
H49 H54B 2.4739 no . .
H49 H54C 2.1907 no . .
H51 H52 2.2758 no . .
H51 H55A 2.1843 no . .
H51 H55B 2.4622 no . .
H51 H55C 3.4862 no . .
H54A H55A 3.2201 no . .
H54A H55B 3.1454 no . .
H54A H55C 2.1306 no . .
H54B H55B 3.3763 no . .
H54B H55C 3.1002 no . .
H54C H55C 3.2323 no . .
H59 H60 2.3405 no . .
H60 H61 2.3017 no . .
H61 H62 2.3556 no . .
H62 H81 3.2507 no . .
H62 H85 3.3282 no . .
H67 H75 2.3385 no . .
H67 H107 2.5994 no . .
H71 H72 2.3163 no . .
H72 H77B 3.1652 no . .
H72 H77C 2.2139 no . .
H72 H78A 3.3123 no . .
H72 H78C 2.5132 no . .
H74 H75 2.3152 no . .
H74 H78A 3.5094 no . .
H74 H79A 3.4680 no . .
H74 H79B 2.4885 no . .
H74 H79C 2.1068 no . .
H75 H106 3.4043 no . .
H75 H107 2.9982 no . .
H77A H78B 2.5855 no . .
H77A H78C 2.8363 no . .
H77A H79A 2.2862 no . .
H77A H79B 3.4225 no . .
H77A H79C 3.1193 no . .
H77B H78C 3.5031 no . .
H77B H79A 2.7276 no . .
H77B H79C 2.6704 no . .
H77C H78A 3.5131 no . .
H77C H78B 3.0641 no . .
H77C H78C 2.3911 no . .
H77C H79A 3.4232 no . .
H78A H79A 3.2943 no . .
H78A H79B 2.5118 no . .
H78A H79C 3.5574 no . .
H78B H79A 2.5736 no . .
H78B H79B 2.5826 no . .
H78B H79C 3.5216 no . .
H78C H79B 3.4937 no . .
H81 H82 2.2944 no . .
H81 H103 2.8956 no . .
H82 H87B 3.0601 no . .
H82 H88A 1.9684 no . .
H82 H88B 2.7928 no . .
H82 H88C 3.4513 no . .
H82 H103 3.4039 no . .
H84 H85 2.3284 no . .
H84 H87A 2.8294 no . .
H84 H89A 2.6993 no . .
H84 H89B 2.2078 no . .
H84 H89C 3.5848 no . .
H87A H88A 3.5526 no . .
H87A H88C 3.5113 no . .
H87A H89A 3.5652 no . .
H87A H89B 2.4796 no . .
H87A H89C 3.1630 no . .
H87B H88A 2.4751 no . .
H87B H88B 3.5393 no . .
H87B H88C 2.7828 no . .
H87B H89B 3.5200 no . .
H87B H89C 3.5857 no . .
H87C H88A 3.0691 no . .
H87C H88B 3.5521 no . .
H87C H88C 2.4494 no . .
H87C H89A 3.5452 no . .
H87C H89B 2.7226 no . .
H87C H89C 2.5195 no . .
H88A H89A 3.5802 no . .
H88A H89C 3.4582 no . .
H88B H89A 2.5090 no . .
H88B H89B 3.5162 no . .
H88B H89C 2.6887 no . .
H88C H89A 3.0993 no . .
H88C H89B 3.4729 no . .
H88C H89C 2.3685 no . .
H103 H104 2.2750 no . .
H106 H107 2.2723 no . .
H114 H115 2.3155 no . .
H115 H116 2.3186 no . .
H116 H117 2.3418 no . .
H117 H136 3.0159 no . .
H117 H140 3.5985 no . .
H122 H126 2.3860 no . .
H122 H162 2.7535 no . .
H126 H127 2.3228 no . .
H129 H130 2.3363 no . .
H136 H137 2.3210 no . .
H136 H158 3.0536 no . .
H137 H158 3.1562 no . .
H139 H140 2.3472 no . .
H158 H159 2.2713 no . .
H161 H162 2.2800 no . .
O1 H7 3.4723 no . 7_576
O1 H13E 2.7894 no . .
O1 H30 3.0786 no . 7_576
O1 H129 3.5011 no . .
O56 H139 3.2272 no . .
O56 H140 2.7020 no . .
O111 H19 3.2141 no . .
O111 H49 3.0915 no . .
O111 H54B 2.9488 no . .
O111 H54C 2.7104 no . .
N38 H5 2.5494 no . 7_576
N38 H10B 3.3192 no . 2_656
N38 H16C 3.0049 no . 7_566
N38 H32A 3.3029 no . 1_545
N38 H33B 3.4714 no . 1_545
N38 H34A 3.1113 no . 1_545
N38 H104 3.3567 no . 2_656
N40 H79C 3.0302 no . 2_666
N40 H82 2.8864 no . 2_656
N40 H87B 3.4636 no . 2_656
N40 H88A 3.2863 no . 2_656
N40 H103 2.8269 no . 2_656
N40 H104 3.3258 no . 2_656
N46 H67 2.6732 no . 2_666
N46 H75 3.3862 no . 2_666
N46 H87C 3.5799 no . 2_656
N46 H88C 3.0025 no . 2_656
N46 H107 2.6234 no . 2_666
N53 H13H 3.2492 no . .
N53 H89A 2.8586 no . .
N93 H88C 3.0422 no . 1_545
N93 H89C 2.8554 no . 1_545
N93 H115 2.6399 no . .
N93 H116 3.1895 no . .
N95 H24A 3.5822 no . 2_656
N95 H32B 3.5814 no . 2_646
N95 H51 3.2863 no . 2_646
N95 H52 2.9338 no . 2_646
N95 H114 3.2945 no . 2_656
N95 H115 3.3193 no . 2_656
N99 H84 3.0835 no . 2_656
N99 H85 2.7067 no . 2_656
N99 H114 2.6300 no . 2_656
N101 H12 2.5769 no . 2_656
N101 H20 2.9917 no . 2_656
N101 H32A 2.9680 no . 2_646
N101 H32C 3.5760 no . 2_646
N101 H48 2.4803 no . 2_656
N108 H34A 3.2550 no . 2_646
N108 H34C 3.3545 no . 2_646
N148 H14B 3.0494 no . 1_565
N148 H14G 3.4490 no . 1_565
N148 H16A 3.4388 no . 6_556
N148 H60 2.5878 no . .
N150 H13B 2.9478 no . 6_546
N150 H13D 2.7934 no . 6_546
N150 H14C 3.1689 no . 6_556
N150 H127 2.9221 no . 6_546
N150 H158 2.7868 no . 6_556
N150 H159 2.6995 no . 6_556
N156 H122 2.5804 no . 6_546
N156 H162 2.4834 no . 6_546
C2 H7 3.5887 no . 7_576
C2 H13E 2.9051 no . .
C2 H13G 3.0048 no . .
C2 H129 3.4776 no . .
C3 H13E 3.0793 no . .
C3 H13F 3.1787 no . .
C3 H13G 3.2045 no . .
C4 H13E 3.2323 no . .
C4 H13F 3.0029 no . .
C4 H30 3.3990 no . 7_576
C5 H13F 3.4431 no . .
C5 H16B 3.5199 no . 1_565
C5 H33B 3.5496 no . 7_586
C6 H16 3.0129 no . 7_576
C6 H22A 3.5227 no . 1_565
C6 H22B 3.2550 no . 1_565
C6 H22C 3.2757 no . 1_565
C6 H33B 3.4200 no . 7_586
C7 H16 3.0672 no . 7_576
C7 H22A 3.5702 no . 1_565
C7 H22B 3.2108 no . 1_565
C8 H13G 3.1261 no . .
C8 H13I 3.3336 no . .
C9 H13G 2.8243 no . .
C9 H13I 3.5182 no . .
C10 H4 3.5480 no . 7_576
C10 H13G 3.4027 no . .
C12 H5 3.4901 no . 7_576
C13 H13G 3.3748 no . .
C13 H129 3.2558 no . .
C14 H13G 2.7853 no . .
C14 H129 3.3452 no . .
C15 H129 3.1732 no . .
C16 H6 3.1858 no . 7_576
C16 H33C 3.3491 no . 1_545
C17 H33C 3.2066 no . 1_545
C18 H33C 3.3847 no . 1_545
C18 H130 3.3106 no . .
C19 H32C 3.1641 no . 1_545
C19 H130 2.8069 no . .
C20 H32C 3.3813 no . 1_545
C20 H129 3.2282 no . .
C20 H130 2.9816 no . .
C22 H6 3.3879 no . 1_545
C22 H13C 3.4947 no . 1_545
C22 H13I 3.3117 no . 1_545
C24 H13C 3.5261 no . 1_545
C24 H27 3.3897 no . 1_545
C26 H13I 3.4923 no . .
C26 H22B 3.3955 no . 1_565
C26 H24A 3.5867 no . 1_565
C27 H22B 3.1400 no . 1_565
C27 H24A 3.2439 no . 1_565
C30 H4 3.5551 no . 7_576
C33 H6 3.2912 no . 7_586
C34 H11A 3.3561 no . 2_666
C34 H16F 2.9523 no . 7_576
C37 H5 3.1273 no . 7_576
C37 H104 3.4963 no . 2_656
C39 H87B 3.5723 no . 2_656
C39 H103 3.0309 no . 2_656
C39 H104 3.4649 no . 2_656
C41 H87B 3.3352 no . 2_656
C45 H87B 3.5103 no . 2_656
C45 H88C 3.5004 no . 2_656
C45 H107 3.2763 no . 2_666
C47 H87B 3.1023 no . 2_656
C47 H87C 3.4021 no . 2_656
C48 H87A 3.5349 no . 2_656
C48 H87B 3.2340 no . 2_656
C49 H13H 3.1928 no . .
C50 H13H 2.8885 no . .
C50 H89A 3.2883 no . .
C51 H13H 3.1533 no . .
C51 H87C 3.5784 no . 2_656
C52 H87C 3.3364 no . 2_656
C54 H61 3.3967 no . .
C54 H89A 3.0535 no . .
C55 H13A 3.5883 no . .
C55 H89A 3.1904 no . .
C55 H116 2.8543 no . 1_565
C55 H117 3.4897 no . 1_565
C57 H117 3.4637 no . .
C57 H140 3.1520 no . .
C58 H140 3.2657 no . .
C59 H140 2.9411 no . .
C60 H14G 3.2873 no . 1_565
C60 H77A 3.4521 no . 1_565
C60 H77C 3.5345 no . 1_565
C61 H14G 3.3562 no . 1_565
C61 H54A 3.5865 no . .
C61 H77A 3.2117 no . 1_565
C61 H77B 3.3417 no . 1_565
C61 H77C 3.1001 no . 1_565
C62 H77A 3.3427 no . 1_565
C62 H77B 3.2470 no . 1_565
C66 H115 3.5383 no . .
C67 H116 3.2725 no . .
C68 H116 3.1755 no . .
C69 H116 3.4954 no . .
C69 H117 3.4775 no . .
C71 H117 3.5885 no . .
C72 H14F 3.3761 no . .
C72 H14H 3.1037 no . .
C73 H88B 3.5696 no . 1_545
C74 H88A 3.2650 no . 1_545
C74 H88B 3.5642 no . 1_545
C75 H88A 3.5516 no . 1_545
C77 H61 3.4248 no . 1_545
C77 H82 3.5730 no . 1_545
C78 H11C 3.4372 no . 3_667
C79 H82 3.4897 no . 1_545
C81 H77B 3.2411 no . 1_565
C82 H77B 2.9846 no . 1_565
C82 H79C 3.5649 no . 1_565
C85 H114 3.4482 no . .
C87 H89B 3.1617 no . 2_656
C89 H54B 3.4363 no . .
C89 H55B 3.2521 no . .
C89 H87A 3.4454 no . 2_656
C89 H89B 3.1620 no . 2_656
C92 H88C 3.4613 no . 1_545
C92 H115 2.9419 no . .
C94 H52 3.3528 no . 2_646
C94 H115 3.4981 no . 2_656
C96 H32B 3.5237 no . 2_646
C98 H114 3.2534 no . 2_656
C100 H32A 3.1943 no . 2_646
C100 H48 3.3067 no . 2_656
C102 H32A 3.5082 no . 2_646
C102 H32B 3.1705 no . 2_646
C103 H32A 3.4378 no . 2_646
C104 H34A 3.3584 no . 2_646
C105 H34A 3.0750 no . 2_646
C105 H34C 3.1914 no . 2_646
C106 H32B 3.5449 no . 2_646
C106 H34A 3.5034 no . 2_646
C106 H34C 3.0436 no . 2_646
C107 H32B 3.1068 no . 2_646
C110 H34C 3.4284 no . 2_646
C110 H78C 3.4131 no . 3_667
C112 H19 3.3666 no . .
C112 H24C 3.1856 no . .
C112 H62 3.5392 no . .
C113 H24C 3.0545 no . .
C114 H24C 3.5533 no . .
C114 H85 3.0657 no . .
C115 H85 3.3933 no . .
C116 H55A 3.0187 no . 1_545
C116 H55B 2.9587 no . 1_545
C116 H55C 3.5530 no . 1_545
C117 H55A 3.1845 no . 1_545
C117 H71 3.4079 no . .
C118 H24C 3.3143 no . .
C119 H23C 3.3802 no . .
C119 H24C 3.5717 no . .
C122 H23C 3.5507 no . .
C122 H60 3.5302 no . .
C123 H23C 3.1445 no . .
C124 H23C 3.0622 no . .
C124 H24C 3.5156 no . .
C125 H54C 3.2008 no . .
C126 H14I 2.9874 no . 1_565
C126 H54C 3.4210 no . .
C127 H14C 3.4590 no . 1_565
C127 H14I 3.0444 no . 1_565
C127 H54C 3.4240 no . .
C127 H137 3.2110 no . 1_565
C128 H54C 3.2174 no . .
C129 H54C 2.9664 no . .
C130 H23C 3.5195 no . .
C130 H54C 2.9734 no . .
C132 H22A 3.5135 no . 1_565
C132 H24B 3.3565 no . 1_565
C132 H136 2.9096 no . 1_565
C132 H137 2.9460 no . 1_565
C132 H159 3.4039 no . 1_565
C133 H4 3.5699 no . .
C133 H16B 3.2191 no . 1_565
C133 H159 3.4461 no . 1_565
C134 H22A 3.3485 no . 1_565
C134 H26 3.1966 no . .
C136 H13A 3.1454 no . 1_545
C136 H13B 3.3172 no . 1_545
C137 H13A 3.1415 no . 1_545
C137 H13B 3.1686 no . 1_545
C137 H127 3.3604 no . 1_545
C139 H71 3.3676 no . .
C140 H59 3.3250 no . .
C142 H127 3.5835 no . 1_545
C143 H11C 3.0481 no . 3_667
C143 H72 3.3728 no . .
C143 H78C 3.5579 no . .
C144 H60 3.5720 no . 1_545
C144 H61 3.2353 no . 1_545
C144 H72 3.1461 no . .
C144 H77C 3.3135 no . .
C144 H126 3.2466 no . 1_545
C147 H60 3.1161 no . .
C149 H158 3.0901 no . 6_556
C149 H159 3.0352 no . 6_556
C155 H122 3.5152 no . 6_546
C155 H162 3.4570 no . 6_546
C158 H13B 3.2252 no . 1_545
C158 H23A 3.5554 no . .
C159 H13B 3.2388 no . 1_545
C159 H13C 3.4515 no . 1_545
C159 H23A 3.3277 no . .
C160 H23A 3.2192 no . .
C160 H23B 3.3771 no . .
C161 H14A 3.3647 no . 6_556
C161 H14B 3.4163 no . 6_556
C161 H23A 3.2178 no . .
C161 H23B 3.0348 no . .
C162 H14A 3.3123 no . 6_556
C162 H14B 3.5069 no . 6_556
C162 H23A 3.4013 no . .
C162 H23B 3.5551 no . .
C164 H5 3.5681 no . 1_545
C164 H13F 3.5353 no . 1_545
C165 H10B 3.5191 no . 8_464
C165 H34A 3.5964 no . 7_576
C165 H34B 2.8857 no . 7_576
H4 C10 3.5480 no . 7_576
H4 C30 3.5551 no . 7_576
H4 C133 3.5699 no . .
H4 H13E 3.1341 no . .
H4 H13F 3.1462 no . .
H4 H30 2.7124 no . 7_576
H5 N38 2.5494 no . 7_576
H5 C12 3.4901 no . 7_576
H5 C37 3.1273 no . 7_576
H5 C164 3.5681 no . 1_565
H5 H12 3.5519 no . 7_576
H5 H16B 3.2033 no . 1_565
H5 H16C 3.0368 no . 1_565
H5 H33B 2.9908 no . 7_586
H6 C16 3.1858 no . 7_576
H6 C22 3.3879 no . 1_565
H6 C33 3.2912 no . 7_586
H6 H16 2.7104 no . 7_576
H6 H22B 3.0479 no . 1_565
H6 H22C 2.9823 no . 1_565
H6 H33A 3.3425 no . 7_586
H6 H33B 2.7026 no . 7_586
H6 H33C 3.3217 no . 7_586
H7 O1 3.4723 no . 7_576
H7 C2 3.5887 no . 7_576
H7 H16 2.8362 no . 7_576
H7 H22B 2.9710 no . 1_565
H10A H78B 3.3051 no . 3_667
H10B N38 3.3192 no . 2_656
H10B C165 3.5191 no . 8_565
H10B H16C 3.1263 no . 8_565
H10B H16E 3.3023 no . 8_565
H10B H16F 2.9270 no . 8_565
H10B H34A 3.1144 no . 2_646
H10C H14D 2.9677 no . 3_667
H10C H16E 3.2812 no . 8_565
H10C H78B 3.5206 no . 3_667
H10C H78C 3.2166 no . 3_667
H11A C34 3.3561 no . 2_646
H11A H34A 3.4629 no . 2_646
H11A H34B 3.4111 no . 2_646
H11A H34C 2.7013 no . 2_646
H11B H78A 3.1918 no . 3_667
H11B H78C 3.3376 no . 3_667
H11C C78 3.4372 no . 3_667
H11C C143 3.0481 no . 3_667
H11C H14D 2.8047 no . 3_667
H11C H14E 3.0159 no . 3_667
H11C H14F 2.8071 no . 3_667
H11C H78A 3.4175 no . 3_667
H11C H78C 2.7737 no . 3_667
H12 N101 2.5769 no . 2_656
H12 H5 3.5519 no . 7_576
H12 H32A 3.4283 no . 1_545
H13A C55 3.5883 no . .
H13A C136 3.1454 no . 1_565
H13A C137 3.1415 no . 1_565
H13A H24B 3.1840 no . 1_565
H13A H55A 3.0034 no . .
H13A H55C 3.5695 no . .
H13A H136 2.5665 no . 1_565
H13A H137 2.5390 no . 1_565
H13B N150 2.9478 no . 6_556
H13B C136 3.3172 no . 1_565
H13B C137 3.1686 no . 1_565
H13B C158 3.2252 no . 1_565
H13B C159 3.2388 no . 1_565
H13B H136 2.8178 no . 1_565
H13B H137 2.4843 no . 1_565
H13B H158 2.8244 no . 1_565
H13B H159 2.8056 no . 1_565
H13C C22 3.4947 no . 1_565
H13C C24 3.5261 no . 1_565
H13C C159 3.4515 no . 1_565
H13C H22A 2.6283 no . 1_565
H13C H23A 2.8075 no . 1_565
H13C H24B 2.6644 no . 1_565
H13C H136 2.8531 no . 1_565
H13C H137 3.5702 no . 1_565
H13C H159 3.1779 no . 1_565
H13D N150 2.7934 no . 6_556
H13D H16B 3.0080 no . 1_565
H13D H159 2.8193 no . 1_565
H13E O1 2.7894 no . .
H13E C2 2.9051 no . .
H13E C3 3.0793 no . .
H13E C4 3.2323 no . .
H13E H4 3.1341 no . .
H13F C3 3.1787 no . .
H13F C4 3.0029 no . .
H13F C5 3.4431 no . .
H13F C164 3.5353 no . 1_565
H13F H4 3.1462 no . .
H13F H16B 2.5648 no . 1_565
H13F H22A 3.1520 no . 1_565
H13F H159 3.2702 no . 1_565
H13G C2 3.0048 no . .
H13G C3 3.2045 no . .
H13G C8 3.1261 no . .
H13G C9 2.8243 no . .
H13G C10 3.4027 no . .
H13G C13 3.3748 no . .
H13G C14 2.7853 no . .
H13G H26 3.2702 no . .
H13H N53 3.2492 no . .
H13H C49 3.1928 no . .
H13H C50 2.8885 no . .
H13H C51 3.1533 no . .
H13H H26 3.1085 no . .
H13H H49 3.5916 no . .
H13H H51 3.5165 no . .
H13H H54C 3.4641 no . .
H13H H55A 3.4225 no . .
H13I C8 3.3336 no . .
H13I C9 3.5182 no . .
H13I C22 3.3117 no . 1_565
H13I C26 3.4923 no . .
H13I H22A 2.4126 no . 1_565
H13I H22B 3.4575 no . 1_565
H13I H24B 3.2042 no . 1_565
H13I H26 2.7001 no . .
H14A C161 3.3647 no . 6_546
H14A C162 3.3123 no . 6_546
H14A H161 3.1929 no . 6_546
H14A H162 3.1142 no . 6_546
H14B N148 3.0494 no . 1_545
H14B C161 3.4163 no . 6_546
H14B C162 3.5069 no . 6_546
H14B H126 3.3881 no . 1_545
H14B H161 3.5492 no . 6_546
H14C N150 3.1689 no . 6_546
H14C C127 3.4590 no . 1_545
H14C H126 3.1557 no . 1_545
H14C H127 2.6884 no . 1_545
H14D H10C 2.9677 no . 3_667
H14D H11C 2.8047 no . 3_667
H14D H16E 3.4229 no . 6_546
H14D H78C 3.2757 no . .
H14E H11C 3.0159 no . 3_667
H14E H16E 3.3859 no . 6_546
H14F C72 3.3761 no . .
H14F H11C 2.8071 no . 3_667
H14F H72 2.5930 no . .
H14F H78C 2.9328 no . .
H14G N148 3.4490 no . 1_545
H14G C60 3.2873 no . 1_545
H14G C61 3.3562 no . 1_545
H14G H60 2.6540 no . 1_545
H14G H61 2.8027 no . 1_545
H14G H72 3.4756 no . .
H14G H77C 3.0556 no . .
H14G H126 3.0346 no . 1_545
H14H C72 3.1037 no . .
H14H H54A 3.3546 no . 1_545
H14H H55C 3.3709 no . 1_545
H14H H61 3.1814 no . 1_545
H14H H71 3.4789 no . .
H14H H72 2.2588 no . .
H14H H77C 2.6827 no . .
H14I C126 2.9874 no . 1_545
H14I C127 3.0444 no . 1_545
H14I H54A 3.0766 no . 1_545
H14I H55C 3.5141 no . 1_545
H14I H61 3.1897 no . 1_545
H14I H126 2.6060 no . 1_545
H14I H127 2.7108 no . 1_545
H16 C6 3.0129 no . 7_576
H16 C7 3.0672 no . 7_576
H16 H6 2.7104 no . 7_576
H16 H7 2.8362 no . 7_576
H16A N148 3.4388 no . 6_546
H16B C5 3.5199 no . 1_545
H16B C133 3.2191 no . 1_545
H16B H5 3.2033 no . 1_545
H16B H13D 3.0080 no . 1_545
H16B H13F 2.5648 no . 1_545
H16C N38 3.0049 no . 7_566
H16C H5 3.0368 no . 1_545
H16C H10B 3.1263 no . 8_464
H16D H22C 3.5727 no . .
H16D H23B 3.0446 no . .
H16D H34B 2.7333 no . 7_576
H16E H10B 3.3023 no . 8_464
H16E H10C 3.2812 no . 8_464
H16E H14D 3.4229 no . 6_556
H16E H14E 3.3859 no . 6_556
H16E H34B 3.1796 no . 7_576
H16F C34 2.9523 no . 7_576
H16F H10B 2.9270 no . 8_464
H16F H33B 3.5671 no . 7_576
H16F H34A 2.7262 no . 7_576
H16F H34B 2.3270 no . 7_576
H16F H34C 3.5398 no . 7_576
H17 H33A 2.9651 no . 7_576
H17 H33C 3.5260 no . 1_545
H19 O111 3.2141 no . .
H19 C112 3.3666 no . .
H19 H32C 3.1648 no . 1_545
H19 H130 2.9360 no . .
H20 N101 2.9917 no . 2_656
H20 H32C 3.5308 no . 1_545
H20 H129 3.2545 no . .
H20 H130 3.1944 no . .
H22A C6 3.5227 no . 1_545
H22A C7 3.5702 no . 1_545
H22A C132 3.5135 no . 1_545
H22A C134 3.3485 no . 1_545
H22A H13C 2.6283 no . 1_545
H22A H13F 3.1520 no . 1_545
H22A H13I 2.4126 no . 1_545
H22A H26 3.5220 no . 1_545
H22B C6 3.2550 no . 1_545
H22B C7 3.2108 no . 1_545
H22B C26 3.3955 no . 1_545
H22B C27 3.1400 no . 1_545
H22B H6 3.0479 no . 1_545
H22B H7 2.9710 no . 1_545
H22B H13I 3.4575 no . 1_545
H22B H26 3.3171 no . 1_545
H22B H27 2.8788 no . 1_545
H22B H33C 3.1592 no . 1_545
H22C C6 3.2757 no . 1_545
H22C H6 2.9823 no . 1_545
H22C H16D 3.5727 no . .
H23A C158 3.5554 no . .
H23A C159 3.3277 no . .
H23A C160 3.2192 no . .
H23A C161 3.2178 no . .
H23A C162 3.4013 no . .
H23A H13C 2.8075 no . 1_545
H23A H136 3.2102 no . .
H23B C160 3.3771 no . .
H23B C161 3.0348 no . .
H23B C162 3.5551 no . .
H23B H16D 3.0446 no . .
H23B H161 2.9824 no . .
H23C C119 3.3802 no . .
H23C C122 3.5507 no . .
H23C C123 3.1445 no . .
H23C C124 3.0622 no . .
H23C C130 3.5195 no . .
H23C H130 2.8893 no . .
H24A N95 3.5822 no . 2_656
H24A C26 3.5867 no . 1_545
H24A C27 3.2439 no . 1_545
H24A H26 3.1567 no . 1_545
H24A H27 2.4608 no . 1_545
H24A H32C 3.5108 no . 1_545
H24B C132 3.3565 no . 1_545
H24B H13A 3.1840 no . 1_545
H24B H13C 2.6644 no . 1_545
H24B H13I 3.2042 no . 1_545
H24B H136 3.3116 no . .
H24C C112 3.1856 no . .
H24C C113 3.0545 no . .
H24C C114 3.5533 no . .
H24C C118 3.3143 no . .
H24C C119 3.5717 no . .
H24C C124 3.5156 no . .
H26 C134 3.1966 no . .
H26 H13G 3.2702 no . .
H26 H13H 3.1085 no . .
H26 H13I 2.7001 no . .
H26 H22A 3.5220 no . 1_565
H26 H22B 3.3171 no . 1_565
H26 H24A 3.1567 no . 1_565
H27 C24 3.3897 no . 1_565
H27 H22B 2.8788 no . 1_565
H27 H24A 2.4608 no . 1_565
H30 O1 3.0786 no . 7_576
H30 C4 3.3990 no . 7_576
H30 H4 2.7124 no . 7_576
H32A N38 3.3029 no . 1_565
H32A N101 2.9680 no . 2_666
H32A C100 3.1943 no . 2_666
H32A C102 3.5082 no . 2_666
H32A C103 3.4378 no . 2_666
H32A H12 3.4283 no . 1_565
H32B N95 3.5814 no . 2_666
H32B C96 3.5237 no . 2_666
H32B C102 3.1705 no . 2_666
H32B C106 3.5449 no . 2_666
H32B C107 3.1068 no . 2_666
H32B H107 3.3015 no . 2_666
H32C N101 3.5760 no . 2_666
H32C C19 3.1641 no . 1_565
H32C C20 3.3813 no . 1_565
H32C H19 3.1648 no . 1_565
H32C H20 3.5308 no . 1_565
H32C H24A 3.5108 no . 1_565
H33A H6 3.3425 no . 7_586
H33A H17 2.9651 no . 7_576
H33B N38 3.4714 no . 1_565
H33B C5 3.5496 no . 7_586
H33B C6 3.4200 no . 7_586
H33B H5 2.9908 no . 7_586
H33B H6 2.7026 no . 7_586
H33B H16F 3.5671 no . 7_576
H33C C16 3.3491 no . 1_565
H33C C17 3.2066 no . 1_565
H33C C18 3.3847 no . 1_565
H33C H6 3.3217 no . 7_586
H33C H17 3.5260 no . 1_565
H33C H22B 3.1592 no . 1_565
H34A N38 3.1113 no . 1_565
H34A N108 3.2550 no . 2_666
H34A C104 3.3584 no . 2_666
H34A C105 3.0750 no . 2_666
H34A C106 3.5034 no . 2_666
H34A C165 3.5964 no . 7_576
H34A H10B 3.1144 no . 2_666
H34A H11A 3.4629 no . 2_666
H34A H16F 2.7262 no . 7_576
H34B C165 2.8857 no . 7_576
H34B H11A 3.4111 no . 2_666
H34B H16D 2.7333 no . 7_576
H34B H16E 3.1796 no . 7_576
H34B H16F 2.3270 no . 7_576
H34C N108 3.3545 no . 2_666
H34C C105 3.1914 no . 2_666
H34C C106 3.0436 no . 2_666
H34C C110 3.4284 no . 2_666
H34C H11A 2.7013 no . 2_666
H34C H16F 3.5398 no . 7_576
H34C H106 3.0420 no . 2_666
H48 N101 2.4803 no . 2_656
H48 C100 3.3067 no . 2_656
H48 H87B 3.3668 no . 2_656
H49 O111 3.0915 no . .
H49 H13H 3.5916 no . .
H49 H129 3.5777 no . .
H51 N95 3.2863 no . 2_666
H51 H13H 3.5165 no . .
H52 N95 2.9338 no . 2_666
H52 C94 3.3528 no . 2_666
H54A C61 3.5865 no . .
H54A H14H 3.3546 no . 1_565
H54A H14I 3.0766 no . 1_565
H54A H61 2.7249 no . .
H54A H89A 3.4223 no . .
H54B O111 2.9488 no . .
H54B C89 3.4363 no . .
H54B H61 3.3855 no . .
H54B H62 3.2371 no . .
H54B H89A 2.4847 no . .
H54C O111 2.7104 no . .
H54C C125 3.2008 no . .
H54C C126 3.4210 no . .
H54C C127 3.4240 no . .
H54C C128 3.2174 no . .
H54C C129 2.9664 no . .
H54C C130 2.9734 no . .
H54C H13H 3.4641 no . .
H54C H61 3.5973 no . .
H54C H129 3.3605 no . .
H54C H130 3.3859 no . .
H55A C116 3.0187 no . 1_565
H55A C117 3.1845 no . 1_565
H55A H13A 3.0034 no . .
H55A H13H 3.4225 no . .
H55A H116 2.8067 no . 1_565
H55A H117 3.0911 no . 1_565
H55B C89 3.2521 no . .
H55B C116 2.9587 no . 1_565
H55B H88B 3.3014 no . .
H55B H89A 2.7247 no . .
H55B H89C 2.8888 no . .
H55B H116 2.3046 no . 1_565
H55C C116 3.5530 no . 1_565
H55C H13A 3.5695 no . .
H55C H14H 3.3709 no . 1_565
H55C H14I 3.5141 no . 1_565
H55C H89A 3.4926 no . .
H55C H116 3.0085 no . 1_565
H55C H117 3.2231 no . 1_565
H59 C140 3.3250 no . .
H59 H140 2.4166 no . .
H60 N148 2.5878 no . .
H60 C122 3.5302 no . .
H60 C144 3.5720 no . 1_565
H60 C147 3.1161 no . .
H60 H14G 2.6540 no . 1_565
H60 H126 3.4183 no . .
H61 C54 3.3967 no . .
H61 C77 3.4248 no . 1_565
H61 C144 3.2353 no . 1_565
H61 H14G 2.8027 no . 1_565
H61 H14H 3.1814 no . 1_565
H61 H14I 3.1897 no . 1_565
H61 H54A 2.7249 no . .
H61 H54B 3.3855 no . .
H61 H54C 3.5973 no . .
H61 H77A 3.4903 no . 1_565
H61 H77B 3.3213 no . 1_565
H61 H77C 2.9222 no . 1_565
H61 H126 3.4428 no . .
H62 C112 3.5392 no . .
H62 H54B 3.2371 no . .
H62 H77B 3.1553 no . 1_565
H67 N46 2.6732 no . 2_646
H67 H88C 3.0503 no . 1_545
H67 H116 3.4909 no . .
H71 C117 3.4079 no . .
H71 C139 3.3676 no . .
H71 H14H 3.4789 no . .
H71 H116 3.3282 no . .
H71 H117 2.7493 no . .
H71 H139 3.4365 no . .
H72 C143 3.3728 no . .
H72 C144 3.1461 no . .
H72 H14F 2.5930 no . .
H72 H14G 3.4756 no . .
H72 H14H 2.2588 no . .
H74 H88A 3.2833 no . 1_545
H75 N46 3.3862 no . 2_646
H77A C60 3.4521 no . 1_545
H77A C61 3.2117 no . 1_545
H77A C62 3.3427 no . 1_545
H77A H61 3.4903 no . 1_545
H77A H81 3.5120 no . 1_545
H77B C61 3.3417 no . 1_545
H77B C62 3.2470 no . 1_545
H77B C81 3.2411 no . 1_545
H77B C82 2.9846 no . 1_545
H77B H61 3.3213 no . 1_545
H77B H62 3.1553 no . 1_545
H77B H81 3.1496 no . 1_545
H77B H82 2.7042 no . 1_545
H77B H88A 3.5109 no . 1_545
H77B H88B 3.2520 no . 1_545
H77C C60 3.5345 no . 1_545
H77C C61 3.1001 no . 1_545
H77C C144 3.3135 no . .
H77C H14G 3.0556 no . .
H77C H14H 2.6827 no . .
H77C H61 2.9222 no . 1_545
H78A H11B 3.1918 no . 3_667
H78A H11C 3.4175 no . 3_667
H78B H10A 3.3051 no . 3_667
H78B H10C 3.5206 no . 3_667
H78C C110 3.4131 no . 3_667
H78C C143 3.5579 no . .
H78C H10C 3.2166 no . 3_667
H78C H11B 3.3376 no . 3_667
H78C H11C 2.7737 no . 3_667
H78C H14D 3.2757 no . .
H78C H14F 2.9328 no . .
H79A H81 3.3631 no . 1_545
H79A H82 3.5800 no . 1_545
H79C N40 3.0302 no . 2_646
H79C C82 3.5649 no . 1_545
H79C H81 3.5541 no . 1_545
H79C H82 2.7310 no . 1_545
H79C H88A 3.3106 no . 1_545
H81 H77A 3.5120 no . 1_565
H81 H77B 3.1496 no . 1_565
H81 H79A 3.3631 no . 1_565
H81 H79C 3.5541 no . 1_565
H82 N40 2.8864 no . 2_656
H82 C77 3.5730 no . 1_565
H82 C79 3.4897 no . 1_565
H82 H77B 2.7042 no . 1_565
H82 H79A 3.5800 no . 1_565
H82 H79C 2.7310 no . 1_565
H84 N99 3.0835 no . 2_656
H84 H84 3.2561 no . 2_656
H84 H87A 3.4443 no . 2_656
H84 H89B 3.5096 no . 2_656
H85 N99 2.7067 no . 2_656
H85 C114 3.0657 no . .
H85 C115 3.3933 no . .
H85 H114 2.6818 no . .
H85 H115 3.2693 no . .
H87A C48 3.5349 no . 2_656
H87A C89 3.4454 no . 2_656
H87A H84 3.4443 no . 2_656
H87A H89B 2.5880 no . 2_656
H87B N40 3.4636 no . 2_656
H87B C39 3.5723 no . 2_656
H87B C41 3.3352 no . 2_656
H87B C45 3.5103 no . 2_656
H87B C47 3.1023 no . 2_656
H87B C48 3.2340 no . 2_656
H87B H48 3.3668 no . 2_656
H87C N46 3.5799 no . 2_656
H87C C47 3.4021 no . 2_656
H87C C51 3.5784 no . 2_656
H87C C52 3.3364 no . 2_656
H87C H89B 2.9831 no . 2_656
H87C H89C 3.4567 no . 2_656
H88A N40 3.2863 no . 2_656
H88A C74 3.2650 no . 1_565
H88A C75 3.5516 no . 1_565
H88A H74 3.2833 no . 1_565
H88A H77B 3.5109 no . 1_565
H88A H79C 3.3106 no . 1_565
H88B C73 3.5696 no . 1_565
H88B C74 3.5642 no . 1_565
H88B H55B 3.3014 no . .
H88B H77B 3.2520 no . 1_565
H88C N46 3.0025 no . 2_656
H88C N93 3.0422 no . 1_565
H88C C45 3.5004 no . 2_656
H88C C92 3.4613 no . 1_565
H88C H67 3.0503 no . 1_565
H89A N53 2.8586 no . .
H89A C50 3.2883 no . .
H89A C54 3.0535 no . .
H89A C55 3.1904 no . .
H89A H54A 3.4223 no . .
H89A H54B 2.4847 no . .
H89A H55B 2.7247 no . .
H89A H55C 3.4926 no . .
H89B C87 3.1617 no . 2_656
H89B C89 3.1620 no . 2_656
H89B H84 3.5096 no . 2_656
H89B H87A 2.5880 no . 2_656
H89B H87C 2.9831 no . 2_656
H89B H89B 2.3430 no . 2_656
H89B H89C 3.2936 no . 2_656
H89C N93 2.8554 no . 1_565
H89C H55B 2.8888 no . .
H89C H87C 3.4567 no . 2_656
H89C H89B 3.2936 no . 2_656
H103 N40 2.8269 no . 2_656
H103 C39 3.0309 no . 2_656
H104 N38 3.3567 no . 2_656
H104 N40 3.3258 no . 2_656
H104 C37 3.4963 no . 2_656
H104 C39 3.4649 no . 2_656
H106 H34C 3.0420 no . 2_646
H107 N46 2.6234 no . 2_646
H107 C45 3.2763 no . 2_646
H107 H32B 3.3015 no . 2_646
H114 N95 3.2945 no . 2_656
H114 N99 2.6300 no . 2_656
H114 C85 3.4482 no . .
H114 C98 3.2534 no . 2_656
H114 H85 2.6818 no . .
H115 N93 2.6399 no . .
H115 N95 3.3193 no . 2_656
H115 C66 3.5383 no . .
H115 C92 2.9419 no . .
H115 C94 3.4981 no . 2_656
H115 H85 3.2693 no . .
H116 N93 3.1895 no . .
H116 C55 2.8543 no . 1_545
H116 C67 3.2725 no . .
H116 C68 3.1755 no . .
H116 C69 3.4954 no . .
H116 H55A 2.8067 no . 1_545
H116 H55B 2.3046 no . 1_545
H116 H55C 3.0085 no . 1_545
H116 H67 3.4909 no . .
H116 H71 3.3282 no . .
H117 C55 3.4897 no . 1_545
H117 C57 3.4637 no . .
H117 C69 3.4775 no . .
H117 C71 3.5885 no . .
H117 H55A 3.0911 no . 1_545
H117 H55C 3.2231 no . 1_545
H117 H71 2.7493 no . .
H122 N156 2.5804 no . 6_556
H122 C155 3.5152 no . 6_556
H126 C144 3.2466 no . 1_565
H126 H14B 3.3881 no . 1_565
H126 H14C 3.1557 no . 1_565
H126 H14G 3.0346 no . 1_565
H126 H14I 2.6060 no . 1_565
H126 H60 3.4183 no . .
H126 H61 3.4428 no . .
H127 N150 2.9221 no . 6_556
H127 C137 3.3604 no . 1_565
H127 C142 3.5835 no . 1_565
H127 H14C 2.6884 no . 1_565
H127 H14I 2.7108 no . 1_565
H127 H137 2.4181 no . 1_565
H129 O1 3.5011 no . .
H129 C2 3.4776 no . .
H129 C13 3.2558 no . .
H129 C14 3.3452 no . .
H129 C15 3.1732 no . .
H129 C20 3.2282 no . .
H129 H20 3.2545 no . .
H129 H49 3.5777 no . .
H129 H54C 3.3605 no . .
H130 C18 3.3106 no . .
H130 C19 2.8069 no . .
H130 C20 2.9816 no . .
H130 H19 2.9360 no . .
H130 H20 3.1944 no . .
H130 H23C 2.8893 no . .
H130 H54C 3.3859 no . .
H136 C132 2.9096 no . 1_545
H136 H13A 2.5665 no . 1_545
H136 H13B 2.8178 no . 1_545
H136 H13C 2.8531 no . 1_545
H136 H23A 3.2102 no . .
H136 H24B 3.3116 no . .
H137 C127 3.2110 no . 1_545
H137 C132 2.9460 no . 1_545
H137 H13A 2.5390 no . 1_545
H137 H13B 2.4843 no . 1_545
H137 H13C 3.5702 no . 1_545
H137 H127 2.4181 no . 1_545
H139 O56 3.2272 no . .
H139 H71 3.4365 no . .
H140 O56 2.7020 no . .
H140 C57 3.1520 no . .
H140 C58 3.2657 no . .
H140 C59 2.9411 no . .
H140 H59 2.4166 no . .
H158 N150 2.7868 no . 6_546
H158 C149 3.0901 no . 6_546
H158 H13B 2.8244 no . 1_545
H159 N150 2.6995 no . 6_546
H159 C132 3.4039 no . 1_545
H159 C133 3.4461 no . 1_545
H159 C149 3.0352 no . 6_546
H159 H13B 2.8056 no . 1_545
H159 H13C 3.1779 no . 1_545
H159 H13D 2.8193 no . 1_545
H159 H13F 3.2702 no . 1_545
H161 H14A 3.1929 no . 6_556
H161 H14B 3.5492 no . 6_556
H161 H23B 2.9824 no . .
H162 N156 2.4834 no . 6_556
H162 C155 3.4570 no . 6_556
H162 H14A 3.1142 no . 6_556

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.004 0.000 1153 258 ' '
2 0.500 0.710 0.000 1153 258 ' '
3 0.154 0.371 0.115 5 0 ' '
4 0.654 0.871 0.115 5 0 ' '
5 0.500 0.418 0.500 1153 258 ' '
6 1.000 -0.082 0.500 1153 258 ' '
7 0.345 0.871 0.385 5 0 ' '
8 0.845 0.371 0.385 5 0 ' '
9 0.154 0.629 0.615 5 0 ' '
10 0.654 0.129 0.615 5 0 ' '
11 0.345 0.129 0.885 4 0 ' '
12 0.845 0.629 0.885 4 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_kiji0423_01_
_database_code_depnum_ccdc_archive 'CCDC 1920269'
loop_
_audit_author_name
_audit_author_address
'Shin-ichiro Kato'
;The University of Shiga Prefecture
Japan
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C48 H49 N3'
_chemical_formula_moiety         'C48 H49 N3'
_chemical_formula_weight         667.94
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.1504(15)
_cell_length_b                   11.5820(11)
_cell_length_c                   14.992(2)
_cell_angle_alpha                85.880(6)
_cell_angle_beta                 86.682(6)
_cell_angle_gamma                79.303(7)
_cell_volume                     1895.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6671
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716.00
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  0.997

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            31529
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         3.112
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8639
_reflns_number_gt                6982
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1189
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8639
_refine_ls_number_parameters     470
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0668P)²+0.3773P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N16 N 0.85404(11) -0.08394(11) 0.34184(10) 0.0394(3) Uani 1 2 d . . .
N18 N 0.57563(10) -0.18010(11) 0.52019(7) 0.0287(2) Uani 1 2 d . . .
N25 N 0.45712(9) 0.44548(9) -0.27258(7) 0.0216(2) Uani 1 2 d . . .
C1 C 0.53088(10) 0.00093(10) 0.32216(8) 0.0180(2) Uani 1 2 d . . .
C2 C 0.54431(10) 0.07593(10) 0.23933(7) 0.0179(2) Uani 1 2 d . . .
C3 C 0.63695(10) 0.13759(11) 0.20710(8) 0.0186(2) Uani 1 2 d . . .
C4 C 0.62499(11) 0.19152(11) 0.12032(8) 0.0200(2) Uani 1 2 d . . .
C5 C 0.52178(10) 0.19690(11) 0.07139(7) 0.0188(2) Uani 1 2 d . . .
C6 C 0.42186(10) 0.14755(10) 0.10879(8) 0.0182(2) Uani 1 2 d . . .
C7 C 0.43615(10) 0.08543(10) 0.19153(8) 0.0177(2) Uani 1 2 d . . .
C8 C 0.34883(10) 0.02524(10) 0.24659(8) 0.0177(2) Uani 1 2 d . . .
C9 C 0.23296(10) 0.00644(11) 0.22944(8) 0.0201(2) Uani 1 2 d . . .
C10 C 0.16870(11) -0.05188(11) 0.29531(9) 0.0230(3) Uani 1 2 d . . .
C11 C 0.21910(11) -0.08957(11) 0.37708(9) 0.0240(3) Uani 1 2 d . . .
C12 C 0.33662(11) -0.07470(11) 0.39418(8) 0.0215(2) Uani 1 2 d . . .
C13 C 0.40257(10) -0.01829(10) 0.32805(8) 0.0184(2) Uani 1 2 d . . .
C14 C 0.62081(11) -0.05717(11) 0.37546(8) 0.0203(2) Uani 1 2 d . . .
C15 C 0.75012(12) -0.06574(12) 0.35535(9) 0.0258(3) Uani 1 2 d . . .
C17 C 0.59421(11) -0.12638(11) 0.45523(8) 0.0219(2) Uani 1 2 d . . .
C19 C 0.51234(10) 0.26343(11) -0.01794(8) 0.0188(2) Uani 1 2 d . . .
C20 C 0.56764(11) 0.21139(11) -0.09447(8) 0.0217(2) Uani 1 2 d . . .
C21 C 0.55374(11) 0.27083(11) -0.17815(8) 0.0230(3) Uani 1 2 d . . .
C22 C 0.48408(11) 0.38378(11) -0.18707(8) 0.0200(2) Uani 1 2 d . . .
C23 C 0.43089(12) 0.43639(11) -0.11026(8) 0.0244(3) Uani 1 2 d . . .
C24 C 0.44457(12) 0.37691(11) -0.02659(8) 0.0249(3) Uani 1 2 d . . .
C26 C 0.55823(12) 0.49894(11) -0.31648(8) 0.0246(3) Uani 1 2 d . . .
C27 C 0.60165(14) 0.57876(13) -0.25361(10) 0.0332(3) Uani 1 2 d . . .
C28 C 0.66644(13) 0.41216(13) -0.35435(9) 0.0315(3) Uani 1 2 d . . .
C29 C 0.39652(12) 0.37616(12) -0.32959(8) 0.0255(3) Uani 1 2 d . . .
C30 C 0.36253(15) 0.44329(13) -0.41824(9) 0.0342(3) Uani 1 2 d . . .
C31 C 0.28113(14) 0.34792(15) -0.27977(10) 0.0374(3) Uani 1 2 d . . .
C32 C 0.73445(10) 0.16652(11) 0.26065(8) 0.0193(2) Uani 1 2 d . . .
C33 C 0.70654(11) 0.20715(11) 0.34618(8) 0.0200(2) Uani 1 2 d . . .
C34 C 0.79368(11) 0.24776(11) 0.39270(8) 0.0207(2) Uani 1 2 d . . .
C35 C 0.91092(11) 0.25105(11) 0.35554(8) 0.0206(2) Uani 1 2 d . . .
C36 C 0.93837(11) 0.20792(11) 0.27040(8) 0.0224(2) Uani 1 2 d . . .
C37 C 0.85274(11) 0.16684(11) 0.22372(8) 0.0217(2) Uani 1 2 d . . .
C38 C 1.00590(11) 0.30457(12) 0.40125(9) 0.0246(3) Uani 1 2 d . . .
C39 C 0.96196(14) 0.34373(14) 0.49469(9) 0.0348(3) Uani 1 2 d . . .
C40 C 1.12532(15) 0.21634(16) 0.40940(14) 0.0504(5) Uani 1 2 d . . .
C41 C 1.03162(15) 0.41299(15) 0.34306(11) 0.0386(3) Uani 1 2 d . . .
C42 C 0.30342(10) 0.17251(11) 0.06262(8) 0.0197(2) Uani 1 2 d . . .
C43 C 0.28673(11) 0.11970(12) -0.01513(8) 0.0230(3) Uani 1 2 d . . .
C44 C 0.17672(12) 0.14975(12) -0.05791(9) 0.0263(3) Uani 1 2 d . . .
C45 C 0.08051(11) 0.23363(12) -0.02465(8) 0.0239(3) Uani 1 2 d . . .
C46 C 0.09854(11) 0.28592(12) 0.05297(9) 0.0254(3) Uani 1 2 d . . .
C47 C 0.20835(11) 0.25595(11) 0.09613(8) 0.0236(3) Uani 1 2 d . . .
C48 C -0.03990(12) 0.26352(14) -0.07388(9) 0.0317(3) Uani 1 2 d . . .
C49 C -0.01406(15) 0.3095(2) -0.17049(11) 0.0565(5) Uani 1 2 d . . .
C50 C -0.09437(13) 0.15108(16) -0.07509(12) 0.0418(4) Uani 1 2 d . . .
C51 C -0.13424(13) 0.35700(14) -0.02792(11) 0.0383(4) Uani 1 2 d . . .
H4 H 0.69054 0.22593 0.09384 0.0240 Uiso 1 2 calc R . .
H9 H 0.19803 0.03294 0.17363 0.0241 Uiso 1 2 calc R . .
H10 H 0.08981 -0.06585 0.28403 0.0276 Uiso 1 2 calc R . .
H11 H 0.1728 -0.12612 0.42217 0.0288 Uiso 1 2 calc R . .
H12 H 0.37131 -0.10246 0.44986 0.0258 Uiso 1 2 calc R . .
H20 H 0.61539 0.13444 -0.08941 0.0260 Uiso 1 2 calc R . .
H21 H 0.59204 0.23416 -0.22974 0.0276 Uiso 1 2 calc R . .
H23 H 0.38461 0.51401 -0.11511 0.0293 Uiso 1 2 calc R . .
H24 H 0.40733 0.41405 0.0251 0.0299 Uiso 1 2 calc R . .
H26 H 0.5231 0.55079 -0.36836 0.0295 Uiso 1 2 calc R . .
H27A H 0.656 0.62559 -0.28703 0.0398 Uiso 1 2 calc R . .
H27B H 0.64591 0.53058 -0.2053 0.0398 Uiso 1 2 calc R . .
H27C H 0.53097 0.63144 -0.22805 0.0398 Uiso 1 2 calc R . .
H28A H 0.71029 0.36604 -0.30498 0.0378 Uiso 1 2 calc R . .
H28B H 0.72181 0.45572 -0.39002 0.0378 Uiso 1 2 calc R . .
H28C H 0.63651 0.35914 -0.39231 0.0378 Uiso 1 2 calc R . .
H29 H 0.45334 0.30083 -0.34173 0.0306 Uiso 1 2 calc R . .
H30A H 0.43702 0.45016 -0.45466 0.0411 Uiso 1 2 calc R . .
H30B H 0.3169 0.52209 -0.40691 0.0411 Uiso 1 2 calc R . .
H30C H 0.31176 0.40087 -0.45023 0.0411 Uiso 1 2 calc R . .
H31A H 0.23008 0.42086 -0.26033 0.0449 Uiso 1 2 calc R . .
H31B H 0.30376 0.2944 -0.22735 0.0449 Uiso 1 2 calc R . .
H31C H 0.23549 0.31035 -0.31964 0.0449 Uiso 1 2 calc R . .
H33 H 0.62725 0.20716 0.37303 0.0240 Uiso 1 2 calc R . .
H34 H 0.77275 0.27384 0.45118 0.0249 Uiso 1 2 calc R . .
H36 H 1.01801 0.20678 0.24387 0.0268 Uiso 1 2 calc R . .
H37 H 0.87453 0.13856 0.16598 0.0260 Uiso 1 2 calc R . .
H39A H 0.94485 0.27577 0.53277 0.0417 Uiso 1 2 calc R . .
H39B H 0.88737 0.40343 0.49038 0.0417 Uiso 1 2 calc R . .
H39C H 1.02551 0.37709 0.52082 0.0417 Uiso 1 2 calc R . .
H40A H 1.15667 0.19272 0.34974 0.0604 Uiso 1 2 calc R . .
H40B H 1.11062 0.14685 0.44666 0.0604 Uiso 1 2 calc R . .
H40C H 1.18538 0.25277 0.43704 0.0604 Uiso 1 2 calc R . .
H41A H 0.95634 0.47183 0.33895 0.0463 Uiso 1 2 calc R . .
H41B H 1.06081 0.38944 0.28297 0.0463 Uiso 1 2 calc R . .
H41C H 1.09408 0.44674 0.37021 0.0463 Uiso 1 2 calc R . .
H43 H 0.35075 0.06284 -0.03912 0.0276 Uiso 1 2 calc R . .
H44 H 0.16665 0.11262 -0.11076 0.0316 Uiso 1 2 calc R . .
H46 H 0.03482 0.34307 0.07698 0.0305 Uiso 1 2 calc R . .
H47 H 0.21849 0.29289 0.14906 0.0284 Uiso 1 2 calc R . .
H49A H 0.02342 0.37956 -0.16973 0.0677 Uiso 1 2 calc R . .
H49B H -0.09086 0.32998 -0.20148 0.0677 Uiso 1 2 calc R . .
H49C H 0.04175 0.24835 -0.20184 0.0677 Uiso 1 2 calc R . .
H50A H -0.17043 0.16872 -0.10713 0.0502 Uiso 1 2 calc R . .
H50B H -0.1114 0.12205 -0.01351 0.0502 Uiso 1 2 calc R . .
H50C H -0.03599 0.09081 -0.10542 0.0502 Uiso 1 2 calc R . .
H51A H -0.14853 0.33026 0.03465 0.0459 Uiso 1 2 calc R . .
H51B H -0.21106 0.36934 -0.05886 0.0459 Uiso 1 2 calc R . .
H51C H -0.10338 0.43111 -0.03019 0.0459 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N16 C15 1.1474(18) yes . .
N18 C17 1.1471(16) yes . .
N25 C22 1.4414(16) yes . .
N25 C26 1.4840(17) yes . .
N25 C29 1.4827(18) yes . .
C1 C2 1.4801(16) yes . .
C1 C13 1.4849(17) yes . .
C1 C14 1.3645(16) yes . .
C2 C3 1.4061(17) yes . .
C2 C7 1.4211(16) yes . .
C3 C4 1.4046(17) yes . .
C3 C32 1.4878(18) yes . .
C4 C5 1.3896(17) yes . .
C5 C6 1.4144(17) yes . .
C5 C19 1.4954(16) yes . .
C6 C7 1.3906(16) yes . .
C6 C42 1.4974(16) yes . .
C7 C8 1.4804(17) yes . .
C8 C9 1.3906(17) yes . .
C8 C13 1.4102(16) yes . .
C9 C10 1.3953(18) yes . .
C10 C11 1.3860(19) yes . .
C11 C12 1.3934(18) yes . .
C12 C13 1.3969(17) yes . .
C14 C15 1.4424(18) yes . .
C14 C17 1.4388(17) yes . .
C19 C20 1.3926(17) yes . .
C19 C24 1.3905(17) yes . .
C20 C21 1.3895(17) yes . .
C21 C22 1.3936(16) yes . .
C22 C23 1.3916(17) yes . .
C23 C24 1.3893(17) yes . .
C26 C27 1.524(2) yes . .
C26 C28 1.5300(18) yes . .
C29 C30 1.5215(18) yes . .
C29 C31 1.526(2) yes . .
C32 C33 1.3959(17) yes . .
C32 C37 1.4012(17) yes . .
C33 C34 1.3953(19) yes . .
C34 C35 1.3971(17) yes . .
C35 C36 1.4007(17) yes . .
C35 C38 1.538(2) yes . .
C36 C37 1.3862(19) yes . .
C38 C39 1.5289(19) yes . .
C38 C40 1.526(2) yes . .
C38 C41 1.539(2) yes . .
C42 C43 1.3918(18) yes . .
C42 C47 1.3921(16) yes . .
C43 C44 1.3920(18) yes . .
C44 C45 1.4015(17) yes . .
C45 C46 1.391(2) yes . .
C45 C48 1.5403(18) yes . .
C46 C47 1.3929(18) yes . .
C48 C49 1.537(2) yes . .
C48 C50 1.537(3) yes . .
C48 C51 1.534(2) yes . .
C4 H4 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 1.000 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29 1.000 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C41 H41A 0.980 no . .
C41 H41B 0.980 no . .
C41 H41C 0.980 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C49 H49A 0.980 no . .
C49 H49B 0.980 no . .
C49 H49C 0.980 no . .
C50 H50A 0.980 no . .
C50 H50B 0.980 no . .
C50 H50C 0.980 no . .
C51 H51A 0.980 no . .
C51 H51B 0.980 no . .
C51 H51C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C22 N25 C26 114.86(10) yes . . .
C22 N25 C29 111.27(10) yes . . .
C26 N25 C29 116.22(10) yes . . .
C2 C1 C13 106.53(9) yes . . .
C2 C1 C14 127.84(11) yes . . .
C13 C1 C14 124.76(11) yes . . .
C1 C2 C3 131.87(10) yes . . .
C1 C2 C7 107.70(10) yes . . .
C3 C2 C7 120.34(10) yes . . .
C2 C3 C4 116.35(11) yes . . .
C2 C3 C32 126.01(11) yes . . .
C4 C3 C32 116.91(11) yes . . .
C3 C4 C5 123.08(11) yes . . .
C4 C5 C6 120.15(10) yes . . .
C4 C5 C19 119.80(11) yes . . .
C6 C5 C19 119.87(10) yes . . .
C5 C6 C7 117.44(10) yes . . .
C5 C6 C42 119.42(10) yes . . .
C7 C6 C42 122.92(11) yes . . .
C2 C7 C6 121.83(11) yes . . .
C2 C7 C8 108.49(10) yes . . .
C6 C7 C8 129.62(11) yes . . .
C7 C8 C9 131.23(11) yes . . .
C7 C8 C13 108.38(10) yes . . .
C9 C8 C13 120.38(11) yes . . .
C8 C9 C10 119.10(11) yes . . .
C9 C10 C11 120.49(12) yes . . .
C10 C11 C12 121.04(12) yes . . .
C11 C12 C13 118.87(11) yes . . .
C1 C13 C8 108.05(10) yes . . .
C1 C13 C12 131.82(11) yes . . .
C8 C13 C12 119.99(11) yes . . .
C1 C14 C15 125.08(11) yes . . .
C1 C14 C17 121.89(11) yes . . .
C15 C14 C17 112.79(10) yes . . .
N16 C15 C14 173.36(15) yes . . .
N18 C17 C14 177.84(15) yes . . .
C5 C19 C20 120.62(10) yes . . .
C5 C19 C24 120.58(10) yes . . .
C20 C19 C24 118.76(11) yes . . .
C19 C20 C21 120.71(11) yes . . .
C20 C21 C22 120.57(11) yes . . .
N25 C22 C21 123.08(11) yes . . .
N25 C22 C23 118.21(10) yes . . .
C21 C22 C23 118.56(11) yes . . .
C22 C23 C24 120.88(11) yes . . .
C19 C24 C23 120.51(11) yes . . .
N25 C26 C27 110.40(10) yes . . .
N25 C26 C28 115.55(11) yes . . .
C27 C26 C28 110.57(12) yes . . .
N25 C29 C30 111.49(12) yes . . .
N25 C29 C31 109.03(11) yes . . .
C30 C29 C31 109.27(12) yes . . .
C3 C32 C33 120.32(10) yes . . .
C3 C32 C37 121.42(11) yes . . .
C33 C32 C37 117.87(12) yes . . .
C32 C33 C34 120.80(11) yes . . .
C33 C34 C35 121.73(11) yes . . .
C34 C35 C36 116.83(12) yes . . .
C34 C35 C38 123.29(11) yes . . .
C36 C35 C38 119.81(11) yes . . .
C35 C36 C37 121.93(11) yes . . .
C32 C37 C36 120.81(11) yes . . .
C35 C38 C39 112.67(11) yes . . .
C35 C38 C40 110.67(12) yes . . .
C35 C38 C41 108.35(11) yes . . .
C39 C38 C40 108.34(12) yes . . .
C39 C38 C41 108.26(12) yes . . .
C40 C38 C41 108.43(12) yes . . .
C6 C42 C43 122.46(10) yes . . .
C6 C42 C47 118.80(11) yes . . .
C43 C42 C47 118.66(11) yes . . .
C42 C43 C44 120.35(11) yes . . .
C43 C44 C45 121.38(13) yes . . .
C44 C45 C46 117.66(11) yes . . .
C44 C45 C48 119.58(12) yes . . .
C46 C45 C48 122.76(11) yes . . .
C45 C46 C47 121.17(11) yes . . .
C42 C47 C46 120.78(12) yes . . .
C45 C48 C49 109.45(11) yes . . .
C45 C48 C50 108.71(12) yes . . .
C45 C48 C51 112.18(12) yes . . .
C49 C48 C50 109.45(14) yes . . .
C49 C48 C51 108.72(13) yes . . .
C50 C48 C51 108.29(12) yes . . .
C3 C4 H4 118.455 no . . .
C5 C4 H4 118.464 no . . .
C8 C9 H9 120.448 no . . .
C10 C9 H9 120.448 no . . .
C9 C10 H10 119.755 no . . .
C11 C10 H10 119.755 no . . .
C10 C11 H11 119.480 no . . .
C12 C11 H11 119.483 no . . .
C11 C12 H12 120.565 no . . .
C13 C12 H12 120.562 no . . .
C19 C20 H20 119.649 no . . .
C21 C20 H20 119.644 no . . .
C20 C21 H21 119.722 no . . .
C22 C21 H21 119.705 no . . .
C22 C23 H23 119.553 no . . .
C24 C23 H23 119.567 no . . .
C19 C24 H24 119.749 no . . .
C23 C24 H24 119.745 no . . .
N25 C26 H26 106.600 no . . .
C27 C26 H26 106.589 no . . .
C28 C26 H26 106.591 no . . .
C26 C27 H27A 109.474 no . . .
C26 C27 H27B 109.471 no . . .
C26 C27 H27C 109.473 no . . .
H27A C27 H27B 109.471 no . . .
H27A C27 H27C 109.472 no . . .
H27B C27 H27C 109.466 no . . .
C26 C28 H28A 109.469 no . . .
C26 C28 H28B 109.468 no . . .
C26 C28 H28C 109.466 no . . .
H28A C28 H28B 109.476 no . . .
H28A C28 H28C 109.476 no . . .
H28B C28 H28C 109.473 no . . .
N25 C29 H29 109.002 no . . .
C30 C29 H29 109.001 no . . .
C31 C29 H29 109.019 no . . .
C29 C30 H30A 109.473 no . . .
C29 C30 H30B 109.461 no . . .
C29 C30 H30C 109.471 no . . .
H30A C30 H30B 109.472 no . . .
H30A C30 H30C 109.476 no . . .
H30B C30 H30C 109.475 no . . .
C29 C31 H31A 109.476 no . . .
C29 C31 H31B 109.462 no . . .
C29 C31 H31C 109.472 no . . .
H31A C31 H31B 109.471 no . . .
H31A C31 H31C 109.478 no . . .
H31B C31 H31C 109.468 no . . .
C32 C33 H33 119.593 no . . .
C34 C33 H33 119.606 no . . .
C33 C34 H34 119.141 no . . .
C35 C34 H34 119.134 no . . .
C35 C36 H36 119.034 no . . .
C37 C36 H36 119.031 no . . .
C32 C37 H37 119.597 no . . .
C36 C37 H37 119.591 no . . .
C38 C39 H39A 109.472 no . . .
C38 C39 H39B 109.477 no . . .
C38 C39 H39C 109.468 no . . .
H39A C39 H39B 109.475 no . . .
H39A C39 H39C 109.469 no . . .
H39B C39 H39C 109.467 no . . .
C38 C40 H40A 109.478 no . . .
C38 C40 H40B 109.471 no . . .
C38 C40 H40C 109.472 no . . .
H40A C40 H40B 109.469 no . . .
H40A C40 H40C 109.470 no . . .
H40B C40 H40C 109.467 no . . .
C38 C41 H41A 109.466 no . . .
C38 C41 H41B 109.468 no . . .
C38 C41 H41C 109.465 no . . .
H41A C41 H41B 109.477 no . . .
H41A C41 H41C 109.475 no . . .
H41B C41 H41C 109.477 no . . .
C42 C43 H43 119.823 no . . .
C44 C43 H43 119.828 no . . .
C43 C44 H44 119.307 no . . .
C45 C44 H44 119.311 no . . .
C45 C46 H46 119.417 no . . .
C47 C46 H46 119.415 no . . .
C42 C47 H47 119.611 no . . .
C46 C47 H47 119.613 no . . .
C48 C49 H49A 109.465 no . . .
C48 C49 H49B 109.470 no . . .
C48 C49 H49C 109.466 no . . .
H49A C49 H49B 109.475 no . . .
H49A C49 H49C 109.473 no . . .
H49B C49 H49C 109.479 no . . .
C48 C50 H50A 109.469 no . . .
C48 C50 H50B 109.467 no . . .
C48 C50 H50C 109.464 no . . .
H50A C50 H50B 109.480 no . . .
H50A C50 H50C 109.466 no . . .
H50B C50 H50C 109.481 no . . .
C48 C51 H51A 109.473 no . . .
C48 C51 H51B 109.473 no . . .
C48 C51 H51C 109.467 no . . .
H51A C51 H51B 109.472 no . . .
H51A C51 H51C 109.471 no . . .
H51B C51 H51C 109.472 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C22 N25 C26 C27 -54.24(12) no . . . .
C22 N25 C26 C28 72.16(13) no . . . .
C26 N25 C22 C21 -78.46(14) no . . . .
C26 N25 C22 C23 106.15(11) no . . . .
C22 N25 C29 C30 177.36(8) no . . . .
C22 N25 C29 C31 56.63(11) no . . . .
C29 N25 C22 C21 56.20(14) no . . . .
C29 N25 C22 C23 -119.19(11) no . . . .
C26 N25 C29 C30 -48.65(12) no . . . .
C26 N25 C29 C31 -169.37(8) no . . . .
C29 N25 C26 C27 173.40(8) no . . . .
C29 N25 C26 C28 -60.20(12) no . . . .
C2 C1 C13 C8 9.34(12) no . . . .
C2 C1 C13 C12 -175.04(10) no . . . .
C13 C1 C2 C3 168.00(10) no . . . .
C13 C1 C2 C7 -8.52(11) no . . . .
C2 C1 C14 C15 -6.7(2) no . . . .
C2 C1 C14 C17 179.25(10) no . . . .
C14 C1 C2 C3 -22.4(2) no . . . .
C14 C1 C2 C7 161.03(11) no . . . .
C13 C1 C14 C15 161.08(11) no . . . .
C13 C1 C14 C17 -12.97(19) no . . . .
C14 C1 C13 C8 -160.62(11) no . . . .
C14 C1 C13 C12 15.0(2) no . . . .
C1 C2 C3 C4 173.95(10) no . . . .
C1 C2 C3 C32 -16.22(19) no . . . .
C1 C2 C7 C6 -177.92(9) no . . . .
C1 C2 C7 C8 4.64(12) no . . . .
C3 C2 C7 C6 5.08(16) no . . . .
C3 C2 C7 C8 -172.35(9) no . . . .
C7 C2 C3 C4 -9.89(15) no . . . .
C7 C2 C3 C32 159.93(9) no . . . .
C2 C3 C4 C5 7.27(17) no . . . .
C2 C3 C32 C33 -42.91(17) no . . . .
C2 C3 C32 C37 144.40(11) no . . . .
C4 C3 C32 C33 126.86(11) no . . . .
C4 C3 C32 C37 -45.82(15) no . . . .
C32 C3 C4 C5 -163.50(10) no . . . .
C3 C4 C5 C6 0.52(18) no . . . .
C3 C4 C5 C19 175.60(10) no . . . .
C4 C5 C6 C7 -5.66(16) no . . . .
C4 C5 C6 C42 169.13(10) no . . . .
C4 C5 C19 C20 82.74(15) no . . . .
C4 C5 C19 C24 -99.55(13) no . . . .
C6 C5 C19 C20 -102.18(12) no . . . .
C6 C5 C19 C24 75.54(15) no . . . .
C19 C5 C6 C7 179.27(9) no . . . .
C19 C5 C6 C42 -5.94(16) no . . . .
C5 C6 C7 C2 2.91(16) no . . . .
C5 C6 C7 C8 179.76(10) no . . . .
C5 C6 C42 C43 74.90(15) no . . . .
C5 C6 C42 C47 -101.85(12) no . . . .
C7 C6 C42 C43 -110.61(13) no . . . .
C7 C6 C42 C47 72.65(15) no . . . .
C42 C6 C7 C2 -171.69(10) no . . . .
C42 C6 C7 C8 5.16(19) no . . . .
C2 C7 C8 C9 -177.73(10) no . . . .
C2 C7 C8 C13 1.24(12) no . . . .
C6 C7 C8 C9 5.1(2) no . . . .
C6 C7 C8 C13 -175.94(11) no . . . .
C7 C8 C9 C10 -178.58(10) no . . . .
C7 C8 C13 C1 -6.59(12) no . . . .
C7 C8 C13 C12 177.17(9) no . . . .
C9 C8 C13 C1 172.51(9) no . . . .
C9 C8 C13 C12 -3.72(16) no . . . .
C13 C8 C9 C10 2.55(16) no . . . .
C8 C9 C10 C11 0.63(17) no . . . .
C9 C10 C11 C12 -2.70(18) no . . . .
C10 C11 C12 C13 1.52(18) no . . . .
C11 C12 C13 C1 -173.53(10) no . . . .
C11 C12 C13 C8 1.67(17) no . . . .
C5 C19 C20 C21 176.67(10) no . . . .
C5 C19 C24 C23 -176.80(10) no . . . .
C20 C19 C24 C23 0.96(19) no . . . .
C24 C19 C20 C21 -1.09(19) no . . . .
C19 C20 C21 C22 -0.01(19) no . . . .
C20 C21 C22 N25 -174.15(11) no . . . .
C20 C21 C22 C23 1.23(19) no . . . .
N25 C22 C23 C24 174.25(11) no . . . .
C21 C22 C23 C24 -1.4(2) no . . . .
C22 C23 C24 C19 0.3(2) no . . . .
C3 C32 C33 C34 -172.32(10) no . . . .
C3 C32 C37 C36 171.93(10) no . . . .
C33 C32 C37 C36 -0.93(17) no . . . .
C37 C32 C33 C34 0.62(17) no . . . .
C32 C33 C34 C35 0.92(17) no . . . .
C33 C34 C35 C36 -2.07(17) no . . . .
C33 C34 C35 C38 174.75(10) no . . . .
C34 C35 C36 C37 1.76(17) no . . . .
C34 C35 C38 C39 4.94(16) no . . . .
C34 C35 C38 C40 126.41(11) no . . . .
C34 C35 C38 C41 -114.82(12) no . . . .
C36 C35 C38 C39 -178.33(9) no . . . .
C36 C35 C38 C40 -56.85(14) no . . . .
C36 C35 C38 C41 61.91(13) no . . . .
C38 C35 C36 C37 -175.18(9) no . . . .
C35 C36 C37 C32 -0.29(17) no . . . .
C6 C42 C43 C44 -177.06(10) no . . . .
C6 C42 C47 C46 177.03(10) no . . . .
C43 C42 C47 C46 0.16(18) no . . . .
C47 C42 C43 C44 -0.30(18) no . . . .
C42 C43 C44 C45 0.3(2) no . . . .
C43 C44 C45 C46 -0.14(19) no . . . .
C43 C44 C45 C48 -179.61(11) no . . . .
C44 C45 C46 C47 -0.01(19) no . . . .
C44 C45 C48 C49 -59.16(16) no . . . .
C44 C45 C48 C50 60.34(15) no . . . .
C44 C45 C48 C51 -179.93(11) no . . . .
C46 C45 C48 C49 121.40(13) no . . . .
C46 C45 C48 C50 -119.10(13) no . . . .
C46 C45 C48 C51 0.63(18) no . . . .
C48 C45 C46 C47 179.44(11) no . . . .
C45 C46 C47 C42 -0.00(19) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N16 C1 3.5783(17) no . .
N16 C17 3.3710(18) no . .
N16 C32 3.1495(17) no . .
N16 C33 3.4693(17) no . .
N16 C37 3.2895(18) no . .
N18 C1 3.5140(16) no . .
N18 C12 3.3474(16) no . .
N18 C15 3.4025(18) no . .
C1 C32 3.2864(18) no . .
C1 C33 3.4077(19) no . .
C2 C5 2.7930(15) no . .
C2 C15 3.1045(17) no . .
C2 C33 3.1391(19) no . .
C3 C6 2.8670(17) no . .
C3 C14 3.2820(17) no . .
C3 C15 3.2477(18) no . .
C4 C7 2.7559(18) no . .
C4 C20 3.3028(18) no . .
C4 C24 3.4261(17) no . .
C4 C33 3.5820(18) no . .
C4 C37 3.0094(18) no . .
C5 C43 3.2835(19) no . .
C5 C47 3.4378(17) no . .
C6 C9 3.2850(17) no . .
C6 C20 3.4675(17) no . .
C6 C24 3.2643(17) no . .
C7 C43 3.5648(18) no . .
C7 C47 3.2481(16) no . .
C8 C11 2.7750(18) no . .
C8 C42 3.1524(17) no . .
C8 C47 3.5596(16) no . .
C9 C12 2.8129(17) no . .
C9 C42 3.1959(17) no . .
C9 C47 3.3704(17) no . .
C10 C13 2.7830(18) no . .
C12 C14 3.2077(18) no . .
C12 C17 3.0055(18) no . .
C13 C17 2.9840(17) no . .
C14 C32 3.4067(18) no . .
C14 C33 3.3650(19) no . .
C15 C32 2.9305(18) no . .
C15 C33 3.1016(19) no . .
C15 C37 3.5467(19) no . .
C19 C22 2.8095(17) no . .
C19 C42 2.8977(17) no . .
C19 C43 3.2609(19) no . .
C20 C23 2.7659(17) no . .
C21 C24 2.7713(17) no . .
C21 C26 3.2455(17) no . .
C21 C28 3.3158(19) no . .
C21 C29 2.9975(17) no . .
C21 C31 3.419(2) no . .
C22 C27 2.905(2) no . .
C22 C28 3.1736(18) no . .
C22 C31 2.832(2) no . .
C23 C26 3.4134(18) no . .
C23 C27 3.339(2) no . .
C23 C29 3.4671(18) no . .
C23 C31 3.435(2) no . .
C24 C42 3.2488(19) no . .
C24 C47 3.5670(19) no . .
C26 C30 2.925(2) no . .
C28 C29 3.112(2) no . .
C28 C30 3.522(2) no . .
C32 C35 2.8449(19) no . .
C33 C36 2.7641(17) no . .
C34 C37 2.7657(17) no . .
C34 C39 2.906(2) no . .
C34 C41 3.565(2) no . .
C36 C40 3.050(2) no . .
C36 C41 3.054(2) no . .
C42 C45 2.8251(17) no . .
C43 C46 2.7725(17) no . .
C44 C47 2.763(2) no . .
C44 C49 3.050(2) no . .
C44 C50 3.046(2) no . .
C46 C50 3.593(2) no . .
C46 C51 2.883(2) no . .
N18 C1 3.2814(17) no . 2_656
N18 C13 3.3967(18) no . 2_656
N18 C14 3.5754(17) no . 2_656
N18 C30 3.445(2) no . 2_655
N18 C40 3.498(2) no . 2_756
C1 N18 3.2814(17) no . 2_656
C10 C36 3.5875(16) no . 1_455
C10 C40 3.594(2) no . 1_455
C11 C40 3.563(2) no . 1_455
C12 C17 3.5692(19) no . 2_656
C13 N18 3.3967(18) no . 2_656
C14 N18 3.5754(17) no . 2_656
C17 C12 3.5692(19) no . 2_656
C17 C17 3.5695(17) no . 2_656
C17 C29 3.5464(19) no . 2_655
C23 C24 3.591(2) no . 2_665
C24 C23 3.591(2) no . 2_665
C24 C24 3.470(2) no . 2_665
C29 C17 3.5464(19) no . 2_655
C30 N18 3.445(2) no . 2_655
C36 C10 3.5875(16) no . 1_655
C40 N18 3.498(2) no . 2_756
C40 C10 3.594(2) no . 1_655
C40 C11 3.563(2) no . 1_655
N16 H37 3.5801 no . .
N18 H12 2.5480 no . .
N25 H21 2.6805 no . .
N25 H23 2.5821 no . .
N25 H27A 3.3035 no . .
N25 H27B 2.7530 no . .
N25 H27C 2.5867 no . .
N25 H28A 2.8272 no . .
N25 H28B 3.3650 no . .
N25 H28C 2.7061 no . .
N25 H30A 2.7477 no . .
N25 H30B 2.6230 no . .
N25 H30C 3.3160 no . .
N25 H31A 2.5943 no . .
N25 H31B 2.6929 no . .
N25 H31C 3.2940 no . .
C1 H12 2.8866 no . .
C1 H33 2.9582 no . .
C2 H4 3.2450 no . .
C2 H33 2.8909 no . .
C3 H33 2.6596 no . .
C3 H37 2.6868 no . .
C4 H20 3.2709 no . .
C4 H24 3.4815 no . .
C4 H37 2.8484 no . .
C5 H20 2.6652 no . .
C5 H24 2.6638 no . .
C5 H43 3.2599 no . .
C5 H47 3.5161 no . .
C6 H4 3.2791 no . .
C6 H9 3.1144 no . .
C6 H20 3.5651 no . .
C6 H24 3.2263 no . .
C6 H43 2.7043 no . .
C6 H47 2.6288 no . .
C7 H9 2.8630 no . .
C7 H47 3.1406 no . .
C8 H10 3.2601 no . .
C8 H12 3.2925 no . .
C8 H47 3.4325 no . .
C9 H11 3.2675 no . .
C9 H47 3.4256 no . .
C10 H12 3.2765 no . .
C11 H9 3.2725 no . .
C12 H10 3.2723 no . .
C13 H9 3.2901 no . .
C13 H11 3.2605 no . .
C14 H12 3.0590 no . .
C14 H33 3.0732 no . .
C15 H33 3.2262 no . .
C17 H12 2.4546 no . .
C19 H4 2.6279 no . .
C19 H21 3.2716 no . .
C19 H23 3.2668 no . .
C19 H43 3.2359 no . .
C20 H4 3.2370 no . .
C20 H24 3.2549 no . .
C20 H31B 3.5922 no . .
C20 H43 3.2565 no . .
C21 H23 3.2537 no . .
C21 H27B 3.3460 no . .
C21 H28A 2.8121 no . .
C21 H28C 3.4267 no . .
C21 H29 2.7275 no . .
C21 H31B 2.8835 no . .
C22 H20 3.2708 no . .
C22 H24 3.2721 no . .
C22 H26 3.2769 no . .
C22 H27B 2.6901 no . .
C22 H27C 3.0240 no . .
C22 H28A 2.9787 no . .
C22 H28C 3.4320 no . .
C22 H29 2.6365 no . .
C22 H31A 3.0419 no . .
C22 H31B 2.5460 no . .
C23 H21 3.2544 no . .
C23 H27B 3.0530 no . .
C23 H27C 3.0987 no . .
C23 H31A 3.3013 no . .
C23 H31B 3.0600 no . .
C24 H4 3.4898 no . .
C24 H20 3.2539 no . .
C26 H21 3.2082 no . .
C26 H23 3.4880 no . .
C26 H29 2.8193 no . .
C26 H30A 2.6857 no . .
C26 H30B 3.0419 no . .
C27 H23 3.2556 no . .
C27 H28A 2.6809 no . .
C27 H28B 2.7205 no . .
C27 H28C 3.3533 no . .
C28 H21 2.8863 no . .
C28 H27A 2.7168 no . .
C28 H27B 2.6817 no . .
C28 H27C 3.3545 no . .
C28 H29 2.8974 no . .
C28 H30A 2.9886 no . .
C29 H21 2.8968 no . .
C29 H26 2.6864 no . .
C29 H28A 3.5187 no . .
C29 H28C 2.7611 no . .
C30 H26 2.5360 no . .
C30 H28C 3.0678 no . .
C30 H31A 2.7391 no . .
C30 H31B 3.3296 no . .
C30 H31C 2.6082 no . .
C31 H21 3.5750 no . .
C31 H30A 3.3300 no . .
C31 H30B 2.7422 no . .
C31 H30C 2.6029 no . .
C31 H49A 3.2032 no . .
C31 H49C 3.2261 no . .
C32 H4 2.5955 no . .
C32 H34 3.2764 no . .
C32 H36 3.2735 no . .
C33 H37 3.2571 no . .
C34 H36 3.2444 no . .
C34 H39A 2.8402 no . .
C34 H39B 2.7825 no . .
C34 H41A 3.4571 no . .
C35 H33 3.2884 no . .
C35 H37 3.2864 no . .
C35 H39A 2.7479 no . .
C35 H39B 2.7476 no . .
C35 H39C 3.3885 no . .
C35 H40A 2.6956 no . .
C35 H40B 2.7200 no . .
C35 H40C 3.3642 no . .
C35 H41A 2.6892 no . .
C35 H41B 2.6607 no . .
C35 H41C 3.3464 no . .
C36 H34 3.2455 no . .
C36 H40A 2.7417 no . .
C36 H40B 3.3146 no . .
C36 H41A 3.3379 no . .
C36 H41B 2.7334 no . .
C37 H4 2.6995 no . .
C37 H33 3.2578 no . .
C38 H34 2.7433 no . .
C38 H36 2.6755 no . .
C39 H34 2.5300 no . .
C39 H40A 3.3295 no . .
C39 H40B 2.6759 no . .
C39 H40C 2.6401 no . .
C39 H41A 2.6723 no . .
C39 H41B 3.3377 no . .
C39 H41C 2.6628 no . .
C40 H36 2.8346 no . .
C40 H39A 2.6799 no . .
C40 H39B 3.3286 no . .
C40 H39C 2.6377 no . .
C40 H41A 3.3367 no . .
C40 H41B 2.6844 no . .
C40 H41C 2.6534 no . .
C41 H36 2.9342 no . .
C41 H39A 3.3397 no . .
C41 H39B 2.6640 no . .
C41 H39C 2.6664 no . .
C41 H40A 2.6686 no . .
C41 H40B 3.3395 no . .
C41 H40C 2.6629 no . .
C42 H9 2.6184 no . .
C42 H24 3.2228 no . .
C42 H44 3.2671 no . .
C42 H46 3.2724 no . .
C43 H9 3.1036 no . .
C43 H47 3.2539 no . .
C44 H31B 3.3345 no . .
C44 H46 3.2514 no . .
C44 H49A 3.2891 no . .
C44 H49C 2.7584 no . .
C44 H50B 3.3123 no . .
C44 H50C 2.7323 no . .
C45 H43 3.2883 no . .
C45 H47 3.2761 no . .
C45 H49A 2.6880 no . .
C45 H49B 3.3607 no . .
C45 H49C 2.7042 no . .
C45 H50A 3.3524 no . .
C45 H50B 2.6891 no . .
C45 H50C 2.6754 no . .
C45 H51A 2.7174 no . .
C45 H51B 3.3887 no . .
C45 H51C 2.7738 no . .
C46 H9 3.3693 no . .
C46 H44 3.2492 no . .
C46 H49A 3.5343 no . .
C46 H50B 3.5024 no . .
C46 H51A 2.7333 no . .
C46 H51C 2.8407 no . .
C47 H9 2.7746 no . .
C47 H24 3.2193 no . .
C47 H43 3.2551 no . .
C48 H44 2.6761 no . .
C48 H46 2.7314 no . .
C49 H31A 3.3937 no . .
C49 H31B 3.5717 no . .
C49 H31C 3.4683 no . .
C49 H44 2.8762 no . .
C49 H50A 2.6913 no . .
C49 H50B 3.3580 no . .
C49 H50C 2.6973 no . .
C49 H51A 3.3471 no . .
C49 H51B 2.6985 no . .
C49 H51C 2.6574 no . .
C50 H44 2.8858 no . .
C50 H49A 3.3580 no . .
C50 H49B 2.7097 no . .
C50 H49C 2.6790 no . .
C50 H51A 2.6997 no . .
C50 H51B 2.6407 no . .
C50 H51C 3.3417 no . .
C51 H46 2.4993 no . .
C51 H49A 2.7086 no . .
C51 H49B 2.6491 no . .
C51 H49C 3.3460 no . .
C51 H50A 2.6613 no . .
C51 H50B 2.6797 no . .
C51 H50C 3.3420 no . .
H4 H20 3.2229 no . .
H4 H37 2.3941 no . .
H9 H10 2.3482 no . .
H9 H43 3.5531 no . .
H9 H47 3.0558 no . .
H10 H11 2.3253 no . .
H11 H12 2.3441 no . .
H20 H21 2.3303 no . .
H20 H43 3.2442 no . .
H21 H28A 2.3816 no . .
H21 H28C 2.8109 no . .
H21 H29 2.3405 no . .
H21 H31B 3.1589 no . .
H23 H24 2.3294 no . .
H23 H27B 3.1731 no . .
H23 H27C 2.7483 no . .
H23 H31A 3.2148 no . .
H23 H31B 3.4286 no . .
H24 H47 3.1821 no . .
H26 H27A 2.2958 no . .
H26 H27B 2.8447 no . .
H26 H27C 2.3747 no . .
H26 H28A 2.8491 no . .
H26 H28B 2.2999 no . .
H26 H28C 2.3822 no . .
H26 H29 3.1272 no . .
H26 H30A 2.1747 no . .
H26 H30B 2.4892 no . .
H26 H30C 3.4978 no . .
H27A H28A 2.9829 no . .
H27A H28B 2.5618 no . .
H27B H28A 2.4814 no . .
H27B H28B 2.9897 no . .
H27B H28C 3.5673 no . .
H27C H28A 3.5690 no . .
H28A H29 3.1825 no . .
H28B H30A 3.3865 no . .
H28C H29 2.3370 no . .
H28C H30A 2.4823 no . .
H29 H30A 2.3214 no . .
H29 H30B 2.8638 no . .
H29 H30C 2.4141 no . .
H29 H31A 2.8682 no . .
H29 H31B 2.3291 no . .
H29 H31C 2.4156 no . .
H30A H31C 3.4817 no . .
H30B H31A 2.6355 no . .
H30B H31C 2.9627 no . .
H30C H31A 2.9504 no . .
H30C H31B 3.4796 no . .
H30C H31C 2.3449 no . .
H31A H49A 2.7087 no . .
H31A H49C 3.2037 no . .
H31B H44 3.1909 no . .
H31B H49A 3.1868 no . .
H31B H49C 3.0636 no . .
H31C H49A 3.1977 no . .
H31C H49C 2.8729 no . .
H33 H34 2.3273 no . .
H34 H39A 2.3390 no . .
H34 H39B 2.2710 no . .
H34 H39C 3.4978 no . .
H36 H37 2.3164 no . .
H36 H40A 2.2560 no . .
H36 H40B 3.2535 no . .
H36 H41A 3.4147 no . .
H36 H41B 2.3733 no . .
H39A H40A 3.5803 no . .
H39A H40B 2.5078 no . .
H39A H40C 2.9442 no . .
H39A H41A 3.5683 no . .
H39A H41C 3.5623 no . .
H39B H40B 3.5780 no . .
H39B H40C 3.5308 no . .
H39B H41A 2.4776 no . .
H39B H41B 3.5630 no . .
H39B H41C 2.9374 no . .
H39C H40A 3.5314 no . .
H39C H40B 2.9346 no . .
H39C H40C 2.4241 no . .
H39C H41A 2.9551 no . .
H39C H41B 3.5603 no . .
H39C H41C 2.4700 no . .
H40A H41A 3.5710 no . .
H40A H41B 2.4955 no . .
H40A H41C 2.9291 no . .
H40B H41B 3.5795 no . .
H40B H41C 3.5533 no . .
H40C H41A 3.5518 no . .
H40C H41B 2.9665 no . .
H40C H41C 2.4562 no . .
H43 H44 2.3295 no . .
H44 H49A 3.2907 no . .
H44 H49C 2.3183 no . .
H44 H50B 3.3352 no . .
H44 H50C 2.3160 no . .
H46 H47 2.3289 no . .
H46 H51A 2.2092 no . .
H46 H51B 3.4647 no . .
H46 H51C 2.3375 no . .
H49A H50A 3.5932 no . .
H49A H50C 3.5830 no . .
H49A H51A 3.5869 no . .
H49A H51B 3.0325 no . .
H49A H51C 2.5011 no . .
H49B H50A 2.5232 no . .
H49B H50B 3.5984 no . .
H49B H50C 3.0035 no . .
H49B H51A 3.5613 no . .
H49B H51B 2.4814 no . .
H49B H51C 2.8837 no . .
H49C H50A 2.9491 no . .
H49C H50B 3.5782 no . .
H49C H50C 2.4967 no . .
H49C H51B 3.5736 no . .
H49C H51C 3.5708 no . .
H50A H51A 2.9798 no . .
H50A H51B 2.4374 no . .
H50A H51C 3.5457 no . .
H50B H51A 2.5205 no . .
H50B H51B 2.9200 no . .
H50B H51C 3.5876 no . .
H50C H51A 3.5938 no . .
H50C H51B 3.5401 no . .
N16 H10 2.7606 no . 1_655
N16 H31C 3.0198 no . 2_655
N16 H39A 3.3966 no . 2_756
N16 H40B 3.2321 no . 2_756
N16 H44 3.5287 no . 2_655
N16 H49C 2.9752 no . 2_655
N18 H12 3.4960 no . 2_656
N18 H26 3.5589 no . 1_546
N18 H27A 3.5829 no . 1_546
N18 H29 3.1659 no . 2_655
N18 H30A 3.3749 no . 2_655
N18 H30C 2.8733 no . 2_655
N18 H33 2.7478 no . 2_656
N18 H40C 2.7402 no . 2_756
C1 H29 3.4587 no . 2_655
C2 H27C 3.3314 no . 2_665
C2 H43 3.5426 no . 2_655
C3 H27C 2.9923 no . 2_665
C3 H43 3.5258 no . 2_655
C4 H23 3.3877 no . 2_665
C4 H27C 2.9435 no . 2_665
C4 H43 3.2273 no . 2_655
C4 H50B 3.4618 no . 1_655
C4 H51A 3.3828 no . 1_655
C5 H27C 3.1451 no . 2_665
C5 H43 3.1379 no . 2_655
C6 H20 3.4026 no . 2_655
C6 H27C 3.3603 no . 2_665
C6 H43 3.3501 no . 2_655
C7 H20 3.2194 no . 2_655
C7 H27C 3.4518 no . 2_665
C7 H43 3.4981 no . 2_655
C8 H20 3.0620 no . 2_655
C8 H21 2.9798 no . 2_655
C8 H40A 3.0413 no . 1_455
C9 H20 2.9977 no . 2_655
C9 H21 3.0909 no . 2_655
C9 H36 3.0204 no . 1_455
C9 H40A 2.8864 no . 1_455
C9 H50A 3.0285 no . 2_555
C9 H50C 3.3528 no . 2_555
C10 H21 3.2318 no . 2_655
C10 H36 3.2159 no . 1_455
C10 H40A 2.9813 no . 1_455
C10 H40B 3.3004 no . 1_455
C10 H50A 3.2130 no . 2_555
C10 H50C 3.3789 no . 2_555
C11 H21 3.2867 no . 2_655
C11 H28A 3.3918 no . 2_655
C11 H28C 3.2351 no . 2_655
C11 H34 3.2184 no . 2_656
C11 H39A 3.2524 no . 2_656
C11 H40A 3.2152 no . 1_455
C11 H40B 3.0140 no . 1_455
C12 H21 3.1628 no . 2_655
C12 H28C 3.2541 no . 2_655
C12 H29 3.2815 no . 2_655
C12 H34 3.4829 no . 2_656
C12 H40A 3.4080 no . 1_455
C12 H40B 3.3487 no . 1_455
C13 H21 2.9817 no . 2_655
C13 H29 3.3648 no . 2_655
C13 H40A 3.3346 no . 1_455
C14 H12 3.3267 no . 2_656
C14 H29 3.1659 no . 2_655
C14 H31C 3.2124 no . 2_655
C15 H31B 3.5372 no . 2_655
C15 H31C 2.8945 no . 2_655
C15 H40B 3.4199 no . 2_756
C17 H12 3.1907 no . 2_656
C17 H29 2.8732 no . 2_655
C17 H30C 3.1622 no . 2_655
C17 H31C 3.3093 no . 2_655
C17 H40C 3.0945 no . 2_756
C19 H51B 3.5314 no . 1_655
C20 H50A 2.8677 no . 1_655
C20 H51B 3.4189 no . 1_655
C21 H50A 3.2923 no . 1_655
C23 H24 3.1031 no . 2_665
C24 H23 3.3888 no . 2_665
C24 H24 3.1758 no . 2_665
C26 H30A 3.4384 no . 2_664
C27 H24 3.4280 no . 2_665
C27 H47 3.2395 no . 2_665
C28 H30A 3.3340 no . 2_664
C28 H30C 3.5402 no . 2_664
C28 H34 3.4696 no . 1_554
C28 H39A 3.5989 no . 1_554
C28 H39B 3.2825 no . 1_554
C28 H41C 3.3687 no . 2_765
C28 H49B 3.5959 no . 1_655
C30 H26 3.3757 no . 2_664
C30 H28B 3.1523 no . 2_664
C30 H28C 3.5178 no . 2_664
C30 H30A 3.2160 no . 2_664
C30 H34 3.3574 no . 2_665
C30 H39B 3.2128 no . 2_665
C31 H41A 3.1797 no . 2_665
C32 H27C 3.4505 no . 2_665
C33 H12 3.3353 no . 2_656
C33 H26 3.4493 no . 2_665
C33 H27C 3.4459 no . 2_665
C33 H30B 3.2878 no . 2_665
C34 H11 3.0316 no . 2_656
C34 H12 3.4444 no . 2_656
C34 H30B 2.7390 no . 2_665
C35 H30B 3.3965 no . 2_665
C36 H9 3.5146 no . 1_655
C36 H10 3.3025 no . 1_655
C36 H46 3.4099 no . 1_655
C37 H10 3.5143 no . 1_655
C37 H51A 3.2926 no . 1_655
C39 H11 3.3017 no . 2_656
C39 H28B 3.2152 no . 1_556
C39 H30B 3.4930 no . 2_665
C39 H39C 3.2534 no . 2_766
C39 H41C 3.2216 no . 2_766
C41 H27A 3.4893 no . 2_765
C41 H28B 3.5067 no . 2_765
C41 H31A 3.4275 no . 2_665
C41 H39C 3.2356 no . 2_766
C41 H49A 3.4121 no . 2_665
C42 H20 3.5017 no . 2_655
C43 H20 3.2640 no . 2_655
C44 H50B 3.4443 no . 2_555
C46 H36 3.0771 no . 1_455
C46 H37 3.5637 no . 1_455
C46 H51C 3.2807 no . 2_565
C47 H36 3.0754 no . 1_455
C47 H41B 3.4767 no . 1_455
C49 H41A 3.5642 no . 2_665
C50 H4 3.4290 no . 1_455
C50 H9 3.1025 no . 2_555
C50 H10 3.3461 no . 2_555
C50 H20 3.2977 no . 1_455
C51 H4 3.1215 no . 1_455
C51 H23 3.5837 no . 2_565
H4 C50 3.4290 no . 1_655
H4 C51 3.1215 no . 1_655
H4 H23 3.0077 no . 2_665
H4 H27C 3.3564 no . 2_665
H4 H50A 3.3593 no . 1_655
H4 H50B 2.7920 no . 1_655
H4 H51A 2.4360 no . 1_655
H4 H51B 3.0071 no . 1_655
H9 C36 3.5146 no . 1_455
H9 C50 3.1025 no . 2_555
H9 H20 2.8690 no . 2_655
H9 H21 3.5948 no . 2_655
H9 H36 2.7842 no . 1_455
H9 H37 3.5932 no . 1_455
H9 H40A 3.2943 no . 1_455
H9 H50A 2.6797 no . 2_555
H9 H50B 3.3837 no . 2_555
H9 H50C 2.7840 no . 2_555
H10 N16 2.7606 no . 1_455
H10 C36 3.3025 no . 1_455
H10 C37 3.5143 no . 1_455
H10 C50 3.3461 no . 2_555
H10 H36 3.1334 no . 1_455
H10 H37 3.5042 no . 1_455
H10 H39A 3.5875 no . 2_656
H10 H40A 3.4399 no . 1_455
H10 H49B 3.3792 no . 2_555
H10 H49C 3.1421 no . 2_555
H10 H50A 3.0069 no . 2_555
H10 H50C 2.8241 no . 2_555
H11 C34 3.0316 no . 2_656
H11 C39 3.3017 no . 2_656
H11 H28A 3.4058 no . 2_655
H11 H28C 3.1525 no . 2_655
H11 H34 2.4864 no . 2_656
H11 H39A 2.3989 no . 2_656
H11 H39B 3.5465 no . 2_656
H11 H40B 3.1519 no . 1_455
H12 N18 3.4960 no . 2_656
H12 C14 3.3267 no . 2_656
H12 C17 3.1907 no . 2_656
H12 C33 3.3353 no . 2_656
H12 C34 3.4444 no . 2_656
H12 H28C 3.1723 no . 2_655
H12 H29 3.1984 no . 2_655
H12 H33 2.8383 no . 2_656
H12 H34 3.0341 no . 2_656
H20 C6 3.4026 no . 2_655
H20 C7 3.2194 no . 2_655
H20 C8 3.0620 no . 2_655
H20 C9 2.9977 no . 2_655
H20 C42 3.5017 no . 2_655
H20 C43 3.2640 no . 2_655
H20 C50 3.2977 no . 1_655
H20 H9 2.8690 no . 2_655
H20 H43 2.8649 no . 2_655
H20 H50A 2.4890 no . 1_655
H20 H50B 3.2881 no . 1_655
H21 C8 2.9798 no . 2_655
H21 C9 3.0909 no . 2_655
H21 C10 3.2318 no . 2_655
H21 C11 3.2867 no . 2_655
H21 C12 3.1628 no . 2_655
H21 C13 2.9817 no . 2_655
H21 H9 3.5948 no . 2_655
H21 H50A 3.2537 no . 1_655
H23 C4 3.3877 no . 2_665
H23 C24 3.3888 no . 2_665
H23 C51 3.5837 no . 2_565
H23 H4 3.0077 no . 2_665
H23 H24 3.0231 no . 2_665
H23 H51A 3.1337 no . 2_565
H23 H51B 3.3651 no . 2_565
H24 C23 3.1031 no . 2_665
H24 C24 3.1758 no . 2_665
H24 C27 3.4280 no . 2_665
H24 H23 3.0231 no . 2_665
H24 H24 3.1517 no . 2_665
H24 H27B 2.8256 no . 2_665
H24 H27C 3.1442 no . 2_665
H24 H51B 3.0587 no . 2_565
H24 H51C 3.5273 no . 2_565
H26 N18 3.5589 no . 1_564
H26 C30 3.3757 no . 2_664
H26 C33 3.4493 no . 2_665
H26 H30A 2.6653 no . 2_664
H26 H30C 3.2688 no . 2_664
H26 H33 2.9858 no . 2_665
H27A N18 3.5829 no . 1_564
H27A C41 3.4893 no . 2_765
H27A H40A 3.2856 no . 2_765
H27A H40C 3.1906 no . 2_765
H27A H41B 3.1339 no . 2_765
H27A H41C 2.9839 no . 2_765
H27A H47 2.8696 no . 2_665
H27B H24 2.8256 no . 2_665
H27B H47 2.9530 no . 2_665
H27B H49B 3.3889 no . 1_655
H27B H51B 3.0922 no . 1_655
H27C C2 3.3314 no . 2_665
H27C C3 2.9923 no . 2_665
H27C C4 2.9435 no . 2_665
H27C C5 3.1451 no . 2_665
H27C C6 3.3603 no . 2_665
H27C C7 3.4518 no . 2_665
H27C C32 3.4505 no . 2_665
H27C C33 3.4459 no . 2_665
H27C H4 3.3564 no . 2_665
H27C H24 3.1442 no . 2_665
H27C H33 3.1570 no . 2_665
H27C H47 3.3787 no . 2_665
H28A C11 3.3918 no . 2_655
H28A H11 3.4058 no . 2_655
H28A H39A 3.5305 no . 1_554
H28A H39B 3.5950 no . 1_554
H28A H41C 3.4089 no . 2_765
H28A H49B 2.7312 no . 1_655
H28B C30 3.1523 no . 2_664
H28B C39 3.2152 no . 1_554
H28B C41 3.5067 no . 2_765
H28B H30A 3.0237 no . 2_664
H28B H30B 3.0854 no . 2_664
H28B H30C 2.8171 no . 2_664
H28B H34 3.2478 no . 1_554
H28B H39A 3.1556 no . 1_554
H28B H39B 2.5194 no . 1_554
H28B H39C 3.5482 no . 1_554
H28B H41C 2.5610 no . 2_765
H28C C11 3.2351 no . 2_655
H28C C12 3.2541 no . 2_655
H28C C30 3.5178 no . 2_664
H28C H11 3.1525 no . 2_655
H28C H12 3.1723 no . 2_655
H28C H30A 3.1034 no . 2_664
H28C H30B 3.2729 no . 2_664
H28C H34 2.8553 no . 1_554
H28C H39A 3.5343 no . 1_554
H28C H39B 3.3187 no . 1_554
H29 N18 3.1659 no . 2_655
H29 C1 3.4587 no . 2_655
H29 C12 3.2815 no . 2_655
H29 C13 3.3648 no . 2_655
H29 C14 3.1659 no . 2_655
H29 C17 2.8732 no . 2_655
H29 H12 3.1984 no . 2_655
H30A N18 3.3749 no . 2_655
H30A C26 3.4384 no . 2_664
H30A C28 3.3340 no . 2_664
H30A C30 3.2160 no . 2_664
H30A H26 2.6653 no . 2_664
H30A H28B 3.0237 no . 2_664
H30A H28C 3.1034 no . 2_664
H30A H30A 2.3041 no . 2_664
H30A H30B 3.3929 no . 2_664
H30A H34 3.5953 no . 2_665
H30B C33 3.2878 no . 2_665
H30B C34 2.7390 no . 2_665
H30B C35 3.3965 no . 2_665
H30B C39 3.4930 no . 2_665
H30B H28B 3.0854 no . 2_664
H30B H28C 3.2729 no . 2_664
H30B H30A 3.3929 no . 2_664
H30B H33 3.3867 no . 2_665
H30B H34 2.4496 no . 2_665
H30B H39B 2.6350 no . 2_665
H30B H41A 3.1459 no . 2_665
H30C N18 2.8733 no . 2_655
H30C C17 3.1622 no . 2_655
H30C C28 3.5402 no . 2_664
H30C H26 3.2688 no . 2_664
H30C H28B 2.8171 no . 2_664
H30C H39B 2.9189 no . 2_665
H30C H39C 3.3099 no . 1_454
H30C H40C 3.0617 no . 1_454
H30C H41A 3.4690 no . 2_665
H31A C41 3.4275 no . 2_665
H31A H41A 2.5237 no . 2_665
H31A H41B 3.5830 no . 2_665
H31B C15 3.5372 no . 2_655
H31C N16 3.0198 no . 2_655
H31C C14 3.2124 no . 2_655
H31C C15 2.8945 no . 2_655
H31C C17 3.3093 no . 2_655
H31C H39C 3.3928 no . 1_454
H31C H41A 2.9978 no . 2_665
H33 N18 2.7478 no . 2_656
H33 H12 2.8383 no . 2_656
H33 H26 2.9858 no . 2_665
H33 H27C 3.1570 no . 2_665
H33 H30B 3.3867 no . 2_665
H34 C11 3.2184 no . 2_656
H34 C12 3.4829 no . 2_656
H34 C28 3.4696 no . 1_556
H34 C30 3.3574 no . 2_665
H34 H11 2.4864 no . 2_656
H34 H12 3.0341 no . 2_656
H34 H28B 3.2478 no . 1_556
H34 H28C 2.8553 no . 1_556
H34 H30A 3.5953 no . 2_665
H34 H30B 2.4496 no . 2_665
H36 C9 3.0204 no . 1_655
H36 C10 3.2159 no . 1_655
H36 C46 3.0771 no . 1_655
H36 C47 3.0754 no . 1_655
H36 H9 2.7842 no . 1_655
H36 H10 3.1334 no . 1_655
H36 H46 2.8766 no . 1_655
H36 H47 2.8755 no . 1_655
H37 C46 3.5637 no . 1_655
H37 H9 3.5932 no . 1_655
H37 H10 3.5042 no . 1_655
H37 H44 3.2008 no . 2_655
H37 H46 3.3803 no . 1_655
H37 H50B 2.7048 no . 1_655
H37 H50C 3.0830 no . 2_655
H37 H51A 2.8444 no . 1_655
H39A N16 3.3966 no . 2_756
H39A C11 3.2524 no . 2_656
H39A C28 3.5989 no . 1_556
H39A H10 3.5875 no . 2_656
H39A H11 2.3989 no . 2_656
H39A H28A 3.5305 no . 1_556
H39A H28B 3.1556 no . 1_556
H39A H28C 3.5343 no . 1_556
H39A H41C 3.5657 no . 2_766
H39B C28 3.2825 no . 1_556
H39B C30 3.2128 no . 2_665
H39B H11 3.5465 no . 2_656
H39B H28A 3.5950 no . 1_556
H39B H28B 2.5194 no . 1_556
H39B H28C 3.3187 no . 1_556
H39B H30B 2.6350 no . 2_665
H39B H30C 2.9189 no . 2_665
H39B H39C 2.8758 no . 2_766
H39B H41C 2.8508 no . 2_766
H39C C39 3.2534 no . 2_766
H39C C41 3.2356 no . 2_766
H39C H28B 3.5482 no . 1_556
H39C H30C 3.3099 no . 1_656
H39C H31C 3.3928 no . 1_656
H39C H39B 2.8758 no . 2_766
H39C H39C 2.8291 no . 2_766
H39C H41A 2.8691 no . 2_766
H39C H41C 2.7977 no . 2_766
H40A C8 3.0413 no . 1_655
H40A C9 2.8864 no . 1_655
H40A C10 2.9813 no . 1_655
H40A C11 3.2152 no . 1_655
H40A C12 3.4080 no . 1_655
H40A C13 3.3346 no . 1_655
H40A H9 3.2943 no . 1_655
H40A H10 3.4399 no . 1_655
H40A H27A 3.2856 no . 2_765
H40A H47 3.2293 no . 1_655
H40B N16 3.2321 no . 2_756
H40B C10 3.3004 no . 1_655
H40B C11 3.0140 no . 1_655
H40B C12 3.3487 no . 1_655
H40B C15 3.4199 no . 2_756
H40B H11 3.1519 no . 1_655
H40C N18 2.7402 no . 2_756
H40C C17 3.0945 no . 2_756
H40C H27A 3.1906 no . 2_765
H40C H30C 3.0617 no . 1_656
H41A C31 3.1797 no . 2_665
H41A C49 3.5642 no . 2_665
H41A H30B 3.1459 no . 2_665
H41A H30C 3.4690 no . 2_665
H41A H31A 2.5237 no . 2_665
H41A H31C 2.9978 no . 2_665
H41A H39C 2.8691 no . 2_766
H41A H49A 2.9833 no . 2_665
H41A H49B 3.4651 no . 2_665
H41B C47 3.4767 no . 1_655
H41B H27A 3.1339 no . 2_765
H41B H31A 3.5830 no . 2_665
H41B H46 3.2108 no . 1_655
H41B H47 2.7489 no . 1_655
H41B H49A 3.0857 no . 2_665
H41B H49B 3.4571 no . 2_665
H41C C28 3.3687 no . 2_765
H41C C39 3.2216 no . 2_766
H41C H27A 2.9839 no . 2_765
H41C H28A 3.4089 no . 2_765
H41C H28B 2.5610 no . 2_765
H41C H39A 3.5657 no . 2_766
H41C H39B 2.8508 no . 2_766
H41C H39C 2.7977 no . 2_766
H41C H49B 3.4819 no . 2_665
H43 C2 3.5426 no . 2_655
H43 C3 3.5258 no . 2_655
H43 C4 3.2273 no . 2_655
H43 C5 3.1379 no . 2_655
H43 C6 3.3501 no . 2_655
H43 C7 3.4981 no . 2_655
H43 H20 2.8649 no . 2_655
H44 N16 3.5287 no . 2_655
H44 H37 3.2008 no . 2_655
H44 H50B 3.3165 no . 2_555
H46 C36 3.4099 no . 1_455
H46 H36 2.8766 no . 1_455
H46 H37 3.3803 no . 1_455
H46 H41B 3.2108 no . 1_455
H46 H49A 3.5268 no . 2_565
H46 H51C 2.8868 no . 2_565
H47 C27 3.2395 no . 2_665
H47 H27A 2.8696 no . 2_665
H47 H27B 2.9530 no . 2_665
H47 H27C 3.3787 no . 2_665
H47 H36 2.8755 no . 1_455
H47 H40A 3.2293 no . 1_455
H47 H41B 2.7489 no . 1_455
H49A C41 3.4121 no . 2_665
H49A H41A 2.9833 no . 2_665
H49A H41B 3.0857 no . 2_665
H49A H46 3.5268 no . 2_565
H49B C28 3.5959 no . 1_455
H49B H10 3.3792 no . 2_555
H49B H27B 3.3889 no . 1_455
H49B H28A 2.7312 no . 1_455
H49B H41A 3.4651 no . 2_665
H49B H41B 3.4571 no . 2_665
H49B H41C 3.4819 no . 2_665
H49C N16 2.9752 no . 2_655
H49C H10 3.1421 no . 2_555
H50A C9 3.0285 no . 2_555
H50A C10 3.2130 no . 2_555
H50A C20 2.8677 no . 1_455
H50A C21 3.2923 no . 1_455
H50A H4 3.3593 no . 1_455
H50A H9 2.6797 no . 2_555
H50A H10 3.0069 no . 2_555
H50A H20 2.4890 no . 1_455
H50A H21 3.2537 no . 1_455
H50B C4 3.4618 no . 1_455
H50B C44 3.4443 no . 2_555
H50B H4 2.7920 no . 1_455
H50B H9 3.3837 no . 2_555
H50B H20 3.2881 no . 1_455
H50B H37 2.7048 no . 1_455
H50B H44 3.3165 no . 2_555
H50B H50B 3.4166 no . 2_555
H50B H50C 3.1877 no . 2_555
H50C C9 3.3528 no . 2_555
H50C C10 3.3789 no . 2_555
H50C H9 2.7840 no . 2_555
H50C H10 2.8241 no . 2_555
H50C H37 3.0830 no . 2_655
H50C H50B 3.1877 no . 2_555
H51A C4 3.3828 no . 1_455
H51A C37 3.2926 no . 1_455
H51A H4 2.4360 no . 1_455
H51A H23 3.1337 no . 2_565
H51A H37 2.8444 no . 1_455
H51B C19 3.5314 no . 1_455
H51B C20 3.4189 no . 1_455
H51B H4 3.0071 no . 1_455
H51B H23 3.3651 no . 2_565
H51B H24 3.0587 no . 2_565
H51B H27B 3.0922 no . 1_455
H51C C46 3.2807 no . 2_565
H51C H24 3.5273 no . 2_565
H51C H46 2.8868 no . 2_565
H51C H51C 3.2397 no . 2_565

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_Flu_TCBD_Me
_database_code_depnum_ccdc_archive 'CCDC 1920296'
loop_
_audit_author_name
_audit_author_address
'Shin-ichiro Kato'
;The University of Shiga Prefecture
Japan
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C51 H44 Cl3 N5 O'
_chemical_formula_moiety         'C51 H44 Cl3 N5 O'
_chemical_formula_weight         849.30
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.977(2)
_cell_length_b                   12.739(2)
_cell_length_c                   17.798(3)
_cell_angle_alpha                98.842(4)
_cell_angle_beta                 98.679(4)
_cell_angle_gamma                107.964(4)
_cell_volume                     2495.0(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3245
_cell_measurement_theta_min      21.70
_cell_measurement_theta_max      68.20
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888.00
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_T_max  0.745

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            28848
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_theta_max         68.591
_diffrn_reflns_theta_min         6.767
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8893
_reflns_number_gt                7686
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.1182
_refine_ls_wR_factor_ref         0.3340
_refine_ls_wR_factor_gt          0.3268
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8893
_refine_ls_number_parameters     550
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1853P)²+11.9625P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.96
_refine_diff_density_min         -1.42
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl58 Cl 0.5101(2) 1.2013(2) 0.85972(13) 0.0852(6) Uani 1 2 d . . .
Cl59 Cl 0.3757(3) 1.0604(3) 0.9520(2) 0.1278(13) Uani 1 2 d . . .
Cl60 Cl 0.47638(19) 0.95904(18) 0.83742(14) 0.0806(6) Uani 1 2 d . . .
O1 O 0.3066(3) 0.6942(3) 0.7193(2) 0.0323(8) Uani 1 2 d . . .
N19 N 0.1270(4) 1.0836(4) 0.9737(2) 0.0309(9) Uani 1 2 d . . .
N21 N -0.2234(4) 1.0988(4) 0.9113(2) 0.0314(9) Uani 1 2 d . . .
N25 N -0.1669(4) 0.6640(3) 0.6919(3) 0.0384(10) Uani 1 2 d . . .
N27 N -0.3580(4) 0.8024(4) 0.5426(3) 0.0369(10) Uani 1 2 d . . .
N34 N -0.3736(4) 1.2895(3) 0.6962(3) 0.0303(9) Uani 1 2 d . . .
C2 C 0.2665(4) 0.7645(4) 0.6991(3) 0.0244(9) Uani 1 2 d . . .
C3 C 0.2960(4) 0.8239(4) 0.6355(3) 0.0231(9) Uani 1 2 d . . .
C4 C 0.3648(4) 0.8055(4) 0.5830(3) 0.0280(10) Uani 1 2 d . . .
C5 C 0.3796(4) 0.8722(4) 0.5276(3) 0.0297(10) Uani 1 2 d . . .
C6 C 0.3269(4) 0.9548(4) 0.5267(3) 0.0282(10) Uani 1 2 d . . .
C7 C 0.2582(4) 0.9743(4) 0.5806(3) 0.0226(9) Uani 1 2 d . . .
C8 C 0.2400(4) 0.9066(4) 0.6350(3) 0.0199(8) Uani 1 2 d . . .
C9 C 0.1676(4) 0.8980(3) 0.6964(2) 0.0187(8) Uani 1 2 d . . .
C10 C 0.0914(4) 0.9554(3) 0.7170(2) 0.0181(8) Uani 1 2 d . . .
C11 C -0.0657(4) 0.9722(3) 0.7912(2) 0.0183(8) Uani 1 2 d . . .
C12 C 0.0454(4) 0.8393(3) 0.8158(3) 0.0209(9) Uani 1 2 d . . .
C13 C 0.1258(4) 0.7845(3) 0.7947(3) 0.0205(8) Uani 1 2 d . . .
C14 C 0.1819(4) 0.8130(3) 0.7344(3) 0.0207(9) Uani 1 2 d . . .
C15 C -0.0256(4) 0.7987(4) 0.8747(3) 0.0258(9) Uani 1 2 d . . .
C16 C 0.0290(4) 0.9228(3) 0.7761(2) 0.0192(8) Uani 1 2 d . . .
C17 C -0.0585(4) 1.0330(3) 0.8625(3) 0.0196(8) Uani 1 2 d . . .
C18 C 0.0460(4) 1.0602(4) 0.9234(3) 0.0219(9) Uani 1 2 d . . .
C20 C -0.1535(4) 1.0694(4) 0.8865(3) 0.0233(9) Uani 1 2 d . . .
C22 C -0.1706(4) 0.9483(4) 0.7267(3) 0.0195(8) Uani 1 2 d . . .
C23 C -0.2149(4) 0.8443(4) 0.6762(3) 0.0228(9) Uani 1 2 d . . .
C24 C -0.1848(5) 0.7470(4) 0.6872(3) 0.0276(10) Uani 1 2 d . . .
C26 C -0.2970(4) 0.8241(4) 0.6037(3) 0.0260(10) Uani 1 2 d . . .
C28 C -0.2226(4) 1.0358(4) 0.7184(3) 0.0203(8) Uani 1 2 d . . .
C29 C -0.1504(4) 1.1519(4) 0.7358(3) 0.0224(9) Uani 1 2 d . . .
C30 C -0.1990(4) 1.2338(4) 0.7283(3) 0.0235(9) Uani 1 2 d . . .
C31 C -0.3245(4) 1.2074(4) 0.7027(3) 0.0232(9) Uani 1 2 d . . .
C32 C -0.3973(4) 1.0913(4) 0.6858(3) 0.0261(9) Uani 1 2 d . . .
C33 C -0.3465(4) 1.0100(4) 0.6929(3) 0.0242(9) Uani 1 2 d . . .
C35 C -0.2982(6) 1.4078(5) 0.7158(4) 0.0453(14) Uani 1 2 d . . .
C36 C -0.5014(5) 1.2626(4) 0.6655(3) 0.0363(12) Uani 1 2 d . . .
C37 C 0.1435(4) 0.6953(4) 0.8351(3) 0.0224(9) Uani 1 2 d . . .
C38 C 0.0889(6) 0.5825(4) 0.8010(3) 0.0419(14) Uani 1 2 d . . .
C39 C 0.1012(5) 0.5007(4) 0.8410(3) 0.0381(12) Uani 1 2 d . . .
C40 C 0.1665(4) 0.5276(4) 0.9170(3) 0.0254(9) Uani 1 2 d . . .
C41 C 0.2217(6) 0.6413(5) 0.9510(3) 0.0428(14) Uani 1 2 d . . .
C42 C 0.2118(6) 0.7245(4) 0.9101(3) 0.0399(13) Uani 1 2 d . . .
C43 C 0.1743(5) 0.4336(4) 0.9605(3) 0.0332(11) Uani 1 2 d . . .
C44 C 0.2437(8) 0.3683(6) 0.9211(5) 0.064(2) Uani 1 2 d . . .
C45 C 0.2299(8) 0.4812(6) 1.0465(4) 0.062(2) Uani 1 2 d . . .
C46 C 0.0459(6) 0.3524(5) 0.9550(4) 0.0478(15) Uani 1 2 d . . .
C47 C 0.0820(4) 1.0517(3) 0.6816(2) 0.0184(8) Uani 1 2 d . . .
C48 C 0.0038(4) 1.0366(3) 0.6115(3) 0.0204(8) Uani 1 2 d . . .
C49 C 0.0023(4) 1.1275(4) 0.5781(3) 0.0216(9) Uani 1 2 d . . .
C50 C 0.0791(4) 1.2378(4) 0.6128(3) 0.0231(9) Uani 1 2 d . . .
C51 C 0.1561(4) 1.2521(4) 0.6836(3) 0.0247(9) Uani 1 2 d . . .
C52 C 0.1574(4) 1.1610(4) 0.7172(3) 0.0228(9) Uani 1 2 d . . .
C53 C 0.0749(5) 1.3354(4) 0.5733(3) 0.0289(10) Uani 1 2 d . . .
C54 C 0.0861(7) 1.3051(5) 0.4880(3) 0.0458(14) Uani 1 2 d . . .
C55 C 0.1724(7) 1.4450(5) 0.6135(4) 0.0488(15) Uani 1 2 d . . .
C56 C -0.0481(6) 1.3504(6) 0.5728(4) 0.0510(16) Uani 1 2 d . . .
C57 C 0.4953(7) 1.0874(8) 0.9041(4) 0.064(2) Uani 1 2 d . . .
H4 H 0.40112 0.74904 0.5844 0.0336 Uiso 1 2 calc R . .
H5 H 0.4261 0.86093 0.49034 0.0357 Uiso 1 2 calc R . .
H6 H 0.33773 0.99931 0.48841 0.0339 Uiso 1 2 calc R . .
H7 H 0.22453 1.03272 0.58013 0.0271 Uiso 1 2 calc R . .
H15A H -0.04965 0.71631 0.86626 0.0309 Uiso 1 2 calc R . .
H15B H -0.0974 0.82086 0.86926 0.0309 Uiso 1 2 calc R . .
H15C H 0.02387 0.83266 0.92719 0.0309 Uiso 1 2 calc R . .
H29 H -0.06595 1.17255 0.75296 0.0268 Uiso 1 2 calc R . .
H30 H -0.14798 1.31049 0.74052 0.0282 Uiso 1 2 calc R . .
H32 H -0.48193 1.07028 0.66949 0.0313 Uiso 1 2 calc R . .
H33 H -0.39698 0.93306 0.67995 0.0290 Uiso 1 2 calc R . .
H35A H -0.24968 1.42573 0.76859 0.0544 Uiso 1 2 calc R . .
H35B H -0.34888 1.45512 0.71311 0.0544 Uiso 1 2 calc R . .
H35C H -0.24513 1.4223 0.67887 0.0544 Uiso 1 2 calc R . .
H36A H -0.5474 1.22682 0.70146 0.0435 Uiso 1 2 calc R . .
H36B H -0.52502 1.21062 0.61468 0.0435 Uiso 1 2 calc R . .
H36C H -0.51768 1.33207 0.65991 0.0435 Uiso 1 2 calc R . .
H38 H 0.04221 0.56074 0.74949 0.0502 Uiso 1 2 calc R . .
H39 H 0.06374 0.42343 0.81571 0.0457 Uiso 1 2 calc R . .
H41 H 0.26686 0.66306 1.00293 0.0513 Uiso 1 2 calc R . .
H42 H 0.25238 0.80192 0.93399 0.0478 Uiso 1 2 calc R . .
H44A H 0.24666 0.30627 0.94695 0.0772 Uiso 1 2 calc R . .
H44B H 0.32564 0.41883 0.92461 0.0772 Uiso 1 2 calc R . .
H44C H 0.2038 0.33742 0.86628 0.0772 Uiso 1 2 calc R . .
H45A H 0.3135 0.52968 1.05265 0.0739 Uiso 1 2 calc R . .
H45B H 0.22748 0.41892 1.07317 0.0739 Uiso 1 2 calc R . .
H45C H 0.18467 0.52553 1.06914 0.0739 Uiso 1 2 calc R . .
H46A H 0.00203 0.39234 0.98368 0.0573 Uiso 1 2 calc R . .
H46B H 0.05016 0.28792 0.97762 0.0573 Uiso 1 2 calc R . .
H46C H 0.00402 0.32545 0.90035 0.0573 Uiso 1 2 calc R . .
H48 H -0.04921 0.9629 0.58623 0.0244 Uiso 1 2 calc R . .
H49 H -0.05244 1.11478 0.53036 0.0259 Uiso 1 2 calc R . .
H51 H 0.20869 1.32575 0.70935 0.0297 Uiso 1 2 calc R . .
H52 H 0.21094 1.1735 0.76543 0.0273 Uiso 1 2 calc R . .
H54A H 0.16009 1.2877 0.48672 0.0549 Uiso 1 2 calc R . .
H54B H 0.08858 1.36928 0.46336 0.0549 Uiso 1 2 calc R . .
H54C H 0.01687 1.2392 0.4598 0.0549 Uiso 1 2 calc R . .
H55A H 0.25099 1.43711 0.61219 0.0586 Uiso 1 2 calc R . .
H55B H 0.16568 1.46446 0.66773 0.0586 Uiso 1 2 calc R . .
H55C H 0.16427 1.50497 0.58692 0.0586 Uiso 1 2 calc R . .
H56A H -0.05372 1.4101 0.54523 0.0612 Uiso 1 2 calc R . .
H56B H -0.05664 1.37126 0.62647 0.0612 Uiso 1 2 calc R . .
H56C H -0.11224 1.27938 0.54648 0.0612 Uiso 1 2 calc R . .
H57 H 0.57078 1.10549 0.94394 0.0762 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl58 C57 1.732(10) yes . .
Cl59 C57 1.747(9) yes . .
Cl60 C57 1.797(9) yes . .
O1 C2 1.213(7) yes . .
N19 C18 1.144(6) yes . .
N21 C20 1.137(7) yes . .
N25 C24 1.155(7) yes . .
N27 C26 1.156(6) yes . .
N34 C31 1.360(7) yes . .
N34 C35 1.453(6) yes . .
N34 C36 1.457(7) yes . .
C2 C3 1.482(7) yes . .
C2 C14 1.505(8) yes . .
C3 C4 1.376(8) yes . .
C3 C8 1.412(7) yes . .
C4 C5 1.393(8) yes . .
C5 C6 1.385(9) yes . .
C6 C7 1.397(8) yes . .
C7 C8 1.390(7) yes . .
C8 C9 1.491(7) yes . .
C9 C10 1.389(7) yes . .
C9 C14 1.402(7) yes . .
C10 C16 1.420(6) yes . .
C10 C47 1.490(7) yes . .
C11 C16 1.494(7) yes . .
C11 C17 1.356(6) yes . .
C11 C22 1.488(6) yes . .
C12 C13 1.414(7) yes . .
C12 C15 1.502(7) yes . .
C12 C16 1.410(7) yes . .
C13 C14 1.385(7) yes . .
C13 C37 1.487(7) yes . .
C17 C18 1.438(6) yes . .
C17 C20 1.450(7) yes . .
C22 C23 1.378(6) yes . .
C22 C28 1.451(7) yes . .
C23 C24 1.426(8) yes . .
C23 C26 1.434(6) yes . .
C28 C29 1.421(6) yes . .
C28 C33 1.402(6) yes . .
C29 C30 1.357(8) yes . .
C30 C31 1.419(7) yes . .
C31 C32 1.423(6) yes . .
C32 C33 1.366(8) yes . .
C37 C38 1.375(6) yes . .
C37 C42 1.385(7) yes . .
C38 C39 1.380(9) yes . .
C39 C40 1.390(7) yes . .
C40 C41 1.386(6) yes . .
C40 C43 1.541(8) yes . .
C41 C42 1.399(9) yes . .
C43 C44 1.517(12) yes . .
C43 C45 1.521(8) yes . .
C43 C46 1.545(8) yes . .
C47 C48 1.390(6) yes . .
C47 C52 1.392(5) yes . .
C48 C49 1.385(7) yes . .
C49 C50 1.403(5) yes . .
C50 C51 1.395(6) yes . .
C50 C53 1.529(7) yes . .
C51 C52 1.388(7) yes . .
C53 C54 1.545(8) yes . .
C53 C55 1.504(6) yes . .
C53 C56 1.542(10) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C44 H44C 0.980 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 0.980 no . .
C46 H46A 0.980 no . .
C46 H46B 0.980 no . .
C46 H46C 0.980 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C54 H54A 0.980 no . .
C54 H54B 0.980 no . .
C54 H54C 0.980 no . .
C55 H55A 0.980 no . .
C55 H55B 0.980 no . .
C55 H55C 0.980 no . .
C56 H56A 0.980 no . .
C56 H56B 0.980 no . .
C56 H56C 0.980 no . .
C57 H57 1.000 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C31 N34 C35 120.5(4) yes . . .
C31 N34 C36 121.7(4) yes . . .
C35 N34 C36 117.7(5) yes . . .
O1 C2 C3 126.3(5) yes . . .
O1 C2 C14 128.0(5) yes . . .
C3 C2 C14 105.7(4) yes . . .
C2 C3 C4 128.2(5) yes . . .
C2 C3 C8 109.1(4) yes . . .
C4 C3 C8 122.7(5) yes . . .
C3 C4 C5 118.0(5) yes . . .
C4 C5 C6 120.3(5) yes . . .
C5 C6 C7 121.6(5) yes . . .
C6 C7 C8 118.7(5) yes . . .
C3 C8 C7 118.6(5) yes . . .
C3 C8 C9 107.9(4) yes . . .
C7 C8 C9 133.5(5) yes . . .
C8 C9 C10 131.1(4) yes . . .
C8 C9 C14 108.9(4) yes . . .
C10 C9 C14 120.0(4) yes . . .
C9 C10 C16 117.5(4) yes . . .
C9 C10 C47 120.8(4) yes . . .
C16 C10 C47 121.7(4) yes . . .
C16 C11 C17 121.0(4) yes . . .
C16 C11 C22 117.9(4) yes . . .
C17 C11 C22 121.1(4) yes . . .
C13 C12 C15 118.2(4) yes . . .
C13 C12 C16 118.4(4) yes . . .
C15 C12 C16 123.3(5) yes . . .
C12 C13 C14 118.5(4) yes . . .
C12 C13 C37 119.3(4) yes . . .
C14 C13 C37 122.2(5) yes . . .
C2 C14 C9 108.3(4) yes . . .
C2 C14 C13 128.8(5) yes . . .
C9 C14 C13 122.9(5) yes . . .
C10 C16 C11 118.0(4) yes . . .
C10 C16 C12 122.7(5) yes . . .
C11 C16 C12 119.1(4) yes . . .
C11 C17 C18 120.6(5) yes . . .
C11 C17 C20 125.2(4) yes . . .
C18 C17 C20 114.1(4) yes . . .
N19 C18 C17 177.5(6) yes . . .
N21 C20 C17 174.5(5) yes . . .
C11 C22 C23 119.2(4) yes . . .
C11 C22 C28 118.8(3) yes . . .
C23 C22 C28 122.0(4) yes . . .
C22 C23 C24 126.0(4) yes . . .
C22 C23 C26 121.8(5) yes . . .
C24 C23 C26 112.2(4) yes . . .
N25 C24 C23 175.3(4) yes . . .
N27 C26 C23 174.4(6) yes . . .
C22 C28 C29 121.5(4) yes . . .
C22 C28 C33 121.6(4) yes . . .
C29 C28 C33 116.9(5) yes . . .
C28 C29 C30 121.5(4) yes . . .
C29 C30 C31 121.5(4) yes . . .
N34 C31 C30 121.6(4) yes . . .
N34 C31 C32 121.3(4) yes . . .
C30 C31 C32 117.1(5) yes . . .
C31 C32 C33 120.5(4) yes . . .
C28 C33 C32 122.5(4) yes . . .
C13 C37 C38 121.4(4) yes . . .
C13 C37 C42 120.1(4) yes . . .
C38 C37 C42 118.4(5) yes . . .
C37 C38 C39 120.7(5) yes . . .
C38 C39 C40 122.1(4) yes . . .
C39 C40 C41 117.0(5) yes . . .
C39 C40 C43 120.5(4) yes . . .
C41 C40 C43 122.5(4) yes . . .
C40 C41 C42 121.1(5) yes . . .
C37 C42 C41 120.7(4) yes . . .
C40 C43 C44 108.6(5) yes . . .
C40 C43 C45 111.6(4) yes . . .
C40 C43 C46 108.9(5) yes . . .
C44 C43 C45 112.1(6) yes . . .
C44 C43 C46 108.8(5) yes . . .
C45 C43 C46 106.9(5) yes . . .
C10 C47 C48 122.4(3) yes . . .
C10 C47 C52 119.7(4) yes . . .
C48 C47 C52 117.8(4) yes . . .
C47 C48 C49 120.8(3) yes . . .
C48 C49 C50 121.9(4) yes . . .
C49 C50 C51 116.8(4) yes . . .
C49 C50 C53 120.0(4) yes . . .
C51 C50 C53 123.3(3) yes . . .
C50 C51 C52 121.3(4) yes . . .
C47 C52 C51 121.4(4) yes . . .
C50 C53 C54 109.1(4) yes . . .
C50 C53 C55 112.8(4) yes . . .
C50 C53 C56 108.6(5) yes . . .
C54 C53 C55 109.2(5) yes . . .
C54 C53 C56 108.0(5) yes . . .
C55 C53 C56 109.0(5) yes . . .
Cl58 C57 Cl59 113.2(6) yes . . .
Cl58 C57 Cl60 112.9(4) yes . . .
Cl59 C57 Cl60 107.6(4) yes . . .
C3 C4 H4 121.009 no . . .
C5 C4 H4 121.013 no . . .
C4 C5 H5 119.836 no . . .
C6 C5 H5 119.830 no . . .
C5 C6 H6 119.178 no . . .
C7 C6 H6 119.178 no . . .
C6 C7 H7 120.632 no . . .
C8 C7 H7 120.639 no . . .
C12 C15 H15A 109.479 no . . .
C12 C15 H15B 109.473 no . . .
C12 C15 H15C 109.473 no . . .
H15A C15 H15B 109.472 no . . .
H15A C15 H15C 109.467 no . . .
H15B C15 H15C 109.463 no . . .
C28 C29 H29 119.235 no . . .
C30 C29 H29 119.228 no . . .
C29 C30 H30 119.252 no . . .
C31 C30 H30 119.252 no . . .
C31 C32 H32 119.746 no . . .
C33 C32 H32 119.749 no . . .
C28 C33 H33 118.761 no . . .
C32 C33 H33 118.776 no . . .
N34 C35 H35A 109.479 no . . .
N34 C35 H35B 109.476 no . . .
N34 C35 H35C 109.471 no . . .
H35A C35 H35B 109.465 no . . .
H35A C35 H35C 109.466 no . . .
H35B C35 H35C 109.471 no . . .
N34 C36 H36A 109.476 no . . .
N34 C36 H36B 109.467 no . . .
N34 C36 H36C 109.471 no . . .
H36A C36 H36B 109.469 no . . .
H36A C36 H36C 109.474 no . . .
H36B C36 H36C 109.472 no . . .
C37 C38 H38 119.663 no . . .
C39 C38 H38 119.655 no . . .
C38 C39 H39 118.932 no . . .
C40 C39 H39 118.941 no . . .
C40 C41 H41 119.477 no . . .
C42 C41 H41 119.463 no . . .
C37 C42 H42 119.654 no . . .
C41 C42 H42 119.645 no . . .
C43 C44 H44A 109.464 no . . .
C43 C44 H44B 109.473 no . . .
C43 C44 H44C 109.470 no . . .
H44A C44 H44B 109.470 no . . .
H44A C44 H44C 109.472 no . . .
H44B C44 H44C 109.478 no . . .
C43 C45 H45A 109.479 no . . .
C43 C45 H45B 109.467 no . . .
C43 C45 H45C 109.468 no . . .
H45A C45 H45B 109.470 no . . .
H45A C45 H45C 109.472 no . . .
H45B C45 H45C 109.470 no . . .
C43 C46 H46A 109.474 no . . .
C43 C46 H46B 109.473 no . . .
C43 C46 H46C 109.463 no . . .
H46A C46 H46B 109.479 no . . .
H46A C46 H46C 109.469 no . . .
H46B C46 H46C 109.469 no . . .
C47 C48 H48 119.589 no . . .
C49 C48 H48 119.593 no . . .
C48 C49 H49 119.052 no . . .
C50 C49 H49 119.056 no . . .
C50 C51 H51 119.329 no . . .
C52 C51 H51 119.344 no . . .
C47 C52 H52 119.323 no . . .
C51 C52 H52 119.318 no . . .
C53 C54 H54A 109.470 no . . .
C53 C54 H54B 109.472 no . . .
C53 C54 H54C 109.472 no . . .
H54A C54 H54B 109.472 no . . .
H54A C54 H54C 109.467 no . . .
H54B C54 H54C 109.474 no . . .
C53 C55 H55A 109.469 no . . .
C53 C55 H55B 109.466 no . . .
C53 C55 H55C 109.478 no . . .
H55A C55 H55B 109.464 no . . .
H55A C55 H55C 109.470 no . . .
H55B C55 H55C 109.479 no . . .
C53 C56 H56A 109.473 no . . .
C53 C56 H56B 109.468 no . . .
C53 C56 H56C 109.473 no . . .
H56A C56 H56B 109.472 no . . .
H56A C56 H56C 109.468 no . . .
H56B C56 H56C 109.473 no . . .
Cl58 C57 H57 107.629 no . . .
Cl59 C57 H57 107.617 no . . .
Cl60 C57 H57 107.621 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C35 N34 C31 C30 -0.2(7) no . . . .
C35 N34 C31 C32 178.2(5) no . . . .
C36 N34 C31 C30 176.3(4) no . . . .
C36 N34 C31 C32 -5.2(7) no . . . .
O1 C2 C3 C4 6.1(6) no . . . .
O1 C2 C3 C8 -174.5(3) no . . . .
O1 C2 C14 C9 175.2(3) no . . . .
O1 C2 C14 C13 -3.8(6) no . . . .
C3 C2 C14 C9 -2.5(4) no . . . .
C3 C2 C14 C13 178.5(3) no . . . .
C14 C2 C3 C4 -176.1(3) no . . . .
C14 C2 C3 C8 3.3(4) no . . . .
C2 C3 C4 C5 179.7(3) no . . . .
C2 C3 C8 C7 178.6(3) no . . . .
C2 C3 C8 C9 -2.8(4) no . . . .
C4 C3 C8 C7 -2.0(5) no . . . .
C4 C3 C8 C9 176.6(3) no . . . .
C8 C3 C4 C5 0.4(5) no . . . .
C3 C4 C5 C6 0.5(6) no . . . .
C4 C5 C6 C7 0.2(6) no . . . .
C5 C6 C7 C8 -1.8(6) no . . . .
C6 C7 C8 C3 2.6(5) no . . . .
C6 C7 C8 C9 -175.5(3) no . . . .
C3 C8 C9 C10 -176.3(3) no . . . .
C3 C8 C9 C14 1.2(4) no . . . .
C7 C8 C9 C10 2.0(6) no . . . .
C7 C8 C9 C14 179.5(4) no . . . .
C8 C9 C10 C16 176.3(3) no . . . .
C8 C9 C10 C47 -7.3(5) no . . . .
C8 C9 C14 C2 0.9(4) no . . . .
C8 C9 C14 C13 179.9(3) no . . . .
C10 C9 C14 C2 178.7(3) no . . . .
C10 C9 C14 C13 -2.2(5) no . . . .
C14 C9 C10 C16 -1.0(5) no . . . .
C14 C9 C10 C47 175.4(3) no . . . .
C9 C10 C16 C11 -171.7(3) no . . . .
C9 C10 C16 C12 2.6(5) no . . . .
C9 C10 C47 C48 86.4(5) no . . . .
C9 C10 C47 C52 -90.4(5) no . . . .
C16 C10 C47 C48 -97.3(5) no . . . .
C16 C10 C47 C52 85.8(5) no . . . .
C47 C10 C16 C11 11.9(5) no . . . .
C47 C10 C16 C12 -173.7(3) no . . . .
C16 C11 C17 C18 5.7(6) no . . . .
C16 C11 C17 C20 -169.9(3) no . . . .
C17 C11 C16 C10 -121.3(4) no . . . .
C17 C11 C16 C12 64.2(5) no . . . .
C16 C11 C22 C23 35.5(6) no . . . .
C16 C11 C22 C28 -144.1(4) no . . . .
C22 C11 C16 C10 61.4(4) no . . . .
C22 C11 C16 C12 -113.2(4) no . . . .
C17 C11 C22 C23 -141.8(4) no . . . .
C17 C11 C22 C28 38.6(6) no . . . .
C22 C11 C17 C18 -177.0(3) no . . . .
C22 C11 C17 C20 7.3(6) no . . . .
C15 C12 C13 C14 173.1(3) no . . . .
C15 C12 C13 C37 -4.2(5) no . . . .
C13 C12 C16 C10 -1.1(5) no . . . .
C13 C12 C16 C11 173.2(3) no . . . .
C16 C12 C13 C14 -2.0(5) no . . . .
C16 C12 C13 C37 -179.3(3) no . . . .
C15 C12 C16 C10 -176.0(3) no . . . .
C15 C12 C16 C11 -1.7(5) no . . . .
C12 C13 C14 C2 -177.4(3) no . . . .
C12 C13 C14 C9 3.7(5) no . . . .
C12 C13 C37 C38 101.6(5) no . . . .
C12 C13 C37 C42 -75.4(5) no . . . .
C14 C13 C37 C38 -75.6(5) no . . . .
C14 C13 C37 C42 107.4(5) no . . . .
C37 C13 C14 C2 -0.2(5) no . . . .
C37 C13 C14 C9 -179.0(3) no . . . .
C11 C22 C23 C24 12.5(7) no . . . .
C11 C22 C23 C26 -165.9(4) no . . . .
C11 C22 C28 C29 35.4(6) no . . . .
C11 C22 C28 C33 -144.8(4) no . . . .
C23 C22 C28 C29 -144.1(4) no . . . .
C23 C22 C28 C33 35.7(7) no . . . .
C28 C22 C23 C24 -168.0(4) no . . . .
C28 C22 C23 C26 13.7(7) no . . . .
C22 C28 C29 C30 -179.8(4) no . . . .
C22 C28 C33 C32 179.1(4) no . . . .
C29 C28 C33 C32 -1.1(7) no . . . .
C33 C28 C29 C30 0.4(7) no . . . .
C28 C29 C30 C31 -0.2(7) no . . . .
C29 C30 C31 N34 179.1(4) no . . . .
C29 C30 C31 C32 0.6(7) no . . . .
N34 C31 C32 C33 -179.8(4) no . . . .
C30 C31 C32 C33 -1.3(7) no . . . .
C31 C32 C33 C28 1.6(7) no . . . .
C13 C37 C38 C39 -176.6(5) no . . . .
C13 C37 C42 C41 175.1(5) no . . . .
C38 C37 C42 C41 -2.0(9) no . . . .
C42 C37 C38 C39 0.5(9) no . . . .
C37 C38 C39 C40 1.2(10) no . . . .
C38 C39 C40 C41 -1.3(9) no . . . .
C38 C39 C40 C43 177.8(5) no . . . .
C39 C40 C41 C42 -0.2(9) no . . . .
C39 C40 C43 C44 66.5(6) no . . . .
C39 C40 C43 C45 -169.5(5) no . . . .
C39 C40 C43 C46 -51.8(7) no . . . .
C41 C40 C43 C44 -114.4(6) no . . . .
C41 C40 C43 C45 9.6(8) no . . . .
C41 C40 C43 C46 127.3(5) no . . . .
C43 C40 C41 C42 -179.3(5) no . . . .
C40 C41 C42 C37 1.9(10) no . . . .
C10 C47 C48 C49 -176.3(4) no . . . .
C10 C47 C52 C51 176.3(4) no . . . .
C48 C47 C52 C51 -0.7(7) no . . . .
C52 C47 C48 C49 0.6(7) no . . . .
C47 C48 C49 C50 0.4(8) no . . . .
C48 C49 C50 C51 -1.1(7) no . . . .
C48 C49 C50 C53 179.5(4) no . . . .
C49 C50 C51 C52 1.0(7) no . . . .
C49 C50 C53 C54 -51.8(6) no . . . .
C49 C50 C53 C55 -173.4(4) no . . . .
C49 C50 C53 C56 65.7(6) no . . . .
C51 C50 C53 C54 128.8(5) no . . . .
C51 C50 C53 C55 7.2(7) no . . . .
C51 C50 C53 C56 -113.7(5) no . . . .
C53 C50 C51 C52 -179.6(4) no . . . .
C50 C51 C52 C47 -0.0(8) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C4 3.057(7) no . .
O1 C8 3.525(6) no . .
O1 C9 3.531(7) no . .
O1 C13 3.122(7) no . .
O1 C37 3.046(7) no . .
O1 C38 3.230(8) no . .
N19 C11 3.491(5) no . .
N19 C15 3.547(6) no . .
N19 C20 3.419(7) no . .
N21 C11 3.575(7) no . .
N21 C18 3.391(7) no . .
N21 C28 3.406(6) no . .
N21 C29 3.478(7) no . .
N25 C12 3.099(5) no . .
N25 C13 3.446(6) no . .
N25 C15 3.352(6) no . .
N25 C16 3.357(5) no . .
N25 C22 3.595(7) no . .
N25 C26 3.355(8) no . .
N27 C22 3.543(5) no . .
N27 C24 3.357(7) no . .
N27 C33 3.413(7) no . .
C2 C37 3.120(7) no . .
C2 C38 3.551(8) no . .
C3 C6 2.738(7) no . .
C4 C7 2.821(8) no . .
C5 C8 2.792(7) no . .
C7 C10 3.361(7) no . .
C7 C47 3.247(7) no . .
C7 C48 3.475(7) no . .
C8 C47 3.138(7) no . .
C9 C12 2.823(7) no . .
C9 C48 3.362(7) no . .
C9 C52 3.355(7) no . .
C10 C13 2.849(7) no . .
C10 C17 3.551(7) no . .
C10 C22 3.143(7) no . .
C10 C23 3.416(6) no . .
C10 C24 3.449(6) no . .
C11 C15 2.961(7) no . .
C11 C24 2.957(5) no . .
C11 C29 3.011(7) no . .
C11 C47 2.916(6) no . .
C11 C48 3.575(7) no . .
C11 C52 3.568(6) no . .
C12 C17 3.147(7) no . .
C12 C18 3.149(6) no . .
C12 C22 3.577(7) no . .
C12 C24 3.081(6) no . .
C12 C38 3.445(8) no . .
C12 C42 3.236(8) no . .
C14 C16 2.745(7) no . .
C14 C38 3.274(7) no . .
C14 C42 3.489(8) no . .
C15 C17 3.164(7) no . .
C15 C18 3.116(6) no . .
C15 C24 3.441(6) no . .
C15 C37 2.852(8) no . .
C15 C38 3.599(9) no . .
C15 C42 3.268(9) no . .
C16 C18 2.860(6) no . .
C16 C23 2.963(6) no . .
C16 C24 2.869(5) no . .
C16 C48 3.476(7) no . .
C16 C52 3.356(6) no . .
C17 C28 2.998(6) no . .
C17 C29 3.149(7) no . .
C20 C22 2.965(6) no . .
C20 C28 2.908(6) no . .
C20 C29 3.029(7) no . .
C22 C47 3.183(6) no . .
C22 C48 3.221(7) no . .
C23 C33 3.005(8) no . .
C23 C48 3.465(6) no . .
C26 C28 2.918(6) no . .
C26 C33 2.912(7) no . .
C28 C31 2.841(7) no . .
C28 C48 3.539(7) no . .
C29 C32 2.779(7) no . .
C29 C47 3.595(7) no . .
C29 C48 3.516(7) no . .
C29 C49 3.597(7) no . .
C30 C33 2.765(6) no . .
C30 C35 2.841(9) no . .
C32 C36 2.868(9) no . .
C37 C40 2.821(7) no . .
C38 C41 2.754(8) no . .
C39 C42 2.738(6) no . .
C39 C44 3.095(12) no . .
C39 C46 2.990(9) no . .
C41 C44 3.534(11) no . .
C41 C45 2.864(10) no . .
C47 C50 2.838(7) no . .
C48 C51 2.763(5) no . .
C49 C52 2.749(6) no . .
C49 C54 2.984(8) no . .
C49 C56 3.092(9) no . .
C51 C55 2.890(8) no . .
C51 C56 3.554(10) no . .
Cl58 N34 3.597(5) no . 1_655
Cl59 N19 3.156(7) no . .
Cl60 O1 3.498(4) no . .
Cl60 N21 3.425(4) no . 1_655
Cl60 C2 3.307(4) no . .
Cl60 C14 3.495(4) no . .
Cl60 C33 3.585(6) no . 1_655
O1 Cl60 3.498(4) no . .
O1 C55 3.210(6) no . 1_545
N19 Cl59 3.156(7) no . .
N19 N19 3.485(6) no . 2_577
N19 C15 3.444(7) no . 2_577
N19 C17 3.562(7) no . 2_577
N19 C18 3.292(7) no . 2_577
N19 C20 3.425(7) no . 2_577
N21 Cl60 3.425(4) no . 1_455
N21 C42 3.558(7) no . 2_577
N21 C57 3.309(10) no . 1_455
N25 C35 3.281(7) no . 1_545
N25 C54 3.525(8) no . 2_576
N27 C4 3.511(8) no . 1_455
N27 C5 3.504(8) no . 1_455
N27 C6 3.439(8) no . 2_576
N34 Cl58 3.597(5) no . 1_455
C2 Cl60 3.307(4) no . .
C4 N27 3.511(8) no . 1_655
C5 N27 3.504(8) no . 1_655
C6 N27 3.439(8) no . 2_576
C14 Cl60 3.495(4) no . .
C15 N19 3.444(7) no . 2_577
C17 N19 3.562(7) no . 2_577
C18 N19 3.292(7) no . 2_577
C18 C18 3.487(7) no . 2_577
C20 N19 3.425(7) no . 2_577
C20 C46 3.556(7) no . 1_565
C24 C54 3.538(9) no . 2_576
C33 Cl60 3.585(6) no . 1_455
C35 N25 3.281(7) no . 1_565
C42 N21 3.558(7) no . 2_577
C46 C20 3.556(7) no . 1_545
C54 N25 3.525(8) no . 2_576
C54 C24 3.538(9) no . 2_576
C55 O1 3.210(6) no . 1_565
C57 N21 3.309(10) no . 1_655
O1 H4 2.8955 no . .
O1 H38 3.2678 no . .
N19 H15B 3.5933 no . .
N19 H15C 2.9788 no . .
N25 H15A 3.0856 no . .
N25 H15B 3.3012 no . .
N25 H38 3.2743 no . .
N27 H33 2.9211 no . .
N27 H48 3.5273 no . .
N34 H30 2.6159 no . .
N34 H32 2.6230 no . .
C2 H4 2.8052 no . .
C2 H38 3.4498 no . .
C3 H5 3.2351 no . .
C3 H7 3.2763 no . .
C4 H6 3.2618 no . .
C5 H7 3.2841 no . .
C6 H4 3.2719 no . .
C7 H5 3.2809 no . .
C8 H4 3.3042 no . .
C8 H6 3.2539 no . .
C9 H7 2.9132 no . .
C9 H48 3.3992 no . .
C9 H52 3.3839 no . .
C10 H7 3.2240 no . .
C10 H48 2.6929 no . .
C10 H52 2.6367 no . .
C11 H15B 2.5141 no . .
C11 H15C 3.4468 no . .
C11 H29 2.7416 no . .
C12 H38 3.5495 no . .
C12 H42 3.2033 no . .
C13 H15A 2.6115 no . .
C13 H15B 3.2821 no . .
C13 H15C 2.8841 no . .
C13 H38 2.6588 no . .
C13 H42 2.6430 no . .
C14 H38 3.2067 no . .
C14 H42 3.5601 no . .
C15 H42 3.3233 no . .
C16 H15A 3.2565 no . .
C16 H15B 2.6325 no . .
C16 H15C 3.0831 no . .
C16 H48 3.5259 no . .
C16 H52 3.3173 no . .
C17 H15B 2.6224 no . .
C17 H15C 3.3059 no . .
C17 H29 2.8419 no . .
C18 H15B 2.9229 no . .
C18 H15C 2.8412 no . .
C20 H15B 3.4123 no . .
C20 H29 3.0552 no . .
C22 H15B 3.3644 no . .
C22 H29 2.6747 no . .
C22 H33 2.6505 no . .
C22 H48 3.0771 no . .
C23 H33 2.7532 no . .
C23 H48 2.9399 no . .
C24 H15A 3.4854 no . .
C24 H15B 3.1487 no . .
C26 H33 2.4782 no . .
C26 H48 3.0399 no . .
C28 H30 3.2766 no . .
C28 H32 3.2766 no . .
C28 H48 3.5650 no . .
C29 H33 3.2658 no . .
C30 H32 3.2893 no . .
C30 H35A 2.7147 no . .
C30 H35C 2.8580 no . .
C30 H56B 3.0541 no . .
C31 H29 3.2744 no . .
C31 H33 3.2742 no . .
C31 H35A 2.6565 no . .
C31 H35B 3.2376 no . .
C31 H35C 2.7293 no . .
C31 H36A 2.7533 no . .
C31 H36B 2.6770 no . .
C31 H36C 3.2497 no . .
C32 H30 3.2871 no . .
C32 H36A 2.8642 no . .
C32 H36B 2.7731 no . .
C33 H29 3.2658 no . .
C35 H30 2.5042 no . .
C35 H36A 3.1039 no . .
C35 H36B 3.1390 no . .
C35 H36C 2.4864 no . .
C36 H32 2.5413 no . .
C36 H35A 3.1728 no . .
C36 H35B 2.4904 no . .
C36 H35C 3.0655 no . .
C37 H15A 2.5412 no . .
C37 H15C 3.0297 no . .
C37 H39 3.2430 no . .
C37 H41 3.2701 no . .
C38 H15A 2.9535 no . .
C38 H42 3.2308 no . .
C39 H41 3.2302 no . .
C39 H44B 3.3956 no . .
C39 H44C 2.7816 no . .
C39 H46A 3.2775 no . .
C39 H46C 2.6358 no . .
C40 H38 3.2729 no . .
C40 H42 3.2746 no . .
C40 H44A 3.3371 no . .
C40 H44B 2.6798 no . .
C40 H44C 2.6460 no . .
C40 H45A 2.7572 no . .
C40 H45B 3.3729 no . .
C40 H45C 2.6894 no . .
C40 H46A 2.7390 no . .
C40 H46B 3.3578 no . .
C40 H46C 2.6473 no . .
C41 H39 3.2264 no . .
C41 H44B 3.4274 no . .
C41 H45A 2.7679 no . .
C41 H45C 2.7614 no . .
C42 H15A 3.0759 no . .
C42 H15C 3.0080 no . .
C42 H38 3.2325 no . .
C43 H39 2.6776 no . .
C43 H41 2.7225 no . .
C44 H39 2.9630 no . .
C44 H45A 2.6980 no . .
C44 H45B 2.7350 no . .
C44 H45C 3.3574 no . .
C44 H46A 3.3365 no . .
C44 H46B 2.6442 no . .
C44 H46C 2.7073 no . .
C45 H41 2.4880 no . .
C45 H44A 2.7043 no . .
C45 H44B 2.7266 no . .
C45 H44C 3.3584 no . .
C45 H46A 2.6012 no . .
C45 H46B 2.6843 no . .
C45 H46C 3.3169 no . .
C46 H39 2.7828 no . .
C46 H44A 2.6645 no . .
C46 H44B 3.3431 no . .
C46 H44C 2.6723 no . .
C46 H45A 3.3227 no . .
C46 H45B 2.6086 no . .
C46 H45C 2.6634 no . .
C47 H7 2.6993 no . .
C47 H29 2.9805 no . .
C47 H49 3.2617 no . .
C47 H51 3.2730 no . .
C48 H7 2.7965 no . .
C48 H29 3.1973 no . .
C48 H52 3.2421 no . .
C49 H7 3.2423 no . .
C49 H29 3.3446 no . .
C49 H51 3.2463 no . .
C49 H54A 3.1552 no . .
C49 H54C 2.7149 no . .
C49 H56B 3.4052 no . .
C49 H56C 2.7715 no . .
C50 H7 3.5837 no . .
C50 H29 3.3147 no . .
C50 H48 3.2867 no . .
C50 H52 3.2757 no . .
C50 H54A 2.6637 no . .
C50 H54B 3.3520 no . .
C50 H54C 2.7171 no . .
C50 H55A 2.7339 no . .
C50 H55B 2.7104 no . .
C50 H55C 3.3641 no . .
C50 H56A 3.3441 no . .
C50 H56B 2.7001 no . .
C50 H56C 2.6555 no . .
C51 H7 3.4874 no . .
C51 H29 3.0558 no . .
C51 H49 3.2435 no . .
C51 H55A 2.8572 no . .
C51 H55B 2.7317 no . .
C51 H56B 3.4506 no . .
C52 H7 3.0727 no . .
C52 H29 2.8834 no . .
C52 H48 3.2440 no . .
C53 H49 2.6744 no . .
C53 H51 2.7364 no . .
C54 H49 2.7677 no . .
C54 H55A 2.6653 no . .
C54 H55B 3.3394 no . .
C54 H55C 2.6668 no . .
C54 H56A 2.6663 no . .
C54 H56B 3.3510 no . .
C54 H56C 2.6844 no . .
C55 H51 2.5270 no . .
C55 H54A 2.7312 no . .
C55 H54B 2.6237 no . .
C55 H54C 3.3282 no . .
C55 H56A 2.6665 no . .
C55 H56B 2.6704 no . .
C55 H56C 3.3261 no . .
C56 H30 3.4299 no . .
C56 H35C 3.4803 no . .
C56 H49 2.9629 no . .
C56 H54A 3.3485 no . .
C56 H54B 2.7202 no . .
C56 H54C 2.6338 no . .
C56 H55A 3.3332 no . .
C56 H55B 2.6772 no . .
C56 H55C 2.6416 no . .
H4 H5 2.3549 no . .
H5 H6 2.3211 no . .
H6 H7 2.3440 no . .
H7 H48 3.1449 no . .
H7 H52 3.5557 no . .
H15A H38 3.1978 no . .
H15A H42 3.4021 no . .
H15C H42 2.8695 no . .
H29 H30 2.2849 no . .
H29 H51 3.5366 no . .
H29 H52 3.2863 no . .
H30 H35A 2.2248 no . .
H30 H35B 3.4755 no . .
H30 H35C 2.3883 no . .
H30 H56B 2.5588 no . .
H30 H56C 3.5210 no . .
H32 H33 2.2947 no . .
H32 H36A 2.3803 no . .
H32 H36B 2.3168 no . .
H32 H36C 3.5168 no . .
H35A H36A 3.5740 no . .
H35A H36C 3.2438 no . .
H35B H36A 3.0911 no . .
H35B H36B 3.2210 no . .
H35B H36C 2.1100 no . .
H35C H36B 3.4836 no . .
H35C H36C 3.0537 no . .
H35C H56A 3.5622 no . .
H35C H56B 2.7827 no . .
H38 H39 2.3099 no . .
H39 H44B 3.4515 no . .
H39 H44C 2.4095 no . .
H39 H46A 3.2389 no . .
H39 H46B 3.5788 no . .
H39 H46C 2.1660 no . .
H41 H42 2.3360 no . .
H41 H44B 3.5260 no . .
H41 H45A 2.2092 no . .
H41 H45B 3.4535 no . .
H41 H45C 2.3126 no . .
H44A H45A 2.9621 no . .
H44A H45B 2.5548 no . .
H44A H46A 3.5431 no . .
H44A H46B 2.4452 no . .
H44A H46C 2.9943 no . .
H44B H45A 2.5389 no . .
H44B H45B 3.0514 no . .
H44B H46B 3.5478 no . .
H44B H46C 3.5991 no . .
H44C H45A 3.5958 no . .
H44C H46A 3.5795 no . .
H44C H46B 2.9120 no . .
H44C H46C 2.5214 no . .
H45A H46A 3.5236 no . .
H45A H46B 3.5622 no . .
H45B H46A 2.8133 no . .
H45B H46B 2.4574 no . .
H45B H46C 3.5307 no . .
H45C H46A 2.4270 no . .
H45C H46B 3.0158 no . .
H45C H46C 3.5335 no . .
H48 H49 2.3151 no . .
H49 H54A 3.0982 no . .
H49 H54C 2.2121 no . .
H49 H56B 3.4660 no . .
H49 H56C 2.4074 no . .
H51 H52 2.3190 no . .
H51 H55A 2.4155 no . .
H51 H55B 2.1875 no . .
H51 H55C 3.4889 no . .
H51 H56B 3.5490 no . .
H54A H55A 2.5448 no . .
H54A H55C 3.0354 no . .
H54A H56A 3.5836 no . .
H54A H56C 3.5566 no . .
H54B H55A 2.8725 no . .
H54B H55B 3.5346 no . .
H54B H55C 2.4308 no . .
H54B H56A 2.5222 no . .
H54B H56C 3.0300 no . .
H54C H55A 3.5801 no . .
H54C H55C 3.5286 no . .
H54C H56A 2.8761 no . .
H54C H56B 3.5458 no . .
H54C H56C 2.4492 no . .
H55A H56A 3.5559 no . .
H55A H56B 3.5757 no . .
H55B H56A 2.9703 no . .
H55B H56B 2.4962 no . .
H55B H56C 3.5669 no . .
H55C H56A 2.4538 no . .
H55C H56B 2.9237 no . .
H55C H56C 3.5382 no . .
Cl58 H32 3.5663 no . 1_655
Cl58 H36A 2.8890 no . 1_655
Cl58 H41 3.1593 no . 2_677
Cl58 H45A 3.3962 no . 2_677
Cl59 H42 3.1080 no . .
Cl59 H57 3.1603 no . 2_677
Cl60 H32 3.5364 no . 1_655
Cl60 H33 3.4018 no . 1_655
O1 H55A 3.3402 no . 1_545
O1 H55B 2.8136 no . 1_545
O1 H55C 2.9624 no . 1_545
N19 H15B 2.9897 no . 2_577
N19 H15C 3.0142 no . 2_577
N19 H44A 2.9050 no . 1_565
N19 H46B 3.0108 no . 1_565
N21 H15C 3.2559 no . 2_577
N21 H41 3.4047 no . 2_577
N21 H42 2.9641 no . 2_577
N21 H46B 3.3199 no . 1_565
N21 H46C 3.3583 no . 1_565
N21 H57 2.6393 no . 1_455
N25 H35A 3.4474 no . 1_545
N25 H35B 2.9922 no . 1_545
N25 H35C 2.8887 no . 1_545
N25 H54A 3.3372 no . 2_576
N25 H54B 3.0590 no . 2_576
N27 H4 2.9884 no . 1_455
N27 H5 2.9638 no . 1_455
N27 H6 2.6143 no . 2_576
N27 H7 3.4834 no . 2_576
N27 H36B 2.8913 no . 2_476
N27 H54A 3.0130 no . 2_576
N34 H5 3.4291 no . 2_576
C2 H55B 3.5596 no . 1_545
C2 H55C 3.3393 no . 1_545
C3 H32 3.3275 no . 1_655
C3 H33 3.4224 no . 1_655
C3 H56C 3.4380 no . 2_576
C4 H32 3.2937 no . 1_655
C4 H33 2.9243 no . 1_655
C4 H56C 3.2774 no . 2_576
C5 H5 3.5716 no . 2_676
C5 H6 3.3525 no . 2_676
C5 H32 3.1129 no . 1_655
C5 H33 3.3159 no . 1_655
C5 H36B 3.4934 no . 2_576
C5 H56C 3.1386 no . 2_576
C6 H5 3.2496 no . 2_676
C6 H32 2.9805 no . 1_655
C6 H36B 3.2010 no . 1_655
C6 H49 3.0888 no . 2_576
C6 H56C 3.2046 no . 2_576
C7 H32 3.0425 no . 1_655
C7 H36A 3.4838 no . 1_655
C7 H36B 3.2116 no . 1_655
C7 H49 2.7164 no . 2_576
C7 H54C 3.4532 no . 2_576
C7 H56C 3.4191 no . 2_576
C8 H32 3.2436 no . 1_655
C8 H49 3.3414 no . 2_576
C8 H54C 3.1158 no . 2_576
C8 H56C 3.5080 no . 2_576
C9 H54C 3.1521 no . 2_576
C10 H54C 3.4812 no . 2_576
C15 H45B 3.4242 no . 2_567
C15 H46B 3.0224 no . 2_567
C17 H46B 3.3137 no . 1_565
C17 H46C 3.4997 no . 1_565
C18 H15C 3.1454 no . 2_577
C18 H44A 3.2282 no . 1_565
C18 H46B 2.8951 no . 1_565
C20 H15C 3.3081 no . 2_577
C20 H46B 3.0916 no . 1_565
C20 H46C 3.1741 no . 1_565
C23 H54A 3.3803 no . 2_576
C24 H54A 3.1305 no . 2_576
C24 H54B 3.3862 no . 2_576
C24 H54C 3.5260 no . 2_576
C26 H4 3.3911 no . 1_455
C26 H6 3.0920 no . 2_576
C26 H54A 2.9727 no . 2_576
C29 H39 3.5330 no . 1_565
C29 H46C 3.2775 no . 1_565
C30 H39 3.2924 no . 1_565
C30 H46C 3.3995 no . 1_565
C31 H5 3.3470 no . 2_576
C32 H5 3.2718 no . 2_576
C32 H6 3.3958 no . 2_576
C33 H6 3.2289 no . 2_576
C36 H5 3.3577 no . 2_576
C36 H7 3.5856 no . 1_455
C38 H55B 3.0251 no . 1_545
C38 H56B 3.5826 no . 1_545
C39 H30 3.2511 no . 1_545
C39 H55B 3.2893 no . 1_545
C40 H46A 3.1677 no . 2_567
C41 H46A 3.0164 no . 2_567
C41 H57 3.4466 no . 2_677
C42 H46A 3.5109 no . 2_567
C42 H57 3.3122 no . 2_677
C44 H52 3.3079 no . 1_545
C45 H15A 3.5019 no . 2_567
C45 H35A 3.2687 no . 2_577
C46 H15A 3.4236 no . 2_567
C46 H15C 3.3886 no . 2_567
C46 H45C 3.5670 no . 2_567
C46 H46A 3.5130 no . 2_567
C48 H49 3.1738 no . 2_576
C48 H54C 3.4656 no . 2_576
C49 H7 3.4614 no . 2_576
C49 H48 3.1717 no . 2_576
C51 H39 3.4944 no . 1_565
C51 H44C 3.1699 no . 1_565
C52 H36A 3.4382 no . 1_655
C52 H44C 3.0585 no . 1_565
C54 H48 3.3324 no . 2_576
C55 H38 3.4527 no . 1_565
C56 H38 3.5821 no . 1_565
C57 H41 3.5113 no . 2_677
C57 H42 3.5938 no . 2_677
H4 N27 2.9884 no . 1_655
H4 C26 3.3911 no . 1_655
H4 H33 2.8760 no . 1_655
H4 H55C 3.5153 no . 1_545
H5 N27 2.9638 no . 1_655
H5 N34 3.4291 no . 2_576
H5 C5 3.5716 no . 2_676
H5 C6 3.2496 no . 2_676
H5 C31 3.3470 no . 2_576
H5 C32 3.2718 no . 2_576
H5 C36 3.3577 no . 2_576
H5 H5 3.3733 no . 2_676
H5 H6 2.7708 no . 2_676
H5 H32 3.2072 no . 2_576
H5 H33 3.5228 no . 1_655
H5 H36B 2.5571 no . 2_576
H5 H56C 3.5365 no . 2_576
H6 N27 2.6143 no . 2_576
H6 C5 3.3525 no . 2_676
H6 C26 3.0920 no . 2_576
H6 C32 3.3958 no . 2_576
H6 C33 3.2289 no . 2_576
H6 H5 2.7708 no . 2_676
H6 H32 3.4159 no . 1_655
H6 H33 3.3590 no . 2_576
H6 H36B 3.0487 no . 1_655
H6 H49 3.2159 no . 2_576
H7 N27 3.4834 no . 2_576
H7 C36 3.5856 no . 1_655
H7 C49 3.4614 no . 2_576
H7 H32 3.4871 no . 1_655
H7 H36A 3.2635 no . 1_655
H7 H36B 3.0551 no . 1_655
H7 H48 3.3802 no . 2_576
H7 H49 2.6264 no . 2_576
H15A C45 3.5019 no . 2_567
H15A C46 3.4236 no . 2_567
H15A H45B 2.7689 no . 2_567
H15A H45C 3.4649 no . 2_567
H15A H46A 3.2462 no . 2_567
H15A H46B 2.7883 no . 2_567
H15B N19 2.9897 no . 2_577
H15B H45B 3.3639 no . 2_567
H15B H46B 3.2934 no . 2_567
H15C N19 3.0142 no . 2_577
H15C N21 3.2559 no . 2_577
H15C C18 3.1454 no . 2_577
H15C C20 3.3081 no . 2_577
H15C C46 3.3886 no . 2_567
H15C H46A 3.4389 no . 2_567
H15C H46B 2.5356 no . 2_567
H29 H39 3.0317 no . 1_565
H29 H44C 3.3856 no . 1_565
H29 H46C 2.8525 no . 1_565
H30 C39 3.2511 no . 1_565
H30 H38 3.2606 no . 1_565
H30 H39 2.5347 no . 1_565
H30 H46C 3.0820 no . 1_565
H32 Cl58 3.5663 no . 1_455
H32 Cl60 3.5364 no . 1_455
H32 C3 3.3275 no . 1_455
H32 C4 3.2937 no . 1_455
H32 C5 3.1129 no . 1_455
H32 C6 2.9805 no . 1_455
H32 C7 3.0425 no . 1_455
H32 C8 3.2436 no . 1_455
H32 H5 3.2072 no . 2_576
H32 H6 3.4159 no . 1_455
H32 H7 3.4871 no . 1_455
H33 Cl60 3.4018 no . 1_455
H33 C3 3.4224 no . 1_455
H33 C4 2.9243 no . 1_455
H33 C5 3.3159 no . 1_455
H33 H4 2.8760 no . 1_455
H33 H5 3.5228 no . 1_455
H33 H6 3.3590 no . 2_576
H35A N25 3.4474 no . 1_565
H35A C45 3.2687 no . 2_577
H35A H38 3.4821 no . 1_565
H35A H45A 3.3876 no . 2_577
H35A H45B 3.1073 no . 2_577
H35A H45C 2.7937 no . 2_577
H35B N25 2.9922 no . 1_565
H35C N25 2.8887 no . 1_565
H35C H38 3.2868 no . 1_565
H36A Cl58 2.8890 no . 1_455
H36A C7 3.4838 no . 1_455
H36A C52 3.4382 no . 1_455
H36A H7 3.2635 no . 1_455
H36A H51 3.5330 no . 1_455
H36A H52 3.1866 no . 1_455
H36B N27 2.8913 no . 2_476
H36B C5 3.4934 no . 2_576
H36B C6 3.2010 no . 1_455
H36B C7 3.2116 no . 1_455
H36B H5 2.5571 no . 2_576
H36B H6 3.0487 no . 1_455
H36B H7 3.0551 no . 1_455
H36C H51 3.5001 no . 1_455
H36C H55A 3.4806 no . 1_455
H38 C55 3.4527 no . 1_545
H38 C56 3.5821 no . 1_545
H38 H30 3.2606 no . 1_545
H38 H35A 3.4821 no . 1_545
H38 H35C 3.2868 no . 1_545
H38 H55B 2.6511 no . 1_545
H38 H55C 3.5070 no . 1_545
H38 H56B 2.8022 no . 1_545
H39 C29 3.5330 no . 1_545
H39 C30 3.2924 no . 1_545
H39 C51 3.4944 no . 1_545
H39 H29 3.0317 no . 1_545
H39 H30 2.5347 no . 1_545
H39 H51 3.1219 no . 1_545
H39 H55B 3.1146 no . 1_545
H39 H56B 3.3346 no . 1_545
H41 Cl58 3.1593 no . 2_677
H41 N21 3.4047 no . 2_577
H41 C57 3.5113 no . 2_677
H41 H46A 3.1317 no . 2_567
H41 H57 2.9018 no . 2_677
H42 Cl59 3.1080 no . .
H42 N21 2.9641 no . 2_577
H42 C57 3.5938 no . 2_677
H42 H57 2.6230 no . 2_677
H44A N19 2.9050 no . 1_545
H44A C18 3.2282 no . 1_545
H44A H52 3.3072 no . 1_545
H44C C51 3.1699 no . 1_545
H44C C52 3.0585 no . 1_545
H44C H29 3.3856 no . 1_545
H44C H51 2.7845 no . 1_545
H44C H52 2.5678 no . 1_545
H45A Cl58 3.3962 no . 2_677
H45A H35A 3.3876 no . 2_577
H45B C15 3.4242 no . 2_567
H45B H15A 2.7689 no . 2_567
H45B H15B 3.3639 no . 2_567
H45B H35A 3.1073 no . 2_577
H45C C46 3.5670 no . 2_567
H45C H15A 3.4649 no . 2_567
H45C H35A 2.7937 no . 2_577
H45C H46A 2.8442 no . 2_567
H45C H46C 3.4214 no . 2_567
H46A C40 3.1677 no . 2_567
H46A C41 3.0164 no . 2_567
H46A C42 3.5109 no . 2_567
H46A C46 3.5130 no . 2_567
H46A H15A 3.2462 no . 2_567
H46A H15C 3.4389 no . 2_567
H46A H41 3.1317 no . 2_567
H46A H45C 2.8442 no . 2_567
H46A H46A 2.7321 no . 2_567
H46B N19 3.0108 no . 1_545
H46B N21 3.3199 no . 1_545
H46B C15 3.0224 no . 2_567
H46B C17 3.3137 no . 1_545
H46B C18 2.8951 no . 1_545
H46B C20 3.0916 no . 1_545
H46B H15A 2.7883 no . 2_567
H46B H15B 3.2934 no . 2_567
H46B H15C 2.5356 no . 2_567
H46C N21 3.3583 no . 1_545
H46C C17 3.4997 no . 1_545
H46C C20 3.1741 no . 1_545
H46C C29 3.2775 no . 1_545
H46C C30 3.3995 no . 1_545
H46C H29 2.8525 no . 1_545
H46C H30 3.0820 no . 1_545
H46C H45C 3.4214 no . 2_567
H48 C49 3.1717 no . 2_576
H48 C54 3.3324 no . 2_576
H48 H7 3.3802 no . 2_576
H48 H49 2.7644 no . 2_576
H48 H54A 3.0383 no . 2_576
H48 H54C 2.7408 no . 2_576
H49 C6 3.0888 no . 2_576
H49 C7 2.7164 no . 2_576
H49 C8 3.3414 no . 2_576
H49 C48 3.1738 no . 2_576
H49 H6 3.2159 no . 2_576
H49 H7 2.6264 no . 2_576
H49 H48 2.7644 no . 2_576
H51 H36A 3.5330 no . 1_655
H51 H36C 3.5001 no . 1_655
H51 H39 3.1219 no . 1_565
H51 H44C 2.7845 no . 1_565
H52 C44 3.3079 no . 1_565
H52 H36A 3.1866 no . 1_655
H52 H44A 3.3072 no . 1_565
H52 H44C 2.5678 no . 1_565
H54A N25 3.3372 no . 2_576
H54A N27 3.0130 no . 2_576
H54A C23 3.3803 no . 2_576
H54A C24 3.1305 no . 2_576
H54A C26 2.9727 no . 2_576
H54A H48 3.0383 no . 2_576
H54B N25 3.0590 no . 2_576
H54B C24 3.3862 no . 2_576
H54B H56A 2.9888 no . 2_586
H54C C7 3.4532 no . 2_576
H54C C8 3.1158 no . 2_576
H54C C9 3.1521 no . 2_576
H54C C10 3.4812 no . 2_576
H54C C24 3.5260 no . 2_576
H54C C48 3.4656 no . 2_576
H54C H48 2.7408 no . 2_576
H55A O1 3.3402 no . 1_565
H55A H36C 3.4806 no . 1_655
H55B O1 2.8136 no . 1_565
H55B C2 3.5596 no . 1_565
H55B C38 3.0251 no . 1_565
H55B C39 3.2893 no . 1_565
H55B H38 2.6511 no . 1_565
H55B H39 3.1146 no . 1_565
H55C O1 2.9624 no . 1_565
H55C C2 3.3393 no . 1_565
H55C H4 3.5153 no . 1_565
H55C H38 3.5070 no . 1_565
H55C H56A 3.0301 no . 2_586
H56A H54B 2.9888 no . 2_586
H56A H55C 3.0301 no . 2_586
H56A H56A 3.0717 no . 2_586
H56B C38 3.5826 no . 1_565
H56B H38 2.8022 no . 1_565
H56B H39 3.3346 no . 1_565
H56C C3 3.4380 no . 2_576
H56C C4 3.2774 no . 2_576
H56C C5 3.1386 no . 2_576
H56C C6 3.2046 no . 2_576
H56C C7 3.4191 no . 2_576
H56C C8 3.5080 no . 2_576
H56C H5 3.5365 no . 2_576
H57 Cl59 3.1603 no . 2_677
H57 N21 2.6393 no . 1_655
H57 C41 3.4466 no . 2_677
H57 C42 3.3122 no . 2_677
H57 H41 2.9018 no . 2_677
H57 H42 2.6230 no . 2_677

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.495 469 177 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_tcbd_dcv_H_1_
_database_code_depnum_ccdc_archive 'CCDC 1920298'
loop_
_audit_author_name
_audit_author_address
'Shin-ichiro Kato'
;The University of Shiga Prefecture
Japan
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C52 H41 N7'
_chemical_formula_moiety         'C52 H41 N7'
_chemical_formula_weight         763.94
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   17.349(3)
_cell_length_b                   13.933(3)
_cell_length_c                   19.572(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.366(4)
_cell_angle_gamma                90.0000
_cell_volume                     4653.8(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5660
_cell_measurement_theta_min      25.10
_cell_measurement_theta_max      68.20
_cell_measurement_temperature    120
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608.00
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_T_max  0.927

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      120
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            31900
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_theta_max         68.445
_diffrn_reflns_theta_min         6.082
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8459
_reflns_number_gt                7564
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1617
_refine_ls_wR_factor_gt          0.1589
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8459
_refine_ls_number_parameters     540
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0648P)²+3.6967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N16 N 0.17280(17) 0.13964(17) 1.27905(13) 0.0603(6) Uani 1 4 d . . .
N18 N 0.17391(17) 0.00076(17) 1.08822(14) 0.0628(7) Uani 1 4 d . . .
N22 N 0.11591(16) 0.12942(17) 0.81916(14) 0.0665(7) Uani 1 4 d . . .
N24 N 0.16797(17) 0.32463(16) 0.66475(11) 0.0599(7) Uani 1 4 d . . .
N28 N 0.02060(12) 0.46524(18) 0.75201(11) 0.0508(5) Uani 1 4 d . . .
N30 N 0.19126(13) 0.66948(16) 0.71812(12) 0.0522(6) Uani 1 4 d . . .
N37 N 0.54259(11) 0.54904(15) 0.90281(12) 0.0467(5) Uani 1 4 d . . .
C1 C 0.19440(13) 0.34124(16) 1.15546(12) 0.0351(5) Uani 1 4 d . . .
C2 C 0.18907(16) 0.36739(18) 1.22307(13) 0.0454(6) Uani 1 4 d . . .
C3 C 0.16580(17) 0.46005(18) 1.23486(14) 0.0489(6) Uani 1 4 d . . .
C4 C 0.14817(16) 0.52478(18) 1.18173(14) 0.0482(6) Uani 1 4 d . . .
C5 C 0.15453(14) 0.50062(16) 1.11421(13) 0.0380(5) Uani 1 4 d . . .
C6 C 0.17859(12) 0.40871(15) 1.10102(11) 0.0320(4) Uani 1 4 d . . .
C7 C 0.19338(11) 0.36208(14) 1.03676(11) 0.0281(4) Uani 1 4 d . . .
C8 C 0.18559(11) 0.39835(14) 0.96985(11) 0.0274(4) Uani 1 4 d . . .
C9 C 0.20758(11) 0.33651(14) 0.91919(10) 0.0276(4) Uani 1 4 d . . .
C10 C 0.24230(12) 0.24832(14) 0.93829(10) 0.0275(4) Uani 1 4 d . . .
C11 C 0.25076(11) 0.21126(14) 1.00551(10) 0.0266(4) Uani 1 4 d . . .
C12 C 0.21994(12) 0.26726(14) 1.05346(10) 0.0281(4) Uani 1 4 d . . .
C13 C 0.21026(12) 0.24807(15) 1.12565(11) 0.0317(4) Uani 1 4 d . . .
C14 C 0.19934(14) 0.16081(16) 1.15427(12) 0.0367(5) Uani 1 4 d . . .
C15 C 0.18406(16) 0.15108(18) 1.22383(14) 0.0447(6) Uani 1 4 d . . .
C17 C 0.18923(15) 0.07267(18) 1.11628(13) 0.0429(6) Uani 1 4 d . . .
C19 C 0.19669(12) 0.36268(15) 0.84464(11) 0.0291(4) Uani 1 4 d . . .
C20 C 0.16896(13) 0.29677(15) 0.79534(11) 0.0339(5) Uani 1 4 d . . .
C21 C 0.14000(15) 0.20368(17) 0.81008(12) 0.0430(6) Uani 1 4 d . . .
C23 C 0.16801(15) 0.31423(16) 0.72274(12) 0.0423(6) Uani 1 4 d . . .
C25 C 0.22181(12) 0.45847(14) 0.82245(10) 0.0282(4) Uani 1 4 d . . .
C26 C 0.16625(12) 0.51439(15) 0.78190(11) 0.0316(4) Uani 1 4 d . . .
C27 C 0.08519(13) 0.48686(16) 0.76652(12) 0.0368(5) Uani 1 4 d . . .
C29 C 0.18281(13) 0.60122(16) 0.74821(12) 0.0378(5) Uani 1 4 d . . .
C31 C 0.30349(12) 0.48331(14) 0.84357(10) 0.0281(4) Uani 1 4 d . . .
C32 C 0.36092(12) 0.41068(15) 0.85601(11) 0.0316(4) Uani 1 4 d . . .
C33 C 0.43890(13) 0.43203(16) 0.87499(12) 0.0360(5) Uani 1 4 d . . .
C34 C 0.46537(13) 0.52762(16) 0.88399(12) 0.0349(5) Uani 1 4 d . . .
C35 C 0.40762(13) 0.60046(15) 0.87342(11) 0.0327(4) Uani 1 4 d . . .
C36 C 0.33006(12) 0.57867(15) 0.85342(11) 0.0311(4) Uani 1 4 d . . .
C38 C 0.60140(15) 0.4743(2) 0.91593(19) 0.0596(8) Uani 1 4 d . . .
C39 C 0.56968(17) 0.6463(2) 0.9157(2) 0.0709(10) Uani 1 4 d . . .
C40 C 0.29618(12) 0.12148(14) 1.02137(10) 0.0266(4) Uani 1 4 d . . .
C41 C 0.28576(12) 0.04495(15) 0.97520(10) 0.0291(4) Uani 1 4 d . . .
C42 C 0.32942(12) -0.03828(14) 0.98897(10) 0.0291(4) Uani 1 4 d . . .
C43 C 0.38600(11) -0.04786(14) 1.04880(10) 0.0264(4) Uani 1 4 d . . .
C44 C 0.39704(12) 0.03021(14) 1.09410(10) 0.0271(4) Uani 1 4 d . . .
C45 C 0.35325(12) 0.11288(14) 1.08113(10) 0.0266(4) Uani 1 4 d . . .
C46 C 0.43515(12) -0.13901(15) 1.06588(11) 0.0304(4) Uani 1 4 d . . .
C47 C 0.4174(2) -0.2139(2) 1.01037(15) 0.0610(8) Uani 1 4 d . . .
C48 C 0.52352(15) -0.1140(2) 1.07434(16) 0.0524(6) Uani 1 4 d . . .
C49 C 0.41974(18) -0.17999(19) 1.13454(14) 0.0502(6) Uani 1 4 d . . .
C50 C 0.15462(12) 0.49697(14) 0.95197(11) 0.0292(4) Uani 1 4 d . . .
C51 C 0.20423(12) 0.57579(15) 0.96035(12) 0.0329(5) Uani 1 4 d . . .
C52 C 0.17682(13) 0.66700(16) 0.94146(13) 0.0405(5) Uani 1 4 d . . .
C53 C 0.09856(14) 0.68356(17) 0.91365(15) 0.0472(6) Uani 1 4 d . . .
C54 C 0.04850(13) 0.60400(17) 0.90797(14) 0.0441(6) Uani 1 4 d . . .
C55 C 0.07555(12) 0.51307(16) 0.92659(12) 0.0357(5) Uani 1 4 d . . .
C56 C 0.06708(18) 0.78287(19) 0.8887(2) 0.0763(11) Uani 1 4 d . . .
C57 C 0.0277(3) 0.7773(3) 0.8132(3) 0.1022(16) Uani 1 4 d . . .
C58 C 0.0057(2) 0.8123(3) 0.9328(3) 0.115(2) Uani 1 4 d . . .
C59 C 0.1310(2) 0.8587(2) 0.8993(4) 0.128(2) Uani 1 4 d . . .
H2 H 0.2011 0.3228 1.26018 0.0545 Uiso 1 4 calc R . .
H3 H 0.16198 0.47908 1.28075 0.0587 Uiso 1 4 calc R . .
H4 H 0.13126 0.58743 1.19128 0.0578 Uiso 1 4 calc R . .
H5 H 0.14263 0.54619 1.07773 0.0456 Uiso 1 4 calc R . .
H10 H 0.2612 0.21146 0.90394 0.0330 Uiso 1 4 calc R . .
H32 H 0.34514 0.34538 0.85112 0.0380 Uiso 1 4 calc R . .
H33 H 0.476 0.38123 0.88225 0.0432 Uiso 1 4 calc R . .
H35 H 0.42306 0.66566 0.88035 0.0392 Uiso 1 4 calc R . .
H36 H 0.29291 0.62941 0.84593 0.0373 Uiso 1 4 calc R . .
H38A H 0.65369 0.50336 0.92382 0.0715 Uiso 1 4 calc R . .
H38B H 0.59587 0.43127 0.87572 0.0715 Uiso 1 4 calc R . .
H38C H 0.59444 0.43765 0.95713 0.0715 Uiso 1 4 calc R . .
H39A H 0.5484 0.6727 0.95487 0.0851 Uiso 1 4 calc R . .
H39B H 0.55199 0.68536 0.87423 0.0851 Uiso 1 4 calc R . .
H39C H 0.62705 0.6469 0.92685 0.0851 Uiso 1 4 calc R . .
H41 H 0.24816 0.04974 0.93358 0.0349 Uiso 1 4 calc R . .
H42 H 0.32057 -0.08999 0.95688 0.0350 Uiso 1 4 calc R . .
H44 H 0.4358 0.0263 1.13501 0.0326 Uiso 1 4 calc R . .
H45 H 0.36203 0.16459 1.11323 0.0320 Uiso 1 4 calc R . .
H47A H 0.36358 -0.23678 1.00776 0.0732 Uiso 1 4 calc R . .
H47B H 0.45386 -0.26781 1.02146 0.0732 Uiso 1 4 calc R . .
H47C H 0.42333 -0.1862 0.96558 0.0732 Uiso 1 4 calc R . .
H48A H 0.55476 -0.17221 1.08637 0.0629 Uiso 1 4 calc R . .
H48B H 0.53716 -0.06637 1.11136 0.0629 Uiso 1 4 calc R . .
H48C H 0.53444 -0.08774 1.03063 0.0629 Uiso 1 4 calc R . .
H49A H 0.45278 -0.23662 1.14702 0.0602 Uiso 1 4 calc R . .
H49B H 0.36447 -0.19826 1.12959 0.0602 Uiso 1 4 calc R . .
H49C H 0.4321 -0.13137 1.17105 0.0602 Uiso 1 4 calc R . .
H51 H 0.2581 0.56699 0.97944 0.0395 Uiso 1 4 calc R . .
H52 H 0.21237 0.71947 0.94766 0.0486 Uiso 1 4 calc R . .
H54 H -0.0058 0.61302 0.89074 0.0529 Uiso 1 4 calc R . .
H55 H 0.03982 0.4608 0.92205 0.0428 Uiso 1 4 calc R . .
H57A H 0.06601 0.75724 0.78487 0.1226 Uiso 1 4 calc R . .
H57B H 0.0067 0.84052 0.7977 0.1226 Uiso 1 4 calc R . .
H57C H -0.01518 0.73057 0.80816 0.1226 Uiso 1 4 calc R . .
H58A H -0.01633 0.87507 0.9173 0.1385 Uiso 1 4 calc R . .
H58B H 0.03067 0.81618 0.98179 0.1385 Uiso 1 4 calc R . .
H58C H -0.03637 0.76443 0.92737 0.1385 Uiso 1 4 calc R . .
H59A H 0.10844 0.92105 0.88345 0.1534 Uiso 1 4 calc R . .
H59B H 0.17157 0.84142 0.8725 0.1534 Uiso 1 4 calc R . .
H59C H 0.15424 0.86253 0.94868 0.1534 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N16 C15 1.144(4) yes . .
N18 C17 1.150(3) yes . .
N22 C21 1.142(3) yes . .
N24 C23 1.144(3) yes . .
N28 C27 1.146(3) yes . .
N30 C29 1.142(3) yes . .
N37 C34 1.357(3) yes . .
N37 C38 1.448(3) yes . .
N37 C39 1.441(4) yes . .
C1 C2 1.392(4) yes . .
C1 C6 1.410(3) yes . .
C1 C13 1.469(3) yes . .
C2 C3 1.384(4) yes . .
C3 C4 1.369(4) yes . .
C4 C5 1.387(4) yes . .
C5 C6 1.385(3) yes . .
C6 C7 1.478(3) yes . .
C7 C8 1.387(3) yes . .
C7 C12 1.418(3) yes . .
C8 C9 1.417(3) yes . .
C8 C50 1.494(3) yes . .
C9 C10 1.390(3) yes . .
C9 C19 1.483(3) yes . .
C10 C11 1.396(3) yes . .
C11 C12 1.399(3) yes . .
C11 C40 1.481(3) yes . .
C12 C13 1.477(3) yes . .
C13 C14 1.366(3) yes . .
C14 C15 1.439(4) yes . .
C14 C17 1.430(3) yes . .
C19 C20 1.356(3) yes . .
C19 C25 1.493(3) yes . .
C20 C21 1.439(3) yes . .
C20 C23 1.439(3) yes . .
C25 C26 1.375(3) yes . .
C25 C31 1.445(3) yes . .
C26 C27 1.436(3) yes . .
C26 C29 1.431(3) yes . .
C31 C32 1.410(3) yes . .
C31 C36 1.408(3) yes . .
C32 C33 1.370(3) yes . .
C33 C34 1.409(3) yes . .
C34 C35 1.415(3) yes . .
C35 C36 1.366(3) yes . .
C40 C41 1.388(3) yes . .
C40 C45 1.395(3) yes . .
C41 C42 1.385(3) yes . .
C42 C43 1.392(3) yes . .
C43 C44 1.395(3) yes . .
C43 C46 1.533(3) yes . .
C44 C45 1.378(3) yes . .
C46 C47 1.498(4) yes . .
C46 C48 1.552(3) yes . .
C46 C49 1.527(4) yes . .
C50 C51 1.387(3) yes . .
C50 C55 1.391(3) yes . .
C51 C52 1.384(3) yes . .
C52 C53 1.388(3) yes . .
C53 C54 1.400(3) yes . .
C53 C56 1.535(4) yes . .
C54 C55 1.377(3) yes . .
C56 C57 1.514(6) yes . .
C56 C58 1.543(7) yes . .
C56 C59 1.519(5) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C10 H10 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C48 H48A 0.980 no . .
C48 H48B 0.980 no . .
C48 H48C 0.980 no . .
C49 H49A 0.980 no . .
C49 H49B 0.980 no . .
C49 H49C 0.980 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C57 H57A 0.980 no . .
C57 H57B 0.980 no . .
C57 H57C 0.980 no . .
C58 H58A 0.980 no . .
C58 H58B 0.980 no . .
C58 H58C 0.980 no . .
C59 H59A 0.980 no . .
C59 H59B 0.980 no . .
C59 H59C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C34 N37 C38 121.3(2) yes . . .
C34 N37 C39 121.9(2) yes . . .
C38 N37 C39 116.6(2) yes . . .
C2 C1 C6 120.4(2) yes . . .
C2 C1 C13 131.2(2) yes . . .
C6 C1 C13 108.3(2) yes . . .
C1 C2 C3 118.3(2) yes . . .
C2 C3 C4 121.3(3) yes . . .
C3 C4 C5 121.2(2) yes . . .
C4 C5 C6 118.7(2) yes . . .
C1 C6 C5 120.0(2) yes . . .
C1 C6 C7 108.05(18) yes . . .
C5 C6 C7 132.0(2) yes . . .
C6 C7 C8 129.83(18) yes . . .
C6 C7 C12 108.20(18) yes . . .
C8 C7 C12 121.96(19) yes . . .
C7 C8 C9 116.51(18) yes . . .
C7 C8 C50 121.74(19) yes . . .
C9 C8 C50 121.75(19) yes . . .
C8 C9 C10 120.51(18) yes . . .
C8 C9 C19 122.44(18) yes . . .
C10 C9 C19 117.03(18) yes . . .
C9 C10 C11 123.19(19) yes . . .
C10 C11 C12 115.97(18) yes . . .
C10 C11 C40 118.13(18) yes . . .
C12 C11 C40 125.71(18) yes . . .
C7 C12 C11 120.85(19) yes . . .
C7 C12 C13 107.52(18) yes . . .
C11 C12 C13 131.60(18) yes . . .
C1 C13 C12 106.35(18) yes . . .
C1 C13 C14 125.0(2) yes . . .
C12 C13 C14 127.0(2) yes . . .
C13 C14 C15 122.3(2) yes . . .
C13 C14 C17 124.3(2) yes . . .
C15 C14 C17 112.6(2) yes . . .
N16 C15 C14 177.3(3) yes . . .
N18 C17 C14 172.9(3) yes . . .
C9 C19 C20 119.99(19) yes . . .
C9 C19 C25 120.93(17) yes . . .
C20 C19 C25 118.90(19) yes . . .
C19 C20 C21 124.0(2) yes . . .
C19 C20 C23 121.9(2) yes . . .
C21 C20 C23 114.08(19) yes . . .
N22 C21 C20 177.4(3) yes . . .
N24 C23 C20 177.5(2) yes . . .
C19 C25 C26 117.62(18) yes . . .
C19 C25 C31 116.97(17) yes . . .
C26 C25 C31 125.38(19) yes . . .
C25 C26 C27 121.9(2) yes . . .
C25 C26 C29 124.53(19) yes . . .
C27 C26 C29 113.53(18) yes . . .
N28 C27 C26 177.8(3) yes . . .
N30 C29 C26 175.2(2) yes . . .
C25 C31 C32 120.24(18) yes . . .
C25 C31 C36 123.04(18) yes . . .
C32 C31 C36 116.73(18) yes . . .
C31 C32 C33 121.58(19) yes . . .
C32 C33 C34 121.5(2) yes . . .
N37 C34 C33 121.7(2) yes . . .
N37 C34 C35 121.4(2) yes . . .
C33 C34 C35 117.0(2) yes . . .
C34 C35 C36 121.2(2) yes . . .
C31 C36 C35 122.02(19) yes . . .
C11 C40 C41 120.67(17) yes . . .
C11 C40 C45 121.25(17) yes . . .
C41 C40 C45 118.00(18) yes . . .
C40 C41 C42 120.92(17) yes . . .
C41 C42 C43 121.47(18) yes . . .
C42 C43 C44 117.08(18) yes . . .
C42 C43 C46 122.90(17) yes . . .
C44 C43 C46 120.02(16) yes . . .
C43 C44 C45 121.79(17) yes . . .
C40 C45 C44 120.72(18) yes . . .
C43 C46 C47 112.69(18) yes . . .
C43 C46 C48 109.73(18) yes . . .
C43 C46 C49 108.85(19) yes . . .
C47 C46 C48 107.7(2) yes . . .
C47 C46 C49 109.4(2) yes . . .
C48 C46 C49 108.4(2) yes . . .
C8 C50 C51 120.75(18) yes . . .
C8 C50 C55 121.48(18) yes . . .
C51 C50 C55 117.77(19) yes . . .
C50 C51 C52 121.31(19) yes . . .
C51 C52 C53 121.5(2) yes . . .
C52 C53 C54 116.6(2) yes . . .
C52 C53 C56 122.8(2) yes . . .
C54 C53 C56 120.6(2) yes . . .
C53 C54 C55 122.0(2) yes . . .
C50 C55 C54 120.7(2) yes . . .
C53 C56 C57 109.7(3) yes . . .
C53 C56 C58 107.7(3) yes . . .
C53 C56 C59 112.0(3) yes . . .
C57 C56 C58 108.9(3) yes . . .
C57 C56 C59 111.1(4) yes . . .
C58 C56 C59 107.4(3) yes . . .
C1 C2 H2 120.847 no . . .
C3 C2 H2 120.862 no . . .
C2 C3 H3 119.329 no . . .
C4 C3 H3 119.351 no . . .
C3 C4 H4 119.378 no . . .
C5 C4 H4 119.384 no . . .
C4 C5 H5 120.665 no . . .
C6 C5 H5 120.646 no . . .
C9 C10 H10 118.404 no . . .
C11 C10 H10 118.406 no . . .
C31 C32 H32 119.210 no . . .
C33 C32 H32 119.210 no . . .
C32 C33 H33 119.231 no . . .
C34 C33 H33 119.247 no . . .
C34 C35 H35 119.407 no . . .
C36 C35 H35 119.428 no . . .
C31 C36 H36 118.992 no . . .
C35 C36 H36 118.991 no . . .
N37 C38 H38A 109.473 no . . .
N37 C38 H38B 109.474 no . . .
N37 C38 H38C 109.471 no . . .
H38A C38 H38B 109.473 no . . .
H38A C38 H38C 109.465 no . . .
H38B C38 H38C 109.472 no . . .
N37 C39 H39A 109.466 no . . .
N37 C39 H39B 109.474 no . . .
N37 C39 H39C 109.474 no . . .
H39A C39 H39B 109.466 no . . .
H39A C39 H39C 109.469 no . . .
H39B C39 H39C 109.478 no . . .
C40 C41 H41 119.545 no . . .
C42 C41 H41 119.532 no . . .
C41 C42 H42 119.259 no . . .
C43 C42 H42 119.269 no . . .
C43 C44 H44 119.112 no . . .
C45 C44 H44 119.102 no . . .
C40 C45 H45 119.636 no . . .
C44 C45 H45 119.643 no . . .
C46 C47 H47A 109.470 no . . .
C46 C47 H47B 109.470 no . . .
C46 C47 H47C 109.468 no . . .
H47A C47 H47B 109.474 no . . .
H47A C47 H47C 109.468 no . . .
H47B C47 H47C 109.478 no . . .
C46 C48 H48A 109.464 no . . .
C46 C48 H48B 109.476 no . . .
C46 C48 H48C 109.463 no . . .
H48A C48 H48B 109.473 no . . .
H48A C48 H48C 109.482 no . . .
H48B C48 H48C 109.469 no . . .
C46 C49 H49A 109.461 no . . .
C46 C49 H49B 109.465 no . . .
C46 C49 H49C 109.461 no . . .
H49A C49 H49B 109.485 no . . .
H49A C49 H49C 109.474 no . . .
H49B C49 H49C 109.482 no . . .
C50 C51 H51 119.345 no . . .
C52 C51 H51 119.349 no . . .
C51 C52 H52 119.249 no . . .
C53 C52 H52 119.265 no . . .
C53 C54 H54 118.992 no . . .
C55 C54 H54 118.981 no . . .
C50 C55 H55 119.659 no . . .
C54 C55 H55 119.662 no . . .
C56 C57 H57A 109.476 no . . .
C56 C57 H57B 109.475 no . . .
C56 C57 H57C 109.478 no . . .
H57A C57 H57B 109.469 no . . .
H57A C57 H57C 109.465 no . . .
H57B C57 H57C 109.464 no . . .
C56 C58 H58A 109.476 no . . .
C56 C58 H58B 109.474 no . . .
C56 C58 H58C 109.465 no . . .
H58A C58 H58B 109.474 no . . .
H58A C58 H58C 109.466 no . . .
H58B C58 H58C 109.472 no . . .
C56 C59 H59A 109.472 no . . .
C56 C59 H59B 109.472 no . . .
C56 C59 H59C 109.469 no . . .
H59A C59 H59B 109.477 no . . .
H59A C59 H59C 109.465 no . . .
H59B C59 H59C 109.473 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C38 N37 C34 C33 -1.3(4) no . . . .
C38 N37 C34 C35 177.9(2) no . . . .
C39 N37 C34 C33 -176.6(3) no . . . .
C39 N37 C34 C35 2.5(4) no . . . .
C2 C1 C6 C5 -2.6(3) no . . . .
C2 C1 C6 C7 176.79(19) no . . . .
C6 C1 C2 C3 1.8(3) no . . . .
C2 C1 C13 C12 -172.0(2) no . . . .
C2 C1 C13 C14 21.8(4) no . . . .
C13 C1 C2 C3 -173.9(2) no . . . .
C6 C1 C13 C12 11.9(2) no . . . .
C6 C1 C13 C14 -154.27(18) no . . . .
C13 C1 C6 C5 174.00(16) no . . . .
C13 C1 C6 C7 -6.6(2) no . . . .
C1 C2 C3 C4 0.2(4) no . . . .
C2 C3 C4 C5 -1.4(4) no . . . .
C3 C4 C5 C6 0.6(4) no . . . .
C4 C5 C6 C1 1.4(3) no . . . .
C4 C5 C6 C7 -177.8(2) no . . . .
C1 C6 C7 C8 179.38(17) no . . . .
C1 C6 C7 C12 -1.4(2) no . . . .
C5 C6 C7 C8 -1.3(4) no . . . .
C5 C6 C7 C12 177.9(2) no . . . .
C6 C7 C8 C9 177.47(17) no . . . .
C6 C7 C8 C50 -3.3(3) no . . . .
C6 C7 C12 C11 -169.40(15) no . . . .
C6 C7 C12 C13 8.8(2) no . . . .
C8 C7 C12 C11 9.9(3) no . . . .
C8 C7 C12 C13 -171.93(16) no . . . .
C12 C7 C8 C9 -1.6(3) no . . . .
C12 C7 C8 C50 177.57(16) no . . . .
C7 C8 C9 C10 -6.2(3) no . . . .
C7 C8 C9 C19 175.17(15) no . . . .
C7 C8 C50 C51 86.5(2) no . . . .
C7 C8 C50 C55 -93.4(2) no . . . .
C9 C8 C50 C51 -94.4(2) no . . . .
C9 C8 C50 C55 85.7(3) no . . . .
C50 C8 C9 C10 174.59(15) no . . . .
C50 C8 C9 C19 -4.0(3) no . . . .
C8 C9 C10 C11 6.3(3) no . . . .
C8 C9 C19 C20 -137.16(19) no . . . .
C8 C9 C19 C25 47.8(3) no . . . .
C10 C9 C19 C20 44.2(3) no . . . .
C10 C9 C19 C25 -130.89(19) no . . . .
C19 C9 C10 C11 -174.98(16) no . . . .
C9 C10 C11 C12 1.7(3) no . . . .
C9 C10 C11 C40 -173.62(16) no . . . .
C10 C11 C12 C7 -9.6(3) no . . . .
C10 C11 C12 C13 172.70(17) no . . . .
C10 C11 C40 C41 -43.6(3) no . . . .
C10 C11 C40 C45 133.15(19) no . . . .
C12 C11 C40 C41 141.53(19) no . . . .
C12 C11 C40 C45 -41.7(3) no . . . .
C40 C11 C12 C7 165.36(16) no . . . .
C40 C11 C12 C13 -12.3(3) no . . . .
C7 C12 C13 C1 -12.7(2) no . . . .
C7 C12 C13 C14 153.11(17) no . . . .
C11 C12 C13 C1 165.25(19) no . . . .
C11 C12 C13 C14 -29.0(3) no . . . .
C1 C13 C14 C15 -11.4(3) no . . . .
C1 C13 C14 C17 158.06(19) no . . . .
C12 C13 C14 C15 -174.73(18) no . . . .
C12 C13 C14 C17 -5.2(4) no . . . .
C9 C19 C20 C21 7.5(3) no . . . .
C9 C19 C20 C23 -170.92(17) no . . . .
C9 C19 C25 C26 -123.64(19) no . . . .
C9 C19 C25 C31 58.4(3) no . . . .
C20 C19 C25 C26 61.3(3) no . . . .
C20 C19 C25 C31 -116.7(2) no . . . .
C25 C19 C20 C21 -177.31(17) no . . . .
C25 C19 C20 C23 4.2(3) no . . . .
C19 C25 C26 C27 5.9(3) no . . . .
C19 C25 C26 C29 -170.65(17) no . . . .
C19 C25 C31 C32 27.0(3) no . . . .
C19 C25 C31 C36 -152.39(17) no . . . .
C26 C25 C31 C32 -150.78(19) no . . . .
C26 C25 C31 C36 29.8(3) no . . . .
C31 C25 C26 C27 -176.35(18) no . . . .
C31 C25 C26 C29 7.1(3) no . . . .
C25 C31 C32 C33 178.93(17) no . . . .
C25 C31 C36 C35 179.99(17) no . . . .
C32 C31 C36 C35 0.6(3) no . . . .
C36 C31 C32 C33 -1.6(3) no . . . .
C31 C32 C33 C34 0.9(3) no . . . .
C32 C33 C34 N37 180.0(2) no . . . .
C32 C33 C34 C35 0.8(3) no . . . .
N37 C34 C35 C36 179.0(2) no . . . .
C33 C34 C35 C36 -1.9(3) no . . . .
C34 C35 C36 C31 1.2(3) no . . . .
C11 C40 C41 C42 178.42(17) no . . . .
C11 C40 C45 C44 -177.70(17) no . . . .
C41 C40 C45 C44 -0.9(3) no . . . .
C45 C40 C41 C42 1.6(3) no . . . .
C40 C41 C42 C43 -1.0(3) no . . . .
C41 C42 C43 C44 -0.3(3) no . . . .
C41 C42 C43 C46 179.73(18) no . . . .
C42 C43 C44 C45 1.0(3) no . . . .
C42 C43 C46 C47 2.0(3) no . . . .
C42 C43 C46 C48 122.0(2) no . . . .
C42 C43 C46 C49 -119.5(2) no . . . .
C44 C43 C46 C47 -177.97(17) no . . . .
C44 C43 C46 C48 -58.0(2) no . . . .
C44 C43 C46 C49 60.5(2) no . . . .
C46 C43 C44 C45 -179.03(17) no . . . .
C43 C44 C45 C40 -0.4(3) no . . . .
C8 C50 C51 C52 177.46(18) no . . . .
C8 C50 C55 C54 -177.60(18) no . . . .
C51 C50 C55 C54 2.5(3) no . . . .
C55 C50 C51 C52 -2.6(3) no . . . .
C50 C51 C52 C53 0.3(4) no . . . .
C51 C52 C53 C54 2.1(4) no . . . .
C51 C52 C53 C56 -176.7(2) no . . . .
C52 C53 C54 C55 -2.3(4) no . . . .
C52 C53 C56 C57 122.9(3) no . . . .
C52 C53 C56 C58 -118.8(3) no . . . .
C52 C53 C56 C59 -0.9(5) no . . . .
C54 C53 C56 C57 -55.9(4) no . . . .
C54 C53 C56 C58 62.4(3) no . . . .
C54 C53 C56 C59 -179.7(3) no . . . .
C56 C53 C54 C55 176.6(3) no . . . .
C53 C54 C55 C50 -0.0(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N16 C2 3.385(4) no . .
N16 C13 3.524(3) no . .
N16 C17 3.380(4) no . .
N18 C13 3.555(3) no . .
N18 C15 3.361(4) no . .
N18 C40 3.169(4) no . .
N18 C41 3.253(4) no . .
N18 C45 3.507(4) no . .
N22 C10 3.339(3) no . .
N22 C19 3.539(3) no . .
N22 C23 3.409(4) no . .
N24 C19 3.506(3) no . .
N24 C21 3.415(3) no . .
N24 C25 3.583(3) no . .
N24 C26 3.503(3) no . .
N24 C27 3.488(3) no . .
N28 C19 3.559(3) no . .
N28 C20 3.474(3) no . .
N28 C23 3.438(3) no . .
N28 C25 3.516(3) no . .
N28 C29 3.404(3) no . .
N28 C54 3.572(3) no . .
N28 C55 3.443(3) no . .
N30 C25 3.564(3) no . .
N30 C27 3.374(3) no . .
N30 C36 3.481(3) no . .
C1 C4 2.756(3) no . .
C1 C15 2.988(3) no . .
C2 C5 2.808(3) no . .
C2 C14 3.196(3) no . .
C2 C15 3.015(4) no . .
C3 C6 2.763(4) no . .
C5 C8 3.294(3) no . .
C5 C50 3.176(3) no . .
C5 C51 3.441(4) no . .
C6 C50 3.124(3) no . .
C7 C10 2.745(3) no . .
C7 C51 3.353(3) no . .
C7 C55 3.416(3) no . .
C8 C11 2.877(3) no . .
C8 C25 3.174(3) no . .
C9 C12 2.771(3) no . .
C9 C21 2.908(3) no . .
C9 C31 3.167(3) no . .
C9 C32 3.295(3) no . .
C9 C51 3.433(3) no . .
C9 C55 3.382(3) no . .
C10 C20 2.936(3) no . .
C10 C21 2.869(3) no . .
C10 C41 2.987(3) no . .
C11 C14 3.271(3) no . .
C11 C17 3.225(3) no . .
C12 C17 3.063(3) no . .
C12 C45 3.133(3) no . .
C13 C40 3.255(3) no . .
C13 C45 3.352(3) no . .
C14 C40 3.385(3) no . .
C14 C45 3.317(3) no . .
C17 C40 2.932(4) no . .
C17 C41 3.499(4) no . .
C17 C45 3.097(4) no . .
C19 C27 2.830(3) no . .
C19 C32 2.896(3) no . .
C19 C50 3.000(3) no . .
C19 C55 3.549(3) no . .
C20 C26 3.043(3) no . .
C20 C27 3.025(3) no . .
C20 C31 3.507(3) no . .
C23 C25 2.840(3) no . .
C23 C26 3.022(3) no . .
C23 C27 3.005(3) no . .
C25 C50 3.023(3) no . .
C25 C51 3.216(3) no . .
C26 C36 3.067(3) no . .
C26 C50 3.379(3) no . .
C26 C51 3.541(3) no . .
C26 C55 3.478(3) no . .
C27 C54 3.372(4) no . .
C27 C55 3.188(3) no . .
C29 C31 3.026(3) no . .
C29 C36 2.995(3) no . .
C31 C34 2.845(3) no . .
C31 C51 3.357(3) no . .
C32 C35 2.769(3) no . .
C33 C36 2.762(3) no . .
C33 C38 2.850(3) no . .
C35 C39 2.857(4) no . .
C36 C51 3.285(3) no . .
C40 C43 2.825(3) no . .
C41 C44 2.751(3) no . .
C42 C45 2.755(3) no . .
C42 C47 2.875(4) no . .
C42 C49 3.587(3) no . .
C44 C48 3.051(4) no . .
C44 C49 3.041(3) no . .
C50 C53 2.829(3) no . .
C51 C54 2.740(3) no . .
C52 C55 2.755(3) no . .
C52 C58 3.573(5) no . .
C52 C59 2.865(4) no . .
C54 C57 3.027(5) no . .
C54 C58 3.057(5) no . .
N16 C4 3.455(4) no . 2_547
N16 C38 3.525(5) no . 4_455
N16 C49 3.568(4) no . 2_557
N22 N30 3.594(4) no . 2_546
N24 C35 3.418(3) no . 2_546
N24 C36 3.446(3) no . 2_546
N24 C42 3.571(3) no . 2_556
N24 C47 3.522(4) no . 2_556
N28 C3 3.451(4) no . 3_567
N28 C4 3.412(4) no . 3_567
N28 C44 3.430(3) no . 4_454
N30 N22 3.594(4) no . 2_556
N30 C20 3.054(3) no . 2_556
N30 C21 3.112(4) no . 2_556
N30 C23 3.217(3) no . 2_556
C3 N28 3.451(4) no . 3_567
C4 N16 3.455(4) no . 2_557
C4 N28 3.412(4) no . 3_567
C20 N30 3.054(3) no . 2_546
C21 N30 3.112(4) no . 2_546
C23 N30 3.217(3) no . 2_546
C35 N24 3.418(3) no . 2_556
C36 N24 3.446(3) no . 2_556
C38 N16 3.525(5) no . 4_554
C42 N24 3.571(3) no . 2_546
C44 N28 3.430(3) no . 4_555
C47 N24 3.522(4) no . 2_546
C49 N16 3.568(4) no . 2_547
N16 H2 2.6373 no . .
N18 H41 3.5621 no . .
N22 H10 2.9847 no . .
N22 H41 3.1085 no . .
N28 H54 3.5028 no . .
N28 H55 3.2850 no . .
N30 H36 2.8446 no . .
N30 H57A 2.9909 no . .
N37 H33 2.6069 no . .
N37 H35 2.6088 no . .
C1 H3 3.2426 no . .
C1 H5 3.2839 no . .
C2 H4 3.2508 no . .
C3 H5 3.2581 no . .
C4 H2 3.2578 no . .
C5 H3 3.2526 no . .
C5 H51 3.5703 no . .
C6 H2 3.2941 no . .
C6 H4 3.2431 no . .
C7 H5 2.8727 no . .
C7 H51 3.3352 no . .
C7 H55 3.4464 no . .
C8 H5 3.1342 no . .
C8 H10 3.2824 no . .
C8 H51 2.6559 no . .
C8 H55 2.6789 no . .
C9 H32 2.9377 no . .
C9 H51 3.4784 no . .
C9 H55 3.3958 no . .
C10 H32 3.0030 no . .
C10 H41 2.7708 no . .
C11 H41 2.6506 no . .
C11 H45 2.6701 no . .
C12 H10 3.2303 no . .
C12 H45 2.9076 no . .
C13 H2 2.8623 no . .
C13 H45 2.9284 no . .
C14 H2 3.0609 no . .
C14 H45 3.0709 no . .
C15 H2 2.4985 no . .
C17 H45 3.2704 no . .
C19 H10 2.5635 no . .
C19 H32 2.5670 no . .
C20 H10 2.6958 no . .
C20 H32 3.1292 no . .
C21 H10 2.5333 no . .
C21 H41 3.5117 no . .
C25 H32 2.6351 no . .
C25 H36 2.6835 no . .
C25 H51 3.3804 no . .
C26 H36 2.8243 no . .
C27 H54 3.5880 no . .
C27 H55 3.2985 no . .
C29 H36 2.4791 no . .
C29 H57A 3.1416 no . .
C31 H33 3.2769 no . .
C31 H35 3.2771 no . .
C31 H51 3.1312 no . .
C32 H10 3.4874 no . .
C32 H36 3.2611 no . .
C33 H35 3.2700 no . .
C33 H38B 2.7208 no . .
C33 H38C 2.8829 no . .
C34 H32 3.2755 no . .
C34 H36 3.2736 no . .
C34 H38A 3.2372 no . .
C34 H38B 2.6620 no . .
C34 H38C 2.7352 no . .
C34 H39A 2.7141 no . .
C34 H39B 2.6886 no . .
C34 H39C 3.2383 no . .
C35 H33 3.2701 no . .
C35 H39A 2.8493 no . .
C35 H39B 2.7674 no . .
C36 H32 3.2619 no . .
C36 H51 2.9625 no . .
C36 H52 3.5742 no . .
C38 H33 2.5165 no . .
C38 H39A 3.0530 no . .
C38 H39B 3.1301 no . .
C38 H39C 2.4481 no . .
C39 H35 2.5276 no . .
C39 H38A 2.4559 no . .
C39 H38B 3.1499 no . .
C39 H38C 3.0275 no . .
C40 H10 2.5924 no . .
C40 H42 3.2628 no . .
C40 H44 3.2610 no . .
C41 H10 2.7010 no . .
C41 H45 3.2468 no . .
C42 H44 3.2384 no . .
C42 H47A 2.8385 no . .
C42 H47C 2.7166 no . .
C42 H48C 3.5704 no . .
C42 H49B 3.5086 no . .
C43 H41 3.2730 no . .
C43 H45 3.2732 no . .
C43 H47A 2.7591 no . .
C43 H47B 3.3602 no . .
C43 H47C 2.6772 no . .
C43 H48A 3.3675 no . .
C43 H48B 2.6995 no . .
C43 H48C 2.7197 no . .
C43 H49A 3.3396 no . .
C43 H49B 2.6914 no . .
C43 H49C 2.6514 no . .
C44 H42 3.2397 no . .
C44 H48B 2.7457 no . .
C44 H48C 3.3154 no . .
C44 H49B 3.3281 no . .
C44 H49C 2.7160 no . .
C45 H41 3.2470 no . .
C46 H42 2.7282 no . .
C46 H44 2.6703 no . .
C47 H42 2.5040 no . .
C47 H48A 2.6363 no . .
C47 H48B 3.3121 no . .
C47 H48C 2.6605 no . .
C47 H49A 2.6531 no . .
C47 H49B 2.6663 no . .
C47 H49C 3.3151 no . .
C48 H44 2.8634 no . .
C48 H47A 3.3198 no . .
C48 H47B 2.5831 no . .
C48 H47C 2.6893 no . .
C48 H49A 2.6600 no . .
C48 H49B 3.3518 no . .
C48 H49C 2.6902 no . .
C49 H44 2.8876 no . .
C49 H47A 2.6196 no . .
C49 H47B 2.6865 no . .
C49 H47C 3.3198 no . .
C49 H48A 2.6800 no . .
C49 H48B 2.6822 no . .
C49 H48C 3.3473 no . .
C50 H5 2.5993 no . .
C50 H52 3.2637 no . .
C50 H54 3.2552 no . .
C51 H5 2.7338 no . .
C51 H36 3.0299 no . .
C51 H55 3.2396 no . .
C52 H5 3.2966 no . .
C52 H36 3.0301 no . .
C52 H54 3.2338 no . .
C52 H57A 3.5425 no . .
C52 H58B 3.4774 no . .
C52 H59B 2.7734 no . .
C52 H59C 2.7596 no . .
C53 H51 3.2672 no . .
C53 H55 3.2801 no . .
C53 H57A 2.6858 no . .
C53 H57B 3.3423 no . .
C53 H57C 2.6682 no . .
C53 H58A 3.3390 no . .
C53 H58B 2.6731 no . .
C53 H58C 2.6548 no . .
C53 H59A 3.3711 no . .
C53 H59B 2.7309 no . .
C53 H59C 2.7171 no . .
C54 H5 3.5217 no . .
C54 H52 3.2372 no . .
C54 H57A 3.2740 no . .
C54 H57C 2.7148 no . .
C54 H58B 3.3292 no . .
C54 H58C 2.7404 no . .
C55 H5 3.0131 no . .
C55 H51 3.2382 no . .
C56 H52 2.7239 no . .
C56 H54 2.6869 no . .
C57 H54 2.8631 no . .
C57 H58A 2.6738 no . .
C57 H58B 3.3350 no . .
C57 H58C 2.6746 no . .
C57 H59A 2.6779 no . .
C57 H59B 2.7081 no . .
C57 H59C 3.3417 no . .
C58 H54 2.8931 no . .
C58 H57A 3.3407 no . .
C58 H57B 2.6767 no . .
C58 H57C 2.6576 no . .
C58 H59A 2.6509 no . .
C58 H59B 3.3265 no . .
C58 H59C 2.6348 no . .
C59 H52 2.4843 no . .
C59 H57A 2.7154 no . .
C59 H57B 2.6689 no . .
C59 H57C 3.3422 no . .
C59 H58A 2.6523 no . .
C59 H58B 2.6460 no . .
C59 H58C 3.3217 no . .
H2 H3 2.3372 no . .
H3 H4 2.3008 no . .
H4 H5 2.3379 no . .
H5 H51 3.0306 no . .
H5 H55 3.4533 no . .
H10 H32 2.6857 no . .
H10 H41 2.3478 no . .
H32 H33 2.2972 no . .
H33 H38A 3.4869 no . .
H33 H38B 2.2188 no . .
H33 H38C 2.4299 no . .
H35 H36 2.2935 no . .
H35 H39A 2.3925 no . .
H35 H39B 2.2780 no . .
H35 H39C 3.5017 no . .
H36 H51 2.9184 no . .
H36 H52 2.9142 no . .
H38A H39A 3.1100 no . .
H38A H39B 3.1415 no . .
H38A H39C 2.0559 no . .
H38B H39C 3.1821 no . .
H38C H39A 3.3694 no . .
H38C H39C 3.0483 no . .
H41 H42 2.3174 no . .
H42 H47A 2.3375 no . .
H42 H47B 3.4686 no . .
H42 H47C 2.2125 no . .
H44 H45 2.3100 no . .
H44 H48B 2.2949 no . .
H44 H48C 3.2992 no . .
H44 H49B 3.3593 no . .
H44 H49C 2.3117 no . .
H47A H48A 3.5130 no . .
H47A H48C 3.5808 no . .
H47A H49A 2.8820 no . .
H47A H49B 2.4414 no . .
H47A H49C 3.5237 no . .
H47B H48A 2.3774 no . .
H47B H48B 3.4852 no . .
H47B H48C 2.8620 no . .
H47B H49A 2.4990 no . .
H47B H49B 3.0007 no . .
H47B H49C 3.5674 no . .
H47C H48A 2.9810 no . .
H47C H48B 3.5778 no . .
H47C H48C 2.5170 no . .
H47C H49A 3.5654 no . .
H47C H49B 3.5433 no . .
H48A H49A 2.4699 no . .
H48A H49B 3.5709 no . .
H48A H49C 2.9780 no . .
H48B H49A 2.9368 no . .
H48B H49B 3.5868 no . .
H48B H49C 2.5047 no . .
H48C H49A 3.5582 no . .
H48C H49C 3.5821 no . .
H51 H52 2.3135 no . .
H52 H58B 3.5995 no . .
H52 H59A 3.4501 no . .
H52 H59B 2.2754 no . .
H52 H59C 2.2356 no . .
H54 H55 2.3077 no . .
H54 H57A 3.2882 no . .
H54 H57C 2.2862 no . .
H54 H58B 3.3440 no . .
H54 H58C 2.3200 no . .
H57A H58A 3.5758 no . .
H57A H58C 3.5674 no . .
H57A H59A 2.9938 no . .
H57A H59B 2.5575 no . .
H57B H58A 2.4915 no . .
H57B H58B 3.5680 no . .
H57B H58C 2.9674 no . .
H57B H59A 2.4749 no . .
H57B H59B 2.9695 no . .
H57B H59C 3.5575 no . .
H57C H58A 2.9380 no . .
H57C H58B 3.5540 no . .
H57C H58C 2.4719 no . .
H57C H59A 3.5605 no . .
H58A H59A 2.4599 no . .
H58A H59B 3.5559 no . .
H58A H59C 2.9173 no . .
H58B H59A 2.9316 no . .
H58B H59B 3.5435 no . .
H58B H59C 2.4358 no . .
H58C H59A 3.5482 no . .
H58C H59C 3.5329 no . .
N16 H4 3.4222 no . 2_547
N16 H38A 3.5279 no . 4_455
N16 H38B 2.6918 no . 4_455
N16 H49A 3.3087 no . 2_557
N16 H49B 3.0220 no . 2_557
N16 H57B 3.2167 no . 3_567
N16 H57C 3.4615 no . 3_567
N18 H3 3.4852 no . 2_547
N18 H58A 3.2206 no . 3_567
N18 H59C 3.3090 no . 1_545
N22 H59A 3.1761 no . 1_545
N24 H35 2.7708 no . 2_546
N24 H36 2.8202 no . 2_546
N24 H42 2.7004 no . 2_556
N24 H47A 3.4302 no . 2_556
N24 H47C 2.7540 no . 2_556
N24 H52 3.5973 no . 2_546
N24 H59B 3.0110 no . 2_546
N28 H3 3.2118 no . 3_567
N28 H4 3.1247 no . 3_567
N28 H44 2.4919 no . 4_454
N28 H48B 3.1513 no . 4_454
N28 H49C 3.0579 no . 4_454
N30 H10 2.7274 no . 2_556
N30 H32 2.8167 no . 2_556
N30 H48A 3.1719 no . 4_454
N30 H48B 3.4010 no . 4_454
C1 H54 3.2962 no . 3_567
C1 H57C 3.4601 no . 3_567
C1 H58C 3.2731 no . 3_567
C2 H49B 3.3135 no . 2_557
C2 H49C 3.2065 no . 2_557
C2 H54 3.5492 no . 3_567
C2 H57C 3.2671 no . 3_567
C3 H44 3.4729 no . 2_557
C3 H49B 3.5610 no . 2_557
C3 H49C 3.0040 no . 2_557
C3 H54 3.5113 no . 3_567
C4 H54 3.2462 no . 3_567
C4 H55 3.5241 no . 3_567
C5 H38A 3.5382 no . 3_667
C5 H54 3.0140 no . 3_567
C5 H55 3.3616 no . 3_567
C6 H38A 3.2731 no . 3_667
C6 H39C 3.5958 no . 3_667
C6 H54 3.0460 no . 3_567
C6 H58C 3.4239 no . 3_567
C7 H38A 3.2269 no . 3_667
C7 H39C 3.0708 no . 3_667
C7 H58C 3.4217 no . 3_567
C8 H38A 3.4486 no . 3_667
C8 H39C 3.5617 no . 3_667
C10 H39C 3.4760 no . 3_667
C11 H39C 3.0236 no . 3_667
C12 H39C 2.8736 no . 3_667
C12 H58C 3.3028 no . 3_567
C13 H39C 3.4939 no . 3_667
C13 H58C 3.0136 no . 3_567
C14 H3 3.5660 no . 2_547
C14 H58A 3.2699 no . 3_567
C14 H58C 3.1633 no . 3_567
C15 H4 3.4492 no . 2_547
C15 H57B 3.2622 no . 3_567
C15 H57C 3.3219 no . 3_567
C17 H3 3.2486 no . 2_547
C17 H58A 3.0415 no . 3_567
C17 H58C 3.4784 no . 3_567
C23 H35 3.1153 no . 2_546
C23 H36 3.0373 no . 2_546
C27 H44 3.3129 no . 4_454
C27 H48B 3.1989 no . 4_454
C27 H49C 3.5796 no . 4_454
C29 H48B 3.3703 no . 4_454
C33 H47B 3.3834 no . 3_657
C33 H49A 3.3795 no . 3_657
C34 H38C 3.4845 no . 3_667
C35 H38C 3.3652 no . 3_667
C35 H47B 3.4016 no . 1_565
C35 H47C 3.4621 no . 1_565
C38 H47B 3.3347 no . 3_657
C38 H49A 3.5987 no . 3_657
C38 H51 2.9444 no . 3_667
C39 H45 2.9850 no . 3_667
C39 H47B 3.3541 no . 1_565
C40 H39C 3.5679 no . 3_667
C40 H48C 3.3118 no . 3_657
C41 H48C 3.1980 no . 3_657
C41 H59C 3.3926 no . 1_545
C42 H48C 3.0224 no . 3_657
C42 H59C 3.3024 no . 1_545
C43 H48C 2.9434 no . 3_657
C44 H3 2.9083 no . 2_547
C44 H48C 3.0099 no . 3_657
C45 H3 3.3332 no . 2_547
C45 H39A 3.5729 no . 3_667
C45 H39B 3.2942 no . 3_667
C45 H39C 3.3709 no . 3_667
C45 H48C 3.1996 no . 3_657
C47 H33 3.4452 no . 3_657
C47 H35 3.0641 no . 1_545
C47 H38C 3.1954 no . 3_657
C47 H39A 3.1184 no . 1_545
C48 H48C 3.5202 no . 3_657
C49 H2 3.1933 no . 2_547
C49 H3 3.2430 no . 2_547
C49 H33 3.3846 no . 3_657
C49 H38B 3.5145 no . 3_657
C49 H57C 3.4551 no . 4_555
C51 H38A 3.2281 no . 3_667
C51 H38C 3.5796 no . 3_667
C52 H47A 3.5308 no . 1_565
C57 H49A 3.3268 no . 4_454
C59 H41 3.3432 no . 1_565
C59 H42 3.3563 no . 1_565
H2 C49 3.1933 no . 2_557
H2 H49A 3.5856 no . 2_557
H2 H49B 2.6302 no . 2_557
H2 H49C 2.9460 no . 2_557
H2 H57C 3.3457 no . 3_567
H3 N18 3.4852 no . 2_557
H3 N28 3.2118 no . 3_567
H3 C14 3.5660 no . 2_557
H3 C17 3.2486 no . 2_557
H3 C44 2.9083 no . 2_557
H3 C45 3.3332 no . 2_557
H3 C49 3.2430 no . 2_557
H3 H44 2.6524 no . 2_557
H3 H45 3.3869 no . 2_557
H3 H49B 3.1121 no . 2_557
H3 H49C 2.5449 no . 2_557
H4 N16 3.4222 no . 2_557
H4 N28 3.1247 no . 3_567
H4 C15 3.4492 no . 2_557
H4 H55 3.4368 no . 3_567
H5 H54 3.3858 no . 3_567
H5 H55 3.1676 no . 3_567
H10 N30 2.7274 no . 2_546
H10 H48A 3.2112 no . 3_657
H32 N30 2.8167 no . 2_546
H32 H48A 3.0935 no . 3_657
H32 H57A 3.5277 no . 2_546
H33 C47 3.4452 no . 3_657
H33 C49 3.3846 no . 3_657
H33 H39A 3.3752 no . 3_667
H33 H47B 2.5893 no . 3_657
H33 H48A 3.0432 no . 3_657
H33 H49A 2.4838 no . 3_657
H35 N24 2.7708 no . 2_556
H35 C23 3.1153 no . 2_556
H35 C47 3.0641 no . 1_565
H35 H38C 3.5538 no . 3_667
H35 H47A 3.1713 no . 1_565
H35 H47B 2.8708 no . 1_565
H35 H47C 2.6533 no . 1_565
H36 N24 2.8202 no . 2_556
H36 C23 3.0373 no . 2_556
H38A N16 3.5279 no . 4_554
H38A C5 3.5382 no . 3_667
H38A C6 3.2731 no . 3_667
H38A C7 3.2269 no . 3_667
H38A C8 3.4486 no . 3_667
H38A C51 3.2281 no . 3_667
H38A H51 2.4176 no . 3_667
H38B N16 2.6918 no . 4_554
H38B C49 3.5145 no . 3_657
H38B H47A 3.5301 no . 3_657
H38B H47B 3.2567 no . 3_657
H38B H49A 2.8514 no . 3_657
H38B H49B 3.3241 no . 3_657
H38B H51 3.4454 no . 3_667
H38C C34 3.4845 no . 3_667
H38C C35 3.3652 no . 3_667
H38C C47 3.1954 no . 3_657
H38C C51 3.5796 no . 3_667
H38C H35 3.5538 no . 3_667
H38C H47A 2.9420 no . 3_657
H38C H47B 2.5698 no . 3_657
H38C H49A 3.4743 no . 3_657
H38C H51 2.6358 no . 3_667
H39A C45 3.5729 no . 3_667
H39A C47 3.1184 no . 1_565
H39A H33 3.3752 no . 3_667
H39A H45 3.1743 no . 3_667
H39A H47B 2.4177 no . 1_565
H39A H47C 2.9632 no . 1_565
H39A H48A 3.3471 no . 1_565
H39B C45 3.2942 no . 3_667
H39B H45 2.5543 no . 3_667
H39B H47C 3.5802 no . 1_565
H39C C6 3.5958 no . 3_667
H39C C7 3.0708 no . 3_667
H39C C8 3.5617 no . 3_667
H39C C10 3.4760 no . 3_667
H39C C11 3.0236 no . 3_667
H39C C12 2.8736 no . 3_667
H39C C13 3.4939 no . 3_667
H39C C40 3.5679 no . 3_667
H39C C45 3.3709 no . 3_667
H39C H45 2.7574 no . 3_667
H41 C59 3.3432 no . 1_545
H41 H59A 3.0327 no . 1_545
H41 H59B 3.3238 no . 1_545
H41 H59C 3.1176 no . 1_545
H42 N24 2.7004 no . 2_546
H42 C59 3.3563 no . 1_545
H42 H48C 3.5068 no . 3_657
H42 H52 3.2376 no . 1_545
H42 H59B 2.9642 no . 1_545
H42 H59C 2.9366 no . 1_545
H44 N28 2.4919 no . 4_555
H44 C3 3.4729 no . 2_547
H44 C27 3.3129 no . 4_555
H44 H3 2.6524 no . 2_547
H44 H48C 3.4802 no . 3_657
H45 C39 2.9850 no . 3_667
H45 H3 3.3869 no . 2_547
H45 H39A 3.1743 no . 3_667
H45 H39B 2.5543 no . 3_667
H45 H39C 2.7574 no . 3_667
H47A N24 3.4302 no . 2_546
H47A C52 3.5308 no . 1_545
H47A H35 3.1713 no . 1_545
H47A H38B 3.5301 no . 3_657
H47A H38C 2.9420 no . 3_657
H47A H51 3.2812 no . 1_545
H47A H52 2.7435 no . 1_545
H47B C33 3.3834 no . 3_657
H47B C35 3.4016 no . 1_545
H47B C38 3.3347 no . 3_657
H47B C39 3.3541 no . 1_545
H47B H33 2.5893 no . 3_657
H47B H35 2.8708 no . 1_545
H47B H38B 3.2567 no . 3_657
H47B H38C 2.5698 no . 3_657
H47B H39A 2.4177 no . 1_545
H47C N24 2.7540 no . 2_546
H47C C35 3.4621 no . 1_545
H47C H35 2.6533 no . 1_545
H47C H39A 2.9632 no . 1_545
H47C H39B 3.5802 no . 1_545
H48A N30 3.1719 no . 4_555
H48A H10 3.2112 no . 3_657
H48A H32 3.0935 no . 3_657
H48A H33 3.0432 no . 3_657
H48A H39A 3.3471 no . 1_545
H48B N28 3.1513 no . 4_555
H48B N30 3.4010 no . 4_555
H48B C27 3.1989 no . 4_555
H48B C29 3.3703 no . 4_555
H48B H48C 3.5545 no . 3_657
H48C C40 3.3118 no . 3_657
H48C C41 3.1980 no . 3_657
H48C C42 3.0224 no . 3_657
H48C C43 2.9434 no . 3_657
H48C C44 3.0099 no . 3_657
H48C C45 3.1996 no . 3_657
H48C C48 3.5202 no . 3_657
H48C H42 3.5068 no . 3_657
H48C H44 3.4802 no . 3_657
H48C H48B 3.5545 no . 3_657
H48C H48C 2.8858 no . 3_657
H49A N16 3.3087 no . 2_547
H49A C33 3.3795 no . 3_657
H49A C38 3.5987 no . 3_657
H49A C57 3.3268 no . 4_555
H49A H2 3.5856 no . 2_547
H49A H33 2.4838 no . 3_657
H49A H38B 2.8514 no . 3_657
H49A H38C 3.4743 no . 3_657
H49A H57A 3.0518 no . 4_555
H49A H57B 3.2673 no . 4_555
H49A H57C 3.1035 no . 4_555
H49B N16 3.0220 no . 2_547
H49B C2 3.3135 no . 2_547
H49B C3 3.5610 no . 2_547
H49B H2 2.6302 no . 2_547
H49B H3 3.1121 no . 2_547
H49B H38B 3.3241 no . 3_657
H49C N28 3.0579 no . 4_555
H49C C2 3.2065 no . 2_547
H49C C3 3.0040 no . 2_547
H49C C27 3.5796 no . 4_555
H49C H2 2.9460 no . 2_547
H49C H3 2.5449 no . 2_547
H49C H57A 3.4019 no . 4_555
H49C H57C 3.0108 no . 4_555
H51 C38 2.9444 no . 3_667
H51 H38A 2.4176 no . 3_667
H51 H38B 3.4454 no . 3_667
H51 H38C 2.6358 no . 3_667
H51 H47A 3.2812 no . 1_565
H52 N24 3.5973 no . 2_556
H52 H42 3.2376 no . 1_565
H52 H47A 2.7435 no . 1_565
H54 C1 3.2962 no . 3_567
H54 C2 3.5492 no . 3_567
H54 C3 3.5113 no . 3_567
H54 C4 3.2462 no . 3_567
H54 C5 3.0140 no . 3_567
H54 C6 3.0460 no . 3_567
H54 H5 3.3858 no . 3_567
H55 C4 3.5241 no . 3_567
H55 C5 3.3616 no . 3_567
H55 H4 3.4368 no . 3_567
H55 H5 3.1676 no . 3_567
H57A H32 3.5277 no . 2_556
H57A H49A 3.0518 no . 4_454
H57A H49C 3.4019 no . 4_454
H57B N16 3.2167 no . 3_567
H57B C15 3.2622 no . 3_567
H57B H49A 3.2673 no . 4_454
H57C N16 3.4615 no . 3_567
H57C C1 3.4601 no . 3_567
H57C C2 3.2671 no . 3_567
H57C C15 3.3219 no . 3_567
H57C C49 3.4551 no . 4_454
H57C H2 3.3457 no . 3_567
H57C H49A 3.1035 no . 4_454
H57C H49C 3.0108 no . 4_454
H58A N18 3.2206 no . 3_567
H58A C14 3.2699 no . 3_567
H58A C17 3.0415 no . 3_567
H58C C1 3.2731 no . 3_567
H58C C6 3.4239 no . 3_567
H58C C7 3.4217 no . 3_567
H58C C12 3.3028 no . 3_567
H58C C13 3.0136 no . 3_567
H58C C14 3.1633 no . 3_567
H58C C17 3.4784 no . 3_567
H59A N22 3.1761 no . 1_565
H59A H41 3.0327 no . 1_565
H59B N24 3.0110 no . 2_556
H59B H41 3.3238 no . 1_565
H59B H42 2.9642 no . 1_565
H59C N18 3.3090 no . 1_565
H59C C41 3.3926 no . 1_565
H59C C42 3.3024 no . 1_565
H59C H41 3.1176 no . 1_565
H59C H42 2.9366 no . 1_565

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 436 110 ' '
2 0.500 0.500 0.500 436 110 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_dcv_tcbd_2_
_database_code_depnum_ccdc_archive 'CCDC 1920299'
loop_
_audit_author_name
_audit_author_address
'Shin-ichiro Kato'
;The University of Shiga Prefecture
Japan
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C53 H43 N7'
_chemical_formula_moiety         'C53 H43 N7'
_chemical_formula_weight         777.97
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.037(5)
_cell_length_b                   13.922(5)
_cell_length_c                   16.102(5)
_cell_angle_alpha                91.4728(7)
_cell_angle_beta                 111.807(8)
_cell_angle_gamma                109.604(14)
_cell_volume                     2324.9(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2363
_cell_measurement_theta_min      25.40
_cell_measurement_theta_max      68.20
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820.00
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.995

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            30788
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_theta_max         68.543
_diffrn_reflns_theta_min         6.130
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8320
_reflns_number_gt                6747
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1193
_refine_ls_wR_factor_gt          0.1143
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8320
_refine_ls_number_parameters     550
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0745P)²+0.1852P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N16 N 1.64030(13) 0.25817(10) 0.27678(9) 0.0436(3) Uani 1 2 d . . .
N18 N 1.34465(14) -0.00093(11) 0.27485(12) 0.0543(4) Uani 1 2 d . . .
N23 N 0.81022(13) -0.08073(10) -0.02602(9) 0.0438(3) Uani 1 2 d . . .
N25 N 0.46014(12) -0.03083(9) -0.11797(8) 0.0356(3) Uani 1 2 d . . .
N29 N 0.97864(14) 0.29748(11) 0.29045(9) 0.0464(3) Uani 1 2 d . . .
N31 N 0.75803(12) 0.46136(9) 0.15829(9) 0.0423(3) Uani 1 2 d . . .
N38 N 0.27738(11) 0.25512(9) -0.19854(8) 0.0372(3) Uani 1 2 d . . .
C1 C 1.35577(13) 0.33298(9) 0.17263(9) 0.0275(3) Uani 1 2 d . . .
C2 C 1.47555(13) 0.40613(10) 0.18529(10) 0.0323(3) Uani 1 2 d . . .
C3 C 1.47966(13) 0.48095(10) 0.12999(10) 0.0343(3) Uani 1 2 d . . .
C4 C 1.36847(14) 0.48256(10) 0.06280(10) 0.0328(3) Uani 1 2 d . . .
C5 C 1.24801(13) 0.40983(9) 0.04981(9) 0.0284(3) Uani 1 2 d . . .
C6 C 1.24205(12) 0.33667(9) 0.10657(9) 0.0263(3) Uani 1 2 d . . .
C7 C 1.13145(12) 0.25732(9) 0.11558(8) 0.0252(3) Uani 1 2 d . . .
C8 C 1.00052(12) 0.23246(9) 0.06706(8) 0.0249(3) Uani 1 2 d . . .
C9 C 0.91624(12) 0.15928(9) 0.09698(8) 0.0251(3) Uani 1 2 d . . .
C10 C 0.95954(13) 0.11100(9) 0.17071(9) 0.0268(3) Uani 1 2 d . . .
C11 C 1.09327(12) 0.13318(9) 0.21672(8) 0.0264(3) Uani 1 2 d . . .
C12 C 1.17760(12) 0.20496(9) 0.18651(9) 0.0260(3) Uani 1 2 d . . .
C13 C 1.31949(12) 0.24021(9) 0.21454(8) 0.0269(3) Uani 1 2 d . . .
C14 C 1.39958(13) 0.18876(10) 0.25135(9) 0.0294(3) Uani 1 2 d . . .
C15 C 1.53326(14) 0.22962(10) 0.26510(9) 0.0325(3) Uani 1 2 d . . .
C17 C 1.36217(13) 0.08386(11) 0.26694(10) 0.0358(3) Uani 1 2 d . . .
C19 C 0.86348(13) 0.04262(11) 0.20437(10) 0.0328(3) Uani 1 2 d . . .
C20 C 0.77575(12) 0.13864(9) 0.04676(8) 0.0258(3) Uani 1 2 d . . .
C21 C 0.70260(12) 0.04779(9) -0.01241(9) 0.0272(3) Uani 1 2 d . . .
C22 C 0.76352(13) -0.02313(10) -0.02049(9) 0.0310(3) Uani 1 2 d . . .
C24 C 0.56654(13) 0.00929(9) -0.06944(9) 0.0284(3) Uani 1 2 d . . .
C26 C 0.72644(12) 0.21863(9) 0.06140(9) 0.0259(3) Uani 1 2 d . . .
C27 C 0.79222(12) 0.29035(10) 0.14081(9) 0.0276(3) Uani 1 2 d . . .
C28 C 0.89597(14) 0.28903(10) 0.22208(10) 0.0326(3) Uani 1 2 d . . .
C30 C 0.76609(13) 0.38262(10) 0.14863(9) 0.0312(3) Uani 1 2 d . . .
C32 C 0.61003(12) 0.22500(9) -0.00761(9) 0.0263(3) Uani 1 2 d . . .
C33 C 0.58630(13) 0.21746(10) -0.10019(9) 0.0288(3) Uani 1 2 d . . .
C34 C 0.47782(13) 0.22747(10) -0.16295(9) 0.0306(3) Uani 1 2 d . . .
C35 C 0.38538(13) 0.24509(9) -0.13684(9) 0.0302(3) Uani 1 2 d . . .
C36 C 0.40853(13) 0.25112(9) -0.04392(9) 0.0292(3) Uani 1 2 d . . .
C37 C 0.51774(12) 0.24161(9) 0.01800(9) 0.0278(3) Uani 1 2 d . . .
C39 C 0.2597(2) 0.26175(19) -0.29126(12) 0.0648(5) Uani 1 2 d . . .
C40 C 0.18342(14) 0.27195(11) -0.16970(11) 0.0403(3) Uani 1 2 d . . .
C41 C 1.13837(12) 0.08687(10) 0.29908(9) 0.0275(3) Uani 1 2 d . . .
C42 C 1.09251(13) -0.02027(10) 0.29434(9) 0.0296(3) Uani 1 2 d . . .
C43 C 1.12857(14) -0.06344(10) 0.37123(9) 0.0324(3) Uani 1 2 d . . .
C44 C 1.21124(15) -0.00356(11) 0.45642(9) 0.0352(3) Uani 1 2 d . . .
C45 C 1.25754(15) 0.10342(11) 0.46037(10) 0.0387(3) Uani 1 2 d . . .
C46 C 1.22138(14) 0.14776(10) 0.38342(9) 0.0346(3) Uani 1 2 d . . .
C47 C 1.24811(18) -0.05681(12) 0.53887(10) 0.0474(4) Uani 1 2 d . . .
C48 C 1.1256(3) -0.12600(19) 0.54810(14) 0.0816(7) Uani 1 2 d . . .
C49 C 1.3336(2) 0.01910(15) 0.62722(11) 0.0628(5) Uani 1 2 d . . .
C50 C 1.3204(3) -0.12277(19) 0.52417(13) 0.0776(7) Uani 1 2 d . . .
C51 C 0.94573(12) 0.27167(9) -0.01829(9) 0.0248(3) Uani 1 2 d . . .
C52 C 0.91604(13) 0.21388(10) -0.10097(9) 0.0284(3) Uani 1 2 d . . .
C53 C 0.86377(13) 0.24582(10) -0.18232(9) 0.0310(3) Uani 1 2 d . . .
C54 C 0.83907(13) 0.33689(10) -0.18492(9) 0.0291(3) Uani 1 2 d . . .
C55 C 0.86750(13) 0.39340(10) -0.10230(9) 0.0290(3) Uani 1 2 d . . .
C56 C 0.91977(12) 0.36172(9) -0.02035(9) 0.0272(3) Uani 1 2 d . . .
C57 C 0.78278(15) 0.37055(11) -0.27623(10) 0.0367(3) Uani 1 2 d . . .
C58 C 0.87769(17) 0.38760(13) -0.32202(11) 0.0472(4) Uani 1 2 d . . .
C59 C 0.7597(2) 0.47034(14) -0.26527(12) 0.0568(5) Uani 1 2 d . . .
C60 C 0.65368(16) 0.28492(14) -0.33702(11) 0.0478(4) Uani 1 2 d . . .
H2 H 1.55254 0.4048 0.23069 0.0387 Uiso 1 2 calc R . .
H3 H 1.56048 0.53203 0.13852 0.0411 Uiso 1 2 calc R . .
H4 H 1.37401 0.53372 0.02501 0.0393 Uiso 1 2 calc R . .
H5 H 1.17169 0.41044 0.00306 0.0341 Uiso 1 2 calc R . .
H19A H 0.83755 -0.02992 0.17859 0.0394 Uiso 1 2 calc R . .
H19B H 0.78748 0.06169 0.18554 0.0394 Uiso 1 2 calc R . .
H19C H 0.90322 0.05181 0.27078 0.0394 Uiso 1 2 calc R . .
H33 H 0.64632 0.20521 -0.11993 0.0345 Uiso 1 2 calc R . .
H34 H 0.46478 0.22243 -0.22508 0.0367 Uiso 1 2 calc R . .
H36 H 0.34797 0.26187 -0.02394 0.0350 Uiso 1 2 calc R . .
H37 H 0.53111 0.24644 0.08018 0.0333 Uiso 1 2 calc R . .
H39A H 0.23258 0.19245 -0.32485 0.0778 Uiso 1 2 calc R . .
H39B H 0.34111 0.30656 -0.29297 0.0778 Uiso 1 2 calc R . .
H39C H 0.19346 0.29075 -0.31916 0.0778 Uiso 1 2 calc R . .
H40A H 0.22105 0.34095 -0.13275 0.0483 Uiso 1 2 calc R . .
H40B H 0.15906 0.21946 -0.1337 0.0483 Uiso 1 2 calc R . .
H40C H 0.10678 0.26678 -0.22322 0.0483 Uiso 1 2 calc R . .
H42 H 1.0358 -0.06392 0.23746 0.0356 Uiso 1 2 calc R . .
H43 H 1.09588 -0.13665 0.36594 0.0389 Uiso 1 2 calc R . .
H45 H 1.31524 0.14698 0.51712 0.0464 Uiso 1 2 calc R . .
H46 H 1.25395 0.22096 0.38856 0.0415 Uiso 1 2 calc R . .
H48A H 1.07722 -0.084 0.55443 0.0979 Uiso 1 2 calc R . .
H48B H 1.14892 -0.15864 0.60188 0.0979 Uiso 1 2 calc R . .
H48C H 1.07212 -0.17966 0.49391 0.0979 Uiso 1 2 calc R . .
H49A H 1.28927 0.06307 0.63704 0.0754 Uiso 1 2 calc R . .
H49B H 1.41449 0.0624 0.62398 0.0754 Uiso 1 2 calc R . .
H49C H 1.35208 -0.01915 0.67766 0.0754 Uiso 1 2 calc R . .
H50A H 1.34175 -0.15955 0.57537 0.0931 Uiso 1 2 calc R . .
H50B H 1.39997 -0.07802 0.51989 0.0931 Uiso 1 2 calc R . .
H50C H 1.26597 -0.17304 0.46782 0.0931 Uiso 1 2 calc R . .
H52 H 0.93197 0.15154 -0.10143 0.0341 Uiso 1 2 calc R . .
H53 H 0.84429 0.2048 -0.23761 0.0372 Uiso 1 2 calc R . .
H55 H 0.85073 0.45536 -0.10187 0.0348 Uiso 1 2 calc R . .
H56 H 0.93796 0.40214 0.03488 0.0326 Uiso 1 2 calc R . .
H58A H 0.88926 0.32267 -0.33269 0.0567 Uiso 1 2 calc R . .
H58B H 0.9609 0.44072 -0.28249 0.0567 Uiso 1 2 calc R . .
H58C H 0.84348 0.41029 -0.3801 0.0567 Uiso 1 2 calc R . .
H59A H 0.841 0.52552 -0.2258 0.0682 Uiso 1 2 calc R . .
H59B H 0.69682 0.45956 -0.23806 0.0682 Uiso 1 2 calc R . .
H59C H 0.72634 0.49013 -0.3249 0.0682 Uiso 1 2 calc R . .
H60A H 0.66626 0.21944 -0.34255 0.0573 Uiso 1 2 calc R . .
H60B H 0.62131 0.30342 -0.39733 0.0573 Uiso 1 2 calc R . .
H60C H 0.59114 0.27729 -0.30996 0.0573 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N16 C15 1.151(2) yes . .
N18 C17 1.147(2) yes . .
N23 C22 1.141(2) yes . .
N25 C24 1.1476(16) yes . .
N29 C28 1.1476(19) yes . .
N31 C30 1.144(2) yes . .
N38 C35 1.3660(19) yes . .
N38 C39 1.438(2) yes . .
N38 C40 1.453(3) yes . .
C1 C2 1.3940(19) yes . .
C1 C6 1.4057(19) yes . .
C1 C13 1.4831(19) yes . .
C2 C3 1.388(2) yes . .
C3 C4 1.381(2) yes . .
C4 C5 1.396(2) yes . .
C5 C6 1.388(2) yes . .
C6 C7 1.4760(19) yes . .
C7 C8 1.3854(19) yes . .
C7 C12 1.4098(19) yes . .
C8 C9 1.4121(19) yes . .
C8 C51 1.4928(19) yes . .
C9 C10 1.3962(19) yes . .
C9 C20 1.4974(19) yes . .
C10 C11 1.416(2) yes . .
C10 C19 1.513(2) yes . .
C11 C12 1.406(2) yes . .
C11 C41 1.4876(19) yes . .
C12 C13 1.488(2) yes . .
C13 C14 1.362(2) yes . .
C14 C15 1.441(2) yes . .
C14 C17 1.435(2) yes . .
C20 C21 1.3602(16) yes . .
C20 C26 1.477(2) yes . .
C21 C22 1.442(2) yes . .
C21 C24 1.4426(18) yes . .
C26 C27 1.3822(17) yes . .
C26 C32 1.4621(19) yes . .
C27 C28 1.4404(19) yes . .
C27 C30 1.434(2) yes . .
C32 C33 1.404(2) yes . .
C32 C37 1.402(2) yes . .
C33 C34 1.376(2) yes . .
C34 C35 1.414(3) yes . .
C35 C36 1.411(2) yes . .
C36 C37 1.3746(19) yes . .
C41 C42 1.3949(19) yes . .
C41 C46 1.3876(17) yes . .
C42 C43 1.377(2) yes . .
C43 C44 1.3918(17) yes . .
C44 C45 1.395(2) yes . .
C44 C47 1.531(2) yes . .
C45 C46 1.387(2) yes . .
C47 C48 1.531(3) yes . .
C47 C49 1.518(2) yes . .
C47 C50 1.528(4) yes . .
C51 C52 1.395(2) yes . .
C51 C56 1.388(2) yes . .
C52 C53 1.384(2) yes . .
C53 C54 1.394(2) yes . .
C54 C55 1.390(2) yes . .
C54 C57 1.533(2) yes . .
C55 C56 1.3896(19) yes . .
C57 C58 1.536(3) yes . .
C57 C59 1.524(3) yes . .
C57 C60 1.5365(19) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C48 H48A 0.980 no . .
C48 H48B 0.980 no . .
C48 H48C 0.980 no . .
C49 H49A 0.980 no . .
C49 H49B 0.980 no . .
C49 H49C 0.980 no . .
C50 H50A 0.980 no . .
C50 H50B 0.980 no . .
C50 H50C 0.980 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C58 H58A 0.980 no . .
C58 H58B 0.980 no . .
C58 H58C 0.980 no . .
C59 H59A 0.980 no . .
C59 H59B 0.980 no . .
C59 H59C 0.980 no . .
C60 H60A 0.980 no . .
C60 H60B 0.980 no . .
C60 H60C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C35 N38 C39 121.66(17) yes . . .
C35 N38 C40 120.51(14) yes . . .
C39 N38 C40 117.42(15) yes . . .
C2 C1 C6 120.49(13) yes . . .
C2 C1 C13 131.60(13) yes . . .
C6 C1 C13 107.81(11) yes . . .
C1 C2 C3 118.42(12) yes . . .
C2 C3 C4 121.25(13) yes . . .
C3 C4 C5 120.73(14) yes . . .
C4 C5 C6 118.66(12) yes . . .
C1 C6 C5 120.35(12) yes . . .
C1 C6 C7 108.09(12) yes . . .
C5 C6 C7 131.51(12) yes . . .
C6 C7 C8 129.70(12) yes . . .
C6 C7 C12 109.13(11) yes . . .
C8 C7 C12 121.18(12) yes . . .
C7 C8 C9 117.06(12) yes . . .
C7 C8 C51 123.42(12) yes . . .
C9 C8 C51 119.30(11) yes . . .
C8 C9 C10 122.90(12) yes . . .
C8 C9 C20 115.89(11) yes . . .
C10 C9 C20 121.18(12) yes . . .
C9 C10 C11 119.39(13) yes . . .
C9 C10 C19 119.17(13) yes . . .
C11 C10 C19 121.26(12) yes . . .
C10 C11 C12 117.97(12) yes . . .
C10 C11 C41 118.61(12) yes . . .
C12 C11 C41 123.19(11) yes . . .
C7 C12 C11 121.20(12) yes . . .
C7 C12 C13 106.87(12) yes . . .
C11 C12 C13 131.91(12) yes . . .
C1 C13 C12 106.09(11) yes . . .
C1 C13 C14 123.12(14) yes . . .
C12 C13 C14 129.07(12) yes . . .
C13 C14 C15 121.99(13) yes . . .
C13 C14 C17 126.44(13) yes . . .
C15 C14 C17 110.78(14) yes . . .
N16 C15 C14 177.06(16) yes . . .
N18 C17 C14 170.4(2) yes . . .
C9 C20 C21 116.98(14) yes . . .
C9 C20 C26 118.71(9) yes . . .
C21 C20 C26 124.27(12) yes . . .
C20 C21 C22 118.47(12) yes . . .
C20 C21 C24 128.39(15) yes . . .
C22 C21 C24 113.13(11) yes . . .
N23 C22 C21 178.50(17) yes . . .
N25 C24 C21 172.42(17) yes . . .
C20 C26 C27 119.85(12) yes . . .
C20 C26 C32 121.20(11) yes . . .
C27 C26 C32 118.94(14) yes . . .
C26 C27 C28 127.76(15) yes . . .
C26 C27 C30 121.15(12) yes . . .
C28 C27 C30 111.00(11) yes . . .
N29 C28 C27 172.85(18) yes . . .
N31 C30 C27 173.29(14) yes . . .
C26 C32 C33 122.84(15) yes . . .
C26 C32 C37 119.92(13) yes . . .
C33 C32 C37 117.22(12) yes . . .
C32 C33 C34 121.32(16) yes . . .
C33 C34 C35 121.35(14) yes . . .
N38 C35 C34 121.84(14) yes . . .
N38 C35 C36 120.95(16) yes . . .
C34 C35 C36 117.21(13) yes . . .
C35 C36 C37 120.74(16) yes . . .
C32 C37 C36 122.15(14) yes . . .
C11 C41 C42 120.40(10) yes . . .
C11 C41 C46 121.74(12) yes . . .
C42 C41 C46 117.78(13) yes . . .
C41 C42 C43 120.70(11) yes . . .
C42 C43 C44 122.30(13) yes . . .
C43 C44 C45 116.59(13) yes . . .
C43 C44 C47 119.50(13) yes . . .
C45 C44 C47 123.90(11) yes . . .
C44 C45 C46 121.59(12) yes . . .
C41 C46 C45 121.03(12) yes . . .
C44 C47 C48 109.24(16) yes . . .
C44 C47 C49 113.04(14) yes . . .
C44 C47 C50 108.51(17) yes . . .
C48 C47 C49 107.91(18) yes . . .
C48 C47 C50 109.69(18) yes . . .
C49 C47 C50 108.42(17) yes . . .
C8 C51 C52 118.55(13) yes . . .
C8 C51 C56 123.63(13) yes . . .
C52 C51 C56 117.81(13) yes . . .
C51 C52 C53 121.12(14) yes . . .
C52 C53 C54 121.44(14) yes . . .
C53 C54 C55 117.09(13) yes . . .
C53 C54 C57 119.97(13) yes . . .
C55 C54 C57 122.94(14) yes . . .
C54 C55 C56 121.80(15) yes . . .
C51 C56 C55 120.74(13) yes . . .
C54 C57 C58 108.63(14) yes . . .
C54 C57 C59 112.20(14) yes . . .
C54 C57 C60 109.30(12) yes . . .
C58 C57 C59 108.81(15) yes . . .
C58 C57 C60 109.37(14) yes . . .
C59 C57 C60 108.49(16) yes . . .
C1 C2 H2 120.790 no . . .
C3 C2 H2 120.787 no . . .
C2 C3 H3 119.371 no . . .
C4 C3 H3 119.378 no . . .
C3 C4 H4 119.632 no . . .
C5 C4 H4 119.637 no . . .
C4 C5 H5 120.663 no . . .
C6 C5 H5 120.678 no . . .
C10 C19 H19A 109.468 no . . .
C10 C19 H19B 109.470 no . . .
C10 C19 H19C 109.474 no . . .
H19A C19 H19B 109.475 no . . .
H19A C19 H19C 109.466 no . . .
H19B C19 H19C 109.476 no . . .
C32 C33 H33 119.340 no . . .
C34 C33 H33 119.336 no . . .
C33 C34 H34 119.315 no . . .
C35 C34 H34 119.336 no . . .
C35 C36 H36 119.632 no . . .
C37 C36 H36 119.632 no . . .
C32 C37 H37 118.922 no . . .
C36 C37 H37 118.924 no . . .
N38 C39 H39A 109.465 no . . .
N38 C39 H39B 109.478 no . . .
N38 C39 H39C 109.470 no . . .
H39A C39 H39B 109.473 no . . .
H39A C39 H39C 109.472 no . . .
H39B C39 H39C 109.469 no . . .
N38 C40 H40A 109.473 no . . .
N38 C40 H40B 109.470 no . . .
N38 C40 H40C 109.465 no . . .
H40A C40 H40B 109.478 no . . .
H40A C40 H40C 109.474 no . . .
H40B C40 H40C 109.466 no . . .
C41 C42 H42 119.646 no . . .
C43 C42 H42 119.654 no . . .
C42 C43 H43 118.849 no . . .
C44 C43 H43 118.849 no . . .
C44 C45 H45 119.203 no . . .
C46 C45 H45 119.211 no . . .
C41 C46 H46 119.491 no . . .
C45 C46 H46 119.474 no . . .
C47 C48 H48A 109.469 no . . .
C47 C48 H48B 109.470 no . . .
C47 C48 H48C 109.471 no . . .
H48A C48 H48B 109.471 no . . .
H48A C48 H48C 109.476 no . . .
H48B C48 H48C 109.470 no . . .
C47 C49 H49A 109.470 no . . .
C47 C49 H49B 109.469 no . . .
C47 C49 H49C 109.473 no . . .
H49A C49 H49B 109.461 no . . .
H49A C49 H49C 109.481 no . . .
H49B C49 H49C 109.473 no . . .
C47 C50 H50A 109.472 no . . .
C47 C50 H50B 109.472 no . . .
C47 C50 H50C 109.468 no . . .
H50A C50 H50B 109.473 no . . .
H50A C50 H50C 109.470 no . . .
H50B C50 H50C 109.472 no . . .
C51 C52 H52 119.437 no . . .
C53 C52 H52 119.447 no . . .
C52 C53 H53 119.279 no . . .
C54 C53 H53 119.280 no . . .
C54 C55 H55 119.094 no . . .
C56 C55 H55 119.107 no . . .
C51 C56 H56 119.636 no . . .
C55 C56 H56 119.624 no . . .
C57 C58 H58A 109.471 no . . .
C57 C58 H58B 109.471 no . . .
C57 C58 H58C 109.471 no . . .
H58A C58 H58B 109.471 no . . .
H58A C58 H58C 109.471 no . . .
H58B C58 H58C 109.473 no . . .
C57 C59 H59A 109.472 no . . .
C57 C59 H59B 109.474 no . . .
C57 C59 H59C 109.472 no . . .
H59A C59 H59B 109.469 no . . .
H59A C59 H59C 109.467 no . . .
H59B C59 H59C 109.473 no . . .
C57 C60 H60A 109.469 no . . .
C57 C60 H60B 109.471 no . . .
C57 C60 H60C 109.473 no . . .
H60A C60 H60B 109.465 no . . .
H60A C60 H60C 109.481 no . . .
H60B C60 H60C 109.469 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C39 N38 C35 C34 -8.20(19) no . . . .
C39 N38 C35 C36 172.34(13) no . . . .
C40 N38 C35 C34 179.26(10) no . . . .
C40 N38 C35 C36 -0.20(16) no . . . .
C2 C1 C6 C5 3.5(2) no . . . .
C2 C1 C6 C7 -174.09(13) no . . . .
C6 C1 C2 C3 -1.3(2) no . . . .
C2 C1 C13 C12 169.61(16) no . . . .
C2 C1 C13 C14 -24.1(2) no . . . .
C13 C1 C2 C3 174.68(14) no . . . .
C6 C1 C13 C12 -14.02(15) no . . . .
C6 C1 C13 C14 152.23(12) no . . . .
C13 C1 C6 C5 -173.37(12) no . . . .
C13 C1 C6 C7 9.06(16) no . . . .
C1 C2 C3 C4 -1.1(2) no . . . .
C2 C3 C4 C5 1.3(3) no . . . .
C3 C4 C5 C6 0.8(2) no . . . .
C4 C5 C6 C1 -3.2(2) no . . . .
C4 C5 C6 C7 173.71(14) no . . . .
C1 C6 C7 C8 178.91(13) no . . . .
C1 C6 C7 C12 -0.38(16) no . . . .
C5 C6 C7 C8 1.7(3) no . . . .
C5 C6 C7 C12 -177.58(15) no . . . .
C6 C7 C8 C9 -173.73(13) no . . . .
C6 C7 C8 C51 11.8(2) no . . . .
C6 C7 C12 C11 172.80(11) no . . . .
C6 C7 C12 C13 -8.38(15) no . . . .
C8 C7 C12 C11 -6.6(2) no . . . .
C8 C7 C12 C13 172.26(12) no . . . .
C12 C7 C8 C9 5.5(2) no . . . .
C12 C7 C8 C51 -169.00(12) no . . . .
C7 C8 C9 C10 -1.3(2) no . . . .
C7 C8 C9 C20 176.47(11) no . . . .
C7 C8 C51 C52 89.80(14) no . . . .
C7 C8 C51 C56 -91.68(19) no . . . .
C9 C8 C51 C52 -84.57(18) no . . . .
C9 C8 C51 C56 93.95(14) no . . . .
C51 C8 C9 C10 173.38(12) no . . . .
C51 C8 C9 C20 -8.80(19) no . . . .
C8 C9 C10 C11 -1.9(2) no . . . .
C8 C9 C10 C19 173.31(12) no . . . .
C8 C9 C20 C21 105.06(14) no . . . .
C8 C9 C20 C26 -72.58(16) no . . . .
C10 C9 C20 C21 -77.09(17) no . . . .
C10 C9 C20 C26 105.27(14) no . . . .
C20 C9 C10 C11 -179.58(11) no . . . .
C20 C9 C10 C19 -4.39(19) no . . . .
C9 C10 C11 C12 1.0(2) no . . . .
C9 C10 C11 C41 175.70(11) no . . . .
C19 C10 C11 C12 -174.12(12) no . . . .
C19 C10 C11 C41 0.6(2) no . . . .
C10 C11 C12 C7 3.1(2) no . . . .
C10 C11 C12 C13 -175.35(12) no . . . .
C10 C11 C41 C42 57.9(2) no . . . .
C10 C11 C41 C46 -118.78(14) no . . . .
C12 C11 C41 C42 -127.67(14) no . . . .
C12 C11 C41 C46 55.7(2) no . . . .
C41 C11 C12 C7 -171.34(12) no . . . .
C41 C11 C12 C13 10.2(2) no . . . .
C7 C12 C13 C1 13.64(14) no . . . .
C7 C12 C13 C14 -151.50(12) no . . . .
C11 C12 C13 C1 -167.72(14) no . . . .
C11 C12 C13 C14 27.1(2) no . . . .
C1 C13 C14 C15 9.8(2) no . . . .
C1 C13 C14 C17 -159.06(12) no . . . .
C12 C13 C14 C15 172.68(12) no . . . .
C12 C13 C14 C17 3.8(2) no . . . .
C9 C20 C21 C22 2.00(19) no . . . .
C9 C20 C21 C24 -179.44(12) no . . . .
C9 C20 C26 C27 -23.80(19) no . . . .
C9 C20 C26 C32 154.93(11) no . . . .
C21 C20 C26 C27 158.74(13) no . . . .
C21 C20 C26 C32 -22.5(2) no . . . .
C26 C20 C21 C22 179.50(12) no . . . .
C26 C20 C21 C24 -1.9(2) no . . . .
C20 C26 C27 C28 -11.4(2) no . . . .
C20 C26 C27 C30 164.95(12) no . . . .
C20 C26 C32 C33 -44.88(17) no . . . .
C20 C26 C32 C37 136.58(13) no . . . .
C27 C26 C32 C33 133.86(13) no . . . .
C27 C26 C32 C37 -44.67(17) no . . . .
C32 C26 C27 C28 169.84(12) no . . . .
C32 C26 C27 C30 -13.8(2) no . . . .
C26 C32 C33 C34 -177.66(10) no . . . .
C26 C32 C37 C36 178.12(9) no . . . .
C33 C32 C37 C36 -0.50(16) no . . . .
C37 C32 C33 C34 0.92(16) no . . . .
C32 C33 C34 C35 -0.42(18) no . . . .
C33 C34 C35 N38 -179.99(10) no . . . .
C33 C34 C35 C36 -0.51(17) no . . . .
N38 C35 C36 C37 -179.60(9) no . . . .
C34 C35 C36 C37 0.91(16) no . . . .
C35 C36 C37 C32 -0.42(17) no . . . .
C11 C41 C42 C43 -176.55(14) no . . . .
C11 C41 C46 C45 176.80(14) no . . . .
C42 C41 C46 C45 0.1(3) no . . . .
C46 C41 C42 C43 0.2(2) no . . . .
C41 C42 C43 C44 0.1(3) no . . . .
C42 C43 C44 C45 -0.6(3) no . . . .
C42 C43 C44 C47 -179.51(15) no . . . .
C43 C44 C45 C46 0.9(3) no . . . .
C43 C44 C47 C48 -57.1(2) no . . . .
C43 C44 C47 C49 -177.25(16) no . . . .
C43 C44 C47 C50 62.5(2) no . . . .
C45 C44 C47 C48 124.10(18) no . . . .
C45 C44 C47 C49 4.0(3) no . . . .
C45 C44 C47 C50 -116.35(19) no . . . .
C47 C44 C45 C46 179.75(17) no . . . .
C44 C45 C46 C41 -0.7(3) no . . . .
C8 C51 C52 C53 179.31(11) no . . . .
C8 C51 C56 C55 -179.35(11) no . . . .
C52 C51 C56 C55 -0.83(19) no . . . .
C56 C51 C52 C53 0.7(2) no . . . .
C51 C52 C53 C54 0.2(2) no . . . .
C52 C53 C54 C55 -0.9(2) no . . . .
C52 C53 C54 C57 179.19(12) no . . . .
C53 C54 C55 C56 0.8(2) no . . . .
C53 C54 C57 C58 -61.03(15) no . . . .
C53 C54 C57 C59 178.63(12) no . . . .
C53 C54 C57 C60 58.2(2) no . . . .
C55 C54 C57 C58 119.08(15) no . . . .
C55 C54 C57 C59 -1.3(2) no . . . .
C55 C54 C57 C60 -121.65(14) no . . . .
C57 C54 C55 C56 -179.31(12) no . . . .
C54 C55 C56 C51 0.1(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N16 C2 3.328(2) no . .
N16 C13 3.527(3) no . .
N16 C17 3.355(2) no . .
N18 C13 3.597(2) no . .
N18 C15 3.299(2) no . .
N18 C41 3.247(3) no . .
N18 C42 3.090(3) no . .
N18 C43 3.388(3) no . .
N23 C9 3.411(2) no . .
N23 C10 3.536(2) no . .
N23 C20 3.450(2) no . .
N23 C24 3.413(3) no . .
N25 C22 3.359(2) no . .
N25 C32 3.475(2) no . .
N25 C33 3.231(2) no . .
N29 C9 3.310(2) no . .
N29 C10 3.086(2) no . .
N29 C11 3.426(3) no . .
N29 C19 3.384(2) no . .
N29 C30 3.316(2) no . .
N31 C26 3.525(2) no . .
N31 C28 3.332(2) no . .
N31 C37 3.4177(17) no . .
C1 C4 2.768(2) no . .
C1 C15 2.943(2) no . .
C2 C5 2.815(2) no . .
C2 C14 3.187(2) no . .
C2 C15 2.969(2) no . .
C3 C6 2.768(2) no . .
C5 C8 3.281(2) no . .
C5 C51 3.221(2) no . .
C5 C56 3.494(3) no . .
C6 C14 3.585(2) no . .
C6 C51 3.162(2) no . .
C7 C10 2.802(2) no . .
C7 C52 3.3718(19) no . .
C7 C56 3.450(2) no . .
C8 C11 2.8587(19) no . .
C8 C21 3.368(2) no . .
C8 C22 3.5679(19) no . .
C8 C26 3.206(3) no . .
C8 C27 3.445(3) no . .
C8 C28 3.366(3) no . .
C9 C12 2.761(2) no . .
C9 C22 2.7282(17) no . .
C9 C27 2.933(2) no . .
C9 C28 2.803(2) no . .
C9 C52 3.295(2) no . .
C9 C56 3.430(2) no . .
C10 C21 3.2092(19) no . .
C10 C22 3.1438(18) no . .
C10 C26 3.536(2) no . .
C10 C28 3.008(3) no . .
C10 C42 3.106(2) no . .
C10 C46 3.568(2) no . .
C11 C14 3.323(3) no . .
C11 C17 3.343(3) no . .
C12 C17 3.153(2) no . .
C12 C46 3.184(2) no . .
C13 C41 3.224(2) no . .
C13 C46 3.463(2) no . .
C14 C41 3.369(3) no . .
C14 C46 3.475(3) no . .
C17 C41 2.939(3) no . .
C17 C42 3.282(3) no . .
C17 C46 3.236(3) no . .
C19 C20 2.911(2) no . .
C19 C21 3.320(2) no . .
C19 C22 3.354(2) no . .
C19 C28 3.312(2) no . .
C19 C41 2.914(2) no . .
C19 C42 3.030(2) no . .
C20 C28 3.012(2) no . .
C20 C33 3.132(2) no . .
C20 C51 2.804(2) no . .
C20 C52 3.396(2) no . .
C20 C56 3.431(2) no . .
C21 C32 3.039(2) no . .
C21 C33 3.234(2) no . .
C21 C51 3.520(2) no . .
C21 C52 3.590(2) no . .
C24 C26 3.0894(18) no . .
C24 C32 2.948(2) no . .
C24 C33 2.898(2) no . .
C26 C51 3.227(3) no . .
C26 C56 3.227(2) no . .
C27 C37 2.976(2) no . .
C27 C56 3.485(2) no . .
C30 C32 2.8482(18) no . .
C30 C37 2.8970(17) no . .
C32 C35 2.842(2) no . .
C33 C36 2.777(3) no . .
C33 C55 3.462(2) no . .
C33 C56 3.525(2) no . .
C34 C37 2.762(2) no . .
C34 C39 2.872(3) no . .
C36 C40 2.830(2) no . .
C41 C44 2.833(2) no . .
C42 C45 2.7533(19) no . .
C43 C46 2.745(2) no . .
C43 C48 3.009(3) no . .
C43 C50 3.040(3) no . .
C45 C49 2.914(3) no . .
C45 C50 3.568(4) no . .
C51 C54 2.832(2) no . .
C52 C55 2.750(2) no . .
C53 C56 2.758(2) no . .
C53 C58 3.045(2) no . .
C53 C60 3.035(2) no . .
C55 C58 3.585(3) no . .
C55 C59 2.875(2) no . .
N16 N25 3.569(2) no . 2_755
N16 C27 3.288(3) no . 1_655
N16 C28 3.403(3) no . 1_655
N16 C30 3.209(2) no . 1_655
N18 C53 3.370(2) no . 2_755
N23 C6 3.525(2) no . 2_755
N23 C7 3.216(2) no . 2_755
N23 C12 3.148(2) no . 2_755
N23 C13 3.2230(19) no . 2_755
N23 C14 3.4881(19) no . 2_755
N23 C36 3.461(2) no . 2_655
N25 N16 3.569(2) no . 2_755
N25 N25 3.558(2) no . 2_655
N25 C19 3.559(3) no . 2_655
N25 C20 3.358(2) no . 2_655
N25 C21 3.327(2) no . 2_655
N25 C24 3.168(2) no . 2_655
N25 C26 3.227(2) no . 2_655
N25 C32 3.482(2) no . 2_655
N25 C37 3.424(2) no . 2_655
N31 C2 3.421(3) no . 1_455
N31 C3 3.316(3) no . 1_455
N31 C4 3.538(2) no . 2_765
N31 C40 3.525(2) no . 2_665
C2 N31 3.421(3) no . 1_655
C3 N31 3.316(3) no . 1_655
C3 C35 3.590(2) no . 2_765
C4 N31 3.538(2) no . 2_765
C6 N23 3.525(2) no . 2_755
C7 N23 3.216(2) no . 2_755
C12 N23 3.148(2) no . 2_755
C13 N23 3.2230(19) no . 2_755
C14 N23 3.4881(19) no . 2_755
C19 N25 3.559(3) no . 2_655
C20 N25 3.358(2) no . 2_655
C21 N25 3.327(2) no . 2_655
C22 C36 3.577(2) no . 2_655
C24 N25 3.168(2) no . 2_655
C24 C24 3.170(3) no . 2_655
C24 C37 3.509(2) no . 2_655
C26 N25 3.227(2) no . 2_655
C27 N16 3.288(3) no . 1_455
C28 N16 3.403(3) no . 1_455
C30 N16 3.209(2) no . 1_455
C32 N25 3.482(2) no . 2_655
C35 C3 3.590(2) no . 2_765
C36 N23 3.461(2) no . 2_655
C36 C22 3.577(2) no . 2_655
C37 N25 3.424(2) no . 2_655
C37 C24 3.509(2) no . 2_655
C40 N31 3.525(2) no . 2_665
C53 N18 3.370(2) no . 2_755
C55 C56 3.4812(19) no . 2_765
C56 C55 3.4812(19) no . 2_765
C56 C56 3.595(2) no . 2_765
N16 H2 2.6032 no . .
N18 H42 3.3278 no . .
N23 H19A 3.2221 no . .
N23 H52 3.5246 no . .
N25 H33 3.3073 no . .
N29 H19B 3.2684 no . .
N29 H19C 3.2046 no . .
N31 H37 3.1250 no . .
N38 H34 2.6217 no . .
N38 H36 2.6063 no . .
C1 H3 3.2488 no . .
C1 H5 3.2845 no . .
C2 H4 3.2648 no . .
C3 H5 3.2724 no . .
C4 H2 3.2710 no . .
C5 H3 3.2666 no . .
C6 H2 3.2918 no . .
C6 H4 3.2534 no . .
C7 H5 2.8669 no . .
C7 H52 3.3576 no . .
C7 H56 3.4950 no . .
C8 H5 3.1193 no . .
C8 H52 2.6204 no . .
C8 H56 2.7171 no . .
C9 H19A 2.9984 no . .
C9 H19B 2.5710 no . .
C9 H19C 3.2371 no . .
C9 H52 3.2710 no . .
C9 H56 3.5036 no . .
C10 H42 2.9715 no . .
C11 H19A 2.9735 no . .
C11 H19B 3.3067 no . .
C11 H19C 2.6581 no . .
C11 H42 2.6580 no . .
C11 H46 2.6748 no . .
C12 H46 3.0138 no . .
C13 H2 2.8812 no . .
C13 H46 3.1757 no . .
C14 H2 3.0557 no . .
C14 H46 3.3925 no . .
C15 H2 2.4686 no . .
C17 H46 3.5421 no . .
C19 H42 2.8408 no . .
C20 H19A 3.2895 no . .
C20 H19B 2.4802 no . .
C20 H33 2.9121 no . .
C20 H52 3.5201 no . .
C20 H56 3.5796 no . .
C21 H19A 3.3025 no . .
C21 H19B 2.9423 no . .
C21 H33 2.9291 no . .
C21 H52 3.4834 no . .
C22 H19A 3.0048 no . .
C22 H19B 3.3679 no . .
C22 H52 3.2467 no . .
C24 H33 2.8212 no . .
C26 H19B 3.0854 no . .
C26 H33 2.6924 no . .
C26 H37 2.6273 no . .
C26 H56 3.1130 no . .
C27 H19B 3.2684 no . .
C27 H37 2.7578 no . .
C27 H56 2.9894 no . .
C28 H19B 2.9375 no . .
C28 H19C 3.4359 no . .
C28 H56 3.5585 no . .
C30 H37 2.6053 no . .
C30 H56 3.1894 no . .
C32 H34 3.2746 no . .
C32 H36 3.2803 no . .
C33 H37 3.2546 no . .
C33 H60C 3.5163 no . .
C34 H36 3.2755 no . .
C34 H39A 2.9999 no . .
C34 H39B 2.6605 no . .
C34 H60C 3.1295 no . .
C35 H33 3.2849 no . .
C35 H37 3.2724 no . .
C35 H39A 2.8159 no . .
C35 H39B 2.5996 no . .
C35 H39C 3.2252 no . .
C35 H40A 2.7499 no . .
C35 H40B 2.6462 no . .
C35 H40C 3.2415 no . .
C36 H34 3.2735 no . .
C36 H40A 2.8793 no . .
C36 H40B 2.6749 no . .
C37 H33 3.2569 no . .
C39 H34 2.5514 no . .
C39 H40A 3.0049 no . .
C39 H40B 3.1833 no . .
C39 H40C 2.4851 no . .
C40 H36 2.4902 no . .
C40 H39A 3.0351 no . .
C40 H39B 3.1638 no . .
C40 H39C 2.4702 no . .
C41 H19A 3.1917 no . .
C41 H19C 2.5614 no . .
C41 H43 3.2585 no . .
C41 H45 3.2648 no . .
C42 H19A 2.8933 no . .
C42 H19C 2.6933 no . .
C42 H46 3.2443 no . .
C43 H19C 3.5132 no . .
C43 H45 3.2337 no . .
C43 H48A 3.2319 no . .
C43 H48C 2.7213 no . .
C43 H50B 3.3322 no . .
C43 H50C 2.7179 no . .
C44 H42 3.2744 no . .
C44 H46 3.2777 no . .
C44 H48A 2.6678 no . .
C44 H48B 3.3449 no . .
C44 H48C 2.6929 no . .
C44 H49A 2.7292 no . .
C44 H49B 2.7512 no . .
C44 H49C 3.3781 no . .
C44 H50A 3.3347 no . .
C44 H50B 2.6814 no . .
C44 H50C 2.6477 no . .
C45 H43 3.2319 no . .
C45 H48A 3.5579 no . .
C45 H49A 2.8236 no . .
C45 H49B 2.8176 no . .
C45 H50B 3.4711 no . .
C46 H19C 3.3200 no . .
C46 H42 3.2441 no . .
C47 H43 2.6514 no . .
C47 H45 2.7474 no . .
C48 H43 2.8136 no . .
C48 H49A 2.6630 no . .
C48 H49B 3.3203 no . .
C48 H49C 2.6252 no . .
C48 H50A 2.6757 no . .
C48 H50B 3.3484 no . .
C48 H50C 2.6978 no . .
C49 H45 2.5488 no . .
C49 H48A 2.6850 no . .
C49 H48B 2.6102 no . .
C49 H48C 3.3167 no . .
C49 H50A 2.6480 no . .
C49 H50B 2.6619 no . .
C49 H50C 3.3227 no . .
C50 H43 2.8884 no . .
C50 H48A 3.3476 no . .
C50 H48B 2.7087 no . .
C50 H48C 2.6662 no . .
C50 H49A 3.3248 no . .
C50 H49B 2.6433 no . .
C50 H49C 2.6614 no . .
C51 H5 2.6445 no . .
C51 H33 3.1346 no . .
C51 H53 3.2701 no . .
C51 H55 3.2641 no . .
C52 H5 3.1698 no . .
C52 H33 3.1060 no . .
C52 H56 3.2460 no . .
C53 H33 3.0282 no . .
C53 H55 3.2368 no . .
C53 H58A 2.7507 no . .
C53 H58B 3.2906 no . .
C53 H60A 2.6929 no . .
C53 H60C 3.3444 no . .
C54 H33 2.9811 no . .
C54 H52 3.2732 no . .
C54 H56 3.2783 no . .
C54 H58A 2.6814 no . .
C54 H58B 2.6673 no . .
C54 H58C 3.3432 no . .
C54 H59A 2.7184 no . .
C54 H59B 2.7440 no . .
C54 H59C 3.3750 no . .
C54 H60A 2.6504 no . .
C54 H60B 3.3501 no . .
C54 H60C 2.7270 no . .
C55 H5 3.3350 no . .
C55 H33 2.9585 no . .
C55 H53 3.2374 no . .
C55 H58B 3.4844 no . .
C55 H59A 2.7477 no . .
C55 H59B 2.8079 no . .
C55 H60C 3.5650 no . .
C56 H5 2.7486 no . .
C56 H33 3.0396 no . .
C56 H52 3.2439 no . .
C57 H53 2.6717 no . .
C57 H55 2.7241 no . .
C58 H53 2.8953 no . .
C58 H59A 2.6846 no . .
C58 H59B 3.3395 no . .
C58 H59C 2.6541 no . .
C58 H60A 2.7211 no . .
C58 H60B 2.6622 no . .
C58 H60C 3.3543 no . .
C59 H55 2.4913 no . .
C59 H58A 3.3367 no . .
C59 H58B 2.6977 no . .
C59 H58C 2.6472 no . .
C59 H60A 3.3340 no . .
C59 H60B 2.6858 no . .
C59 H60C 2.6484 no . .
C60 H34 3.3127 no . .
C60 H53 2.8550 no . .
C60 H58A 2.6783 no . .
C60 H58B 3.3553 no . .
C60 H58C 2.7039 no . .
C60 H59A 3.3369 no . .
C60 H59B 2.6569 no . .
C60 H59C 2.6708 no . .
H2 H3 2.3401 no . .
H3 H4 2.3171 no . .
H4 H5 2.3507 no . .
H5 H56 3.0078 no . .
H19A H42 2.4326 no . .
H19C H42 2.7835 no . .
H33 H34 2.3071 no . .
H33 H53 3.5542 no . .
H33 H55 3.4545 no . .
H33 H56 3.5697 no . .
H33 H60C 3.1474 no . .
H34 H39A 2.5325 no . .
H34 H39B 2.1931 no . .
H34 H39C 3.5140 no . .
H34 H60A 3.5963 no . .
H34 H60C 2.3629 no . .
H36 H37 2.3037 no . .
H36 H40A 2.4197 no . .
H36 H40B 2.1685 no . .
H36 H40C 3.4573 no . .
H39A H40B 3.5476 no . .
H39A H40C 2.9744 no . .
H39B H40A 3.4849 no . .
H39B H40C 3.2957 no . .
H39B H60C 3.2753 no . .
H39C H40A 2.9333 no . .
H39C H40B 3.2969 no . .
H39C H40C 2.1394 no . .
H42 H43 2.3056 no . .
H43 H48A 3.2097 no . .
H43 H48C 2.2523 no . .
H43 H50B 3.3703 no . .
H43 H50C 2.3201 no . .
H45 H46 2.3184 no . .
H45 H49A 2.3474 no . .
H45 H49B 2.3012 no . .
H45 H49C 3.5174 no . .
H48A H49A 2.5114 no . .
H48A H49B 3.5836 no . .
H48A H49C 2.9537 no . .
H48A H50A 3.5814 no . .
H48A H50C 3.5775 no . .
H48B H49A 2.8987 no . .
H48B H49B 3.5089 no . .
H48B H49C 2.3906 no . .
H48B H50A 2.5150 no . .
H48B H50B 3.5915 no . .
H48B H50C 3.0186 no . .
H48C H49A 3.5721 no . .
H48C H49C 3.5076 no . .
H48C H50A 2.9225 no . .
H48C H50B 3.5703 no . .
H48C H50C 2.4931 no . .
H49A H50A 3.5514 no . .
H49A H50B 3.5532 no . .
H49B H50A 2.9118 no . .
H49B H50B 2.4589 no . .
H49B H50C 3.5450 no . .
H49C H50A 2.4634 no . .
H49C H50B 2.9590 no . .
H49C H50C 3.5520 no . .
H52 H53 2.3154 no . .
H53 H58A 2.3406 no . .
H53 H58B 3.3260 no . .
H53 H60A 2.2604 no . .
H53 H60C 3.3388 no . .
H55 H56 2.3212 no . .
H55 H59A 2.2256 no . .
H55 H59B 2.3034 no . .
H55 H59C 3.4574 no . .
H58A H59A 3.5873 no . .
H58A H59C 3.5401 no . .
H58A H60A 2.5256 no . .
H58A H60B 2.9102 no . .
H58A H60C 3.5884 no . .
H58B H59A 2.5252 no . .
H58B H59B 3.5950 no . .
H58B H59C 2.9675 no . .
H58B H60B 3.5695 no . .
H58C H59A 2.9376 no . .
H58C H59B 3.5425 no . .
H58C H59C 2.4384 no . .
H58C H60A 3.0353 no . .
H58C H60B 2.4900 no . .
H58C H60C 3.5794 no . .
H59A H60B 3.5819 no . .
H59A H60C 3.5470 no . .
H59B H60A 3.5450 no . .
H59B H60B 2.9638 no . .
H59B H60C 2.4467 no . .
H59C H60A 3.5734 no . .
H59C H60B 2.5018 no . .
H59C H60C 2.9289 no . .
N16 H37 2.9178 no . 1_655
N16 H48B 3.3151 no . 2_856
N16 H49C 3.4496 no . 2_856
N16 H50A 2.7540 no . 2_856
N18 H49B 3.1653 no . 2_856
N18 H49C 3.3495 no . 2_856
N18 H50A 3.5153 no . 2_856
N18 H50B 3.4028 no . 2_856
N18 H52 3.3745 no . 2_755
N18 H53 2.8558 no . 2_755
N18 H60A 3.2355 no . 2_755
N23 H36 2.9415 no . 2_655
N23 H40B 3.2418 no . 2_655
N23 H52 3.4984 no . 2_755
N25 H19B 2.6381 no . 2_655
N25 H37 3.1065 no . 2_655
N25 H49C 3.0882 no . 1_454
N29 H48B 3.0427 no . 2_756
N29 H58B 3.4848 no . 2_765
N29 H59A 3.1765 no . 2_765
N31 H2 2.9966 no . 1_455
N31 H3 2.7834 no . 1_455
N31 H4 2.8001 no . 2_765
N31 H5 3.3925 no . 2_765
N31 H40A 2.7345 no . 2_665
N31 H40C 3.5307 no . 2_665
N31 H58B 3.0070 no . 2_765
N38 H3 2.8451 no . 2_765
N38 H19A 3.0526 no . 2_655
C1 H36 3.2501 no . 1_655
C1 H37 3.4743 no . 1_655
C1 H59B 3.3792 no . 2_765
C2 H36 3.3883 no . 1_655
C2 H37 3.1464 no . 1_655
C2 H59B 3.5149 no . 2_765
C3 H4 3.5853 no . 2_865
C3 H36 3.3774 no . 1_655
C3 H39B 3.3771 no . 2_765
C3 H59B 3.4756 no . 2_765
C4 H36 3.2351 no . 1_655
C4 H40A 3.1831 no . 1_655
C4 H55 3.2924 no . 2_765
C4 H59B 3.3446 no . 2_765
C5 H36 3.1145 no . 1_655
C5 H40A 2.9332 no . 1_655
C5 H40B 3.4992 no . 1_655
C5 H55 2.7918 no . 2_765
C5 H59A 3.5721 no . 2_765
C5 H59B 3.2166 no . 2_765
C6 H36 3.1457 no . 1_655
C6 H55 3.4285 no . 2_765
C6 H59A 3.3000 no . 2_765
C6 H59B 3.1945 no . 2_765
C7 H59A 3.3188 no . 2_765
C14 H50A 3.4783 no . 2_856
C15 H37 2.9840 no . 1_655
C15 H50A 2.8383 no . 2_856
C17 H50A 3.2982 no . 2_856
C17 H50B 3.5854 no . 2_856
C19 H48B 3.5515 no . 2_756
C22 H36 3.3470 no . 2_655
C24 H37 3.3311 no . 2_655
C28 H48B 3.5166 no . 2_756
C28 H58B 3.5053 no . 2_765
C28 H59A 3.3256 no . 2_765
C30 H2 3.3888 no . 1_455
C30 H4 3.1623 no . 2_765
C30 H58B 3.2458 no . 2_765
C32 H4 3.3248 no . 2_765
C33 H4 3.4551 no . 2_765
C34 H3 3.5610 no . 2_765
C34 H4 3.4447 no . 2_765
C34 H49A 3.3862 no . 1_454
C35 H3 2.9520 no . 2_765
C35 H4 3.3119 no . 2_765
C35 H19A 3.1286 no . 2_655
C36 H3 3.3877 no . 2_765
C36 H4 3.1649 no . 2_765
C36 H19A 3.4239 no . 2_655
C37 H4 3.1635 no . 2_765
C39 H3 3.2385 no . 2_765
C39 H49A 3.1482 no . 1_454
C40 H3 3.2151 no . 2_765
C40 H5 3.4168 no . 1_455
C40 H19A 3.2887 no . 2_655
C40 H42 3.0185 no . 2_655
C40 H43 3.5196 no . 2_655
C40 H52 3.5130 no . 1_455
C40 H53 3.5782 no . 1_455
C42 H40B 3.4245 no . 2_655
C42 H40C 3.3281 no . 2_655
C42 H52 3.4267 no . 2_755
C42 H53 3.1177 no . 2_755
C43 H40C 3.3128 no . 2_655
C43 H53 3.0569 no . 2_755
C43 H58A 3.5668 no . 2_755
C48 H19C 3.2448 no . 2_756
C49 H34 3.1665 no . 1_656
C49 H39A 3.2353 no . 1_656
C50 H58A 3.5617 no . 2_755
C50 H60A 3.2679 no . 2_755
C52 H40B 3.1362 no . 1_655
C52 H40C 3.4621 no . 1_655
C52 H42 3.3238 no . 2_755
C53 H40B 3.4934 no . 1_655
C53 H40C 3.1533 no . 1_655
C53 H42 3.3762 no . 2_755
C53 H43 3.5523 no . 2_755
C55 H5 3.3815 no . 2_765
C55 H56 2.8713 no . 2_765
C56 H55 2.9953 no . 2_765
C56 H56 3.2179 no . 2_765
C58 H40C 3.5993 no . 1_655
C58 H50C 3.2530 no . 2_755
C60 H49B 3.2943 no . 1_454
C60 H50C 3.1864 no . 2_755
H2 N31 2.9966 no . 1_655
H2 C30 3.3888 no . 1_655
H2 H37 3.1112 no . 1_655
H3 N31 2.7834 no . 1_655
H3 N38 2.8451 no . 2_765
H3 C34 3.5610 no . 2_765
H3 C35 2.9520 no . 2_765
H3 C36 3.3877 no . 2_765
H3 C39 3.2385 no . 2_765
H3 C40 3.2151 no . 2_765
H3 H4 3.2088 no . 2_865
H3 H36 3.5373 no . 2_765
H3 H39B 2.8941 no . 2_765
H3 H39C 3.4128 no . 2_765
H3 H40A 2.6685 no . 2_765
H4 N31 2.8001 no . 2_765
H4 C3 3.5853 no . 2_865
H4 C30 3.1623 no . 2_765
H4 C32 3.3248 no . 2_765
H4 C33 3.4551 no . 2_765
H4 C34 3.4447 no . 2_765
H4 C35 3.3119 no . 2_765
H4 C36 3.1649 no . 2_765
H4 C37 3.1635 no . 2_765
H4 H3 3.2088 no . 2_865
H4 H36 3.5990 no . 2_765
H4 H37 3.5915 no . 2_765
H4 H40A 3.1471 no . 1_655
H4 H55 3.4098 no . 2_765
H5 N31 3.3925 no . 2_765
H5 C40 3.4168 no . 1_655
H5 C55 3.3815 no . 2_765
H5 H36 3.5431 no . 1_655
H5 H40A 2.7043 no . 1_655
H5 H40B 3.3348 no . 1_655
H5 H55 2.5689 no . 2_765
H5 H56 3.2737 no . 2_765
H19A N38 3.0526 no . 2_655
H19A C35 3.1286 no . 2_655
H19A C36 3.4239 no . 2_655
H19A C40 3.2887 no . 2_655
H19A H36 3.4974 no . 2_655
H19A H39A 3.4421 no . 2_655
H19A H40B 2.7356 no . 2_655
H19B N25 2.6381 no . 2_655
H19B H48B 3.3536 no . 2_756
H19B H49C 3.1896 no . 2_756
H19C C48 3.2448 no . 2_756
H19C H39A 3.5318 no . 2_655
H19C H48A 2.7476 no . 2_756
H19C H48B 2.8698 no . 2_756
H19C H49A 3.2125 no . 2_756
H19C H49C 3.3641 no . 2_756
H34 C49 3.1665 no . 1_454
H34 H49A 2.7260 no . 1_454
H34 H49B 2.9934 no . 1_454
H34 H49C 3.2701 no . 1_454
H36 N23 2.9415 no . 2_655
H36 C1 3.2501 no . 1_455
H36 C2 3.3883 no . 1_455
H36 C3 3.3774 no . 1_455
H36 C4 3.2351 no . 1_455
H36 C5 3.1145 no . 1_455
H36 C6 3.1457 no . 1_455
H36 C22 3.3470 no . 2_655
H36 H3 3.5373 no . 2_765
H36 H4 3.5990 no . 2_765
H36 H5 3.5431 no . 1_455
H36 H19A 3.4974 no . 2_655
H37 N16 2.9178 no . 1_455
H37 N25 3.1065 no . 2_655
H37 C1 3.4743 no . 1_455
H37 C2 3.1464 no . 1_455
H37 C15 2.9840 no . 1_455
H37 C24 3.3311 no . 2_655
H37 H2 3.1112 no . 1_455
H37 H4 3.5915 no . 2_765
H39A C49 3.2353 no . 1_454
H39A H19A 3.4421 no . 2_655
H39A H19C 3.5318 no . 2_655
H39A H43 3.5555 no . 2_655
H39A H45 3.1759 no . 1_454
H39A H49A 2.2728 no . 1_454
H39A H49B 3.5603 no . 1_454
H39B C3 3.3771 no . 2_765
H39B H3 2.8941 no . 2_765
H39B H45 3.5865 no . 1_454
H39B H49A 3.3185 no . 1_454
H39C H3 3.4128 no . 2_765
H39C H43 3.2022 no . 2_655
H39C H48C 3.2101 no . 2_655
H40A N31 2.7345 no . 2_665
H40A C4 3.1831 no . 1_455
H40A C5 2.9332 no . 1_455
H40A H3 2.6685 no . 2_765
H40A H4 3.1471 no . 1_455
H40A H5 2.7043 no . 1_455
H40B N23 3.2418 no . 2_655
H40B C5 3.4992 no . 1_455
H40B C42 3.4245 no . 2_655
H40B C52 3.1362 no . 1_455
H40B C53 3.4934 no . 1_455
H40B H5 3.3348 no . 1_455
H40B H19A 2.7356 no . 2_655
H40B H42 2.5448 no . 2_655
H40B H52 2.8253 no . 1_455
H40B H53 3.4569 no . 1_455
H40C N31 3.5307 no . 2_665
H40C C42 3.3281 no . 2_655
H40C C43 3.3128 no . 2_655
H40C C52 3.4621 no . 1_455
H40C C53 3.1533 no . 1_455
H40C C58 3.5993 no . 1_455
H40C H42 2.7196 no . 2_655
H40C H43 2.6776 no . 2_655
H40C H52 3.4365 no . 1_455
H40C H53 2.8979 no . 1_455
H40C H58A 2.9286 no . 1_455
H40C H58B 3.4037 no . 1_455
H42 C40 3.0185 no . 2_655
H42 C52 3.3238 no . 2_755
H42 C53 3.3762 no . 2_755
H42 H40B 2.5448 no . 2_655
H42 H40C 2.7196 no . 2_655
H42 H52 2.6922 no . 2_755
H42 H53 2.7977 no . 2_755
H43 C40 3.5196 no . 2_655
H43 C53 3.5523 no . 2_755
H43 H39A 3.5555 no . 2_655
H43 H39C 3.2022 no . 2_655
H43 H40C 2.6776 no . 2_655
H43 H53 2.6743 no . 2_755
H43 H58A 2.7086 no . 2_755
H43 H60A 3.5582 no . 2_755
H45 H39A 3.1759 no . 1_656
H45 H39B 3.5865 no . 1_656
H45 H60B 3.3023 no . 1_656
H45 H60C 3.3016 no . 1_656
H48A H19C 2.7476 no . 2_756
H48A H48A 3.5646 no . 2_756
H48B N16 3.3151 no . 2_856
H48B N29 3.0427 no . 2_756
H48B C19 3.5515 no . 2_756
H48B C28 3.5166 no . 2_756
H48B H19B 3.3536 no . 2_756
H48B H19C 2.8698 no . 2_756
H48C H39C 3.2101 no . 2_655
H48C H58A 3.4887 no . 2_755
H49A C34 3.3862 no . 1_656
H49A C39 3.1482 no . 1_656
H49A H19C 3.2125 no . 2_756
H49A H34 2.7260 no . 1_656
H49A H39A 2.2728 no . 1_656
H49A H39B 3.3185 no . 1_656
H49B N18 3.1653 no . 2_856
H49B C60 3.2943 no . 1_656
H49B H34 2.9934 no . 1_656
H49B H39A 3.5603 no . 1_656
H49B H60A 2.9214 no . 1_656
H49B H60B 3.5585 no . 1_656
H49B H60C 2.9138 no . 1_656
H49C N16 3.4496 no . 2_856
H49C N18 3.3495 no . 2_856
H49C N25 3.0882 no . 1_656
H49C H19B 3.1896 no . 2_756
H49C H19C 3.3641 no . 2_756
H49C H34 3.2701 no . 1_656
H50A N16 2.7540 no . 2_856
H50A N18 3.5153 no . 2_856
H50A C14 3.4783 no . 2_856
H50A C15 2.8383 no . 2_856
H50A C17 3.2982 no . 2_856
H50B N18 3.4028 no . 2_856
H50B C17 3.5854 no . 2_856
H50B H50B 2.9387 no . 2_856
H50B H60A 3.1036 no . 2_755
H50B H60B 3.5460 no . 2_755
H50C C58 3.2530 no . 2_755
H50C C60 3.1864 no . 2_755
H50C H53 3.4007 no . 2_755
H50C H58A 2.5884 no . 2_755
H50C H58C 3.1778 no . 2_755
H50C H60A 2.5808 no . 2_755
H50C H60B 3.0191 no . 2_755
H52 N18 3.3745 no . 2_755
H52 N23 3.4984 no . 2_755
H52 C40 3.5130 no . 1_655
H52 C42 3.4267 no . 2_755
H52 H40B 2.8253 no . 1_655
H52 H40C 3.4365 no . 1_655
H52 H42 2.6922 no . 2_755
H53 N18 2.8558 no . 2_755
H53 C40 3.5782 no . 1_655
H53 C42 3.1177 no . 2_755
H53 C43 3.0569 no . 2_755
H53 H40B 3.4569 no . 1_655
H53 H40C 2.8979 no . 1_655
H53 H42 2.7977 no . 2_755
H53 H43 2.6743 no . 2_755
H53 H50C 3.4007 no . 2_755
H55 C4 3.2924 no . 2_765
H55 C5 2.7918 no . 2_765
H55 C6 3.4285 no . 2_765
H55 C56 2.9953 no . 2_765
H55 H4 3.4098 no . 2_765
H55 H5 2.5689 no . 2_765
H55 H56 2.4565 no . 2_765
H56 C55 2.8713 no . 2_765
H56 C56 3.2179 no . 2_765
H56 H5 3.2737 no . 2_765
H56 H55 2.4565 no . 2_765
H56 H56 3.0968 no . 2_765
H56 H59A 3.0838 no . 2_765
H58A C43 3.5668 no . 2_755
H58A C50 3.5617 no . 2_755
H58A H40C 2.9286 no . 1_655
H58A H43 2.7086 no . 2_755
H58A H48C 3.4887 no . 2_755
H58A H50C 2.5884 no . 2_755
H58B N29 3.4848 no . 2_765
H58B N31 3.0070 no . 2_765
H58B C28 3.5053 no . 2_765
H58B C30 3.2458 no . 2_765
H58B H40C 3.4037 no . 1_655
H58C H50C 3.1778 no . 2_755
H59A N29 3.1765 no . 2_765
H59A C5 3.5721 no . 2_765
H59A C6 3.3000 no . 2_765
H59A C7 3.3188 no . 2_765
H59A C28 3.3256 no . 2_765
H59A H56 3.0838 no . 2_765
H59B C1 3.3792 no . 2_765
H59B C2 3.5149 no . 2_765
H59B C3 3.4756 no . 2_765
H59B C4 3.3446 no . 2_765
H59B C5 3.2166 no . 2_765
H59B C6 3.1945 no . 2_765
H60A N18 3.2355 no . 2_755
H60A C50 3.2679 no . 2_755
H60A H43 3.5582 no . 2_755
H60A H49B 2.9214 no . 1_454
H60A H50B 3.1036 no . 2_755
H60A H50C 2.5808 no . 2_755
H60B H45 3.3023 no . 1_454
H60B H49B 3.5585 no . 1_454
H60B H50B 3.5460 no . 2_755
H60B H50C 3.0191 no . 2_755
H60C H45 3.3016 no . 1_454
H60C H49B 2.9138 no . 1_454

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.033 0.500 0.500 396 63 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_150903_kijima_DCV_1_
_database_code_depnum_ccdc_archive 'CCDC 1920277'
loop_
_audit_author_name
_audit_author_address
'Shin-ichiro Kato'
;The University of Shiga Prefecture
Japan
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C47 H43 N3'
_chemical_formula_moiety         'C47 H43 N3'
_chemical_formula_weight         649.88
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.001(2)
_cell_length_b                   16.5592(18)
_cell_length_c                   30.270(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.711(4)
_cell_angle_gamma                90.0000
_cell_volume                     7388.2(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7722
_cell_measurement_theta_min      25.10
_cell_measurement_theta_max      68.20
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2768.00
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  0.964

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            85332
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_theta_max         68.502
_diffrn_reflns_theta_min         6.118
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             13480
_reflns_number_gt                11199
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1748
_refine_ls_wR_factor_gt          0.1677
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13480
_refine_ls_number_parameters     919
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1117P)²+1.7596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N16 N 0.17204(12) 0.51362(12) 0.72446(7) 0.0508(5) Uani 1 4 d . . .
N18 N 0.11861(13) 0.42683(14) 0.59780(7) 0.0618(5) Uani 1 4 d . . .
N28 N 0.96693(12) 0.16057(11) 0.96502(6) 0.0502(5) Uani 1 4 d . . .
N66 N 0.47561(11) 0.21208(11) 0.95206(6) 0.0450(4) Uani 1 4 d . . .
N68 N 0.20956(12) 0.20455(14) 0.94611(6) 0.0541(5) Uani 1 4 d . . .
N77 N 0.52333(12) 0.10402(10) 0.48618(5) 0.0380(4) Uani 1 4 d . . .
C1 C 0.32140(11) 0.38317(9) 0.67365(6) 0.0268(3) Uani 1 4 d . . .
C2 C 0.35695(11) 0.35436(9) 0.63388(6) 0.0280(4) Uani 1 4 d . . .
C3 C 0.31507(13) 0.34174(11) 0.58924(6) 0.0354(4) Uani 1 4 d . . .
C4 C 0.36693(14) 0.31487(11) 0.55871(6) 0.0382(4) Uani 1 4 d . . .
C5 C 0.45905(14) 0.30228(10) 0.57166(6) 0.0351(4) Uani 1 4 d . . .
C6 C 0.50218(12) 0.31481(10) 0.61595(6) 0.0294(4) Uani 1 4 d . . .
C7 C 0.45055(11) 0.34010(9) 0.64703(5) 0.0252(3) Uani 1 4 d . . .
C8 C 0.47510(11) 0.35153(9) 0.69610(5) 0.0237(3) Uani 1 4 d . . .
C9 C 0.55743(11) 0.33925(9) 0.72454(5) 0.0242(3) Uani 1 4 d . . .
C10 C 0.55851(11) 0.34149(9) 0.77136(5) 0.0256(3) Uani 1 4 d . . .
C11 C 0.47981(11) 0.35783(10) 0.78882(6) 0.0282(4) Uani 1 4 d . . .
C12 C 0.39695(11) 0.37370(10) 0.75946(6) 0.0268(3) Uani 1 4 d . . .
C13 C 0.39559(11) 0.37198(9) 0.71297(6) 0.0246(3) Uani 1 4 d . . .
C14 C 0.23890(11) 0.42040(10) 0.67102(6) 0.0310(4) Uani 1 4 d . . .
C15 C 0.20652(12) 0.46825(11) 0.70404(7) 0.0363(4) Uani 1 4 d . . .
C17 C 0.17390(13) 0.42337(12) 0.62949(7) 0.0414(5) Uani 1 4 d . . .
C19 C 0.48510(13) 0.35563(13) 0.83889(6) 0.0386(4) Uani 1 4 d . . .
C20 C 0.64084(11) 0.32158(10) 0.80176(6) 0.0267(3) Uani 1 4 d . . .
C21 C 0.70564(11) 0.29933(10) 0.82865(6) 0.0270(3) Uani 1 4 d . . .
C22 C 0.77729(11) 0.26789(10) 0.86203(6) 0.0271(3) Uani 1 4 d . . .
C23 C 0.79779(12) 0.30207(10) 0.90474(6) 0.0324(4) Uani 1 4 d . . .
C24 C 0.86203(13) 0.26870(11) 0.93842(6) 0.0380(4) Uani 1 4 d . . .
C25 C 0.90712(11) 0.19686(12) 0.93105(7) 0.0365(4) Uani 1 4 d . . .
C26 C 0.88592(12) 0.16231(12) 0.88788(7) 0.0368(4) Uani 1 4 d . . .
C27 C 0.82390(12) 0.19769(11) 0.85420(6) 0.0337(4) Uani 1 4 d . . .
C29 C 0.9889(2) 0.19755(17) 1.00839(10) 0.0901(12) Uani 1 4 d . . .
C30 C 1.01341(14) 0.08710(15) 0.95758(9) 0.0558(6) Uani 1 4 d . . .
C31 C 0.31477(11) 0.38296(10) 0.78016(6) 0.0284(4) Uani 1 4 d . . .
C32 C 0.24993(12) 0.32251(10) 0.77576(6) 0.0313(4) Uani 1 4 d . . .
C33 C 0.17781(13) 0.32593(11) 0.79890(7) 0.0350(4) Uani 1 4 d . . .
C34 C 0.16810(13) 0.39067(11) 0.82698(6) 0.0350(4) Uani 1 4 d . . .
C35 C 0.23295(13) 0.45180(11) 0.83064(7) 0.0367(4) Uani 1 4 d . . .
C36 C 0.30503(12) 0.44805(11) 0.80824(6) 0.0339(4) Uani 1 4 d . . .
C37 C 0.08873(14) 0.39721(12) 0.85251(7) 0.0415(5) Uani 1 4 d . . .
C38 C 0.03494(17) 0.31951(15) 0.85121(10) 0.0586(6) Uani 1 4 d . . .
C39 C 0.12481(17) 0.41777(17) 0.90217(8) 0.0582(6) Uani 1 4 d . . .
C40 C 0.02630(15) 0.46510(15) 0.83146(8) 0.0505(5) Uani 1 4 d . . .
C41 C 0.64413(11) 0.32499(10) 0.70834(5) 0.0249(3) Uani 1 4 d . . .
C42 C 0.68971(13) 0.38867(11) 0.69276(7) 0.0345(4) Uani 1 4 d . . .
C43 C 0.77300(14) 0.37672(12) 0.67994(7) 0.0412(4) Uani 1 4 d . . .
C44 C 0.81369(13) 0.30089(12) 0.68219(7) 0.0384(4) Uani 1 4 d . . .
C45 C 0.76697(13) 0.23749(11) 0.69752(6) 0.0361(4) Uani 1 4 d . . .
C46 C 0.68417(12) 0.24901(10) 0.71043(6) 0.0310(4) Uani 1 4 d . . .
C47 C 0.90808(15) 0.28920(16) 0.66997(9) 0.0562(6) Uani 1 4 d . . .
C48 C 0.9181(3) 0.3337(4) 0.63004(16) 0.141(2) Uani 1 4 d . . .
C49 C 0.9790(2) 0.3268(5) 0.70722(15) 0.171(3) Uani 1 4 d . . .
C50 C 0.9394(3) 0.2045(3) 0.6729(3) 0.168(3) Uani 1 4 d . . .
C51 C 0.31256(11) 0.12803(9) 0.85836(5) 0.0244(3) Uani 1 4 d . . .
C52 C 0.21894(11) 0.11106(10) 0.83451(6) 0.0286(4) Uani 1 4 d . . .
C53 C 0.13901(13) 0.10018(14) 0.85095(7) 0.0432(5) Uani 1 4 d . . .
C54 C 0.05994(13) 0.08374(16) 0.82072(8) 0.0504(6) Uani 1 4 d . . .
C55 C 0.05945(13) 0.07997(14) 0.77514(7) 0.0433(5) Uani 1 4 d . . .
C56 C 0.13930(12) 0.08918(11) 0.75835(6) 0.0325(4) Uani 1 4 d . . .
C57 C 0.21957(11) 0.10329(9) 0.78848(6) 0.0256(3) Uani 1 4 d . . .
C58 C 0.31455(11) 0.10735(9) 0.78223(5) 0.0227(3) Uani 1 4 d . . .
C59 C 0.34983(11) 0.10301(9) 0.74341(5) 0.0227(3) Uani 1 4 d . . .
C60 C 0.44535(11) 0.10197(9) 0.74733(5) 0.0240(3) Uani 1 4 d . . .
C61 C 0.50310(11) 0.10019(9) 0.78987(5) 0.0233(3) Uani 1 4 d . . .
C62 C 0.46624(10) 0.10563(9) 0.82921(5) 0.0221(3) Uani 1 4 d . . .
C63 C 0.37178(10) 0.11375(9) 0.82509(5) 0.0216(3) Uani 1 4 d . . .
C64 C 0.33111(11) 0.16244(10) 0.90006(6) 0.0273(3) Uani 1 4 d . . .
C65 C 0.41666(12) 0.18721(10) 0.92594(6) 0.0303(4) Uani 1 4 d . . .
C67 C 0.26058(12) 0.18430(12) 0.92433(6) 0.0364(4) Uani 1 4 d . . .
C69 C 0.48051(11) 0.09997(10) 0.70668(6) 0.0276(4) Uani 1 4 d . . .
C70 C 0.49992(12) 0.10160(10) 0.66965(6) 0.0292(4) Uani 1 4 d . . .
C71 C 0.50998(12) 0.10232(10) 0.62380(6) 0.0297(4) Uani 1 4 d . . .
C72 C 0.59166(12) 0.11932(10) 0.60955(6) 0.0308(4) Uani 1 4 d . . .
C73 C 0.59608(12) 0.12154(10) 0.56436(6) 0.0322(4) Uani 1 4 d . . .
C74 C 0.51958(13) 0.10586(10) 0.53104(6) 0.0311(4) Uani 1 4 d . . .
C75 C 0.43743(13) 0.08998(11) 0.54563(6) 0.0341(4) Uani 1 4 d . . .
C76 C 0.43316(13) 0.08830(11) 0.59056(6) 0.0336(4) Uani 1 4 d . . .
C78 C 0.60600(15) 0.12500(13) 0.47072(7) 0.0442(5) Uani 1 4 d . . .
C79 C 0.44058(16) 0.09506(13) 0.45307(7) 0.0444(5) Uani 1 4 d . . .
C80 C 0.52638(10) 0.09548(9) 0.87371(5) 0.0230(3) Uani 1 4 d . . .
C81 C 0.60143(11) 0.14561(10) 0.88723(6) 0.0274(3) Uani 1 4 d . . .
C82 C 0.65684(11) 0.13534(10) 0.92854(6) 0.0282(4) Uani 1 4 d . . .
C83 C 0.64030(11) 0.07502(10) 0.95832(6) 0.0266(3) Uani 1 4 d . . .
C84 C 0.56727(11) 0.02396(10) 0.94409(6) 0.0269(3) Uani 1 4 d . . .
C85 C 0.51121(11) 0.03389(9) 0.90245(5) 0.0253(3) Uani 1 4 d . . .
C86 C 0.70095(11) 0.06902(11) 1.00497(6) 0.0311(4) Uani 1 4 d . . .
C87 C 0.79512(15) 0.0471(2) 0.99988(9) 0.0733(9) Uani 1 4 d . . .
C88 C 0.7025(3) 0.1503(2) 1.02768(10) 0.0984(14) Uani 1 4 d . . .
C89 C 0.6674(3) 0.0069(3) 1.03382(10) 0.1189(18) Uani 1 4 d . . .
C90 C 0.29181(11) 0.09822(9) 0.69787(5) 0.0239(3) Uani 1 4 d . . .
C91 C 0.26539(14) 0.16748(10) 0.67314(6) 0.0377(4) Uani 1 4 d . . .
C92 C 0.21333(15) 0.16281(11) 0.63051(6) 0.0417(5) Uani 1 4 d . . .
C93 C 0.18706(12) 0.08907(10) 0.61020(6) 0.0290(4) Uani 1 4 d . . .
C94 C 0.21249(11) 0.02032(10) 0.63555(6) 0.0291(4) Uani 1 4 d . . .
C95 C 0.26403(12) 0.02439(10) 0.67849(6) 0.0286(4) Uani 1 4 d . . .
C96 C 0.13183(13) 0.08602(11) 0.56218(6) 0.0366(4) Uani 1 4 d . . .
C97 C 0.17088(14) 0.14443(16) 0.53202(7) 0.0503(5) Uani 1 4 d . . .
C98 C 0.03393(14) 0.11081(15) 0.56415(8) 0.0508(5) Uani 1 4 d . . .
C99 C 0.1288(2) 0.00117(16) 0.54262(8) 0.0747(9) Uani 1 4 d . . .
C100 C 0.60326(11) 0.08928(10) 0.79131(6) 0.0289(4) Uani 1 4 d . . .
H3 H 0.25195 0.35141 0.57989 0.0424 Uiso 1 4 calc R . .
H4 H 0.33861 0.30499 0.52844 0.0458 Uiso 1 4 calc R . .
H5 H 0.49344 0.28484 0.55006 0.0421 Uiso 1 4 calc R . .
H6 H 0.56562 0.30626 0.62475 0.0353 Uiso 1 4 calc R . .
H10A H 0.61274 0.06006 0.76441 0.0347 Uiso 1 4 calc R . .
H10B H 0.62963 0.05837 0.81818 0.0347 Uiso 1 4 calc R . .
H10C H 0.63259 0.14229 0.79228 0.0347 Uiso 1 4 calc R . .
H19A H 0.42665 0.33803 0.84556 0.0464 Uiso 1 4 calc R . .
H19B H 0.49946 0.40969 0.85138 0.0464 Uiso 1 4 calc R . .
H19C H 0.53263 0.31775 0.85238 0.0464 Uiso 1 4 calc R . .
H23 H 0.76677 0.34959 0.91088 0.0389 Uiso 1 4 calc R . .
H24 H 0.87591 0.29457 0.96688 0.0456 Uiso 1 4 calc R . .
H26 H 0.91497 0.11362 0.88187 0.0442 Uiso 1 4 calc R . .
H27 H 0.81254 0.17401 0.82511 0.0405 Uiso 1 4 calc R . .
H29A H 0.93303 0.20838 1.01973 0.1081 Uiso 1 4 calc R . .
H29B H 1.02109 0.24842 1.00601 0.1081 Uiso 1 4 calc R . .
H29C H 1.02776 0.16118 1.02914 0.1081 Uiso 1 4 calc R . .
H30A H 1.05564 0.09786 0.93717 0.0669 Uiso 1 4 calc R . .
H30B H 0.96901 0.04645 0.94419 0.0669 Uiso 1 4 calc R . .
H30C H 1.04717 0.067 0.98632 0.0669 Uiso 1 4 calc R . .
H32 H 0.25465 0.27786 0.75663 0.0376 Uiso 1 4 calc R . .
H33 H 0.1346 0.28338 0.79545 0.0420 Uiso 1 4 calc R . .
H35 H 0.22738 0.49729 0.84906 0.0440 Uiso 1 4 calc R . .
H36 H 0.34862 0.49032 0.81197 0.0406 Uiso 1 4 calc R . .
H38A H 0.00643 0.30744 0.82009 0.0703 Uiso 1 4 calc R . .
H38B H -0.01208 0.32562 0.86953 0.0703 Uiso 1 4 calc R . .
H38C H 0.07568 0.27521 0.86317 0.0703 Uiso 1 4 calc R . .
H39A H 0.16702 0.37559 0.91571 0.0698 Uiso 1 4 calc R . .
H39B H 0.07397 0.42102 0.91828 0.0698 Uiso 1 4 calc R . .
H39C H 0.15642 0.46981 0.90417 0.0698 Uiso 1 4 calc R . .
H40A H -0.02438 0.47056 0.84753 0.0606 Uiso 1 4 calc R . .
H40B H 0.00277 0.45251 0.79981 0.0606 Uiso 1 4 calc R . .
H40C H 0.0604 0.51587 0.83351 0.0606 Uiso 1 4 calc R . .
H42 H 0.66368 0.44114 0.69083 0.0414 Uiso 1 4 calc R . .
H43 H 0.80288 0.42136 0.66939 0.0495 Uiso 1 4 calc R . .
H45 H 0.79256 0.18485 0.69917 0.0433 Uiso 1 4 calc R . .
H46 H 0.65418 0.20434 0.72088 0.0372 Uiso 1 4 calc R . .
H48A H 0.87384 0.314 0.60434 0.1691 Uiso 1 4 calc R . .
H48B H 0.97957 0.32605 0.62414 0.1691 Uiso 1 4 calc R . .
H48C H 0.90757 0.39128 0.63461 0.1691 Uiso 1 4 calc R . .
H49A H 0.95706 0.37928 0.71576 0.2056 Uiso 1 4 calc R . .
H49B H 1.03598 0.33437 0.6963 0.2056 Uiso 1 4 calc R . .
H49C H 0.98935 0.29101 0.73344 0.2056 Uiso 1 4 calc R . .
H50A H 1.00302 0.20237 0.66947 0.2013 Uiso 1 4 calc R . .
H50B H 0.90226 0.17289 0.64888 0.2013 Uiso 1 4 calc R . .
H50C H 0.93354 0.18205 0.70214 0.2013 Uiso 1 4 calc R . .
H53 H 0.13878 0.10397 0.88225 0.0519 Uiso 1 4 calc R . .
H54 H 0.00518 0.07492 0.83151 0.0605 Uiso 1 4 calc R . .
H55 H 0.00387 0.07096 0.75491 0.0520 Uiso 1 4 calc R . .
H56 H 0.13881 0.08587 0.72697 0.0390 Uiso 1 4 calc R . .
H72 H 0.64484 0.12948 0.63129 0.0370 Uiso 1 4 calc R . .
H73 H 0.65217 0.13396 0.55565 0.0387 Uiso 1 4 calc R . .
H75 H 0.38399 0.08025 0.52399 0.0409 Uiso 1 4 calc R . .
H76 H 0.37674 0.07737 0.59931 0.0403 Uiso 1 4 calc R . .
H78A H 0.65621 0.09226 0.48673 0.0530 Uiso 1 4 calc R . .
H78B H 0.6194 0.18234 0.47659 0.0530 Uiso 1 4 calc R . .
H78C H 0.59838 0.1146 0.43836 0.0530 Uiso 1 4 calc R . .
H79A H 0.39931 0.13977 0.45604 0.0533 Uiso 1 4 calc R . .
H79B H 0.41137 0.04373 0.45797 0.0533 Uiso 1 4 calc R . .
H79C H 0.45518 0.09561 0.42283 0.0533 Uiso 1 4 calc R . .
H81 H 0.61436 0.18719 0.86774 0.0328 Uiso 1 4 calc R . .
H82 H 0.70753 0.17008 0.937 0.0338 Uiso 1 4 calc R . .
H84 H 0.55537 -0.01864 0.9632 0.0323 Uiso 1 4 calc R . .
H85 H 0.46176 -0.00202 0.89353 0.0304 Uiso 1 4 calc R . .
H87A H 0.79406 -0.00464 0.98403 0.0880 Uiso 1 4 calc R . .
H87B H 0.83375 0.04233 1.02966 0.0880 Uiso 1 4 calc R . .
H87C H 0.81932 0.0891 0.9826 0.0880 Uiso 1 4 calc R . .
H88A H 0.74436 0.14848 1.05668 0.1181 Uiso 1 4 calc R . .
H88B H 0.64145 0.16366 1.03254 0.1181 Uiso 1 4 calc R . .
H88C H 0.72284 0.1916 1.00856 0.1181 Uiso 1 4 calc R . .
H89A H 0.70303 0.0099 1.0644 0.1426 Uiso 1 4 calc R . .
H89B H 0.67393 -0.04696 1.02138 0.1426 Uiso 1 4 calc R . .
H89C H 0.60338 0.01706 1.03459 0.1426 Uiso 1 4 calc R . .
H91 H 0.28335 0.21885 0.68569 0.0452 Uiso 1 4 calc R . .
H92 H 0.19496 0.21129 0.61461 0.0500 Uiso 1 4 calc R . .
H94 H 0.19405 -0.03103 0.62311 0.0350 Uiso 1 4 calc R . .
H95 H 0.28053 -0.02397 0.69486 0.0344 Uiso 1 4 calc R . .
H97A H 0.1342 0.14273 0.50165 0.0604 Uiso 1 4 calc R . .
H97B H 0.23345 0.12893 0.53086 0.0604 Uiso 1 4 calc R . .
H97C H 0.17015 0.19928 0.5441 0.0604 Uiso 1 4 calc R . .
H98A H -0.00311 0.10851 0.53388 0.0610 Uiso 1 4 calc R . .
H98B H 0.03351 0.16597 0.57584 0.0610 Uiso 1 4 calc R . .
H98C H 0.00896 0.07376 0.58397 0.0610 Uiso 1 4 calc R . .
H99A H 0.19002 -0.0152 0.53939 0.0897 Uiso 1 4 calc R . .
H99B H 0.08873 0.00056 0.51309 0.0897 Uiso 1 4 calc R . .
H99C H 0.10564 -0.03647 0.56279 0.0897 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N16 C15 1.155(3) yes . .
N18 C17 1.147(3) yes . .
N28 C25 1.371(2) yes . .
N28 C29 1.430(3) yes . .
N28 C30 1.441(3) yes . .
N66 C65 1.148(2) yes . .
N68 C67 1.149(3) yes . .
N77 C74 1.370(2) yes . .
N77 C78 1.447(3) yes . .
N77 C79 1.451(3) yes . .
C1 C2 1.483(3) yes . .
C1 C13 1.482(2) yes . .
C1 C14 1.372(2) yes . .
C2 C3 1.396(2) yes . .
C2 C7 1.406(2) yes . .
C3 C4 1.387(3) yes . .
C4 C5 1.380(3) yes . .
C5 C6 1.392(2) yes . .
C6 C7 1.390(3) yes . .
C7 C8 1.475(2) yes . .
C8 C9 1.383(2) yes . .
C8 C13 1.423(2) yes . .
C9 C10 1.415(2) yes . .
C9 C41 1.492(2) yes . .
C10 C11 1.406(3) yes . .
C10 C20 1.435(2) yes . .
C11 C12 1.412(2) yes . .
C11 C19 1.503(3) yes . .
C12 C13 1.404(3) yes . .
C12 C31 1.491(3) yes . .
C14 C15 1.429(3) yes . .
C14 C17 1.441(2) yes . .
C20 C21 1.204(2) yes . .
C21 C22 1.430(2) yes . .
C22 C23 1.392(2) yes . .
C22 C27 1.399(3) yes . .
C23 C24 1.381(2) yes . .
C24 C25 1.407(3) yes . .
C25 C26 1.408(3) yes . .
C26 C27 1.377(2) yes . .
C31 C32 1.385(2) yes . .
C31 C36 1.397(3) yes . .
C32 C33 1.395(3) yes . .
C33 C34 1.392(3) yes . .
C34 C35 1.394(3) yes . .
C34 C37 1.539(3) yes . .
C35 C36 1.380(3) yes . .
C37 C38 1.515(3) yes . .
C37 C39 1.538(3) yes . .
C37 C40 1.525(3) yes . .
C41 C42 1.386(3) yes . .
C41 C46 1.391(2) yes . .
C42 C43 1.390(3) yes . .
C43 C44 1.392(3) yes . .
C44 C45 1.389(3) yes . .
C44 C47 1.541(3) yes . .
C45 C46 1.383(3) yes . .
C47 C48 1.447(6) yes . .
C47 C49 1.532(5) yes . .
C47 C50 1.476(6) yes . .
C51 C52 1.482(2) yes . .
C51 C63 1.480(2) yes . .
C51 C64 1.366(2) yes . .
C52 C53 1.393(3) yes . .
C52 C57 1.401(3) yes . .
C53 C54 1.384(3) yes . .
C54 C55 1.380(3) yes . .
C55 C56 1.394(3) yes . .
C56 C57 1.389(2) yes . .
C57 C58 1.473(2) yes . .
C58 C59 1.377(2) yes . .
C58 C63 1.420(2) yes . .
C59 C60 1.416(2) yes . .
C59 C90 1.489(2) yes . .
C60 C61 1.412(2) yes . .
C60 C69 1.426(3) yes . .
C61 C62 1.406(2) yes . .
C61 C100 1.506(2) yes . .
C62 C63 1.406(2) yes . .
C62 C80 1.485(2) yes . .
C64 C65 1.434(2) yes . .
C64 C67 1.442(3) yes . .
C69 C70 1.210(3) yes . .
C70 C71 1.424(3) yes . .
C71 C72 1.401(3) yes . .
C71 C76 1.401(2) yes . .
C72 C73 1.382(3) yes . .
C73 C74 1.404(2) yes . .
C74 C75 1.409(3) yes . .
C75 C76 1.374(3) yes . .
C80 C81 1.397(2) yes . .
C80 C85 1.386(2) yes . .
C81 C82 1.377(2) yes . .
C82 C83 1.398(3) yes . .
C83 C84 1.388(2) yes . .
C83 C86 1.534(2) yes . .
C84 C85 1.389(2) yes . .
C86 C87 1.494(3) yes . .
C86 C88 1.510(4) yes . .
C86 C89 1.496(5) yes . .
C90 C91 1.387(2) yes . .
C90 C95 1.386(2) yes . .
C91 C92 1.381(2) yes . .
C92 C93 1.391(2) yes . .
C93 C94 1.386(2) yes . .
C93 C96 1.534(2) yes . .
C94 C95 1.385(2) yes . .
C96 C97 1.520(3) yes . .
C96 C98 1.537(3) yes . .
C96 C99 1.522(3) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C48 H48A 0.980 no . .
C48 H48B 0.980 no . .
C48 H48C 0.980 no . .
C49 H49A 0.980 no . .
C49 H49B 0.980 no . .
C49 H49C 0.980 no . .
C50 H50A 0.980 no . .
C50 H50B 0.980 no . .
C50 H50C 0.980 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C72 H72 0.950 no . .
C73 H73 0.950 no . .
C75 H75 0.950 no . .
C76 H76 0.950 no . .
C78 H78A 0.980 no . .
C78 H78B 0.980 no . .
C78 H78C 0.980 no . .
C79 H79A 0.980 no . .
C79 H79B 0.980 no . .
C79 H79C 0.980 no . .
C81 H81 0.950 no . .
C82 H82 0.950 no . .
C84 H84 0.950 no . .
C85 H85 0.950 no . .
C87 H87A 0.980 no . .
C87 H87B 0.980 no . .
C87 H87C 0.980 no . .
C88 H88A 0.980 no . .
C88 H88B 0.980 no . .
C88 H88C 0.980 no . .
C89 H89A 0.980 no . .
C89 H89B 0.980 no . .
C89 H89C 0.980 no . .
C91 H91 0.950 no . .
C92 H92 0.950 no . .
C94 H94 0.950 no . .
C95 H95 0.950 no . .
C97 H97A 0.980 no . .
C97 H97B 0.980 no . .
C97 H97C 0.980 no . .
C98 H98A 0.980 no . .
C98 H98B 0.980 no . .
C98 H98C 0.980 no . .
C99 H99A 0.980 no . .
C99 H99B 0.980 no . .
C99 H99C 0.980 no . .
C100 H10A 0.980 no . .
C100 H10B 0.980 no . .
C100 H10C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C25 N28 C29 120.5(2) yes . . .
C25 N28 C30 121.40(18) yes . . .
C29 N28 C30 117.98(19) yes . . .
C74 N77 C78 120.72(16) yes . . .
C74 N77 C79 119.97(18) yes . . .
C78 N77 C79 118.42(16) yes . . .
C2 C1 C13 106.38(14) yes . . .
C2 C1 C14 123.65(15) yes . . .
C13 C1 C14 129.60(17) yes . . .
C1 C2 C3 131.97(16) yes . . .
C1 C2 C7 108.36(14) yes . . .
C3 C2 C7 119.66(17) yes . . .
C2 C3 C4 119.05(17) yes . . .
C3 C4 C5 121.00(16) yes . . .
C4 C5 C6 120.84(19) yes . . .
C5 C6 C7 118.64(16) yes . . .
C2 C7 C6 120.78(14) yes . . .
C2 C7 C8 108.23(15) yes . . .
C6 C7 C8 130.87(15) yes . . .
C7 C8 C9 129.43(16) yes . . .
C7 C8 C13 108.84(13) yes . . .
C9 C8 C13 121.52(15) yes . . .
C8 C9 C10 117.54(15) yes . . .
C8 C9 C41 123.44(14) yes . . .
C10 C9 C41 119.02(13) yes . . .
C9 C10 C11 121.82(14) yes . . .
C9 C10 C20 118.99(16) yes . . .
C11 C10 C20 119.07(15) yes . . .
C10 C11 C12 120.10(16) yes . . .
C10 C11 C19 118.91(14) yes . . .
C12 C11 C19 120.96(16) yes . . .
C11 C12 C13 118.31(16) yes . . .
C11 C12 C31 117.04(16) yes . . .
C13 C12 C31 124.35(14) yes . . .
C1 C13 C8 107.21(15) yes . . .
C1 C13 C12 132.16(16) yes . . .
C8 C13 C12 120.50(14) yes . . .
C1 C14 C15 128.96(16) yes . . .
C1 C14 C17 121.52(17) yes . . .
C15 C14 C17 109.16(15) yes . . .
N16 C15 C14 168.3(2) yes . . .
N18 C17 C14 176.2(2) yes . . .
C10 C20 C21 174.11(19) yes . . .
C20 C21 C22 174.86(19) yes . . .
C21 C22 C23 121.03(16) yes . . .
C21 C22 C27 121.10(16) yes . . .
C23 C22 C27 117.64(15) yes . . .
C22 C23 C24 121.74(16) yes . . .
C23 C24 C25 120.75(17) yes . . .
N28 C25 C24 121.24(18) yes . . .
N28 C25 C26 121.43(18) yes . . .
C24 C25 C26 117.30(16) yes . . .
C25 C26 C27 121.29(18) yes . . .
C22 C27 C26 121.21(17) yes . . .
C12 C31 C32 120.40(16) yes . . .
C12 C31 C36 121.55(15) yes . . .
C32 C31 C36 117.72(17) yes . . .
C31 C32 C33 121.25(17) yes . . .
C32 C33 C34 121.11(17) yes . . .
C33 C34 C35 117.19(19) yes . . .
C33 C34 C37 122.63(17) yes . . .
C35 C34 C37 120.17(17) yes . . .
C34 C35 C36 121.81(18) yes . . .
C31 C36 C35 120.91(17) yes . . .
C34 C37 C38 112.65(18) yes . . .
C34 C37 C39 109.98(17) yes . . .
C34 C37 C40 108.33(17) yes . . .
C38 C37 C39 107.6(2) yes . . .
C38 C37 C40 109.42(18) yes . . .
C39 C37 C40 108.81(19) yes . . .
C9 C41 C42 120.45(15) yes . . .
C9 C41 C46 121.60(15) yes . . .
C42 C41 C46 117.87(17) yes . . .
C41 C42 C43 120.84(17) yes . . .
C42 C43 C44 121.57(19) yes . . .
C43 C44 C45 117.01(19) yes . . .
C43 C44 C47 121.04(19) yes . . .
C45 C44 C47 121.90(19) yes . . .
C44 C45 C46 121.71(17) yes . . .
C41 C46 C45 121.00(16) yes . . .
C44 C47 C48 112.3(2) yes . . .
C44 C47 C49 108.4(2) yes . . .
C44 C47 C50 113.7(3) yes . . .
C48 C47 C49 104.0(3) yes . . .
C48 C47 C50 116.9(4) yes . . .
C49 C47 C50 100.0(4) yes . . .
C52 C51 C63 105.81(13) yes . . .
C52 C51 C64 122.77(16) yes . . .
C63 C51 C64 130.58(15) yes . . .
C51 C52 C53 130.65(17) yes . . .
C51 C52 C57 108.72(15) yes . . .
C53 C52 C57 120.59(15) yes . . .
C52 C53 C54 118.6(2) yes . . .
C53 C54 C55 121.0(2) yes . . .
C54 C55 C56 120.96(17) yes . . .
C55 C56 C57 118.56(17) yes . . .
C52 C57 C56 120.22(17) yes . . .
C52 C57 C58 108.00(13) yes . . .
C56 C57 C58 131.65(17) yes . . .
C57 C58 C59 129.89(14) yes . . .
C57 C58 C63 108.72(14) yes . . .
C59 C58 C63 121.35(15) yes . . .
C58 C59 C60 118.20(13) yes . . .
C58 C59 C90 122.77(15) yes . . .
C60 C59 C90 119.02(15) yes . . .
C59 C60 C61 121.09(15) yes . . .
C59 C60 C69 117.31(13) yes . . .
C61 C60 C69 121.57(15) yes . . .
C60 C61 C62 119.98(15) yes . . .
C60 C61 C100 117.94(15) yes . . .
C62 C61 C100 122.04(13) yes . . .
C61 C62 C63 118.66(13) yes . . .
C61 C62 C80 119.53(14) yes . . .
C63 C62 C80 121.59(14) yes . . .
C51 C63 C58 107.22(13) yes . . .
C51 C63 C62 132.64(13) yes . . .
C58 C63 C62 120.14(15) yes . . .
C51 C64 C65 129.23(17) yes . . .
C51 C64 C67 122.20(15) yes . . .
C65 C64 C67 108.47(15) yes . . .
N66 C65 C64 167.5(2) yes . . .
N68 C67 C64 174.64(19) yes . . .
C60 C69 C70 171.94(17) yes . . .
C69 C70 C71 172.25(18) yes . . .
C70 C71 C72 123.99(15) yes . . .
C70 C71 C76 118.46(17) yes . . .
C72 C71 C76 117.50(17) yes . . .
C71 C72 C73 121.03(15) yes . . .
C72 C73 C74 121.52(18) yes . . .
N77 C74 C73 122.52(18) yes . . .
N77 C74 C75 120.40(16) yes . . .
C73 C74 C75 117.07(17) yes . . .
C74 C75 C76 121.24(16) yes . . .
C71 C76 C75 121.61(19) yes . . .
C62 C80 C81 121.27(14) yes . . .
C62 C80 C85 120.63(13) yes . . .
C81 C80 C85 118.06(13) yes . . .
C80 C81 C82 120.66(16) yes . . .
C81 C82 C83 121.60(15) yes . . .
C82 C83 C84 117.36(15) yes . . .
C82 C83 C86 119.58(14) yes . . .
C84 C83 C86 123.04(16) yes . . .
C83 C84 C85 121.30(16) yes . . .
C80 C85 C84 120.95(14) yes . . .
C83 C86 C87 109.34(17) yes . . .
C83 C86 C88 108.53(17) yes . . .
C83 C86 C89 112.07(17) yes . . .
C87 C86 C88 109.2(2) yes . . .
C87 C86 C89 108.6(2) yes . . .
C88 C86 C89 109.0(2) yes . . .
C59 C90 C91 120.99(14) yes . . .
C59 C90 C95 121.11(14) yes . . .
C91 C90 C95 117.89(14) yes . . .
C90 C91 C92 120.90(15) yes . . .
C91 C92 C93 121.80(16) yes . . .
C92 C93 C94 116.75(15) yes . . .
C92 C93 C96 120.43(15) yes . . .
C94 C93 C96 122.82(15) yes . . .
C93 C94 C95 121.85(15) yes . . .
C90 C95 C94 120.77(15) yes . . .
C93 C96 C97 110.33(15) yes . . .
C93 C96 C98 107.83(16) yes . . .
C93 C96 C99 111.77(16) yes . . .
C97 C96 C98 109.33(17) yes . . .
C97 C96 C99 109.93(19) yes . . .
C98 C96 C99 107.57(19) yes . . .
C2 C3 H3 120.493 no . . .
C4 C3 H3 120.453 no . . .
C3 C4 H4 119.488 no . . .
C5 C4 H4 119.513 no . . .
C4 C5 H5 119.572 no . . .
C6 C5 H5 119.583 no . . .
C5 C6 H6 120.669 no . . .
C7 C6 H6 120.691 no . . .
C11 C19 H19A 109.471 no . . .
C11 C19 H19B 109.477 no . . .
C11 C19 H19C 109.487 no . . .
H19A C19 H19B 109.458 no . . .
H19A C19 H19C 109.472 no . . .
H19B C19 H19C 109.463 no . . .
C22 C23 H23 119.125 no . . .
C24 C23 H23 119.135 no . . .
C23 C24 H24 119.616 no . . .
C25 C24 H24 119.632 no . . .
C25 C26 H26 119.351 no . . .
C27 C26 H26 119.355 no . . .
C22 C27 H27 119.389 no . . .
C26 C27 H27 119.397 no . . .
N28 C29 H29A 109.472 no . . .
N28 C29 H29B 109.466 no . . .
N28 C29 H29C 109.473 no . . .
H29A C29 H29B 109.479 no . . .
H29A C29 H29C 109.472 no . . .
H29B C29 H29C 109.466 no . . .
N28 C30 H30A 109.475 no . . .
N28 C30 H30B 109.463 no . . .
N28 C30 H30C 109.471 no . . .
H30A C30 H30B 109.476 no . . .
H30A C30 H30C 109.480 no . . .
H30B C30 H30C 109.463 no . . .
C31 C32 H32 119.386 no . . .
C33 C32 H32 119.364 no . . .
C32 C33 H33 119.454 no . . .
C34 C33 H33 119.440 no . . .
C34 C35 H35 119.091 no . . .
C36 C35 H35 119.100 no . . .
C31 C36 H36 119.549 no . . .
C35 C36 H36 119.545 no . . .
C37 C38 H38A 109.467 no . . .
C37 C38 H38B 109.474 no . . .
C37 C38 H38C 109.480 no . . .
H38A C38 H38B 109.482 no . . .
H38A C38 H38C 109.462 no . . .
H38B C38 H38C 109.463 no . . .
C37 C39 H39A 109.488 no . . .
C37 C39 H39B 109.474 no . . .
C37 C39 H39C 109.470 no . . .
H39A C39 H39B 109.457 no . . .
H39A C39 H39C 109.469 no . . .
H39B C39 H39C 109.469 no . . .
C37 C40 H40A 109.481 no . . .
C37 C40 H40B 109.472 no . . .
C37 C40 H40C 109.462 no . . .
H40A C40 H40B 109.466 no . . .
H40A C40 H40C 109.474 no . . .
H40B C40 H40C 109.472 no . . .
C41 C42 H42 119.577 no . . .
C43 C42 H42 119.586 no . . .
C42 C43 H43 119.206 no . . .
C44 C43 H43 119.225 no . . .
C44 C45 H45 119.143 no . . .
C46 C45 H45 119.150 no . . .
C41 C46 H46 119.497 no . . .
C45 C46 H46 119.504 no . . .
C47 C48 H48A 109.464 no . . .
C47 C48 H48B 109.462 no . . .
C47 C48 H48C 109.469 no . . .
H48A C48 H48B 109.480 no . . .
H48A C48 H48C 109.477 no . . .
H48B C48 H48C 109.475 no . . .
C47 C49 H49A 109.465 no . . .
C47 C49 H49B 109.480 no . . .
C47 C49 H49C 109.476 no . . .
H49A C49 H49B 109.464 no . . .
H49A C49 H49C 109.462 no . . .
H49B C49 H49C 109.480 no . . .
C47 C50 H50A 109.468 no . . .
C47 C50 H50B 109.467 no . . .
C47 C50 H50C 109.480 no . . .
H50A C50 H50B 109.469 no . . .
H50A C50 H50C 109.465 no . . .
H50B C50 H50C 109.478 no . . .
C52 C53 H53 120.709 no . . .
C54 C53 H53 120.721 no . . .
C53 C54 H54 119.509 no . . .
C55 C54 H54 119.510 no . . .
C54 C55 H55 119.509 no . . .
C56 C55 H55 119.530 no . . .
C55 C56 H56 120.714 no . . .
C57 C56 H56 120.730 no . . .
C71 C72 H72 119.480 no . . .
C73 C72 H72 119.486 no . . .
C72 C73 H73 119.231 no . . .
C74 C73 H73 119.246 no . . .
C74 C75 H75 119.384 no . . .
C76 C75 H75 119.380 no . . .
C71 C76 H76 119.194 no . . .
C75 C76 H76 119.194 no . . .
N77 C78 H78A 109.476 no . . .
N77 C78 H78B 109.468 no . . .
N77 C78 H78C 109.469 no . . .
H78A C78 H78B 109.479 no . . .
H78A C78 H78C 109.462 no . . .
H78B C78 H78C 109.473 no . . .
N77 C79 H79A 109.475 no . . .
N77 C79 H79B 109.470 no . . .
N77 C79 H79C 109.465 no . . .
H79A C79 H79B 109.482 no . . .
H79A C79 H79C 109.472 no . . .
H79B C79 H79C 109.464 no . . .
C80 C81 H81 119.675 no . . .
C82 C81 H81 119.665 no . . .
C81 C82 H82 119.193 no . . .
C83 C82 H82 119.202 no . . .
C83 C84 H84 119.363 no . . .
C85 C84 H84 119.335 no . . .
C80 C85 H85 119.518 no . . .
C84 C85 H85 119.537 no . . .
C86 C87 H87A 109.478 no . . .
C86 C87 H87B 109.473 no . . .
C86 C87 H87C 109.465 no . . .
H87A C87 H87B 109.482 no . . .
H87A C87 H87C 109.458 no . . .
H87B C87 H87C 109.471 no . . .
C86 C88 H88A 109.478 no . . .
C86 C88 H88B 109.467 no . . .
C86 C88 H88C 109.475 no . . .
H88A C88 H88B 109.472 no . . .
H88A C88 H88C 109.465 no . . .
H88B C88 H88C 109.469 no . . .
C86 C89 H89A 109.476 no . . .
C86 C89 H89B 109.477 no . . .
C86 C89 H89C 109.467 no . . .
H89A C89 H89B 109.478 no . . .
H89A C89 H89C 109.464 no . . .
H89B C89 H89C 109.465 no . . .
C90 C91 H91 119.565 no . . .
C92 C91 H91 119.537 no . . .
C91 C92 H92 119.111 no . . .
C93 C92 H92 119.094 no . . .
C93 C94 H94 119.061 no . . .
C95 C94 H94 119.088 no . . .
C90 C95 H95 119.604 no . . .
C94 C95 H95 119.629 no . . .
C96 C97 H97A 109.463 no . . .
C96 C97 H97B 109.477 no . . .
C96 C97 H97C 109.473 no . . .
H97A C97 H97B 109.472 no . . .
H97A C97 H97C 109.472 no . . .
H97B C97 H97C 109.471 no . . .
C96 C98 H98A 109.463 no . . .
C96 C98 H98B 109.470 no . . .
C96 C98 H98C 109.471 no . . .
H98A C98 H98B 109.465 no . . .
H98A C98 H98C 109.468 no . . .
H98B C98 H98C 109.490 no . . .
C96 C99 H99A 109.462 no . . .
C96 C99 H99B 109.471 no . . .
C96 C99 H99C 109.467 no . . .
H99A C99 H99B 109.468 no . . .
H99A C99 H99C 109.473 no . . .
H99B C99 H99C 109.486 no . . .
C61 C100 H10A 109.467 no . . .
C61 C100 H10B 109.472 no . . .
C61 C100 H10C 109.477 no . . .
H10A C100 H10B 109.463 no . . .
H10A C100 H10C 109.482 no . . .
H10B C100 H10C 109.468 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C29 N28 C25 C24 -3.6(3) no . . . .
C29 N28 C25 C26 178.7(2) no . . . .
C30 N28 C25 C24 -179.85(17) no . . . .
C30 N28 C25 C26 2.4(3) no . . . .
C78 N77 C74 C73 -5.2(3) no . . . .
C78 N77 C74 C75 176.25(15) no . . . .
C79 N77 C74 C73 -174.20(15) no . . . .
C79 N77 C74 C75 7.2(2) no . . . .
C2 C1 C13 C8 9.77(15) no . . . .
C2 C1 C13 C12 -166.12(14) no . . . .
C13 C1 C2 C3 171.60(14) no . . . .
C13 C1 C2 C7 -9.49(16) no . . . .
C2 C1 C14 C15 -162.58(14) no . . . .
C2 C1 C14 C17 9.7(2) no . . . .
C14 C1 C2 C3 -14.8(3) no . . . .
C14 C1 C2 C7 164.12(14) no . . . .
C13 C1 C14 C15 9.5(3) no . . . .
C13 C1 C14 C17 -178.28(14) no . . . .
C14 C1 C13 C8 -163.32(16) no . . . .
C14 C1 C13 C12 20.8(3) no . . . .
C1 C2 C3 C4 179.14(14) no . . . .
C1 C2 C7 C6 -178.04(12) no . . . .
C1 C2 C7 C8 5.56(16) no . . . .
C3 C2 C7 C6 1.0(2) no . . . .
C3 C2 C7 C8 -175.37(13) no . . . .
C7 C2 C3 C4 0.3(2) no . . . .
C2 C3 C4 C5 -1.4(3) no . . . .
C3 C4 C5 C6 1.2(3) no . . . .
C4 C5 C6 C7 0.2(2) no . . . .
C5 C6 C7 C2 -1.3(2) no . . . .
C5 C6 C7 C8 174.20(14) no . . . .
C2 C7 C8 C9 175.40(13) no . . . .
C2 C7 C8 C13 0.67(16) no . . . .
C6 C7 C8 C9 -0.5(3) no . . . .
C6 C7 C8 C13 -175.24(15) no . . . .
C7 C8 C9 C10 -169.29(13) no . . . .
C7 C8 C9 C41 11.5(2) no . . . .
C7 C8 C13 C1 -6.58(16) no . . . .
C7 C8 C13 C12 169.89(12) no . . . .
C9 C8 C13 C1 178.19(12) no . . . .
C9 C8 C13 C12 -5.3(2) no . . . .
C13 C8 C9 C10 4.9(2) no . . . .
C13 C8 C9 C41 -174.36(12) no . . . .
C8 C9 C10 C11 -1.8(2) no . . . .
C8 C9 C10 C20 174.24(12) no . . . .
C8 C9 C41 C42 76.91(19) no . . . .
C8 C9 C41 C46 -106.42(16) no . . . .
C10 C9 C41 C42 -102.29(16) no . . . .
C10 C9 C41 C46 74.39(18) no . . . .
C41 C9 C10 C11 177.45(12) no . . . .
C41 C9 C10 C20 -6.5(2) no . . . .
C9 C10 C11 C12 -0.9(2) no . . . .
C9 C10 C11 C19 177.33(12) no . . . .
C20 C10 C11 C12 -176.92(13) no . . . .
C20 C10 C11 C19 1.3(2) no . . . .
C10 C11 C12 C13 0.5(2) no . . . .
C10 C11 C12 C31 174.50(13) no . . . .
C19 C11 C12 C13 -177.66(14) no . . . .
C19 C11 C12 C31 -3.7(2) no . . . .
C11 C12 C13 C1 177.93(14) no . . . .
C11 C12 C13 C8 2.5(2) no . . . .
C11 C12 C31 C32 -106.36(17) no . . . .
C11 C12 C31 C36 66.9(2) no . . . .
C13 C12 C31 C32 67.2(2) no . . . .
C13 C12 C31 C36 -119.52(17) no . . . .
C31 C12 C13 C1 4.4(3) no . . . .
C31 C12 C13 C8 -171.03(13) no . . . .
C21 C22 C23 C24 174.94(15) no . . . .
C21 C22 C27 C26 -172.77(15) no . . . .
C23 C22 C27 C26 1.9(3) no . . . .
C27 C22 C23 C24 0.3(3) no . . . .
C22 C23 C24 C25 -2.2(3) no . . . .
C23 C24 C25 N28 -175.99(16) no . . . .
C23 C24 C25 C26 1.8(3) no . . . .
N28 C25 C26 C27 178.13(16) no . . . .
C24 C25 C26 C27 0.3(3) no . . . .
C25 C26 C27 C22 -2.2(3) no . . . .
C12 C31 C32 C33 172.86(13) no . . . .
C12 C31 C36 C35 -173.64(13) no . . . .
C32 C31 C36 C35 -0.2(2) no . . . .
C36 C31 C32 C33 -0.7(2) no . . . .
C31 C32 C33 C34 0.5(3) no . . . .
C32 C33 C34 C35 0.4(2) no . . . .
C32 C33 C34 C37 179.08(14) no . . . .
C33 C34 C35 C36 -1.3(3) no . . . .
C33 C34 C37 C38 11.5(2) no . . . .
C33 C34 C37 C39 131.55(17) no . . . .
C33 C34 C37 C40 -109.65(18) no . . . .
C35 C34 C37 C38 -169.88(15) no . . . .
C35 C34 C37 C39 -49.9(2) no . . . .
C35 C34 C37 C40 68.9(2) no . . . .
C37 C34 C35 C36 -179.98(14) no . . . .
C34 C35 C36 C31 1.2(3) no . . . .
C9 C41 C42 C43 176.42(13) no . . . .
C9 C41 C46 C45 -176.53(12) no . . . .
C42 C41 C46 C45 0.2(2) no . . . .
C46 C41 C42 C43 -0.4(2) no . . . .
C41 C42 C43 C44 0.0(3) no . . . .
C42 C43 C44 C45 0.5(3) no . . . .
C42 C43 C44 C47 -177.13(16) no . . . .
C43 C44 C45 C46 -0.6(3) no . . . .
C43 C44 C47 C48 -42.6(3) no . . . .
C43 C44 C47 C49 71.7(2) no . . . .
C43 C44 C47 C50 -178.13(17) no . . . .
C45 C44 C47 C48 139.88(18) no . . . .
C45 C44 C47 C49 -105.8(2) no . . . .
C45 C44 C47 C50 4.4(3) no . . . .
C47 C44 C45 C46 176.95(16) no . . . .
C44 C45 C46 C41 0.3(3) no . . . .
C52 C51 C63 C58 12.55(15) no . . . .
C52 C51 C63 C62 -166.78(14) no . . . .
C63 C51 C52 C53 166.62(14) no . . . .
C63 C51 C52 C57 -11.02(16) no . . . .
C52 C51 C64 C65 -175.47(14) no . . . .
C52 C51 C64 C67 0.6(2) no . . . .
C64 C51 C52 C53 -22.8(3) no . . . .
C64 C51 C52 C57 159.51(14) no . . . .
C63 C51 C64 C65 -7.5(3) no . . . .
C63 C51 C64 C67 168.55(13) no . . . .
C64 C51 C63 C58 -156.96(15) no . . . .
C64 C51 C63 C62 23.7(3) no . . . .
C51 C52 C53 C54 -179.14(15) no . . . .
C51 C52 C57 C56 -178.38(12) no . . . .
C51 C52 C57 C58 5.30(16) no . . . .
C53 C52 C57 C56 3.7(2) no . . . .
C53 C52 C57 C58 -172.63(15) no . . . .
C57 C52 C53 C54 -1.7(3) no . . . .
C52 C53 C54 C55 -1.5(3) no . . . .
C53 C54 C55 C56 2.8(4) no . . . .
C54 C55 C56 C57 -0.8(3) no . . . .
C55 C56 C57 C52 -2.4(2) no . . . .
C55 C56 C57 C58 172.92(16) no . . . .
C52 C57 C58 C59 -179.70(14) no . . . .
C52 C57 C58 C63 2.77(16) no . . . .
C56 C57 C58 C59 4.6(3) no . . . .
C56 C57 C58 C63 -172.98(16) no . . . .
C57 C58 C59 C60 -174.89(13) no . . . .
C57 C58 C59 C90 4.2(2) no . . . .
C57 C58 C63 C51 -9.62(15) no . . . .
C57 C58 C63 C62 169.80(12) no . . . .
C59 C58 C63 C51 172.59(12) no . . . .
C59 C58 C63 C62 -8.0(2) no . . . .
C63 C58 C59 C60 2.4(2) no . . . .
C63 C58 C59 C90 -178.52(12) no . . . .
C58 C59 C60 C61 4.0(2) no . . . .
C58 C59 C60 C69 -178.12(12) no . . . .
C58 C59 C90 C91 91.76(19) no . . . .
C58 C59 C90 C95 -89.56(19) no . . . .
C60 C59 C90 C91 -89.14(18) no . . . .
C60 C59 C90 C95 89.54(18) no . . . .
C90 C59 C60 C61 -175.14(12) no . . . .
C90 C59 C60 C69 2.7(2) no . . . .
C59 C60 C61 C62 -4.8(2) no . . . .
C59 C60 C61 C100 172.93(12) no . . . .
C69 C60 C61 C62 177.36(13) no . . . .
C69 C60 C61 C100 -4.9(2) no . . . .
C60 C61 C62 C63 -0.7(2) no . . . .
C60 C61 C62 C80 173.91(12) no . . . .
C100 C61 C62 C63 -178.42(12) no . . . .
C100 C61 C62 C80 -3.8(2) no . . . .
C61 C62 C63 C51 -173.75(13) no . . . .
C61 C62 C63 C58 7.0(2) no . . . .
C61 C62 C80 C81 58.20(19) no . . . .
C61 C62 C80 C85 -119.57(15) no . . . .
C63 C62 C80 C81 -127.31(15) no . . . .
C63 C62 C80 C85 54.9(2) no . . . .
C80 C62 C63 C51 11.7(2) no . . . .
C80 C62 C63 C58 -167.54(12) no . . . .
C70 C71 C72 C73 -177.91(14) no . . . .
C70 C71 C76 C75 178.46(14) no . . . .
C72 C71 C76 C75 0.8(2) no . . . .
C76 C71 C72 C73 -0.4(2) no . . . .
C71 C72 C73 C74 -0.9(2) no . . . .
C72 C73 C74 N77 -176.88(14) no . . . .
C72 C73 C74 C75 1.7(2) no . . . .
N77 C74 C75 C76 177.31(15) no . . . .
C73 C74 C75 C76 -1.3(2) no . . . .
C74 C75 C76 C71 0.1(3) no . . . .
C62 C80 C81 C82 -179.77(13) no . . . .
C62 C80 C85 C84 179.90(13) no . . . .
C81 C80 C85 C84 2.1(2) no . . . .
C85 C80 C81 C82 -1.9(2) no . . . .
C80 C81 C82 C83 -0.1(3) no . . . .
C81 C82 C83 C84 2.0(3) no . . . .
C81 C82 C83 C86 -176.66(15) no . . . .
C82 C83 C84 C85 -1.9(3) no . . . .
C82 C83 C86 C87 -65.5(2) no . . . .
C82 C83 C86 C88 53.5(2) no . . . .
C82 C83 C86 C89 174.00(14) no . . . .
C84 C83 C86 C87 115.96(18) no . . . .
C84 C83 C86 C88 -125.03(17) no . . . .
C84 C83 C86 C89 -4.6(2) no . . . .
C86 C83 C84 C85 176.72(14) no . . . .
C83 C84 C85 C80 -0.1(3) no . . . .
C59 C90 C91 C92 178.50(15) no . . . .
C59 C90 C95 C94 -177.93(14) no . . . .
C91 C90 C95 C94 0.8(3) no . . . .
C95 C90 C91 C92 -0.2(3) no . . . .
C90 C91 C92 C93 -1.5(3) no . . . .
C91 C92 C93 C94 2.6(3) no . . . .
C91 C92 C93 C96 -177.99(18) no . . . .
C92 C93 C94 C95 -2.0(3) no . . . .
C92 C93 C96 C97 44.3(2) no . . . .
C92 C93 C96 C98 -75.0(2) no . . . .
C92 C93 C96 C99 166.98(17) no . . . .
C94 C93 C96 C97 -136.28(17) no . . . .
C94 C93 C96 C98 104.38(19) no . . . .
C94 C93 C96 C99 -13.6(3) no . . . .
C96 C93 C94 C95 178.58(15) no . . . .
C93 C94 C95 C90 0.4(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N16 C17 3.245(3) no . .
N16 C31 3.281(2) no . .
N16 C35 3.335(3) no . .
N16 C36 3.116(3) no . .
N18 C1 3.529(2) no . .
N18 C3 3.320(3) no . .
N18 C15 3.313(3) no . .
N66 C67 3.212(2) no . .
N66 C80 3.256(2) no . .
N66 C81 3.163(3) no . .
N66 C82 3.199(3) no . .
N66 C83 3.334(2) no . .
N66 C84 3.432(2) no . .
N66 C85 3.398(2) no . .
N68 C51 3.546(3) no . .
N68 C53 3.357(3) no . .
N68 C65 3.288(3) no . .
C1 C31 3.244(3) no . .
C1 C32 3.598(3) no . .
C2 C5 2.777(3) no . .
C2 C17 2.954(3) no . .
C3 C6 2.808(3) no . .
C3 C14 3.191(3) no . .
C3 C17 2.959(3) no . .
C4 C7 2.766(2) no . .
C6 C9 3.262(2) no . .
C6 C41 3.189(2) no . .
C6 C42 3.519(2) no . .
C7 C41 3.152(2) no . .
C8 C11 2.796(2) no . .
C8 C42 3.298(3) no . .
C8 C46 3.521(2) no . .
C9 C12 2.861(3) no . .
C9 C21 3.565(2) no . .
C10 C13 2.783(2) no . .
C10 C42 3.447(3) no . .
C10 C46 3.255(3) no . .
C11 C21 3.514(2) no . .
C11 C32 3.447(2) no . .
C11 C36 3.166(3) no . .
C12 C14 3.321(2) no . .
C12 C15 3.412(2) no . .
C13 C15 3.221(2) no . .
C13 C32 3.256(3) no . .
C14 C31 3.346(2) no . .
C14 C32 3.537(3) no . .
C15 C31 2.924(2) no . .
C15 C32 3.230(3) no . .
C15 C36 3.242(3) no . .
C19 C20 2.831(3) no . .
C19 C21 3.506(3) no . .
C19 C31 2.865(2) no . .
C19 C36 3.093(3) no . .
C20 C23 3.555(2) no . .
C20 C27 3.557(2) no . .
C20 C41 2.838(2) no . .
C20 C46 3.190(3) no . .
C22 C25 2.834(2) no . .
C23 C26 2.760(3) no . .
C24 C27 2.769(3) no . .
C24 C29 2.828(3) no . .
C26 C30 2.857(3) no . .
C31 C34 2.833(3) no . .
C32 C35 2.751(3) no . .
C33 C36 2.759(3) no . .
C33 C38 2.894(4) no . .
C33 C40 3.504(3) no . .
C35 C39 2.990(4) no . .
C35 C40 3.112(3) no . .
C41 C44 2.829(3) no . .
C42 C45 2.751(3) no . .
C43 C46 2.749(3) no . .
C43 C48 2.957(5) no . .
C43 C49 3.157(4) no . .
C45 C49 3.471(5) no . .
C45 C50 2.874(6) no . .
C51 C80 3.200(2) no . .
C51 C85 3.408(2) no . .
C52 C55 2.761(2) no . .
C52 C67 2.936(3) no . .
C53 C56 2.810(3) no . .
C53 C64 3.160(2) no . .
C53 C67 2.949(3) no . .
C54 C57 2.768(3) no . .
C56 C59 3.281(3) no . .
C56 C90 3.188(3) no . .
C56 C95 3.490(3) no . .
C57 C90 3.132(3) no . .
C58 C61 2.797(2) no . .
C58 C91 3.396(2) no . .
C58 C95 3.382(2) no . .
C59 C62 2.848(2) no . .
C59 C70 3.453(3) no . .
C60 C63 2.786(2) no . .
C60 C91 3.355(2) no . .
C60 C95 3.359(2) no . .
C61 C81 3.132(2) no . .
C61 C85 3.561(2) no . .
C62 C64 3.348(3) no . .
C62 C65 3.429(2) no . .
C63 C65 3.239(2) no . .
C63 C85 3.128(2) no . .
C64 C80 3.364(2) no . .
C64 C85 3.430(2) no . .
C65 C80 2.913(2) no . .
C65 C81 3.277(3) no . .
C65 C84 3.500(2) no . .
C65 C85 3.056(2) no . .
C69 C76 3.460(3) no . .
C69 C90 2.794(2) no . .
C69 C91 3.388(3) no . .
C69 C95 3.437(2) no . .
C69 C100 2.869(2) no . .
C70 C90 3.387(3) no . .
C71 C74 2.839(3) no . .
C72 C75 2.769(2) no . .
C73 C76 2.761(3) no . .
C73 C78 2.866(3) no . .
C75 C79 2.812(3) no . .
C80 C83 2.823(2) no . .
C80 C100 2.938(3) no . .
C81 C84 2.759(3) no . .
C81 C100 3.055(3) no . .
C82 C85 2.753(2) no . .
C82 C87 3.072(3) no . .
C82 C88 2.962(3) no . .
C84 C87 3.541(3) no . .
C84 C89 2.863(3) no . .
C90 C93 2.826(2) no . .
C91 C94 2.744(2) no . .
C92 C95 2.744(2) no . .
C92 C97 2.946(3) no . .
C92 C98 3.164(3) no . .
C94 C98 3.455(3) no . .
C94 C99 2.877(3) no . .
N18 C30 3.541(3) no . 2_656
N28 C87 3.507(4) no . .
N66 N77 3.252(2) no . 4_555
N66 C78 3.319(3) no . 4_555
N66 C79 3.238(3) no . 4_555
N68 C30 3.597(3) no . 1_455
N77 N66 3.252(2) no . 4_554
N77 C74 3.555(2) no . 3_656
N77 C75 3.436(3) no . 3_656
C6 C71 3.527(2) no . .
C6 C72 3.524(2) no . .
C15 C100 3.468(2) no . 2_656
C22 C81 3.520(2) no . .
C29 C98 3.599(4) no . 4_655
C30 N18 3.541(3) no . 2_646
C30 N68 3.597(3) no . 1_655
C64 C89 3.443(5) no . 3_657
C67 C89 3.505(5) no . 3_657
C71 C6 3.527(2) no . .
C72 C6 3.524(2) no . .
C74 N77 3.555(2) no . 3_656
C74 C79 3.399(3) no . 3_656
C75 N77 3.436(3) no . 3_656
C75 C79 3.565(3) no . 3_656
C78 N66 3.319(3) no . 4_554
C79 N66 3.238(3) no . 4_554
C79 C74 3.399(3) no . 3_656
C79 C75 3.565(3) no . 3_656
C81 C22 3.520(2) no . .
C87 N28 3.507(4) no . .
C89 C64 3.443(5) no . 3_657
C89 C67 3.505(5) no . 3_657
C98 C29 3.599(4) no . 4_454
C100 C15 3.468(2) no . 2_646
N16 H36 3.4021 no . .
N18 H3 2.5015 no . .
N28 H24 2.6115 no . .
N28 H26 2.6111 no . .
N66 H88B 3.2425 no . .
N68 H53 2.6220 no . .
N77 H73 2.6254 no . .
N77 H75 2.5929 no . .
C1 H3 2.8841 no . .
C1 H32 3.3597 no . .
C2 H4 3.2564 no . .
C2 H6 3.2910 no . .
C3 H5 3.2609 no . .
C4 H6 3.2689 no . .
C5 H3 3.2655 no . .
C6 H4 3.2631 no . .
C7 H3 3.2849 no . .
C7 H5 3.2510 no . .
C8 H6 2.8567 no . .
C8 H42 3.2245 no . .
C9 H6 3.0945 no . .
C9 H42 2.6519 no . .
C9 H46 2.6775 no . .
C10 H19A 3.2576 no . .
C10 H19B 2.9538 no . .
C10 H19C 2.5834 no . .
C10 H42 3.5473 no . .
C10 H46 3.2199 no . .
C11 H32 3.5900 no . .
C11 H36 3.1129 no . .
C12 H19A 2.6284 no . .
C12 H19B 2.9785 no . .
C12 H19C 3.2839 no . .
C12 H32 2.6485 no . .
C12 H36 2.6851 no . .
C13 H32 3.1120 no . .
C14 H3 3.0255 no . .
C14 H32 3.4806 no . .
C15 H32 3.5451 no . .
C15 H36 3.5724 no . .
C17 H3 2.3871 no . .
C19 H36 3.0348 no . .
C20 H19B 3.1728 no . .
C20 H19C 2.4313 no . .
C20 H23 3.5178 no . .
C20 H27 3.5254 no . .
C20 H46 3.1599 no . .
C21 H19C 2.8351 no . .
C21 H23 2.6231 no . .
C21 H27 2.6369 no . .
C21 H46 3.5743 no . .
C22 H24 3.2729 no . .
C22 H26 3.2697 no . .
C23 H27 3.2487 no . .
C24 H26 3.2651 no . .
C24 H29A 2.6862 no . .
C24 H29B 2.8596 no . .
C25 H23 3.2747 no . .
C25 H27 3.2785 no . .
C25 H29A 2.6468 no . .
C25 H29B 2.7127 no . .
C25 H29C 3.2315 no . .
C25 H30A 2.7445 no . .
C25 H30B 2.6620 no . .
C25 H30C 3.2451 no . .
C26 H24 3.2667 no . .
C26 H30A 2.9043 no . .
C26 H30B 2.7111 no . .
C27 H23 3.2483 no . .
C29 H24 2.4985 no . .
C29 H30A 3.0292 no . .
C29 H30B 3.1481 no . .
C29 H30C 2.4698 no . .
C30 H26 2.5234 no . .
C30 H29A 3.1416 no . .
C30 H29B 3.0390 no . .
C30 H29C 2.4637 no . .
C31 H19A 2.4606 no . .
C31 H19B 3.2092 no . .
C31 H33 3.2715 no . .
C31 H35 3.2663 no . .
C32 H19A 3.0783 no . .
C32 H36 3.2422 no . .
C33 H35 3.2389 no . .
C33 H38A 2.7798 no . .
C33 H38C 2.8187 no . .
C33 H40B 3.3639 no . .
C34 H32 3.2768 no . .
C34 H36 3.2741 no . .
C34 H38A 2.7634 no . .
C34 H38B 3.3792 no . .
C34 H38C 2.7096 no . .
C34 H39A 2.7005 no . .
C34 H39B 3.3667 no . .
C34 H39C 2.7129 no . .
C34 H40A 3.3379 no . .
C34 H40B 2.6679 no . .
C34 H40C 2.6582 no . .
C35 H19A 3.4218 no . .
C35 H33 3.2412 no . .
C35 H39A 3.1857 no . .
C35 H39C 2.7038 no . .
C35 H40B 3.4053 no . .
C35 H40C 2.8137 no . .
C36 H19A 2.6754 no . .
C36 H19B 3.0331 no . .
C36 H32 3.2427 no . .
C37 H33 2.7297 no . .
C37 H35 2.6766 no . .
C38 H33 2.5258 no . .
C38 H39A 2.6762 no . .
C38 H39B 2.6169 no . .
C38 H39C 3.3165 no . .
C38 H40A 2.6502 no . .
C38 H40B 2.6879 no . .
C38 H40C 3.3289 no . .
C39 H35 2.7578 no . .
C39 H38A 3.3203 no . .
C39 H38B 2.6014 no . .
C39 H38C 2.6807 no . .
C39 H40A 2.6707 no . .
C39 H40B 3.3428 no . .
C39 H40C 2.6731 no . .
C40 H35 3.0115 no . .
C40 H38A 2.6429 no . .
C40 H38B 2.6909 no . .
C40 H38C 3.3306 no . .
C40 H39A 3.3400 no . .
C40 H39B 2.6930 no . .
C40 H39C 2.6577 no . .
C41 H6 2.6034 no . .
C41 H43 3.2637 no . .
C41 H45 3.2634 no . .
C42 H6 2.8532 no . .
C42 H46 3.2395 no . .
C43 H6 3.4494 no . .
C43 H45 3.2336 no . .
C43 H48A 3.1449 no . .
C43 H48C 2.6544 no . .
C43 H49A 2.7728 no . .
C44 H42 3.2779 no . .
C44 H46 3.2703 no . .
C44 H48A 2.6842 no . .
C44 H48B 3.3284 no . .
C44 H48C 2.6555 no . .
C44 H49A 2.5555 no . .
C44 H49B 3.3286 no . .
C44 H49C 2.8031 no . .
C44 H50A 3.3590 no . .
C44 H50B 2.7879 no . .
C44 H50C 2.6582 no . .
C45 H6 3.5776 no . .
C45 H43 3.2336 no . .
C45 H49C 3.4275 no . .
C45 H50B 2.9226 no . .
C45 H50C 2.6412 no . .
C46 H6 3.0122 no . .
C46 H42 3.2405 no . .
C47 H43 2.6963 no . .
C47 H45 2.7091 no . .
C48 H43 2.6973 no . .
C48 H49A 2.6608 no . .
C48 H49B 2.4151 no . .
C48 H49C 3.1931 no . .
C48 H50A 2.6860 no . .
C48 H50B 2.7432 no . .
C48 H50C 3.3072 no . .
C49 H43 3.1011 no . .
C49 H48A 3.2259 no . .
C49 H48B 2.5164 no . .
C49 H48C 2.4984 no . .
C49 H50A 2.4161 no . .
C49 H50B 3.1919 no . .
C49 H50C 2.4898 no . .
C50 H45 2.4982 no . .
C50 H48A 2.7923 no . .
C50 H48B 2.6306 no . .
C50 H48C 3.3057 no . .
C50 H49A 3.1629 no . .
C50 H49B 2.6166 no . .
C50 H49C 2.3379 no . .
C51 H53 2.8598 no . .
C51 H85 3.1456 no . .
C52 H54 3.2466 no . .
C52 H56 3.2804 no . .
C53 H55 3.2565 no . .
C54 H56 3.2714 no . .
C55 H53 3.2637 no . .
C56 H54 3.2656 no . .
C57 H53 3.2870 no . .
C57 H55 3.2507 no . .
C58 H56 2.8697 no . .
C58 H91 3.4146 no . .
C58 H95 3.3885 no . .
C59 H56 3.1246 no . .
C59 H91 2.6607 no . .
C59 H95 2.6634 no . .
C60 H10A 2.5635 no . .
C60 H10B 3.2494 no . .
C60 H10C 2.9607 no . .
C60 H91 3.3834 no . .
C60 H95 3.3949 no . .
C61 H81 2.9925 no . .
C62 H10A 3.2938 no . .
C62 H10B 2.6525 no . .
C62 H10C 2.9803 no . .
C62 H81 2.6755 no . .
C62 H85 2.6498 no . .
C63 H85 2.9580 no . .
C64 H53 2.9957 no . .
C64 H85 3.3824 no . .
C65 H85 3.3891 no . .
C67 H53 2.4218 no . .
C69 H10A 2.4772 no . .
C69 H10C 3.1957 no . .
C69 H76 3.3535 no . .
C69 H91 3.5111 no . .
C69 H95 3.5973 no . .
C70 H10A 3.1242 no . .
C70 H72 2.6881 no . .
C70 H76 2.5781 no . .
C71 H73 3.2734 no . .
C71 H75 3.2728 no . .
C72 H76 3.2560 no . .
C73 H75 3.2616 no . .
C73 H78A 2.7126 no . .
C73 H78B 2.9223 no . .
C74 H72 3.2822 no . .
C74 H76 3.2757 no . .
C74 H78A 2.6594 no . .
C74 H78B 2.7350 no . .
C74 H78C 3.2437 no . .
C74 H79A 2.6836 no . .
C74 H79B 2.6928 no . .
C74 H79C 3.2427 no . .
C75 H73 3.2613 no . .
C75 H79A 2.7901 no . .
C75 H79B 2.7193 no . .
C75 H97B 3.0774 no . .
C76 H72 3.2578 no . .
C76 H97B 3.2682 no . .
C78 H73 2.5395 no . .
C78 H79A 3.0592 no . .
C78 H79B 3.1726 no . .
C78 H79C 2.4976 no . .
C79 H75 2.4631 no . .
C79 H78A 3.2060 no . .
C79 H78B 3.0136 no . .
C79 H78C 2.5096 no . .
C80 H10B 2.5631 no . .
C80 H10C 3.2672 no . .
C80 H82 3.2628 no . .
C80 H84 3.2650 no . .
C81 H10B 2.6388 no . .
C81 H10C 2.9969 no . .
C81 H85 3.2482 no . .
C82 H10B 3.5276 no . .
C82 H84 3.2423 no . .
C82 H87A 3.3386 no . .
C82 H87C 2.7789 no . .
C82 H88B 3.2332 no . .
C82 H88C 2.6122 no . .
C83 H81 3.2746 no . .
C83 H85 3.2702 no . .
C83 H87A 2.6455 no . .
C83 H87B 3.3239 no . .
C83 H87C 2.6594 no . .
C83 H88A 3.3247 no . .
C83 H88B 2.6810 no . .
C83 H88C 2.6216 no . .
C83 H89A 3.3520 no . .
C83 H89B 2.7605 no . .
C83 H89C 2.6520 no . .
C84 H82 3.2397 no . .
C84 H87A 3.4251 no . .
C84 H88B 3.5568 no . .
C84 H89B 2.8322 no . .
C84 H89C 2.6943 no . .
C85 H10B 3.3928 no . .
C85 H81 3.2476 no . .
C86 H82 2.6681 no . .
C86 H84 2.7292 no . .
C87 H82 2.9274 no . .
C87 H88A 2.6159 no . .
C87 H88B 3.2964 no . .
C87 H88C 2.6607 no . .
C87 H89A 2.6654 no . .
C87 H89B 2.5675 no . .
C87 H89C 3.2783 no . .
C88 H82 2.7791 no . .
C88 H87A 3.2999 no . .
C88 H87B 2.6517 no . .
C88 H87C 2.6167 no . .
C88 H89A 2.5767 no . .
C88 H89B 3.2958 no . .
C88 H89C 2.6910 no . .
C89 H84 2.4978 no . .
C89 H87A 2.6420 no . .
C89 H87B 2.5886 no . .
C89 H87C 3.2803 no . .
C89 H88A 2.6476 no . .
C89 H88B 2.6242 no . .
C89 H88C 3.2963 no . .
C90 H56 2.6148 no . .
C90 H76 3.4722 no . .
C90 H92 3.2569 no . .
C90 H94 3.2587 no . .
C91 H56 3.0392 no . .
C91 H76 3.3762 no . .
C91 H95 3.2371 no . .
C92 H56 3.5513 no . .
C92 H76 3.1246 no . .
C92 H94 3.2269 no . .
C92 H97B 3.1373 no . .
C92 H97C 2.6450 no . .
C92 H98B 2.8911 no . .
C92 H98C 3.4572 no . .
C93 H76 2.9311 no . .
C93 H91 3.2710 no . .
C93 H95 3.2713 no . .
C93 H97A 3.3536 no . .
C93 H97B 2.7035 no . .
C93 H97C 2.6851 no . .
C93 H98A 3.3360 no . .
C93 H98B 2.6680 no . .
C93 H98C 2.6541 no . .
C93 H99A 2.7591 no . .
C93 H99B 3.3694 no . .
C93 H99C 2.6873 no . .
C94 H56 3.3458 no . .
C94 H76 3.0284 no . .
C94 H92 3.2263 no . .
C94 H98C 3.2819 no . .
C94 H99A 2.9270 no . .
C94 H99C 2.6442 no . .
C95 H56 2.7826 no . .
C95 H76 3.2984 no . .
C95 H91 3.2368 no . .
C96 H92 2.6758 no . .
C96 H94 2.7184 no . .
C97 H75 3.4201 no . .
C97 H76 3.5469 no . .
C97 H92 2.6964 no . .
C97 H98A 2.6877 no . .
C97 H98B 2.6738 no . .
C97 H98C 3.3409 no . .
C97 H99A 2.6638 no . .
C97 H99B 2.6945 no . .
C97 H99C 3.3373 no . .
C98 H92 3.0928 no . .
C98 H94 3.5886 no . .
C98 H97A 2.6793 no . .
C98 H97B 3.3443 no . .
C98 H97C 2.6742 no . .
C98 H99A 3.3243 no . .
C98 H99B 2.6210 no . .
C98 H99C 2.6689 no . .
C99 H94 2.5085 no . .
C99 H97A 2.6603 no . .
C99 H97B 2.6973 no . .
C99 H97C 3.3375 no . .
C99 H98A 2.6361 no . .
C99 H98B 3.3219 no . .
C99 H98C 2.6606 no . .
C100 H81 2.8046 no . .
H3 H4 2.3364 no . .
H4 H5 2.3171 no . .
H5 H6 2.3452 no . .
H6 H42 3.1717 no . .
H6 H46 3.4123 no . .
H10B H81 2.6422 no . .
H10C H81 2.4652 no . .
H19A H32 3.5092 no . .
H19A H36 2.8846 no . .
H19B H36 2.7060 no . .
H23 H24 2.3135 no . .
H24 H29A 2.1957 no . .
H24 H29B 2.4023 no . .
H24 H29C 3.4675 no . .
H26 H27 2.3090 no . .
H26 H30A 2.4515 no . .
H26 H30B 2.2101 no . .
H26 H30C 3.4921 no . .
H29A H30C 3.1748 no . .
H29B H30A 3.3508 no . .
H29B H30C 3.1016 no . .
H29C H30A 3.0753 no . .
H29C H30B 3.1868 no . .
H29C H30C 2.0826 no . .
H32 H33 2.3279 no . .
H33 H38A 2.2237 no . .
H33 H38B 3.4919 no . .
H33 H38C 2.3822 no . .
H33 H40B 3.4451 no . .
H35 H36 2.3110 no . .
H35 H39A 3.1033 no . .
H35 H39C 2.1870 no . .
H35 H40B 3.5011 no . .
H35 H40C 2.4804 no . .
H38A H39A 3.5865 no . .
H38A H39B 3.5041 no . .
H38A H40A 2.8883 no . .
H38A H40B 2.4775 no . .
H38A H40C 3.5511 no . .
H38B H39A 2.9088 no . .
H38B H39B 2.3731 no . .
H38B H39C 3.4935 no . .
H38B H40A 2.4884 no . .
H38B H40B 3.0155 no . .
H38B H40C 3.5688 no . .
H38C H39A 2.5218 no . .
H38C H39B 2.9375 no . .
H38C H39C 3.5822 no . .
H38C H40A 3.5605 no . .
H38C H40B 3.5658 no . .
H39A H40A 3.5740 no . .
H39A H40C 3.5589 no . .
H39B H40A 2.5023 no . .
H39B H40B 3.5845 no . .
H39B H40C 2.9830 no . .
H39C H40A 2.9270 no . .
H39C H40B 3.5591 no . .
H39C H40C 2.4670 no . .
H42 H43 2.3222 no . .
H43 H48A 2.9917 no . .
H43 H48B 3.5696 no . .
H43 H48C 2.1065 no . .
H43 H49A 2.5687 no . .
H45 H46 2.3135 no . .
H45 H49C 3.4268 no . .
H45 H50A 3.4518 no . .
H45 H50B 2.4486 no . .
H45 H50C 2.1005 no . .
H48A H49A 3.5408 no . .
H48A H49B 3.3558 no . .
H48A H50A 3.1046 no . .
H48A H50B 2.6918 no . .
H48B H49A 2.9884 no . .
H48B H49B 2.1952 no . .
H48B H49C 3.3353 no . .
H48B H50A 2.4539 no . .
H48B H50B 2.9430 no . .
H48B H50C 3.5133 no . .
H48C H49A 2.4386 no . .
H48C H49B 2.5978 no . .
H48C H49C 3.4420 no . .
H48C H50A 3.5196 no . .
H49A H50A 3.3734 no . .
H49A H50C 3.3026 no . .
H49B H50A 2.3521 no . .
H49B H50B 3.4877 no . .
H49B H50C 2.9758 no . .
H49C H50A 2.4685 no . .
H49C H50B 3.2926 no . .
H49C H50C 2.1352 no . .
H53 H54 2.3373 no . .
H54 H55 2.3160 no . .
H55 H56 2.3474 no . .
H56 H91 3.4812 no . .
H56 H95 3.0888 no . .
H72 H73 2.3138 no . .
H73 H78A 2.2090 no . .
H73 H78B 2.4846 no . .
H73 H78C 3.5063 no . .
H75 H76 2.3031 no . .
H75 H79A 2.3304 no . .
H75 H79B 2.1985 no . .
H75 H79C 3.4347 no . .
H75 H97B 2.4428 no . .
H75 H99A 3.4185 no . .
H76 H94 3.4620 no . .
H76 H97B 2.8261 no . .
H76 H99A 3.4054 no . .
H78A H79C 3.2666 no . .
H78B H79A 3.3198 no . .
H78B H79C 3.0478 no . .
H78C H79A 3.1578 no . .
H78C H79B 3.1966 no . .
H78C H79C 2.1352 no . .
H81 H82 2.3108 no . .
H82 H87A 3.3757 no . .
H82 H87C 2.3781 no . .
H82 H88A 3.5796 no . .
H82 H88B 3.2285 no . .
H82 H88C 2.1649 no . .
H84 H85 2.3226 no . .
H84 H87A 3.5260 no . .
H84 H89A 3.4629 no . .
H84 H89B 2.3066 no . .
H84 H89C 2.2270 no . .
H87A H88A 3.5257 no . .
H87A H88C 3.5422 no . .
H87A H89A 3.0126 no . .
H87A H89B 2.4029 no . .
H87A H89C 3.5044 no . .
H87B H88A 2.4422 no . .
H87B H88B 3.5297 no . .
H87B H88C 2.9817 no . .
H87B H89A 2.4507 no . .
H87B H89B 2.7881 no . .
H87B H89C 3.5116 no . .
H87C H88A 2.8630 no . .
H87C H88B 3.5254 no . .
H87C H88C 2.4527 no . .
H87C H89A 3.5355 no . .
H87C H89B 3.4875 no . .
H88A H89A 2.3998 no . .
H88A H89B 3.5089 no . .
H88A H89C 3.0216 no . .
H88B H89A 2.8169 no . .
H88B H89B 3.5464 no . .
H88B H89C 2.4973 no . .
H88C H89A 3.4907 no . .
H88C H89C 3.5652 no . .
H91 H92 2.3114 no . .
H92 H97A 3.5571 no . .
H92 H97B 3.0273 no . .
H92 H97C 2.1067 no . .
H92 H98B 2.5980 no . .
H92 H98C 3.5875 no . .
H94 H95 2.3165 no . .
H94 H98C 3.3017 no . .
H94 H99A 2.5372 no . .
H94 H99B 3.4503 no . .
H94 H99C 2.0496 no . .
H97A H98A 2.5025 no . .
H97A H98B 2.9553 no . .
H97A H98C 3.5754 no . .
H97A H99A 2.9137 no . .
H97A H99B 2.4931 no . .
H97A H99C 3.5650 no . .
H97B H98A 3.5827 no . .
H97B H98B 3.5698 no . .
H97B H99A 2.5000 no . .
H97B H99B 3.0144 no . .
H97B H99C 3.5778 no . .
H97C H98A 2.9684 no . .
H97C H98B 2.4821 no . .
H97C H98C 3.5649 no . .
H97C H99A 3.5692 no . .
H97C H99B 3.5742 no . .
H98A H99A 3.5268 no . .
H98A H99B 2.4108 no . .
H98A H99C 2.9428 no . .
H98B H99B 3.5187 no . .
H98B H99C 3.5670 no . .
H98C H99A 3.5680 no . .
H98C H99B 2.9084 no . .
H98C H99C 2.4883 no . .
N16 H10A 3.2747 no . 2_656
N16 H10B 3.5347 no . 2_656
N16 H27 3.0802 no . 2_656
N16 H54 3.0486 no . 2_556
N16 H55 2.9778 no . 2_556
N18 H26 3.2117 no . 2_656
N18 H29C 2.6922 no . 4_454
N18 H30B 2.5779 no . 2_656
N18 H30C 3.3469 no . 4_454
N18 H48B 2.8964 no . 1_455
N18 H48C 3.5947 no . 1_455
N18 H87A 3.2165 no . 2_656
N28 H87C 2.6505 no . .
N66 H4 3.3786 no . 4_555
N66 H5 2.9290 no . 4_555
N66 H78B 2.7686 no . 4_555
N66 H78C 3.4763 no . 4_555
N66 H79A 2.7192 no . 4_555
N66 H79C 3.3041 no . 4_555
N68 H4 2.8618 no . 4_555
N68 H30A 2.8798 no . 1_455
N68 H38C 3.1355 no . .
N68 H39A 3.0096 no . .
N68 H89B 3.1927 no . 3_657
N68 H97A 3.3476 no . 4_555
N68 H97C 3.5122 no . 4_555
N77 H75 3.3908 no . 3_656
N77 H79B 3.0312 no . 3_656
C1 H10A 3.5189 no . 2_656
C1 H10B 2.9917 no . 2_656
C1 H91 2.8178 no . .
C2 H91 3.0590 no . .
C2 H92 3.3662 no . .
C3 H84 3.5762 no . 2_656
C3 H87A 3.5666 no . 2_656
C3 H92 3.0028 no . .
C3 H97C 3.3247 no . .
C4 H84 3.1123 no . 2_656
C4 H89B 3.3069 no . 2_656
C4 H97C 3.4767 no . .
C5 H84 3.1415 no . 2_656
C5 H85 3.5437 no . 2_656
C5 H88B 3.2267 no . 4_554
C6 H85 3.1037 no . 2_656
C6 H88B 3.5815 no . 4_554
C7 H85 3.2670 no . 2_656
C7 H91 3.5753 no . .
C8 H91 3.5866 no . .
C10 H10C 3.5007 no . .
C10 H95 3.3047 no . 2_656
C12 H10A 3.1666 no . 2_656
C13 H10A 3.1963 no . 2_656
C13 H10B 3.2289 no . 2_656
C13 H91 3.0708 no . .
C14 H10A 3.5362 no . 2_656
C14 H10B 2.9961 no . 2_656
C14 H49B 3.5703 no . 1_455
C14 H91 3.4162 no . .
C15 H10A 3.1003 no . 2_656
C15 H10B 3.0554 no . 2_656
C15 H27 3.5179 no . 2_656
C15 H49B 3.3603 no . 1_455
C17 H26 3.4132 no . 2_656
C17 H30B 3.4564 no . 2_656
C17 H48B 3.3085 no . 1_455
C17 H49B 3.4782 no . 1_455
C17 H92 3.5621 no . .
C19 H78C 3.2085 no . 4_555
C19 H79C 2.7809 no . 4_555
C19 H81 3.4166 no . .
C20 H10C 2.9831 no . .
C20 H81 3.0649 no . .
C20 H95 2.8103 no . 2_656
C21 H10C 2.9541 no . .
C21 H81 2.7066 no . .
C21 H94 3.3869 no . 2_656
C21 H95 3.0275 no . 2_656
C22 H10C 3.4339 no . .
C22 H38B 3.2684 no . 1_655
C22 H81 2.8189 no . .
C22 H82 3.1227 no . .
C22 H94 3.3767 no . 2_656
C23 H38B 3.2485 no . 1_655
C23 H81 3.3614 no . .
C23 H82 2.8382 no . .
C23 H94 2.8987 no . 2_656
C23 H99A 3.4546 no . 2_656
C23 H99C 3.1119 no . 2_656
C24 H38B 3.2042 no . 1_655
C24 H82 2.8290 no . .
C24 H87C 3.3708 no . .
C24 H88C 3.4850 no . .
C24 H99C 3.2637 no . 2_656
C25 H38B 3.2128 no . 1_655
C25 H82 3.0649 no . .
C25 H87C 2.8492 no . .
C26 H38B 3.2061 no . 1_655
C26 H38C 3.5985 no . 1_655
C26 H54 3.0563 no . 1_655
C26 H82 3.2966 no . .
C26 H87C 3.4283 no . .
C27 H10C 3.2544 no . .
C27 H38A 3.5940 no . 1_655
C27 H38B 3.2144 no . 1_655
C27 H54 3.5629 no . 1_655
C27 H81 3.2492 no . .
C27 H82 3.3413 no . .
C29 H48B 3.5541 no . 4_555
C29 H87C 3.0935 no . .
C29 H97A 3.4570 no . 4_655
C29 H97C 3.2226 no . 4_655
C29 H98A 3.2999 no . 4_655
C29 H98B 3.0358 no . 4_655
C30 H30C 3.2855 no . 3_757
C30 H53 3.2262 no . 1_655
C30 H87A 3.3812 no . 3_757
C30 H87B 3.1097 no . 3_757
C30 H87C 3.1419 no . .
C31 H10A 3.4854 no . 2_656
C32 H91 3.3375 no . .
C33 H49B 3.4257 no . 1_455
C33 H49C 3.1892 no . 1_455
C35 H72 3.5441 no . 2_656
C36 H10A 3.2873 no . 2_656
C36 H72 3.5257 no . 2_656
C38 H49C 3.5345 no . 1_455
C39 H97A 3.1517 no . 4_555
C39 H98C 3.3448 no . 2_556
C40 H55 3.1102 no . 2_556
C40 H56 3.4108 no . 2_556
C40 H98C 3.2518 no . 2_556
C45 H72 3.0347 no . .
C46 H10C 3.2516 no . .
C46 H72 3.0788 no . .
C48 H29A 3.4590 no . 4_554
C48 H88A 3.1076 no . 4_554
C49 H33 3.2835 no . 1_655
C49 H38A 3.3798 no . 1_655
C49 H40B 3.4555 no . 1_655
C50 H40C 3.1297 no . 2_646
C50 H55 3.3320 no . 1_655
C50 H98B 3.5453 no . 1_655
C51 H42 3.4812 no . 2_646
C51 H89A 3.3077 no . 3_657
C52 H33 3.2535 no . .
C52 H42 3.4797 no . 2_646
C52 H43 3.1582 no . 2_646
C53 H30A 3.0968 no . 1_455
C53 H33 3.4624 no . .
C53 H38C 3.0936 no . .
C53 H43 3.1791 no . 2_646
C53 H48C 3.5720 no . 2_646
C54 H26 3.1459 no . 1_455
C54 H30A 3.5452 no . 1_455
C54 H38C 3.4127 no . .
C54 H43 3.3653 no . 2_646
C54 H48C 3.4609 no . 2_646
C54 H49A 3.5557 no . 2_646
C55 H33 3.5688 no . .
C55 H40B 3.1122 no . 2_546
C55 H43 3.5628 no . 2_646
C55 H49A 3.3476 no . 2_646
C55 H50C 3.1235 no . 1_455
C56 H32 3.5766 no . .
C56 H33 3.4113 no . .
C56 H40B 3.3717 no . 2_546
C56 H43 3.5432 no . 2_646
C56 H50A 3.5897 no . 1_455
C56 H50C 3.5826 no . 1_455
C57 H32 3.1227 no . .
C57 H33 3.2653 no . .
C57 H42 3.2033 no . 2_646
C57 H43 3.3129 no . 2_646
C58 H32 3.0201 no . .
C58 H42 2.8719 no . 2_646
C59 H32 3.2855 no . .
C59 H42 3.3672 no . 2_646
C62 H42 3.3386 no . 2_646
C63 H42 2.9308 no . 2_646
C64 H89A 3.1255 no . 3_657
C64 H89B 3.0634 no . 3_657
C65 H4 3.5163 no . 4_555
C65 H19A 3.5093 no . .
C65 H79A 3.0323 no . 4_555
C65 H89B 3.2540 no . 3_657
C67 H4 3.1562 no . 4_555
C67 H30A 3.4778 no . 1_455
C67 H38C 3.3879 no . .
C67 H39A 3.4548 no . .
C67 H89A 3.2690 no . 3_657
C67 H89B 2.8702 no . 3_657
C69 H36 3.2747 no . 2_646
C69 H46 3.0891 no . .
C70 H19B 3.2414 no . 2_646
C70 H36 2.8978 no . 2_646
C70 H46 3.0529 no . .
C71 H6 3.4775 no . .
C71 H19B 3.2862 no . 2_646
C71 H36 3.1916 no . 2_646
C72 H5 3.4554 no . .
C72 H6 3.1644 no . .
C72 H35 3.4290 no . 2_646
C72 H36 3.1966 no . 2_646
C72 H79B 3.3815 no . 3_656
C73 H5 3.1020 no . .
C73 H79B 2.8162 no . 3_656
C74 H5 3.0583 no . .
C74 H79B 2.6817 no . 3_656
C75 H5 3.3307 no . .
C75 H78A 3.3953 no . 3_656
C75 H78C 3.4780 no . 3_656
C75 H79B 3.1860 no . 3_656
C75 H79C 3.5185 no . 3_656
C76 H19B 3.4925 no . 2_646
C76 H78C 3.4821 no . 3_656
C76 H79C 3.5351 no . 3_656
C78 H23 3.3012 no . 4_554
C78 H75 3.4045 no . 3_656
C78 H79B 3.5697 no . 3_656
C78 H88C 3.5862 no . 4_554
C79 H19A 3.4072 no . 4_554
C79 H19B 3.3574 no . 4_554
C81 H19C 3.1462 no . .
C82 H78B 3.4423 no . 4_555
C84 H89C 2.8364 no . 3_657
C85 H89C 2.9183 no . 3_657
C87 H29A 3.3638 no . .
C87 H30A 3.5800 no . 3_757
C87 H30B 3.3587 no . .
C87 H30C 2.9953 no . 3_757
C88 H5 3.4987 no . 4_555
C88 H48A 3.1813 no . 4_555
C88 H78B 3.3028 no . 4_555
C89 H84 3.3659 no . 3_657
C89 H85 3.1911 no . 3_657
C90 H32 3.5625 no . .
C91 H32 3.1472 no . .
C92 H3 3.5731 no . .
C93 H40A 3.5503 no . 2_546
C94 H23 3.1980 no . 2_646
C94 H40A 3.0727 no . 2_546
C96 H29B 3.4809 no . 4_454
C97 H29B 2.8565 no . 4_454
C97 H39A 3.5260 no . 4_554
C98 H29A 3.5081 no . 4_454
C98 H29B 2.9055 no . 4_454
C98 H40A 3.5642 no . 2_546
C98 H99B 3.2641 no . 3_556
C99 H23 3.1491 no . 2_646
C99 H24 3.4328 no . 2_646
C99 H98A 3.2546 no . 3_556
C99 H99B 3.3831 no . 3_556
C100 H27 3.4172 no . .
C100 H46 3.0601 no . .
H3 C92 3.5731 no . .
H3 H29C 3.4341 no . 4_454
H3 H87A 3.0669 no . 2_656
H3 H92 2.7483 no . .
H3 H97C 2.9209 no . .
H4 N66 3.3786 no . 4_554
H4 N68 2.8618 no . 4_554
H4 C65 3.5163 no . 4_554
H4 C67 3.1562 no . 4_554
H4 H84 3.3126 no . 2_656
H4 H89B 2.8661 no . 2_656
H4 H97B 3.3221 no . .
H4 H97C 3.1812 no . .
H5 N66 2.9290 no . 4_554
H5 C72 3.4554 no . .
H5 C73 3.1020 no . .
H5 C74 3.0583 no . .
H5 C75 3.3307 no . .
H5 C88 3.4987 no . 4_554
H5 H73 3.4338 no . .
H5 H78B 3.5999 no . .
H5 H84 3.3433 no . 2_656
H5 H88B 2.5251 no . 4_554
H6 C71 3.4775 no . .
H6 C72 3.1644 no . .
H6 H72 3.1517 no . .
H6 H85 3.2356 no . 2_656
H6 H88B 3.2424 no . 4_554
H10A N16 3.2747 no . 2_646
H10A C1 3.5189 no . 2_646
H10A C12 3.1666 no . 2_646
H10A C13 3.1963 no . 2_646
H10A C14 3.5362 no . 2_646
H10A C15 3.1003 no . 2_646
H10A C31 3.4854 no . 2_646
H10A C36 3.2873 no . 2_646
H10A H36 2.7410 no . 2_646
H10A H46 2.8522 no . .
H10B N16 3.5347 no . 2_646
H10B C1 2.9917 no . 2_646
H10B C13 3.2289 no . 2_646
H10B C14 2.9961 no . 2_646
H10B C15 3.0554 no . 2_646
H10B H27 3.3205 no . .
H10C C10 3.5007 no . .
H10C C20 2.9831 no . .
H10C C21 2.9541 no . .
H10C C22 3.4339 no . .
H10C C27 3.2544 no . .
H10C C46 3.2516 no . .
H10C H27 2.7483 no . .
H10C H46 2.4682 no . .
H19A C65 3.5093 no . .
H19A C79 3.4072 no . 4_555
H19A H78C 3.5288 no . 4_555
H19A H79A 3.4637 no . 4_555
H19A H79C 2.5474 no . 4_555
H19B C70 3.2414 no . 2_656
H19B C71 3.2862 no . 2_656
H19B C76 3.4925 no . 2_656
H19B C79 3.3574 no . 4_555
H19B H76 3.5151 no . 2_656
H19B H78C 2.8006 no . 4_555
H19B H79C 2.3792 no . 4_555
H19C C81 3.1462 no . .
H19C H78C 2.8368 no . 4_555
H19C H79C 2.9794 no . 4_555
H19C H81 2.4863 no . .
H23 C78 3.3012 no . 4_555
H23 C94 3.1980 no . 2_656
H23 C99 3.1491 no . 2_656
H23 H78A 3.2194 no . 4_555
H23 H78B 3.2799 no . 4_555
H23 H78C 2.8645 no . 4_555
H23 H82 3.2422 no . .
H23 H94 2.3530 no . 2_656
H23 H99A 2.7086 no . 2_656
H23 H99C 2.7003 no . 2_656
H24 C99 3.4328 no . 2_656
H24 H82 3.2555 no . .
H24 H87C 3.5600 no . .
H24 H88C 3.2937 no . .
H24 H98A 2.9350 no . 4_655
H24 H99A 3.2966 no . 2_656
H24 H99B 3.4878 no . 2_656
H24 H99C 2.9671 no . 2_656
H26 N18 3.2117 no . 2_646
H26 C17 3.4132 no . 2_646
H26 C54 3.1459 no . 1_655
H26 H53 3.3591 no . 1_655
H26 H54 2.3092 no . 1_655
H27 N16 3.0802 no . 2_646
H27 C15 3.5179 no . 2_646
H27 C100 3.4172 no . .
H27 H10B 3.3205 no . .
H27 H10C 2.7483 no . .
H27 H54 3.2974 no . 1_655
H27 H81 3.4608 no . .
H29A C48 3.4590 no . 4_555
H29A C87 3.3638 no . .
H29A C98 3.5081 no . 4_655
H29A H48A 2.8863 no . 4_555
H29A H48B 3.1593 no . 4_555
H29A H87B 3.1679 no . .
H29A H87C 2.7132 no . .
H29A H88A 3.3796 no . .
H29A H88C 3.1204 no . .
H29A H98A 3.1847 no . 4_655
H29A H98B 2.9213 no . 4_655
H29B C96 3.4809 no . 4_655
H29B C97 2.8565 no . 4_655
H29B C98 2.9055 no . 4_655
H29B H97A 2.4957 no . 4_655
H29B H97C 2.4741 no . 4_655
H29B H98A 2.5632 no . 4_655
H29B H98B 2.5231 no . 4_655
H29C N18 2.6922 no . 4_655
H29C H3 3.4341 no . 4_655
H29C H30B 3.5300 no . 3_757
H29C H48A 3.5546 no . 4_555
H29C H48B 3.0999 no . 4_555
H29C H87B 3.5158 no . .
H29C H87C 3.3984 no . .
H29C H97C 3.1220 no . 4_655
H29C H98B 3.1864 no . 4_655
H30A N68 2.8798 no . 1_655
H30A C53 3.0968 no . 1_655
H30A C54 3.5452 no . 1_655
H30A C67 3.4778 no . 1_655
H30A C87 3.5800 no . 3_757
H30A H53 2.2583 no . 1_655
H30A H54 3.1696 no . 1_655
H30A H87A 3.3402 no . 3_757
H30A H87B 2.9208 no . 3_757
H30B N18 2.5779 no . 2_646
H30B C17 3.4564 no . 2_646
H30B C87 3.3587 no . .
H30B H29C 3.5300 no . 3_757
H30B H30C 2.8640 no . 3_757
H30B H53 3.5614 no . 1_655
H30B H54 3.5831 no . 1_655
H30B H87A 3.1991 no . .
H30B H87B 3.5730 no . .
H30B H87B 3.2668 no . 3_757
H30B H87C 2.8042 no . .
H30C N18 3.3469 no . 4_655
H30C C30 3.2855 no . 3_757
H30C C87 2.9953 no . 3_757
H30C H30B 2.8640 no . 3_757
H30C H30C 2.8369 no . 3_757
H30C H87A 2.5980 no . 3_757
H30C H87B 2.6502 no . 3_757
H30C H87C 3.4185 no . .
H30C H87C 3.2981 no . 3_757
H32 C56 3.5766 no . .
H32 C57 3.1227 no . .
H32 C58 3.0201 no . .
H32 C59 3.2855 no . .
H32 C90 3.5625 no . .
H32 C91 3.1472 no . .
H32 H49B 3.5699 no . 1_455
H32 H91 2.4688 no . .
H33 C49 3.2835 no . 1_455
H33 C52 3.2535 no . .
H33 C53 3.4624 no . .
H33 C55 3.5688 no . .
H33 C56 3.4113 no . .
H33 C57 3.2653 no . .
H33 H49B 3.2029 no . 1_455
H33 H49C 2.6013 no . 1_455
H35 C72 3.4290 no . 2_656
H35 H45 3.4212 no . 2_656
H35 H50B 3.5052 no . 2_656
H35 H72 2.8975 no . 2_656
H36 C69 3.2747 no . 2_656
H36 C70 2.8978 no . 2_656
H36 C71 3.1916 no . 2_656
H36 C72 3.1966 no . 2_656
H36 H10A 2.7410 no . 2_656
H36 H72 2.8648 no . 2_656
H38A C27 3.5940 no . 1_455
H38A C49 3.3798 no . 1_455
H38A H49A 3.3268 no . 1_455
H38A H49C 2.6018 no . 1_455
H38B C22 3.2684 no . 1_455
H38B C23 3.2485 no . 1_455
H38B C24 3.2042 no . 1_455
H38B C25 3.2128 no . 1_455
H38B C26 3.2061 no . 1_455
H38B C27 3.2144 no . 1_455
H38B H99C 3.5286 no . 2_556
H38C N68 3.1355 no . .
H38C C26 3.5985 no . 1_455
H38C C53 3.0936 no . .
H38C C54 3.4127 no . .
H38C C67 3.3879 no . .
H38C H53 3.0111 no . .
H38C H54 3.5581 no . .
H39A N68 3.0096 no . .
H39A C67 3.4548 no . .
H39A C97 3.5260 no . 4_555
H39A H79A 3.4808 no . 4_555
H39A H97A 2.7528 no . 4_555
H39A H97B 3.4434 no . 4_555
H39B H97A 2.7298 no . 4_555
H39B H98C 2.8139 no . 2_556
H39B H99B 3.1202 no . 4_555
H39B H99C 2.9423 no . 2_556
H39C H97A 3.5576 no . 4_555
H39C H98C 3.0948 no . 2_556
H40A C93 3.5503 no . 2_556
H40A C94 3.0727 no . 2_556
H40A C98 3.5642 no . 2_556
H40A H55 3.5817 no . 2_556
H40A H56 3.1999 no . 2_556
H40A H94 2.8477 no . 2_556
H40A H98C 2.6636 no . 2_556
H40A H99C 3.1778 no . 2_556
H40B C49 3.4555 no . 1_455
H40B C55 3.1122 no . 2_556
H40B C56 3.3717 no . 2_556
H40B H49A 2.7866 no . 1_455
H40B H49C 3.3284 no . 1_455
H40B H55 2.5572 no . 2_556
H40B H56 3.0667 no . 2_556
H40C C50 3.1297 no . 2_656
H40C H50A 3.2278 no . 2_656
H40C H50B 2.6921 no . 2_656
H40C H50C 2.9634 no . 2_656
H40C H55 2.8224 no . 2_556
H40C H56 3.4047 no . 2_556
H40C H98C 3.0343 no . 2_556
H42 C51 3.4812 no . 2_656
H42 C52 3.4797 no . 2_656
H42 C57 3.2033 no . 2_656
H42 C58 2.8719 no . 2_656
H42 C59 3.3672 no . 2_656
H42 C62 3.3386 no . 2_656
H42 C63 2.9308 no . 2_656
H42 H85 3.0268 no . 2_656
H42 H95 3.4541 no . 2_656
H43 C52 3.1582 no . 2_656
H43 C53 3.1791 no . 2_656
H43 C54 3.3653 no . 2_656
H43 C55 3.5628 no . 2_656
H43 C56 3.5432 no . 2_656
H43 C57 3.3129 no . 2_656
H43 H53 3.5863 no . 2_656
H43 H88A 3.5545 no . 4_554
H43 H89A 3.4453 no . 4_554
H45 H35 3.4212 no . 2_646
H45 H72 2.8776 no . .
H46 C69 3.0891 no . .
H46 C70 3.0529 no . .
H46 C100 3.0601 no . .
H46 H10A 2.8522 no . .
H46 H10C 2.4682 no . .
H46 H72 2.9613 no . .
H48A C88 3.1813 no . 4_554
H48A H29A 2.8863 no . 4_554
H48A H29C 3.5546 no . 4_554
H48A H87B 3.2598 no . 4_554
H48A H88A 2.2800 no . 4_554
H48A H88C 3.3323 no . 4_554
H48B N18 2.8964 no . 1_655
H48B C17 3.3085 no . 1_655
H48B C29 3.5541 no . 4_554
H48B H29A 3.1593 no . 4_554
H48B H29C 3.0999 no . 4_554
H48B H98B 3.2029 no . 1_655
H48C N18 3.5947 no . 1_655
H48C C53 3.5720 no . 2_656
H48C C54 3.4609 no . 2_656
H48C H54 3.3931 no . 2_656
H48C H87B 3.3496 no . 4_554
H48C H88A 3.1378 no . 4_554
H49A C54 3.5557 no . 2_656
H49A C55 3.3476 no . 2_656
H49A H38A 3.3268 no . 1_655
H49A H40B 2.7866 no . 1_655
H49A H55 3.3186 no . 2_656
H49B C14 3.5703 no . 1_655
H49B C15 3.3603 no . 1_655
H49B C17 3.4782 no . 1_655
H49B C33 3.4257 no . 1_655
H49B H32 3.5699 no . 1_655
H49B H33 3.2029 no . 1_655
H49C C33 3.1892 no . 1_655
H49C C38 3.5345 no . 1_655
H49C H33 2.6013 no . 1_655
H49C H38A 2.6018 no . 1_655
H49C H40B 3.3284 no . 1_655
H50A C56 3.5897 no . 1_655
H50A H40C 3.2278 no . 2_646
H50A H55 3.3781 no . 1_655
H50A H56 3.0956 no . 1_655
H50A H92 3.5843 no . 1_655
H50A H98B 3.0145 no . 1_655
H50A H98C 3.3656 no . 1_655
H50B H35 3.5052 no . 2_646
H50B H40C 2.6921 no . 2_646
H50B H98B 3.2243 no . 1_655
H50B H98C 3.2072 no . 1_655
H50C C55 3.1235 no . 1_655
H50C C56 3.5826 no . 1_655
H50C H40C 2.9634 no . 2_646
H50C H55 2.5342 no . 1_655
H50C H56 3.4239 no . 1_655
H53 C30 3.2262 no . 1_455
H53 H26 3.3591 no . 1_455
H53 H30A 2.2583 no . 1_455
H53 H30B 3.5614 no . 1_455
H53 H38C 3.0111 no . .
H53 H43 3.5863 no . 2_646
H53 H87B 3.5694 no . 3_657
H53 H89A 3.2203 no . 3_657
H54 N16 3.0486 no . 2_546
H54 C26 3.0563 no . 1_455
H54 C27 3.5629 no . 1_455
H54 H26 2.3092 no . 1_455
H54 H27 3.2974 no . 1_455
H54 H30A 3.1696 no . 1_455
H54 H30B 3.5831 no . 1_455
H54 H38C 3.5581 no . .
H54 H48C 3.3931 no . 2_646
H55 N16 2.9778 no . 2_546
H55 C40 3.1102 no . 2_546
H55 C50 3.3320 no . 1_455
H55 H40A 3.5817 no . 2_546
H55 H40B 2.5572 no . 2_546
H55 H40C 2.8224 no . 2_546
H55 H49A 3.3186 no . 2_646
H55 H50A 3.3781 no . 1_455
H55 H50C 2.5342 no . 1_455
H56 C40 3.4108 no . 2_546
H56 H40A 3.1999 no . 2_546
H56 H40B 3.0667 no . 2_546
H56 H40C 3.4047 no . 2_546
H56 H50A 3.0956 no . 1_455
H56 H50C 3.4239 no . 1_455
H72 C35 3.5441 no . 2_646
H72 C36 3.5257 no . 2_646
H72 C45 3.0347 no . .
H72 C46 3.0788 no . .
H72 H6 3.1517 no . .
H72 H35 2.8975 no . 2_646
H72 H36 2.8648 no . 2_646
H72 H45 2.8776 no . .
H72 H46 2.9613 no . .
H73 H5 3.4338 no . .
H73 H79B 3.0968 no . 3_656
H73 H88B 3.4212 no . 4_554
H73 H88C 3.4729 no . 4_554
H75 N77 3.3908 no . 3_656
H75 C78 3.4045 no . 3_656
H75 H78A 2.9252 no . 3_656
H75 H78C 3.4158 no . 3_656
H76 H19B 3.5151 no . 2_646
H76 H78C 3.4210 no . 3_656
H78A C75 3.3953 no . 3_656
H78A H23 3.2194 no . 4_554
H78A H75 2.9252 no . 3_656
H78A H79B 3.0873 no . 3_656
H78A H99A 2.8727 no . 3_656
H78B N66 2.7686 no . 4_554
H78B C82 3.4423 no . 4_554
H78B C88 3.3028 no . 4_554
H78B H5 3.5999 no . .
H78B H23 3.2799 no . 4_554
H78B H82 3.1217 no . 4_554
H78B H88B 3.0451 no . 4_554
H78B H88C 2.6727 no . 4_554
H78C N66 3.4763 no . 4_554
H78C C19 3.2085 no . 4_554
H78C C75 3.4780 no . 3_656
H78C C76 3.4821 no . 3_656
H78C H19A 3.5288 no . 4_554
H78C H19B 2.8006 no . 4_554
H78C H19C 2.8368 no . 4_554
H78C H23 2.8645 no . 4_554
H78C H75 3.4158 no . 3_656
H78C H76 3.4210 no . 3_656
H78C H99A 3.5276 no . 3_656
H79A N66 2.7192 no . 4_554
H79A C65 3.0323 no . 4_554
H79A H19A 3.4637 no . 4_554
H79A H39A 3.4808 no . 4_554
H79B N77 3.0312 no . 3_656
H79B C72 3.3815 no . 3_656
H79B C73 2.8162 no . 3_656
H79B C74 2.6817 no . 3_656
H79B C75 3.1860 no . 3_656
H79B C78 3.5697 no . 3_656
H79B H73 3.0968 no . 3_656
H79B H78A 3.0873 no . 3_656
H79C N66 3.3041 no . 4_554
H79C C19 2.7809 no . 4_554
H79C C75 3.5185 no . 3_656
H79C C76 3.5351 no . 3_656
H79C H19A 2.5474 no . 4_554
H79C H19B 2.3792 no . 4_554
H79C H19C 2.9794 no . 4_554
H81 C19 3.4166 no . .
H81 C20 3.0649 no . .
H81 C21 2.7066 no . .
H81 C22 2.8189 no . .
H81 C23 3.3614 no . .
H81 C27 3.2492 no . .
H81 H19C 2.4863 no . .
H81 H27 3.4608 no . .
H82 C22 3.1227 no . .
H82 C23 2.8382 no . .
H82 C24 2.8290 no . .
H82 C25 3.0649 no . .
H82 C26 3.2966 no . .
H82 C27 3.3413 no . .
H82 H23 3.2422 no . .
H82 H24 3.2555 no . .
H82 H78B 3.1217 no . 4_555
H84 C3 3.5762 no . 2_646
H84 C4 3.1123 no . 2_646
H84 C5 3.1415 no . 2_646
H84 C89 3.3659 no . 3_657
H84 H4 3.3126 no . 2_646
H84 H5 3.3433 no . 2_646
H84 H84 3.0789 no . 3_657
H84 H89C 2.3949 no . 3_657
H85 C5 3.5437 no . 2_646
H85 C6 3.1037 no . 2_646
H85 C7 3.2670 no . 2_646
H85 C89 3.1911 no . 3_657
H85 H6 3.2356 no . 2_646
H85 H42 3.0268 no . 2_646
H85 H89A 2.9866 no . 3_657
H85 H89C 2.5576 no . 3_657
H87A N18 3.2165 no . 2_646
H87A C3 3.5666 no . 2_646
H87A C30 3.3812 no . 3_757
H87A H3 3.0669 no . 2_646
H87A H30A 3.3402 no . 3_757
H87A H30B 3.1991 no . .
H87A H30C 2.5980 no . 3_757
H87B C30 3.1097 no . 3_757
H87B H29A 3.1679 no . .
H87B H29C 3.5158 no . .
H87B H30A 2.9208 no . 3_757
H87B H30B 3.5730 no . .
H87B H30B 3.2668 no . 3_757
H87B H30C 2.6502 no . 3_757
H87B H48A 3.2598 no . 4_555
H87B H48C 3.3496 no . 4_555
H87B H53 3.5694 no . 3_657
H87C N28 2.6505 no . .
H87C C24 3.3708 no . .
H87C C25 2.8492 no . .
H87C C26 3.4283 no . .
H87C C29 3.0935 no . .
H87C C30 3.1419 no . .
H87C H24 3.5600 no . .
H87C H29A 2.7132 no . .
H87C H29C 3.3984 no . .
H87C H30B 2.8042 no . .
H87C H30C 3.4185 no . .
H87C H30C 3.2981 no . 3_757
H88A C48 3.1076 no . 4_555
H88A H29A 3.3796 no . .
H88A H43 3.5545 no . 4_555
H88A H48A 2.2800 no . 4_555
H88A H48C 3.1378 no . 4_555
H88B C5 3.2267 no . 4_555
H88B C6 3.5815 no . 4_555
H88B H5 2.5251 no . 4_555
H88B H6 3.2424 no . 4_555
H88B H73 3.4212 no . 4_555
H88B H78B 3.0451 no . 4_555
H88C C24 3.4850 no . .
H88C C78 3.5862 no . 4_555
H88C H24 3.2937 no . .
H88C H29A 3.1204 no . .
H88C H48A 3.3323 no . 4_555
H88C H73 3.4729 no . 4_555
H88C H78B 2.6727 no . 4_555
H89A C51 3.3077 no . 3_657
H89A C64 3.1255 no . 3_657
H89A C67 3.2690 no . 3_657
H89A H43 3.4453 no . 4_555
H89A H53 3.2203 no . 3_657
H89A H85 2.9866 no . 3_657
H89B N68 3.1927 no . 3_657
H89B C4 3.3069 no . 2_646
H89B C64 3.0634 no . 3_657
H89B C65 3.2540 no . 3_657
H89B C67 2.8702 no . 3_657
H89B H4 2.8661 no . 2_646
H89C C84 2.8364 no . 3_657
H89C C85 2.9183 no . 3_657
H89C H84 2.3949 no . 3_657
H89C H85 2.5576 no . 3_657
H89C H89C 3.4511 no . 3_657
H91 C1 2.8178 no . .
H91 C2 3.0590 no . .
H91 C7 3.5753 no . .
H91 C8 3.5866 no . .
H91 C13 3.0708 no . .
H91 C14 3.4162 no . .
H91 C32 3.3375 no . .
H91 H32 2.4688 no . .
H92 C2 3.3662 no . .
H92 C3 3.0028 no . .
H92 C17 3.5621 no . .
H92 H3 2.7483 no . .
H92 H50A 3.5843 no . 1_455
H94 C21 3.3869 no . 2_646
H94 C22 3.3767 no . 2_646
H94 C23 2.8987 no . 2_646
H94 H23 2.3530 no . 2_646
H94 H40A 2.8477 no . 2_546
H95 C10 3.3047 no . 2_646
H95 C20 2.8103 no . 2_646
H95 C21 3.0275 no . 2_646
H95 H42 3.4541 no . 2_646
H97A N68 3.3476 no . 4_554
H97A C29 3.4570 no . 4_454
H97A C39 3.1517 no . 4_554
H97A H29B 2.4957 no . 4_454
H97A H39A 2.7528 no . 4_554
H97A H39B 2.7298 no . 4_554
H97A H39C 3.5576 no . 4_554
H97B H4 3.3221 no . .
H97B H39A 3.4434 no . 4_554
H97C N68 3.5122 no . 4_554
H97C C3 3.3247 no . .
H97C C4 3.4767 no . .
H97C C29 3.2226 no . 4_454
H97C H3 2.9209 no . .
H97C H4 3.1812 no . .
H97C H29B 2.4741 no . 4_454
H97C H29C 3.1220 no . 4_454
H98A C29 3.2999 no . 4_454
H98A C99 3.2546 no . 3_556
H98A H24 2.9350 no . 4_454
H98A H29A 3.1847 no . 4_454
H98A H29B 2.5632 no . 4_454
H98A H99A 3.5856 no . 3_556
H98A H99B 2.5009 no . 3_556
H98A H99C 3.2678 no . 3_556
H98B C29 3.0358 no . 4_454
H98B C50 3.5453 no . 1_455
H98B H29A 2.9213 no . 4_454
H98B H29B 2.5231 no . 4_454
H98B H29C 3.1864 no . 4_454
H98B H48B 3.2029 no . 1_455
H98B H50A 3.0145 no . 1_455
H98B H50B 3.2243 no . 1_455
H98C C39 3.3448 no . 2_546
H98C C40 3.2518 no . 2_546
H98C H39B 2.8139 no . 2_546
H98C H39C 3.0948 no . 2_546
H98C H40A 2.6636 no . 2_546
H98C H40C 3.0343 no . 2_546
H98C H50A 3.3656 no . 1_455
H98C H50B 3.2072 no . 1_455
H98C H99B 3.2701 no . 3_556
H99A C23 3.4546 no . 2_646
H99A H23 2.7086 no . 2_646
H99A H24 3.2966 no . 2_646
H99A H78A 2.8727 no . 3_656
H99A H78C 3.5276 no . 3_656
H99A H98A 3.5856 no . 3_556
H99B C98 3.2641 no . 3_556
H99B C99 3.3831 no . 3_556
H99B H24 3.4878 no . 2_646
H99B H39B 3.1202 no . 4_554
H99B H98A 2.5009 no . 3_556
H99B H98C 3.2701 no . 3_556
H99B H99B 2.6326 no . 3_556
H99B H99C 3.4120 no . 3_556
H99C C23 3.1119 no . 2_646
H99C C24 3.2637 no . 2_646
H99C H23 2.7003 no . 2_646
H99C H24 2.9671 no . 2_646
H99C H38B 3.5286 no . 2_546
H99C H39B 2.9423 no . 2_546
H99C H40A 3.1778 no . 2_546
H99C H98A 3.2678 no . 3_556
H99C H99B 3.4120 no . 3_556

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.150 0.620 0.218 13 0 ' '
2 0.150 0.880 0.718 13 0 ' '
3 0.181 0.858 0.451 28 0 ' '
4 0.181 0.642 0.951 28 0 ' '
5 0.819 0.358 0.048 29 0 ' '
6 0.819 0.142 0.548 28 0 ' '
7 0.850 0.120 0.282 13 0 ' '
8 0.850 0.380 0.782 13 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_H_dcv
_database_code_depnum_ccdc_archive 'CCDC 1920274'
loop_
_audit_author_name
_audit_author_address
'Shin-ichiro Kato'
;The University of Shiga Prefecture
Japan
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C46.5 H43 N3 O0.5'
_chemical_formula_moiety         'C46.5 H43 N3 O0.5'
_chemical_formula_weight         651.87
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.3124(11)
_cell_length_b                   17.3674(16)
_cell_length_c                   17.7864(16)
_cell_angle_alpha                78.525(8)
_cell_angle_beta                 77.087(8)
_cell_angle_gamma                70.127(7)
_cell_volume                     3735.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7735
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388.00
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.999

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            122723
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         3.031
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             17126
_reflns_number_gt                10375
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2415
_refine_ls_wR_factor_gt          0.2219
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17126
_refine_ls_number_parameters     903
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1226P)²+0.8934P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O99 O 0.7910(14) 0.2276(8) 0.2692(14) 0.687(15) Uani 1 2 d . . .
N16 N 0.15005(19) 0.19049(13) 0.79624(11) 0.0620(6) Uani 1 2 d . . .
N18 N 0.03034(17) 0.40917(13) 0.65922(10) 0.0568(5) Uani 1 2 d . . .
N27 N -0.04126(19) 0.33912(14) -0.07672(13) 0.0647(6) Uani 1 2 d . . .
N65 N 0.46092(17) 0.09878(13) -0.15269(10) 0.0565(5) Uani 1 2 d . . .
N67 N 0.3340(2) 0.31687(13) -0.28607(12) 0.0642(6) Uani 1 2 d . . .
N76 N 0.5284(2) 0.15826(15) 0.59225(14) 0.0730(7) Uani 1 2 d . . .
C1 C 0.17843(15) 0.21307(13) 0.59147(11) 0.0396(5) Uani 1 2 d . . .
C2 C 0.21161(16) 0.12181(14) 0.59846(12) 0.0437(5) Uani 1 2 d . . .
C3 C 0.25029(17) 0.06039(14) 0.65827(13) 0.0508(6) Uani 1 2 d . . .
C4 C 0.2744(2) -0.02221(15) 0.64882(14) 0.0604(7) Uani 1 2 d . . .
C5 C 0.25990(19) -0.04334(14) 0.58213(14) 0.0606(7) Uani 1 2 d . . .
C6 C 0.22098(18) 0.01725(14) 0.52191(13) 0.0532(6) Uani 1 2 d . . .
C7 C 0.19822(16) 0.09977(13) 0.53016(12) 0.0429(5) Uani 1 2 d . . .
C8 C 0.16681(15) 0.17680(13) 0.47479(11) 0.0406(5) Uani 1 2 d . . .
C9 C 0.14515(16) 0.18680(13) 0.40042(12) 0.0417(5) Uani 1 2 d . . .
C10 C 0.13067(16) 0.26711(13) 0.35651(11) 0.0420(5) Uani 1 2 d . . .
C11 C 0.14341(16) 0.33010(13) 0.38744(11) 0.0411(5) Uani 1 2 d . . .
C12 C 0.16421(15) 0.32096(13) 0.46313(11) 0.0391(5) Uani 1 2 d . . .
C13 C 0.16867(15) 0.24348(13) 0.50873(11) 0.0388(4) Uani 1 2 d . . .
C14 C 0.14329(16) 0.25678(13) 0.65305(11) 0.0405(5) Uani 1 2 d . . .
C15 C 0.14927(18) 0.21712(13) 0.73186(13) 0.0454(5) Uani 1 2 d . . .
C17 C 0.08419(18) 0.34311(14) 0.65105(11) 0.0438(5) Uani 1 2 d . . .
C19 C 0.10505(17) 0.28170(13) 0.28013(12) 0.0429(5) Uani 1 2 d . . .
C20 C 0.08208(16) 0.29320(13) 0.21638(12) 0.0405(5) Uani 1 2 d . . .
C21 C 0.05230(15) 0.30490(12) 0.14137(12) 0.0371(4) Uani 1 2 d . . .
C22 C 0.00836(19) 0.25016(14) 0.12261(15) 0.0518(6) Uani 1 2 d . . .
C23 C -0.0218(2) 0.26135(14) 0.05151(16) 0.0562(6) Uani 1 2 d . . .
C24 C -0.00894(16) 0.32744(14) -0.00628(13) 0.0451(5) Uani 1 2 d . . .
C25 C 0.03695(15) 0.38169(13) 0.01262(12) 0.0394(4) Uani 1 2 d . . .
C26 C 0.06587(15) 0.37065(12) 0.08446(11) 0.0371(4) Uani 1 2 d . . .
C28 C -0.0943(3) 0.2850(2) -0.09250(19) 0.0823(9) Uani 1 2 d . . .
C29 C -0.0207(3) 0.4018(2) -0.13678(15) 0.0736(8) Uani 1 2 d . . .
C30 C 0.18576(16) 0.38993(13) 0.48679(11) 0.0385(4) Uani 1 2 d . . .
C31 C 0.26597(16) 0.37745(14) 0.53141(13) 0.0461(5) Uani 1 2 d . . .
C32 C 0.28329(17) 0.44335(14) 0.55265(13) 0.0481(5) Uani 1 2 d . . .
C33 C 0.22166(17) 0.52502(13) 0.53183(12) 0.0428(5) Uani 1 2 d . . .
C34 C 0.14416(16) 0.53727(13) 0.48575(11) 0.0410(5) Uani 1 2 d . . .
C35 C 0.12724(15) 0.47156(13) 0.46314(11) 0.0384(4) Uani 1 2 d . . .
C36 C 0.2376(2) 0.59560(16) 0.56288(13) 0.0542(6) Uani 1 2 d . . .
C37 C 0.2013(3) 0.5853(2) 0.65210(16) 0.0845(10) Uani 1 2 d . . .
C38 C 0.3575(2) 0.59138(19) 0.54304(19) 0.0765(8) Uani 1 2 d . . .
C39 C 0.1699(2) 0.68049(15) 0.52876(16) 0.0629(7) Uani 1 2 d . . .
C40 C 0.13729(16) 0.11862(13) 0.36494(12) 0.0431(5) Uani 1 2 d . . .
C41 C 0.04936(19) 0.08830(15) 0.38938(15) 0.0579(6) Uani 1 2 d . . .
C42 C 0.04173(18) 0.02628(16) 0.35592(15) 0.0578(6) Uani 1 2 d . . .
C43 C 0.12207(17) -0.01035(13) 0.29624(12) 0.0447(5) Uani 1 2 d . . .
C44 C 0.20974(17) 0.02034(14) 0.27250(12) 0.0464(5) Uani 1 2 d . . .
C45 C 0.21697(17) 0.08365(13) 0.30575(12) 0.0441(5) Uani 1 2 d . . .
C46 C 0.10890(18) -0.07792(15) 0.25954(14) 0.0510(5) Uani 1 2 d . . .
C47 C 0.0812(2) -0.14623(16) 0.32320(16) 0.0642(7) Uani 1 2 d . . .
C48 C 0.0170(2) -0.03980(19) 0.21152(19) 0.0769(8) Uani 1 2 d . . .
C49 C 0.2125(2) -0.12031(16) 0.20608(14) 0.0599(6) Uani 1 2 d . . .
C50 C 0.31941(14) 0.29512(13) -0.08200(11) 0.0374(4) Uani 1 2 d . . .
C51 C 0.28886(15) 0.38644(12) -0.08897(12) 0.0398(5) Uani 1 2 d . . .
C52 C 0.25042(16) 0.44811(13) -0.14862(13) 0.0454(5) Uani 1 2 d . . .
C53 C 0.23058(17) 0.53051(13) -0.13951(14) 0.0497(6) Uani 1 2 d . . .
C54 C 0.25003(17) 0.55054(14) -0.07375(13) 0.0493(6) Uani 1 2 d . . .
C55 C 0.28786(16) 0.48947(13) -0.01400(12) 0.0447(5) Uani 1 2 d . . .
C56 C 0.30604(15) 0.40727(12) -0.02121(11) 0.0390(5) Uani 1 2 d . . .
C57 C 0.33693(15) 0.33001(12) 0.03384(11) 0.0376(4) Uani 1 2 d . . .
C58 C 0.35921(16) 0.31951(12) 0.10802(11) 0.0394(5) Uani 1 2 d . . .
C59 C 0.37411(16) 0.23933(13) 0.15148(11) 0.0408(5) Uani 1 2 d . . .
C60 C 0.36091(16) 0.17640(13) 0.12052(11) 0.0403(5) Uani 1 2 d . . .
C61 C 0.33794(15) 0.18636(12) 0.04539(11) 0.0377(4) Uani 1 2 d . . .
C62 C 0.33294(15) 0.26384(12) 0.00002(11) 0.0366(4) Uani 1 2 d . . .
C63 C 0.34935(16) 0.25160(13) -0.14341(11) 0.0386(5) Uani 1 2 d . . .
C64 C 0.40758(17) 0.16509(14) -0.14287(11) 0.0424(5) Uani 1 2 d . . .
C66 C 0.33908(18) 0.29051(13) -0.22193(13) 0.0451(5) Uani 1 2 d . . .
C68 C 0.40004(17) 0.22377(13) 0.22814(12) 0.0420(5) Uani 1 2 d . . .
C69 C 0.42158(16) 0.21094(13) 0.29259(12) 0.0412(5) Uani 1 2 d . . .
C70 C 0.44791(16) 0.19764(12) 0.36862(12) 0.0388(4) Uani 1 2 d . . .
C71 C 0.43721(15) 0.12909(12) 0.42216(11) 0.0377(4) Uani 1 2 d . . .
C72 C 0.46304(15) 0.11579(13) 0.49535(11) 0.0397(5) Uani 1 2 d . . .
C73 C 0.50191(18) 0.17081(14) 0.51940(13) 0.0480(5) Uani 1 2 d . . .
C74 C 0.5119(2) 0.23965(16) 0.46540(17) 0.0636(7) Uani 1 2 d . . .
C75 C 0.4851(2) 0.25296(14) 0.39272(15) 0.0569(6) Uani 1 2 d . . .
C77 C 0.5810(3) 0.2121(2) 0.6099(2) 0.0939(11) Uani 1 2 d . . .
C78 C 0.5239(3) 0.0876(2) 0.64503(15) 0.0806(9) Uani 1 2 d . . .
C79 C 0.31450(15) 0.11800(12) 0.02213(11) 0.0365(4) Uani 1 2 d . . .
C80 C 0.37503(15) 0.03607(12) 0.04318(10) 0.0366(4) Uani 1 2 d . . .
C81 C 0.35681(16) -0.02899(13) 0.02052(11) 0.0402(5) Uani 1 2 d . . .
C82 C 0.27626(17) -0.01600(13) -0.02336(11) 0.0415(5) Uani 1 2 d . . .
C83 C 0.21279(17) 0.06592(14) -0.04121(13) 0.0471(5) Uani 1 2 d . . .
C84 C 0.23103(16) 0.13121(13) -0.01949(13) 0.0455(5) Uani 1 2 d . . .
C85 C 0.2609(2) -0.08589(15) -0.05564(14) 0.0543(6) Uani 1 2 d . . .
C86 C 0.2950(4) -0.0741(2) -0.14463(16) 0.0944(11) Uani 1 2 d . . .
C87 C 0.1411(2) -0.08292(19) -0.0350(2) 0.0800(9) Uani 1 2 d . . .
C88 C 0.3293(2) -0.17168(15) -0.02349(15) 0.0572(6) Uani 1 2 d . . .
C89 C 0.36561(16) 0.38846(12) 0.14349(11) 0.0399(5) Uani 1 2 d . . .
C90 C 0.28156(16) 0.42551(13) 0.19920(11) 0.0410(5) Uani 1 2 d . . .
C91 C 0.28594(16) 0.49070(13) 0.23171(11) 0.0414(5) Uani 1 2 d . . .
C92 C 0.37461(16) 0.52042(13) 0.21036(12) 0.0402(5) Uani 1 2 d . . .
C93 C 0.45902(17) 0.48172(15) 0.15442(14) 0.0530(6) Uani 1 2 d . . .
C94 C 0.45462(17) 0.41776(15) 0.12189(14) 0.0534(6) Uani 1 2 d . . .
C95 C 0.38454(18) 0.59006(14) 0.24573(13) 0.0485(5) Uani 1 2 d . . .
C96 C 0.4751(2) 0.55339(19) 0.29530(18) 0.0743(8) Uani 1 2 d . . .
C97 C 0.2792(2) 0.63249(16) 0.29685(14) 0.0574(6) Uani 1 2 d . . .
C98 C 0.4138(2) 0.65649(15) 0.18090(15) 0.0601(6) Uani 1 2 d . . .
C100 C 0.6826(6) 0.2707(6) 0.2191(8) 0.368(9) Uani 1 2 d . . .
H3 H 0.25996 0.07462 0.70447 0.0610 Uiso 1 2 calc R . .
H4 H 0.30127 -0.0645 0.68891 0.0725 Uiso 1 2 calc R . .
H5 H 0.27661 -0.09998 0.57707 0.0727 Uiso 1 2 calc R . .
H6 H 0.21029 0.00244 0.47635 0.0638 Uiso 1 2 calc R . .
H10A H 0.63549 0.23542 0.23244 0.4418 Uiso 1 2 calc R . .
H10B H 0.70982 0.27514 0.16294 0.4418 Uiso 1 2 calc R . .
H10C H 0.64127 0.32574 0.23349 0.4418 Uiso 1 2 calc R . .
H11 H 0.13775 0.38183 0.35572 0.0493 Uiso 1 2 calc R . .
H22 H -0.00074 0.20444 0.15976 0.0621 Uiso 1 2 calc R . .
H23 H -0.05238 0.22343 0.04078 0.0675 Uiso 1 2 calc R . .
H25 H 0.0481 0.4266 -0.02486 0.0473 Uiso 1 2 calc R . .
H26 H 0.09585 0.40863 0.09578 0.0445 Uiso 1 2 calc R . .
H28A H -0.11177 0.30208 -0.14519 0.0987 Uiso 1 2 calc R . .
H28B H -0.0458 0.22803 -0.08829 0.0987 Uiso 1 2 calc R . .
H28C H -0.16115 0.28849 -0.05468 0.0987 Uiso 1 2 calc R . .
H29A H -0.04963 0.40058 -0.1824 0.0883 Uiso 1 2 calc R . .
H29B H -0.05575 0.45587 -0.11848 0.0883 Uiso 1 2 calc R . .
H29C H 0.05768 0.39238 -0.15096 0.0883 Uiso 1 2 calc R . .
H31 H 0.30888 0.32281 0.54716 0.0553 Uiso 1 2 calc R . .
H32 H 0.33875 0.43305 0.58232 0.0578 Uiso 1 2 calc R . .
H34 H 0.10199 0.59199 0.46948 0.0492 Uiso 1 2 calc R . .
H35 H 0.07472 0.48215 0.43085 0.0461 Uiso 1 2 calc R . .
H37A H 0.24389 0.53108 0.67493 0.1014 Uiso 1 2 calc R . .
H37B H 0.21254 0.62877 0.67373 0.1014 Uiso 1 2 calc R . .
H37C H 0.12423 0.58935 0.66422 0.1014 Uiso 1 2 calc R . .
H38A H 0.40182 0.53722 0.5646 0.0918 Uiso 1 2 calc R . .
H38B H 0.37935 0.59946 0.48638 0.0918 Uiso 1 2 calc R . .
H38C H 0.36781 0.63476 0.56548 0.0918 Uiso 1 2 calc R . .
H39A H 0.18253 0.72364 0.55008 0.0755 Uiso 1 2 calc R . .
H39B H 0.19094 0.68762 0.472 0.0755 Uiso 1 2 calc R . .
H39C H 0.09293 0.68461 0.54234 0.0755 Uiso 1 2 calc R . .
H41 H -0.0064 0.11098 0.42998 0.0695 Uiso 1 2 calc R . .
H42 H -0.01982 0.0075 0.37366 0.0694 Uiso 1 2 calc R . .
H44 H 0.26617 -0.00271 0.23242 0.0556 Uiso 1 2 calc R . .
H45 H 0.27767 0.1034 0.2876 0.0529 Uiso 1 2 calc R . .
H47A H 0.0731 -0.18899 0.29857 0.0770 Uiso 1 2 calc R . .
H47B H 0.13978 -0.17088 0.35395 0.0770 Uiso 1 2 calc R . .
H47C H 0.01334 -0.12202 0.35734 0.0770 Uiso 1 2 calc R . .
H48A H 0.00822 -0.08296 0.18783 0.0923 Uiso 1 2 calc R . .
H48B H -0.05065 -0.01484 0.24555 0.0923 Uiso 1 2 calc R . .
H48C H 0.03473 0.00274 0.17054 0.0923 Uiso 1 2 calc R . .
H49A H 0.20029 -0.16306 0.18392 0.0719 Uiso 1 2 calc R . .
H49B H 0.23178 -0.07929 0.16397 0.0719 Uiso 1 2 calc R . .
H49C H 0.2717 -0.14568 0.23619 0.0719 Uiso 1 2 calc R . .
H52 H 0.23806 0.43447 -0.19418 0.0545 Uiso 1 2 calc R . .
H53 H 0.20334 0.57333 -0.17909 0.0597 Uiso 1 2 calc R . .
H54 H 0.23737 0.60682 -0.06933 0.0592 Uiso 1 2 calc R . .
H55 H 0.30107 0.50365 0.03099 0.0537 Uiso 1 2 calc R . .
H60 H 0.36781 0.12432 0.15181 0.0484 Uiso 1 2 calc R . .
H71 H 0.41129 0.09045 0.40762 0.0453 Uiso 1 2 calc R . .
H72 H 0.45437 0.06847 0.53018 0.0476 Uiso 1 2 calc R . .
H74 H 0.53801 0.27836 0.47958 0.0763 Uiso 1 2 calc R . .
H75 H 0.49216 0.30088 0.35819 0.0683 Uiso 1 2 calc R . .
H77A H 0.59481 0.19583 0.66356 0.1126 Uiso 1 2 calc R . .
H77B H 0.64984 0.20734 0.57409 0.1126 Uiso 1 2 calc R . .
H77C H 0.53377 0.26947 0.60389 0.1126 Uiso 1 2 calc R . .
H78A H 0.54568 0.09035 0.69329 0.0967 Uiso 1 2 calc R . .
H78B H 0.44967 0.08465 0.65639 0.0967 Uiso 1 2 calc R . .
H78C H 0.57305 0.0384 0.62239 0.0967 Uiso 1 2 calc R . .
H80 H 0.4298 0.02493 0.07368 0.0439 Uiso 1 2 calc R . .
H81 H 0.4001 -0.08384 0.03515 0.0483 Uiso 1 2 calc R . .
H83 H 0.15534 0.0768 -0.06918 0.0565 Uiso 1 2 calc R . .
H84 H 0.1864 0.18593 -0.03291 0.0545 Uiso 1 2 calc R . .
H86A H 0.2857 -0.11835 -0.16639 0.1132 Uiso 1 2 calc R . .
H86B H 0.24983 -0.02052 -0.16663 0.1132 Uiso 1 2 calc R . .
H86C H 0.37123 -0.07591 -0.15755 0.1132 Uiso 1 2 calc R . .
H87A H 0.13181 -0.12778 -0.05586 0.0960 Uiso 1 2 calc R . .
H87B H 0.11924 -0.08937 0.02166 0.0960 Uiso 1 2 calc R . .
H87C H 0.09605 -0.02972 -0.0578 0.0960 Uiso 1 2 calc R . .
H88A H 0.31642 -0.21395 -0.04595 0.0686 Uiso 1 2 calc R . .
H88B H 0.40622 -0.17561 -0.03724 0.0686 Uiso 1 2 calc R . .
H88C H 0.30899 -0.18036 0.03327 0.0686 Uiso 1 2 calc R . .
H90 H 0.22026 0.40628 0.21543 0.0492 Uiso 1 2 calc R . .
H91 H 0.22692 0.51554 0.26942 0.0496 Uiso 1 2 calc R . .
H93 H 0.52099 0.50016 0.13851 0.0636 Uiso 1 2 calc R . .
H94 H 0.5134 0.39306 0.08395 0.0641 Uiso 1 2 calc R . .
H96A H 0.48263 0.59738 0.31853 0.0891 Uiso 1 2 calc R . .
H96B H 0.45681 0.51137 0.33667 0.0891 Uiso 1 2 calc R . .
H96C H 0.54359 0.52805 0.26228 0.0891 Uiso 1 2 calc R . .
H97A H 0.28901 0.67669 0.31837 0.0688 Uiso 1 2 calc R . .
H97B H 0.22122 0.656 0.26551 0.0688 Uiso 1 2 calc R . .
H97C H 0.25972 0.592 0.33947 0.0688 Uiso 1 2 calc R . .
H98A H 0.4199 0.70079 0.20448 0.0721 Uiso 1 2 calc R . .
H98B H 0.48308 0.63144 0.14856 0.0721 Uiso 1 2 calc R . .
H98C H 0.35697 0.67937 0.14856 0.0721 Uiso 1 2 calc R . .
H99 H 0.80485 0.26523 0.2841 0.8239 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O99 C100 1.74(2) yes . .
N16 C15 1.147(3) yes . .
N18 C17 1.145(3) yes . .
N27 C24 1.370(4) yes . .
N27 C28 1.450(5) yes . .
N27 C29 1.418(4) yes . .
N65 C64 1.153(3) yes . .
N67 C66 1.149(3) yes . .
N76 C73 1.375(4) yes . .
N76 C77 1.458(6) yes . .
N76 C78 1.399(4) yes . .
C1 C2 1.481(3) yes . .
C1 C13 1.480(3) yes . .
C1 C14 1.362(3) yes . .
C2 C3 1.398(3) yes . .
C2 C7 1.408(4) yes . .
C3 C4 1.396(4) yes . .
C4 C5 1.380(4) yes . .
C5 C6 1.397(3) yes . .
C6 C7 1.391(3) yes . .
C7 C8 1.488(3) yes . .
C8 C9 1.381(3) yes . .
C8 C13 1.418(4) yes . .
C9 C10 1.430(3) yes . .
C9 C40 1.491(4) yes . .
C10 C11 1.391(4) yes . .
C10 C19 1.427(3) yes . .
C11 C12 1.402(3) yes . .
C12 C13 1.416(3) yes . .
C12 C30 1.477(4) yes . .
C14 C15 1.440(3) yes . .
C14 C17 1.434(3) yes . .
C19 C20 1.201(3) yes . .
C20 C21 1.433(3) yes . .
C21 C22 1.396(4) yes . .
C21 C26 1.400(3) yes . .
C22 C23 1.369(4) yes . .
C23 C24 1.410(3) yes . .
C24 C25 1.408(4) yes . .
C25 C26 1.375(3) yes . .
C30 C31 1.404(3) yes . .
C30 C35 1.397(3) yes . .
C31 C32 1.377(4) yes . .
C32 C33 1.399(3) yes . .
C33 C34 1.393(3) yes . .
C33 C36 1.534(4) yes . .
C34 C35 1.383(4) yes . .
C36 C37 1.545(3) yes . .
C36 C38 1.534(4) yes . .
C36 C39 1.529(3) yes . .
C40 C41 1.392(4) yes . .
C40 C45 1.386(3) yes . .
C41 C42 1.372(4) yes . .
C42 C43 1.405(3) yes . .
C43 C44 1.392(4) yes . .
C43 C46 1.526(4) yes . .
C44 C45 1.387(4) yes . .
C46 C47 1.550(4) yes . .
C46 C48 1.535(4) yes . .
C46 C49 1.533(3) yes . .
C50 C51 1.484(3) yes . .
C50 C62 1.480(3) yes . .
C50 C63 1.361(3) yes . .
C51 C52 1.397(3) yes . .
C51 C56 1.410(3) yes . .
C52 C53 1.400(3) yes . .
C53 C54 1.384(4) yes . .
C54 C55 1.391(3) yes . .
C55 C56 1.392(3) yes . .
C56 C57 1.487(3) yes . .
C57 C58 1.380(3) yes . .
C57 C62 1.420(3) yes . .
C58 C59 1.424(3) yes . .
C58 C89 1.494(3) yes . .
C59 C60 1.394(4) yes . .
C59 C68 1.432(3) yes . .
C60 C61 1.401(3) yes . .
C61 C62 1.413(3) yes . .
C61 C79 1.478(3) yes . .
C63 C64 1.437(3) yes . .
C63 C66 1.440(3) yes . .
C68 C69 1.203(3) yes . .
C69 C70 1.427(3) yes . .
C70 C71 1.396(3) yes . .
C70 C75 1.391(4) yes . .
C71 C72 1.376(3) yes . .
C72 C73 1.401(4) yes . .
C73 C74 1.401(3) yes . .
C74 C75 1.372(4) yes . .
C79 C80 1.399(2) yes . .
C79 C84 1.401(3) yes . .
C80 C81 1.382(4) yes . .
C81 C82 1.396(3) yes . .
C82 C83 1.401(3) yes . .
C82 C85 1.531(4) yes . .
C83 C84 1.377(4) yes . .
C85 C86 1.538(4) yes . .
C85 C87 1.539(4) yes . .
C85 C88 1.532(3) yes . .
C89 C90 1.384(3) yes . .
C89 C94 1.393(3) yes . .
C90 C91 1.393(4) yes . .
C91 C92 1.393(3) yes . .
C92 C93 1.399(3) yes . .
C92 C95 1.525(4) yes . .
C93 C94 1.374(4) yes . .
C95 C96 1.538(4) yes . .
C95 C97 1.527(3) yes . .
C95 C98 1.545(3) yes . .
O99 H99 0.840 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C11 H11 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C37 H37A 0.980 no . .
C37 H37B 0.980 no . .
C37 H37C 0.980 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C48 H48A 0.980 no . .
C48 H48B 0.980 no . .
C48 H48C 0.980 no . .
C49 H49A 0.980 no . .
C49 H49B 0.980 no . .
C49 H49C 0.980 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C60 H60 0.950 no . .
C71 H71 0.950 no . .
C72 H72 0.950 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C77 H77A 0.980 no . .
C77 H77B 0.980 no . .
C77 H77C 0.980 no . .
C78 H78A 0.980 no . .
C78 H78B 0.980 no . .
C78 H78C 0.980 no . .
C80 H80 0.950 no . .
C81 H81 0.950 no . .
C83 H83 0.950 no . .
C84 H84 0.950 no . .
C86 H86A 0.980 no . .
C86 H86B 0.980 no . .
C86 H86C 0.980 no . .
C87 H87A 0.980 no . .
C87 H87B 0.980 no . .
C87 H87C 0.980 no . .
C88 H88A 0.980 no . .
C88 H88B 0.980 no . .
C88 H88C 0.980 no . .
C90 H90 0.950 no . .
C91 H91 0.950 no . .
C93 H93 0.950 no . .
C94 H94 0.950 no . .
C96 H96A 0.980 no . .
C96 H96B 0.980 no . .
C96 H96C 0.980 no . .
C97 H97A 0.980 no . .
C97 H97B 0.980 no . .
C97 H97C 0.980 no . .
C98 H98A 0.980 no . .
C98 H98B 0.980 no . .
C98 H98C 0.980 no . .
C100 H10A 0.980 no . .
C100 H10B 0.980 no . .
C100 H10C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C24 N27 C28 120.3(2) yes . . .
C24 N27 C29 121.4(3) yes . . .
C28 N27 C29 118.3(3) yes . . .
C73 N76 C77 118.8(2) yes . . .
C73 N76 C78 122.0(3) yes . . .
C77 N76 C78 118.3(3) yes . . .
C2 C1 C13 105.88(19) yes . . .
C2 C1 C14 124.39(17) yes . . .
C13 C1 C14 128.42(18) yes . . .
C1 C2 C3 131.4(2) yes . . .
C1 C2 C7 108.58(17) yes . . .
C3 C2 C7 120.0(2) yes . . .
C2 C3 C4 118.7(2) yes . . .
C3 C4 C5 121.0(2) yes . . .
C4 C5 C6 121.0(2) yes . . .
C5 C6 C7 118.5(2) yes . . .
C2 C7 C6 120.74(19) yes . . .
C2 C7 C8 107.7(2) yes . . .
C6 C7 C8 131.4(2) yes . . .
C7 C8 C9 129.3(2) yes . . .
C7 C8 C13 108.31(18) yes . . .
C9 C8 C13 122.30(19) yes . . .
C8 C9 C10 117.0(2) yes . . .
C8 C9 C40 123.30(19) yes . . .
C10 C9 C40 119.71(19) yes . . .
C9 C10 C11 120.24(19) yes . . .
C9 C10 C19 119.5(2) yes . . .
C11 C10 C19 120.29(19) yes . . .
C10 C11 C12 123.21(19) yes . . .
C11 C12 C13 116.1(2) yes . . .
C11 C12 C30 118.02(18) yes . . .
C13 C12 C30 125.76(19) yes . . .
C1 C13 C8 107.41(18) yes . . .
C1 C13 C12 132.1(2) yes . . .
C8 C13 C12 120.45(19) yes . . .
C1 C14 C15 122.01(19) yes . . .
C1 C14 C17 126.36(18) yes . . .
C15 C14 C17 111.13(18) yes . . .
N16 C15 C14 175.5(2) yes . . .
N18 C17 C14 170.9(2) yes . . .
C10 C19 C20 178.8(3) yes . . .
C19 C20 C21 177.9(3) yes . . .
C20 C21 C22 120.48(19) yes . . .
C20 C21 C26 122.0(2) yes . . .
C22 C21 C26 117.6(2) yes . . .
C21 C22 C23 121.0(2) yes . . .
C22 C23 C24 122.0(3) yes . . .
N27 C24 C23 121.7(3) yes . . .
N27 C24 C25 121.7(2) yes . . .
C23 C24 C25 116.6(2) yes . . .
C24 C25 C26 121.0(2) yes . . .
C21 C26 C25 121.7(2) yes . . .
C12 C30 C31 122.58(18) yes . . .
C12 C30 C35 120.2(2) yes . . .
C31 C30 C35 117.2(2) yes . . .
C30 C31 C32 120.88(19) yes . . .
C31 C32 C33 122.0(2) yes . . .
C32 C33 C34 117.0(2) yes . . .
C32 C33 C36 119.8(2) yes . . .
C34 C33 C36 123.16(18) yes . . .
C33 C34 C35 121.48(18) yes . . .
C30 C35 C34 121.4(2) yes . . .
C33 C36 C37 107.7(2) yes . . .
C33 C36 C38 109.9(2) yes . . .
C33 C36 C39 112.2(2) yes . . .
C37 C36 C38 110.0(3) yes . . .
C37 C36 C39 108.4(2) yes . . .
C38 C36 C39 108.6(2) yes . . .
C9 C40 C41 121.37(19) yes . . .
C9 C40 C45 121.1(2) yes . . .
C41 C40 C45 117.5(2) yes . . .
C40 C41 C42 121.2(2) yes . . .
C41 C42 C43 122.1(2) yes . . .
C42 C43 C44 116.1(2) yes . . .
C42 C43 C46 120.2(2) yes . . .
C44 C43 C46 123.61(18) yes . . .
C43 C44 C45 121.81(19) yes . . .
C40 C45 C44 121.2(2) yes . . .
C43 C46 C47 110.7(2) yes . . .
C43 C46 C48 109.2(2) yes . . .
C43 C46 C49 112.4(2) yes . . .
C47 C46 C48 109.1(2) yes . . .
C47 C46 C49 106.87(19) yes . . .
C48 C46 C49 108.6(2) yes . . .
C51 C50 C62 106.05(19) yes . . .
C51 C50 C63 124.50(17) yes . . .
C62 C50 C63 128.21(18) yes . . .
C50 C51 C52 131.1(2) yes . . .
C50 C51 C56 108.39(17) yes . . .
C52 C51 C56 120.5(2) yes . . .
C51 C52 C53 118.3(2) yes . . .
C52 C53 C54 121.0(2) yes . . .
C53 C54 C55 121.0(2) yes . . .
C54 C55 C56 118.9(2) yes . . .
C51 C56 C55 120.28(17) yes . . .
C51 C56 C57 107.90(19) yes . . .
C55 C56 C57 131.7(2) yes . . .
C56 C57 C58 129.2(2) yes . . .
C56 C57 C62 108.35(18) yes . . .
C58 C57 C62 122.32(18) yes . . .
C57 C58 C59 117.1(2) yes . . .
C57 C58 C89 122.67(17) yes . . .
C59 C58 C89 120.20(18) yes . . .
C58 C59 C60 120.28(19) yes . . .
C58 C59 C68 119.9(2) yes . . .
C60 C59 C68 119.77(19) yes . . .
C59 C60 C61 123.07(19) yes . . .
C60 C61 C62 116.3(2) yes . . .
C60 C61 C79 117.96(18) yes . . .
C62 C61 C79 125.63(19) yes . . .
C50 C62 C57 107.54(17) yes . . .
C50 C62 C61 132.1(2) yes . . .
C57 C62 C61 120.34(18) yes . . .
C50 C63 C64 126.68(18) yes . . .
C50 C63 C66 122.72(19) yes . . .
C64 C63 C66 110.08(18) yes . . .
N65 C64 C63 170.6(2) yes . . .
N67 C66 C63 175.8(2) yes . . .
C59 C68 C69 179.8(2) yes . . .
C68 C69 C70 178.5(3) yes . . .
C69 C70 C71 121.8(2) yes . . .
C69 C70 C75 121.2(2) yes . . .
C71 C70 C75 117.0(2) yes . . .
C70 C71 C72 122.0(2) yes . . .
C71 C72 C73 121.14(19) yes . . .
N76 C73 C72 121.8(2) yes . . .
N76 C73 C74 121.7(3) yes . . .
C72 C73 C74 116.5(2) yes . . .
C73 C74 C75 122.1(3) yes . . .
C70 C75 C74 121.3(2) yes . . .
C61 C79 C80 120.10(19) yes . . .
C61 C79 C84 122.60(17) yes . . .
C80 C79 C84 117.3(2) yes . . .
C79 C80 C81 121.4(2) yes . . .
C80 C81 C82 121.54(18) yes . . .
C81 C82 C83 116.7(2) yes . . .
C81 C82 C85 122.76(18) yes . . .
C83 C82 C85 120.4(2) yes . . .
C82 C83 C84 122.1(2) yes . . .
C79 C84 C83 120.89(18) yes . . .
C82 C85 C86 108.3(2) yes . . .
C82 C85 C87 109.9(2) yes . . .
C82 C85 C88 112.8(2) yes . . .
C86 C85 C87 109.7(3) yes . . .
C86 C85 C88 108.2(2) yes . . .
C87 C85 C88 108.0(2) yes . . .
C58 C89 C90 120.2(2) yes . . .
C58 C89 C94 121.82(18) yes . . .
C90 C89 C94 118.0(2) yes . . .
C89 C90 C91 120.7(2) yes . . .
C90 C91 C92 121.71(17) yes . . .
C91 C92 C93 116.7(2) yes . . .
C91 C92 C95 123.69(18) yes . . .
C93 C92 C95 119.6(2) yes . . .
C92 C93 C94 121.7(2) yes . . .
C89 C94 C93 121.23(19) yes . . .
C92 C95 C96 108.36(19) yes . . .
C92 C95 C97 112.1(2) yes . . .
C92 C95 C98 110.4(2) yes . . .
C96 C95 C97 109.1(2) yes . . .
C96 C95 C98 109.1(2) yes . . .
C97 C95 C98 107.69(18) yes . . .
C100 O99 H99 109.470 no . . .
C2 C3 H3 120.618 no . . .
C4 C3 H3 120.635 no . . .
C3 C4 H4 119.502 no . . .
C5 C4 H4 119.528 no . . .
C4 C5 H5 119.492 no . . .
C6 C5 H5 119.478 no . . .
C5 C6 H6 120.745 no . . .
C7 C6 H6 120.740 no . . .
C10 C11 H11 118.388 no . . .
C12 C11 H11 118.400 no . . .
C21 C22 H22 119.480 no . . .
C23 C22 H22 119.499 no . . .
C22 C23 H23 118.986 no . . .
C24 C23 H23 118.997 no . . .
C24 C25 H25 119.480 no . . .
C26 C25 H25 119.501 no . . .
C21 C26 H26 119.142 no . . .
C25 C26 H26 119.142 no . . .
N27 C28 H28A 109.462 no . . .
N27 C28 H28B 109.460 no . . .
N27 C28 H28C 109.467 no . . .
H28A C28 H28B 109.480 no . . .
H28A C28 H28C 109.474 no . . .
H28B C28 H28C 109.484 no . . .
N27 C29 H29A 109.483 no . . .
N27 C29 H29B 109.471 no . . .
N27 C29 H29C 109.472 no . . .
H29A C29 H29B 109.468 no . . .
H29A C29 H29C 109.463 no . . .
H29B C29 H29C 109.470 no . . .
C30 C31 H31 119.554 no . . .
C32 C31 H31 119.570 no . . .
C31 C32 H32 119.008 no . . .
C33 C32 H32 119.020 no . . .
C33 C34 H34 119.266 no . . .
C35 C34 H34 119.252 no . . .
C30 C35 H35 119.307 no . . .
C34 C35 H35 119.307 no . . .
C36 C37 H37A 109.469 no . . .
C36 C37 H37B 109.470 no . . .
C36 C37 H37C 109.466 no . . .
H37A C37 H37B 109.480 no . . .
H37A C37 H37C 109.471 no . . .
H37B C37 H37C 109.471 no . . .
C36 C38 H38A 109.466 no . . .
C36 C38 H38B 109.471 no . . .
C36 C38 H38C 109.472 no . . .
H38A C38 H38B 109.477 no . . .
H38A C38 H38C 109.463 no . . .
H38B C38 H38C 109.478 no . . .
C36 C39 H39A 109.471 no . . .
C36 C39 H39B 109.476 no . . .
C36 C39 H39C 109.471 no . . .
H39A C39 H39B 109.469 no . . .
H39A C39 H39C 109.471 no . . .
H39B C39 H39C 109.468 no . . .
C40 C41 H41 119.395 no . . .
C42 C41 H41 119.394 no . . .
C41 C42 H42 118.957 no . . .
C43 C42 H42 118.967 no . . .
C43 C44 H44 119.088 no . . .
C45 C44 H44 119.099 no . . .
C40 C45 H45 119.394 no . . .
C44 C45 H45 119.395 no . . .
C46 C47 H47A 109.474 no . . .
C46 C47 H47B 109.472 no . . .
C46 C47 H47C 109.470 no . . .
H47A C47 H47B 109.470 no . . .
H47A C47 H47C 109.472 no . . .
H47B C47 H47C 109.469 no . . .
C46 C48 H48A 109.473 no . . .
C46 C48 H48B 109.465 no . . .
C46 C48 H48C 109.476 no . . .
H48A C48 H48B 109.465 no . . .
H48A C48 H48C 109.477 no . . .
H48B C48 H48C 109.471 no . . .
C46 C49 H49A 109.473 no . . .
C46 C49 H49B 109.475 no . . .
C46 C49 H49C 109.466 no . . .
H49A C49 H49B 109.477 no . . .
H49A C49 H49C 109.467 no . . .
H49B C49 H49C 109.469 no . . .
C51 C52 H52 120.845 no . . .
C53 C52 H52 120.856 no . . .
C52 C53 H53 119.488 no . . .
C54 C53 H53 119.495 no . . .
C53 C54 H54 119.524 no . . .
C55 C54 H54 119.509 no . . .
C54 C55 H55 120.536 no . . .
C56 C55 H55 120.545 no . . .
C59 C60 H60 118.457 no . . .
C61 C60 H60 118.475 no . . .
C70 C71 H71 118.999 no . . .
C72 C71 H71 119.007 no . . .
C71 C72 H72 119.438 no . . .
C73 C72 H72 119.424 no . . .
C73 C74 H74 118.925 no . . .
C75 C74 H74 118.930 no . . .
C70 C75 H75 119.366 no . . .
C74 C75 H75 119.367 no . . .
N76 C77 H77A 109.472 no . . .
N76 C77 H77B 109.476 no . . .
N76 C77 H77C 109.468 no . . .
H77A C77 H77B 109.469 no . . .
H77A C77 H77C 109.471 no . . .
H77B C77 H77C 109.472 no . . .
N76 C78 H78A 109.468 no . . .
N76 C78 H78B 109.474 no . . .
N76 C78 H78C 109.476 no . . .
H78A C78 H78B 109.473 no . . .
H78A C78 H78C 109.466 no . . .
H78B C78 H78C 109.469 no . . .
C79 C80 H80 119.326 no . . .
C81 C80 H80 119.306 no . . .
C80 C81 H81 119.220 no . . .
C82 C81 H81 119.236 no . . .
C82 C83 H83 118.960 no . . .
C84 C83 H83 118.957 no . . .
C79 C84 H84 119.554 no . . .
C83 C84 H84 119.559 no . . .
C85 C86 H86A 109.468 no . . .
C85 C86 H86B 109.472 no . . .
C85 C86 H86C 109.464 no . . .
H86A C86 H86B 109.483 no . . .
H86A C86 H86C 109.475 no . . .
H86B C86 H86C 109.465 no . . .
C85 C87 H87A 109.477 no . . .
C85 C87 H87B 109.470 no . . .
C85 C87 H87C 109.476 no . . .
H87A C87 H87B 109.469 no . . .
H87A C87 H87C 109.466 no . . .
H87B C87 H87C 109.470 no . . .
C85 C88 H88A 109.466 no . . .
C85 C88 H88B 109.475 no . . .
C85 C88 H88C 109.474 no . . .
H88A C88 H88B 109.471 no . . .
H88A C88 H88C 109.469 no . . .
H88B C88 H88C 109.473 no . . .
C89 C90 H90 119.670 no . . .
C91 C90 H90 119.649 no . . .
C90 C91 H91 119.151 no . . .
C92 C91 H91 119.142 no . . .
C92 C93 H93 119.138 no . . .
C94 C93 H93 119.142 no . . .
C89 C94 H94 119.392 no . . .
C93 C94 H94 119.381 no . . .
C95 C96 H96A 109.474 no . . .
C95 C96 H96B 109.469 no . . .
C95 C96 H96C 109.469 no . . .
H96A C96 H96B 109.473 no . . .
H96A C96 H96C 109.477 no . . .
H96B C96 H96C 109.466 no . . .
C95 C97 H97A 109.471 no . . .
C95 C97 H97B 109.459 no . . .
C95 C97 H97C 109.467 no . . .
H97A C97 H97B 109.486 no . . .
H97A C97 H97C 109.478 no . . .
H97B C97 H97C 109.466 no . . .
C95 C98 H98A 109.468 no . . .
C95 C98 H98B 109.469 no . . .
C95 C98 H98C 109.466 no . . .
H98A C98 H98B 109.474 no . . .
H98A C98 H98C 109.468 no . . .
H98B C98 H98C 109.481 no . . .
O99 C100 H10A 109.472 no . . .
O99 C100 H10B 109.473 no . . .
O99 C100 H10C 109.465 no . . .
H10A C100 H10B 109.478 no . . .
H10A C100 H10C 109.467 no . . .
H10B C100 H10C 109.472 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C28 N27 C24 C23 2.6(3) no . . . .
C28 N27 C24 C25 -176.20(19) no . . . .
C29 N27 C24 C23 -175.12(18) no . . . .
C29 N27 C24 C25 6.1(3) no . . . .
C77 N76 C73 C72 172.4(2) no . . . .
C77 N76 C73 C74 -8.0(3) no . . . .
C78 N76 C73 C72 3.6(3) no . . . .
C78 N76 C73 C74 -176.7(2) no . . . .
C2 C1 C13 C8 14.9(2) no . . . .
C2 C1 C13 C12 -163.40(17) no . . . .
C13 C1 C2 C3 167.65(19) no . . . .
C13 C1 C2 C7 -12.7(2) no . . . .
C2 C1 C14 C15 8.8(3) no . . . .
C2 C1 C14 C17 -162.35(19) no . . . .
C14 C1 C2 C3 -24.5(4) no . . . .
C14 C1 C2 C7 155.2(2) no . . . .
C13 C1 C14 C15 173.81(19) no . . . .
C13 C1 C14 C17 2.7(4) no . . . .
C14 C1 C13 C8 -152.3(2) no . . . .
C14 C1 C13 C12 29.4(4) no . . . .
C1 C2 C3 C4 179.31(18) no . . . .
C1 C2 C7 C6 -178.39(16) no . . . .
C1 C2 C7 C8 5.7(2) no . . . .
C3 C2 C7 C6 1.3(3) no . . . .
C3 C2 C7 C8 -174.56(17) no . . . .
C7 C2 C3 C4 -0.3(3) no . . . .
C2 C3 C4 C5 -0.5(3) no . . . .
C3 C4 C5 C6 0.2(4) no . . . .
C4 C5 C6 C7 0.7(3) no . . . .
C5 C6 C7 C2 -1.5(3) no . . . .
C5 C6 C7 C8 173.25(19) no . . . .
C2 C7 C8 C9 179.82(17) no . . . .
C2 C7 C8 C13 3.8(2) no . . . .
C6 C7 C8 C9 4.5(4) no . . . .
C6 C7 C8 C13 -171.5(2) no . . . .
C7 C8 C9 C10 -171.97(17) no . . . .
C7 C8 C9 C40 7.6(3) no . . . .
C7 C8 C13 C1 -11.65(19) no . . . .
C7 C8 C13 C12 166.88(14) no . . . .
C9 C8 C13 C1 171.97(16) no . . . .
C9 C8 C13 C12 -9.5(3) no . . . .
C13 C8 C9 C10 3.6(3) no . . . .
C13 C8 C9 C40 -176.84(15) no . . . .
C8 C9 C10 C11 2.9(3) no . . . .
C8 C9 C10 C19 -178.23(15) no . . . .
C8 C9 C40 C41 72.0(2) no . . . .
C8 C9 C40 C45 -108.7(2) no . . . .
C10 C9 C40 C41 -108.5(2) no . . . .
C10 C9 C40 C45 70.9(2) no . . . .
C40 C9 C10 C11 -176.63(15) no . . . .
C40 C9 C10 C19 2.2(3) no . . . .
C9 C10 C11 C12 -3.9(3) no . . . .
C19 C10 C11 C12 177.33(16) no . . . .
C10 C11 C12 C13 -1.8(3) no . . . .
C10 C11 C12 C30 174.67(15) no . . . .
C11 C12 C13 C1 -173.62(16) no . . . .
C11 C12 C13 C8 8.3(2) no . . . .
C11 C12 C30 C31 -139.30(16) no . . . .
C11 C12 C30 C35 39.0(2) no . . . .
C13 C12 C30 C31 36.8(3) no . . . .
C13 C12 C30 C35 -144.84(16) no . . . .
C30 C12 C13 C1 10.2(3) no . . . .
C30 C12 C13 C8 -167.91(15) no . . . .
C20 C21 C22 C23 179.07(15) no . . . .
C20 C21 C26 C25 -179.87(14) no . . . .
C22 C21 C26 C25 0.2(2) no . . . .
C26 C21 C22 C23 -1.0(3) no . . . .
C21 C22 C23 C24 0.8(3) no . . . .
C22 C23 C24 N27 -178.73(17) no . . . .
C22 C23 C24 C25 0.1(3) no . . . .
N27 C24 C25 C26 177.94(16) no . . . .
C23 C24 C25 C26 -0.9(2) no . . . .
C24 C25 C26 C21 0.8(2) no . . . .
C12 C30 C31 C32 -179.68(15) no . . . .
C12 C30 C35 C34 178.65(14) no . . . .
C31 C30 C35 C34 -2.9(3) no . . . .
C35 C30 C31 C32 1.9(3) no . . . .
C30 C31 C32 C33 0.8(3) no . . . .
C31 C32 C33 C34 -2.4(3) no . . . .
C31 C32 C33 C36 174.73(17) no . . . .
C32 C33 C34 C35 1.5(3) no . . . .
C32 C33 C36 C37 -65.3(2) no . . . .
C32 C33 C36 C38 54.5(2) no . . . .
C32 C33 C36 C39 175.45(16) no . . . .
C34 C33 C36 C37 111.7(2) no . . . .
C34 C33 C36 C38 -128.50(19) no . . . .
C34 C33 C36 C39 -7.6(3) no . . . .
C36 C33 C34 C35 -175.62(16) no . . . .
C33 C34 C35 C30 1.2(3) no . . . .
C9 C40 C41 C42 179.16(17) no . . . .
C9 C40 C45 C44 -179.84(16) no . . . .
C41 C40 C45 C44 -0.5(3) no . . . .
C45 C40 C41 C42 -0.2(3) no . . . .
C40 C41 C42 C43 0.7(3) no . . . .
C41 C42 C43 C44 -0.5(3) no . . . .
C41 C42 C43 C46 -178.68(19) no . . . .
C42 C43 C44 C45 -0.2(3) no . . . .
C42 C43 C46 C47 -50.7(2) no . . . .
C42 C43 C46 C48 69.4(2) no . . . .
C42 C43 C46 C49 -170.11(17) no . . . .
C44 C43 C46 C47 131.17(19) no . . . .
C44 C43 C46 C48 -108.7(2) no . . . .
C44 C43 C46 C49 11.8(3) no . . . .
C46 C43 C44 C45 177.92(17) no . . . .
C43 C44 C45 C40 0.7(3) no . . . .
C51 C50 C62 C57 -13.54(19) no . . . .
C51 C50 C62 C61 164.02(17) no . . . .
C62 C50 C51 C52 -168.94(17) no . . . .
C62 C50 C51 C56 11.92(19) no . . . .
C51 C50 C63 C64 161.30(18) no . . . .
C51 C50 C63 C66 -9.6(3) no . . . .
C63 C50 C51 C52 22.9(3) no . . . .
C63 C50 C51 C56 -156.25(19) no . . . .
C62 C50 C63 C64 -4.2(4) no . . . .
C62 C50 C63 C66 -175.06(18) no . . . .
C63 C50 C62 C57 154.0(2) no . . . .
C63 C50 C62 C61 -28.4(3) no . . . .
C50 C51 C52 C53 -178.47(17) no . . . .
C50 C51 C56 C55 177.37(14) no . . . .
C50 C51 C56 C57 -5.83(19) no . . . .
C52 C51 C56 C55 -1.9(3) no . . . .
C52 C51 C56 C57 174.92(16) no . . . .
C56 C51 C52 C53 0.6(3) no . . . .
C51 C52 C53 C54 1.0(3) no . . . .
C52 C53 C54 C55 -1.3(3) no . . . .
C53 C54 C55 C56 -0.0(3) no . . . .
C54 C55 C56 C51 1.6(3) no . . . .
C54 C55 C56 C57 -174.33(17) no . . . .
C51 C56 C57 C58 -178.39(16) no . . . .
C51 C56 C57 C62 -2.77(19) no . . . .
C55 C56 C57 C58 -2.1(3) no . . . .
C55 C56 C57 C62 173.52(19) no . . . .
C56 C57 C58 C59 172.62(16) no . . . .
C56 C57 C58 C89 -6.1(3) no . . . .
C56 C57 C62 C50 10.20(19) no . . . .
C56 C57 C62 C61 -167.70(14) no . . . .
C58 C57 C62 C50 -173.81(16) no . . . .
C58 C57 C62 C61 8.3(3) no . . . .
C62 C57 C58 C59 -2.5(3) no . . . .
C62 C57 C58 C89 178.82(15) no . . . .
C57 C58 C59 C60 -3.1(3) no . . . .
C57 C58 C59 C68 178.49(15) no . . . .
C57 C58 C89 C90 104.2(2) no . . . .
C57 C58 C89 C94 -75.4(2) no . . . .
C59 C58 C89 C90 -74.4(2) no . . . .
C59 C58 C89 C94 105.9(2) no . . . .
C89 C58 C59 C60 175.63(15) no . . . .
C89 C58 C59 C68 -2.8(3) no . . . .
C58 C59 C60 C61 3.1(3) no . . . .
C68 C59 C60 C61 -178.52(16) no . . . .
C59 C60 C61 C62 2.5(3) no . . . .
C59 C60 C61 C79 -173.76(15) no . . . .
C60 C61 C62 C50 174.68(16) no . . . .
C60 C61 C62 C57 -8.0(2) no . . . .
C60 C61 C79 C80 -40.8(2) no . . . .
C60 C61 C79 C84 137.66(16) no . . . .
C62 C61 C79 C80 143.26(16) no . . . .
C62 C61 C79 C84 -38.3(3) no . . . .
C79 C61 C62 C50 -9.3(3) no . . . .
C79 C61 C62 C57 167.96(15) no . . . .
C69 C70 C71 C72 179.64(14) no . . . .
C69 C70 C75 C74 -179.09(16) no . . . .
C71 C70 C75 C74 1.2(3) no . . . .
C75 C70 C71 C72 -0.6(3) no . . . .
C70 C71 C72 C73 -0.2(3) no . . . .
C71 C72 C73 N76 -179.79(15) no . . . .
C71 C72 C73 C74 0.5(3) no . . . .
N76 C73 C74 C75 -179.66(19) no . . . .
C72 C73 C74 C75 0.0(3) no . . . .
C73 C74 C75 C70 -0.9(3) no . . . .
C61 C79 C80 C81 -178.29(14) no . . . .
C61 C79 C84 C83 178.95(15) no . . . .
C80 C79 C84 C83 -2.5(3) no . . . .
C84 C79 C80 C81 3.1(2) no . . . .
C79 C80 C81 C82 -0.9(3) no . . . .
C80 C81 C82 C83 -1.9(3) no . . . .
C80 C81 C82 C85 174.26(15) no . . . .
C81 C82 C83 C84 2.5(3) no . . . .
C81 C82 C85 C86 -110.0(2) no . . . .
C81 C82 C85 C87 130.22(18) no . . . .
C81 C82 C85 C88 9.7(3) no . . . .
C83 C82 C85 C86 66.0(2) no . . . .
C83 C82 C85 C87 -53.8(2) no . . . .
C83 C82 C85 C88 -174.33(16) no . . . .
C85 C82 C83 C84 -173.73(17) no . . . .
C82 C83 C84 C79 -0.3(3) no . . . .
C58 C89 C90 C91 -178.96(15) no . . . .
C58 C89 C94 C93 179.37(16) no . . . .
C90 C89 C94 C93 -0.3(3) no . . . .
C94 C89 C90 C91 0.7(3) no . . . .
C89 C90 C91 C92 -0.7(3) no . . . .
C90 C91 C92 C93 0.2(3) no . . . .
C90 C91 C92 C95 -178.36(16) no . . . .
C91 C92 C93 C94 0.2(3) no . . . .
C91 C92 C95 C96 111.1(2) no . . . .
C91 C92 C95 C97 -9.4(3) no . . . .
C91 C92 C95 C98 -129.41(18) no . . . .
C93 C92 C95 C96 -67.4(2) no . . . .
C93 C92 C95 C97 172.12(17) no . . . .
C93 C92 C95 C98 52.1(2) no . . . .
C95 C92 C93 C94 178.85(17) no . . . .
C92 C93 C94 C89 -0.2(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N16 C1 3.533(3) no . .
N16 C3 3.406(3) no . .
N16 C17 3.342(3) no . .
N18 C1 3.598(3) no . .
N18 C15 3.303(3) no . .
N18 C30 3.302(2) no . .
N18 C31 3.383(3) no . .
N18 C35 3.527(3) no . .
N65 C66 3.290(3) no . .
N65 C79 3.293(2) no . .
N65 C80 3.491(2) no . .
N65 C84 3.379(3) no . .
N67 C50 3.542(3) no . .
N67 C52 3.419(3) no . .
N67 C64 3.329(3) no . .
C1 C30 3.280(3) no . .
C1 C31 3.338(3) no . .
C2 C5 2.778(3) no . .
C2 C15 2.968(3) no . .
C3 C6 2.818(4) no . .
C3 C14 3.210(3) no . .
C3 C15 3.012(3) no . .
C4 C7 2.773(3) no . .
C6 C9 3.284(3) no . .
C6 C40 3.199(3) no . .
C6 C41 3.411(4) no . .
C7 C40 3.147(3) no . .
C7 C41 3.595(4) no . .
C8 C11 2.758(3) no . .
C8 C41 3.277(4) no . .
C8 C45 3.522(3) no . .
C9 C12 2.881(4) no . .
C9 C20 3.550(3) no . .
C10 C13 2.790(3) no . .
C10 C41 3.527(4) no . .
C10 C45 3.237(3) no . .
C11 C20 3.546(3) no . .
C11 C35 2.953(3) no . .
C12 C14 3.320(3) no . .
C12 C17 3.331(3) no . .
C13 C17 3.133(3) no . .
C13 C31 3.148(4) no . .
C14 C30 3.440(3) no . .
C14 C31 3.269(3) no . .
C17 C30 3.010(3) no . .
C17 C31 2.986(3) no . .
C19 C22 3.537(4) no . .
C19 C26 3.591(3) no . .
C19 C40 2.871(3) no . .
C19 C45 3.233(3) no . .
C20 C40 3.589(3) no . .
C21 C24 2.836(3) no . .
C22 C25 2.770(3) no . .
C23 C26 2.750(4) no . .
C23 C28 2.842(5) no . .
C25 C29 2.851(4) no . .
C30 C33 2.838(4) no . .
C31 C34 2.761(3) no . .
C32 C35 2.751(3) no . .
C32 C37 3.072(4) no . .
C32 C38 3.015(5) no . .
C34 C37 3.527(4) no . .
C34 C39 2.889(4) no . .
C40 C43 2.839(4) no . .
C41 C44 2.748(3) no . .
C42 C45 2.744(4) no . .
C42 C47 3.013(4) no . .
C42 C48 3.135(5) no . .
C44 C48 3.517(5) no . .
C44 C49 2.904(4) no . .
C50 C79 3.273(3) no . .
C50 C84 3.340(3) no . .
C51 C54 2.776(3) no . .
C51 C66 2.986(3) no . .
C52 C55 2.821(4) no . .
C52 C63 3.204(3) no . .
C52 C66 3.020(3) no . .
C53 C56 2.776(3) no . .
C55 C58 3.285(3) no . .
C55 C89 3.178(3) no . .
C55 C94 3.412(3) no . .
C56 C89 3.130(3) no . .
C57 C60 2.757(3) no . .
C57 C90 3.476(3) no . .
C57 C94 3.301(4) no . .
C58 C61 2.877(3) no . .
C58 C69 3.565(3) no . .
C59 C62 2.790(3) no . .
C59 C90 3.257(3) no . .
C59 C94 3.519(4) no . .
C60 C69 3.542(3) no . .
C60 C80 2.962(3) no . .
C61 C63 3.310(3) no . .
C61 C64 3.329(3) no . .
C62 C64 3.136(3) no . .
C62 C84 3.150(4) no . .
C63 C79 3.416(3) no . .
C63 C84 3.250(3) no . .
C64 C79 2.988(3) no . .
C64 C83 3.558(3) no . .
C64 C84 2.968(3) no . .
C68 C71 3.579(3) no . .
C68 C75 3.546(4) no . .
C68 C89 2.892(3) no . .
C68 C90 3.304(3) no . .
C70 C73 2.840(3) no . .
C71 C74 2.737(4) no . .
C72 C75 2.757(3) no . .
C72 C78 2.856(4) no . .
C74 C77 2.820(5) no . .
C79 C82 2.841(4) no . .
C80 C83 2.750(3) no . .
C81 C84 2.762(3) no . .
C81 C86 3.515(5) no . .
C81 C88 2.899(4) no . .
C83 C86 3.093(4) no . .
C83 C87 3.020(5) no . .
C89 C92 2.831(4) no . .
C90 C93 2.754(3) no . .
C91 C94 2.748(3) no . .
C91 C96 3.526(5) no . .
C91 C97 2.890(4) no . .
C93 C96 3.088(5) no . .
C93 C98 3.000(4) no . .
O99 C22 3.510(19) no . 1_655
N16 C28 3.461(4) no . 1_556
N16 C63 3.600(4) no . 1_556
N16 C66 3.441(4) no . 1_556
N16 C83 3.332(3) no . 1_556
N16 C84 3.528(3) no . 1_556
N18 C29 3.524(3) no . 1_556
N18 C35 3.274(3) no . 2_566
N65 C78 3.536(3) no . 1_554
N65 C80 3.265(3) no . 2_655
N65 C81 3.507(3) no . 2_655
N67 C14 3.491(4) no . 1_554
N67 C15 3.388(4) no . 1_554
N67 C17 3.598(4) no . 1_554
N67 C31 3.431(3) no . 1_554
N67 C32 3.295(3) no . 1_554
N67 C77 3.478(4) no . 1_554
C2 C72 3.416(3) no . .
C5 C72 3.514(3) no . 2_656
C5 C73 3.532(3) no . 2_656
C7 C71 3.472(3) no . .
C7 C72 3.537(3) no . .
C8 C71 3.361(3) no . .
C14 N67 3.491(4) no . 1_556
C15 N67 3.388(4) no . 1_556
C15 C66 3.496(4) no . 1_556
C17 N67 3.598(4) no . 1_556
C22 O99 3.510(19) no . 1_455
C23 C84 3.478(3) no . .
C24 C54 3.369(3) no . 2_565
C25 C51 3.455(3) no . .
C25 C54 3.572(3) no . 2_565
C26 C56 3.519(3) no . .
C26 C57 3.376(3) no . .
C26 C62 3.546(2) no . .
C28 N16 3.461(4) no . 1_554
C29 N18 3.524(3) no . 1_554
C31 N67 3.431(3) no . 1_556
C31 C74 3.449(3) no . .
C32 N67 3.295(3) no . 1_556
C34 C35 3.572(3) no . 2_566
C35 N18 3.274(3) no . 2_566
C35 C34 3.572(3) no . 2_566
C35 C35 3.229(3) no . 2_566
C51 C25 3.455(3) no . .
C54 C24 3.369(3) no . 2_565
C54 C25 3.572(3) no . 2_565
C56 C26 3.519(3) no . .
C57 C26 3.376(3) no . .
C62 C26 3.546(2) no . .
C63 N16 3.600(4) no . 1_554
C66 N16 3.441(4) no . 1_554
C66 C15 3.496(4) no . 1_554
C71 C7 3.472(3) no . .
C71 C8 3.361(3) no . .
C72 C2 3.416(3) no . .
C72 C5 3.514(3) no . 2_656
C72 C7 3.537(3) no . .
C73 C5 3.532(3) no . 2_656
C74 C31 3.449(3) no . .
C77 N67 3.478(4) no . 1_556
C78 N65 3.536(3) no . 1_556
C80 N65 3.265(3) no . 2_655
C80 C80 3.263(2) no . 2_655
C80 C81 3.463(3) no . 2_655
C81 N65 3.507(3) no . 2_655
C81 C80 3.463(3) no . 2_655
C83 N16 3.332(3) no . 1_554
C84 N16 3.528(3) no . 1_554
C84 C23 3.478(3) no . .
N16 H3 2.6632 no . .
N27 H23 2.6115 no . .
N27 H25 2.6174 no . .
N67 H52 2.6638 no . .
N76 H72 2.6150 no . .
N76 H74 2.6051 no . .
C1 H3 2.8770 no . .
C1 H31 2.8828 no . .
C2 H4 3.2625 no . .
C2 H6 3.2937 no . .
C3 H5 3.2676 no . .
C4 H6 3.2745 no . .
C5 H3 3.2722 no . .
C6 H4 3.2696 no . .
C6 H41 3.5056 no . .
C7 H3 3.2916 no . .
C7 H5 3.2552 no . .
C7 H41 3.5077 no . .
C8 H6 2.8788 no . .
C8 H41 3.1992 no . .
C9 H6 3.1214 no . .
C9 H11 3.2941 no . .
C9 H41 2.6716 no . .
C9 H45 2.6597 no . .
C10 H45 3.1540 no . .
C11 H35 2.6944 no . .
C12 H31 2.7003 no . .
C12 H35 2.6428 no . .
C13 H11 3.2520 no . .
C13 H31 2.9228 no . .
C14 H3 3.0660 no . .
C14 H31 2.9539 no . .
C15 H3 2.4926 no . .
C17 H31 3.0916 no . .
C19 H11 2.5938 no . .
C19 H22 3.4847 no . .
C19 H26 3.5701 no . .
C19 H45 3.1658 no . .
C20 H11 3.4893 no . .
C20 H22 2.6221 no . .
C20 H26 2.6489 no . .
C21 H23 3.2568 no . .
C21 H25 3.2740 no . .
C22 H26 3.2507 no . .
C23 H25 3.2632 no . .
C23 H28B 2.7699 no . .
C23 H28C 2.8011 no . .
C24 H22 3.2821 no . .
C24 H26 3.2737 no . .
C24 H28A 3.2445 no . .
C24 H28B 2.6921 no . .
C24 H28C 2.6922 no . .
C24 H29A 3.2291 no . .
C24 H29B 2.6806 no . .
C24 H29C 2.6806 no . .
C25 H23 3.2601 no . .
C25 H29B 2.7622 no . .
C25 H29C 2.8349 no . .
C26 H22 3.2533 no . .
C28 H23 2.5004 no . .
C28 H29A 2.4590 no . .
C28 H29B 3.1085 no . .
C28 H29C 3.0826 no . .
C29 H25 2.5314 no . .
C29 H28A 2.4714 no . .
C29 H28B 3.0805 no . .
C29 H28C 3.1055 no . .
C30 H11 2.5924 no . .
C30 H32 3.2689 no . .
C30 H34 3.2736 no . .
C31 H35 3.2529 no . .
C32 H34 3.2431 no . .
C32 H37A 2.7554 no . .
C32 H37C 3.3652 no . .
C32 H38A 2.6888 no . .
C32 H38B 3.2844 no . .
C33 H31 3.2778 no . .
C33 H35 3.2710 no . .
C33 H37A 2.6535 no . .
C33 H37B 3.3399 no . .
C33 H37C 2.6780 no . .
C33 H38A 2.6751 no . .
C33 H38B 2.7208 no . .
C33 H38C 3.3573 no . .
C33 H39A 3.3800 no . .
C33 H39B 2.7364 no . .
C33 H39C 2.7363 no . .
C34 H32 3.2405 no . .
C34 H37C 3.4011 no . .
C34 H39B 2.8371 no . .
C34 H39C 2.7491 no . .
C35 H11 2.6487 no . .
C35 H31 3.2536 no . .
C36 H32 2.6716 no . .
C36 H34 2.7356 no . .
C37 H32 2.9797 no . .
C37 H38A 2.7189 no . .
C37 H38B 3.3698 no . .
C37 H38C 2.6966 no . .
C37 H39A 2.6816 no . .
C37 H39B 3.3475 no . .
C37 H39C 2.6635 no . .
C38 H32 2.7813 no . .
C38 H37A 2.7203 no . .
C38 H37B 2.7004 no . .
C38 H37C 3.3677 no . .
C38 H39A 2.6577 no . .
C38 H39B 2.6829 no . .
C38 H39C 3.3406 no . .
C39 H34 2.5116 no . .
C39 H37A 3.3444 no . .
C39 H37B 2.6764 no . .
C39 H37C 2.6763 no . .
C39 H38A 3.3397 no . .
C39 H38B 2.6714 no . .
C39 H38C 2.6715 no . .
C40 H6 2.6228 no . .
C40 H42 3.2562 no . .
C40 H44 3.2635 no . .
C41 H6 2.7564 no . .
C41 H45 3.2369 no . .
C42 H6 3.3104 no . .
C42 H44 3.2388 no . .
C42 H47B 3.2278 no . .
C42 H47C 2.7219 no . .
C42 H48B 2.8478 no . .
C42 H48C 3.4274 no . .
C43 H41 3.2787 no . .
C43 H45 3.2766 no . .
C43 H47A 3.3711 no . .
C43 H47B 2.7212 no . .
C43 H47C 2.7211 no . .
C43 H48A 3.3434 no . .
C43 H48B 2.6800 no . .
C43 H48C 2.6799 no . .
C43 H49A 3.3779 no . .
C43 H49B 2.7382 no . .
C43 H49C 2.7382 no . .
C44 H6 3.5784 no . .
C44 H42 3.2361 no . .
C44 H48C 3.3769 no . .
C44 H49B 2.7454 no . .
C44 H49C 2.8804 no . .
C45 H6 3.0767 no . .
C45 H41 3.2359 no . .
C46 H42 2.6781 no . .
C46 H44 2.7348 no . .
C47 H42 2.7777 no . .
C47 H48A 2.6864 no . .
C47 H48B 2.7024 no . .
C47 H48C 3.3641 no . .
C47 H49A 2.6368 no . .
C47 H49B 3.3356 no . .
C47 H49C 2.6609 no . .
C48 H42 3.0445 no . .
C48 H47A 2.6969 no . .
C48 H47B 3.3613 no . .
C48 H47C 2.6992 no . .
C48 H49A 2.6662 no . .
C48 H49B 2.6791 no . .
C48 H49C 3.3430 no . .
C49 H44 2.5344 no . .
C49 H47A 2.6331 no . .
C49 H47B 2.6734 no . .
C49 H47C 3.3321 no . .
C49 H48A 2.6521 no . .
C49 H48B 3.3423 no . .
C49 H48C 2.6945 no . .
C50 H52 2.8764 no . .
C50 H84 2.9029 no . .
C51 H53 3.2610 no . .
C51 H55 3.2910 no . .
C52 H54 3.2754 no . .
C53 H55 3.2720 no . .
C54 H52 3.2812 no . .
C55 H53 3.2665 no . .
C55 H94 3.5515 no . .
C56 H52 3.2989 no . .
C56 H54 3.2549 no . .
C56 H94 3.5833 no . .
C57 H55 2.8803 no . .
C57 H90 3.5581 no . .
C57 H94 3.2535 no . .
C58 H55 3.1227 no . .
C58 H60 3.2919 no . .
C58 H90 2.6483 no . .
C58 H94 2.6834 no . .
C59 H90 3.1826 no . .
C60 H80 2.7103 no . .
C61 H80 2.6442 no . .
C61 H84 2.6980 no . .
C62 H60 3.2509 no . .
C62 H84 2.9326 no . .
C63 H52 3.0586 no . .
C63 H84 2.9587 no . .
C64 H84 3.0999 no . .
C66 H52 2.4923 no . .
C68 H60 2.5899 no . .
C68 H71 3.5513 no . .
C68 H75 3.5021 no . .
C68 H90 3.2596 no . .
C69 H60 3.4752 no . .
C69 H71 2.6363 no . .
C69 H75 2.6262 no . .
C70 H72 3.2729 no . .
C70 H74 3.2559 no . .
C71 H75 3.2392 no . .
C72 H74 3.2438 no . .
C72 H78B 2.7838 no . .
C72 H78C 2.8265 no . .
C73 H71 3.2675 no . .
C73 H75 3.2759 no . .
C73 H77A 3.2433 no . .
C73 H77B 2.6792 no . .
C73 H77C 2.6791 no . .
C73 H78A 3.2234 no . .
C73 H78B 2.6756 no . .
C73 H78C 2.6757 no . .
C74 H72 3.2469 no . .
C74 H77B 2.8071 no . .
C74 H77C 2.7114 no . .
C75 H71 3.2364 no . .
C77 H74 2.4713 no . .
C77 H78A 2.4519 no . .
C77 H78B 3.1466 no . .
C77 H78C 3.0176 no . .
C78 H72 2.5424 no . .
C78 H77A 2.4747 no . .
C78 H77B 3.0180 no . .
C78 H77C 3.1380 no . .
C79 H60 2.5925 no . .
C79 H81 3.2740 no . .
C79 H83 3.2665 no . .
C80 H60 2.6621 no . .
C80 H84 3.2535 no . .
C81 H83 3.2420 no . .
C81 H86C 3.3736 no . .
C81 H88B 2.7518 no . .
C81 H88C 2.8642 no . .
C82 H80 3.2734 no . .
C82 H84 3.2803 no . .
C82 H86A 3.3394 no . .
C82 H86B 2.6688 no . .
C82 H86C 2.6688 no . .
C82 H87A 3.3589 no . .
C82 H87B 2.7002 no . .
C82 H87C 2.7002 no . .
C82 H88A 3.3868 no . .
C82 H88B 2.7494 no . .
C82 H88C 2.7494 no . .
C83 H81 3.2444 no . .
C83 H86B 2.7948 no . .
C83 H86C 3.3680 no . .
C83 H87B 3.2460 no . .
C83 H87C 2.7233 no . .
C84 H80 3.2523 no . .
C85 H81 2.7294 no . .
C85 H83 2.6827 no . .
C86 H83 3.0162 no . .
C86 H87A 2.7092 no . .
C86 H87B 3.3630 no . .
C86 H87C 2.6928 no . .
C86 H88A 2.6679 no . .
C86 H88B 2.6642 no . .
C86 H88C 3.3405 no . .
C87 H83 2.7811 no . .
C87 H86A 2.7015 no . .
C87 H86B 2.7000 no . .
C87 H86C 3.3633 no . .
C87 H88A 2.6505 no . .
C87 H88B 3.3389 no . .
C87 H88C 2.6755 no . .
C88 H81 2.5207 no . .
C88 H86A 2.6480 no . .
C88 H86B 3.3390 no . .
C88 H86C 2.6874 no . .
C88 H87A 2.6388 no . .
C88 H87B 2.6913 no . .
C88 H87C 3.3370 no . .
C89 H55 2.5983 no . .
C89 H91 3.2627 no . .
C89 H93 3.2600 no . .
C90 H55 3.0228 no . .
C90 H94 3.2395 no . .
C91 H55 3.4967 no . .
C91 H93 3.2387 no . .
C91 H96B 3.3923 no . .
C91 H97B 2.8494 no . .
C91 H97C 2.7415 no . .
C92 H90 3.2825 no . .
C92 H94 3.2719 no . .
C92 H96A 3.3350 no . .
C92 H96B 2.6666 no . .
C92 H96C 2.6666 no . .
C92 H97A 3.3687 no . .
C92 H97B 2.7260 no . .
C92 H97C 2.7261 no . .
C92 H98A 3.3635 no . .
C92 H98B 2.7113 no . .
C92 H98C 2.7113 no . .
C93 H55 3.2515 no . .
C93 H91 3.2396 no . .
C93 H96B 3.3742 no . .
C93 H96C 2.7912 no . .
C93 H98B 2.7052 no . .
C93 H98C 3.2234 no . .
C94 H55 2.7317 no . .
C94 H90 3.2423 no . .
C95 H91 2.7367 no . .
C95 H93 2.6613 no . .
C96 H93 2.9808 no . .
C96 H97A 2.6796 no . .
C96 H97B 3.3481 no . .
C96 H97C 2.6803 no . .
C96 H98A 2.7035 no . .
C96 H98B 2.6883 no . .
C96 H98C 3.3609 no . .
C97 H91 2.5208 no . .
C97 H96A 2.6657 no . .
C97 H96B 2.7003 no . .
C97 H96C 3.3456 no . .
C97 H98A 2.6410 no . .
C97 H98B 3.3332 no . .
C97 H98C 2.6814 no . .
C98 H93 2.7705 no . .
C98 H96A 2.6924 no . .
C98 H96B 3.3624 no . .
C98 H96C 2.6961 no . .
C98 H97A 2.6440 no . .
C98 H97B 2.6688 no . .
C98 H97C 3.3370 no . .
H3 H4 2.3477 no . .
H4 H5 2.3155 no . .
H5 H6 2.3503 no . .
H6 H41 3.0500 no . .
H6 H45 3.5399 no . .
H10A H99 2.8468 no . .
H10B H99 2.6827 no . .
H10C H99 2.3666 no . .
H11 H35 2.2263 no . .
H22 H23 2.2974 no . .
H22 H48C 3.3436 no . .
H23 H28A 3.4740 no . .
H23 H28B 2.2641 no . .
H23 H28C 2.3408 no . .
H25 H26 2.3052 no . .
H25 H29A 3.5045 no . .
H25 H29B 2.2709 no . .
H25 H29C 2.3981 no . .
H28A H29A 2.0774 no . .
H28A H29B 3.1517 no . .
H28A H29C 3.1299 no . .
H28B H29A 3.1182 no . .
H28B H29C 3.4653 no . .
H28C H29A 3.1388 no . .
H28C H29B 3.5293 no . .
H31 H32 2.3065 no . .
H32 H37A 2.4354 no . .
H32 H37C 3.4770 no . .
H32 H38A 2.1829 no . .
H32 H38B 3.2007 no . .
H34 H35 2.3123 no . .
H34 H37C 3.5317 no . .
H34 H39A 3.4771 no . .
H34 H39B 2.3565 no . .
H34 H39C 2.2156 no . .
H37A H38A 2.5510 no . .
H37A H38C 2.9905 no . .
H37A H39A 3.5751 no . .
H37A H39C 3.5613 no . .
H37B H38A 2.9938 no . .
H37B H38B 3.5908 no . .
H37B H38C 2.5056 no . .
H37B H39A 2.4929 no . .
H37B H39B 3.5782 no . .
H37B H39C 2.9409 no . .
H37C H38C 3.5865 no . .
H37C H39A 2.9675 no . .
H37C H39B 3.5696 no . .
H37C H39C 2.4735 no . .
H38A H39A 3.5566 no . .
H38A H39B 3.5757 no . .
H38B H39A 2.9332 no . .
H38B H39B 2.4941 no . .
H38B H39C 3.5738 no . .
H38C H39A 2.4671 no . .
H38C H39B 2.9705 no . .
H38C H39C 3.5619 no . .
H41 H42 2.2978 no . .
H42 H47B 3.1399 no . .
H42 H47C 2.2060 no . .
H42 H48B 2.5277 no . .
H42 H48C 3.5344 no . .
H44 H45 2.3155 no . .
H44 H48C 3.4625 no . .
H44 H49A 3.4962 no . .
H44 H49B 2.1836 no . .
H44 H49C 2.4468 no . .
H47A H48A 2.5005 no . .
H47A H48B 2.9871 no . .
H47A H48C 3.5890 no . .
H47A H49A 2.4162 no . .
H47A H49B 3.5334 no . .
H47A H49C 2.9147 no . .
H47B H48A 3.5817 no . .
H47B H48B 3.5949 no . .
H47B H49A 2.9386 no . .
H47B H49B 3.5755 no . .
H47B H49C 2.4853 no . .
H47C H48A 2.9667 no . .
H47C H48B 2.5200 no . .
H47C H48C 3.5982 no . .
H47C H49A 3.5290 no . .
H47C H49C 3.5666 no . .
H48A H49A 2.4533 no . .
H48A H49B 2.9318 no . .
H48A H49C 3.5507 no . .
H48B H49A 3.5535 no . .
H48B H49B 3.5835 no . .
H48C H49A 2.9754 no . .
H48C H49B 2.5126 no . .
H48C H49C 3.5889 no . .
H52 H53 2.3550 no . .
H53 H54 2.3197 no . .
H54 H55 2.3419 no . .
H55 H90 3.4973 no . .
H55 H94 3.0570 no . .
H60 H80 2.2506 no . .
H71 H72 2.3033 no . .
H72 H78A 3.5167 no . .
H72 H78B 2.3018 no . .
H72 H78C 2.3906 no . .
H74 H75 2.2974 no . .
H74 H77A 3.4405 no . .
H74 H77B 2.3682 no . .
H74 H77C 2.1749 no . .
H75 H96B 3.4765 no . .
H77A H78A 2.0828 no . .
H77A H78B 3.1973 no . .
H77A H78C 3.0864 no . .
H77B H78A 3.0714 no . .
H77B H78C 3.3220 no . .
H77C H78A 3.1686 no . .
H80 H81 2.3105 no . .
H81 H86C 3.5041 no . .
H81 H88A 3.4863 no . .
H81 H88B 2.2104 no . .
H81 H88C 2.3885 no . .
H83 H84 2.3060 no . .
H83 H86B 2.4878 no . .
H83 H86C 3.4960 no . .
H83 H87B 3.1481 no . .
H83 H87C 2.2042 no . .
H86A H87A 2.5276 no . .
H86A H87B 3.5986 no . .
H86A H87C 2.9724 no . .
H86A H88A 2.4551 no . .
H86A H88B 2.9143 no . .
H86A H88C 3.5511 no . .
H86B H87A 2.9944 no . .
H86B H87B 3.5897 no . .
H86B H87C 2.5083 no . .
H86B H88A 3.5546 no . .
H86B H88B 3.5705 no . .
H86C H87C 3.5881 no . .
H86C H88A 2.9780 no . .
H86C H88B 2.4934 no . .
H86C H88C 3.5794 no . .
H87A H88A 2.4287 no . .
H87A H88B 3.5373 no . .
H87A H88C 2.9226 no . .
H87B H88A 2.9632 no . .
H87B H88B 3.5891 no . .
H87B H88C 2.5120 no . .
H87C H88A 3.5376 no . .
H87C H88C 3.5816 no . .
H90 H91 2.3256 no . .
H91 H96B 3.5004 no . .
H91 H97A 3.4840 no . .
H91 H97B 2.4022 no . .
H91 H97C 2.1914 no . .
H93 H94 2.3025 no . .
H93 H96B 3.4647 no . .
H93 H96C 2.4476 no . .
H93 H98B 2.1965 no . .
H93 H98C 3.1485 no . .
H96A H97A 2.4757 no . .
H96A H97B 3.5654 no . .
H96A H97C 2.9384 no . .
H96A H98A 2.5151 no . .
H96A H98B 2.9618 no . .
H96A H98C 3.5908 no . .
H96B H97A 2.9887 no . .
H96B H97B 3.5918 no . .
H96B H97C 2.5137 no . .
H96B H98A 3.5961 no . .
H96B H98B 3.5864 no . .
H96C H97A 3.5652 no . .
H96C H97C 3.5824 no . .
H96C H98A 2.9899 no . .
H96C H98B 2.5028 no . .
H96C H98C 3.5863 no . .
H97A H98A 2.4281 no . .
H97A H98B 3.5343 no . .
H97A H98C 2.9486 no . .
H97B H98A 2.9255 no . .
H97B H98B 3.5724 no . .
H97B H98C 2.4980 no . .
H97C H98A 3.5394 no . .
H97C H98C 3.5818 no . .
O99 H4 3.3461 no . 2_656
O99 H5 3.3223 no . 2_656
O99 H22 2.9636 no . 1_655
O99 H37B 2.8576 no . 2_666
O99 H53 3.5289 no . 2_665
O99 H86A 3.3931 no . 2_655
N16 H28A 3.4026 no . 1_556
N16 H28B 2.9025 no . 1_556
N16 H29C 3.5427 no . 1_556
N16 H48A 3.1945 no . 2_556
N16 H83 2.7809 no . 1_556
N16 H84 3.1639 no . 1_556
N16 H86B 3.4278 no . 1_556
N18 H11 3.5515 no . 2_566
N18 H29A 2.7734 no . 1_556
N18 H29C 3.4208 no . 1_556
N18 H34 3.1920 no . 2_566
N18 H35 2.4675 no . 2_566
N18 H91 3.2745 no . 2_566
N27 H54 3.2739 no . 2_565
N27 H84 3.4087 no . .
N65 H44 3.5372 no . 2_655
N65 H78A 2.7322 no . 1_554
N65 H78B 3.4925 no . 1_554
N65 H80 2.5089 no . 2_655
N65 H81 3.0079 no . 2_655
N67 H31 3.0364 no . 1_554
N67 H32 2.7742 no . 1_554
N67 H37A 3.4744 no . 1_554
N67 H77A 3.4165 no . 1_554
N67 H77C 2.8994 no . 1_554
N67 H96A 3.1637 no . 2_665
N76 H5 3.5727 no . 2_656
N76 H31 3.4364 no . .
C1 H47A 3.5933 no . 2_556
C1 H47C 3.3136 no . 2_556
C2 H47C 2.9202 no . 2_556
C2 H72 3.0717 no . .
C2 H78B 3.3654 no . .
C3 H47C 3.3620 no . 2_556
C3 H48B 3.0781 no . 2_556
C3 H72 3.1554 no . .
C3 H78B 2.8176 no . .
C3 H86B 3.1512 no . 1_556
C4 H42 3.4191 no . 2_556
C4 H48B 3.0814 no . 2_556
C4 H72 3.4139 no . .
C4 H78B 3.4768 no . .
C4 H86A 3.3882 no . 1_556
C4 H86B 3.2302 no . 1_556
C5 H42 2.9899 no . 2_556
C6 H42 3.0080 no . 2_556
C6 H47C 3.5151 no . 2_556
C6 H71 3.3207 no . .
C6 H72 3.5499 no . .
C6 H78C 3.3286 no . 2_656
C7 H42 3.4586 no . 2_556
C7 H47C 3.0223 no . 2_556
C7 H71 3.1444 no . .
C7 H72 3.2655 no . .
C8 H39C 3.5161 no . 2_566
C8 H47C 3.5766 no . 2_556
C8 H71 3.1505 no . .
C9 H39C 3.2741 no . 2_566
C9 H71 3.3847 no . .
C10 H37C 3.5082 no . 2_566
C10 H39C 3.0512 no . 2_566
C10 H90 3.4308 no . .
C11 H39C 3.1918 no . 2_566
C11 H90 3.1730 no . .
C12 H34 3.3854 no . 2_566
C12 H39C 3.4806 no . 2_566
C13 H39C 3.5381 no . 2_566
C14 H47A 3.3496 no . 2_556
C15 H47A 3.3316 no . 2_556
C15 H48A 3.5388 no . 2_556
C17 H29A 3.2487 no . 1_556
C17 H34 3.3946 no . 2_566
C17 H35 3.3258 no . 2_566
C19 H37C 3.1931 no . 2_566
C19 H90 2.9723 no . .
C20 H37C 3.3944 no . 2_566
C20 H90 3.1097 no . .
C21 H53 3.3399 no . 2_565
C22 H53 3.5264 no . 2_565
C22 H54 3.5628 no . 2_565
C22 H84 3.3186 no . .
C22 H99 3.4638 no . 1_455
C23 H54 2.9986 no . 2_565
C23 H84 2.8475 no . .
C23 H87A 3.1174 no . 2_555
C24 H54 2.9635 no . 2_565
C24 H84 2.9316 no . .
C25 H25 3.1671 no . 2_565
C25 H54 3.5116 no . 2_565
C25 H84 3.4568 no . .
C26 H25 3.3803 no . 2_565
C26 H29B 3.1424 no . 2_565
C26 H53 3.4940 no . 2_565
C28 H54 3.5649 no . 2_565
C28 H87A 3.4846 no . 2_555
C28 H87B 3.4817 no . 2_555
C29 H26 3.2800 no . 2_565
C29 H52 3.5708 no . .
C30 H35 3.5907 no . 2_566
C31 H74 3.4393 no . .
C33 H97C 3.3702 no . .
C34 H35 3.0564 no . 2_566
C34 H97C 2.8741 no . .
C35 H34 3.4779 no . 2_566
C35 H35 2.8806 no . 2_566
C35 H91 3.4373 no . .
C35 H97C 3.3567 no . .
C37 H52 3.3839 no . 1_556
C37 H53 2.9740 no . 1_556
C37 H99 3.0042 no . 2_666
C38 H74 2.9569 no . 2_666
C38 H77C 3.5973 no . 2_666
C38 H96B 3.4234 no . 2_666
C39 H77B 3.5632 no . 2_666
C44 H60 3.3644 no . .
C44 H78A 3.2911 no . 2_656
C44 H78C 3.5424 no . 2_656
C45 H60 3.1250 no . .
C45 H71 3.5180 no . .
C45 H78A 3.5536 no . 2_656
C45 H78C 3.2297 no . 2_656
C47 H97A 3.3662 no . 1_545
C47 H97B 3.5382 no . 1_545
C48 H86B 3.5718 no . 2_555
C48 H87B 3.5076 no . .
C48 H87C 3.2386 no . 2_555
C49 H77A 3.5828 no . 2_656
C49 H81 3.5772 no . .
C49 H88C 3.2841 no . .
C49 H98A 3.3830 no . 1_545
C49 H98C 3.5829 no . 1_545
C50 H98B 3.1984 no . 2_665
C51 H25 3.0369 no . .
C51 H29C 3.4573 no . .
C51 H93 3.5728 no . 2_665
C51 H98B 2.9136 no . 2_665
C52 H25 3.1538 no . .
C52 H29C 3.0454 no . .
C52 H37A 3.1892 no . 1_554
C52 H93 3.5025 no . 2_665
C52 H96C 3.1208 no . 2_665
C52 H98B 3.3413 no . 2_665
C53 H10C 3.4494 no . 2_665
C53 H25 3.5523 no . .
C53 H37A 3.2636 no . 1_554
C53 H37B 3.4390 no . 1_554
C53 H93 3.1696 no . 2_665
C53 H96C 3.2728 no . 2_665
C54 H10B 3.2830 no . 2_665
C54 H10C 3.5540 no . 2_665
C54 H93 2.8989 no . 2_665
C54 H94 3.5611 no . 2_665
C55 H26 3.3817 no . .
C55 H29B 3.4122 no . 2_565
C55 H93 3.0077 no . 2_665
C56 H25 3.3489 no . .
C56 H26 3.0874 no . .
C56 H93 3.3578 no . 2_665
C56 H98B 3.1535 no . 2_665
C57 H26 3.0687 no . .
C57 H88B 3.5609 no . 2_655
C58 H26 3.3545 no . .
C58 H88B 3.4309 no . 2_655
C59 H45 3.3883 no . .
C59 H88B 3.1534 no . 2_655
C60 H45 3.1066 no . .
C60 H86C 3.5435 no . 2_655
C60 H88B 3.1195 no . 2_655
C61 H81 3.4561 no . 2_655
C61 H88B 3.3187 no . 2_655
C62 H88B 3.4424 no . 2_655
C63 H98A 3.3433 no . 2_665
C63 H98B 3.4679 no . 2_665
C64 H78A 3.3234 no . 1_554
C64 H80 3.4365 no . 2_655
C64 H81 3.2981 no . 2_655
C66 H77A 3.5874 no . 1_554
C66 H77C 3.5590 no . 1_554
C66 H96A 3.5163 no . 2_665
C66 H98A 3.3477 no . 2_665
C68 H10A 3.2273 no . .
C68 H45 2.9679 no . .
C68 H86C 3.4206 no . 2_655
C69 H10A 2.9521 no . .
C69 H45 3.1211 no . .
C70 H4 3.4217 no . 2_656
C70 H10A 3.2111 no . .
C71 H4 3.5262 no . 2_656
C71 H72 3.2553 no . 2_656
C71 H78C 3.2161 no . 2_656
C72 H5 3.3534 no . 2_656
C72 H72 3.1014 no . 2_656
C73 H5 3.0436 no . 2_656
C73 H31 3.0258 no . .
C74 H5 3.0851 no . 2_656
C74 H31 2.8159 no . .
C74 H38C 3.0215 no . 2_666
C75 H5 3.4456 no . 2_656
C75 H10A 3.0995 no . .
C75 H10C 3.4161 no . .
C75 H31 3.3215 no . .
C75 H38C 3.4657 no . 2_666
C77 H38B 3.5295 no . 2_666
C77 H49C 3.5035 no . 2_656
C77 H96A 3.5455 no . 2_666
C77 H97A 3.5479 no . 2_666
C78 H3 3.5065 no . .
C78 H71 3.1880 no . 2_656
C79 H81 3.5781 no . 2_655
C80 H44 3.3859 no . .
C80 H49B 3.3645 no . .
C80 H80 2.9638 no . 2_655
C80 H81 3.3099 no . 2_655
C81 H49B 2.8718 no . .
C81 H80 2.9739 no . 2_655
C82 H49B 3.2809 no . .
C84 H23 3.5660 no . .
C86 H3 3.3279 no . 1_554
C86 H4 2.9160 no . 1_554
C86 H10A 3.2369 no . 2_655
C86 H10B 3.5938 no . 2_655
C87 H23 3.0780 no . 2_555
C87 H28B 3.3917 no . 2_555
C87 H28C 3.5553 no . 2_555
C87 H48C 3.4925 no . 2_555
C87 H87C 3.3583 no . 2_555
C88 H10B 3.5550 no . 2_655
C88 H28C 3.4107 no . 2_555
C88 H98C 3.5914 no . 1_545
C90 H11 3.1234 no . .
C90 H26 3.5102 no . .
C90 H29A 3.5296 no . 2_565
C90 H29B 3.4473 no . 2_565
C91 H11 3.3562 no . .
C91 H29A 3.2813 no . 2_565
C93 H10C 3.2777 no . .
C94 H10B 3.5886 no . .
C94 H10C 3.3031 no . .
C96 H38A 3.1435 no . 2_666
C96 H38B 3.5026 no . .
C97 H34 3.5382 no . .
C97 H39B 3.2845 no . .
C97 H47A 3.3701 no . 1_565
C97 H47B 3.5166 no . 1_565
C98 H49A 3.4418 no . 1_565
C98 H49C 3.5277 no . 1_565
C98 H88C 3.5860 no . 1_565
C100 H4 3.5842 no . 2_656
C100 H37B 3.5791 no . 2_666
C100 H53 3.4208 no . 2_665
C100 H54 3.2825 no . 2_665
C100 H75 3.1039 no . .
C100 H86A 2.8464 no . 2_655
C100 H88A 3.4102 no . 2_655
C100 H94 3.5353 no . .
H3 C78 3.5065 no . .
H3 C86 3.3279 no . 1_556
H3 H48B 3.1820 no . 2_556
H3 H72 3.5605 no . .
H3 H78B 2.5327 no . .
H3 H86B 2.5516 no . 1_556
H3 H86C 3.3898 no . 1_556
H4 O99 3.3461 no . 2_656
H4 C70 3.4217 no . 2_656
H4 C71 3.5262 no . 2_656
H4 C86 2.9160 no . 1_556
H4 C100 3.5842 no . 2_656
H4 H10A 2.9415 no . 2_656
H4 H48B 3.1881 no . 2_556
H4 H86A 2.5450 no . 1_556
H4 H86B 2.7006 no . 1_556
H4 H86C 3.0266 no . 1_556
H5 O99 3.3223 no . 2_656
H5 N76 3.5727 no . 2_656
H5 C72 3.3534 no . 2_656
H5 C73 3.0436 no . 2_656
H5 C74 3.0851 no . 2_656
H5 C75 3.4456 no . 2_656
H5 H42 3.2438 no . 2_556
H5 H74 3.4111 no . 2_656
H5 H77B 3.3527 no . 2_656
H6 H42 3.2661 no . 2_556
H6 H71 3.4009 no . .
H6 H78C 2.9576 no . 2_656
H10A C68 3.2273 no . .
H10A C69 2.9521 no . .
H10A C70 3.2111 no . .
H10A C75 3.0995 no . .
H10A C86 3.2369 no . 2_655
H10A H4 2.9415 no . 2_656
H10A H75 2.7505 no . .
H10A H86A 2.3588 no . 2_655
H10A H86C 3.3387 no . 2_655
H10A H88A 3.3064 no . 2_655
H10B C54 3.2830 no . 2_665
H10B C86 3.5938 no . 2_655
H10B C88 3.5550 no . 2_655
H10B C94 3.5886 no . .
H10B H23 3.3643 no . 1_655
H10B H53 3.2958 no . 2_665
H10B H54 2.5628 no . 2_665
H10B H86A 2.6920 no . 2_655
H10B H87A 3.3314 no . 2_655
H10B H88A 2.6530 no . 2_655
H10B H94 3.1403 no . .
H10C C53 3.4494 no . 2_665
H10C C54 3.5540 no . 2_665
H10C C75 3.4161 no . .
H10C C93 3.2777 no . .
H10C C94 3.3031 no . .
H10C H37B 3.1834 no . 2_666
H10C H53 3.0305 no . 2_665
H10C H54 3.2132 no . 2_665
H10C H75 2.6981 no . .
H10C H93 3.2356 no . .
H10C H94 3.2821 no . .
H10C H96C 3.4074 no . .
H11 N18 3.5515 no . 2_566
H11 C90 3.1234 no . .
H11 C91 3.3562 no . .
H11 H37C 3.4402 no . 2_566
H11 H90 2.5067 no . .
H11 H91 2.9664 no . .
H22 O99 2.9636 no . 1_455
H22 H87A 3.4974 no . 2_555
H22 H99 3.0359 no . 1_455
H23 C84 3.5660 no . .
H23 C87 3.0780 no . 2_555
H23 H10B 3.3643 no . 1_455
H23 H54 3.1804 no . 2_565
H23 H83 3.5684 no . .
H23 H84 3.0523 no . .
H23 H87A 2.2000 no . 2_555
H23 H87B 3.2134 no . 2_555
H23 H87C 3.5487 no . 2_555
H23 H88A 3.5544 no . 2_555
H25 C25 3.1671 no . 2_565
H25 C26 3.3803 no . 2_565
H25 C51 3.0369 no . .
H25 C52 3.1538 no . .
H25 C53 3.5523 no . .
H25 C56 3.3489 no . .
H25 H25 2.6633 no . 2_565
H25 H26 3.0608 no . 2_565
H25 H52 3.4858 no . .
H26 C29 3.2800 no . 2_565
H26 C55 3.3817 no . .
H26 C56 3.0874 no . .
H26 C57 3.0687 no . .
H26 C58 3.3545 no . .
H26 C90 3.5102 no . .
H26 H25 3.0608 no . 2_565
H26 H29B 2.3267 no . 2_565
H26 H29C 3.5686 no . 2_565
H26 H55 3.5237 no . .
H26 H90 2.9612 no . .
H28A N16 3.4026 no . 1_554
H28A H47A 3.5188 no . 2_555
H28A H49A 3.2637 no . 2_555
H28A H91 3.5627 no . 2_565
H28A H97B 2.6991 no . 2_565
H28A H98C 3.1823 no . 2_565
H28B N16 2.9025 no . 1_554
H28B C87 3.3917 no . 2_555
H28B H48A 3.2023 no . 2_555
H28B H49A 3.5073 no . 2_555
H28B H83 3.0747 no . .
H28B H84 3.2554 no . .
H28B H87A 3.0304 no . 2_555
H28B H87B 2.8473 no . 2_555
H28C C87 3.5553 no . 2_555
H28C C88 3.4107 no . 2_555
H28C H54 2.9226 no . 2_565
H28C H55 3.5160 no . 2_565
H28C H87A 3.0376 no . 2_555
H28C H87B 3.2622 no . 2_555
H28C H88A 2.8976 no . 2_555
H28C H88C 3.0722 no . 2_555
H28C H98C 3.2374 no . 2_565
H29A N18 2.7734 no . 1_554
H29A C17 3.2487 no . 1_554
H29A C90 3.5296 no . 2_565
H29A C91 3.2813 no . 2_565
H29A H90 3.3747 no . 2_565
H29A H91 2.9131 no . 2_565
H29A H97B 3.4615 no . 2_565
H29B C26 3.1424 no . 2_565
H29B C55 3.4122 no . 2_565
H29B C90 3.4473 no . 2_565
H29B H26 2.3267 no . 2_565
H29B H55 3.1913 no . 2_565
H29B H90 3.1594 no . 2_565
H29C N16 3.5427 no . 1_554
H29C N18 3.4208 no . 1_554
H29C C51 3.4573 no . .
H29C C52 3.0454 no . .
H29C H26 3.5686 no . 2_565
H29C H52 2.6526 no . .
H31 N67 3.0364 no . 1_556
H31 N76 3.4364 no . .
H31 C73 3.0258 no . .
H31 C74 2.8159 no . .
H31 C75 3.3215 no . .
H31 H74 2.9111 no . .
H31 H77C 3.1515 no . .
H32 N67 2.7742 no . 1_556
H32 H38B 3.5608 no . 2_666
H32 H74 3.5405 no . .
H32 H77C 3.1552 no . .
H32 H96A 3.1133 no . 2_666
H34 N18 3.1920 no . 2_566
H34 C12 3.3854 no . 2_566
H34 C17 3.3946 no . 2_566
H34 C35 3.4779 no . 2_566
H34 C97 3.5382 no . .
H34 H35 3.1019 no . 2_566
H34 H97C 2.7543 no . .
H35 N18 2.4675 no . 2_566
H35 C17 3.3258 no . 2_566
H35 C30 3.5907 no . 2_566
H35 C34 3.0564 no . 2_566
H35 C35 2.8806 no . 2_566
H35 H34 3.1019 no . 2_566
H35 H35 2.8238 no . 2_566
H35 H91 3.1972 no . .
H35 H97C 3.5381 no . .
H37A N67 3.4744 no . 1_556
H37A C52 3.1892 no . 1_556
H37A C53 3.2636 no . 1_556
H37A H52 2.5874 no . 1_556
H37A H53 2.7265 no . 1_556
H37A H96A 3.5790 no . 2_666
H37A H96C 3.0474 no . 2_666
H37A H99 3.5665 no . 2_666
H37B O99 2.8576 no . 2_666
H37B C53 3.4390 no . 1_556
H37B C100 3.5791 no . 2_666
H37B H10C 3.1834 no . 2_666
H37B H53 2.5940 no . 1_556
H37B H99 2.0463 no . 2_666
H37C C10 3.5082 no . 2_566
H37C C19 3.1931 no . 2_566
H37C C20 3.3944 no . 2_566
H37C H11 3.4402 no . 2_566
H37C H52 3.4805 no . 1_556
H37C H53 3.1237 no . 1_556
H37C H99 3.3238 no . 2_666
H38A C96 3.1435 no . 2_666
H38A H38A 3.1599 no . 2_666
H38A H38B 3.1493 no . 2_666
H38A H74 3.4611 no . 2_666
H38A H96A 3.0336 no . 2_666
H38A H96B 2.6731 no . 2_666
H38A H96C 3.2165 no . 2_666
H38B C77 3.5295 no . 2_666
H38B C96 3.5026 no . .
H38B H32 3.5608 no . 2_666
H38B H38A 3.1493 no . 2_666
H38B H74 2.9113 no . 2_666
H38B H77B 3.2297 no . 2_666
H38B H77C 2.9331 no . 2_666
H38B H96A 2.9965 no . .
H38B H96B 3.1330 no . .
H38B H97A 3.3302 no . .
H38B H97C 3.3935 no . .
H38C C74 3.0215 no . 2_666
H38C C75 3.4657 no . 2_666
H38C H74 2.2016 no . 2_666
H38C H75 3.1176 no . 2_666
H38C H77B 3.2942 no . 2_666
H38C H77C 3.3589 no . 2_666
H38C H96B 3.3092 no . 2_666
H38C H99 3.4415 no . 2_666
H39A H41 3.0542 no . 2_566
H39A H77B 3.1396 no . 2_666
H39A H99 3.0388 no . 2_666
H39B C97 3.2845 no . .
H39B H47B 2.8914 no . 1_565
H39B H77B 3.1225 no . 2_666
H39B H97A 2.7660 no . .
H39B H97C 2.9516 no . .
H39C C8 3.5161 no . 2_566
H39C C9 3.2741 no . 2_566
H39C C10 3.0512 no . 2_566
H39C C11 3.1918 no . 2_566
H39C C12 3.4806 no . 2_566
H39C C13 3.5381 no . 2_566
H39C H41 3.4401 no . 2_566
H41 H39A 3.0542 no . 2_566
H41 H39C 3.4401 no . 2_566
H42 C4 3.4191 no . 2_556
H42 C5 2.9899 no . 2_556
H42 C6 3.0080 no . 2_556
H42 C7 3.4586 no . 2_556
H42 H5 3.2438 no . 2_556
H42 H6 3.2661 no . 2_556
H44 N65 3.5372 no . 2_655
H44 C80 3.3859 no . .
H44 H60 2.9424 no . .
H44 H77A 3.5970 no . 2_656
H44 H78A 2.9023 no . 2_656
H44 H78C 3.5448 no . 2_656
H44 H80 3.2202 no . .
H45 C59 3.3883 no . .
H45 C60 3.1066 no . .
H45 C68 2.9679 no . .
H45 C69 3.1211 no . .
H45 H60 2.4611 no . .
H45 H71 3.0010 no . .
H45 H78A 3.3898 no . 2_656
H45 H78C 3.0171 no . 2_656
H47A C1 3.5933 no . 2_556
H47A C14 3.3496 no . 2_556
H47A C15 3.3316 no . 2_556
H47A C97 3.3701 no . 1_545
H47A H28A 3.5188 no . 2_555
H47A H97A 3.0650 no . 1_545
H47A H97B 2.8256 no . 1_545
H47B C97 3.5166 no . 1_545
H47B H39B 2.8914 no . 1_545
H47B H77A 3.3600 no . 2_656
H47B H77B 3.1554 no . 2_656
H47B H97A 2.8079 no . 1_545
H47B H97B 3.4049 no . 1_545
H47C C1 3.3136 no . 2_556
H47C C2 2.9202 no . 2_556
H47C C3 3.3620 no . 2_556
H47C C6 3.5151 no . 2_556
H47C C7 3.0223 no . 2_556
H47C C8 3.5766 no . 2_556
H48A N16 3.1945 no . 2_556
H48A C15 3.5388 no . 2_556
H48A H28B 3.2023 no . 2_555
H48A H83 3.3184 no . 2_555
H48A H86B 3.3593 no . 2_555
H48A H87B 2.9998 no . .
H48A H87C 2.9820 no . 2_555
H48B C3 3.0781 no . 2_556
H48B C4 3.0814 no . 2_556
H48B H3 3.1820 no . 2_556
H48B H4 3.1881 no . 2_556
H48B H86A 3.5884 no . 2_555
H48B H86B 3.0971 no . 2_555
H48B H87C 3.4164 no . 2_555
H48C C87 3.4925 no . 2_555
H48C H87A 3.2829 no . 2_555
H48C H87B 3.1571 no . .
H48C H87C 2.8113 no . 2_555
H49A C98 3.4418 no . 1_545
H49A H28A 3.2637 no . 2_555
H49A H28B 3.5073 no . 2_555
H49A H87B 3.1803 no . .
H49A H88C 2.7669 no . .
H49A H97A 3.3524 no . 1_545
H49A H97B 3.1352 no . 1_545
H49A H98A 3.1154 no . 1_545
H49A H98C 2.9074 no . 1_545
H49B C80 3.3645 no . .
H49B C81 2.8718 no . .
H49B C82 3.2809 no . .
H49B H81 2.8167 no . .
H49B H87B 3.2759 no . .
H49B H88C 2.9784 no . .
H49C C77 3.5035 no . 2_656
H49C C98 3.5277 no . 1_545
H49C H77A 2.6157 no . 2_656
H49C H78A 3.4406 no . 2_656
H49C H97A 3.0951 no . 1_545
H49C H98A 2.8008 no . 1_545
H49C H98C 3.4203 no . 1_545
H52 C29 3.5708 no . .
H52 C37 3.3839 no . 1_554
H52 H25 3.4858 no . .
H52 H29C 2.6526 no . .
H52 H37A 2.5874 no . 1_554
H52 H37C 3.4805 no . 1_554
H52 H96C 3.1208 no . 2_665
H53 O99 3.5289 no . 2_665
H53 C21 3.3399 no . 2_565
H53 C22 3.5264 no . 2_565
H53 C26 3.4940 no . 2_565
H53 C37 2.9740 no . 1_554
H53 C100 3.4208 no . 2_665
H53 H10B 3.2958 no . 2_665
H53 H10C 3.0305 no . 2_665
H53 H37A 2.7265 no . 1_554
H53 H37B 2.5940 no . 1_554
H53 H37C 3.1237 no . 1_554
H53 H96C 3.3786 no . 2_665
H53 H99 3.0267 no . 2_665
H54 N27 3.2739 no . 2_565
H54 C22 3.5628 no . 2_565
H54 C23 2.9986 no . 2_565
H54 C24 2.9635 no . 2_565
H54 C25 3.5116 no . 2_565
H54 C28 3.5649 no . 2_565
H54 C100 3.2825 no . 2_665
H54 H10B 2.5628 no . 2_665
H54 H10C 3.2132 no . 2_665
H54 H23 3.1804 no . 2_565
H54 H28C 2.9226 no . 2_565
H54 H93 3.2235 no . 2_665
H54 H94 3.2703 no . 2_665
H55 H26 3.5237 no . .
H55 H28C 3.5160 no . 2_565
H55 H29B 3.1913 no . 2_565
H55 H93 3.3890 no . 2_665
H55 H94 3.5769 no . 2_665
H60 C44 3.3644 no . .
H60 C45 3.1250 no . .
H60 H44 2.9424 no . .
H60 H45 2.4611 no . .
H60 H86C 3.3052 no . 2_655
H60 H88B 3.5150 no . 2_655
H71 C6 3.3207 no . .
H71 C7 3.1444 no . .
H71 C8 3.1505 no . .
H71 C9 3.3847 no . .
H71 C45 3.5180 no . .
H71 C78 3.1880 no . 2_656
H71 H6 3.4009 no . .
H71 H45 3.0010 no . .
H71 H72 2.8902 no . 2_656
H71 H78B 3.2525 no . 2_656
H71 H78C 2.3333 no . 2_656
H72 C2 3.0717 no . .
H72 C3 3.1554 no . .
H72 C4 3.4139 no . .
H72 C6 3.5499 no . .
H72 C7 3.2655 no . .
H72 C71 3.2553 no . 2_656
H72 C72 3.1014 no . 2_656
H72 H3 3.5605 no . .
H72 H71 2.8902 no . 2_656
H72 H72 2.5987 no . 2_656
H74 C31 3.4393 no . .
H74 C38 2.9569 no . 2_666
H74 H5 3.4111 no . 2_656
H74 H31 2.9111 no . .
H74 H32 3.5405 no . .
H74 H38A 3.4611 no . 2_666
H74 H38B 2.9113 no . 2_666
H74 H38C 2.2016 no . 2_666
H75 C100 3.1039 no . .
H75 H10A 2.7505 no . .
H75 H10C 2.6981 no . .
H75 H38C 3.1176 no . 2_666
H77A N67 3.4165 no . 1_556
H77A C49 3.5828 no . 2_656
H77A C66 3.5874 no . 1_556
H77A H44 3.5970 no . 2_656
H77A H47B 3.3600 no . 2_656
H77A H49C 2.6157 no . 2_656
H77A H96A 3.4429 no . 2_666
H77A H97A 3.1985 no . 2_666
H77A H98A 3.1628 no . 2_666
H77B C39 3.5632 no . 2_666
H77B H5 3.3527 no . 2_656
H77B H38B 3.2297 no . 2_666
H77B H38C 3.2942 no . 2_666
H77B H39A 3.1396 no . 2_666
H77B H39B 3.1225 no . 2_666
H77B H47B 3.1554 no . 2_656
H77B H97A 3.4236 no . 2_666
H77C N67 2.8994 no . 1_556
H77C C38 3.5973 no . 2_666
H77C C66 3.5590 no . 1_556
H77C H31 3.1515 no . .
H77C H32 3.1552 no . .
H77C H38B 2.9331 no . 2_666
H77C H38C 3.3589 no . 2_666
H77C H96A 2.8445 no . 2_666
H77C H97A 3.4387 no . 2_666
H78A N65 2.7322 no . 1_556
H78A C44 3.2911 no . 2_656
H78A C45 3.5536 no . 2_656
H78A C64 3.3234 no . 1_556
H78A H44 2.9023 no . 2_656
H78A H45 3.3898 no . 2_656
H78A H49C 3.4406 no . 2_656
H78B N65 3.4925 no . 1_556
H78B C2 3.3654 no . .
H78B C3 2.8176 no . .
H78B C4 3.4768 no . .
H78B H3 2.5327 no . .
H78B H71 3.2525 no . 2_656
H78C C6 3.3286 no . 2_656
H78C C44 3.5424 no . 2_656
H78C C45 3.2297 no . 2_656
H78C C71 3.2161 no . 2_656
H78C H6 2.9576 no . 2_656
H78C H44 3.5448 no . 2_656
H78C H45 3.0171 no . 2_656
H78C H71 2.3333 no . 2_656
H80 N65 2.5089 no . 2_655
H80 C64 3.4365 no . 2_655
H80 C80 2.9638 no . 2_655
H80 C81 2.9739 no . 2_655
H80 H44 3.2202 no . .
H80 H80 2.9540 no . 2_655
H80 H81 2.9579 no . 2_655
H81 N65 3.0079 no . 2_655
H81 C49 3.5772 no . .
H81 C61 3.4561 no . 2_655
H81 C64 3.2981 no . 2_655
H81 C79 3.5781 no . 2_655
H81 C80 3.3099 no . 2_655
H81 H49B 2.8167 no . .
H81 H80 2.9579 no . 2_655
H83 N16 2.7809 no . 1_554
H83 H23 3.5684 no . .
H83 H28B 3.0747 no . .
H83 H48A 3.3184 no . 2_555
H83 H87B 3.5033 no . 2_555
H84 N16 3.1639 no . 1_554
H84 N27 3.4087 no . .
H84 C22 3.3186 no . .
H84 C23 2.8475 no . .
H84 C24 2.9316 no . .
H84 C25 3.4568 no . .
H84 H23 3.0523 no . .
H84 H28B 3.2554 no . .
H86A O99 3.3931 no . 2_655
H86A C4 3.3882 no . 1_554
H86A C100 2.8464 no . 2_655
H86A H4 2.5450 no . 1_554
H86A H10A 2.3588 no . 2_655
H86A H10B 2.6920 no . 2_655
H86A H48B 3.5884 no . 2_555
H86B N16 3.4278 no . 1_554
H86B C3 3.1512 no . 1_554
H86B C4 3.2302 no . 1_554
H86B C48 3.5718 no . 2_555
H86B H3 2.5516 no . 1_554
H86B H4 2.7006 no . 1_554
H86B H48A 3.3593 no . 2_555
H86B H48B 3.0971 no . 2_555
H86C C60 3.5435 no . 2_655
H86C C68 3.4206 no . 2_655
H86C H3 3.3898 no . 1_554
H86C H4 3.0266 no . 1_554
H86C H10A 3.3387 no . 2_655
H86C H60 3.3052 no . 2_655
H87A C23 3.1174 no . 2_555
H87A C28 3.4846 no . 2_555
H87A H10B 3.3314 no . 2_655
H87A H22 3.4974 no . 2_555
H87A H23 2.2000 no . 2_555
H87A H28B 3.0304 no . 2_555
H87A H28C 3.0376 no . 2_555
H87A H48C 3.2829 no . 2_555
H87B C28 3.4817 no . 2_555
H87B C48 3.5076 no . .
H87B H23 3.2134 no . 2_555
H87B H28B 2.8473 no . 2_555
H87B H28C 3.2622 no . 2_555
H87B H48A 2.9998 no . .
H87B H48C 3.1571 no . .
H87B H49A 3.1803 no . .
H87B H49B 3.2759 no . .
H87B H83 3.5033 no . 2_555
H87B H87C 2.9293 no . 2_555
H87C C48 3.2386 no . 2_555
H87C C87 3.3583 no . 2_555
H87C H23 3.5487 no . 2_555
H87C H48A 2.9820 no . 2_555
H87C H48B 3.4164 no . 2_555
H87C H48C 2.8113 no . 2_555
H87C H87B 2.9293 no . 2_555
H87C H87C 2.9211 no . 2_555
H88A C100 3.4102 no . 2_655
H88A H10A 3.3064 no . 2_655
H88A H10B 2.6530 no . 2_655
H88A H23 3.5544 no . 2_555
H88A H28C 2.8976 no . 2_555
H88A H94 3.2598 no . 2_655
H88B C57 3.5609 no . 2_655
H88B C58 3.4309 no . 2_655
H88B C59 3.1534 no . 2_655
H88B C60 3.1195 no . 2_655
H88B C61 3.3187 no . 2_655
H88B C62 3.4424 no . 2_655
H88B H60 3.5150 no . 2_655
H88C C49 3.2841 no . .
H88C C98 3.5860 no . 1_545
H88C H28C 3.0722 no . 2_555
H88C H49A 2.7669 no . .
H88C H49B 2.9784 no . .
H88C H98C 2.8439 no . 1_545
H90 C10 3.4308 no . .
H90 C11 3.1730 no . .
H90 C19 2.9723 no . .
H90 C20 3.1097 no . .
H90 H11 2.5067 no . .
H90 H26 2.9612 no . .
H90 H29A 3.3747 no . 2_565
H90 H29B 3.1594 no . 2_565
H91 N18 3.2745 no . 2_566
H91 C35 3.4373 no . .
H91 H11 2.9664 no . .
H91 H28A 3.5627 no . 2_565
H91 H29A 2.9131 no . 2_565
H91 H35 3.1972 no . .
H93 C51 3.5728 no . 2_665
H93 C52 3.5025 no . 2_665
H93 C53 3.1696 no . 2_665
H93 C54 2.8989 no . 2_665
H93 C55 3.0077 no . 2_665
H93 C56 3.3578 no . 2_665
H93 H10C 3.2356 no . .
H93 H54 3.2235 no . 2_665
H93 H55 3.3890 no . 2_665
H94 C54 3.5611 no . 2_665
H94 C100 3.5353 no . .
H94 H10B 3.1403 no . .
H94 H10C 3.2821 no . .
H94 H54 3.2703 no . 2_665
H94 H55 3.5769 no . 2_665
H94 H88A 3.2598 no . 2_655
H96A N67 3.1637 no . 2_665
H96A C66 3.5163 no . 2_665
H96A C77 3.5455 no . 2_666
H96A H32 3.1133 no . 2_666
H96A H37A 3.5790 no . 2_666
H96A H38A 3.0336 no . 2_666
H96A H38B 2.9965 no . .
H96A H77A 3.4429 no . 2_666
H96A H77C 2.8445 no . 2_666
H96B C38 3.4234 no . 2_666
H96B H38A 2.6731 no . 2_666
H96B H38B 3.1330 no . .
H96B H38C 3.3092 no . 2_666
H96C C52 3.1208 no . 2_665
H96C C53 3.2728 no . 2_665
H96C H10C 3.4074 no . .
H96C H37A 3.0474 no . 2_666
H96C H38A 3.2165 no . 2_666
H96C H52 3.1208 no . 2_665
H96C H53 3.3786 no . 2_665
H97A C47 3.3662 no . 1_565
H97A C77 3.5479 no . 2_666
H97A H38B 3.3302 no . .
H97A H39B 2.7660 no . .
H97A H47A 3.0650 no . 1_565
H97A H47B 2.8079 no . 1_565
H97A H49A 3.3524 no . 1_565
H97A H49C 3.0951 no . 1_565
H97A H77A 3.1985 no . 2_666
H97A H77B 3.4236 no . 2_666
H97A H77C 3.4387 no . 2_666
H97B C47 3.5382 no . 1_565
H97B H28A 2.6991 no . 2_565
H97B H29A 3.4615 no . 2_565
H97B H47A 2.8256 no . 1_565
H97B H47B 3.4049 no . 1_565
H97B H49A 3.1352 no . 1_565
H97C C33 3.3702 no . .
H97C C34 2.8741 no . .
H97C C35 3.3567 no . .
H97C H34 2.7543 no . .
H97C H35 3.5381 no . .
H97C H38B 3.3935 no . .
H97C H39B 2.9516 no . .
H98A C49 3.3830 no . 1_565
H98A C63 3.3433 no . 2_665
H98A C66 3.3477 no . 2_665
H98A H49A 3.1154 no . 1_565
H98A H49C 2.8008 no . 1_565
H98A H77A 3.1628 no . 2_666
H98B C50 3.1984 no . 2_665
H98B C51 2.9136 no . 2_665
H98B C52 3.3413 no . 2_665
H98B C56 3.1535 no . 2_665
H98B C63 3.4679 no . 2_665
H98C C49 3.5829 no . 1_565
H98C C88 3.5914 no . 1_565
H98C H28A 3.1823 no . 2_565
H98C H28C 3.2374 no . 2_565
H98C H49A 2.9074 no . 1_565
H98C H49C 3.4203 no . 1_565
H98C H88C 2.8439 no . 1_565
H99 C22 3.4638 no . 1_655
H99 C37 3.0042 no . 2_666
H99 H22 3.0359 no . 1_655
H99 H37A 3.5665 no . 2_666
H99 H37B 2.0463 no . 2_666
H99 H37C 3.3238 no . 2_666
H99 H38C 3.4415 no . 2_666
H99 H39A 3.0388 no . 2_666
H99 H53 3.0267 no . 2_665

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
