# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_t
_database_code_depnum_ccdc_archive 'CCDC 2518756'
loop_
_audit_author_name
_audit_author_address
'Yu Qi'
;National Center for Nanoscience and Technology
China
;
_audit_update_record             
;
2025-12-25 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_audit_creation_date             2025-03-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C174 H192 N6 O6'
_chemical_formula_sum            'C174 H192 N6 O6'
_chemical_formula_weight         2463.32
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   30.6017(9)
_cell_length_b                   13.4372(4)
_cell_length_c                   27.6470(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11368.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9024
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      43.36
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            111061
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        48.328
_diffrn_reflns_theta_max         48.328
_diffrn_reflns_theta_min         1.390
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.200057
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                10879
_reflns_number_total             16147
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.2(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         16147
_refine_ls_number_restraints     1335
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.1037
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2638
_refine_ls_wR_factor_ref         0.2794
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: -0.2(6)
 1.2(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C50-C28
 1.57 with sigma of 0.01
 C50-C077
 2.3 with sigma of 0.01
 C077-C062 = C082-C077 = C50-C082 = C50-C28 = C073-C062 = C084-C073 = C58-C084
 = C58-C18 = C9-C17 = C9-C074 = C083-C074 = C083-C046 = C061-C046 = C066-C061 =
 C088-C066 = C110-C088 = C039-C032 = C068-C039 = C079-C068 = C063-C038 = C038-
 C032 = C072-C063 = C085-C072
 1.54 with sigma of 0.01
 C077-C073
 2.35 with sigma of 0.01
 C28-C082
 2.35 with sigma of 0.01
 C78-C079
 1.57 with sigma of 0.01
 H075-H034
 2.15 with sigma of 0.01
 C053-C003 \\sim C065-C053 \\sim C065-C055 \\sim C092-C064 \\sim C092-C089
\\sim C089-C078 \\sim C095-
 C078 \\sim C095-C060 \\sim C081-C060 \\sim C081-C071
 with sigma of 0.01
4. Rigid bond restraints
 C079, C78
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within -2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within -2.5A
6.a Secondary CH2 refined with riding coordinates:
 C003(H00A,H00B), C038(H03A,H03B), C039(H03C,H03D), C053(H05A,H05B), C055(H05C,
 H05D), C060(H06A,H06B), C061(H06C,H06D), C063(H06E,H06F), C064(H06G,H06H),
 C065(H06I,H06J), C066(H06K,H06L), C068(H06M,H06N), C071(H07B,H07A), C072(H07C,
 H07D), C073(H07F,H07E), C074(H07G,H07H), C077(H07I,H07J), C078(H07K,H07L),
 C079(H07M,H07N), C081(H08A,H08B), C082(H08C,H08D), C083(H08E,H08F), C084(H08G,
 H08H), C088(H08L,H08M), C089(H08N,H08O), C092(H09A,H09B), C095(H09C,H09D),
 C58(H58A,H58B), C9(H9A,H9B), C50(H50A,H50B)
6.b Aromatic/amide H refined with riding coordinates:
 C075(H075), C069(H069), C033(H033), C058(H058), C052(H052), C067(H067),
 C059(H059), C034(H034), C014(H014), C016(H016), C041(H041), C054(H054),
 C036(H036), C024(H024), C045(H045), C051(H051), C070(H070), C076(H076)
6.c Fitted hexagon refined as free rotating group:
 C004(C075,C069,C010,C015,C033), C008(C030,C050,C058,C052,C018), C009(C067,
 C059,C044,C037,C034), C012(C014,C007,C027,C016,C041), C013(C035,C021,C054,C036,
 C020)
6.d Idealised Me refined as rotating group:
 C085(H08I,H08J,H08K), C110(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C28(H28A,H28B,H28C), C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.0200(2) -0.3003(5) -0.2551(2) 0.0752(16) Uani 1 1 d . U . . .
O1 O -0.0716(2) -0.1706(4) -0.2570(2) 0.0895(17) Uani 1 1 d . U . . .
C003 C 0.0044(3) -0.2518(6) -0.2935(2) 0.081(2) Uani 1 1 d D U . . .
H00A H 0.034826 -0.276515 -0.292701 0.097 Uiso 1 1 calc R U . . .
H00B H 0.005232 -0.179435 -0.286769 0.097 Uiso 1 1 calc R U . . .
C004 C -0.2172(2) -0.2080(4) -0.0619(2) 0.094(2) Uani 1 1 d G U . . .
C075 C -0.2338(2) -0.3016(5) -0.0728(2) 0.107(3) Uani 1 1 d G U . . .
H075 H -0.255434 -0.330718 -0.052563 0.128 Uiso 1 1 calc DR U . . .
C069 C -0.2188(2) -0.3526(4) -0.1132(2) 0.104(2) Uani 1 1 d G U . . .
H069 H -0.230152 -0.416616 -0.120663 0.125 Uiso 1 1 calc R U . . .
C010 C -0.1872(2) -0.3100(5) -0.14277(19) 0.091(2) Uani 1 1 d G U . . .
C015 C -0.1706(2) -0.2164(5) -0.1319(2) 0.096(2) Uani 1 1 d G U . . .
C033 C -0.1856(2) -0.1653(4) -0.0914(2) 0.102(2) Uani 1 1 d G U . . .
H033 H -0.174242 -0.101348 -0.083978 0.122 Uiso 1 1 calc R U . . .
C005 C -0.2718(3) -0.2421(10) 0.2957(3) 0.101(2) Uani 1 1 d . U . . .
C008 C -0.14775(15) -0.3048(5) 0.46738(18) 0.0839(19) Uani 1 1 d G U . . .
C030 C -0.17769(19) -0.2517(4) 0.4397(2) 0.091(2) Uani 1 1 d G U . . .
C050 C -0.21039(16) -0.3018(5) 0.41472(19) 0.092(2) Uani 1 1 d G U . . .
C058 C -0.21314(16) -0.4049(5) 0.41735(19) 0.092(2) Uani 1 1 d G U . . .
H058 H -0.235484 -0.439143 0.400258 0.110 Uiso 1 1 calc R U . . .
C052 C -0.18319(19) -0.4580(4) 0.4450(2) 0.090(2) Uani 1 1 d G U . . .
H052 H -0.185072 -0.528431 0.446807 0.108 Uiso 1 1 calc R U . . .
C018 C -0.15050(16) -0.4079(5) 0.47002(18) 0.0823(19) Uani 1 1 d G U . . .
C009 C -0.2274(2) -0.1586(5) -0.01287(15) 0.093(2) Uani 1 1 d G U . . .
C067 C -0.2011(2) -0.0814(5) 0.00378(19) 0.100(2) Uani 1 1 d G U . . .
H067 H -0.182100 -0.047818 -0.017908 0.120 Uiso 1 1 calc R U . . .
C059 C -0.2027(2) -0.0534(4) 0.0521(2) 0.097(2) Uani 1 1 d G U . . .
H059 H -0.184792 -0.000665 0.063514 0.117 Uiso 1 1 calc R U . . .
C044 C -0.2306(2) -0.1025(5) 0.08387(15) 0.096(2) Uani 1 1 d G U . . .
C037 C -0.25685(19) -0.1797(5) 0.06723(18) 0.092(2) Uani 1 1 d G U . . .
C034 C -0.25525(19) -0.2077(4) 0.0189(2) 0.093(2) Uani 1 1 d G U . . .
H034 H -0.273197 -0.260437 0.007489 0.112 Uiso 1 1 calc DR U . . .
O3 O -0.1691(2) -0.0922(5) 0.4790(2) 0.105(2) Uani 1 1 d . U . . .
C012 C -0.02428(11) -0.4897(4) 0.50991(18) 0.0745(19) Uani 1 1 d G U . . .
C014 C -0.03912(15) -0.3919(4) 0.50934(18) 0.0741(19) Uani 1 1 d G U . . .
H014 H -0.019541 -0.338962 0.516278 0.089 Uiso 1 1 calc R U . . .
C007 C -0.08259(16) -0.3717(3) 0.49861(19) 0.0754(18) Uani 1 1 d G U . . .
C027 C -0.11123(12) -0.4492(4) 0.48846(18) 0.0764(18) Uani 1 1 d G U . . .
C016 C -0.09640(14) -0.5470(4) 0.48903(18) 0.077(2) Uani 1 1 d G U . . .
H016 H -0.115973 -0.599973 0.482090 0.093 Uiso 1 1 calc R U . . .
C041 C -0.05292(16) -0.5672(3) 0.49975(19) 0.077(2) Uani 1 1 d G U . . .
H041 H -0.042780 -0.634048 0.500142 0.092 Uiso 1 1 calc R U . . .
C013 C -0.09066(16) -0.3267(4) -0.2185(2) 0.0778(18) Uani 1 1 d G U . . .
C035 C -0.12671(19) -0.2895(3) -0.1939(2) 0.0878(19) Uani 1 1 d G U . . .
C021 C -0.16084(15) -0.3527(4) -0.1813(2) 0.087(2) Uani 1 1 d G U . . .
C054 C -0.15893(16) -0.4530(4) -0.1934(2) 0.082(2) Uani 1 1 d G U . . .
H054 H -0.182255 -0.496125 -0.184789 0.099 Uiso 1 1 calc R U . . .
C036 C -0.12288(18) -0.4901(3) -0.2181(2) 0.081(2) Uani 1 1 d G U . . .
H036 H -0.121572 -0.558659 -0.226362 0.097 Uiso 1 1 calc R U . . .
C020 C -0.08875(15) -0.4270(4) -0.23066(19) 0.0783(18) Uani 1 1 d G U . . .
C017 C -0.0617(3) -0.2587(7) -0.2429(3) 0.0788(19) Uani 1 1 d . U . . .
N3 N -0.2009(3) -0.0918(7) 0.4041(3) 0.1022(19) Uani 1 1 d . U . . .
C022 C -0.0103(3) -0.3983(6) -0.2452(3) 0.0756(18) Uani 1 1 d . U . . .
C023 C -0.2175(3) -0.1530(9) 0.3655(3) 0.098(2) Uani 1 1 d . U . . .
C024 C 0.0325(3) -0.4300(6) -0.2413(3) 0.0705(19) Uani 1 1 d . U . . .
H024 H 0.055417 -0.382251 -0.240583 0.085 Uiso 1 1 calc R U . . .
C025 C -0.1822(3) -0.1461(9) 0.4424(3) 0.097(2) Uani 1 1 d . U . . .
C028 C -0.0426(3) -0.4700(6) -0.2383(3) 0.0719(18) Uani 1 1 d . U . . .
O2 O -0.3420(2) -0.2623(8) 0.1996(2) 0.133(3) Uani 1 1 d . U . . .
N2 N -0.3040(2) -0.2724(7) 0.2698(3) 0.1004(19) Uani 1 1 d . U . . .
C032 C -0.1061(3) -0.2754(7) 0.4947(3) 0.086(2) Uani 1 1 d D U . . .
C038 C -0.1120(3) -0.2234(7) 0.5452(3) 0.099(2) Uani 1 1 d D U . . .
H03A H -0.083020 -0.207795 0.559177 0.118 Uiso 1 1 calc R U . . .
H03B H -0.128236 -0.160238 0.541096 0.118 Uiso 1 1 calc R U . . .
C039 C -0.0794(3) -0.2025(8) 0.4642(3) 0.099(2) Uani 1 1 d D U . . .
H03C H -0.095246 -0.138277 0.463456 0.118 Uiso 1 1 calc R U . . .
H03D H -0.051269 -0.190740 0.480940 0.118 Uiso 1 1 calc R U . . .
C040 C -0.2679(3) -0.1632(9) 0.1499(3) 0.096(2) Uani 1 1 d . U . . .
C042 C -0.2480(3) -0.1538(9) 0.2849(3) 0.098(2) Uani 1 1 d . U . . .
C043 C -0.2308(3) -0.2505(9) 0.3739(3) 0.097(2) Uani 1 1 d . U . . .
C045 C -0.2578(3) -0.2952(9) 0.3390(3) 0.097(2) Uani 1 1 d . U . . .
H045 H -0.267220 -0.361882 0.343830 0.116 Uiso 1 1 calc R U . . .
C046 C -0.1345(3) -0.1886(7) -0.1693(3) 0.095(2) Uani 1 1 d D U . . .
C047 C -0.2486(3) -0.1295(9) 0.2339(3) 0.098(2) Uani 1 1 d . U . . .
C048 C -0.2739(3) -0.1837(9) 0.2034(3) 0.102(2) Uani 1 1 d . U . . .
C049 C -0.3086(3) -0.2520(9) 0.2218(3) 0.099(2) Uani 1 1 d . U . . .
C051 C -0.2238(3) -0.1089(9) 0.3204(3) 0.104(2) Uani 1 1 d . U . . .
H051 H -0.210824 -0.045927 0.314052 0.124 Uiso 1 1 calc R U . . .
C053 C -0.0134(3) -0.2668(6) -0.3438(3) 0.088(2) Uani 1 1 d D U . . .
H05A H -0.039002 -0.222498 -0.347533 0.106 Uiso 1 1 calc R U . . .
H05B H 0.009115 -0.243538 -0.366873 0.106 Uiso 1 1 calc R U . . .
C055 C 0.0070(3) -0.4467(6) -0.3628(3) 0.090(3) Uani 1 1 d D U . . .
H05C H 0.027638 -0.437559 -0.335589 0.108 Uiso 1 1 calc R U . . .
H05D H 0.023539 -0.434777 -0.392975 0.108 Uiso 1 1 calc R U . . .
C057 C -0.2398(3) -0.0988(9) 0.1367(3) 0.096(2) Uani 1 1 d . U . . .
C060 C -0.3636(3) -0.1608(10) 0.3275(3) 0.123(3) Uani 1 1 d D U . . .
H06A H -0.340635 -0.130564 0.307010 0.148 Uiso 1 1 calc R U . . .
H06B H -0.388852 -0.114840 0.326065 0.148 Uiso 1 1 calc R U . . .
C061 C -0.0956(3) -0.1576(8) -0.1387(4) 0.106(3) Uani 1 1 d D U . . .
H06C H -0.105140 -0.102283 -0.117532 0.127 Uiso 1 1 calc R U . . .
H06D H -0.073043 -0.130389 -0.160761 0.127 Uiso 1 1 calc R U . . .
C062 C -0.2868(3) -0.2346(8) 0.1058(4) 0.112(2) Uani 1 1 d D U . . .
C063 C -0.1373(3) -0.2927(8) 0.5795(3) 0.106(3) Uani 1 1 d D U . . .
H06E H -0.165607 -0.309566 0.564300 0.127 Uiso 1 1 calc R U . . .
H06F H -0.120545 -0.355397 0.583065 0.127 Uiso 1 1 calc R U . . .
C064 C -0.2173(3) 0.0018(10) 0.4109(3) 0.113(3) Uani 1 1 d D U . . .
H06G H -0.227508 0.028411 0.379453 0.136 Uiso 1 1 calc R U . . .
H06H H -0.193695 0.045758 0.422799 0.136 Uiso 1 1 calc R U . . .
C065 C -0.0269(3) -0.3679(6) -0.3589(3) 0.095(3) Uani 1 1 d D U . . .
H06I H -0.041265 -0.362019 -0.390853 0.114 Uiso 1 1 calc R U . . .
H06J H -0.049314 -0.391371 -0.335771 0.114 Uiso 1 1 calc R U . . .
C066 C -0.0736(3) -0.2356(9) -0.1068(4) 0.118(3) Uani 1 1 d D U . . .
H06K H -0.059658 -0.286032 -0.127790 0.141 Uiso 1 1 calc R U . . .
H06L H -0.096394 -0.269730 -0.087473 0.141 Uiso 1 1 calc R U . . .
C068 C -0.0695(3) -0.2327(9) 0.4123(3) 0.113(3) Uani 1 1 d D U . . .
H06M H -0.097014 -0.223723 0.393964 0.136 Uiso 1 1 calc R U . . .
H06N H -0.063654 -0.305141 0.412941 0.136 Uiso 1 1 calc R U . . .
C070 C -0.2229(3) -0.0567(9) 0.2184(3) 0.099(2) Uani 1 1 d . U . . .
H070 H -0.207058 -0.016921 0.240674 0.118 Uiso 1 1 calc R U . . .
C071 C -0.3427(3) -0.3254(8) 0.2907(4) 0.107(3) Uani 1 1 d D U . . .
H07B H -0.353480 -0.375701 0.267399 0.128 Uiso 1 1 calc R U . . .
H07A H -0.334110 -0.360062 0.320796 0.128 Uiso 1 1 calc R U . . .
C072 C -0.1461(4) -0.2502(9) 0.6299(3) 0.117(3) Uani 1 1 d D U . . .
H07C H -0.119131 -0.216849 0.641338 0.141 Uiso 1 1 calc R U . . .
H07D H -0.168989 -0.198581 0.627031 0.141 Uiso 1 1 calc R U . . .
C073 C -0.3355(3) -0.2397(9) 0.0923(4) 0.131(3) Uani 1 1 d D U . . .
H07F H -0.338898 -0.265050 0.058871 0.157 Uiso 1 1 calc R U . . .
H07E H -0.351121 -0.285127 0.114534 0.157 Uiso 1 1 calc R U . . .
C074 C -0.1956(4) -0.1335(10) -0.2276(4) 0.138(4) Uani 1 1 d D U . . .
H07G H -0.189682 -0.193562 -0.247287 0.166 Uiso 1 1 calc R U . . .
H07H H -0.218037 -0.151715 -0.203399 0.166 Uiso 1 1 calc R U . . .
C076 C -0.2196(3) -0.0394(9) 0.1681(3) 0.102(2) Uani 1 1 d . U . . .
H076 H -0.202812 0.015137 0.156643 0.122 Uiso 1 1 calc R U . . .
C077 C -0.2786(4) -0.3452(8) 0.1116(4) 0.136(3) Uani 1 1 d D U . . .
H07I H -0.285315 -0.378596 0.080605 0.164 Uiso 1 1 calc R U . . .
H07J H -0.299078 -0.371496 0.136220 0.164 Uiso 1 1 calc R U . . .
C078 C -0.3207(4) -0.0663(10) 0.3953(4) 0.133(4) Uani 1 1 d D U . . .
H07K H -0.304088 -0.041355 0.367091 0.160 Uiso 1 1 calc R U . . .
H07L H -0.341925 -0.013624 0.403916 0.160 Uiso 1 1 calc R U . . .
C079 C -0.0331(4) -0.1859(11) 0.3813(5) 0.149(4) Uani 1 1 d D U . . .
H07M H -0.011816 -0.153159 0.403062 0.179 Uiso 1 1 calc R U . . .
H07N H -0.046155 -0.133756 0.360559 0.179 Uiso 1 1 calc R U . . .
C081 C -0.3778(3) -0.2516(8) 0.3012(4) 0.117(3) Uani 1 1 d D U . . .
H08A H -0.391192 -0.230977 0.270151 0.140 Uiso 1 1 calc R U . . .
H08B H -0.400774 -0.285010 0.320468 0.140 Uiso 1 1 calc R U . . .
C082 C -0.2318(4) -0.3730(8) 0.1267(5) 0.146(4) Uani 1 1 d D U . . .
H08C H -0.209451 -0.339987 0.106292 0.175 Uiso 1 1 calc R U . . .
H08D H -0.226003 -0.358813 0.161232 0.175 Uiso 1 1 calc R U . . .
C083 C -0.1533(3) -0.1063(8) -0.2003(4) 0.113(3) Uani 1 1 d D U . . .
H08E H -0.130959 -0.085937 -0.224177 0.135 Uiso 1 1 calc R U . . .
H08F H -0.159326 -0.048195 -0.179303 0.135 Uiso 1 1 calc R U . . .
C084 C -0.3541(4) -0.1351(10) 0.0962(5) 0.138(3) Uani 1 1 d D U . . .
H08G H -0.336334 -0.088824 0.076448 0.165 Uiso 1 1 calc R U . . .
H08H H -0.352836 -0.112561 0.130248 0.165 Uiso 1 1 calc R U . . .
C085 C -0.1604(4) -0.3247(9) 0.6687(4) 0.126(4) Uani 1 1 d D U . . .
H08I H -0.191296 -0.341330 0.664024 0.189 Uiso 1 1 calc R U . . .
H08J H -0.156391 -0.295100 0.700808 0.189 Uiso 1 1 calc R U . . .
H08K H -0.142719 -0.385226 0.666126 0.189 Uiso 1 1 calc R U . . .
C088 C -0.0392(4) -0.1934(11) -0.0724(5) 0.137(4) Uani 1 1 d D U . . .
H08L H -0.015225 -0.165128 -0.092094 0.165 Uiso 1 1 calc R U . . .
H08M H -0.052617 -0.137719 -0.054193 0.165 Uiso 1 1 calc R U . . .
C089 C -0.2894(4) -0.0721(10) 0.4358(4) 0.131(3) Uani 1 1 d D U . . .
H08N H -0.273983 -0.136502 0.432075 0.158 Uiso 1 1 calc R U . . .
H08O H -0.307183 -0.077826 0.465555 0.158 Uiso 1 1 calc R U . . .
C092 C -0.2548(3) 0.0033(10) 0.4465(4) 0.125(3) Uani 1 1 d D U . . .
H09A H -0.243165 -0.008936 0.479427 0.150 Uiso 1 1 calc R U . . .
H09B H -0.268180 0.070415 0.446394 0.150 Uiso 1 1 calc R U . . .
C095 C -0.3469(4) -0.1530(11) 0.3778(4) 0.139(4) Uani 1 1 d D U . . .
H09C H -0.328970 -0.213174 0.383565 0.166 Uiso 1 1 calc R U . . .
H09D H -0.372618 -0.158257 0.399334 0.166 Uiso 1 1 calc R U . . .
C110 C -0.0193(4) -0.2655(11) -0.0359(6) 0.156(5) Uani 1 1 d D U . . .
H11A H 0.011190 -0.278964 -0.044741 0.234 Uiso 1 1 calc R U . . .
H11B H -0.035836 -0.327956 -0.036126 0.234 Uiso 1 1 calc R U . . .
H11C H -0.020339 -0.236081 -0.003531 0.234 Uiso 1 1 calc R U . . .
C58 C -0.4018(4) -0.1329(12) 0.0785(5) 0.154(4) Uani 1 1 d D U . . .
H58A H -0.402883 -0.142929 0.043045 0.185 Uiso 1 1 calc R U . . .
H58B H -0.418755 -0.186668 0.094191 0.185 Uiso 1 1 calc R U . . .
C9 C -0.2149(5) -0.0546(11) -0.2607(5) 0.163(5) Uani 1 1 d D U . . .
H9A H -0.192823 -0.036718 -0.285340 0.196 Uiso 1 1 calc R U . . .
H9B H -0.220943 0.005748 -0.241271 0.196 Uiso 1 1 calc R U . . .
C17 C -0.2573(5) -0.0855(14) -0.2868(6) 0.185(6) Uani 1 1 d D U . . .
H17A H -0.256802 -0.060292 -0.320055 0.277 Uiso 1 1 calc R U . . .
H17B H -0.282523 -0.057538 -0.269673 0.277 Uiso 1 1 calc R U . . .
H17C H -0.259550 -0.158227 -0.287257 0.277 Uiso 1 1 calc R U . . .
C18 C -0.4209(5) -0.0318(11) 0.0916(6) 0.163(5) Uani 1 1 d D U . . .
H18A H -0.419175 0.012583 0.063590 0.245 Uiso 1 1 calc R U . . .
H18B H -0.404340 -0.003113 0.118569 0.245 Uiso 1 1 calc R U . . .
H18C H -0.451542 -0.039913 0.101221 0.245 Uiso 1 1 calc R U . . .
C28 C -0.1910(5) -0.5190(11) 0.1364(6) 0.195(6) Uani 1 1 d D U . . .
H28A H -0.178948 -0.569722 0.114671 0.293 Uiso 1 1 calc R U . . .
H28B H -0.195241 -0.547835 0.168636 0.293 Uiso 1 1 calc R U . . .
H28C H -0.170623 -0.462911 0.138562 0.293 Uiso 1 1 calc R U . . .
C50 C -0.2351(4) -0.4824(8) 0.1166(5) 0.154(4) Uani 1 1 d D U . . .
H50A H -0.237986 -0.495978 0.081527 0.185 Uiso 1 1 calc R U . . .
H50B H -0.259965 -0.512991 0.134026 0.185 Uiso 1 1 calc R U . . .
C78 C -0.0080(6) -0.2617(14) 0.3483(7) 0.211(7) Uani 1 1 d D U . . .
H78A H -0.024282 -0.271378 0.318136 0.317 Uiso 1 1 calc R U . . .
H78B H -0.005316 -0.325568 0.365213 0.317 Uiso 1 1 calc R U . . .
H78C H 0.021122 -0.235670 0.341021 0.317 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 C003 1.453(10) . ?
N1 C017 1.431(11) . ?
N1 C022 1.378(10) . ?
O1 C017 1.282(10) . ?
C003 H00A 0.9900 . ?
C003 H00B 0.9900 . ?
C003 C053 1.505(8) . ?
C004 C075 1.3900 . ?
C004 C033 1.3900 . ?
C004 C009 1.540(5) . ?
C075 H075 0.9500 . ?
C075 C069 1.3900 . ?
C069 H069 0.9500 . ?
C069 C010 1.3900 . ?
C010 C015 1.3900 . ?
C010 C021 1.453(6) . ?
C015 C033 1.3900 . ?
C015 C046 1.560(9) . ?
C033 H033 0.9500 . ?
C005 N2 1.284(12) . ?
C005 C042 1.425(15) . ?
C005 C045 1.459(13) . ?
C008 C030 1.3900 . ?
C008 C018 1.3900 . ?
C008 C032 1.534(9) . ?
C030 C050 1.3900 . ?
C030 C025 1.428(12) . ?
C050 C058 1.3900 . ?
C050 C043 1.463(10) . ?
C058 H058 0.9500 . ?
C058 C052 1.3900 . ?
C052 H052 0.9500 . ?
C052 C018 1.3900 . ?
C018 C027 1.418(5) . ?
C009 C067 1.3900 . ?
C009 C034 1.3900 . ?
C067 H067 0.9500 . ?
C067 C059 1.3900 . ?
C059 H059 0.9500 . ?
C059 C044 1.3900 . ?
C044 C037 1.3900 . ?
C044 C057 1.489(10) . ?
C037 C034 1.3900 . ?
C037 C062 1.588(12) . ?
C034 H034 0.9500 . ?
O3 C025 1.307(11) . ?
C012 C012 1.511(7) 2_545 ?
C012 C014 1.3900 . ?
C012 C041 1.3900 . ?
C014 H014 0.9500 . ?
C014 C007 1.3900 . ?
C007 C027 1.3900 . ?
C007 C032 1.484(10) . ?
C027 C016 1.3900 . ?
C016 H016 0.9500 . ?
C016 C041 1.3900 . ?
C041 H041 0.9500 . ?
C013 C035 1.3900 . ?
C013 C020 1.3900 . ?
C013 C017 1.441(9) . ?
C035 C021 1.3900 . ?
C035 C046 1.535(10) . ?
C021 C054 1.3900 . ?
C054 H054 0.9500 . ?
C054 C036 1.3900 . ?
C036 H036 0.9500 . ?
C036 C020 1.3900 . ?
C020 C028 1.541(10) . ?
N3 C023 1.438(13) . ?
N3 C025 1.409(11) . ?
N3 C064 1.367(13) . ?
C022 C024 1.382(12) . ?
C022 C028 1.394(11) . ?
C023 C043 1.391(15) . ?
C023 C051 1.395(13) . ?
C024 H024 0.9500 . ?
C024 C028 1.381(11) 2_545 ?
O2 C049 1.201(11) . ?
N2 C049 1.362(12) . ?
N2 C071 1.495(13) . ?
C032 C038 1.571(10) . ?
C032 C039 1.529(10) . ?
C038 H03A 0.9900 . ?
C038 H03B 0.9900 . ?
C038 C063 1.538(10) . ?
C039 H03C 0.9900 . ?
C039 H03D 0.9900 . ?
C039 C068 1.523(10) . ?
C040 C048 1.514(13) . ?
C040 C057 1.274(14) . ?
C040 C062 1.656(14) . ?
C042 C047 1.449(13) . ?
C042 C051 1.369(14) . ?
C043 C045 1.405(14) . ?
C045 H045 0.9500 . ?
C046 C061 1.520(10) . ?
C046 C083 1.511(10) . ?
C047 C048 1.358(14) . ?
C047 C070 1.324(14) . ?
C048 C049 1.492(15) . ?
C051 H051 0.9500 . ?
C053 H05A 0.9900 . ?
C053 H05B 0.9900 . ?
C053 C065 1.480(8) . ?
C055 C055 1.494(18) 2_545 ?
C055 H05C 0.9900 . ?
C055 H05D 0.9900 . ?
C055 C065 1.485(8) . ?
C057 C076 1.332(14) . ?
C060 H06A 0.9900 . ?
C060 H06B 0.9900 . ?
C060 C081 1.487(9) . ?
C060 C095 1.483(9) . ?
C061 H06C 0.9900 . ?
C061 H06D 0.9900 . ?
C061 C066 1.526(10) . ?
C062 C073 1.538(10) . ?
C062 C077 1.516(10) . ?
C063 H06E 0.9900 . ?
C063 H06F 0.9900 . ?
C063 C072 1.531(10) . ?
C064 H06G 0.9900 . ?
C064 H06H 0.9900 . ?
C064 C092 1.513(9) . ?
C065 H06I 0.9900 . ?
C065 H06J 0.9900 . ?
C066 H06K 0.9900 . ?
C066 H06L 0.9900 . ?
C066 C088 1.529(11) . ?
C068 H06M 0.9900 . ?
C068 H06N 0.9900 . ?
C068 C079 1.539(11) . ?
C070 H070 0.9500 . ?
C070 C076 1.412(13) . ?
C071 H07B 0.9900 . ?
C071 H07A 0.9900 . ?
C071 C081 1.491(8) . ?
C072 H07C 0.9900 . ?
C072 H07D 0.9900 . ?
C072 C085 1.530(10) . ?
C073 H07F 0.9900 . ?
C073 H07E 0.9900 . ?
C073 C084 1.521(11) . ?
C074 H07G 0.9900 . ?
C074 H07H 0.9900 . ?
C074 C083 1.543(11) . ?
C074 C9 1.520(11) . ?
C076 H076 0.9500 . ?
C077 H07I 0.9900 . ?
C077 H07J 0.9900 . ?
C077 C082 1.538(10) . ?
C078 H07K 0.9900 . ?
C078 H07L 0.9900 . ?
C078 C089 1.475(9) . ?
C078 C095 1.496(9) . ?
C079 H07M 0.9900 . ?
C079 H07N 0.9900 . ?
C079 C78 1.568(12) . ?
C081 H08A 0.9900 . ?
C081 H08B 0.9900 . ?
C082 H08C 0.9900 . ?
C082 H08D 0.9900 . ?
C082 C50 1.501(11) . ?
C083 H08E 0.9900 . ?
C083 H08F 0.9900 . ?
C084 H08G 0.9900 . ?
C084 H08H 0.9900 . ?
C084 C58 1.538(11) . ?
C085 H08I 0.9800 . ?
C085 H08J 0.9800 . ?
C085 H08K 0.9800 . ?
C088 H08L 0.9900 . ?
C088 H08M 0.9900 . ?
C088 C110 1.526(11) . ?
C089 H08N 0.9900 . ?
C089 H08O 0.9900 . ?
C089 C092 1.496(9) . ?
C092 H09A 0.9900 . ?
C092 H09B 0.9900 . ?
C095 H09C 0.9900 . ?
C095 H09D 0.9900 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C18 1.523(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C17 1.541(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C50 1.538(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 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
C017 N1 C003 117.0(7) . . ?
C022 N1 C003 117.6(7) . . ?
C022 N1 C017 121.3(7) . . ?
N1 C003 H00A 108.4 . . ?
N1 C003 H00B 108.4 . . ?
N1 C003 C053 115.4(7) . . ?
H00A C003 H00B 107.5 . . ?
C053 C003 H00A 108.4 . . ?
C053 C003 H00B 108.4 . . ?
C075 C004 C033 120.0 . . ?
C075 C004 C009 120.4(4) . . ?
C033 C004 C009 118.7(4) . . ?
C004 C075 H075 120.0 . . ?
C004 C075 C069 120.0 . . ?
C069 C075 H075 120.0 . . ?
C075 C069 H069 120.0 . . ?
C010 C069 C075 120.0 . . ?
C010 C069 H069 120.0 . . ?
C069 C010 C015 120.0 . . ?
C069 C010 C021 130.9(4) . . ?
C015 C010 C021 108.2(4) . . ?
C010 C015 C046 109.4(5) . . ?
C033 C015 C010 120.0 . . ?
C033 C015 C046 130.6(5) . . ?
C004 C033 H033 120.0 . . ?
C015 C033 C004 120.0 . . ?
C015 C033 H033 120.0 . . ?
N2 C005 C042 122.7(9) . . ?
N2 C005 C045 121.9(12) . . ?
C042 C005 C045 115.4(10) . . ?
C030 C008 C018 120.0 . . ?
C030 C008 C032 133.4(5) . . ?
C018 C008 C032 106.3(5) . . ?
C008 C030 C050 120.0 . . ?
C008 C030 C025 123.0(5) . . ?
C050 C030 C025 115.9(5) . . ?
C030 C050 C043 117.6(6) . . ?
C058 C050 C030 120.0 . . ?
C058 C050 C043 119.0(6) . . ?
C050 C058 H058 120.0 . . ?
C052 C058 C050 120.0 . . ?
C052 C058 H058 120.0 . . ?
C058 C052 H052 120.0 . . ?
C058 C052 C018 120.0 . . ?
C018 C052 H052 120.0 . . ?
C008 C018 C027 111.0(5) . . ?
C052 C018 C008 120.0 . . ?
C052 C018 C027 126.8(5) . . ?
C067 C009 C004 119.7(4) . . ?
C067 C009 C034 120.0 . . ?
C034 C009 C004 118.3(4) . . ?
C009 C067 H067 120.0 . . ?
C009 C067 C059 120.0 . . ?
C059 C067 H067 120.0 . . ?
C067 C059 H059 120.0 . . ?
C044 C059 C067 120.0 . . ?
C044 C059 H059 120.0 . . ?
C059 C044 C037 120.0 . . ?
C059 C044 C057 136.0(6) . . ?
C037 C044 C057 103.9(6) . . ?
C044 C037 C062 117.2(5) . . ?
C034 C037 C044 120.0 . . ?
C034 C037 C062 122.7(5) . . ?
C009 C034 H034 120.0 . . ?
C037 C034 C009 120.0 . . ?
C037 C034 H034 120.0 . . ?
C014 C012 C012 119.6(5) . 2_545 ?
C014 C012 C041 120.0 . . ?
C041 C012 C012 118.9(5) . 2_545 ?
C012 C014 H014 120.0 . . ?
C007 C014 C012 120.0 . . ?
C007 C014 H014 120.0 . . ?
C014 C007 C027 120.0 . . ?
C014 C007 C032 130.5(5) . . ?
C027 C007 C032 109.5(5) . . ?
C007 C027 C018 108.3(4) . . ?
C016 C027 C018 130.6(4) . . ?
C016 C027 C007 120.0 . . ?
C027 C016 H016 120.0 . . ?
C027 C016 C041 120.0 . . ?
C041 C016 H016 120.0 . . ?
C012 C041 H041 120.0 . . ?
C016 C041 C012 120.0 . . ?
C016 C041 H041 120.0 . . ?
C035 C013 C020 120.0 . . ?
C035 C013 C017 119.4(5) . . ?
C020 C013 C017 118.4(5) . . ?
C013 C035 C021 120.0 . . ?
C013 C035 C046 131.1(5) . . ?
C021 C035 C046 108.2(5) . . ?
C035 C021 C010 111.1(4) . . ?
C054 C021 C010 125.6(4) . . ?
C054 C021 C035 120.0 . . ?
C021 C054 H054 120.0 . . ?
C021 C054 C036 120.0 . . ?
C036 C054 H054 120.0 . . ?
C054 C036 H036 120.0 . . ?
C020 C036 C054 120.0 . . ?
C020 C036 H036 120.0 . . ?
C013 C020 C028 115.8(4) . . ?
C036 C020 C013 120.0 . . ?
C036 C020 C028 119.6(4) . . ?
N1 C017 C013 114.2(7) . . ?
O1 C017 N1 120.0(7) . . ?
O1 C017 C013 125.5(8) . . ?
C025 N3 C023 113.9(9) . . ?
C064 N3 C023 119.9(8) . . ?
C064 N3 C025 121.5(8) . . ?
N1 C022 C024 121.1(7) . . ?
N1 C022 C028 122.3(8) . . ?
C024 C022 C028 116.6(8) . . ?
C043 C023 N3 121.2(9) . . ?
C043 C023 C051 120.6(10) . . ?
C051 C023 N3 117.9(11) . . ?
C022 C024 H024 119.5 . . ?
C028 C024 C022 121.1(7) 2_545 . ?
C028 C024 H024 119.5 2_545 . ?
O3 C025 C030 124.1(8) . . ?
O3 C025 N3 114.8(10) . . ?
N3 C025 C030 121.0(9) . . ?
C022 C028 C020 114.2(7) . . ?
C024 C028 C020 125.3(7) 2_545 . ?
C024 C028 C022 120.4(8) 2_545 . ?
C005 N2 C049 123.9(10) . . ?
C005 N2 C071 122.9(8) . . ?
C049 N2 C071 113.0(8) . . ?
C008 C032 C038 117.1(7) . . ?
C007 C032 C008 102.3(6) . . ?
C007 C032 C038 112.3(7) . . ?
C007 C032 C039 109.9(7) . . ?
C039 C032 C008 109.7(6) . . ?
C039 C032 C038 105.5(7) . . ?
C032 C038 H03A 109.7 . . ?
C032 C038 H03B 109.7 . . ?
H03A C038 H03B 108.2 . . ?
C063 C038 C032 109.6(7) . . ?
C063 C038 H03A 109.7 . . ?
C063 C038 H03B 109.7 . . ?
C032 C039 H03C 108.0 . . ?
C032 C039 H03D 108.0 . . ?
H03C C039 H03D 107.3 . . ?
C068 C039 C032 117.1(8) . . ?
C068 C039 H03C 108.0 . . ?
C068 C039 H03D 108.0 . . ?
C048 C040 C062 124.8(10) . . ?
C057 C040 C048 119.0(10) . . ?
C057 C040 C062 114.7(9) . . ?
C005 C042 C047 112.7(10) . . ?
C051 C042 C005 119.6(10) . . ?
C051 C042 C047 127.2(12) . . ?
C023 C043 C050 116.6(9) . . ?
C023 C043 C045 117.5(9) . . ?
C045 C043 C050 125.3(10) . . ?
C005 C045 H045 119.1 . . ?
C043 C045 C005 121.8(11) . . ?
C043 C045 H045 119.1 . . ?
C035 C046 C015 101.0(6) . . ?
C061 C046 C015 104.5(7) . . ?
C061 C046 C035 111.5(8) . . ?
C083 C046 C015 106.3(7) . . ?
C083 C046 C035 117.1(8) . . ?
C083 C046 C061 114.4(8) . . ?
C048 C047 C042 119.4(11) . . ?
C070 C047 C042 118.3(11) . . ?
C070 C047 C048 122.2(10) . . ?
C047 C048 C040 116.0(11) . . ?
C047 C048 C049 121.6(9) . . ?
C049 C048 C040 122.1(10) . . ?
O2 C049 N2 124.2(10) . . ?
O2 C049 C048 120.1(9) . . ?
N2 C049 C048 112.6(9) . . ?
C023 C051 H051 119.1 . . ?
C042 C051 C023 121.8(12) . . ?
C042 C051 H051 119.1 . . ?
C003 C053 H05A 107.6 . . ?
C003 C053 H05B 107.6 . . ?
H05A C053 H05B 107.0 . . ?
C065 C053 C003 119.0(7) . . ?
C065 C053 H05A 107.6 . . ?
C065 C053 H05B 107.6 . . ?
C055 C055 H05C 107.6 2_545 . ?
C055 C055 H05D 107.6 2_545 . ?
H05C C055 H05D 107.0 . . ?
C065 C055 C055 119.0(10) . 2_545 ?
C065 C055 H05C 107.6 . . ?
C065 C055 H05D 107.6 . . ?
C040 C057 C044 112.8(9) . . ?
C040 C057 C076 122.2(10) . . ?
C076 C057 C044 124.9(10) . . ?
H06A C060 H06B 106.0 . . ?
C081 C060 H06A 105.3 . . ?
C081 C060 H06B 105.3 . . ?
C095 C060 H06A 105.3 . . ?
C095 C060 H06B 105.3 . . ?
C095 C060 C081 128.1(11) . . ?
C046 C061 H06C 107.7 . . ?
C046 C061 H06D 107.7 . . ?
C046 C061 C066 118.6(9) . . ?
H06C C061 H06D 107.1 . . ?
C066 C061 H06C 107.7 . . ?
C066 C061 H06D 107.7 . . ?
C037 C062 C040 91.4(7) . . ?
C073 C062 C037 114.6(8) . . ?
C073 C062 C040 122.9(9) . . ?
C077 C062 C037 115.5(9) . . ?
C077 C062 C040 115.6(8) . . ?
C077 C062 C073 98.2(8) . . ?
C038 C063 H06E 108.5 . . ?
C038 C063 H06F 108.5 . . ?
H06E C063 H06F 107.5 . . ?
C072 C063 C038 115.1(8) . . ?
C072 C063 H06E 108.5 . . ?
C072 C063 H06F 108.5 . . ?
N3 C064 H06G 109.1 . . ?
N3 C064 H06H 109.1 . . ?
N3 C064 C092 112.4(10) . . ?
H06G C064 H06H 107.9 . . ?
C092 C064 H06G 109.1 . . ?
C092 C064 H06H 109.1 . . ?
C053 C065 C055 118.7(8) . . ?
C053 C065 H06I 107.6 . . ?
C053 C065 H06J 107.6 . . ?
C055 C065 H06I 107.6 . . ?
C055 C065 H06J 107.6 . . ?
H06I C065 H06J 107.1 . . ?
C061 C066 H06K 108.7 . . ?
C061 C066 H06L 108.7 . . ?
C061 C066 C088 114.1(10) . . ?
H06K C066 H06L 107.6 . . ?
C088 C066 H06K 108.7 . . ?
C088 C066 H06L 108.7 . . ?
C039 C068 H06M 106.3 . . ?
C039 C068 H06N 106.3 . . ?
C039 C068 C079 124.1(10) . . ?
H06M C068 H06N 106.4 . . ?
C079 C068 H06M 106.3 . . ?
C079 C068 H06N 106.3 . . ?
C047 C070 H070 120.6 . . ?
C047 C070 C076 118.9(10) . . ?
C076 C070 H070 120.6 . . ?
N2 C071 H07B 109.8 . . ?
N2 C071 H07A 109.8 . . ?
H07B C071 H07A 108.3 . . ?
C081 C071 N2 109.2(9) . . ?
C081 C071 H07B 109.8 . . ?
C081 C071 H07A 109.8 . . ?
C063 C072 H07C 108.2 . . ?
C063 C072 H07D 108.2 . . ?
H07C C072 H07D 107.3 . . ?
C085 C072 C063 116.4(9) . . ?
C085 C072 H07C 108.2 . . ?
C085 C072 H07D 108.2 . . ?
C062 C073 H07F 110.2 . . ?
C062 C073 H07E 110.2 . . ?
H07F C073 H07E 108.5 . . ?
C084 C073 C062 107.8(9) . . ?
C084 C073 H07F 110.2 . . ?
C084 C073 H07E 110.2 . . ?
H07G C074 H07H 107.2 . . ?
C083 C074 H07G 108.0 . . ?
C083 C074 H07H 108.0 . . ?
C9 C074 H07G 108.0 . . ?
C9 C074 H07H 108.0 . . ?
C9 C074 C083 117.2(11) . . ?
C057 C076 C070 120.6(11) . . ?
C057 C076 H076 119.7 . . ?
C070 C076 H076 119.7 . . ?
C062 C077 H07I 108.5 . . ?
C062 C077 H07J 108.5 . . ?
C062 C077 C082 114.9(9) . . ?
H07I C077 H07J 107.5 . . ?
C082 C077 H07I 108.5 . . ?
C082 C077 H07J 108.5 . . ?
H07K C078 H07L 106.5 . . ?
C089 C078 H07K 106.4 . . ?
C089 C078 H07L 106.4 . . ?
C089 C078 C095 123.6(11) . . ?
C095 C078 H07K 106.4 . . ?
C095 C078 H07L 106.4 . . ?
C068 C079 H07M 108.7 . . ?
C068 C079 H07N 108.7 . . ?
C068 C079 C78 114.4(12) . . ?
H07M C079 H07N 107.6 . . ?
C78 C079 H07M 108.7 . . ?
C78 C079 H07N 108.7 . . ?
C060 C081 C071 115.5(9) . . ?
C060 C081 H08A 108.4 . . ?
C060 C081 H08B 108.4 . . ?
C071 C081 H08A 108.4 . . ?
C071 C081 H08B 108.4 . . ?
H08A C081 H08B 107.5 . . ?
C077 C082 H08C 112.3 . . ?
C077 C082 H08D 112.3 . . ?
H08C C082 H08D 109.9 . . ?
C50 C082 C077 97.1(8) . . ?
C50 C082 H08C 112.3 . . ?
C50 C082 H08D 112.3 . . ?
C046 C083 C074 115.1(9) . . ?
C046 C083 H08E 108.5 . . ?
C046 C083 H08F 108.5 . . ?
C074 C083 H08E 108.5 . . ?
C074 C083 H08F 108.5 . . ?
H08E C083 H08F 107.5 . . ?
C073 C084 H08G 109.5 . . ?
C073 C084 H08H 109.5 . . ?
C073 C084 C58 110.5(10) . . ?
H08G C084 H08H 108.1 . . ?
C58 C084 H08G 109.5 . . ?
C58 C084 H08H 109.5 . . ?
C072 C085 H08I 109.5 . . ?
C072 C085 H08J 109.5 . . ?
C072 C085 H08K 109.5 . . ?
H08I C085 H08J 109.5 . . ?
H08I C085 H08K 109.5 . . ?
H08J C085 H08K 109.5 . . ?
C066 C088 H08L 108.1 . . ?
C066 C088 H08M 108.1 . . ?
H08L C088 H08M 107.3 . . ?
C110 C088 C066 116.8(11) . . ?
C110 C088 H08L 108.1 . . ?
C110 C088 H08M 108.1 . . ?
C078 C089 H08N 106.1 . . ?
C078 C089 H08O 106.1 . . ?
C078 C089 C092 125.1(11) . . ?
H08N C089 H08O 106.3 . . ?
C092 C089 H08N 106.1 . . ?
C092 C089 H08O 106.1 . . ?
C064 C092 H09A 108.9 . . ?
C064 C092 H09B 108.9 . . ?
C089 C092 C064 113.4(10) . . ?
C089 C092 H09A 108.9 . . ?
C089 C092 H09B 108.9 . . ?
H09A C092 H09B 107.7 . . ?
C060 C095 C078 122.9(12) . . ?
C060 C095 H09C 106.6 . . ?
C060 C095 H09D 106.6 . . ?
C078 C095 H09C 106.6 . . ?
C078 C095 H09D 106.6 . . ?
H09C C095 H09D 106.6 . . ?
C088 C110 H11A 109.5 . . ?
C088 C110 H11B 109.5 . . ?
C088 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C084 C58 H58A 110.1 . . ?
C084 C58 H58B 110.1 . . ?
H58A C58 H58B 108.5 . . ?
C18 C58 C084 107.8(11) . . ?
C18 C58 H58A 110.1 . . ?
C18 C58 H58B 110.1 . . ?
C074 C9 H9A 108.5 . . ?
C074 C9 H9B 108.5 . . ?
C074 C9 C17 115.0(13) . . ?
H9A C9 H9B 107.5 . . ?
C17 C9 H9A 108.5 . . ?
C17 C9 H9B 108.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C58 C18 H18A 109.5 . . ?
C58 C18 H18B 109.5 . . ?
C58 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C50 C28 H28A 109.5 . . ?
C50 C28 H28B 109.5 . . ?
C50 C28 H28C 109.5 . . ?
C082 C50 C28 100.8(8) . . ?
C082 C50 H50A 111.6 . . ?
C082 C50 H50B 111.6 . . ?
C28 C50 H50A 111.6 . . ?
C28 C50 H50B 111.6 . . ?
H50A C50 H50B 109.4 . . ?
C079 C78 H78A 109.5 . . ?
C079 C78 H78B 109.5 . . ?
C079 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 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
N1 C003 C053 C065 -45.2(11) . . . . ?
N1 C022 C024 C028 -170.6(7) . . . 2_545 ?
N1 C022 C028 C020 -13.7(10) . . . . ?
N1 C022 C028 C024 162.7(8) . . . 2_545 ?
C003 N1 C017 O1 -16.1(11) . . . . ?
C003 N1 C017 C013 158.6(6) . . . . ?
C003 N1 C022 C024 45.8(11) . . . . ?
C003 N1 C022 C028 -134.8(8) . . . . ?
C003 C053 C065 C055 -65.1(11) . . . . ?
C004 C075 C069 C010 0.0 . . . . ?
C004 C009 C067 C059 -163.7(6) . . . . ?
C004 C009 C034 C037 163.9(6) . . . . ?
C075 C004 C033 C015 0.0 . . . . ?
C075 C004 C009 C067 160.8(4) . . . . ?
C075 C004 C009 C034 -3.2(7) . . . . ?
C075 C069 C010 C015 0.0 . . . . ?
C075 C069 C010 C021 167.9(8) . . . . ?
C069 C010 C015 C033 0.0 . . . . ?
C069 C010 C015 C046 177.6(7) . . . . ?
C069 C010 C021 C035 -166.7(5) . . . . ?
C069 C010 C021 C054 -7.4(9) . . . . ?
C010 C015 C033 C004 0.0 . . . . ?
C010 C015 C046 C035 -12.9(7) . . . . ?
C010 C015 C046 C061 -128.8(7) . . . . ?
C010 C015 C046 C083 109.8(7) . . . . ?
C010 C021 C054 C036 -157.5(6) . . . . ?
C015 C010 C021 C035 2.3(5) . . . . ?
C015 C010 C021 C054 161.5(4) . . . . ?
C015 C046 C061 C066 65.1(10) . . . . ?
C015 C046 C083 C074 -59.3(11) . . . . ?
C033 C004 C075 C069 0.0 . . . . ?
C033 C004 C009 C067 -8.7(7) . . . . ?
C033 C004 C009 C034 -172.7(4) . . . . ?
C033 C015 C046 C035 164.4(5) . . . . ?
C033 C015 C046 C061 48.5(10) . . . . ?
C033 C015 C046 C083 -72.9(9) . . . . ?
C005 N2 C049 O2 -164.5(12) . . . . ?
C005 N2 C049 C048 -4.7(14) . . . . ?
C005 N2 C071 C081 94.1(11) . . . . ?
C005 C042 C047 C048 6.4(13) . . . . ?
C005 C042 C047 C070 -171.3(9) . . . . ?
C005 C042 C051 C023 7.5(14) . . . . ?
C008 C030 C050 C058 0.0 . . . . ?
C008 C030 C050 C043 -158.9(6) . . . . ?
C008 C030 C025 O3 -20.6(12) . . . . ?
C008 C030 C025 N3 158.1(6) . . . . ?
C008 C018 C027 C007 0.8(4) . . . . ?
C008 C018 C027 C016 -166.7(4) . . . . ?
C008 C032 C038 C063 59.7(10) . . . . ?
C008 C032 C039 C068 -51.5(11) . . . . ?
C030 C008 C018 C052 0.0 . . . . ?
C030 C008 C018 C027 164.2(5) . . . . ?
C030 C008 C032 C007 -158.2(4) . . . . ?
C030 C008 C032 C038 78.5(8) . . . . ?
C030 C008 C032 C039 -41.6(9) . . . . ?
C030 C050 C058 C052 0.0 . . . . ?
C030 C050 C043 C023 -4.0(10) . . . . ?
C030 C050 C043 C045 167.0(7) . . . . ?
C050 C030 C025 O3 147.6(8) . . . . ?
C050 C030 C025 N3 -33.7(10) . . . . ?
C050 C058 C052 C018 0.0 . . . . ?
C050 C043 C045 C005 -171.1(8) . . . . ?
C058 C050 C043 C023 -163.1(6) . . . . ?
C058 C050 C043 C045 7.9(11) . . . . ?
C058 C052 C018 C008 0.0 . . . . ?
C058 C052 C018 C027 -161.4(5) . . . . ?
C052 C018 C027 C007 163.6(3) . . . . ?
C052 C018 C027 C016 -3.9(7) . . . . ?
C018 C008 C030 C050 0.0 . . . . ?
C018 C008 C030 C025 167.8(7) . . . . ?
C018 C008 C032 C007 15.4(6) . . . . ?
C018 C008 C032 C038 -107.8(7) . . . . ?
C018 C008 C032 C039 132.1(6) . . . . ?
C018 C027 C016 C041 166.2(5) . . . . ?
C009 C004 C075 C069 -169.3(7) . . . . ?
C009 C004 C033 C015 169.5(7) . . . . ?
C009 C067 C059 C044 0.0 . . . . ?
C067 C009 C034 C037 0.0 . . . . ?
C067 C059 C044 C037 0.0 . . . . ?
C067 C059 C044 C057 176.0(8) . . . . ?
C059 C044 C037 C034 0.0 . . . . ?
C059 C044 C037 C062 178.2(6) . . . . ?
C059 C044 C057 C040 -177.3(7) . . . . ?
C059 C044 C057 C076 -0.9(14) . . . . ?
C044 C037 C034 C009 0.0 . . . . ?
C044 C037 C062 C040 -0.8(7) . . . . ?
C044 C037 C062 C073 126.7(7) . . . . ?
C044 C037 C062 C077 -120.2(7) . . . . ?
C044 C057 C076 C070 -165.1(8) . . . . ?
C037 C044 C057 C040 -0.9(9) . . . . ?
C037 C044 C057 C076 175.6(9) . . . . ?
C037 C062 C073 C084 -70.3(11) . . . . ?
C037 C062 C077 C082 58.7(13) . . . . ?
C034 C009 C067 C059 0.0 . . . . ?
C034 C037 C062 C040 177.4(5) . . . . ?
C034 C037 C062 C073 -55.1(10) . . . . ?
C034 C037 C062 C077 58.0(9) . . . . ?
C012 C012 C014 C007 165.76(19) 2_545 . . . ?
C012 C012 C041 C016 -165.9(2) 2_545 . . . ?
C012 C014 C007 C027 0.0 . . . . ?
C012 C014 C007 C032 -178.7(6) . . . . ?
C014 C012 C041 C016 0.0 . . . . ?
C014 C007 C027 C018 -169.0(4) . . . . ?
C014 C007 C027 C016 0.0 . . . . ?
C014 C007 C032 C008 163.3(4) . . . . ?
C014 C007 C032 C038 -70.2(8) . . . . ?
C014 C007 C032 C039 46.9(8) . . . . ?
C007 C027 C016 C041 0.0 . . . . ?
C007 C032 C038 C063 -58.4(9) . . . . ?
C007 C032 C039 C068 60.2(10) . . . . ?
C027 C007 C032 C008 -15.4(6) . . . . ?
C027 C007 C032 C038 111.1(6) . . . . ?
C027 C007 C032 C039 -131.9(6) . . . . ?
C027 C016 C041 C012 0.0 . . . . ?
C041 C012 C014 C007 0.0 . . . . ?
C013 C035 C021 C010 160.5(6) . . . . ?
C013 C035 C021 C054 0.0 . . . . ?
C013 C035 C046 C015 -156.1(5) . . . . ?
C013 C035 C046 C061 -45.6(9) . . . . ?
C013 C035 C046 C083 88.9(9) . . . . ?
C013 C020 C028 C022 -16.9(7) . . . . ?
C013 C020 C028 C024 166.9(6) . . . 2_545 ?
C035 C013 C020 C036 0.0 . . . . ?
C035 C013 C020 C028 -155.9(5) . . . . ?
C035 C013 C017 N1 163.2(5) . . . . ?
C035 C013 C017 O1 -22.3(10) . . . . ?
C035 C021 C054 C036 0.0 . . . . ?
C035 C046 C061 C066 -43.2(11) . . . . ?
C035 C046 C083 C074 52.7(11) . . . . ?
C021 C010 C015 C033 -170.4(6) . . . . ?
C021 C010 C015 C046 7.3(6) . . . . ?
C021 C035 C046 C015 14.1(7) . . . . ?
C021 C035 C046 C061 124.6(6) . . . . ?
C021 C035 C046 C083 -100.9(7) . . . . ?
C021 C054 C036 C020 0.0 . . . . ?
C054 C036 C020 C013 0.0 . . . . ?
C054 C036 C020 C028 155.0(5) . . . . ?
C036 C020 C028 C022 -172.9(5) . . . . ?
C036 C020 C028 C024 10.9(9) . . . 2_545 ?
C020 C013 C035 C021 0.0 . . . . ?
C020 C013 C035 C046 169.2(7) . . . . ?
C020 C013 C017 N1 -33.6(9) . . . . ?
C020 C013 C017 O1 140.9(7) . . . . ?
C017 N1 C003 C053 -72.2(9) . . . . ?
C017 N1 C022 C024 -157.8(8) . . . . ?
C017 N1 C022 C028 21.7(11) . . . . ?
C017 C013 C035 C021 163.0(6) . . . . ?
C017 C013 C035 C046 -27.8(8) . . . . ?
C017 C013 C020 C036 -163.1(6) . . . . ?
C017 C013 C020 C028 41.0(7) . . . . ?
N3 C023 C043 C050 -26.4(12) . . . . ?
N3 C023 C043 C045 162.0(8) . . . . ?
N3 C023 C051 C042 -165.4(8) . . . . ?
N3 C064 C092 C089 -50.2(12) . . . . ?
C022 N1 C003 C053 85.3(10) . . . . ?
C022 N1 C017 O1 -172.7(8) . . . . ?
C022 N1 C017 C013 2.1(11) . . . . ?
C023 N3 C025 C030 4.8(12) . . . . ?
C023 N3 C025 O3 -176.3(8) . . . . ?
C023 N3 C064 C092 92.4(11) . . . . ?
C023 C043 C045 C005 -0.3(13) . . . . ?
C024 C022 C028 C020 165.7(7) . . . . ?
C024 C022 C028 C024 -17.8(10) . . . 2_545 ?
C025 C030 C050 C058 -168.6(6) . . . . ?
C025 C030 C050 C043 32.5(7) . . . . ?
C025 N3 C023 C043 25.7(12) . . . . ?
C025 N3 C023 C051 -160.1(8) . . . . ?
C025 N3 C064 C092 -61.7(13) . . . . ?
C028 C022 C024 C028 9.9(10) . . . 2_545 ?
N2 C005 C042 C047 -27.4(13) . . . . ?
N2 C005 C042 C051 159.9(9) . . . . ?
N2 C005 C045 C043 -163.3(9) . . . . ?
N2 C071 C081 C060 -47.6(12) . . . . ?
C032 C008 C030 C050 173.0(6) . . . . ?
C032 C008 C030 C025 -19.2(8) . . . . ?
C032 C008 C018 C052 -174.7(5) . . . . ?
C032 C008 C018 C027 -10.6(5) . . . . ?
C032 C007 C027 C018 9.9(5) . . . . ?
C032 C007 C027 C016 178.9(5) . . . . ?
C032 C038 C063 C072 -178.9(8) . . . . ?
C032 C039 C068 C079 -161.6(10) . . . . ?
C038 C032 C039 C068 -178.5(8) . . . . ?
C038 C063 C072 C085 -165.0(10) . . . . ?
C039 C032 C038 C063 -178.0(8) . . . . ?
C039 C068 C079 C78 141.2(14) . . . . ?
C040 C048 C049 O2 -29.0(15) . . . . ?
C040 C048 C049 N2 170.3(8) . . . . ?
C040 C057 C076 C070 11.0(15) . . . . ?
C040 C062 C073 C084 38.9(14) . . . . ?
C040 C062 C077 C082 -46.3(14) . . . . ?
C042 C005 N2 C049 27.4(15) . . . . ?
C042 C005 N2 C071 -146.5(9) . . . . ?
C042 C005 C045 C043 15.4(13) . . . . ?
C042 C047 C048 C040 -171.7(8) . . . . ?
C042 C047 C048 C049 14.0(14) . . . . ?
C042 C047 C070 C076 173.2(8) . . . . ?
C043 C050 C058 C052 158.6(6) . . . . ?
C043 C023 C051 C042 8.8(14) . . . . ?
C045 C005 N2 C049 -154.0(9) . . . . ?
C045 C005 N2 C071 32.1(14) . . . . ?
C045 C005 C042 C047 153.9(8) . . . . ?
C045 C005 C042 C051 -18.7(13) . . . . ?
C046 C015 C033 C004 -177.1(8) . . . . ?
C046 C035 C021 C010 -10.9(6) . . . . ?
C046 C035 C021 C054 -171.5(6) . . . . ?
C046 C061 C066 C088 -171.8(9) . . . . ?
C047 C042 C051 C023 -164.0(9) . . . . ?
C047 C048 C049 O2 144.9(11) . . . . ?
C047 C048 C049 N2 -15.8(13) . . . . ?
C047 C070 C076 C057 -4.0(14) . . . . ?
C048 C040 C057 C044 167.4(8) . . . . ?
C048 C040 C057 C076 -9.2(15) . . . . ?
C048 C040 C062 C037 -165.9(8) . . . . ?
C048 C040 C062 C073 73.3(13) . . . . ?
C048 C040 C062 C077 -46.6(13) . . . . ?
C048 C047 C070 C076 -4.4(15) . . . . ?
C049 N2 C071 C081 -80.4(11) . . . . ?
C051 C023 C043 C050 159.6(8) . . . . ?
C051 C023 C043 C045 -12.1(13) . . . . ?
C051 C042 C047 C048 178.4(9) . . . . ?
C051 C042 C047 C070 0.7(15) . . . . ?
C055 C055 C065 C053 161.2(5) 2_545 . . . ?
C057 C044 C037 C034 -177.2(6) . . . . ?
C057 C044 C037 C062 1.0(7) . . . . ?
C057 C040 C048 C047 0.9(14) . . . . ?
C057 C040 C048 C049 175.1(9) . . . . ?
C057 C040 C062 C037 0.2(10) . . . . ?
C057 C040 C062 C073 -120.6(11) . . . . ?
C057 C040 C062 C077 119.5(11) . . . . ?
C061 C046 C083 C074 -174.1(9) . . . . ?
C061 C066 C088 C110 174.1(10) . . . . ?
C062 C037 C034 C009 -178.1(7) . . . . ?
C062 C040 C048 C047 166.4(9) . . . . ?
C062 C040 C048 C049 -19.4(14) . . . . ?
C062 C040 C057 C044 0.4(12) . . . . ?
C062 C040 C057 C076 -176.1(9) . . . . ?
C062 C073 C084 C58 174.7(10) . . . . ?
C062 C077 C082 C50 -167.2(10) . . . . ?
C064 N3 C023 C043 -130.2(10) . . . . ?
C064 N3 C023 C051 44.0(13) . . . . ?
C064 N3 C025 C030 160.3(9) . . . . ?
C064 N3 C025 O3 -20.9(14) . . . . ?
C070 C047 C048 C040 5.8(14) . . . . ?
C070 C047 C048 C049 -168.4(9) . . . . ?
C071 N2 C049 O2 9.9(16) . . . . ?
C071 N2 C049 C048 169.7(8) . . . . ?
C073 C062 C077 C082 -178.9(10) . . . . ?
C073 C084 C58 C18 170.0(12) . . . . ?
C077 C062 C073 C084 166.7(10) . . . . ?
C077 C082 C50 C28 -173.6(11) . . . . ?
C078 C089 C092 C064 -72.2(14) . . . . ?
C081 C060 C095 C078 159.9(10) . . . . ?
C083 C046 C061 C066 -179.0(8) . . . . ?
C083 C074 C9 C17 -179.6(12) . . . . ?
C089 C078 C095 C060 -154.1(11) . . . . ?
C095 C060 C081 C071 -66.4(14) . . . . ?
C095 C078 C089 C092 163.7(11) . . . . ?
C9 C074 C083 C046 -177.8(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.111 -0.323 -0.667 6124.1 1368.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 -0.2(6)
2 1.2(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_250712_20250621
_database_code_depnum_ccdc_archive 'CCDC 2518757'
loop_
_audit_author_name
_audit_author_address
'Yu Qi'
;National Center for Nanoscience and Technology
China
;
_audit_update_record             
;
2026-03-13 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_audit_creation_date             2026-03-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C174 H192 N6 O6'
_chemical_formula_sum            'C174 H192 N6 O6'
_chemical_formula_weight         2463.32
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   29.2518(13)
_cell_length_b                   14.1018(6)
_cell_length_c                   26.9540(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11118.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      53.838
_cell_measurement_theta_min      2.990
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1365 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.8000.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            90876
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.013
_diffrn_reflns_theta_min         3.788
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.249543
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                17953
_reflns_number_total             20069
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 7422 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.64(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         20069
_refine_ls_number_restraints     1969
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1617P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.1960
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C58-C64
 1.53 with sigma of 0.01
 C80B-C64 = C80A-C64 = C86A-C80A
 1.53 with sigma of 0.01
 C86B-C80B
 1.53 with sigma of 0.01
 C85-C74
 1.53 with sigma of 0.01
 C85A-C74
 1.53 with sigma of 0.01
 C81-C75
 1.53 with sigma of 0.01
 C81A-C75
 1.53 with sigma of 0.01
 C78-C83 \\sim C78-C83A
 with sigma of 0.02
 C74-C85 \\sim C74-C85A
 with sigma of 0.02
 C75-C81 \\sim C75-C81A
 with sigma of 0.02
3. Rigid bond restraints
 C69, C76
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within -3A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within -3A
C80A \\sim C86A: within 1.8A with sigma of 0.001 and sigma for terminal atoms
of 0.002 within 1.8A
C80B: within 2.1A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2.1A
Uanis(C80B) = Uanis(C80A)
Uanis(C80A) = Uanis(C86A)
Uanis(C86A) = Uanis(C86B)
5. Others
 Sof(H78C)=Sof(H78D)=Sof(C83A)=Sof(H83D)=Sof(H83E)=Sof(H83F)=1-FVAR(1)
 Sof(H78A)=Sof(H78B)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=FVAR(1)
 Sof(H75C)=Sof(H75D)=Sof(C81A)=Sof(H81D)=Sof(H81E)=Sof(H81F)=1-FVAR(2)
 Sof(H75A)=Sof(H75B)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=FVAR(2)
 Fixed Sof: H64C(0.5) H64D(0.5) H64A(0.5) H64B(0.5) H74B(0.5) H74A(0.5)
 H74D(0.5) H74C(0.5) C80B(0.5) H80A(0.5) H80B(0.5) C85(0.5) H85A(0.5) H85B(0.5)
 H85C(0.5) C85A(0.5) H85D(0.5) H85E(0.5) H85F(0.5) C86A(0.5) H86A(0.5)
 H86B(0.5) H86C(0.5) C80A(0.5) H80C(0.5) H80D(0.5) C86B(0.5) H86D(0.5)
 H86E(0.5) H86F(0.5)
6.a Riding coordinates:
 C80B(H80A,H80B), C80A(H80C,H80D), C86B(H86D,H86E,H86F)
6.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C31(H31A,H31B), C37(H37A,H37B), C42(H42A,H42B), C47(H47A,
 H47B), C50(H50A,H50B), C51(H51A,H51B), C54(H54A,H54B), C56(H56A,H56B),
 C58(H58A,H58B), C60(H60A,H60B), C62(H62A,H62B), C63(H63A,H63B), C64(H64C,H64D),
  C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,
 H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B),
 C73(H73A,H73B), C74(H74B,H74A), C74(H74D,H74C), C75(H75A,H75B), C75(H75C,H75D),
  C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C78(H78C,H78D), C82(H82A,H82B)
6.c Me refined with riding coordinates:
 C79(H79A,H79B,H79C), C84(H84A,H84B,H84C), C81(H81A,H81B,H81C), C83(H83A,H83B,
 H83C), C85(H85A,H85B,H85C), C81A(H81D,H81E,H81F), C83A(H83D,H83E,H83F),
 C85A(H85D,H85E,H85F)
6.d Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C21(H21), C23(H23), C24(H24), C28(H28), C29(H29),
 C32(H32), C35(H35), C41(H41), C44(H44), C48(H48), C49(H49), C52(H52), C53(H53),
  C55(H55), C57(H57), C61(H61)
6.e Idealised Me refined as rotating group:
 C86A(H86A,H86B,H86C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.15743(6) 0.34683(16) 0.29192(7) 0.0349(4) Uani 1 1 d . U . . .
O2 O 0.47280(8) 0.34231(15) 0.72498(9) 0.0425(5) Uani 1 1 d . U . . .
O3 O 0.36527(9) 0.45403(18) 0.01737(9) 0.0490(6) Uani 1 1 d . U . . .
N1 N 0.20100(7) 0.32987(17) 0.22325(9) 0.0306(5) Uani 1 1 d . U . . .
N2 N 0.33231(9) 0.46085(18) 0.09348(10) 0.0368(5) Uani 1 1 d . U . . .
N3 N 0.50453(8) 0.19545(17) 0.73139(8) 0.0299(5) Uani 1 1 d . U . . .
C4 C 0.27639(11) 0.4404(2) 0.51316(11) 0.0386(6) Uani 1 1 d . U . . .
C1 C 0.31940(10) 0.2809(2) 0.63917(10) 0.0346(6) Uani 1 1 d . U . . .
C2 C 0.30668(9) 0.4179(2) 0.13170(11) 0.0323(6) Uani 1 1 d . U . . .
C3 C 0.50182(9) 0.09809(19) 0.72230(9) 0.0268(5) Uani 1 1 d . U . . .
C87 C 0.46987(10) 0.2567(2) 0.71734(10) 0.0318(6) Uani 1 1 d . U . . .
C5 C 0.19362(9) 0.3614(2) 0.27073(10) 0.0307(6) Uani 1 1 d . U . . .
C6 C 0.42679(10) 0.2129(2) 0.69937(10) 0.0318(6) Uani 1 1 d . U . . .
C7 C 0.34707(10) 0.3553(2) 0.62145(11) 0.0345(6) Uani 1 1 d . U . . .
C8 C 0.26839(10) 0.4274(2) 0.21086(10) 0.0324(6) Uani 1 1 d . U . . .
C9 C 0.34779(9) 0.4114(2) 0.05340(11) 0.0352(6) Uani 1 1 d . U . . .
C10 C 0.23340(9) 0.4372(2) 0.34462(10) 0.0313(6) Uani 1 1 d . U . . .
C11 C 0.47715(10) 0.0202(2) -0.02192(10) 0.0335(6) Uani 1 1 d . U . . .
C12 C 0.41205(9) 0.2581(2) -0.00377(11) 0.0317(6) Uani 1 1 d . U . . .
C13 C 0.36648(9) 0.2456(2) 0.02387(10) 0.0311(6) Uani 1 1 d . U . . .
C14 C 0.26814(10) 0.5020(2) 0.41535(11) 0.0359(6) Uani 1 1 d . U . . .
C15 C 0.34856(10) 0.2232(2) 0.67135(10) 0.0326(6) Uani 1 1 d . U . . .
C16 C 0.24552(10) 0.3952(2) 0.48094(11) 0.0369(6) Uani 1 1 d . U . . .
H16 H 0.227783 0.343008 0.492195 0.044 Uiso 1 1 calc R U . . .
C17 C 0.51123(10) 0.2273(2) 0.82310(10) 0.0333(6) Uani 1 1 d . U . . .
H17A H 0.534565 0.239549 0.848916 0.040 Uiso 1 1 calc R U . . .
H17B H 0.489149 0.280469 0.824080 0.040 Uiso 1 1 calc R U . . .
C18 C 0.33227(10) 0.4116(2) 0.58215(11) 0.0368(6) Uani 1 1 d . U . . .
H18 H 0.351332 0.460442 0.569455 0.044 Uiso 1 1 calc R U . . .
C19 C 0.45938(9) 0.0543(2) 0.71773(9) 0.0277(5) Uani 1 1 d . U . . .
C20 C 0.39062(9) 0.0935(2) 0.00160(10) 0.0317(6) Uani 1 1 d . U . . .
C21 C 0.45718(9) -0.0449(2) 0.71805(10) 0.0303(5) Uani 1 1 d . U . . .
H21 H 0.428544 -0.076282 0.715441 0.036 Uiso 1 1 calc R U . . .
C22 C 0.24054(9) 0.3513(2) 0.19647(10) 0.0332(6) Uani 1 1 d . U . . .
C23 C 0.31424(10) 0.1154(2) 0.04666(12) 0.0406(7) Uani 1 1 d . U . . .
H23 H 0.304845 0.051379 0.042431 0.049 Uiso 1 1 calc R U . . .
C24 C 0.28945(10) 0.1763(2) 0.07561(12) 0.0395(7) Uani 1 1 d . U . . .
H24 H 0.262316 0.154723 0.091363 0.047 Uiso 1 1 calc R U . . .
C25 C 0.30396(10) 0.2710(2) 0.08221(11) 0.0348(6) Uani 1 1 d . U . . .
C26 C 0.35403(9) 0.1497(2) 0.02325(11) 0.0330(6) Uani 1 1 d . U . . .
C27 C 0.42646(10) 0.1550(2) -0.01037(10) 0.0327(6) Uani 1 1 d . U . . .
C28 C 0.33850(10) 0.1327(2) 0.69051(10) 0.0306(6) Uani 1 1 d . U . . .
H28 H 0.308051 0.109376 0.691497 0.037 Uiso 1 1 calc R U . . .
C29 C 0.39614(10) -0.0047(2) -0.00218(11) 0.0383(6) Uani 1 1 d . U . . .
H29 H 0.370910 -0.046103 0.002774 0.046 Uiso 1 1 calc R U . . .
C30 C 0.24112(9) 0.4281(2) 0.43162(11) 0.0361(6) Uani 1 1 d . U . . .
C31 C 0.53532(9) 0.2281(2) 0.77159(10) 0.0316(6) Uani 1 1 d . U . . .
H31A H 0.545853 0.293291 0.764128 0.038 Uiso 1 1 calc R U . . .
H31B H 0.562532 0.186460 0.772847 0.038 Uiso 1 1 calc R U . . .
C32 C 0.46911(10) 0.1190(2) -0.02325(11) 0.0362(6) Uani 1 1 d . U . . .
H32 H 0.492902 0.160977 -0.032949 0.043 Uiso 1 1 calc R U . . .
C33 C 0.39245(11) 0.3614(2) 0.64847(12) 0.0377(6) Uani 1 1 d . U . . .
C34 C 0.26203(10) 0.4656(2) 0.26162(10) 0.0324(6) Uani 1 1 d . U . . .
C35 C 0.37552(10) 0.0781(2) 0.70821(10) 0.0322(6) Uani 1 1 d . U . . .
H35 H 0.370275 0.015053 0.719184 0.039 Uiso 1 1 calc R U . . .
C36 C 0.26558(11) 0.5065(2) 0.36195(11) 0.0367(6) Uani 1 1 d . U . . .
C37 C 0.37680(12) 0.2505(3) -0.09251(12) 0.0425(7) Uani 1 1 d . U . . .
H37A H 0.345743 0.245188 -0.078176 0.051 Uiso 1 1 calc R U . . .
H37B H 0.388919 0.185600 -0.097165 0.051 Uiso 1 1 calc R U . . .
C38 C 0.33991(10) 0.3076(2) 0.05261(10) 0.0340(6) Uani 1 1 d . U . . .
C39 C 0.28793(10) 0.3951(2) 0.56102(11) 0.0350(6) Uani 1 1 d . U . . .
C40 C 0.28694(10) 0.3291(2) 0.12210(11) 0.0352(6) Uani 1 1 d . U . . .
C41 C 0.29936(10) 0.4631(2) 0.17719(11) 0.0361(6) Uani 1 1 d . U . . .
H41 H 0.315938 0.519051 0.184985 0.043 Uiso 1 1 calc R U . . .
C42 C 0.51464(9) 0.0463(2) 0.84368(10) 0.0325(6) Uani 1 1 d . U . . .
H42A H 0.531403 0.050904 0.875491 0.039 Uiso 1 1 calc R U . . .
H42B H 0.537502 0.042611 0.816668 0.039 Uiso 1 1 calc R U . . .
C43 C 0.41946(10) 0.11515(19) 0.70982(9) 0.0280(5) Uani 1 1 d . U . . .
C44 C 0.29957(11) 0.5221(2) 0.49647(11) 0.0380(6) Uani 1 1 d . U . . .
H44 H 0.318027 0.556525 0.519212 0.046 Uiso 1 1 calc R U . . .
C45 C 0.23069(9) 0.4207(2) 0.29371(10) 0.0307(5) Uani 1 1 d . U . . .
C46 C 0.39163(10) 0.2656(2) 0.67682(10) 0.0325(6) Uani 1 1 d . U . . .
C47 C 0.40730(10) 0.3039(2) -0.05667(12) 0.0392(6) Uani 1 1 d . U . . .
H47A H 0.395139 0.369009 -0.052773 0.047 Uiso 1 1 calc R U . . .
H47B H 0.438153 0.309203 -0.071509 0.047 Uiso 1 1 calc R U . . .
C48 C 0.25255(9) 0.2975(2) 0.15446(11) 0.0326(6) Uani 1 1 d . U . . .
H48 H 0.237281 0.239325 0.147956 0.039 Uiso 1 1 calc R U . . .
C49 C 0.27587(10) 0.2662(2) 0.62114(11) 0.0364(6) Uani 1 1 d . U . . .
H49 H 0.256979 0.217572 0.634350 0.044 Uiso 1 1 calc R U . . .
C50 C 0.20836(11) 0.2833(2) 0.38845(11) 0.0410(7) Uani 1 1 d . U . . .
H50A H 0.183486 0.264848 0.365502 0.049 Uiso 1 1 calc R U . . .
H50B H 0.200124 0.259530 0.421831 0.049 Uiso 1 1 calc R U . . .
C51 C 0.48578(10) 0.1359(2) 0.83670(11) 0.0365(6) Uani 1 1 d . U . . .
H51A H 0.468711 0.147440 0.867833 0.044 Uiso 1 1 calc R U . . .
H51B H 0.462960 0.123116 0.810407 0.044 Uiso 1 1 calc R U . . .
C52 C 0.29104(11) 0.5369(2) 0.27976(11) 0.0392(6) Uani 1 1 d . U . . .
H52 H 0.310356 0.570126 0.257373 0.047 Uiso 1 1 calc R U . . .
C53 C 0.29627(10) 0.5536(3) 0.44825(12) 0.0401(7) Uani 1 1 d . U . . .
H53 H 0.312410 0.608266 0.437456 0.048 Uiso 1 1 calc R U . . .
C54 C 0.33349(12) 0.5659(2) 0.09021(14) 0.0471(8) Uani 1 1 d . U . . .
H54A H 0.361696 0.584941 0.072517 0.057 Uiso 1 1 calc R U . . .
H54B H 0.335278 0.592096 0.124241 0.057 Uiso 1 1 calc R U . . .
C55 C 0.26008(11) 0.3255(3) 0.58240(11) 0.0420(7) Uani 1 1 d . U . . .
H55 H 0.229704 0.317944 0.570590 0.050 Uiso 1 1 calc R U . . .
C56 C 0.16080(10) 0.2923(3) 0.19616(11) 0.0374(6) Uani 1 1 d . U . . .
H56A H 0.139714 0.262494 0.220280 0.045 Uiso 1 1 calc R U . . .
H56B H 0.171171 0.242385 0.172932 0.045 Uiso 1 1 calc R U . . .
C57 C 0.29199(11) 0.5595(2) 0.32914(12) 0.0400(7) Uani 1 1 d . U . . .
H57 H 0.310331 0.610421 0.340811 0.048 Uiso 1 1 calc R U . . .
C58 C 0.44833(11) 0.3130(3) 0.02655(14) 0.0475(8) Uani 1 1 d D U . . .
H58A H 0.477736 0.310121 0.008434 0.057 Uiso 1 1 calc R U . . .
H58B H 0.439020 0.380462 0.028093 0.057 Uiso 1 1 calc R U . . .
C59 C 0.21040(10) 0.3895(2) 0.39049(11) 0.0375(6) Uani 1 1 d . U . . .
C60 C 0.37381(15) 0.3003(3) -0.14329(14) 0.0567(9) Uani 1 1 d . U . . .
H60A H 0.359289 0.363212 -0.138969 0.068 Uiso 1 1 calc R U . . .
H60B H 0.405079 0.310609 -0.156264 0.068 Uiso 1 1 calc R U . . .
C61 C 0.43847(9) -0.0403(2) -0.01312(11) 0.0349(6) Uani 1 1 d . U . . .
H61 H 0.442404 -0.107075 -0.014957 0.042 Uiso 1 1 calc R U . . .
C62 C 0.43313(12) 0.3666(3) 0.61242(15) 0.0540(9) Uani 1 1 d . U . . .
H62A H 0.430950 0.426862 0.593766 0.065 Uiso 1 1 calc R U . . .
H62B H 0.461595 0.369049 0.632243 0.065 Uiso 1 1 calc R U . . .
C63 C 0.39069(15) 0.4512(2) 0.68279(14) 0.0544(9) Uani 1 1 d . U . . .
H63A H 0.420657 0.457403 0.699552 0.065 Uiso 1 1 calc R U . . .
H63B H 0.386731 0.507753 0.661450 0.065 Uiso 1 1 calc R U . . .
C64 C 0.45621(17) 0.2781(4) 0.07907(16) 0.0721(12) Uani 1 1 d D U . . .
H64C H 0.427925 0.287098 0.098668 0.087 Uiso 0.5 1 calc R U P A 2
H64D H 0.463121 0.209374 0.078287 0.087 Uiso 0.5 1 calc R U P A 2
H64A H 0.426233 0.270189 0.095599 0.087 Uiso 0.5 1 calc R U P B 1
H64B H 0.470995 0.214989 0.077628 0.087 Uiso 0.5 1 calc R U P B 1
C65 C 0.13459(14) 0.4104(3) 0.44362(14) 0.0595(10) Uani 1 1 d . U . . .
H65A H 0.130947 0.340579 0.444502 0.071 Uiso 1 1 calc R U . . .
H65B H 0.152268 0.429359 0.473321 0.071 Uiso 1 1 calc R U . . .
C66 C 0.13449(12) 0.3684(3) 0.16673(13) 0.0494(8) Uani 1 1 d . U . . .
H66A H 0.128882 0.423050 0.188959 0.059 Uiso 1 1 calc R U . . .
H66B H 0.104323 0.341939 0.157451 0.059 Uiso 1 1 calc R U . . .
C67 C 0.15820(13) 0.4058(3) 0.11862(14) 0.0573(9) Uani 1 1 d . U . . .
H67A H 0.180178 0.357409 0.106771 0.069 Uiso 1 1 calc R U . . .
H67B H 0.134764 0.414334 0.092506 0.069 Uiso 1 1 calc R U . . .
C68 C 0.43757(14) 0.2852(4) 0.57478(17) 0.0695(12) Uani 1 1 d . U . . .
H68A H 0.444924 0.225892 0.592777 0.083 Uiso 1 1 calc R U . . .
H68B H 0.407805 0.275995 0.557963 0.083 Uiso 1 1 calc R U . . .
C69 C 0.29319(16) 0.6098(3) 0.06431(19) 0.0664(11) Uani 1 1 d . U . . .
H69A H 0.288640 0.577059 0.032191 0.080 Uiso 1 1 calc R U . . .
H69B H 0.300344 0.676993 0.057059 0.080 Uiso 1 1 calc R U . . .
C70 C 0.25268(18) 0.2334(3) 0.37174(16) 0.0638(10) Uani 1 1 d . U . . .
H70A H 0.278453 0.254905 0.392738 0.077 Uiso 1 1 calc R U . . .
H70B H 0.259565 0.250943 0.336969 0.077 Uiso 1 1 calc R U . . .
C71 C 0.18282(13) 0.4969(3) 0.12590(17) 0.0604(10) Uani 1 1 d . U . . .
H71A H 0.199079 0.494536 0.158086 0.073 Uiso 1 1 calc R U . . .
H71B H 0.160042 0.548714 0.127846 0.073 Uiso 1 1 calc R U . . .
C72 C 0.16151(11) 0.4378(3) 0.39698(11) 0.0471(8) Uani 1 1 d . U . . .
H72A H 0.165741 0.507497 0.397087 0.057 Uiso 1 1 calc R U . . .
H72B H 0.142722 0.421799 0.367611 0.057 Uiso 1 1 calc R U . . .
C73 C 0.3549(2) 0.4527(3) 0.72086(19) 0.0778(13) Uani 1 1 d . U . . .
H73A H 0.326172 0.431545 0.704931 0.093 Uiso 1 1 calc R U . . .
H73B H 0.362982 0.404305 0.745974 0.093 Uiso 1 1 calc R U . . .
C74 C 0.08780(17) 0.4562(6) 0.4457(2) 0.0989(18) Uani 1 1 d D U . . .
H74B H 0.070064 0.410845 0.466076 0.119 Uiso 0.5 1 calc R U P C 1
H74A H 0.093044 0.511442 0.467665 0.119 Uiso 0.5 1 calc R U P C 1
H74D H 0.069580 0.436723 0.416490 0.119 Uiso 0.5 1 calc R U P D 2
H74C H 0.091025 0.526094 0.445028 0.119 Uiso 0.5 1 calc R U P D 2
C75 C 0.2478(2) 0.1247(3) 0.3758(2) 0.0868(15) Uani 1 1 d D U . . .
H75A H 0.246198 0.107503 0.411369 0.104 Uiso 0.751(14) 1 calc R U P E 1
H75B H 0.218478 0.105889 0.360357 0.104 Uiso 0.751(14) 1 calc R U P E 1
H75C H 0.276556 0.095301 0.387642 0.104 Uiso 0.249(14) 1 calc R U P E 2
H75D H 0.222661 0.107165 0.398593 0.104 Uiso 0.249(14) 1 calc R U P E 2
C76 C 0.24710(17) 0.6055(3) 0.0946(2) 0.0730(12) Uani 1 1 d . U . . .
H76A H 0.254661 0.607471 0.130358 0.088 Uiso 1 1 calc R U . . .
H76B H 0.229226 0.663284 0.086910 0.088 Uiso 1 1 calc R U . . .
C77 C 0.21710(15) 0.5207(3) 0.08545(17) 0.0667(11) Uani 1 1 d . U . . .
H77A H 0.237024 0.464817 0.080344 0.080 Uiso 1 1 calc R U . . .
H77B H 0.200085 0.531348 0.054189 0.080 Uiso 1 1 calc R U . . .
C78 C 0.4738(2) 0.3029(6) 0.5363(2) 0.1000(18) Uani 1 1 d D U . . .
H78A H 0.504245 0.306896 0.552137 0.120 Uiso 0.911(14) 1 calc R U P F 1
H78B H 0.467710 0.363268 0.518761 0.120 Uiso 0.911(14) 1 calc R U P F 1
H78C H 0.465662 0.361420 0.518036 0.120 Uiso 0.089(14) 1 calc R U P F 2
H78D H 0.473114 0.249890 0.512227 0.120 Uiso 0.089(14) 1 calc R U P F 2
C79 C 0.3471(3) 0.2444(5) -0.17998(17) 0.099(2) Uani 1 1 d . U . . .
H79A H 0.346099 0.278617 -0.211610 0.149 Uiso 1 1 calc R U . . .
H79B H 0.361705 0.182566 -0.184908 0.149 Uiso 1 1 calc R U . . .
H79C H 0.315920 0.235162 -0.167615 0.149 Uiso 1 1 calc R U . . .
C80B C 0.4950(6) 0.3297(15) 0.1040(6) 0.1184(12) Uani 0.5 1 d D U P G 2
H80A H 0.525029 0.307139 0.091942 0.142 Uiso 0.5 1 d R U P G 2
H80B H 0.492790 0.399439 0.100382 0.142 Uiso 0.5 1 d R U P G 2
C82 C 0.3449(3) 0.5406(4) 0.7474(3) 0.1003(18) Uani 1 1 d . U . . .
H82A H 0.341031 0.591501 0.722421 0.120 Uiso 1 1 calc R U . . .
H82B H 0.372111 0.557025 0.767494 0.120 Uiso 1 1 calc R U . . .
C84 C 0.3042(3) 0.5421(6) 0.7808(4) 0.140(3) Uani 1 1 d . U . . .
H84A H 0.301416 0.604808 0.796145 0.210 Uiso 1 1 calc R U . . .
H84B H 0.276584 0.528539 0.761409 0.210 Uiso 1 1 calc R U . . .
H84C H 0.307799 0.493912 0.806678 0.210 Uiso 1 1 calc R U . . .
C81 C 0.2863(4) 0.0669(7) 0.3516(5) 0.124(4) Uani 0.751(14) 1 d D U P E 1
H81A H 0.280292 -0.000930 0.356105 0.186 Uiso 0.751(14) 1 calc R U P E 1
H81B H 0.287769 0.081546 0.316138 0.186 Uiso 0.751(14) 1 calc R U P E 1
H81C H 0.315556 0.083164 0.367275 0.186 Uiso 0.751(14) 1 calc R U P E 1
C83 C 0.4721(4) 0.2132(11) 0.4969(4) 0.159(4) Uani 0.911(14) 1 d D U P F 1
H83A H 0.495395 0.222365 0.471196 0.238 Uiso 0.911(14) 1 calc R U P F 1
H83B H 0.478222 0.153898 0.514723 0.238 Uiso 0.911(14) 1 calc R U P F 1
H83C H 0.441845 0.210026 0.481492 0.238 Uiso 0.911(14) 1 calc R U P F 1
C85 C 0.0532(5) 0.4922(15) 0.4107(5) 0.124(4) Uani 0.5 1 d D U P H 1
H85A H 0.026988 0.516952 0.429212 0.186 Uiso 0.5 1 calc R U P H 1
H85B H 0.066564 0.543096 0.390568 0.186 Uiso 0.5 1 calc R U P H 1
H85C H 0.043146 0.440581 0.388948 0.186 Uiso 0.5 1 calc R U P H 1
C81A C 0.2371(12) 0.0944(19) 0.3226(6) 0.111(7) Uani 0.249(14) 1 d D U P E 2
H81D H 0.233332 0.025437 0.321249 0.166 Uiso 0.249(14) 1 calc R U P E 2
H81E H 0.208785 0.125159 0.311581 0.166 Uiso 0.249(14) 1 calc R U P E 2
H81F H 0.262269 0.113386 0.300713 0.166 Uiso 0.249(14) 1 calc R U P E 2
C83A C 0.5267(13) 0.314(7) 0.557(3) 0.111(9) Uani 0.089(14) 1 d D U P F 2
H83D H 0.547406 0.325406 0.529216 0.166 Uiso 0.089(14) 1 calc R U P F 2
H83E H 0.528244 0.367755 0.580224 0.166 Uiso 0.089(14) 1 calc R U P F 2
H83F H 0.535719 0.255887 0.574398 0.166 Uiso 0.089(14) 1 calc R U P F 2
C85A C 0.0636(5) 0.4261(14) 0.4929(5) 0.135(5) Uani 0.5 1 d D U P H 2
H85D H 0.033328 0.455822 0.494266 0.202 Uiso 0.5 1 calc R U P H 2
H85E H 0.060212 0.357003 0.493267 0.202 Uiso 0.5 1 calc R U P H 2
H85F H 0.081604 0.446157 0.521736 0.202 Uiso 0.5 1 calc R U P H 2
C86A C 0.5364(4) 0.3203(12) 0.1206(6) 0.1184(12) Uani 0.5 1 d D U P G 1
H86A H 0.554539 0.333153 0.090804 0.178 Uiso 0.5 1 calc R U P G 1
H86B H 0.539258 0.253220 0.129550 0.178 Uiso 0.5 1 calc R U P G 1
H86C H 0.547444 0.359735 0.148009 0.178 Uiso 0.5 1 calc R U P G 1
C80A C 0.4856(5) 0.3437(13) 0.1102(7) 0.1184(12) Uani 0.5 1 d D U P G 1
H80C H 0.471244 0.350363 0.143264 0.142 Uiso 0.5 1 d R U P G 1
H80D H 0.484884 0.407203 0.094604 0.142 Uiso 0.5 1 d R U P G 1
C86B C 0.4857(5) 0.2945(13) 0.1559(5) 0.1184(12) Uani 0.5 1 d D U P G 2
H86D H 0.488723 0.347398 0.179250 0.178 Uiso 0.5 1 d R U P G 2
H86E H 0.506753 0.243578 0.165370 0.178 Uiso 0.5 1 d R U P G 2
H86F H 0.454253 0.270698 0.156560 0.178 Uiso 0.5 1 d R U P G 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
O1 C5 1.220(3) . ?
O2 C87 1.228(4) . ?
O3 C9 1.252(4) . ?
N1 C5 1.372(4) . ?
N1 C22 1.397(4) . ?
N1 C56 1.482(4) . ?
N2 C2 1.410(4) . ?
N2 C9 1.363(4) . ?
N2 C54 1.485(4) . ?
N3 C3 1.397(4) . ?
N3 C87 1.384(4) . ?
N3 C31 1.482(3) . ?
C4 C16 1.405(4) . ?
C4 C39 1.478(4) . ?
C4 C44 1.411(5) . ?
C1 C7 1.409(4) . ?
C1 C15 1.463(4) . ?
C1 C49 1.378(4) . ?
C2 C40 1.403(4) . ?
C2 C41 1.398(4) . ?
C3 C19 1.392(4) . ?
C3 C21 1.419(4) 2_655 ?
C87 C6 1.484(4) . ?
C5 C45 1.502(4) . ?
C6 C43 1.424(4) . ?
C6 C46 1.407(4) . ?
C7 C18 1.393(4) . ?
C7 C33 1.517(4) . ?
C8 C22 1.401(4) . ?
C8 C34 1.482(4) . ?
C8 C41 1.377(4) . ?
C9 C38 1.482(4) . ?
C10 C36 1.435(4) . ?
C10 C45 1.394(4) . ?
C10 C59 1.560(4) . ?
C11 C11 1.452(6) 2_655 ?
C11 C32 1.415(4) . ?
C11 C61 1.437(4) . ?
C12 C13 1.537(4) . ?
C12 C27 1.524(4) . ?
C12 C47 1.572(4) . ?
C12 C58 1.548(4) . ?
C13 C26 1.401(4) . ?
C13 C38 1.403(4) . ?
C14 C30 1.379(5) . ?
C14 C36 1.443(4) . ?
C14 C53 1.412(4) . ?
C15 C28 1.407(4) . ?
C15 C46 1.402(4) . ?
C16 H16 0.9500 . ?
C16 C30 1.414(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C31 1.557(4) . ?
C17 C51 1.533(4) . ?
C18 H18 0.9500 . ?
C18 C39 1.436(4) . ?
C19 C21 1.400(4) . ?
C19 C43 1.465(4) . ?
C20 C26 1.454(4) . ?
C20 C27 1.399(4) . ?
C20 C29 1.398(4) . ?
C21 H21 0.9500 . ?
C22 C48 1.408(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.368(4) . ?
C23 C26 1.410(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.412(4) . ?
C25 C38 1.417(4) . ?
C25 C40 1.441(4) . ?
C27 C32 1.391(4) . ?
C28 H28 0.9500 . ?
C28 C35 1.412(4) . ?
C29 H29 0.9500 . ?
C29 C61 1.368(4) . ?
C30 C59 1.528(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32 0.9500 . ?
C33 C46 1.553(4) . ?
C33 C62 1.538(5) . ?
C33 C63 1.568(5) . ?
C34 C45 1.411(4) . ?
C34 C52 1.404(4) . ?
C35 H35 0.9500 . ?
C35 C43 1.388(4) . ?
C36 C57 1.392(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C47 1.515(5) . ?
C37 C60 1.541(5) . ?
C39 C55 1.399(5) . ?
C40 C48 1.404(4) . ?
C41 H41 0.9500 . ?
C42 C42 1.562(6) 2_655 ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C51 1.531(4) . ?
C44 H44 0.9500 . ?
C44 C53 1.377(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C55 1.416(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C59 1.499(5) . ?
C50 C70 1.543(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52 0.9500 . ?
C52 C57 1.369(5) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C69 1.503(6) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C66 1.540(5) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C64 1.517(6) . ?
C59 C72 1.594(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C79 1.487(7) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C68 1.538(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C73 1.466(7) . ?
C64 H64C 0.9900 . ?
C64 H64D 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C80B 1.506(11) . ?
C64 C80A 1.517(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C72 1.533(5) . ?
C65 C74 1.515(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.562(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C71 1.486(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C78 1.503(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C76 1.577(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C75 1.544(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C77 1.519(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C82 1.460(7) . ?
C74 H74B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74D 0.9900 . ?
C74 H74C 0.9900 . ?
C74 C85 1.474(10) . ?
C74 C85A 1.517(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 C81 1.536(8) . ?
C75 C81A 1.530(12) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.503(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 H78C 0.9900 . ?
C78 H78D 0.9900 . ?
C78 C83 1.652(15) . ?
C78 C83A 1.65(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80B H80A 0.9899 . ?
C80B H80B 0.9899 . ?
C80B C86B 1.509(13) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C84 1.495(11) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C85A H85D 0.9800 . ?
C85A H85E 0.9800 . ?
C85A H85F 0.9800 . ?
C86A H86A 0.9800 . ?
C86A H86B 0.9800 . ?
C86A H86C 0.9800 . ?
C86A C80A 1.546(12) . ?
C80A H80C 0.9897 . ?
C80A H80D 0.9903 . ?
C86B H86D 0.9798 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9802 . ?

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
C5 N1 C22 122.8(2) . . ?
C5 N1 C56 116.8(2) . . ?
C22 N1 C56 118.7(2) . . ?
C2 N2 C54 118.9(2) . . ?
C9 N2 C2 122.4(3) . . ?
C9 N2 C54 117.1(3) . . ?
C3 N3 C31 117.9(2) . . ?
C87 N3 C3 121.6(2) . . ?
C87 N3 C31 116.8(2) . . ?
C16 C4 C39 119.3(3) . . ?
C16 C4 C44 118.8(3) . . ?
C44 C4 C39 121.4(3) . . ?
C7 C1 C15 106.3(2) . . ?
C49 C1 C7 121.5(3) . . ?
C49 C1 C15 131.6(3) . . ?
C40 C2 N2 117.8(3) . . ?
C41 C2 N2 121.8(3) . . ?
C41 C2 C40 120.3(3) . . ?
N3 C3 C21 119.1(2) . 2_655 ?
C19 C3 N3 120.1(2) . . ?
C19 C3 C21 120.8(2) . 2_655 ?
O2 C87 N3 121.1(2) . . ?
O2 C87 C6 121.5(3) . . ?
N3 C87 C6 116.9(2) . . ?
O1 C5 N1 121.2(3) . . ?
O1 C5 C45 121.8(2) . . ?
N1 C5 C45 116.8(2) . . ?
C43 C6 C87 117.8(2) . . ?
C46 C6 C87 122.9(3) . . ?
C46 C6 C43 119.1(3) . . ?
C1 C7 C33 112.5(2) . . ?
C18 C7 C1 120.3(3) . . ?
C18 C7 C33 127.2(3) . . ?
C22 C8 C34 117.4(3) . . ?
C41 C8 C22 118.7(3) . . ?
C41 C8 C34 123.9(3) . . ?
O3 C9 N2 120.3(3) . . ?
O3 C9 C38 121.8(3) . . ?
N2 C9 C38 117.7(2) . . ?
C36 C10 C59 108.6(2) . . ?
C45 C10 C36 118.1(3) . . ?
C45 C10 C59 133.1(3) . . ?
C32 C11 C11 122.6(3) . 2_655 ?
C32 C11 C61 117.3(3) . . ?
C61 C11 C11 119.5(3) . 2_655 ?
C13 C12 C47 114.2(2) . . ?
C13 C12 C58 113.3(3) . . ?
C27 C12 C13 100.8(2) . . ?
C27 C12 C47 108.1(2) . . ?
C27 C12 C58 110.5(2) . . ?
C58 C12 C47 109.5(3) . . ?
C26 C13 C12 109.3(2) . . ?
C26 C13 C38 117.7(2) . . ?
C38 C13 C12 132.6(3) . . ?
C30 C14 C36 108.7(3) . . ?
C30 C14 C53 121.6(3) . . ?
C53 C14 C36 129.4(3) . . ?
C28 C15 C1 126.8(3) . . ?
C46 C15 C1 110.4(2) . . ?
C46 C15 C28 122.4(3) . . ?
C4 C16 H16 120.3 . . ?
C4 C16 C30 119.4(3) . . ?
C30 C16 H16 120.3 . . ?
H17A C17 H17B 107.4 . . ?
C31 C17 H17A 108.3 . . ?
C31 C17 H17B 108.3 . . ?
C51 C17 H17A 108.3 . . ?
C51 C17 H17B 108.3 . . ?
C51 C17 C31 116.1(2) . . ?
C7 C18 H18 120.3 . . ?
C7 C18 C39 119.3(3) . . ?
C39 C18 H18 120.3 . . ?
C3 C19 C21 118.9(3) . . ?
C3 C19 C43 117.6(2) . . ?
C21 C19 C43 123.3(2) . . ?
C27 C20 C26 107.9(3) . . ?
C29 C20 C26 130.9(3) . . ?
C29 C20 C27 120.7(3) . . ?
C3 C21 H21 120.3 2_655 . ?
C19 C21 C3 119.3(2) . 2_655 ?
C19 C21 H21 120.3 . . ?
N1 C22 C8 120.3(3) . . ?
N1 C22 C48 120.4(3) . . ?
C8 C22 C48 119.4(2) . . ?
C24 C23 H23 120.7 . . ?
C24 C23 C26 118.5(3) . . ?
C26 C23 H23 120.8 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C38 119.8(3) . . ?
C24 C25 C40 121.9(3) . . ?
C38 C25 C40 118.0(3) . . ?
C13 C26 C20 109.9(2) . . ?
C13 C26 C23 122.7(3) . . ?
C23 C26 C20 126.9(3) . . ?
C20 C27 C12 110.9(2) . . ?
C32 C27 C12 128.7(3) . . ?
C32 C27 C20 120.3(3) . . ?
C15 C28 H28 121.4 . . ?
C15 C28 C35 117.3(3) . . ?
C35 C28 H28 121.4 . . ?
C20 C29 H29 120.5 . . ?
C61 C29 C20 118.9(3) . . ?
C61 C29 H29 120.5 . . ?
C14 C30 C16 119.7(3) . . ?
C14 C30 C59 112.1(2) . . ?
C16 C30 C59 128.2(3) . . ?
N3 C31 C17 112.0(2) . . ?
N3 C31 H31A 109.2 . . ?
N3 C31 H31B 109.2 . . ?
C17 C31 H31A 109.2 . . ?
C17 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C11 C32 H32 119.9 . . ?
C27 C32 C11 120.2(3) . . ?
C27 C32 H32 119.9 . . ?
C7 C33 C46 100.0(2) . . ?
C7 C33 C62 112.1(3) . . ?
C7 C33 C63 107.5(3) . . ?
C46 C33 C63 114.3(3) . . ?
C62 C33 C46 111.3(3) . . ?
C62 C33 C63 111.1(3) . . ?
C45 C34 C8 118.9(3) . . ?
C52 C34 C8 120.4(3) . . ?
C52 C34 C45 120.1(3) . . ?
C28 C35 H35 119.5 . . ?
C43 C35 C28 121.1(3) . . ?
C43 C35 H35 119.5 . . ?
C10 C36 C14 109.2(3) . . ?
C57 C36 C10 121.5(3) . . ?
C57 C36 C14 128.9(3) . . ?
H37A C37 H37B 107.9 . . ?
C47 C37 H37A 109.2 . . ?
C47 C37 H37B 109.2 . . ?
C47 C37 C60 111.9(3) . . ?
C60 C37 H37A 109.2 . . ?
C60 C37 H37B 109.2 . . ?
C13 C38 C9 122.5(2) . . ?
C13 C38 C25 119.7(3) . . ?
C25 C38 C9 117.8(2) . . ?
C18 C39 C4 118.8(3) . . ?
C55 C39 C4 122.0(3) . . ?
C55 C39 C18 118.4(3) . . ?
C2 C40 C25 120.2(3) . . ?
C2 C40 C48 117.7(3) . . ?
C48 C40 C25 122.0(3) . . ?
C2 C41 H41 119.6 . . ?
C8 C41 C2 120.8(3) . . ?
C8 C41 H41 119.6 . . ?
C42 C42 H42A 109.0 2_655 . ?
C42 C42 H42B 109.0 2_655 . ?
H42A C42 H42B 107.8 . . ?
C51 C42 C42 112.8(3) . 2_655 ?
C51 C42 H42A 109.0 . . ?
C51 C42 H42B 109.0 . . ?
C6 C43 C19 118.4(2) . . ?
C35 C43 C6 119.8(3) . . ?
C35 C43 C19 121.5(2) . . ?
C4 C44 H44 119.0 . . ?
C53 C44 C4 122.0(3) . . ?
C53 C44 H44 119.0 . . ?
C10 C45 C5 122.7(2) . . ?
C10 C45 C34 119.4(3) . . ?
C34 C45 C5 117.8(2) . . ?
C6 C46 C33 131.4(3) . . ?
C15 C46 C6 118.5(3) . . ?
C15 C46 C33 109.5(2) . . ?
C12 C47 H47A 108.5 . . ?
C12 C47 H47B 108.5 . . ?
C37 C47 C12 115.2(3) . . ?
C37 C47 H47A 108.5 . . ?
C37 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C22 C48 H48 119.8 . . ?
C40 C48 C22 120.4(3) . . ?
C40 C48 H48 119.8 . . ?
C1 C49 H49 120.9 . . ?
C1 C49 C55 118.2(3) . . ?
C55 C49 H49 120.9 . . ?
H50A C50 H50B 107.4 . . ?
C59 C50 H50A 108.4 . . ?
C59 C50 H50B 108.4 . . ?
C59 C50 C70 115.6(3) . . ?
C70 C50 H50A 108.4 . . ?
C70 C50 H50B 108.4 . . ?
C17 C51 H51A 108.0 . . ?
C17 C51 H51B 108.0 . . ?
C42 C51 C17 117.1(2) . . ?
C42 C51 H51A 108.0 . . ?
C42 C51 H51B 108.0 . . ?
H51A C51 H51B 107.3 . . ?
C34 C52 H52 119.4 . . ?
C57 C52 C34 121.2(3) . . ?
C57 C52 H52 119.4 . . ?
C14 C53 H53 121.0 . . ?
C44 C53 C14 117.9(3) . . ?
C44 C53 H53 121.0 . . ?
N2 C54 H54A 108.6 . . ?
N2 C54 H54B 108.6 . . ?
N2 C54 C69 114.8(3) . . ?
H54A C54 H54B 107.5 . . ?
C69 C54 H54A 108.6 . . ?
C69 C54 H54B 108.6 . . ?
C39 C55 C49 121.9(3) . . ?
C39 C55 H55 119.1 . . ?
C49 C55 H55 119.1 . . ?
N1 C56 H56A 108.8 . . ?
N1 C56 H56B 108.8 . . ?
N1 C56 C66 113.7(3) . . ?
H56A C56 H56B 107.7 . . ?
C66 C56 H56A 108.8 . . ?
C66 C56 H56B 108.8 . . ?
C36 C57 H57 120.6 . . ?
C52 C57 C36 118.8(3) . . ?
C52 C57 H57 120.6 . . ?
C12 C58 H58A 108.3 . . ?
C12 C58 H58B 108.3 . . ?
H58A C58 H58B 107.4 . . ?
C64 C58 C12 115.8(3) . . ?
C64 C58 H58A 108.3 . . ?
C64 C58 H58B 108.3 . . ?
C10 C59 C72 106.8(2) . . ?
C30 C59 C10 99.7(2) . . ?
C30 C59 C72 107.2(3) . . ?
C50 C59 C10 114.8(3) . . ?
C50 C59 C30 113.9(3) . . ?
C50 C59 C72 113.3(3) . . ?
C37 C60 H60A 109.2 . . ?
C37 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C79 C60 C37 112.3(3) . . ?
C79 C60 H60A 109.2 . . ?
C79 C60 H60B 109.2 . . ?
C11 C61 H61 119.0 . . ?
C29 C61 C11 122.1(3) . . ?
C29 C61 H61 119.0 . . ?
C33 C62 H62A 108.1 . . ?
C33 C62 H62B 108.1 . . ?
H62A C62 H62B 107.3 . . ?
C68 C62 C33 116.6(3) . . ?
C68 C62 H62A 108.1 . . ?
C68 C62 H62B 108.1 . . ?
C33 C63 H63A 108.1 . . ?
C33 C63 H63B 108.1 . . ?
H63A C63 H63B 107.3 . . ?
C73 C63 C33 116.6(3) . . ?
C73 C63 H63A 108.1 . . ?
C73 C63 H63B 108.1 . . ?
C58 C64 H64C 109.2 . . ?
C58 C64 H64D 109.2 . . ?
C58 C64 H64A 108.8 . . ?
C58 C64 H64B 108.8 . . ?
H64C C64 H64D 107.9 . . ?
H64A C64 H64B 107.7 . . ?
C80B C64 C58 111.9(8) . . ?
C80B C64 H64C 109.2 . . ?
C80B C64 H64D 109.2 . . ?
C80A C64 C58 113.9(9) . . ?
C80A C64 H64A 108.8 . . ?
C80A C64 H64B 108.8 . . ?
H65A C65 H65B 107.8 . . ?
C72 C65 H65A 109.0 . . ?
C72 C65 H65B 109.0 . . ?
C74 C65 H65A 109.0 . . ?
C74 C65 H65B 109.0 . . ?
C74 C65 C72 112.7(4) . . ?
C56 C66 H66A 108.3 . . ?
C56 C66 H66B 108.3 . . ?
C56 C66 C67 116.1(3) . . ?
H66A C66 H66B 107.4 . . ?
C67 C66 H66A 108.3 . . ?
C67 C66 H66B 108.3 . . ?
C66 C67 H67A 108.9 . . ?
C66 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C71 C67 C66 113.4(4) . . ?
C71 C67 H67A 108.9 . . ?
C71 C67 H67B 108.9 . . ?
C62 C68 H68A 109.0 . . ?
C62 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
C78 C68 C62 113.0(5) . . ?
C78 C68 H68A 109.0 . . ?
C78 C68 H68B 109.0 . . ?
C54 C69 H69A 108.6 . . ?
C54 C69 H69B 108.6 . . ?
C54 C69 C76 114.5(4) . . ?
H69A C69 H69B 107.6 . . ?
C76 C69 H69A 108.6 . . ?
C76 C69 H69B 108.6 . . ?
C50 C70 H70A 109.5 . . ?
C50 C70 H70B 109.5 . . ?
C50 C70 C75 110.8(4) . . ?
H70A C70 H70B 108.1 . . ?
C75 C70 H70A 109.5 . . ?
C75 C70 H70B 109.5 . . ?
C67 C71 H71A 108.6 . . ?
C67 C71 H71B 108.6 . . ?
C67 C71 C77 114.6(4) . . ?
H71A C71 H71B 107.6 . . ?
C77 C71 H71A 108.6 . . ?
C77 C71 H71B 108.6 . . ?
C59 C72 H72A 108.2 . . ?
C59 C72 H72B 108.2 . . ?
C65 C72 C59 116.3(3) . . ?
C65 C72 H72A 108.2 . . ?
C65 C72 H72B 108.2 . . ?
H72A C72 H72B 107.4 . . ?
C63 C73 H73A 107.4 . . ?
C63 C73 H73B 107.4 . . ?
H73A C73 H73B 106.9 . . ?
C82 C73 C63 119.8(5) . . ?
C82 C73 H73A 107.4 . . ?
C82 C73 H73B 107.4 . . ?
C65 C74 H74B 102.6 . . ?
C65 C74 H74A 102.6 . . ?
C65 C74 H74D 109.8 . . ?
C65 C74 H74C 109.8 . . ?
C65 C74 C85A 109.5(7) . . ?
H74B C74 H74A 105.0 . . ?
H74D C74 H74C 108.2 . . ?
C85 C74 C65 138.0(8) . . ?
C85 C74 H74B 102.6 . . ?
C85 C74 H74A 102.6 . . ?
C85A C74 H74D 109.8 . . ?
C85A C74 H74C 109.8 . . ?
C70 C75 H75A 108.4 . . ?
C70 C75 H75B 108.4 . . ?
C70 C75 H75C 111.1 . . ?
C70 C75 H75D 111.1 . . ?
H75A C75 H75B 107.5 . . ?
H75C C75 H75D 109.1 . . ?
C81 C75 C70 115.4(6) . . ?
C81 C75 H75A 108.4 . . ?
C81 C75 H75B 108.4 . . ?
C81A C75 C70 103.3(11) . . ?
C81A C75 H75C 111.1 . . ?
C81A C75 H75D 111.1 . . ?
C69 C76 H76A 108.2 . . ?
C69 C76 H76B 108.2 . . ?
H76A C76 H76B 107.3 . . ?
C77 C76 C69 116.4(4) . . ?
C77 C76 H76A 108.2 . . ?
C77 C76 H76B 108.2 . . ?
C71 C77 H77A 108.2 . . ?
C71 C77 H77B 108.2 . . ?
C76 C77 C71 116.3(5) . . ?
C76 C77 H77A 108.2 . . ?
C76 C77 H77B 108.2 . . ?
H77A C77 H77B 107.4 . . ?
C68 C78 H78A 110.3 . . ?
C68 C78 H78B 110.3 . . ?
C68 C78 H78C 108.3 . . ?
C68 C78 H78D 108.3 . . ?
C68 C78 C83 107.2(6) . . ?
C68 C78 C83A 116(2) . . ?
H78A C78 H78B 108.5 . . ?
H78C C78 H78D 107.4 . . ?
C83 C78 H78A 110.3 . . ?
C83 C78 H78B 110.3 . . ?
C83A C78 H78C 108.3 . . ?
C83A C78 H78D 108.3 . . ?
C60 C79 H79A 109.5 . . ?
C60 C79 H79B 109.5 . . ?
C60 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C64 C80B H80A 111.5 . . ?
C64 C80B H80B 112.8 . . ?
C64 C80B C86B 96.9(10) . . ?
H80A C80B H80B 110.2 . . ?
C86B C80B H80A 110.9 . . ?
C86B C80B H80B 113.9 . . ?
C73 C82 H82A 107.9 . . ?
C73 C82 H82B 107.9 . . ?
C73 C82 C84 117.8(6) . . ?
H82A C82 H82B 107.2 . . ?
C84 C82 H82A 107.9 . . ?
C84 C82 H82B 107.9 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C75 C81 H81A 109.5 . . ?
C75 C81 H81B 109.5 . . ?
C75 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C83 H83A 109.5 . . ?
C78 C83 H83B 109.5 . . ?
C78 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C74 C85 H85A 109.5 . . ?
C74 C85 H85B 109.5 . . ?
C74 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C75 C81A H81D 109.5 . . ?
C75 C81A H81E 109.5 . . ?
C75 C81A H81F 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
C78 C83A H83D 109.5 . . ?
C78 C83A H83E 109.5 . . ?
C78 C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C74 C85A H85D 109.5 . . ?
C74 C85A H85E 109.5 . . ?
C74 C85A H85F 109.5 . . ?
H85D C85A H85E 109.5 . . ?
H85D C85A H85F 109.5 . . ?
H85E C85A H85F 109.5 . . ?
H86A C86A H86B 109.5 . . ?
H86A C86A H86C 109.5 . . ?
H86B C86A H86C 109.5 . . ?
C80A C86A H86A 109.5 . . ?
C80A C86A H86B 109.5 . . ?
C80A C86A H86C 109.5 . . ?
C64 C80A C86A 121.0(12) . . ?
C64 C80A H80C 108.4 . . ?
C64 C80A H80D 107.7 . . ?
C86A C80A H80C 105.4 . . ?
C86A C80A H80D 106.9 . . ?
H80C C80A H80D 106.7 . . ?
C80B C86B H86D 109.3 . . ?
C80B C86B H86E 111.8 . . ?
C80B C86B H86F 107.4 . . ?
H86D C86B H86E 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C5 C45 C10 21.1(4) . . . . ?
O1 C5 C45 C34 -154.9(3) . . . . ?
O2 C87 C6 C43 -155.5(3) . . . . ?
O2 C87 C6 C46 18.5(4) . . . . ?
O3 C9 C38 C13 27.1(5) . . . . ?
O3 C9 C38 C25 -152.9(3) . . . . ?
N1 C5 C45 C10 -163.4(3) . . . . ?
N1 C5 C45 C34 20.7(4) . . . . ?
N1 C22 C48 C40 167.8(3) . . . . ?
N1 C56 C66 C67 73.0(4) . . . . ?
N2 C2 C40 C25 19.7(4) . . . . ?
N2 C2 C40 C48 -164.3(3) . . . . ?
N2 C2 C41 C8 169.4(3) . . . . ?
N2 C9 C38 C13 -157.6(3) . . . . ?
N2 C9 C38 C25 22.5(4) . . . . ?
N2 C54 C69 C76 71.4(5) . . . . ?
N3 C3 C19 C21 -168.0(2) . . . . ?
N3 C3 C19 C43 15.5(4) . . . . ?
N3 C87 C6 C43 16.1(4) . . . . ?
N3 C87 C6 C46 -169.9(3) . . . . ?
C4 C16 C30 C14 2.1(5) . . . . ?
C4 C16 C30 C59 179.3(3) . . . . ?
C4 C39 C55 C49 164.4(3) . . . . ?
C4 C44 C53 C14 0.9(5) . . . . ?
C1 C7 C18 C39 2.1(5) . . . . ?
C1 C7 C33 C46 11.9(3) . . . . ?
C1 C7 C33 C62 130.0(3) . . . . ?
C1 C7 C33 C63 -107.7(3) . . . . ?
C1 C15 C28 C35 161.8(3) . . . . ?
C1 C15 C46 C6 -169.3(3) . . . . ?
C1 C15 C46 C33 2.4(3) . . . . ?
C1 C49 C55 C39 2.6(5) . . . . ?
C2 N2 C9 O3 170.8(3) . . . . ?
C2 N2 C9 C38 -4.6(4) . . . . ?
C2 N2 C54 C69 -82.5(4) . . . . ?
C2 C40 C48 C22 -3.5(4) . . . . ?
C3 N3 C87 O2 -179.2(3) . . . . ?
C3 N3 C87 C6 9.2(4) . . . . ?
C3 N3 C31 C17 -86.4(3) . . . . ?
C3 C19 C21 C3 -0.9(3) . . . 2_655 ?
C3 C19 C43 C6 9.9(4) . . . . ?
C3 C19 C43 C35 -175.6(2) . . . . ?
C87 N3 C3 C19 -25.8(4) . . . . ?
C87 N3 C3 C21 154.5(2) . . . 2_655 ?
C87 N3 C31 C17 72.3(3) . . . . ?
C87 C6 C43 C19 -25.4(4) . . . . ?
C87 C6 C43 C35 159.9(3) . . . . ?
C87 C6 C46 C15 -165.7(3) . . . . ?
C87 C6 C46 C33 24.7(5) . . . . ?
C5 N1 C22 C8 -18.5(4) . . . . ?
C5 N1 C22 C48 162.2(3) . . . . ?
C5 N1 C56 C66 89.7(3) . . . . ?
C7 C1 C15 C28 -168.1(3) . . . . ?
C7 C1 C15 C46 5.2(3) . . . . ?
C7 C1 C49 C55 2.8(5) . . . . ?
C7 C18 C39 C4 -167.1(3) . . . . ?
C7 C18 C39 C55 3.1(5) . . . . ?
C7 C33 C46 C6 162.0(3) . . . . ?
C7 C33 C46 C15 -8.3(3) . . . . ?
C7 C33 C62 C68 -56.8(4) . . . . ?
C7 C33 C63 C73 60.3(4) . . . . ?
C8 C22 C48 C40 -11.5(4) . . . . ?
C8 C34 C45 C5 -22.0(4) . . . . ?
C8 C34 C45 C10 161.9(3) . . . . ?
C8 C34 C52 C57 -166.5(3) . . . . ?
C9 N2 C2 C40 -16.4(4) . . . . ?
C9 N2 C2 C41 166.1(3) . . . . ?
C9 N2 C54 C69 83.7(4) . . . . ?
C10 C36 C57 C52 -7.9(5) . . . . ?
C10 C59 C72 C65 -173.2(3) . . . . ?
C11 C11 C32 C27 -163.3(2) 2_655 . . . ?
C11 C11 C61 C29 165.8(2) 2_655 . . . ?
C12 C13 C26 C20 6.2(3) . . . . ?
C12 C13 C26 C23 178.5(3) . . . . ?
C12 C13 C38 C9 13.2(5) . . . . ?
C12 C13 C38 C25 -166.9(3) . . . . ?
C12 C27 C32 C11 172.6(3) . . . . ?
C12 C58 C64 C80B 174.7(9) . . . . ?
C12 C58 C64 C80A -169.9(7) . . . . ?
C13 C12 C27 C20 11.2(3) . . . . ?
C13 C12 C27 C32 -164.8(3) . . . . ?
C13 C12 C47 C37 -58.3(4) . . . . ?
C13 C12 C58 C64 50.2(4) . . . . ?
C14 C30 C59 C10 13.6(3) . . . . ?
C14 C30 C59 C50 136.4(3) . . . . ?
C14 C30 C59 C72 -97.5(3) . . . . ?
C14 C36 C57 C52 165.0(3) . . . . ?
C15 C1 C7 C18 166.9(3) . . . . ?
C15 C1 C7 C33 -11.1(4) . . . . ?
C15 C1 C49 C55 -167.0(3) . . . . ?
C15 C28 C35 C43 4.5(4) . . . . ?
C16 C4 C39 C18 150.2(3) . . . . ?
C16 C4 C39 C55 -19.6(5) . . . . ?
C16 C4 C44 C53 -6.4(5) . . . . ?
C16 C30 C59 C10 -163.8(3) . . . . ?
C16 C30 C59 C50 -41.1(4) . . . . ?
C16 C30 C59 C72 85.1(4) . . . . ?
C18 C7 C33 C46 -166.0(3) . . . . ?
C18 C7 C33 C62 -47.9(4) . . . . ?
C18 C7 C33 C63 74.5(4) . . . . ?
C18 C39 C55 C49 -5.5(5) . . . . ?
C20 C27 C32 C11 -3.1(4) . . . . ?
C20 C29 C61 C11 -1.4(5) . . . . ?
C21 C3 C19 C21 11.7(3) 2_655 . . . ?
C21 C3 C19 C43 -164.7(2) 2_655 . . . ?
C21 C19 C43 C6 -166.4(2) . . . . ?
C21 C19 C43 C35 8.2(4) . . . . ?
C22 N1 C5 O1 175.0(3) . . . . ?
C22 N1 C5 C45 -0.5(4) . . . . ?
C22 N1 C56 C66 -75.9(3) . . . . ?
C22 C8 C34 C45 3.8(4) . . . . ?
C22 C8 C34 C52 175.2(3) . . . . ?
C22 C8 C41 C2 -7.2(4) . . . . ?
C23 C24 C25 C38 10.3(5) . . . . ?
C23 C24 C25 C40 -162.5(3) . . . . ?
C24 C23 C26 C13 -7.2(5) . . . . ?
C24 C23 C26 C20 163.7(3) . . . . ?
C24 C25 C38 C9 167.9(3) . . . . ?
C24 C25 C38 C13 -12.0(4) . . . . ?
C24 C25 C40 C2 171.1(3) . . . . ?
C24 C25 C40 C48 -4.8(5) . . . . ?
C25 C40 C48 C22 172.4(3) . . . . ?
C26 C13 C38 C9 -175.7(3) . . . . ?
C26 C13 C38 C25 4.2(4) . . . . ?
C26 C20 C27 C12 -8.3(3) . . . . ?
C26 C20 C27 C32 168.2(3) . . . . ?
C26 C20 C29 C61 -164.0(3) . . . . ?
C26 C23 C24 C25 -0.8(5) . . . . ?
C27 C12 C13 C26 -10.3(3) . . . . ?
C27 C12 C13 C38 161.4(3) . . . . ?
C27 C12 C47 C37 53.0(3) . . . . ?
C27 C12 C58 C64 -62.1(4) . . . . ?
C27 C20 C26 C13 1.2(3) . . . . ?
C27 C20 C26 C23 -170.7(3) . . . . ?
C27 C20 C29 C61 6.3(5) . . . . ?
C28 C15 C46 C6 4.4(4) . . . . ?
C28 C15 C46 C33 176.1(3) . . . . ?
C28 C35 C43 C6 7.8(4) . . . . ?
C28 C35 C43 C19 -166.6(3) . . . . ?
C29 C20 C26 C13 172.4(3) . . . . ?
C29 C20 C26 C23 0.5(5) . . . . ?
C29 C20 C27 C12 179.5(3) . . . . ?
C29 C20 C27 C32 -4.1(4) . . . . ?
C30 C14 C36 C10 4.1(4) . . . . ?
C30 C14 C36 C57 -169.4(3) . . . . ?
C30 C14 C53 C44 6.4(5) . . . . ?
C30 C59 C72 C65 -67.1(4) . . . . ?
C31 N3 C3 C19 131.8(3) . . . . ?
C31 N3 C3 C21 -47.9(3) . . . 2_655 ?
C31 N3 C87 O2 23.0(4) . . . . ?
C31 N3 C87 C6 -148.6(2) . . . . ?
C31 C17 C51 C42 65.3(3) . . . . ?
C32 C11 C61 C29 -5.5(4) . . . . ?
C33 C7 C18 C39 179.8(3) . . . . ?
C33 C62 C68 C78 171.4(4) . . . . ?
C33 C63 C73 C82 -167.5(5) . . . . ?
C34 C8 C22 N1 16.6(4) . . . . ?
C34 C8 C22 C48 -164.1(3) . . . . ?
C34 C8 C41 C2 173.8(3) . . . . ?
C34 C52 C57 C36 3.9(5) . . . . ?
C36 C10 C45 C5 -170.3(3) . . . . ?
C36 C10 C45 C34 5.6(4) . . . . ?
C36 C10 C59 C30 -10.6(3) . . . . ?
C36 C10 C59 C50 -132.8(3) . . . . ?
C36 C10 C59 C72 100.8(3) . . . . ?
C36 C14 C30 C16 165.9(3) . . . . ?
C36 C14 C30 C59 -11.7(4) . . . . ?
C36 C14 C53 C44 -166.0(3) . . . . ?
C38 C13 C26 C20 -166.9(3) . . . . ?
C38 C13 C26 C23 5.4(4) . . . . ?
C38 C25 C40 C2 -1.8(4) . . . . ?
C38 C25 C40 C48 -177.7(3) . . . . ?
C39 C4 C16 C30 -167.8(3) . . . . ?
C39 C4 C44 C53 166.1(3) . . . . ?
C40 C2 C41 C8 -8.1(5) . . . . ?
C40 C25 C38 C9 -19.0(4) . . . . ?
C40 C25 C38 C13 161.1(3) . . . . ?
C41 C2 C40 C25 -162.7(3) . . . . ?
C41 C2 C40 C48 13.3(4) . . . . ?
C41 C8 C22 N1 -162.4(3) . . . . ?
C41 C8 C22 C48 16.9(4) . . . . ?
C41 C8 C34 C45 -177.2(3) . . . . ?
C41 C8 C34 C52 -5.8(4) . . . . ?
C42 C42 C51 C17 -165.05(18) 2_655 . . . ?
C43 C6 C46 C15 8.2(4) . . . . ?
C43 C6 C46 C33 -161.3(3) . . . . ?
C43 C19 C21 C3 175.3(2) . . . 2_655 ?
C44 C4 C16 C30 4.9(5) . . . . ?
C44 C4 C39 C18 -22.3(5) . . . . ?
C44 C4 C39 C55 167.8(3) . . . . ?
C45 C10 C36 C14 -171.0(3) . . . . ?
C45 C10 C36 C57 3.1(4) . . . . ?
C45 C10 C59 C30 164.3(3) . . . . ?
C45 C10 C59 C50 42.2(4) . . . . ?
C45 C10 C59 C72 -84.3(4) . . . . ?
C45 C34 C52 C57 4.8(5) . . . . ?
C46 C6 C43 C19 160.3(3) . . . . ?
C46 C6 C43 C35 -14.3(4) . . . . ?
C46 C15 C28 C35 -10.8(4) . . . . ?
C46 C33 C62 C68 54.3(4) . . . . ?
C46 C33 C63 C73 -49.7(4) . . . . ?
C47 C12 C13 C26 105.4(3) . . . . ?
C47 C12 C13 C38 -83.0(4) . . . . ?
C47 C12 C27 C20 -108.9(3) . . . . ?
C47 C12 C27 C32 75.0(4) . . . . ?
C47 C12 C58 C64 179.0(3) . . . . ?
C47 C37 C60 C79 175.2(4) . . . . ?
C49 C1 C7 C18 -5.2(5) . . . . ?
C49 C1 C7 C33 176.8(3) . . . . ?
C49 C1 C15 C28 2.8(6) . . . . ?
C49 C1 C15 C46 176.2(3) . . . . ?
C50 C59 C72 C65 59.5(4) . . . . ?
C50 C70 C75 C81 169.6(7) . . . . ?
C50 C70 C75 C81A 99.3(14) . . . . ?
C51 C17 C31 N3 49.0(3) . . . . ?
C52 C34 C45 C5 166.6(3) . . . . ?
C52 C34 C45 C10 -9.5(4) . . . . ?
C53 C14 C30 C16 -7.9(5) . . . . ?
C53 C14 C30 C59 174.5(3) . . . . ?
C53 C14 C36 C10 177.2(3) . . . . ?
C53 C14 C36 C57 3.7(6) . . . . ?
C54 N2 C2 C40 149.0(3) . . . . ?
C54 N2 C2 C41 -28.5(4) . . . . ?
C54 N2 C9 O3 5.2(4) . . . . ?
C54 N2 C9 C38 -170.2(3) . . . . ?
C54 C69 C76 C77 -91.6(5) . . . . ?
C56 N1 C5 O1 10.1(4) . . . . ?
C56 N1 C5 C45 -165.4(3) . . . . ?
C56 N1 C22 C8 146.1(3) . . . . ?
C56 N1 C22 C48 -33.2(4) . . . . ?
C56 C66 C67 C71 -98.2(4) . . . . ?
C58 C12 C13 C26 -128.3(3) . . . . ?
C58 C12 C13 C38 43.3(4) . . . . ?
C58 C12 C27 C20 131.3(3) . . . . ?
C58 C12 C27 C32 -44.7(4) . . . . ?
C58 C12 C47 C37 173.4(3) . . . . ?
C58 C64 C80B C86B 167.9(10) . . . . ?
C58 C64 C80A C86A -103.0(17) . . . . ?
C59 C10 C36 C14 4.8(3) . . . . ?
C59 C10 C36 C57 178.9(3) . . . . ?
C59 C10 C45 C5 15.1(5) . . . . ?
C59 C10 C45 C34 -169.0(3) . . . . ?
C59 C50 C70 C75 174.7(4) . . . . ?
C60 C37 C47 C12 179.7(3) . . . . ?
C61 C11 C32 C27 7.7(4) . . . . ?
C62 C33 C46 C6 43.4(4) . . . . ?
C62 C33 C46 C15 -126.9(3) . . . . ?
C62 C33 C63 C73 -176.7(4) . . . . ?
C62 C68 C78 C83 -176.5(6) . . . . ?
C62 C68 C78 C83A 62(4) . . . . ?
C63 C33 C46 C6 -83.5(4) . . . . ?
C63 C33 C46 C15 106.2(3) . . . . ?
C63 C33 C62 C68 -177.1(3) . . . . ?
C63 C73 C82 C84 171.9(7) . . . . ?
C66 C67 C71 C77 163.1(3) . . . . ?
C67 C71 C77 C76 -172.3(4) . . . . ?
C69 C76 C77 C71 158.5(4) . . . . ?
C70 C50 C59 C10 45.0(4) . . . . ?
C70 C50 C59 C30 -69.0(4) . . . . ?
C70 C50 C59 C72 168.1(3) . . . . ?
C72 C65 C74 C85 27.5(16) . . . . ?
C72 C65 C74 C85A -179.6(10) . . . . ?
C74 C65 C72 C59 -177.6(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1833 electrons were 
found in a volume of 5331Å³ in 1 void per unit cell. 
This is consistent with the presence of 
16[CH2Cl2], 12[CH3CN] per Asymmetric Unit 
which account for 1872 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.005 -0.244 -0.639 5330.6 1833.2 '32 CH2Cl2,24 CH3CN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
