# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_shelxl_3
_database_code_depnum_ccdc_archive 'CCDC 1480074'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2017-03-02 downloaded from the CCDC.
;
_audit_creation_date             15-05-21
_audit_creation_method           
;
Rigaku CrystalClear-SM Expert 2.1 b32
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C61 H48 N8 S9 U2)'
_chemical_formula_sum            'C183 H144 N24 S27 U6'
_chemical_formula_weight         4973.01
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   28.579(8)
_cell_length_b                   28.912(8)
_cell_length_c                   33.323(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27534(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18436
_cell_measurement_temperature    125(2)
_cell_measurement_theta_min      23.8
_cell_measurement_theta_max      75.0
_shelx_estimated_absorpt_T_max   0.197
_shelx_estimated_absorpt_T_min   0.197
_exptl_absorpt_coefficient_mu    12.013
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.268
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'red needle'
_exptl_crystal_F_000             9576
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2206
_diffrn_reflns_av_unetI/netI     0.1391
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            231223
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         67.872
_diffrn_reflns_theta_min         2.023
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'Sealed Tube'
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                34052
_reflns_number_total             49276
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         3.285
_refine_diff_density_min         -5.047
_refine_diff_density_rms         0.379
_refine_ls_abs_structure_details 
;
 Flack x determined using 7901 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.445(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.456
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         49276
_refine_ls_number_restraints     275
_refine_ls_R_factor_all          0.1886
_refine_ls_R_factor_gt           0.1684
_refine_ls_restrained_S_all      1.454
_refine_ls_shift/su_max          1.410
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4167
_refine_ls_wR_factor_ref         0.4471
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Restrained distances
 C46-N47
 1.4 with sigma of 0.001
 N47-C43
 1.4 with sigma of 0.001
 C46-C45
 1.39 with sigma of 0.001
 C45-C44
 1.39 with sigma of 0.001
 C43-C44
 1.39 with sigma of 0.001
 C46-C48
 1.51 with sigma of 0.001
 C48-C51
 1.57 with sigma of 0.001
 C48-C49
 1.57 with sigma of 0.001
 C43-C42
 1.4 with sigma of 0.001
 C42-N41
 1.32 with sigma of 0.001
 C53-C48
 1.51 with sigma of 0.01
 C55C-C56C
 1.4 with sigma of 0.01
 C54C-C53C
 1.4 with sigma of 0.01
 C55C-C54C
 1.4 with sigma of 0.01
 C77C-C118
 1.39 with sigma of 0.02
 C45B-C44B
 1.39 with sigma of 0.01
 C45B-C46B
 1.39 with sigma of 0.01
 C44B-C43B
 1.39 with sigma of 0.01
 C43B-N47B
 1.4 with sigma of 0.01
 N47B-C46B
 1.4 with sigma of 0.01
 C78B-C77B
 1.4 with sigma of 0.02
 C79B-C78B
 1.4 with sigma of 0.02
 C76B-C77B
 1.4 with sigma of 0.02
 C61C-C60C
 1.37 with sigma of 0.02
 C72C-C73C
 1.37 with sigma of 0.02
 C49-C248
 1.52 with sigma of 0.02
 C51-C52
 1.52 with sigma of 0.02
 C79B-N80B
 1.4 with sigma of 0.02
 C53-N57
 1.4 with sigma of 0.02
 C53-C54
 1.4 with sigma of 0.02
 N57-C53
 1.4 with sigma of 0.01
 N57-C56
 1.4 with sigma of 0.01
 C53-C54
 1.4 with sigma of 0.01
 C54-C55
 1.4 with sigma of 0.01
 C56-C55
 1.4 with sigma of 0.01
 N79-C78
 1.4 with sigma of 0.01
 C78-C77
 1.4 with sigma of 0.01
 C75-N79
 1.4 with sigma of 0.01
 C254-C17
 1.56 with sigma of 0.01
 N79-C78
 1.4 with sigma of 0.01
 N79-C75
 1.4 with sigma of 0.01
 C78-C77
 1.4 with sigma of 0.01
 C77-C193
 1.4 with sigma of 0.02
 C75-C193
 1.4 with sigma of 0.02
 C78-C17
 1.51 with sigma of 0.02
 C17C-C105
 1.51 with sigma of 0.02
 C1AA-C105
 1.52 with sigma of 0.02
 C74-C75
 1.4 with sigma of 0.01
 C74-N73
 1.32 with sigma of 0.01
 C49C-C50C
 1.51 with sigma of 0.01
 C56B-C55B
 1.39 with sigma of 0.01
 C79C-C77C
 2.25 with sigma of 0.02
 C118-C76C
 2.25 with sigma of 0.02
 C43B-C46B
 2.25 with sigma of 0.02
 C43B-C45B
 2.25 with sigma of 0.02
 C44B-C46B
 2.25 with sigma of 0.02
 C77B-C79B
 2.25 with sigma of 0.04
 C78B-C76B
 2.25 with sigma of 0.04
 C79B-C76B
 2.25 with sigma of 0.04
 C56B-C53B
 2.25 with sigma of 0.04
 C54-C56
 2.25 with sigma of 0.04
 C56-C53
 2.25 with sigma of 0.02
 C53-C55
 2.25 with sigma of 0.02
 C56-C54
 2.25 with sigma of 0.02
 C75-C78
 2.25 with sigma of 0.02
 C17-C222
 2.6 with sigma of 0.04
 C78-C193
 2.25 with sigma of 0.02
 C77-C75
 2.25 with sigma of 0.02
 C78-C75
 2.25 with sigma of 0.02
 C78-C254
 2.6 with sigma of 0.04
 C55C-C53C
 2.25 with sigma of 0.04
 N73-C75
 2.4 with sigma of 0.02
 N79-C74
 2.4 with sigma of 0.02
 C21C-C23C
 2.24 with sigma of 0.02
 C46B-C51B
 2.4 with sigma of 0.02
3. Restrained planarity
 N80C, C79C, C77C, C76C
 with sigma of 0.1
 C66, C67, C72, C71, C70, C69, C65, C64, C9H, C68, C60, C61, C62, C63
 with sigma of 0.1
 C79C, C118, C77C, C76C, N80C
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
S14C \\sim C13C \\sim S11C \\sim S12C: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
S9B \\sim C8B \\sim S7B \\sim S10B: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
S7 \\sim C9 \\sim S8 \\sim S10: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
S3 \\sim C4 \\sim S5 \\sim S6: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
S7C \\sim C9C \\sim S8C \\sim S10C: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
S7C \\sim C9C \\sim S8C \\sim S10C: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uiso(N80C) = Uiso(N47C)
Uiso(C77C) = Uiso(C54C)
Uiso(N80C) = Uiso(C76C) = Uiso(C77C) = Uiso(C118) = Uiso(C79C)
Uiso(C49) = Uiso(C248)
Uiso(N79) = Uiso(C78) = Uiso(C77) = Uiso(C193) = Uiso(C75)
Uiso(N57) = Uiso(C53) = Uiso(C54) = Uiso(C55) = Uiso(C56)
Uiso(C1AA) = Uiso(C105)
Uiso(N73) = Uiso(C74) = Uiso(C75)
Uiso(C1AA) = Uiso(C105) = Uiso(C17C) = Uiso(C16C) = Uiso(C148)
5. Rigid body (RIGU) restrains
 S14C, C13C, S11C, S12C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S7B, C8B, S9B, S10B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S7, C9, S10, S8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S3, C4, S5, S6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{S8C, C9C, S10C, S7C} sigma for 1-2: 0.02, 1-3: 0.02
as
{S9B, C8B, S10B, S7B}
{S3B, C4B, S6B, S5B} sigma for 1-2: 0.02, 1-3: 0.02
as
{S14B, C13B, S11B, S12B}
{S6, C4, S5, S3} sigma for 1-2: 0.02, 1-3: 0.02
as
{S6B, C4B, S5B, S3B}
{N73, C74, C75} sigma for 1-2: 0.02, 1-3: 0.02
as
{N59, C58, C56}
{N47C, C43C, C44C, C45C, C46C} sigma for 1-2: 0.02, 1-3: 0.02
as
{N47, C43, C44, C45, C46}
{C15, C16, C17, C254, C222} sigma for 1-2: 0.02, 1-3: 0.02
as
{C52, C51, C48, C49, C248}
{C76C, C255, N74C, C73C} sigma for 1-2: 0.02, 1-3: 0.02
as
{C23C, C25C, N26C, C27C}
{C40B, C39B, C38B, C37B, C35B, C34B} sigma for 1-2: 0.02, 1-3: 0.02
as
{C27B, C28B, C29B, C30B, C31B, C32B}
{C27C, C28C, C29C, C30C, C31C, C32C} sigma for 1-2: 0.02, 1-3: 0.02
as
{C40C, C39C, C38C, C37C, C35C, C34C}
{N24B, C23B, C22B, C21B, C20B} sigma for 1-2: 0.02, 1-3: 0.02
as
{C38, C72C, C65, C61, C60}
{C17C, C16C, C148} sigma for 1-2: 0.02, 1-3: 0.02
as
{C48C, C51C, C52C}
{C49B, C180} sigma for 1-2: 0.02, 1-3: 0.02
as
{C51B, C52B}
7.a Secondary CH2 refined with riding coordinates:
 C51(HM,HN), C49(HO,HP), C16(H0BA,H1BA), C254(H2BA,H3BA), C16C(H4CA,H5CA),
 C16B(H16A,H16B), C18B(H18A,H18B), C51C(H2FA,H3FA), C49B(H49A,H49B), C50C(H7FA,
 H8FA), C51B(H51A,H51B), C105(H4GA,H5GA)
7.b Aromatic/amide H refined with riding coordinates:
 C74(H), C54C(HA), C55C(HB), C58(HC), C55(HD), C54(HE), C44C(HF), C45C(HG),
 C44(HH), C45(HI), C75B(H75B), C118(HT), C77C(HU), C255(HV), C25C(HW), C22C(HX),
  C21C(HY), C22(HZ), C22B(H22B), C21B(H21B), C39B(H39B), C38B(H38B), C37B(H37B),
  C66C(H0AA), C28B(H28B), C29B(H29B), C30B(H30B), C72B(H72B), C33C(H1AA),
 C39C(H2AA), C38C(H3AA), C37C(H4AA), C39(H5AA), C63B(H63B), C58C(H6AA),
 C63C(H7BA), C62B(H62B), C28C(H8BA), C29C(H9BA), C30C(H0CA), C36(H1CA),
 C69B(H69B), C44B(H44B), C45B(H45B), C33(H2CA), C77(H3CA), C36C(H9CA),
 C69(H0DA), C61B(H61B), C29(H1DA), C42(H2DA), C70B(H70B), C66B(H66B),
 C71B(H71B), C25(H3DA), C36B(H36B), C33B(H33B), C25B(H25B), C71C(H4DA),
 C71(H5DA), C61C(H6DA), C42B(H42B), C69C(H7DA), C30(H8DA), C70C(H9DA),
 C28(H0EA), C62C(H1EA), C68(H2EA), C37(H3EA), C78B(H78B), C77B(H77B),
 C42C(H4EA), C55B(H55B), C54B(H54B), C38(H5EA), C72C(H6EA), C65(H7EA),
 C61(H8EA), C63(H9EA), C62(H0FA), C70(H1FA), C58B(H58B), C0AA(H2GA), C193(H3GA)
7.c Fitted hexagon refined as free rotating group:
 C61(C60,C9H,C64,C63,C62)
7.d Idealised Me refined as rotating group:
 C52(HJ,HK,HL), C248(HQ,HR,HS), C15(H7AA,H8AA,H9AA), C222(H4BA,H5BA,H6BA),
 C148(H6CA,H7CA,H8CA), C52C(H4FA,H5FA,H6FA), C180(H18C,H18D,H18E), C19B(H19A,
 H19B,H19C), C49C(H9FA,H0GA,H1GA), C15B(H15A,H15B,H15C), C52B(H52A,H52B,H52C),
 C1AA(H6GA,H7GA,H8GA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
U1C U 0.33919(5) 0.64392(5) 0.63915(4) 0.0693(3) Uani 1 1 d . . . . .
U2C U 0.34519(5) 0.84529(5) 0.65429(4) 0.0714(4) Uani 1 1 d . . . . .
U2B U 0.32418(5) 0.86614(4) 0.31442(5) 0.0760(4) Uani 1 1 d . . . . .
U1 U 0.64798(6) 0.14102(5) 0.50031(5) 0.0841(5) Uani 1 1 d . . . . .
U2 U 0.66053(6) 0.34297(5) 0.50981(5) 0.0825(4) Uani 1 1 d . . . . .
S9B S 0.3260(4) 0.7654(3) 0.3178(3) 0.073(2) Uani 1 1 d D U . . .
C8B C 0.2682(14) 0.7634(11) 0.2999(16) 0.085(10) Uani 1 1 d D U . . .
S10B S 0.2407(4) 0.8172(3) 0.2941(3) 0.073(2) Uani 1 1 d D U . . .
S7B S 0.2410(4) 0.7139(3) 0.2930(3) 0.075(2) Uani 1 1 d D U . . .
S8C S 0.3459(3) 0.7443(3) 0.6461(3) 0.066(2) Uani 1 1 d D U . . .
C9C C 0.2860(13) 0.7447(11) 0.6349(16) 0.093(13) Uani 1 1 d D U . . .
S10C S 0.2605(4) 0.7996(3) 0.6342(3) 0.074(2) Uani 1 1 d D U . . .
S7C S 0.2556(3) 0.6966(3) 0.6290(3) 0.071(2) Uani 1 1 d D U . . .
S7 S 0.7280(5) 0.1834(3) 0.5325(3) 0.082(3) Uani 1 1 d . U . . .
S10 S 0.7353(4) 0.2855(4) 0.5396(3) 0.080(3) Uani 1 1 d . U . . .
S8 S 0.6514(4) 0.2420(3) 0.5044(4) 0.083(3) Uani 1 1 d . U . . .
S14B S 0.2604(5) 1.0268(4) 0.3264(5) 0.103(4) Uani 1 1 d D . . . .
C13B C 0.2823(14) 0.9738(11) 0.3175(14) 0.088(12) Uani 1 1 d D . . . .
S11B S 0.2626(5) 0.9342(4) 0.2864(4) 0.089(3) Uani 1 1 d D . . . .
S12B S 0.3327(4) 0.9560(4) 0.3473(4) 0.089(3) Uani 1 1 d D . . . .
S6 S 0.7103(5) 0.0734(4) 0.5279(4) 0.093(3) Uani 1 1 d D U . . .
C4 C 0.6989(16) 0.0397(14) 0.4885(14) 0.106(10) Uani 1 1 d D U . . .
S5 S 0.6440(6) 0.0536(4) 0.4631(5) 0.111(4) Uani 1 1 d D U . . .
S3 S 0.7290(7) -0.0064(5) 0.4722(5) 0.118(5) Uani 1 1 d D U . . .
S12C S 0.3476(5) 0.9309(4) 0.6946(4) 0.093(3) Uani 1 1 d . U . . .
S14C S 0.2606(6) 0.9874(4) 0.6944(5) 0.103(4) Uani 1 1 d . U . . .
S6C S 0.2704(5) 0.5816(4) 0.6132(4) 0.087(3) Uani 1 1 d . . . . .
S6B S 0.2482(4) 0.6022(4) 0.2984(4) 0.090(3) Uani 1 1 d D . . . .
C4B C 0.2855(15) 0.5587(10) 0.2933(14) 0.14(3) Uani 1 1 d D . . . .
S5B S 0.3455(4) 0.5733(4) 0.3065(5) 0.100(4) Uani 1 1 d D . . . .
S3B S 0.2755(6) 0.5055(4) 0.2749(6) 0.117(5) Uani 1 1 d D . . . .
S11C S 0.2777(5) 0.9115(4) 0.6330(4) 0.090(3) Uani 1 1 d . U . . .
S12 S 0.6376(6) 0.4333(5) 0.5296(5) 0.108(4) Uani 1 1 d . . . . .
S11 S 0.7326(5) 0.4026(5) 0.5364(5) 0.099(4) Uani 1 1 d . . . . .
S5C S 0.3484(6) 0.5516(5) 0.6650(5) 0.111(5) Uani 1 1 d . . . . .
S3C S 0.2626(8) 0.4897(5) 0.6536(6) 0.125(6) Uani 1 1 d . . . . .
S14 S 0.7089(6) 0.4984(5) 0.5579(6) 0.114(5) Uani 1 1 d . . . . .
N73 N 0.6366(12) 0.1443(17) 0.5810(14) 0.111(6) Uiso 1 1 d D . . . .
C74 C 0.5951(14) 0.125(2) 0.5871(10) 0.111(6) Uiso 1 1 d D . . . .
H H 0.5874 0.1161 0.6137 0.133 Uiso 1 1 calc R . . . .
C75 C 0.5616(13) 0.1176(19) 0.5572(10) 0.111(6) Uiso 1 1 d D . . . .
N74B N 0.3377(11) 0.6792(11) 0.2467(10) 0.070(7) Uiso 1 1 d . . . . .
N41 N 0.7233(12) 0.3332(14) 0.4562(9) 0.095(11) Uiso 1 1 d D . . . .
N57C N 0.4231(11) 0.8479(12) 0.6282(10) 0.072(7) Uiso 1 1 d . . . . .
C53C C 0.4720(16) 0.8512(18) 0.6454(12) 0.092(13) Uiso 1 1 d D . . . .
C54C C 0.5033(14) 0.8636(17) 0.6147(11) 0.095(5) Uiso 1 1 d D . . . .
HA H 0.5336 0.8769 0.6168 0.114 Uiso 1 1 calc R . . . .
C55C C 0.4784(13) 0.8510(19) 0.5801(12) 0.103(15) Uiso 1 1 d D . . . .
HB H 0.4921 0.8500 0.5542 0.124 Uiso 1 1 calc R . . . .
C56C C 0.4316(13) 0.8401(17) 0.5872(15) 0.088(12) Uiso 1 1 d D . . . .
N57 N 0.5779(12) 0.3408(19) 0.5196(12) 0.118(8) Uiso 1 1 d D . . . .
N59 N 0.6371(11) 0.3210(14) 0.5796(12) 0.088(10) Uiso 1 1 d D . . . .
C58 C 0.5920(12) 0.326(2) 0.5872(13) 0.103(15) Uiso 1 1 d D . . . .
HC H 0.5820 0.3255 0.6144 0.124 Uiso 1 1 calc R . . . .
C56 C 0.5582(12) 0.333(2) 0.5573(10) 0.118(8) Uiso 1 1 d D . . . .
C55 C 0.5095(12) 0.336(2) 0.5544(12) 0.118(8) Uiso 1 1 d D . . . .
HD H 0.4875 0.3286 0.5748 0.141 Uiso 1 1 calc R . . . .
C54 C 0.4994(12) 0.352(2) 0.5157(13) 0.118(8) Uiso 1 1 d D . . . .
HE H 0.4694 0.3604 0.5060 0.141 Uiso 1 1 calc R . . . .
C53 C 0.5411(15) 0.353(2) 0.4938(10) 0.118(8) Uiso 1 1 d D . . . .
N59B N 0.3253(12) 0.8602(12) 0.2334(10) 0.074(8) Uiso 1 1 d . . . . .
N47C N 0.4044(11) 0.8352(14) 0.7073(10) 0.095(5) Uiso 1 1 d D . . . .
C43C C 0.3841(11) 0.8141(15) 0.7407(11) 0.079(10) Uiso 1 1 d D . . . .
C44C C 0.4200(14) 0.8029(18) 0.7672(12) 0.101(14) Uiso 1 1 d D . . . .
HF H 0.4165 0.7881 0.7925 0.121 Uiso 1 1 calc R . . . .
C45C C 0.4617(13) 0.817(2) 0.7498(14) 0.13(2) Uiso 1 1 d D . . . .
HG H 0.4920 0.8124 0.7608 0.152 Uiso 1 1 calc R . . . .
C46C C 0.4522(10) 0.8396(14) 0.7138(11) 0.074(9) Uiso 1 1 d D . . . .
N59C N 0.3441(10) 0.8391(10) 0.5764(9) 0.065(7) Uiso 1 1 d . . . . .
N47 N 0.6200(8) 0.3505(14) 0.4439(9) 0.103(12) Uiso 1 1 d D . . . .
C43 C 0.6499(7) 0.3318(17) 0.4149(8) 0.103(15) Uiso 1 1 d D . . . .
C44 C 0.6247(9) 0.3296(17) 0.3792(8) 0.098(14) Uiso 1 1 d D . . . .
HH H 0.6366 0.3218 0.3535 0.118 Uiso 1 1 calc R . . . .
C45 C 0.5787(10) 0.3411(18) 0.3885(7) 0.109(16) Uiso 1 1 d D . . . .
HI H 0.5543 0.3457 0.3696 0.131 Uiso 1 1 calc R . . . .
C46 C 0.5742(8) 0.3449(15) 0.4299(8) 0.114(17) Uiso 1 1 d D . . . .
C75B C 0.3823(16) 0.6788(15) 0.2347(15) 0.081(11) Uiso 1 1 d . . . . .
H75B H 0.3913 0.6805 0.2073 0.097 Uiso 1 1 calc R . . . .
C52 C 0.486(3) 0.3081(17) 0.423(3) 0.14(2) Uiso 1 1 d D . . . .
HJ H 0.4706 0.2932 0.4461 0.216 Uiso 1 1 calc GR . . . .
HK H 0.5175 0.2947 0.4199 0.216 Uiso 1 1 calc GR . . . .
HL H 0.4678 0.3030 0.3989 0.216 Uiso 1 1 calc GR . . . .
C51 C 0.4905(11) 0.3596(15) 0.4312(15) 0.108(15) Uiso 1 1 d D . . . .
HM H 0.4641 0.3697 0.4484 0.129 Uiso 1 1 calc R . . . .
HN H 0.4881 0.3764 0.4054 0.129 Uiso 1 1 calc R . . . .
C48 C 0.5379(9) 0.3729(9) 0.4521(8) 0.114(17) Uiso 1 1 d D . . . .
C49 C 0.540(3) 0.4269(9) 0.448(2) 0.17(2) Uiso 1 1 d D . . . .
HO H 0.5731 0.4357 0.4421 0.208 Uiso 1 1 calc R . . . .
HP H 0.5208 0.4366 0.4253 0.208 Uiso 1 1 calc R . . . .
C248 C 0.525(3) 0.454(2) 0.485(2) 0.17(2) Uiso 1 1 d D . . . .
HQ H 0.5019 0.4353 0.5002 0.260 Uiso 1 1 calc GR . . . .
HR H 0.5105 0.4829 0.4769 0.260 Uiso 1 1 calc GR . . . .
HS H 0.5519 0.4600 0.5024 0.260 Uiso 1 1 calc GR . . . .
N26B N 0.2659(12) 0.6786(11) 0.3797(10) 0.072(8) Uiso 1 1 d . . . . .
N26 N 0.6983(11) 0.1566(11) 0.4391(10) 0.070(7) Uiso 1 1 d . . . . .
N80C N 0.4114(14) 0.6403(13) 0.6050(13) 0.095(5) Uiso 1 1 d . . . . .
C79C C 0.4600(18) 0.6272(15) 0.6185(12) 0.095(5) Uiso 1 1 d D . . . .
C118 C 0.4812(13) 0.6131(14) 0.5835(14) 0.095(5) Uiso 1 1 d D . . . .
HT H 0.5123 0.6018 0.5816 0.114 Uiso 1 1 calc R . . . .
C77C C 0.4509(16) 0.6177(14) 0.5517(11) 0.095(5) Uiso 1 1 d D . . . .
HU H 0.4580 0.6100 0.5246 0.114 Uiso 1 1 calc R . . . .
C76C C 0.4088(11) 0.6351(14) 0.5648(15) 0.095(5) Uiso 1 1 d D . . . .
C255 C 0.3675(12) 0.6438(15) 0.5434(12) 0.082(11) Uiso 1 1 d D . . . .
HV H 0.3656 0.6366 0.5156 0.099 Uiso 1 1 calc R . . . .
N74C N 0.3304(9) 0.6627(11) 0.5624(9) 0.069(7) Uiso 1 1 d D . . . .
C73C C 0.2893(12) 0.6693(14) 0.5378(13) 0.082(11) Uiso 1 1 d D . . . .
N24C N 0.4011(10) 0.6518(11) 0.6903(9) 0.067(7) Uiso 1 1 d . . . . .
C23C C 0.3876(10) 0.6566(14) 0.7280(11) 0.071(9) Uiso 1 1 d D . . . .
C25C C 0.3400(11) 0.6574(12) 0.7385(10) 0.066(8) Uiso 1 1 d D . . . .
HW H 0.3300 0.6610 0.7656 0.079 Uiso 1 1 calc R . . . .
N26C N 0.3088(8) 0.6529(10) 0.7079(8) 0.057(6) Uiso 1 1 d D . . . .
C27C C 0.2600(10) 0.6504(13) 0.7205(11) 0.074(9) Uiso 1 1 d D . . . .
C22C C 0.422(2) 0.666(2) 0.756(2) 0.117(18) Uiso 1 1 d . . . . .
HX H 0.4210 0.6759 0.7834 0.141 Uiso 1 1 calc R . . . .
C21C C 0.4653(13) 0.653(3) 0.727(3) 0.14(2) Uiso 1 1 d D . . . .
HY H 0.4970 0.6489 0.7345 0.166 Uiso 1 1 calc R . . . .
C20C C 0.4498(18) 0.6482(19) 0.6904(16) 0.095(13) Uiso 1 1 d . . . . .
N24 N 0.6034(15) 0.1618(14) 0.4400(13) 0.092(10) Uiso 1 1 d . . . . .
C20 C 0.5592(19) 0.1634(19) 0.4301(17) 0.098(14) Uiso 1 1 d . . . . .
C22 C 0.5902(18) 0.1991(19) 0.3798(17) 0.096(14) Uiso 1 1 d . . . . .
HZ H 0.5953 0.2112 0.3537 0.116 Uiso 1 1 calc R . . . .
C23 C 0.6304(16) 0.1813(16) 0.4108(14) 0.081(11) Uiso 1 1 d . . . . .
N24B N 0.3671(12) 0.6665(11) 0.3804(10) 0.072(8) Uiso 1 1 d D . . . .
C23B C 0.3403(17) 0.6871(16) 0.4119(14) 0.084(11) Uiso 1 1 d D . . . .
C22B C 0.370(3) 0.703(3) 0.445(3) 0.14(2) Uiso 1 1 d D . . . .
H22B H 0.3633 0.7211 0.4685 0.170 Uiso 1 1 calc R . . . .
C21B C 0.4143(19) 0.6831(18) 0.4301(14) 0.096(14) Uiso 1 1 d D . . . .
H21B H 0.4420 0.6801 0.4455 0.116 Uiso 1 1 calc R . . . .
C20B C 0.410(2) 0.669(2) 0.3901(15) 0.110(17) Uiso 1 1 d D . . . .
C67 C 0.6830(13) 0.1847(15) 0.6258(11) 0.078(10) Uiso 1 1 d . . . . .
C40B C 0.2379(16) 0.8552(17) 0.3855(18) 0.104(15) Uiso 1 1 d D . . . .
C39B C 0.2099(13) 0.8977(13) 0.3882(14) 0.079(10) Uiso 1 1 d D . . . .
H39B H 0.2262 0.9261 0.3854 0.095 Uiso 1 1 calc R . . . .
C38B C 0.1661(14) 0.9002(14) 0.3941(15) 0.087(12) Uiso 1 1 d D . . . .
H38B H 0.1531 0.9305 0.3939 0.104 Uiso 1 1 calc R . . . .
C37B C 0.1331(14) 0.8622(14) 0.4010(13) 0.080(10) Uiso 1 1 d D . . . .
H37B H 0.1006 0.8647 0.4067 0.095 Uiso 1 1 calc R . . . .
C35B C 0.1621(14) 0.8173(13) 0.3971(15) 0.088(12) Uiso 1 1 d D . . . .
C34B C 0.2065(14) 0.8132(13) 0.3899(15) 0.087(12) Uiso 1 1 d D . . . .
C66C C 0.3000(17) 0.7522(16) 0.5397(15) 0.086(12) Uiso 1 1 d . . . . .
H0AA H 0.3296 0.7462 0.5516 0.103 Uiso 1 1 calc R . . . .
C65C C 0.2876(15) 0.7988(15) 0.5332(13) 0.075(10) Uiso 1 1 d . . . . .
N41C N 0.3062(11) 0.8246(11) 0.7206(10) 0.071(8) Uiso 1 1 d . . . . .
C31 C 0.8229(17) 0.1917(16) 0.4364(14) 0.083(11) Uiso 1 1 d . . . . .
C27B C 0.2225(16) 0.6823(18) 0.3900(19) 0.107(16) Uiso 1 1 d D . . . .
C28B C 0.1872(15) 0.6455(14) 0.3854(16) 0.094(13) Uiso 1 1 d D . . . .
H28B H 0.1983 0.6158 0.3776 0.113 Uiso 1 1 calc R . . . .
C29B C 0.1433(15) 0.6494(15) 0.3909(17) 0.097(14) Uiso 1 1 d D . . . .
H29B H 0.1255 0.6217 0.3897 0.117 Uiso 1 1 calc R . . . .
C30B C 0.1172(17) 0.6922(18) 0.399(2) 0.13(2) Uiso 1 1 d D . . . .
H30B H 0.0846 0.6949 0.4039 0.157 Uiso 1 1 calc R . . . .
C31B C 0.1532(13) 0.7319(13) 0.3976(13) 0.079(10) Uiso 1 1 d D . . . .
C32B C 0.1982(14) 0.7289(13) 0.3935(14) 0.082(11) Uiso 1 1 d D . . . .
C13 C 0.691(2) 0.4445(12) 0.5388(16) 0.097(17) Uani 1 1 d . . . . .
C72B C 0.2866(14) 0.6382(15) 0.2010(13) 0.075(9) Uiso 1 1 d . . . . .
H72B H 0.3002 0.6105 0.2110 0.090 Uiso 1 1 calc R . . . .
C33C C 0.2563(13) 0.7407(12) 0.7278(11) 0.063(8) Uiso 1 1 d . . . . .
H1AA H 0.2893 0.7427 0.7249 0.076 Uiso 1 1 calc R . . . .
C60B C 0.2875(15) 0.8497(16) 0.2071(14) 0.081(10) Uiso 1 1 d . . . . .
C27 C 0.7492(15) 0.1544(16) 0.4377(14) 0.080(10) Uiso 1 1 d . . . . .
C40C C 0.2554(11) 0.8234(12) 0.7280(12) 0.069(9) Uiso 1 1 d D . . . .
C39C C 0.2326(15) 0.8623(15) 0.7373(16) 0.093(13) Uiso 1 1 d D . . . .
H2AA H 0.2487 0.8911 0.7381 0.112 Uiso 1 1 calc R . . . .
C38C C 0.1839(16) 0.8599(16) 0.7460(17) 0.101(14) Uiso 1 1 d D . . . .
H3AA H 0.1663 0.8876 0.7481 0.121 Uiso 1 1 calc R . . . .
C37C C 0.162(2) 0.8184(19) 0.751(2) 0.123(19) Uiso 1 1 d D . . . .
H4AA H 0.1312 0.8171 0.7610 0.148 Uiso 1 1 calc R . . . .
C35C C 0.1853(13) 0.7797(13) 0.7424(13) 0.074(9) Uiso 1 1 d D . . . .
C34C C 0.2317(13) 0.7773(12) 0.7323(13) 0.076(10) Uiso 1 1 d D . . . .
C39 C 0.798(2) 0.360(2) 0.4578(18) 0.104(15) Uiso 1 1 d . . . . .
H5AA H 0.7857 0.3901 0.4578 0.125 Uiso 1 1 calc R . . . .
C40 C 0.7704(14) 0.3260(14) 0.4547(13) 0.073(9) Uiso 1 1 d . . . . .
C63B C 0.2066(14) 0.8440(14) 0.1558(13) 0.075(9) Uiso 1 1 d . . . . .
H63B H 0.1796 0.8419 0.1393 0.090 Uiso 1 1 calc R . . . .
C68C C 0.2343(17) 0.7247(17) 0.5088(15) 0.086(12) Uiso 1 1 d . . . . .
C58C C 0.3897(18) 0.8450(18) 0.5601(17) 0.096(13) Uiso 1 1 d . . . . .
H6AA H 0.3937 0.8518 0.5324 0.116 Uiso 1 1 calc R . . . .
C15 C 0.478(5) 0.072(2) 0.441(4) 0.28(7) Uiso 1 1 d D . . . .
H7AA H 0.5096 0.0612 0.4465 0.427 Uiso 1 1 calc GR . . . .
H8AA H 0.4644 0.0546 0.4188 0.427 Uiso 1 1 calc GR . . . .
H9AA H 0.4585 0.0686 0.4650 0.427 Uiso 1 1 calc GR . . . .
C16 C 0.480(2) 0.1232(19) 0.4296(19) 0.14(2) Uiso 1 1 d D . . . .
H0BA H 0.4478 0.1362 0.4307 0.165 Uiso 1 1 calc R . . . .
H1BA H 0.4912 0.1260 0.4016 0.165 Uiso 1 1 calc R . . . .
C17 C 0.5126(12) 0.1523(12) 0.4578(9) 0.070(9) Uiso 1 1 d D . . . .
C254 C 0.480(2) 0.1917(18) 0.4742(18) 0.13(2) Uiso 1 1 d D . . . .
H2BA H 0.4832 0.2191 0.4566 0.151 Uiso 1 1 calc R . . . .
H3BA H 0.4474 0.1812 0.4733 0.151 Uiso 1 1 calc R . . . .
C222 C 0.492(5) 0.206(4) 0.517(3) 0.32(10) Uiso 1 1 d D . . . .
H4BA H 0.5143 0.1834 0.5289 0.485 Uiso 1 1 calc GR . . . .
H5BA H 0.4638 0.2066 0.5336 0.485 Uiso 1 1 calc GR . . . .
H6BA H 0.5069 0.2366 0.5174 0.485 Uiso 1 1 calc GR . . . .
C63C C 0.2253(17) 0.8443(17) 0.4971(15) 0.088(11) Uiso 1 1 d . . . . .
H7BA H 0.1988 0.8465 0.4800 0.106 Uiso 1 1 calc R . . . .
C64C C 0.2410(16) 0.8086(16) 0.5084(14) 0.083(11) Uiso 1 1 d . . . . .
C64B C 0.2327(16) 0.7991(16) 0.1722(14) 0.083(11) Uiso 1 1 d . . . . .
N41B N 0.2804(12) 0.8523(13) 0.3801(11) 0.078(8) Uiso 1 1 d . . . . .
C67C C 0.2748(18) 0.7180(17) 0.5310(16) 0.089(12) Uiso 1 1 d . . . . .
C62B C 0.2263(18) 0.8882(18) 0.1673(16) 0.092(13) Uiso 1 1 d . . . . .
H62B H 0.2104 0.9152 0.1587 0.110 Uiso 1 1 calc R . . . .
C28C C 0.2402(17) 0.6092(16) 0.7280(19) 0.106(16) Uiso 1 1 d D . . . .
H8BA H 0.2585 0.5818 0.7275 0.127 Uiso 1 1 calc R . . . .
C29C C 0.1916(15) 0.6074(15) 0.7368(16) 0.091(13) Uiso 1 1 d D . . . .
H9BA H 0.1751 0.5790 0.7339 0.110 Uiso 1 1 calc R . . . .
C30C C 0.169(2) 0.646(2) 0.749(2) 0.13(2) Uiso 1 1 d D . . . .
H0CA H 0.1399 0.6434 0.7636 0.154 Uiso 1 1 calc R . . . .
C31C C 0.1872(18) 0.6871(16) 0.741(2) 0.121(19) Uiso 1 1 d D . . . .
C32C C 0.2320(15) 0.6939(13) 0.7273(16) 0.090(12) Uiso 1 1 d D . . . .
C36 C 0.859(2) 0.229(2) 0.4386(19) 0.107(16) Uiso 1 1 d . . . . .
H1CA H 0.8910 0.2225 0.4362 0.128 Uiso 1 1 calc R . . . .
C50B C 0.4683(18) 0.8646(18) 0.3423(16) 0.093(13) Uiso 1 1 d . . . . .
C69B C 0.2203(18) 0.7548(16) 0.1609(17) 0.090(12) Uiso 1 1 d . . . . .
H69B H 0.1946 0.7516 0.1430 0.108 Uiso 1 1 calc R . . . .
N47B N 0.3817(10) 0.8565(12) 0.3669(9) 0.081(9) Uiso 1 1 d D . . . .
C43B C 0.3601(9) 0.8398(15) 0.4015(10) 0.080(10) Uiso 1 1 d D . . . .
C44B C 0.3960(12) 0.8271(16) 0.4277(9) 0.088(12) Uiso 1 1 d D . . . .
H44B H 0.3920 0.8170 0.4546 0.106 Uiso 1 1 calc R . . . .
C45B C 0.4384(11) 0.832(2) 0.4078(14) 0.12(2) Uiso 1 1 d D . . . .
H45B H 0.4683 0.8245 0.4185 0.150 Uiso 1 1 calc R . . . .
C46B C 0.4298(10) 0.849(2) 0.3697(13) 0.125(19) Uiso 1 1 d D . . . .
C33 C 0.7620(16) 0.2375(15) 0.4429(13) 0.078(10) Uiso 1 1 d . . . . .
H2CA H 0.7289 0.2402 0.4443 0.093 Uiso 1 1 calc R . . . .
N79 N 0.5693(12) 0.1351(17) 0.5186(10) 0.111(6) Uiso 1 1 d D . . . .
C77 C 0.4951(12) 0.1072(19) 0.5218(13) 0.111(6) Uiso 1 1 d D . . . .
H3CA H 0.4625 0.1038 0.5167 0.133 Uiso 1 1 calc R . . . .
C78 C 0.5284(13) 0.1271(16) 0.4965(10) 0.111(6) Uiso 1 1 d D . . . .
C17C C 0.486(2) 0.6473(17) 0.669(2) 0.120(8) Uiso 1 1 d D . . . .
C16C C 0.516(2) 0.6081(19) 0.668(2) 0.120(8) Uiso 1 1 d D . . . .
H4CA H 0.5405 0.6113 0.6886 0.144 Uiso 1 1 calc R . . . .
H5CA H 0.5323 0.6067 0.6412 0.144 Uiso 1 1 calc R . . . .
C148 C 0.488(2) 0.5619(19) 0.675(2) 0.120(8) Uiso 1 1 d D . . . .
H6CA H 0.4558 0.5696 0.6833 0.181 Uiso 1 1 calc GR . . . .
H7CA H 0.5031 0.5434 0.6954 0.181 Uiso 1 1 calc GR . . . .
H8CA H 0.4864 0.5442 0.6496 0.181 Uiso 1 1 calc GR . . . .
C36C C 0.1629(14) 0.7364(13) 0.7490(12) 0.068(8) Uiso 1 1 d . . . . .
H9CA H 0.1316 0.7367 0.7587 0.082 Uiso 1 1 calc R . . . .
C69 C 0.739(2) 0.140(2) 0.669(2) 0.119(18) Uiso 1 1 d . . . . .
H0DA H 0.7655 0.1404 0.6869 0.143 Uiso 1 1 calc R . . . .
C34 C 0.7889(16) 0.2794(16) 0.4432(14) 0.080(10) Uiso 1 1 d . . . . .
C61B C 0.2679(19) 0.8946(19) 0.1907(17) 0.096(13) Uiso 1 1 d . . . . .
H61B H 0.2818 0.9239 0.1954 0.115 Uiso 1 1 calc R . . . .
C29 C 0.816(2) 0.105(2) 0.424(2) 0.112(17) Uiso 1 1 d . . . . .
H1DA H 0.8282 0.0756 0.4175 0.135 Uiso 1 1 calc R . . . .
C42 C 0.6979(7) 0.3299(16) 0.4232(9) 0.084(11) Uiso 1 1 d D . . . .
H2DA H 0.7164 0.3252 0.3999 0.101 Uiso 1 1 calc R . . . .
C4C C 0.291(3) 0.543(2) 0.6415(14) 0.12(2) Uani 1 1 d . . . . .
C67B C 0.2823(14) 0.7189(14) 0.2013(12) 0.071(9) Uiso 1 1 d . . . . .
C70B C 0.2305(16) 0.6748(15) 0.1635(14) 0.080(10) Uiso 1 1 d . . . . .
H70B H 0.2028 0.6740 0.1477 0.096 Uiso 1 1 calc R . . . .
C66B C 0.298(2) 0.7666(18) 0.2108(17) 0.099(14) Uiso 1 1 d . . . . .
H66B H 0.3244 0.7700 0.2275 0.118 Uiso 1 1 calc R . . . .
C65B C 0.2759(14) 0.8078(14) 0.1969(12) 0.070(9) Uiso 1 1 d . . . . .
C71B C 0.2468(19) 0.636(2) 0.1698(17) 0.101(14) Uiso 1 1 d . . . . .
H71B H 0.2364 0.6085 0.1570 0.121 Uiso 1 1 calc R . . . .
C68B C 0.2420(15) 0.7152(16) 0.1734(14) 0.078(10) Uiso 1 1 d . . . . .
C73B C 0.3013(16) 0.6782(16) 0.2137(15) 0.084(11) Uiso 1 1 d . . . . .
C25 C 0.6791(13) 0.1765(13) 0.4119(12) 0.066(8) Uiso 1 1 d . . . . .
H3DA H 0.6974 0.1893 0.3909 0.080 Uiso 1 1 calc R . . . .
C9 C 0.7055(15) 0.2342(13) 0.5241(12) 0.074(6) Uani 1 1 d . U . . .
C36B C 0.1320(16) 0.7737(15) 0.4022(14) 0.080(10) Uiso 1 1 d . . . . .
H36B H 0.0996 0.7758 0.4084 0.096 Uiso 1 1 calc R . . . .
C33B C 0.2299(16) 0.7705(15) 0.3890(14) 0.081(11) Uiso 1 1 d . . . . .
H33B H 0.2628 0.7680 0.3859 0.097 Uiso 1 1 calc R . . . .
C25B C 0.2964(14) 0.6912(14) 0.4124(13) 0.074(9) Uiso 1 1 d . . . . .
H25B H 0.2824 0.7034 0.4360 0.089 Uiso 1 1 calc R . . . .
C71C C 0.2261(16) 0.6361(18) 0.4993(15) 0.088(11) Uiso 1 1 d . . . . .
H4DA H 0.2134 0.6091 0.4873 0.105 Uiso 1 1 calc R . . . .
C72 C 0.666(2) 0.150(3) 0.6134(19) 0.14(2) Uiso 1 1 d . . . . .
C71 C 0.6876(19) 0.099(2) 0.6241(17) 0.101(15) Uiso 1 1 d . . . . .
H5DA H 0.6805 0.0720 0.6094 0.122 Uiso 1 1 calc R . . . .
C61C C 0.2934(19) 0.8837(15) 0.5380(17) 0.099(14) Uiso 1 1 d D . . . .
H6DA H 0.3099 0.9102 0.5471 0.119 Uiso 1 1 calc R . . . .
C42B C 0.3138(16) 0.8442(16) 0.4049(14) 0.084(11) Uiso 1 1 d . . . . .
H42B H 0.3031 0.8405 0.4317 0.101 Uiso 1 1 calc R . . . .
C69C C 0.2187(16) 0.7665(15) 0.4961(14) 0.082(11) Uiso 1 1 d . . . . .
H7DA H 0.1925 0.7680 0.4786 0.099 Uiso 1 1 calc R . . . .
C30 C 0.8513(16) 0.1501(15) 0.4312(14) 0.081(10) Uiso 1 1 d . . . . .
H8DA H 0.8845 0.1489 0.4315 0.097 Uiso 1 1 calc R . . . .
C70C C 0.2058(19) 0.6782(18) 0.4916(17) 0.095(13) Uiso 1 1 d . . . . .
H9DA H 0.1771 0.6808 0.4773 0.115 Uiso 1 1 calc R . . . .
C28 C 0.7674(13) 0.1102(13) 0.4288(11) 0.062(8) Uiso 1 1 d . . . . .
H0EA H 0.7471 0.0845 0.4259 0.075 Uiso 1 1 calc R . . . .
C32 C 0.7793(16) 0.1964(16) 0.4410(14) 0.082(11) Uiso 1 1 d . . . . .
C62C C 0.2536(18) 0.8887(18) 0.5137(16) 0.093(13) Uiso 1 1 d . . . . .
H1EA H 0.2431 0.9189 0.5069 0.111 Uiso 1 1 calc R . . . .
C35 C 0.8423(15) 0.2760(15) 0.4447(13) 0.078(10) Uiso 1 1 d . . . . .
C66 C 0.7161(18) 0.184(2) 0.6511(14) 0.106(16) Uiso 1 1 d . . . . .
C68 C 0.664(2) 0.225(2) 0.6145(19) 0.115(17) Uiso 1 1 d . . . . .
H2EA H 0.6372 0.2262 0.5978 0.138 Uiso 1 1 calc R . . . .
C13C C 0.2943(18) 0.9440(14) 0.6748(16) 0.088(8) Uani 1 1 d . U . . .
C16B C 0.447(2) 0.593(2) 0.366(2) 0.113(17) Uiso 1 1 d . . . . .
H16A H 0.4754 0.5805 0.3534 0.136 Uiso 1 1 calc R . . . .
H16B H 0.4206 0.5873 0.3471 0.136 Uiso 1 1 calc R . . . .
C17B C 0.4515(16) 0.6363(17) 0.3702(15) 0.085(11) Uiso 1 1 d . . . . .
C18B C 0.492(2) 0.664(2) 0.376(2) 0.111(17) Uiso 1 1 d . . . . .
H18A H 0.5108 0.6543 0.3520 0.134 Uiso 1 1 calc R . . . .
H18B H 0.5072 0.6467 0.3983 0.134 Uiso 1 1 calc R . . . .
C37 C 0.8700(16) 0.3094(15) 0.4516(14) 0.079(10) Uiso 1 1 d . . . . .
H3EA H 0.9029 0.3048 0.4503 0.095 Uiso 1 1 calc R . . . .
N80B N 0.4051(16) 0.6697(19) 0.3097(17) 0.123(16) Uiso 1 1 d D . . . .
C79B C 0.4486(15) 0.6508(19) 0.3235(13) 0.102(14) Uiso 1 1 d D . . . .
C78B C 0.4844(15) 0.661(3) 0.2968(16) 0.15(3) Uiso 1 1 d D . . . .
H78B H 0.5168 0.6626 0.3028 0.174 Uiso 1 1 calc R . . . .
C77B C 0.4636(18) 0.668(2) 0.2590(14) 0.120(19) Uiso 1 1 d D . . . .
H77B H 0.4784 0.6681 0.2335 0.143 Uiso 1 1 calc R . . . .
C76B C 0.4159(17) 0.675(2) 0.2675(17) 0.13(2) Uiso 1 1 d D . . . .
C42C C 0.3344(16) 0.8143(16) 0.7493(15) 0.084(11) Uiso 1 1 d . . . . .
H4EA H 0.3230 0.8071 0.7753 0.101 Uiso 1 1 calc R . . . .
N57B N 0.4038(13) 0.8754(13) 0.2875(12) 0.081(9) Uiso 1 1 d . . . . .
C56B C 0.407(2) 0.885(2) 0.2456(19) 0.12(2) Uiso 1 1 d D . . . .
C55B C 0.451(2) 0.904(3) 0.240(3) 0.15(3) Uiso 1 1 d D . . . .
H55B H 0.4625 0.9163 0.2158 0.179 Uiso 1 1 calc R . . . .
C54B C 0.481(2) 0.902(2) 0.2817(18) 0.104(15) Uiso 1 1 d . . . . .
H54B H 0.5114 0.9119 0.2885 0.125 Uiso 1 1 calc R . . . .
C53B C 0.448(2) 0.882(2) 0.3022(17) 0.104(15) Uiso 1 1 d D . . . .
C38 C 0.8512(19) 0.354(2) 0.4616(17) 0.100(14) Uiso 1 1 d D . . . .
H5EA H 0.8708 0.3788 0.4700 0.120 Uiso 1 1 calc R . . . .
C72C C 0.2642(18) 0.6322(17) 0.5237(17) 0.098(14) Uiso 1 1 d D . . . .
H6EA H 0.2739 0.6021 0.5314 0.118 Uiso 1 1 calc R . . . .
C65 C 0.7380(16) 0.2236(16) 0.6679(13) 0.082(11) Uiso 1 1 d D . . . .
H7EA H 0.7624 0.2193 0.6869 0.098 Uiso 1 1 calc R . . . .
C61 C 0.6932(14) 0.3559(11) 0.6296(13) 0.123(19) Uiso 1 1 d D . . . .
H8EA H 0.6825 0.3851 0.6202 0.148 Uiso 1 1 calc R . . . .
C60 C 0.6721(12) 0.3155(14) 0.6162(11) 0.13(2) Uiso 1 1 d DG . . . .
C9H C 0.6877(12) 0.2728(11) 0.6299(11) 0.097(13) Uiso 1 1 d G . . . .
C64 C 0.7245(12) 0.2706(10) 0.6571(11) 0.090(12) Uiso 1 1 d G . . . .
C63 C 0.7456(11) 0.3110(13) 0.6706(10) 0.104(15) Uiso 1 1 d G . . . .
H9EA H 0.7708 0.3094 0.6892 0.125 Uiso 1 1 calc R . . . .
C62 C 0.7300(14) 0.3537(10) 0.6569(12) 0.117(18) Uiso 1 1 d G . . . .
H0FA H 0.7444 0.3813 0.6661 0.141 Uiso 1 1 calc R . . . .
C70 C 0.715(2) 0.100(2) 0.655(2) 0.118(18) Uiso 1 1 d . . . . .
H1FA H 0.7200 0.0719 0.6692 0.142 Uiso 1 1 calc R . . . .
C60C C 0.3084(15) 0.8401(14) 0.5487(14) 0.081(10) Uiso 1 1 d D . . . .
C58B C 0.360(2) 0.880(2) 0.221(2) 0.115(18) Uiso 1 1 d . . . . .
H58B H 0.3590 0.8936 0.1949 0.137 Uiso 1 1 calc R . . . .
C48C C 0.482(2) 0.859(2) 0.685(2) 0.124(19) Uiso 1 1 d D . . . .
C51C C 0.5299(15) 0.8519(15) 0.6961(15) 0.088(12) Uiso 1 1 d D . . . .
H2FA H 0.5362 0.8679 0.7218 0.106 Uiso 1 1 calc R . . . .
H3FA H 0.5504 0.8657 0.6754 0.106 Uiso 1 1 calc R . . . .
C52C C 0.542(3) 0.799(2) 0.701(3) 0.17(3) Uiso 1 1 d D . . . .
H4FA H 0.5300 0.7877 0.7265 0.257 Uiso 1 1 calc GR . . . .
H5FA H 0.5761 0.7949 0.7000 0.257 Uiso 1 1 calc GR . . . .
H6FA H 0.5276 0.7816 0.6789 0.257 Uiso 1 1 calc GR . . . .
U1B U 0.32146(6) 0.66400(4) 0.31977(5) 0.0751(4) Uani 1 1 d . . . . .
C49B C 0.496(3) 0.825(2) 0.318(2) 0.14(2) Uiso 1 1 d D . . . .
H49A H 0.5165 0.8090 0.3376 0.163 Uiso 1 1 calc R . . . .
H49B H 0.5166 0.8406 0.2987 0.163 Uiso 1 1 calc R . . . .
C180 C 0.468(3) 0.781(3) 0.291(3) 0.18(4) Uiso 1 1 d D . . . .
H18C H 0.4804 0.7800 0.2640 0.277 Uiso 1 1 calc GR . . . .
H18D H 0.4342 0.7876 0.2903 0.277 Uiso 1 1 calc GR . . . .
H18E H 0.4731 0.7514 0.3046 0.277 Uiso 1 1 calc GR . . . .
C19B C 0.511(2) 0.710(2) 0.383(2) 0.113(17) Uiso 1 1 d . . . . .
H19A H 0.5176 0.7243 0.3567 0.169 Uiso 1 1 calc GR . . . .
H19B H 0.5393 0.7079 0.3986 0.169 Uiso 1 1 calc GR . . . .
H19C H 0.4873 0.7283 0.3969 0.169 Uiso 1 1 calc GR . . . .
C50C C 0.474(2) 0.9144(19) 0.6944(15) 0.105(15) Uiso 1 1 d D . . . .
H7FA H 0.4941 0.9317 0.6757 0.126 Uiso 1 1 calc R . . . .
H8FA H 0.4411 0.9211 0.6862 0.126 Uiso 1 1 calc R . . . .
C49C C 0.480(3) 0.936(3) 0.7354(17) 0.14(2) Uiso 1 1 d D . . . .
H9FA H 0.4561 0.9244 0.7537 0.207 Uiso 1 1 calc GR . . . .
H0GA H 0.4777 0.9697 0.7332 0.207 Uiso 1 1 calc GR . . . .
H1GA H 0.5112 0.9278 0.7458 0.207 Uiso 1 1 calc GR . . . .
C15B C 0.436(3) 0.561(2) 0.409(2) 0.13(2) Uiso 1 1 d . . . . .
H15A H 0.4104 0.5755 0.4238 0.195 Uiso 1 1 calc GR . . . .
H15B H 0.4643 0.5605 0.4254 0.195 Uiso 1 1 calc GR . . . .
H15C H 0.4273 0.5295 0.4013 0.195 Uiso 1 1 calc GR . . . .
C51B C 0.499(2) 0.895(2) 0.366(3) 0.15(3) Uiso 1 1 d D . . . .
H51A H 0.5295 0.8979 0.3522 0.182 Uiso 1 1 calc R . . . .
H51B H 0.5043 0.8814 0.3926 0.182 Uiso 1 1 calc R . . . .
C52B C 0.475(3) 0.950(2) 0.372(3) 0.15(3) Uiso 1 1 d D . . . .
H52A H 0.4474 0.9481 0.3891 0.222 Uiso 1 1 calc GR . . . .
H52B H 0.4665 0.9626 0.3457 0.222 Uiso 1 1 calc GR . . . .
H52C H 0.4985 0.9703 0.3845 0.222 Uiso 1 1 calc GR . . . .
C0AA C 0.546(3) 0.193(3) 0.399(2) 0.13(2) Uiso 1 1 d . . . . .
H2GA H 0.5165 0.2060 0.3928 0.158 Uiso 1 1 calc R . . . .
C193 C 0.5196(14) 0.0929(17) 0.5568(12) 0.111(6) Uiso 1 1 d D . . . .
H3GA H 0.5094 0.0710 0.5761 0.133 Uiso 1 1 calc R . . . .
C105 C 0.511(2) 0.6926(18) 0.658(2) 0.120(8) Uiso 1 1 d D . . . .
H4GA H 0.4827 0.7125 0.6577 0.144 Uiso 1 1 calc R . . . .
H5GA H 0.5154 0.6856 0.6287 0.144 Uiso 1 1 calc R . . . .
C1AA C 0.547(2) 0.7319(19) 0.660(2) 0.120(8) Uiso 1 1 d D . . . .
H6GA H 0.5738 0.7245 0.6429 0.181 Uiso 1 1 calc GR . . . .
H7GA H 0.5573 0.7356 0.6878 0.181 Uiso 1 1 calc GR . . . .
H8GA H 0.5325 0.7608 0.6507 0.181 Uiso 1 1 calc GR . . . .


_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
U1C S8C 2.918(9) . ?
U1C S7C 2.854(10) . ?
U1C S6C 2.804(12) . ?
U1C S5C 2.818(13) . ?
U1C N80C 2.36(4) . ?
U1C N74C 2.63(3) . ?
U1C N24C 2.47(3) . ?
U1C N26C 2.46(3) . ?
U2C S8C 2.932(9) . ?
U2C S10C 2.838(11) . ?
U2C S12C 2.816(11) . ?
U2C S11C 2.809(12) . ?
U2C N57C 2.39(3) . ?
U2C N47C 2.46(3) . ?
U2C N59C 2.60(3) . ?
U2C N41C 2.55(3) . ?
U2B S9B 2.915(9) . ?
U2B S10B 2.856(11) . ?
U2B S11B 2.801(11) . ?
U2B S12B 2.831(11) . ?
U2B N59B 2.70(3) . ?
U2B N41B 2.55(4) . ?
U2B N47B 2.42(3) . ?
U2B N57B 2.46(4) . ?
U1 S7 2.808(14) . ?
U1 S8 2.923(10) . ?
U1 S6 2.800(13) . ?
U1 S5 2.819(12) . ?
U1 N73 2.71(5) . ?
U1 N26 2.54(3) . ?
U1 N24 2.45(4) . ?
U1 N79 2.34(3) . ?
U2 S10 2.882(13) . ?
U2 S8 2.938(10) . ?
U2 S12 2.773(13) . ?
U2 S11 2.828(14) . ?
U2 N41 2.55(4) . ?
U2 N57 2.38(3) . ?
U2 N59 2.50(4) . ?
U2 N47 2.49(3) . ?
S9B C8B 1.76(4) . ?
S9B U1B 2.936(9) . ?
C8B S10B 1.75(3) . ?
C8B S7B 1.64(4) . ?
S7B U1B 2.859(11) . ?
S8C C9C 1.75(4) . ?
C9C S10C 1.75(3) . ?
C9C S7C 1.65(4) . ?
S7 C9 1.63(4) . ?
S10 C9 1.78(4) . ?
S8 C9 1.69(5) . ?
S14B C13B 1.68(3) . ?
C13B S11B 1.65(3) . ?
C13B S12B 1.82(4) . ?
S6 C4 1.67(3) . ?
C4 S5 1.83(4) . ?
C4 S3 1.68(3) . ?
S12C C13C 1.70(5) . ?
S14C C13C 1.71(5) . ?
S6C C4C 1.56(6) . ?
S6B C4B 1.66(3) . ?
S6B U1B 2.844(12) . ?
C4B S5B 1.82(4) . ?
C4B S3B 1.68(3) . ?
S5B U1B 2.746(11) . ?
S11C C13C 1.75(6) . ?
S12 C13 1.58(6) . ?
S11 C13 1.71(5) . ?
S5C C4C 1.85(8) . ?
S3C C4C 1.79(8) . ?
S14 C13 1.76(4) . ?
N73 C74 1.325(13) . ?
N73 C72 1.38(9) . ?
C74 H 0.9500 . ?
C74 C75 1.397(13) . ?
C75 N79 1.400(10) . ?
C75 C193 1.40(2) . ?
N74B C75B 1.34(6) . ?
N74B C73B 1.51(6) . ?
N74B U1B 2.52(3) . ?
N41 C40 1.37(5) . ?
N41 C42 1.3200(14) . ?
N57C C53C 1.51(6) . ?
N57C C56C 1.41(6) . ?
C53C C54C 1.404(14) . ?
C53C C48C 1.38(8) . ?
C54C HA 0.9500 . ?
C54C C55C 1.402(14) . ?
C55C HB 0.9500 . ?
C55C C56C 1.394(14) . ?
C56C C58C 1.51(7) . ?
N57 C56 1.397(14) . ?
N57 C53 1.400(12) . ?
N59 C58 1.32(3) . ?
N59 C60 1.58(4) . ?
C58 HC 0.9500 . ?
C58 C56 1.40(3) . ?
C56 C55 1.398(14) . ?
C55 HD 0.9500 . ?
C55 C54 1.401(13) . ?
C54 HE 0.9500 . ?
C54 C53 1.397(12) . ?
C53 C48 1.511(13) . ?
N59B C60B 1.42(6) . ?
N59B C58B 1.23(7) . ?
N47C C43C 1.40(2) . ?
N47C C46C 1.39(2) . ?
C43C C44C 1.39(2) . ?
C43C C42C 1.45(6) . ?
C44C HF 0.9500 . ?
C44C C45C 1.39(2) . ?
C45C HG 0.9500 . ?
C45C C46C 1.39(2) . ?
C46C C48C 1.41(8) . ?
N59C C58C 1.42(6) . ?
N59C C60C 1.38(5) . ?
N47 C43 1.4000(14) . ?
N47 C46 1.3999(14) . ?
C43 C44 1.3899(14) . ?
C43 C42 1.3999(15) . ?
C44 HH 0.9500 . ?
C44 C45 1.3901(14) . ?
C45 HI 0.9500 . ?
C45 C46 1.3900(14) . ?
C46 C48 1.5102(14) . ?
C75B H75B 0.9500 . ?
C75B C76B 1.46(7) . ?
C52 HJ 0.9800 . ?
C52 HK 0.9800 . ?
C52 HL 0.9800 . ?
C52 C51 1.52(3) . ?
C51 HM 0.9900 . ?
C51 HN 0.9900 . ?
C51 C48 1.5702(15) . ?
C48 C49 1.5698(15) . ?
C49 HO 0.9900 . ?
C49 HP 0.9900 . ?
C49 C248 1.52(3) . ?
C248 HQ 0.9954 . ?
C248 HR 0.9944 . ?
C248 HS 0.9954 . ?
N26B C27B 1.29(6) . ?
N26B C25B 1.44(5) . ?
N26B U1B 2.59(3) . ?
N26 C27 1.46(5) . ?
N26 C25 1.20(5) . ?
N80C C79C 1.51(7) . ?
N80C C76C 1.35(7) . ?
C79C C118 1.38(6) . ?
C79C C17C 1.92(8) . ?
C118 HT 0.9500 . ?
C118 C77C 1.38(3) . ?
C77C HU 0.9500 . ?
C77C C76C 1.37(6) . ?
C76C C255 1.40(4) . ?
C255 HV 0.9500 . ?
C255 N74C 1.35(4) . ?
N74C C73C 1.45(4) . ?
C73C C67C 1.48(6) . ?
C73C C72C 1.37(3) . ?
N24C C23C 1.32(5) . ?
N24C C20C 1.39(6) . ?
C23C C25C 1.41(4) . ?
C23C C22C 1.39(8) . ?
C25C HW 0.9500 . ?
C25C N26C 1.36(4) . ?
N26C C27C 1.46(3) . ?
C27C C28C 1.34(5) . ?
C27C C32C 1.51(4) . ?
C22C HX 0.9500 . ?
C22C C21C 1.63(9) . ?
C21C HY 0.9500 . ?
C21C C20C 1.29(9) . ?
C20C C17C 1.27(8) . ?
N24 C20 1.31(7) . ?
N24 C23 1.36(6) . ?
C20 C17 1.65(6) . ?
C20 C0AA 1.40(9) . ?
C22 HZ 0.9500 . ?
C22 C23 1.63(7) . ?
C22 C0AA 1.42(9) . ?
C23 C25 1.40(6) . ?
N24B C23B 1.43(6) . ?
N24B C20B 1.27(7) . ?
N24B U1B 2.41(3) . ?
C23B C22B 1.48(10) . ?
C23B C25B 1.26(6) . ?
C22B H22B 0.9500 . ?
C22B C21B 1.48(9) . ?
C21B H21B 0.9500 . ?
C21B C20B 1.40(3) . ?
C20B C17B 1.65(7) . ?
C67 C72 1.19(8) . ?
C67 C66 1.27(7) . ?
C67 C68 1.35(7) . ?
C40B C39B 1.47(6) . ?
C40B C34B 1.52(5) . ?
C40B N41B 1.23(5) . ?
C39B H39B 0.9500 . ?
C39B C38B 1.27(5) . ?
C38B H38B 0.9500 . ?
C38B C37B 1.47(5) . ?
C37B H37B 0.9500 . ?
C37B C35B 1.55(5) . ?
C35B C34B 1.30(5) . ?
C35B C36B 1.53(6) . ?
C34B C33B 1.40(6) . ?
C66C H0AA 0.9500 . ?
C66C C65C 1.41(6) . ?
C66C C67C 1.26(6) . ?
C65C C64C 1.59(6) . ?
C65C C60C 1.43(6) . ?
N41C C40C 1.48(5) . ?
N41C C42C 1.28(6) . ?
C31 C36 1.49(7) . ?
C31 C30 1.46(6) . ?
C31 C32 1.26(6) . ?
C27B C28B 1.47(6) . ?
C27B C32B 1.52(5) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.27(5) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.47(5) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.54(5) . ?
C31B C32B 1.30(5) . ?
C31B C36B 1.36(6) . ?
C32B C33B 1.51(6) . ?
C72B H72B 0.9500 . ?
C72B C71B 1.54(7) . ?
C72B C73B 1.30(6) . ?
C33C H1AA 0.9500 . ?
C33C C34C 1.28(5) . ?
C33C C32C 1.52(5) . ?
C60B C61B 1.52(7) . ?
C60B C65B 1.30(6) . ?
C27 C28 1.41(6) . ?
C27 C32 1.49(6) . ?
C40C C39C 1.34(5) . ?
C40C C34C 1.50(4) . ?
C39C H2AA 0.9500 . ?
C39C C38C 1.42(5) . ?
C38C H3AA 0.9500 . ?
C38C C37C 1.36(6) . ?
C37C H4AA 0.9500 . ?
C37C C35C 1.33(6) . ?
C35C C34C 1.37(5) . ?
C35C C36C 1.42(5) . ?
C39 H5AA 0.9500 . ?
C39 C40 1.26(7) . ?
C39 C38 1.53(8) . ?
C40 C34 1.50(6) . ?
C63B H63B 0.9500 . ?
C63B C64B 1.59(6) . ?
C63B C62B 1.45(6) . ?
C68C C67C 1.39(7) . ?
C68C C69C 1.36(6) . ?
C68C C70C 1.67(7) . ?
C58C H6AA 0.9500 . ?
C15 H7AA 1.1416 . ?
C15 H8AA 1.1536 . ?
C15 H9AA 1.1379 . ?
C15 C16 1.52(4) . ?
C16 H0BA 0.9900 . ?
C16 H1BA 0.9900 . ?
C16 C17 1.57(3) . ?
C17 C254 1.565(12) . ?
C17 C78 1.55(2) . ?
C254 H2BA 0.9900 . ?
C254 H3BA 0.9900 . ?
C254 C222 1.54(4) . ?
C222 H4BA 1.1510 . ?
C222 H5BA 1.1517 . ?
C222 H6BA 1.1704 . ?
C63C H7BA 0.9500 . ?
C63C C64C 1.18(6) . ?
C63C C62C 1.62(7) . ?
C64C C69C 1.43(6) . ?
C64B C69B 1.38(6) . ?
C64B C65B 1.51(6) . ?
N41B C42B 1.28(6) . ?
C62B H62B 0.9500 . ?
C62B C61B 1.43(7) . ?
C28C H8BA 0.9500 . ?
C28C C29C 1.42(5) . ?
C29C H9BA 0.9500 . ?
C29C C30C 1.36(6) . ?
C30C H0CA 0.9500 . ?
C30C C31C 1.34(6) . ?
C31C C32C 1.37(5) . ?
C31C C36C 1.61(6) . ?
C36 H1CA 0.9500 . ?
C36 C35 1.45(7) . ?
C50B C46B 1.50(6) . ?
C50B C53B 1.54(8) . ?
C50B C49B 1.62(9) . ?
C50B C51B 1.47(8) . ?
C69B H69B 0.9500 . ?
C69B C68B 1.37(6) . ?
N47B C43B 1.393(13) . ?
N47B C46B 1.393(14) . ?
C43B C44B 1.396(13) . ?
C43B C42B 1.33(5) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.389(13) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.388(14) . ?
C33 H2CA 0.9500 . ?
C33 C34 1.44(6) . ?
C33 C32 1.29(6) . ?
N79 C78 1.401(10) . ?
C77 H3CA 0.9500 . ?
C77 C78 1.397(10) . ?
C77 C193 1.42(2) . ?
C17C C16C 1.42(6) . ?
C17C C105 1.53(3) . ?
C16C H4CA 0.9900 . ?
C16C H5CA 0.9900 . ?
C16C C148 1.58(6) . ?
C148 H6CA 0.9831 . ?
C148 H7CA 0.9831 . ?
C148 H8CA 0.9831 . ?
C36C H9CA 0.9500 . ?
C69 H0DA 0.9500 . ?
C69 C66 1.55(9) . ?
C69 C70 1.43(9) . ?
C34 C35 1.53(6) . ?
C61B H61B 0.9500 . ?
C29 H1DA 0.9500 . ?
C29 C30 1.67(7) . ?
C29 C28 1.39(7) . ?
C42 H2DA 0.9500 . ?
C67B C66B 1.48(7) . ?
C67B C68B 1.49(6) . ?
C67B C73B 1.36(6) . ?
C70B H70B 0.9500 . ?
C70B C71B 1.23(7) . ?
C70B C68B 1.26(6) . ?
C66B H66B 0.9500 . ?
C66B C65B 1.42(6) . ?
C71B H71B 0.9500 . ?
C25 H3DA 0.9500 . ?
C36B H36B 0.9500 . ?
C33B H33B 0.9500 . ?
C25B H25B 0.9500 . ?
C71C H4DA 0.9500 . ?
C71C C70C 1.37(7) . ?
C71C C72C 1.36(7) . ?
C72 C71 1.62(10) . ?
C71 H5DA 0.9500 . ?
C71 C70 1.30(9) . ?
C61C H6DA 0.9500 . ?
C61C C62C 1.40(7) . ?
C61C C60C 1.38(3) . ?
C42B H42B 0.9500 . ?
C69C H7DA 0.9500 . ?
C30 H8DA 0.9500 . ?
C70C H9DA 0.9500 . ?
C28 H0EA 0.9500 . ?
C62C H1EA 0.9500 . ?
C35 C37 1.27(6) . ?
C66 C65 1.42(7) . ?
C68 H2EA 0.9500 . ?
C68 C9H 1.61(7) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C16B C17B 1.27(7) . ?
C16B C15B 1.72(10) . ?
C17B C18B 1.42(7) . ?
C17B C79B 1.61(6) . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C18B C19B 1.45(8) . ?
C37 H3EA 0.9500 . ?
C37 C38 1.44(7) . ?
N80B C79B 1.43(3) . ?
N80B C76B 1.45(8) . ?
N80B U1B 2.42(5) . ?
C79B C78B 1.39(3) . ?
C78B H78B 0.9500 . ?
C78B C77B 1.41(3) . ?
C77B H77B 0.9500 . ?
C77B C76B 1.41(3) . ?
C42C H4EA 0.9500 . ?
N57B C56B 1.43(7) . ?
N57B C53B 1.37(7) . ?
C56B C55B 1.393(14) . ?
C56B C58B 1.57(8) . ?
C55B H55B 0.9500 . ?
C55B C54B 1.62(11) . ?
C54B H54B 0.9500 . ?
C54B C53B 1.29(8) . ?
C38 H5EA 0.9500 . ?
C72C H6EA 0.9500 . ?
C65 H7EA 0.9500 . ?
C65 C64 1.46(5) . ?
C61 H8EA 0.9500 . ?
C61 C60 1.3900 . ?
C61 C62 1.3900 . ?
C60 C9H 1.3900 . ?
C9H C64 1.3900 . ?
C64 C63 1.3900 . ?
C63 H9EA 0.9500 . ?
C63 C62 1.3900 . ?
C62 H0FA 0.9500 . ?
C70 H1FA 0.9500 . ?
C58B H58B 0.9500 . ?
C48C C51C 1.42(6) . ?
C48C C50C 1.65(8) . ?
C51C H2FA 0.9900 . ?
C51C H3FA 0.9900 . ?
C51C C52C 1.58(6) . ?
C52C H4FA 0.9800 . ?
C52C H5FA 0.9800 . ?
C52C H6FA 0.9800 . ?
C49B H49A 0.9900 . ?
C49B H49B 0.9900 . ?
C49B C180 1.73(8) . ?
C180 H18C 1.0017 . ?
C180 H18D 1.0018 . ?
C180 H18E 1.0005 . ?
C19B H19A 0.9802 . ?
C19B H19B 0.9802 . ?
C19B H19C 0.9802 . ?
C50C H7FA 0.9900 . ?
C50C H8FA 0.9900 . ?
C50C C49C 1.514(14) . ?
C49C H9FA 0.9800 . ?
C49C H0GA 0.9800 . ?
C49C H1GA 0.9800 . ?
C15B H15A 0.9836 . ?
C15B H15B 0.9834 . ?
C15B H15C 0.9836 . ?
C51B H51A 0.9900 . ?
C51B H51B 0.9900 . ?
C51B C52B 1.73(8) . ?
C52B H52A 0.9804 . ?
C52B H52B 0.9804 . ?
C52B H52C 0.9804 . ?
C0AA H2GA 0.9500 . ?
C193 H3GA 0.9500 . ?
C105 H4GA 0.9900 . ?
C105 H5GA 0.9900 . ?
C105 C1AA 1.53(3) . ?
C1AA H6GA 0.9800 . ?
C1AA H7GA 0.9800 . ?
C1AA H8GA 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
S7C U1C S8C 62.2(3) . . ?
S6C U1C S8C 135.2(3) . . ?
S6C U1C S7C 73.7(3) . . ?
S6C U1C S5C 63.3(4) . . ?
S5C U1C S8C 155.8(3) . . ?
S5C U1C S7C 128.3(4) . . ?
N80C U1C S8C 91.5(10) . . ?
N80C U1C S7C 134.4(10) . . ?
N80C U1C S6C 115.9(10) . . ?
N80C U1C S5C 91.3(10) . . ?
N80C U1C N74C 67.9(12) . . ?
N80C U1C N24C 73.1(13) . . ?
N80C U1C N26C 139.6(12) . . ?
N74C U1C S8C 83.0(7) . . ?
N74C U1C S7C 72.2(6) . . ?
N74C U1C S6C 76.4(7) . . ?
N74C U1C S5C 120.1(7) . . ?
N24C U1C S8C 78.9(8) . . ?
N24C U1C S7C 129.3(7) . . ?
N24C U1C S6C 140.8(8) . . ?
N24C U1C S5C 79.0(8) . . ?
N24C U1C N74C 136.3(10) . . ?
N26C U1C S8C 81.1(7) . . ?
N26C U1C S7C 76.0(6) . . ?
N26C U1C S6C 96.1(6) . . ?
N26C U1C S5C 81.3(7) . . ?
N26C U1C N74C 148.2(9) . . ?
N26C U1C N24C 66.5(9) . . ?
S10C U2C S8C 61.4(2) . . ?
S12C U2C S8C 156.8(3) . . ?
S12C U2C S10C 122.8(4) . . ?
S11C U2C S8C 131.2(3) . . ?
S11C U2C S10C 70.8(3) . . ?
S11C U2C S12C 62.6(4) . . ?
N57C U2C S8C 89.5(8) . . ?
N57C U2C S10C 136.3(8) . . ?
N57C U2C S12C 97.1(9) . . ?
N57C U2C S11C 121.8(8) . . ?
N57C U2C N47C 67.9(11) . . ?
N57C U2C N59C 69.6(10) . . ?
N57C U2C N41C 136.9(11) . . ?
N47C U2C S8C 86.8(10) . . ?
N47C U2C S10C 134.5(8) . . ?
N47C U2C S12C 75.2(11) . . ?
N47C U2C S11C 137.2(11) . . ?
N47C U2C N59C 135.7(11) . . ?
N47C U2C N41C 69.5(11) . . ?
N59C U2C S8C 80.7(7) . . ?
N59C U2C S10C 73.9(7) . . ?
N59C U2C S12C 122.4(7) . . ?
N59C U2C S11C 77.6(7) . . ?
N41C U2C S8C 81.3(8) . . ?
N41C U2C S10C 73.9(8) . . ?
N41C U2C S12C 78.7(8) . . ?
N41C U2C S11C 94.5(8) . . ?
N41C U2C N59C 147.6(10) . . ?
S10B U2B S9B 61.9(2) . . ?
S11B U2B S9B 136.5(3) . . ?
S11B U2B S10B 75.1(3) . . ?
S11B U2B S12B 62.5(3) . . ?
S12B U2B S9B 154.2(3) . . ?
S12B U2B S10B 128.2(3) . . ?
N59B U2B S9B 88.5(8) . . ?
N59B U2B S10B 75.0(8) . . ?
N59B U2B S11B 73.7(8) . . ?
N59B U2B S12B 116.4(8) . . ?
N41B U2B S9B 79.6(9) . . ?
N41B U2B S10B 73.5(8) . . ?
N41B U2B S11B 95.1(9) . . ?
N41B U2B S12B 81.6(9) . . ?
N41B U2B N59B 148.4(11) . . ?
N47B U2B S9B 81.0(9) . . ?
N47B U2B S10B 133.0(8) . . ?
N47B U2B S11B 138.6(9) . . ?
N47B U2B S12B 76.5(9) . . ?
N47B U2B N59B 135.0(10) . . ?
N47B U2B N41B 72.2(11) . . ?
N47B U2B N57B 69.4(11) . . ?
N57B U2B S9B 96.1(9) . . ?
N57B U2B S10B 137.7(9) . . ?
N57B U2B S11B 112.5(9) . . ?
N57B U2B S12B 87.8(9) . . ?
N57B U2B N59B 68.4(11) . . ?
N57B U2B N41B 141.5(12) . . ?
S7 U1 S8 61.2(3) . . ?
S7 U1 S5 126.3(4) . . ?
S6 U1 S7 70.2(3) . . ?
S6 U1 S8 131.3(4) . . ?
S6 U1 S5 62.9(3) . . ?
S5 U1 S8 156.5(4) . . ?
N73 U1 S7 72.7(7) . . ?
N73 U1 S8 85.6(11) . . ?
N73 U1 S6 76.9(10) . . ?
N73 U1 S5 117.6(11) . . ?
N26 U1 S7 76.6(7) . . ?
N26 U1 S8 80.9(8) . . ?
N26 U1 S6 91.6(8) . . ?
N26 U1 S5 80.0(8) . . ?
N26 U1 N73 149.3(10) . . ?
N24 U1 S7 129.0(10) . . ?
N24 U1 S8 79.1(10) . . ?
N24 U1 S6 140.4(10) . . ?
N24 U1 S5 80.7(10) . . ?
N24 U1 N73 137.9(13) . . ?
N24 U1 N26 65.9(12) . . ?
N79 U1 S7 135.7(10) . . ?
N79 U1 S8 95.4(12) . . ?
N79 U1 S6 118.4(11) . . ?
N79 U1 S5 90.6(12) . . ?
N79 U1 N73 68.2(11) . . ?
N79 U1 N26 140.2(11) . . ?
N79 U1 N24 74.5(12) . . ?
S10 U2 S8 60.9(3) . . ?
S12 U2 S10 129.5(4) . . ?
S12 U2 S8 158.5(4) . . ?
S12 U2 S11 61.6(4) . . ?
S11 U2 S10 72.8(4) . . ?
S11 U2 S8 133.6(4) . . ?
N41 U2 S10 69.9(8) . . ?
N41 U2 S8 84.8(10) . . ?
N41 U2 S12 115.9(10) . . ?
N41 U2 S11 77.0(8) . . ?
N57 U2 S10 132.2(11) . . ?
N57 U2 S8 83.9(13) . . ?
N57 U2 S12 76.0(14) . . ?
N57 U2 S11 134.0(13) . . ?
N57 U2 N41 142.2(12) . . ?
N57 U2 N59 66.5(12) . . ?
N57 U2 N47 70.3(11) . . ?
N59 U2 S10 74.5(8) . . ?
N59 U2 S8 77.4(10) . . ?
N59 U2 S12 87.4(10) . . ?
N59 U2 S11 93.3(9) . . ?
N59 U2 N41 144.4(10) . . ?
N47 U2 S10 134.3(7) . . ?
N47 U2 S8 89.5(10) . . ?
N47 U2 S12 91.0(9) . . ?
N47 U2 S11 124.2(9) . . ?
N47 U2 N41 73.6(8) . . ?
N47 U2 N59 135.8(10) . . ?
U2B S9B U1B 176.4(4) . . ?
C8B S9B U2B 90.2(11) . . ?
C8B S9B U1B 86.2(11) . . ?
S10B C8B S9B 115(2) . . ?
S7B C8B S9B 121.4(19) . . ?
S7B C8B S10B 123(2) . . ?
C8B S10B U2B 92.2(13) . . ?
C8B S7B U1B 90.9(12) . . ?
U1C S8C U2C 175.8(4) . . ?
C9C S8C U1C 85.7(12) . . ?
C9C S8C U2C 90.4(12) . . ?
S10C C9C S8C 115(2) . . ?
S7C C9C S8C 122.3(19) . . ?
S7C C9C S10C 123(2) . . ?
C9C S10C U2C 93.6(13) . . ?
C9C S7C U1C 89.7(12) . . ?
C9 S7 U1 90.4(18) . . ?
C9 S10 U2 91.5(16) . . ?
U1 S8 U2 176.7(5) . . ?
C9 S8 U1 85.2(13) . . ?
C9 S8 U2 91.5(13) . . ?
S14B C13B S12B 117.1(19) . . ?
S11B C13B S14B 128(2) . . ?
S11B C13B S12B 114.7(18) . . ?
C13B S11B U2B 93.6(14) . . ?
C13B S12B U2B 88.8(10) . . ?
C4 S6 U1 91.4(14) . . ?
S6 C4 S5 113.9(19) . . ?
S6 C4 S3 128(3) . . ?
S3 C4 S5 118(2) . . ?
C4 S5 U1 87.6(11) . . ?
C13C S12C U2C 89.4(16) . . ?
C4C S6C U1C 91(3) . . ?
C4B S6B U1B 91.6(14) . . ?
S6B C4B S5B 113.9(18) . . ?
S6B C4B S3B 129(3) . . ?
S3B C4B S5B 117(2) . . ?
C4B S5B U1B 91.4(10) . . ?
C13C S11C U2C 88.8(16) . . ?
C13 S12 U2 90.7(15) . . ?
C13 S11 U2 86.2(17) . . ?
C4C S5C U1C 84.7(19) . . ?
C74 N73 U1 104(2) . . ?
C74 N73 C72 119(4) . . ?
C72 N73 U1 135(3) . . ?
N73 C74 H 117.7 . . ?
N73 C74 C75 125(2) . . ?
C75 C74 H 117.6 . . ?
C74 C75 N79 119.5(19) . . ?
C193 C75 C74 133(2) . . ?
C193 C75 N79 107.9(17) . . ?
C75B N74B C73B 116(4) . . ?
C75B N74B U1B 118(3) . . ?
C73B N74B U1B 125(3) . . ?
C40 N41 U2 137(2) . . ?
C42 N41 U2 102(3) . . ?
C42 N41 C40 120(3) . . ?
C53C N57C U2C 137(2) . . ?
C56C N57C U2C 121(2) . . ?
C56C N57C C53C 103(3) . . ?
C54C C53C N57C 109(3) . . ?
C48C C53C N57C 125(4) . . ?
C48C C53C C54C 121(4) . . ?
C53C C54C HA 129.0 . . ?
C55C C54C C53C 102(3) . . ?
C55C C54C HA 129.0 . . ?
C54C C55C HB 123.0 . . ?
C56C C55C C54C 114(4) . . ?
C56C C55C HB 122.9 . . ?
N57C C56C C58C 116(4) . . ?
C55C C56C N57C 107(4) . . ?
C55C C56C C58C 130(4) . . ?
C56 N57 U2 122(2) . . ?
C56 N57 C53 106.9(18) . . ?
C53 N57 U2 131(3) . . ?
C58 N59 U2 114(3) . . ?
C58 N59 C60 119(3) . . ?
C60 N59 U2 125(2) . . ?
N59 C58 HC 118.3 . . ?
N59 C58 C56 123(3) . . ?
C56 C58 HC 118.3 . . ?
N57 C56 C58 113(3) . . ?
N57 C56 C55 109.1(17) . . ?
C55 C56 C58 138(3) . . ?
C56 C55 HD 126.6 . . ?
C56 C55 C54 106.9(15) . . ?
C54 C55 HD 126.5 . . ?
C55 C54 HE 126.0 . . ?
C53 C54 C55 108.1(15) . . ?
C53 C54 HE 125.9 . . ?
N57 C53 C48 135(3) . . ?
C54 C53 N57 108.4(17) . . ?
C54 C53 C48 116(3) . . ?
C60B N59B U2B 128(3) . . ?
C58B N59B U2B 109(4) . . ?
C58B N59B C60B 121(5) . . ?
C43C N47C U2C 110(2) . . ?
C46C N47C U2C 141(2) . . ?
C46C N47C C43C 109(2) . . ?
N47C C43C C42C 124(3) . . ?
C44C C43C N47C 108(2) . . ?
C44C C43C C42C 127(3) . . ?
C43C C44C HF 126.3 . . ?
C45C C44C C43C 107(3) . . ?
C45C C44C HF 126.3 . . ?
C44C C45C HG 125.3 . . ?
C44C C45C C46C 109(3) . . ?
C46C C45C HG 125.3 . . ?
N47C C46C C48C 122(4) . . ?
C45C C46C N47C 107(2) . . ?
C45C C46C C48C 131(4) . . ?
C58C N59C U2C 111(3) . . ?
C60C N59C U2C 133(3) . . ?
C60C N59C C58C 115(4) . . ?
C43 N47 U2 107.0(17) . . ?
C43 N47 C46 107.2(18) . . ?
C46 N47 U2 136(2) . . ?
N47 C43 C42 118(3) . . ?
C44 C43 N47 107(2) . . ?
C44 C43 C42 133(2) . . ?
C43 C44 HH 126.6 . . ?
C43 C44 C45 107(2) . . ?
C45 C44 HH 126.6 . . ?
C44 C45 HI 125.5 . . ?
C44 C45 C46 109(2) . . ?
C46 C45 HI 125.5 . . ?
N47 C46 C48 115(2) . . ?
C45 C46 N47 105(2) . . ?
C45 C46 C48 126(3) . . ?
N74B C75B H75B 123.1 . . ?
N74B C75B C76B 114(4) . . ?
C76B C75B H75B 123.1 . . ?
HJ C52 HK 109.5 . . ?
HJ C52 HL 109.5 . . ?
HK C52 HL 109.5 . . ?
C51 C52 HJ 109.7 . . ?
C51 C52 HK 109.8 . . ?
C51 C52 HL 109.0 . . ?
C52 C51 HM 109.0 . . ?
C52 C51 HN 109.3 . . ?
C52 C51 C48 113(4) . . ?
HM C51 HN 107.8 . . ?
C48 C51 HM 108.9 . . ?
C48 C51 HN 109.0 . . ?
C53 C48 C51 112(3) . . ?
C53 C48 C49 117(4) . . ?
C46 C48 C53 102(3) . . ?
C46 C48 C51 104(2) . . ?
C46 C48 C49 117(4) . . ?
C51 C48 C49 104(3) . . ?
C48 C49 HO 108.4 . . ?
C48 C49 HP 108.2 . . ?
HO C49 HP 107.4 . . ?
C248 C49 C48 115(3) . . ?
C248 C49 HO 108.6 . . ?
C248 C49 HP 108.6 . . ?
C49 C248 HQ 111.2 . . ?
C49 C248 HR 110.5 . . ?
C49 C248 HS 111.2 . . ?
HQ C248 HR 108.1 . . ?
HQ C248 HS 107.9 . . ?
HR C248 HS 107.9 . . ?
C27B N26B C25B 111(4) . . ?
C27B N26B U1B 144(4) . . ?
C25B N26B U1B 105(2) . . ?
C27 N26 U1 126(3) . . ?
C25 N26 U1 116(3) . . ?
C25 N26 C27 117(4) . . ?
C79C N80C U1C 132(3) . . ?
C76C N80C U1C 116(3) . . ?
C76C N80C C79C 109(3) . . ?
N80C C79C C17C 123(4) . . ?
C118 C79C N80C 103(3) . . ?
C118 C79C C17C 131(4) . . ?
C79C C118 HT 124.7 . . ?
C79C C118 C77C 110(4) . . ?
C77C C118 HT 124.9 . . ?
C118 C77C HU 124.9 . . ?
C76C C77C C118 110(4) . . ?
C76C C77C HU 125.1 . . ?
N80C C76C C77C 108(3) . . ?
N80C C76C C255 122(4) . . ?
C77C C76C C255 130(4) . . ?
C76C C255 HV 120.2 . . ?
N74C C255 C76C 120(3) . . ?
N74C C255 HV 120.1 . . ?
C255 N74C U1C 107(2) . . ?
C255 N74C C73C 115(3) . . ?
C73C N74C U1C 131(2) . . ?
N74C C73C C67C 116(3) . . ?
C72C C73C N74C 121(4) . . ?
C72C C73C C67C 123(4) . . ?
C23C N24C U1C 117(2) . . ?
C23C N24C C20C 107(3) . . ?
C20C N24C U1C 135(3) . . ?
N24C C23C C25C 121(3) . . ?
N24C C23C C22C 117(4) . . ?
C22C C23C C25C 121(4) . . ?
C23C C25C HW 121.7 . . ?
N26C C25C C23C 117(3) . . ?
N26C C25C HW 121.7 . . ?
C25C N26C U1C 118.4(19) . . ?
C25C N26C C27C 114(2) . . ?
C27C N26C U1C 127(2) . . ?
N26C C27C C32C 121(3) . . ?
C28C C27C N26C 120(3) . . ?
C28C C27C C32C 119(3) . . ?
C23C C22C HX 132.7 . . ?
C23C C22C C21C 95(5) . . ?
C21C C22C HX 132.7 . . ?
C22C C21C HY 125.3 . . ?
C20C C21C C22C 109(4) . . ?
C20C C21C HY 125.4 . . ?
C21C C20C N24C 110(4) . . ?
C17C C20C N24C 145(6) . . ?
C17C C20C C21C 105(5) . . ?
C20 N24 U1 136(4) . . ?
C20 N24 C23 111(4) . . ?
C23 N24 U1 113(3) . . ?
N24 C20 C17 129(5) . . ?
N24 C20 C0AA 118(6) . . ?
C0AA C20 C17 109(5) . . ?
C23 C22 HZ 126.3 . . ?
C0AA C22 HZ 126.3 . . ?
C0AA C22 C23 107(5) . . ?
N24 C23 C22 101(4) . . ?
N24 C23 C25 120(4) . . ?
C25 C23 C22 139(4) . . ?
C23B N24B U1B 110(3) . . ?
C20B N24B C23B 108(4) . . ?
C20B N24B U1B 138(3) . . ?
N24B C23B C22B 112(5) . . ?
C25B C23B N24B 126(4) . . ?
C25B C23B C22B 122(5) . . ?
C23B C22B H22B 131.8 . . ?
C23B C22B C21B 96(6) . . ?
C21B C22B H22B 131.9 . . ?
C22B C21B H21B 124.2 . . ?
C20B C21B C22B 111(6) . . ?
C20B C21B H21B 124.3 . . ?
N24B C20B C21B 110(5) . . ?
N24B C20B C17B 124(4) . . ?
C21B C20B C17B 119(5) . . ?
C72 C67 C66 121(6) . . ?
C72 C67 C68 119(6) . . ?
C66 C67 C68 120(5) . . ?
C39B C40B C34B 110(3) . . ?
N41B C40B C39B 127(4) . . ?
N41B C40B C34B 123(4) . . ?
C40B C39B H39B 116.7 . . ?
C38B C39B C40B 126(4) . . ?
C38B C39B H39B 116.8 . . ?
C39B C38B H38B 115.9 . . ?
C39B C38B C37B 128(4) . . ?
C37B C38B H38B 116.0 . . ?
C38B C37B H37B 127.2 . . ?
C38B C37B C35B 106(3) . . ?
C35B C37B H37B 127.1 . . ?
C34B C35B C37B 128(3) . . ?
C34B C35B C36B 120(4) . . ?
C36B C35B C37B 112(3) . . ?
C35B C34B C40B 122(3) . . ?
C35B C34B C33B 123(4) . . ?
C33B C34B C40B 115(4) . . ?
C65C C66C H0AA 117.6 . . ?
C67C C66C H0AA 117.6 . . ?
C67C C66C C65C 125(5) . . ?
C66C C65C C64C 117(4) . . ?
C66C C65C C60C 130(4) . . ?
C60C C65C C64C 113(4) . . ?
C40C N41C U2C 126(2) . . ?
C42C N41C U2C 115(3) . . ?
C42C N41C C40C 119(4) . . ?
C30 C31 C36 103(4) . . ?
C32 C31 C36 126(5) . . ?
C32 C31 C30 131(5) . . ?
N26B C27B C28B 125(4) . . ?
N26B C27B C32B 122(4) . . ?
C28B C27B C32B 110(3) . . ?
C27B C28B H28B 116.7 . . ?
C29B C28B C27B 126(4) . . ?
C29B C28B H28B 116.8 . . ?
C28B C29B H29B 116.4 . . ?
C28B C29B C30B 127(4) . . ?
C30B C29B H29B 116.6 . . ?
C29B C30B H30B 126.8 . . ?
C29B C30B C31B 106(3) . . ?
C31B C30B H30B 126.8 . . ?
C32B C31B C30B 128(3) . . ?
C32B C31B C36B 121(4) . . ?
C36B C31B C30B 111(4) . . ?
C31B C32B C27B 121(3) . . ?
C31B C32B C33B 123(4) . . ?
C33B C32B C27B 115(3) . . ?
S12 C13 S11 121(2) . . ?
S12 C13 S14 122(3) . . ?
S11 C13 S14 116(4) . . ?
C71B C72B H72B 120.2 . . ?
C73B C72B H72B 120.3 . . ?
C73B C72B C71B 120(4) . . ?
C34C C33C H1AA 120.5 . . ?
C34C C33C C32C 119(4) . . ?
C32C C33C H1AA 120.5 . . ?
N59B C60B C61B 109(4) . . ?
C65B C60B N59B 124(4) . . ?
C65B C60B C61B 128(4) . . ?
N26 C27 C32 123(4) . . ?
C28 C27 N26 114(4) . . ?
C28 C27 C32 123(4) . . ?
N41C C40C C34C 119(3) . . ?
C39C C40C N41C 120(3) . . ?
C39C C40C C34C 121(3) . . ?
C40C C39C H2AA 120.8 . . ?
C40C C39C C38C 119(4) . . ?
C38C C39C H2AA 120.6 . . ?
C39C C38C H3AA 119.7 . . ?
C37C C38C C39C 121(4) . . ?
C37C C38C H3AA 119.4 . . ?
C38C C37C H4AA 120.3 . . ?
C35C C37C C38C 119(5) . . ?
C35C C37C H4AA 120.3 . . ?
C37C C35C C34C 125(4) . . ?
C37C C35C C36C 119(4) . . ?
C34C C35C C36C 115(3) . . ?
C33C C34C C40C 118(3) . . ?
C33C C34C C35C 127(4) . . ?
C35C C34C C40C 114(3) . . ?
C40 C39 H5AA 118.4 . . ?
C40 C39 C38 123(5) . . ?
C38 C39 H5AA 118.3 . . ?
N41 C40 C34 120(4) . . ?
C39 C40 N41 120(4) . . ?
C39 C40 C34 120(4) . . ?
C64B C63B H63B 121.8 . . ?
C62B C63B H63B 121.9 . . ?
C62B C63B C64B 116(4) . . ?
C67C C68C C70C 118(4) . . ?
C69C C68C C67C 124(5) . . ?
C69C C68C C70C 117(4) . . ?
C56C C58C H6AA 120.3 . . ?
N59C C58C C56C 119(4) . . ?
N59C C58C H6AA 120.5 . . ?
H7AA C15 H8AA 89.0 . . ?
H7AA C15 H9AA 89.6 . . ?
H8AA C15 H9AA 88.5 . . ?
C16 C15 H7AA 125.5 . . ?
C16 C15 H8AA 126.9 . . ?
C16 C15 H9AA 125.4 . . ?
C15 C16 H0BA 108.9 . . ?
C15 C16 H1BA 109.3 . . ?
C15 C16 C17 113(4) . . ?
H0BA C16 H1BA 107.7 . . ?
C17 C16 H0BA 108.7 . . ?
C17 C16 H1BA 109.0 . . ?
C16 C17 C20 104(4) . . ?
C254 C17 C20 122(4) . . ?
C254 C17 C16 104(3) . . ?
C78 C17 C20 109(3) . . ?
C78 C17 C16 115(3) . . ?
C78 C17 C254 103(3) . . ?
C17 C254 H2BA 108.8 . . ?
C17 C254 H3BA 109.1 . . ?
H2BA C254 H3BA 107.8 . . ?
C222 C254 C17 113(3) . . ?
C222 C254 H2BA 109.7 . . ?
C222 C254 H3BA 108.5 . . ?
C254 C222 H4BA 126.4 . . ?
C254 C222 H5BA 126.5 . . ?
C254 C222 H6BA 128.2 . . ?
H4BA C222 H5BA 88.0 . . ?
H4BA C222 H6BA 87.7 . . ?
H5BA C222 H6BA 86.7 . . ?
C64C C63C H7BA 123.5 . . ?
C64C C63C C62C 113(5) . . ?
C62C C63C H7BA 123.3 . . ?
C63C C64C C65C 130(5) . . ?
C63C C64C C69C 119(5) . . ?
C69C C64C C65C 112(4) . . ?
C69B C64B C63B 123(4) . . ?
C69B C64B C65B 121(4) . . ?
C65B C64B C63B 116(4) . . ?
C40B N41B U2B 127(4) . . ?
C40B N41B C42B 131(5) . . ?
C42B N41B U2B 103(3) . . ?
C66C C67C C73C 123(5) . . ?
C66C C67C C68C 119(5) . . ?
C68C C67C C73C 117(4) . . ?
C63B C62B H62B 117.2 . . ?
C61B C62B C63B 126(5) . . ?
C61B C62B H62B 117.2 . . ?
C27C C28C H8BA 120.7 . . ?
C27C C28C C29C 119(4) . . ?
C29C C28C H8BA 120.4 . . ?
C28C C29C H9BA 119.9 . . ?
C30C C29C C28C 120(4) . . ?
C30C C29C H9BA 119.7 . . ?
C29C C30C H0CA 120.8 . . ?
C31C C30C C29C 118(5) . . ?
C31C C30C H0CA 120.9 . . ?
C30C C31C C32C 125(4) . . ?
C30C C31C C36C 126(4) . . ?
C32C C31C C36C 109(4) . . ?
C27C C32C C33C 120(3) . . ?
C31C C32C C27C 115(3) . . ?
C31C C32C C33C 123(4) . . ?
C31 C36 H1CA 121.0 . . ?
C35 C36 C31 118(5) . . ?
C35 C36 H1CA 121.1 . . ?
C46B C50B C53B 111(4) . . ?
C46B C50B C49B 117(5) . . ?
C53B C50B C49B 89(5) . . ?
C51B C50B C46B 107(5) . . ?
C51B C50B C53B 119(5) . . ?
C51B C50B C49B 114(5) . . ?
C64B C69B H69B 117.3 . . ?
C68B C69B C64B 125(5) . . ?
C68B C69B H69B 117.3 . . ?
C43B N47B U2B 110(2) . . ?
C43B N47B C46B 109.3(18) . . ?
C46B N47B U2B 137(2) . . ?
N47B C43B C44B 106.4(17) . . ?
C42B C43B N47B 118(3) . . ?
C42B C43B C44B 135(3) . . ?
C43B C44B H44B 125.7 . . ?
C45B C44B C43B 108.6(15) . . ?
C45B C44B H44B 125.7 . . ?
C44B C45B H45B 125.8 . . ?
C46B C45B C44B 108.4(16) . . ?
C46B C45B H45B 125.8 . . ?
N47B C46B C50B 130(4) . . ?
C45B C46B C50B 122(3) . . ?
C45B C46B N47B 107.0(17) . . ?
C34 C33 H2CA 117.6 . . ?
C32 C33 H2CA 117.6 . . ?
C32 C33 C34 125(4) . . ?
C75 N79 U1 115(2) . . ?
C75 N79 C78 107.2(14) . . ?
C78 N79 U1 133(2) . . ?
C78 C77 H3CA 126.9 . . ?
C78 C77 C193 106.2(17) . . ?
C193 C77 H3CA 126.9 . . ?
N79 C78 C17 127(3) . . ?
C77 C78 C17 120(3) . . ?
C77 C78 N79 108.5(16) . . ?
C20C C17C C79C 101(5) . . ?
C20C C17C C16C 122(5) . . ?
C20C C17C C105 120(6) . . ?
C16C C17C C79C 89(5) . . ?
C16C C17C C105 113(5) . . ?
C105 C17C C79C 103(4) . . ?
C17C C16C H4CA 109.4 . . ?
C17C C16C H5CA 109.5 . . ?
C17C C16C C148 111(4) . . ?
H4CA C16C H5CA 108.0 . . ?
C148 C16C H4CA 109.4 . . ?
C148 C16C H5CA 109.6 . . ?
C16C C148 H6CA 109.9 . . ?
C16C C148 H7CA 109.7 . . ?
C16C C148 H8CA 109.6 . . ?
H6CA C148 H7CA 109.2 . . ?
H6CA C148 H8CA 109.2 . . ?
H7CA C148 H8CA 109.2 . . ?
C35C C36C C31C 124(4) . . ?
C35C C36C H9CA 118.0 . . ?
C31C C36C H9CA 118.0 . . ?
C66 C69 H0DA 125.6 . . ?
C70 C69 H0DA 125.4 . . ?
C70 C69 C66 109(6) . . ?
C40 C34 C35 114(4) . . ?
C33 C34 C40 125(4) . . ?
C33 C34 C35 119(4) . . ?
C60B C61B H61B 123.4 . . ?
C62B C61B C60B 113(5) . . ?
C62B C61B H61B 123.6 . . ?
C30 C29 H1DA 119.8 . . ?
C28 C29 H1DA 120.0 . . ?
C28 C29 C30 120(5) . . ?
N41 C42 C43 134(3) . . ?
N41 C42 H2DA 112.8 . . ?
C43 C42 H2DA 112.7 . . ?
S6C C4C S5C 120(5) . . ?
S6C C4C S3C 126(5) . . ?
S3C C4C S5C 114(3) . . ?
C66B C67B C68B 115(4) . . ?
C73B C67B C66B 128(4) . . ?
C73B C67B C68B 116(4) . . ?
C71B C70B H70B 112.7 . . ?
C71B C70B C68B 135(5) . . ?
C68B C70B H70B 112.7 . . ?
C67B C66B H66B 117.3 . . ?
C65B C66B C67B 125(5) . . ?
C65B C66B H66B 117.2 . . ?
C60B C65B C64B 120(4) . . ?
C60B C65B C66B 126(4) . . ?
C66B C65B C64B 114(4) . . ?
C72B C71B H71B 124.6 . . ?
C70B C71B C72B 111(5) . . ?
C70B C71B H71B 124.5 . . ?
C69B C68B C67B 119(4) . . ?
C70B C68B C69B 125(5) . . ?
C70B C68B C67B 116(4) . . ?
C72B C73B N74B 118(4) . . ?
C72B C73B C67B 123(4) . . ?
C67B C73B N74B 119(4) . . ?
N26 C25 C23 121(4) . . ?
N26 C25 H3DA 119.3 . . ?
C23 C25 H3DA 119.3 . . ?
S7 C9 S10 121(3) . . ?
S7 C9 S8 123(3) . . ?
S8 C9 S10 116(2) . . ?
C35B C36B H36B 121.0 . . ?
C31B C36B C35B 118(4) . . ?
C31B C36B H36B 121.1 . . ?
C34B C33B C32B 114(4) . . ?
C34B C33B H33B 122.8 . . ?
C32B C33B H33B 122.8 . . ?
N26B C25B H25B 117.7 . . ?
C23B C25B N26B 125(4) . . ?
C23B C25B H25B 117.8 . . ?
C70C C71C H4DA 119.2 . . ?
C72C C71C H4DA 119.3 . . ?
C72C C71C C70C 122(5) . . ?
N73 C72 C71 107(6) . . ?
C67 C72 N73 128(7) . . ?
C67 C72 C71 122(7) . . ?
C72 C71 H5DA 123.7 . . ?
C70 C71 C72 113(6) . . ?
C70 C71 H5DA 123.6 . . ?
C62C C61C H6DA 120.0 . . ?
C60C C61C H6DA 120.2 . . ?
C60C C61C C62C 120(5) . . ?
N41B C42B C43B 134(4) . . ?
N41B C42B H42B 112.8 . . ?
C43B C42B H42B 112.8 . . ?
C68C C69C C64C 121(4) . . ?
C68C C69C H7DA 119.3 . . ?
C64C C69C H7DA 119.3 . . ?
C31 C30 C29 109(4) . . ?
C31 C30 H8DA 125.7 . . ?
C29 C30 H8DA 125.7 . . ?
C68C C70C H9DA 121.9 . . ?
C71C C70C C68C 116(5) . . ?
C71C C70C H9DA 121.9 . . ?
C27 C28 H0EA 120.6 . . ?
C29 C28 C27 119(4) . . ?
C29 C28 H0EA 120.3 . . ?
C31 C32 C27 118(4) . . ?
C31 C32 C33 119(5) . . ?
C33 C32 C27 122(4) . . ?
C63C C62C H1EA 119.4 . . ?
C61C C62C C63C 121(4) . . ?
C61C C62C H1EA 119.3 . . ?
C36 C35 C34 112(4) . . ?
C37 C35 C36 122(5) . . ?
C37 C35 C34 125(4) . . ?
C67 C66 C69 126(6) . . ?
C67 C66 C65 125(5) . . ?
C65 C66 C69 108(5) . . ?
C67 C68 H2EA 120.6 . . ?
C67 C68 C9H 119(5) . . ?
C9H C68 H2EA 120.3 . . ?
S12C C13C S14C 121(3) . . ?
S12C C13C S11C 116(3) . . ?
S14C C13C S11C 123(3) . . ?
H16A C16B H16B 107.3 . . ?
C17B C16B H16A 108.0 . . ?
C17B C16B H16B 108.1 . . ?
C17B C16B C15B 117(6) . . ?
C15B C16B H16A 108.2 . . ?
C15B C16B H16B 107.6 . . ?
C16B C17B C20B 122(5) . . ?
C16B C17B C18B 131(5) . . ?
C16B C17B C79B 99(5) . . ?
C18B C17B C20B 103(4) . . ?
C18B C17B C79B 92(4) . . ?
C79B C17B C20B 102(4) . . ?
C17B C18B H18A 100.6 . . ?
C17B C18B H18B 100.2 . . ?
C17B C18B C19B 146(6) . . ?
H18A C18B H18B 104.3 . . ?
C19B C18B H18A 100.6 . . ?
C19B C18B H18B 100.2 . . ?
C35 C37 H3EA 120.3 . . ?
C35 C37 C38 120(5) . . ?
C38 C37 H3EA 120.2 . . ?
C79B N80B C76B 100(4) . . ?
C79B N80B U1B 142(4) . . ?
C76B N80B U1B 111(3) . . ?
N80B C79B C17B 117(4) . . ?
C78B C79B C17B 129(4) . . ?
C78B C79B N80B 111(4) . . ?
C79B C78B H78B 126.4 . . ?
C79B C78B C77B 107(3) . . ?
C77B C78B H78B 126.5 . . ?
C78B C77B H77B 127.6 . . ?
C78B C77B C76B 105(3) . . ?
C76B C77B H77B 127.8 . . ?
N80B C76B C75B 127(5) . . ?
C77B C76B C75B 120(5) . . ?
C77B C76B N80B 113(3) . . ?
C43C C42C H4EA 121.0 . . ?
N41C C42C C43C 118(4) . . ?
N41C C42C H4EA 121.0 . . ?
C56B N57B U2B 115(3) . . ?
C53B N57B U2B 138(3) . . ?
C53B N57B C56B 106(4) . . ?
N57B C56B C58B 117(5) . . ?
C55B C56B N57B 104(6) . . ?
C55B C56B C58B 138(7) . . ?
C56B C55B H55B 124.3 . . ?
C56B C55B C54B 111(6) . . ?
C54B C55B H55B 124.7 . . ?
C55B C54B H54B 132.4 . . ?
C53B C54B C55B 95(5) . . ?
C53B C54B H54B 132.5 . . ?
N57B C53B C50B 127(5) . . ?
C54B C53B C50B 110(5) . . ?
C54B C53B N57B 123(5) . . ?
C39 C38 H5EA 121.7 . . ?
C37 C38 C39 117(5) . . ?
C37 C38 H5EA 121.7 . . ?
C73C C72C H6EA 118.1 . . ?
C71C C72C C73C 124(5) . . ?
C71C C72C H6EA 118.1 . . ?
C66 C65 H7EA 118.7 . . ?
C66 C65 C64 123(4) . . ?
C64 C65 H7EA 118.8 . . ?
C60 C61 H8EA 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H8EA 120.0 . . ?
C61 C60 N59 116(3) . . ?
C61 C60 C9H 120.0 . . ?
C9H C60 N59 123(3) . . ?
C60 C9H C68 121(3) . . ?
C60 C9H C64 120.0 . . ?
C64 C9H C68 119(3) . . ?
C9H C64 C65 114(3) . . ?
C63 C64 C65 126(3) . . ?
C63 C64 C9H 120.0 . . ?
C64 C63 H9EA 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H9EA 120.0 . . ?
C61 C62 H0FA 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H0FA 120.0 . . ?
C69 C70 H1FA 117.6 . . ?
C71 C70 C69 125(7) . . ?
C71 C70 H1FA 117.7 . . ?
N59C C60C C65C 122(3) . . ?
N59C C60C C61C 115(4) . . ?
C61C C60C C65C 123(4) . . ?
N59B C58B C56B 124(6) . . ?
N59B C58B H58B 118.2 . . ?
C56B C58B H58B 118.2 . . ?
C53C C48C C46C 117(5) . . ?
C53C C48C C51C 116(6) . . ?
C53C C48C C50C 108(5) . . ?
C46C C48C C51C 111(5) . . ?
C46C C48C C50C 100(5) . . ?
C51C C48C C50C 104(5) . . ?
C48C C51C H2FA 109.4 . . ?
C48C C51C H3FA 109.0 . . ?
C48C C51C C52C 112(4) . . ?
H2FA C51C H3FA 107.9 . . ?
C52C C51C H2FA 109.2 . . ?
C52C C51C H3FA 109.1 . . ?
C51C C52C H4FA 109.4 . . ?
C51C C52C H5FA 109.4 . . ?
C51C C52C H6FA 109.6 . . ?
H4FA C52C H5FA 109.5 . . ?
H4FA C52C H6FA 109.5 . . ?
H5FA C52C H6FA 109.5 . . ?
S7B U1B S9B 61.6(3) . . ?
S6B U1B S9B 130.9(3) . . ?
S6B U1B S7B 69.3(3) . . ?
S5B U1B S9B 159.9(4) . . ?
S5B U1B S7B 129.3(3) . . ?
S5B U1B S6B 62.9(3) . . ?
N74B U1B S9B 78.2(8) . . ?
N74B U1B S7B 76.0(8) . . ?
N74B U1B S6B 90.2(8) . . ?
N74B U1B S5B 88.0(8) . . ?
N74B U1B N26B 146.3(10) . . ?
N26B U1B S9B 83.2(8) . . ?
N26B U1B S7B 70.4(8) . . ?
N26B U1B S6B 81.0(8) . . ?
N26B U1B S5B 115.6(8) . . ?
N24B U1B S9B 88.0(8) . . ?
N24B U1B S7B 133.1(8) . . ?
N24B U1B S6B 128.9(8) . . ?
N24B U1B S5B 91.6(8) . . ?
N24B U1B N74B 135.0(11) . . ?
N24B U1B N26B 71.3(11) . . ?
N24B U1B N80B 65.1(15) . . ?
N80B U1B S9B 83.4(13) . . ?
N80B U1B S7B 135.9(12) . . ?
N80B U1B S6B 137.4(14) . . ?
N80B U1B S5B 78.2(13) . . ?
N80B U1B N74B 70.9(15) . . ?
N80B U1B N26B 134.6(16) . . ?
C50B C49B H49A 106.7 . . ?
C50B C49B H49B 106.3 . . ?
C50B C49B C180 123(6) . . ?
H49A C49B H49B 106.5 . . ?
C180 C49B H49A 106.8 . . ?
C180 C49B H49B 106.1 . . ?
C49B C180 H18C 111.5 . . ?
C49B C180 H18D 111.5 . . ?
C49B C180 H18E 110.8 . . ?
H18C C180 H18D 107.6 . . ?
H18C C180 H18E 107.7 . . ?
H18D C180 H18E 107.5 . . ?
C18B C19B H19A 109.3 . . ?
C18B C19B H19B 109.6 . . ?
C18B C19B H19C 109.6 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.4 . . ?
H19B C19B H19C 109.5 . . ?
C48C C50C H7FA 106.4 . . ?
C48C C50C H8FA 106.5 . . ?
H7FA C50C H8FA 106.5 . . ?
C49C C50C C48C 123(5) . . ?
C49C C50C H7FA 106.8 . . ?
C49C C50C H8FA 106.4 . . ?
C50C C49C H9FA 109.8 . . ?
C50C C49C H0GA 109.3 . . ?
C50C C49C H1GA 109.3 . . ?
H9FA C49C H0GA 109.5 . . ?
H9FA C49C H1GA 109.5 . . ?
H0GA C49C H1GA 109.5 . . ?
C16B C15B H15A 109.8 . . ?
C16B C15B H15B 109.4 . . ?
C16B C15B H15C 110.1 . . ?
H15A C15B H15B 109.2 . . ?
H15A C15B H15C 109.2 . . ?
H15B C15B H15C 109.1 . . ?
C50B C51B H51A 109.2 . . ?
C50B C51B H51B 109.1 . . ?
C50B C51B C52B 112(6) . . ?
H51A C51B H51B 107.8 . . ?
C52B C51B H51A 109.2 . . ?
C52B C51B H51B 108.9 . . ?
C51B C52B H52A 109.7 . . ?
C51B C52B H52B 109.5 . . ?
C51B C52B H52C 109.3 . . ?
H52A C52B H52B 109.4 . . ?
H52A C52B H52C 109.4 . . ?
H52B C52B H52C 109.4 . . ?
C20 C0AA C22 100(6) . . ?
C20 C0AA H2GA 130.0 . . ?
C22 C0AA H2GA 130.1 . . ?
C75 C193 C77 106.7(18) . . ?
C75 C193 H3GA 126.8 . . ?
C77 C193 H3GA 126.6 . . ?
C17C C105 H4GA 96.6 . . ?
C17C C105 H5GA 96.9 . . ?
C17C C105 C1AA 158(6) . . ?
H4GA C105 H5GA 103.5 . . ?
C1AA C105 H4GA 96.5 . . ?
C1AA C105 H5GA 96.8 . . ?
C105 C1AA H6GA 109.3 . . ?
C105 C1AA H7GA 109.4 . . ?
C105 C1AA H8GA 109.7 . . ?
H6GA C1AA H7GA 109.5 . . ?
H6GA C1AA H8GA 109.5 . . ?
H7GA C1AA H8GA 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
U1C S8C C9C S10C 179(3) . . . . ?
U1C S8C C9C S7C 3(3) . . . . ?
U1C S6C C4C S5C -13(3) . . . . ?
U1C S6C C4C S3C 168(3) . . . . ?
U1C S5C C4C S6C 13(3) . . . . ?
U1C S5C C4C S3C -168(3) . . . . ?
U1C N80C C79C C118 155(3) . . . . ?
U1C N80C C79C C17C -43(5) . . . . ?
U1C N80C C76C C77C -159(3) . . . . ?
U1C N80C C76C C255 17(5) . . . . ?
U1C N74C C73C C67C 97(4) . . . . ?
U1C N74C C73C C72C -80(5) . . . . ?
U1C N24C C23C C25C 0(5) . . . . ?
U1C N24C C23C C22C -174(4) . . . . ?
U1C N24C C20C C21C -176(4) . . . . ?
U1C N24C C20C C17C 16(11) . . . . ?
U1C N26C C27C C28C 84(5) . . . . ?
U1C N26C C27C C32C -99(4) . . . . ?
U2C S8C C9C S10C 1(3) . . . . ?
U2C S8C C9C S7C -175(3) . . . . ?
U2C S12C C13C S14C 163(3) . . . . ?
U2C S12C C13C S11C -18(2) . . . . ?
U2C S11C C13C S12C 18(2) . . . . ?
U2C S11C C13C S14C -163(3) . . . . ?
U2C N57C C53C C54C -164(3) . . . . ?
U2C N57C C53C C48C -8(8) . . . . ?
U2C N57C C56C C55C 171(3) . . . . ?
U2C N57C C56C C58C 18(5) . . . . ?
U2C N47C C43C C44C 171(3) . . . . ?
U2C N47C C43C C42C -22(6) . . . . ?
U2C N47C C46C C45C -167(5) . . . . ?
U2C N47C C46C C48C 7(8) . . . . ?
U2C N59C C58C C56C 17(5) . . . . ?
U2C N59C C60C C65C -96(5) . . . . ?
U2C N59C C60C C61C 83(5) . . . . ?
U2C N41C C40C C39C -84(5) . . . . ?
U2C N41C C40C C34C 107(4) . . . . ?
U2C N41C C42C C43C -2(5) . . . . ?
U2B S9B C8B S10B -5(3) . . . . ?
U2B S9B C8B S7B -180(3) . . . . ?
U2B N59B C60B C61B 98(4) . . . . ?
U2B N59B C60B C65B -88(5) . . . . ?
U2B N59B C58B C56B 28(7) . . . . ?
U2B N41B C42B C43B -4(7) . . . . ?
U2B N47B C43B C44B 169(3) . . . . ?
U2B N47B C43B C42B -18(5) . . . . ?
U2B N47B C46B C50B 31(10) . . . . ?
U2B N47B C46B C45B -161(4) . . . . ?
U2B N57B C56B C55B 161(5) . . . . ?
U2B N57B C56B C58B -10(7) . . . . ?
U2B N57B C53B C50B 31(9) . . . . ?
U2B N57B C53B C54B -154(5) . . . . ?
U1 S7 C9 S10 176(2) . . . . ?
U1 S7 C9 S8 2(2) . . . . ?
U1 S8 C9 S7 -2(2) . . . . ?
U1 S8 C9 S10 -176.6(19) . . . . ?
U1 S6 C4 S5 -19(3) . . . . ?
U1 S6 C4 S3 166(4) . . . . ?
U1 N73 C74 C75 -15(7) . . . . ?
U1 N73 C72 C67 79(7) . . . . ?
U1 N73 C72 C71 -84(6) . . . . ?
U1 N26 C27 C28 88(4) . . . . ?
U1 N26 C27 C32 -98(4) . . . . ?
U1 N26 C25 C23 -14(5) . . . . ?
U1 N24 C20 C17 2(9) . . . . ?
U1 N24 C20 C0AA 155(5) . . . . ?
U1 N24 C23 C22 -170(3) . . . . ?
U1 N24 C23 C25 17(5) . . . . ?
U1 N79 C78 C17 -50(8) . . . . ?
U1 N79 C78 C77 154(4) . . . . ?
U2 S10 C9 S7 -179(2) . . . . ?
U2 S10 C9 S8 -4(2) . . . . ?
U2 S8 C9 S7 178(2) . . . . ?
U2 S8 C9 S10 3.8(19) . . . . ?
U2 S12 C13 S11 -4(3) . . . . ?
U2 S12 C13 S14 -176(3) . . . . ?
U2 S11 C13 S12 4(3) . . . . ?
U2 S11 C13 S14 176(3) . . . . ?
U2 N41 C40 C39 -83(6) . . . . ?
U2 N41 C40 C34 106(5) . . . . ?
U2 N41 C42 C43 2(7) . . . . ?
U2 N57 C56 C58 0(8) . . . . ?
U2 N57 C56 C55 177(4) . . . . ?
U2 N57 C53 C54 -171(4) . . . . ?
U2 N57 C53 C48 -4(11) . . . . ?
U2 N59 C58 C56 15(8) . . . . ?
U2 N59 C60 C61 68(3) . . . . ?
U2 N59 C60 C9H -101(3) . . . . ?
U2 N47 C43 C44 171(3) . . . . ?
U2 N47 C43 C42 -23(5) . . . . ?
U2 N47 C46 C45 -163(3) . . . . ?
U2 N47 C46 C48 55(6) . . . . ?
S9B C8B S10B U2B 5(3) . . . . ?
S9B C8B S7B U1B 0(3) . . . . ?
S10B C8B S7B U1B -174(3) . . . . ?
S7B C8B S10B U2B 180(3) . . . . ?
S8C C9C S10C U2C -1(3) . . . . ?
S8C C9C S7C U1C -3(3) . . . . ?
S10C C9C S7C U1C -179(3) . . . . ?
S7C C9C S10C U2C 175(3) . . . . ?
S14B C13B S11B U2B -172(3) . . . . ?
S14B C13B S12B U2B 172(3) . . . . ?
S11B C13B S12B U2B -5(3) . . . . ?
S12B C13B S11B U2B 5(3) . . . . ?
S6 C4 S5 U1 19(3) . . . . ?
S3 C4 S5 U1 -165(3) . . . . ?
S6B C4B S5B U1B -4(3) . . . . ?
S3B C4B S5B U1B 172(3) . . . . ?
N73 C74 C75 N79 -7(10) . . . . ?
N73 C74 C75 C193 170(6) . . . . ?
N73 C72 C71 C70 -178(5) . . . . ?
C74 N73 C72 C67 -122(5) . . . . ?
C74 N73 C72 C71 75(6) . . . . ?
C74 C75 N79 U1 30(7) . . . . ?
C74 C75 N79 C78 -173(6) . . . . ?
C74 C75 C193 C77 165(7) . . . . ?
C75 N79 C78 C17 159(5) . . . . ?
C75 N79 C78 C77 3(7) . . . . ?
N74B C75B C76B N80B 4(9) . . . . ?
N74B C75B C76B C77B 171(5) . . . . ?
N41 C40 C34 C33 -16(7) . . . . ?
N41 C40 C34 C35 -177(4) . . . . ?
N57C C53C C54C C55C -20(6) . . . . ?
N57C C53C C48C C46C 35(8) . . . . ?
N57C C53C C48C C51C 168(5) . . . . ?
N57C C53C C48C C50C -76(7) . . . . ?
N57C C56C C58C N59C -24(7) . . . . ?
C53C N57C C56C C55C -15(5) . . . . ?
C53C N57C C56C C58C -168(4) . . . . ?
C53C C54C C55C C56C 11(7) . . . . ?
C53C C48C C51C C52C -78(7) . . . . ?
C53C C48C C50C C49C 178(6) . . . . ?
C54C C53C C48C C46C -171(5) . . . . ?
C54C C53C C48C C51C -38(8) . . . . ?
C54C C53C C48C C50C 78(6) . . . . ?
C54C C55C C56C N57C 3(6) . . . . ?
C54C C55C C56C C58C 151(5) . . . . ?
C55C C56C C58C N59C -169(5) . . . . ?
C56C N57C C53C C54C 23(5) . . . . ?
C56C N57C C53C C48C 180(5) . . . . ?
N57 C56 C55 C54 -7(8) . . . . ?
N57 C53 C48 C46 45(8) . . . . ?
N57 C53 C48 C51 156(7) . . . . ?
N57 C53 C48 C49 -84(8) . . . . ?
N59 C58 C56 N57 -10(9) . . . . ?
N59 C58 C56 C55 174(7) . . . . ?
N59 C60 C9H C68 -11(4) . . . . ?
N59 C60 C9H C64 169(4) . . . . ?
C58 N59 C60 C61 -94(5) . . . . ?
C58 N59 C60 C9H 97(5) . . . . ?
C58 C56 C55 C54 168(8) . . . . ?
C56 N57 C53 C54 0(8) . . . . ?
C56 N57 C53 C48 168(6) . . . . ?
C56 C55 C54 C53 7(8) . . . . ?
C55 C54 C53 N57 -5(8) . . . . ?
C55 C54 C53 C48 -175(5) . . . . ?
C54 C53 C48 C46 -148(5) . . . . ?
C54 C53 C48 C51 -37(7) . . . . ?
C54 C53 C48 C49 83(6) . . . . ?
C53 N57 C56 C58 -172(6) . . . . ?
C53 N57 C56 C55 4(8) . . . . ?
C53 C48 C49 C248 -26(8) . . . . ?
N59B C60B C61B C62B -173(4) . . . . ?
N59B C60B C65B C64B 174(4) . . . . ?
N59B C60B C65B C66B 2(7) . . . . ?
N47C C43C C44C C45C 0(6) . . . . ?
N47C C43C C42C N41C 17(7) . . . . ?
N47C C46C C48C C53C -34(8) . . . . ?
N47C C46C C48C C51C -170(5) . . . . ?
N47C C46C C48C C50C 82(6) . . . . ?
C43C N47C C46C C45C 6(6) . . . . ?
C43C N47C C46C C48C 179(5) . . . . ?
C43C C44C C45C C46C 3(7) . . . . ?
C44C C43C C42C N41C -178(5) . . . . ?
C44C C45C C46C N47C -5(7) . . . . ?
C44C C45C C46C C48C -178(6) . . . . ?
C45C C46C C48C C53C 138(6) . . . . ?
C45C C46C C48C C51C 2(9) . . . . ?
C45C C46C C48C C50C -107(7) . . . . ?
C46C N47C C43C C44C -4(6) . . . . ?
C46C N47C C43C C42C 164(4) . . . . ?
C46C C48C C51C C52C 58(8) . . . . ?
C46C C48C C50C C49C 56(7) . . . . ?
N47 C43 C44 C45 -8(6) . . . . ?
N47 C43 C42 N41 17(9) . . . . ?
N47 C46 C48 C53 -63(4) . . . . ?
N47 C46 C48 C51 -179(3) . . . . ?
N47 C46 C48 C49 66(5) . . . . ?
C43 N47 C46 C45 -23(5) . . . . ?
C43 N47 C46 C48 -166(3) . . . . ?
C43 C44 C45 C46 -7(6) . . . . ?
C44 C43 C42 N41 177(5) . . . . ?
C44 C45 C46 N47 19(5) . . . . ?
C44 C45 C46 C48 156(4) . . . . ?
C45 C46 C48 C53 164(5) . . . . ?
C45 C46 C48 C51 48(5) . . . . ?
C45 C46 C48 C49 -67(5) . . . . ?
C46 N47 C43 C44 20(5) . . . . ?
C46 N47 C43 C42 -175(4) . . . . ?
C46 C48 C49 C248 -147(6) . . . . ?
C75B N74B C73B C72B 90(5) . . . . ?
C75B N74B C73B C67B -97(5) . . . . ?
C52 C51 C48 C53 -65(6) . . . . ?
C52 C51 C48 C46 44(5) . . . . ?
C52 C51 C48 C49 167(5) . . . . ?
C51 C48 C49 C248 98(7) . . . . ?
N26B C27B C28B C29B -172(6) . . . . ?
N26B C27B C32B C31B 169(5) . . . . ?
N26B C27B C32B C33B -7(8) . . . . ?
N26 C27 C28 C29 176(4) . . . . ?
N26 C27 C32 C31 -175(4) . . . . ?
N26 C27 C32 C33 -4(7) . . . . ?
N80C C79C C118 C77C 2(2) . . . . ?
N80C C76C C255 N74C 7(6) . . . . ?
C79C N80C C76C C77C 3(3) . . . . ?
C79C N80C C76C C255 179(4) . . . . ?
C79C C118 C77C C76C 0(2) . . . . ?
C79C C17C C16C C148 -70(5) . . . . ?
C79C C17C C105 C1AA -152(16) . . . . ?
C118 C77C C76C N80C -2(3) . . . . ?
C118 C77C C76C C255 -178(5) . . . . ?
C77C C76C C255 N74C -178(4) . . . . ?
C76C N80C C79C C118 -3(2) . . . . ?
C76C N80C C79C C17C 159(4) . . . . ?
C76C C255 N74C U1C -23(5) . . . . ?
C76C C255 N74C C73C -179(4) . . . . ?
C255 N74C C73C C67C -115(4) . . . . ?
C255 N74C C73C C72C 68(6) . . . . ?
N74C C73C C67C C66C 12(7) . . . . ?
N74C C73C C67C C68C -177(4) . . . . ?
N74C C73C C72C C71C -178(4) . . . . ?
N24C C23C C25C N26C 0(6) . . . . ?
N24C C23C C22C C21C -13(6) . . . . ?
N24C C20C C17C C79C -24(10) . . . . ?
N24C C20C C17C C16C -119(9) . . . . ?
N24C C20C C17C C105 89(11) . . . . ?
C23C N24C C20C C21C -3(6) . . . . ?
C23C N24C C20C C17C -171(8) . . . . ?
C23C C25C N26C U1C 0(4) . . . . ?
C23C C25C N26C C27C 176(3) . . . . ?
C23C C22C C21C C20C 11(7) . . . . ?
C25C C23C C22C C21C 173(5) . . . . ?
C25C N26C C27C C28C -91(5) . . . . ?
C25C N26C C27C C32C 86(4) . . . . ?
N26C C27C C28C C29C -174(4) . . . . ?
N26C C27C C32C C33C -10(6) . . . . ?
N26C C27C C32C C31C -177(5) . . . . ?
C27C C28C C29C C30C -20(8) . . . . ?
C22C C23C C25C N26C 173(4) . . . . ?
C22C C21C C20C N24C -6(8) . . . . ?
C22C C21C C20C C17C 167(5) . . . . ?
C21C C20C C17C C79C 168(5) . . . . ?
C21C C20C C17C C16C 73(8) . . . . ?
C21C C20C C17C C105 -80(8) . . . . ?
C20C N24C C23C C25C -175(4) . . . . ?
C20C N24C C23C C22C 12(6) . . . . ?
C20C C17C C16C C148 32(9) . . . . ?
C20C C17C C105 C1AA 97(18) . . . . ?
N24 C20 C17 C16 -137(6) . . . . ?
N24 C20 C17 C254 105(6) . . . . ?
N24 C20 C17 C78 -14(7) . . . . ?
N24 C20 C0AA C22 20(8) . . . . ?
N24 C23 C25 N26 -2(7) . . . . ?
C20 N24 C23 C22 3(5) . . . . ?
C20 N24 C23 C25 -169(4) . . . . ?
C20 C17 C254 C222 -96(9) . . . . ?
C20 C17 C78 N79 37(6) . . . . ?
C20 C17 C78 C77 -169(5) . . . . ?
C22 C23 C25 N26 -171(5) . . . . ?
C23 N24 C20 C17 -169(5) . . . . ?
C23 N24 C20 C0AA -16(8) . . . . ?
C23 C22 C0AA C20 -16(6) . . . . ?
N24B C23B C22B C21B -8(6) . . . . ?
N24B C23B C25B N26B -5(8) . . . . ?
N24B C20B C17B C16B -47(8) . . . . ?
N24B C20B C17B C18B 155(6) . . . . ?
N24B C20B C17B C79B 61(7) . . . . ?
C23B N24B C20B C21B 10(7) . . . . ?
C23B N24B C20B C17B 161(5) . . . . ?
C23B C22B C21B C20B 13(7) . . . . ?
C22B C23B C25B N26B 176(5) . . . . ?
C22B C21B C20B N24B -16(8) . . . . ?
C22B C21B C20B C17B -169(5) . . . . ?
C21B C20B C17B C16B 101(7) . . . . ?
C21B C20B C17B C18B -56(7) . . . . ?
C21B C20B C17B C79B -151(5) . . . . ?
C20B N24B C23B C22B -1(6) . . . . ?
C20B N24B C23B C25B 180(5) . . . . ?
C20B C17B C18B C19B -22(12) . . . . ?
C20B C17B C79B N80B -23(6) . . . . ?
C20B C17B C79B C78B 135(7) . . . . ?
C67 C72 C71 C70 17(6) . . . . ?
C67 C66 C65 C64 -1(5) . . . . ?
C67 C68 C9H C60 174(3) . . . . ?
C67 C68 C9H C64 -6(6) . . . . ?
C40B C39B C38B C37B 3(9) . . . . ?
C40B C34B C33B C32B 180(4) . . . . ?
C40B N41B C42B C43B 179(6) . . . . ?
C39B C40B C34B C35B -3(7) . . . . ?
C39B C40B C34B C33B -178(4) . . . . ?
C39B C40B N41B U2B -74(7) . . . . ?
C39B C40B N41B C42B 102(7) . . . . ?
C39B C38B C37B C35B -4(7) . . . . ?
C38B C37B C35B C34B 1(7) . . . . ?
C38B C37B C35B C36B -178(4) . . . . ?
C37B C35B C34B C40B 2(8) . . . . ?
C37B C35B C34B C33B 177(5) . . . . ?
C37B C35B C36B C31B 177(4) . . . . ?
C35B C34B C33B C32B 5(7) . . . . ?
C34B C40B C39B C38B 1(8) . . . . ?
C34B C40B N41B U2B 105(6) . . . . ?
C34B C40B N41B C42B -79(8) . . . . ?
C34B C35B C36B C31B -2(7) . . . . ?
C66C C65C C64C C63C -175(5) . . . . ?
C66C C65C C64C C69C 0(6) . . . . ?
C66C C65C C60C N59C -5(8) . . . . ?
C66C C65C C60C C61C 177(5) . . . . ?
C65C C66C C67C C73C 179(5) . . . . ?
C65C C66C C67C C68C 9(8) . . . . ?
C65C C64C C69C C68C 7(6) . . . . ?
N41C C40C C39C C38C -177(4) . . . . ?
N41C C40C C34C C33C -2(6) . . . . ?
N41C C40C C34C C35C 175(4) . . . . ?
C31 C36 C35 C34 -6(7) . . . . ?
C31 C36 C35 C37 172(5) . . . . ?
C27B N26B C25B C23B 174(5) . . . . ?
C27B C28B C29B C30B 7(10) . . . . ?
C27B C32B C33B C34B 176(5) . . . . ?
C28B C27B C32B C31B 9(7) . . . . ?
C28B C27B C32B C33B -167(4) . . . . ?
C28B C29B C30B C31B 2(9) . . . . ?
C29B C30B C31B C32B -5(8) . . . . ?
C29B C30B C31B C36B 176(5) . . . . ?
C30B C31B C32B C27B -1(8) . . . . ?
C30B C31B C32B C33B 175(5) . . . . ?
C30B C31B C36B C35B -173(5) . . . . ?
C31B C32B C33B C34B 0(7) . . . . ?
C32B C27B C28B C29B -12(8) . . . . ?
C32B C31B C36B C35B 7(7) . . . . ?
C60B N59B C58B C56B -169(5) . . . . ?
C27 N26 C25 C23 -179(4) . . . . ?
C40C N41C C42C C43C 178(4) . . . . ?
C40C C39C C38C C37C 11(8) . . . . ?
C39C C40C C34C C33C -172(4) . . . . ?
C39C C40C C34C C35C 6(6) . . . . ?
C39C C38C C37C C35C -10(9) . . . . ?
C38C C37C C35C C34C 8(9) . . . . ?
C38C C37C C35C C36C 178(5) . . . . ?
C37C C35C C34C C33C 172(5) . . . . ?
C37C C35C C34C C40C -5(7) . . . . ?
C37C C35C C36C C31C -178(5) . . . . ?
C34C C33C C32C C27C 178(4) . . . . ?
C34C C33C C32C C31C -16(7) . . . . ?
C34C C40C C39C C38C -8(7) . . . . ?
C34C C35C C36C C31C -6(6) . . . . ?
C39 C40 C34 C33 173(5) . . . . ?
C39 C40 C34 C35 12(6) . . . . ?
C40 N41 C42 C43 175(5) . . . . ?
C40 C39 C38 C37 15(8) . . . . ?
C40 C34 C35 C36 172(4) . . . . ?
C40 C34 C35 C37 -6(7) . . . . ?
C63B C64B C69B C68B 179(4) . . . . ?
C63B C64B C65B C60B 7(6) . . . . ?
C63B C64B C65B C66B 180(4) . . . . ?
C63B C62B C61B C60B -7(7) . . . . ?
C58C N59C C60C C65C 99(5) . . . . ?
C58C N59C C60C C61C -83(5) . . . . ?
C15 C16 C17 C20 107(8) . . . . ?
C15 C16 C17 C254 -124(8) . . . . ?
C15 C16 C17 C78 -12(9) . . . . ?
C16 C17 C254 C222 146(9) . . . . ?
C16 C17 C78 N79 153(5) . . . . ?
C16 C17 C78 C77 -53(6) . . . . ?
C17 C20 C0AA C22 179(4) . . . . ?
C254 C17 C78 N79 -94(5) . . . . ?
C254 C17 C78 C77 60(6) . . . . ?
C63C C64C C69C C68C -178(5) . . . . ?
C64C C65C C60C N59C 169(4) . . . . ?
C64C C65C C60C C61C -9(6) . . . . ?
C64C C63C C62C C61C 2(7) . . . . ?
C64B C63B C62B C61B 3(7) . . . . ?
C64B C69B C68B C67B 0(8) . . . . ?
C64B C69B C68B C70B 179(5) . . . . ?
N41B C40B C39B C38B -180(6) . . . . ?
N41B C40B C34B C35B 177(5) . . . . ?
N41B C40B C34B C33B 2(8) . . . . ?
C67C C73C C72C C71C 6(8) . . . . ?
C67C C66C C65C C64C -7(7) . . . . ?
C67C C66C C65C C60C 166(5) . . . . ?
C67C C68C C69C C64C -7(8) . . . . ?
C67C C68C C70C C71C -3(7) . . . . ?
C62B C63B C64B C69B -174(5) . . . . ?
C62B C63B C64B C65B -2(6) . . . . ?
C28C C27C C32C C33C 167(5) . . . . ?
C28C C27C C32C C31C 0(7) . . . . ?
C28C C29C C30C C31C 21(9) . . . . ?
C29C C30C C31C C32C -13(11) . . . . ?
C29C C30C C31C C36C 173(6) . . . . ?
C30C C31C C32C C27C 2(10) . . . . ?
C30C C31C C32C C33C -164(6) . . . . ?
C30C C31C C36C C35C 175(6) . . . . ?
C32C C27C C28C C29C 9(7) . . . . ?
C32C C33C C34C C40C -173(4) . . . . ?
C32C C33C C34C C35C 10(7) . . . . ?
C32C C31C C36C C35C 0(7) . . . . ?
C36 C31 C30 C29 -176(4) . . . . ?
C36 C31 C32 C27 -180(5) . . . . ?
C36 C31 C32 C33 9(8) . . . . ?
C36 C35 C37 C38 -174(5) . . . . ?
C69B C64B C65B C60B 179(5) . . . . ?
C69B C64B C65B C66B -7(6) . . . . ?
N47B C43B C44B C45B -6(6) . . . . ?
N47B C43B C42B N41B 17(9) . . . . ?
C43B N47B C46B C50B -174(6) . . . . ?
C43B N47B C46B C45B -6(7) . . . . ?
C43B C44B C45B C46B 2(7) . . . . ?
C44B C43B C42B N41B -173(5) . . . . ?
C44B C45B C46B C50B 171(5) . . . . ?
C44B C45B C46B N47B 2(8) . . . . ?
C46B C50B C53B N57B -15(8) . . . . ?
C46B C50B C53B C54B 170(5) . . . . ?
C46B C50B C49B C180 49(9) . . . . ?
C46B C50B C51B C52B -77(7) . . . . ?
C46B N47B C43B C44B 7(6) . . . . ?
C46B N47B C43B C42B 179(5) . . . . ?
C33 C34 C35 C36 10(6) . . . . ?
C33 C34 C35 C37 -168(5) . . . . ?
N79 C75 C193 C77 -17(7) . . . . ?
C78 C17 C254 C222 26(9) . . . . ?
C78 C77 C193 C75 19(6) . . . . ?
C17C C79C C118 C77C -158(4) . . . . ?
C16C C17C C105 C1AA -58(19) . . . . ?
C36C C35C C34C C33C 1(7) . . . . ?
C36C C35C C34C C40C -176(4) . . . . ?
C36C C31C C32C C27C 177(4) . . . . ?
C36C C31C C32C C33C 10(8) . . . . ?
C69 C66 C65 C64 180(4) . . . . ?
C34 C33 C32 C31 -5(8) . . . . ?
C34 C33 C32 C27 -175(4) . . . . ?
C34 C35 C37 C38 4(7) . . . . ?
C61B C60B C65B C64B -13(7) . . . . ?
C61B C60B C65B C66B 175(5) . . . . ?
C42 N41 C40 C39 107(6) . . . . ?
C42 N41 C40 C34 -64(6) . . . . ?
C42 C43 C44 C45 -170(5) . . . . ?
C67B C66B C65B C60B 175(5) . . . . ?
C67B C66B C65B C64B 3(7) . . . . ?
C66B C67B C68B C69B -5(6) . . . . ?
C66B C67B C68B C70B 176(4) . . . . ?
C66B C67B C73B N74B 12(7) . . . . ?
C66B C67B C73B C72B -175(5) . . . . ?
C65B C60B C61B C62B 13(7) . . . . ?
C65B C64B C69B C68B 6(8) . . . . ?
C71B C72B C73B N74B 175(4) . . . . ?
C71B C72B C73B C67B 2(7) . . . . ?
C71B C70B C68B C69B 175(6) . . . . ?
C71B C70B C68B C67B -6(9) . . . . ?
C68B C67B C66B C65B 3(7) . . . . ?
C68B C67B C73B N74B -171(4) . . . . ?
C68B C67B C73B C72B 2(7) . . . . ?
C68B C70B C71B C72B 9(9) . . . . ?
C73B N74B C75B C76B -175(4) . . . . ?
C73B C72B C71B C70B -7(7) . . . . ?
C73B C67B C66B C65B -180(5) . . . . ?
C73B C67B C68B C69B 178(4) . . . . ?
C73B C67B C68B C70B -1(6) . . . . ?
C25 N26 C27 C28 -109(4) . . . . ?
C25 N26 C27 C32 65(6) . . . . ?
C36B C35B C34B C40B -179(5) . . . . ?
C36B C35B C34B C33B -4(8) . . . . ?
C36B C31B C32B C27B 178(5) . . . . ?
C36B C31B C32B C33B -7(7) . . . . ?
C25B N26B C27B C28B -128(6) . . . . ?
C25B N26B C27B C32B 75(6) . . . . ?
C25B C23B C22B C21B 172(5) . . . . ?
C72 N73 C74 C75 -180(7) . . . . ?
C72 C67 C66 C69 0(3) . . . . ?
C72 C67 C66 C65 -179(3) . . . . ?
C72 C67 C68 C9H -178(3) . . . . ?
C72 C71 C70 C69 -23(8) . . . . ?
C42B C43B C44B C45B -176(6) . . . . ?
C69C C68C C67C C73C -173(5) . . . . ?
C69C C68C C67C C66C -1(8) . . . . ?
C69C C68C C70C C71C 170(5) . . . . ?
C30 C31 C36 C35 -179(5) . . . . ?
C30 C31 C32 C27 -5(8) . . . . ?
C30 C31 C32 C33 -176(5) . . . . ?
C30 C29 C28 C27 2(7) . . . . ?
C70C C68C C67C C73C 0(7) . . . . ?
C70C C68C C67C C66C 171(5) . . . . ?
C70C C68C C69C C64C -179(4) . . . . ?
C70C C71C C72C C73C -10(9) . . . . ?
C28 C27 C32 C31 -1(7) . . . . ?
C28 C27 C32 C33 169(4) . . . . ?
C28 C29 C30 C31 -7(7) . . . . ?
C32 C31 C36 C35 -3(8) . . . . ?
C32 C31 C30 C29 9(7) . . . . ?
C32 C27 C28 C29 2(7) . . . . ?
C32 C33 C34 C40 -165(5) . . . . ?
C32 C33 C34 C35 -5(7) . . . . ?
C62C C63C C64C C65C -7(8) . . . . ?
C62C C63C C64C C69C 179(4) . . . . ?
C62C C61C C60C N59C -173(4) . . . . ?
C62C C61C C60C C65C 6(8) . . . . ?
C35 C37 C38 C39 -8(7) . . . . ?
C66 C67 C72 N73 -167(5) . . . . ?
C66 C67 C72 C71 -6(3) . . . . ?
C66 C67 C68 C9H 7(6) . . . . ?
C66 C69 C70 C71 17(8) . . . . ?
C66 C65 C64 C9H 2(5) . . . . ?
C66 C65 C64 C63 -177(3) . . . . ?
C68 C67 C72 N73 17(5) . . . . ?
C68 C67 C72 C71 178(4) . . . . ?
C68 C67 C66 C69 176(4) . . . . ?
C68 C67 C66 C65 -4(5) . . . . ?
C68 C9H C64 C65 1(4) . . . . ?
C68 C9H C64 C63 180(4) . . . . ?
C16B C17B C18B C19B -177(9) . . . . ?
C16B C17B C79B N80B 102(6) . . . . ?
C16B C17B C79B C78B -100(8) . . . . ?
C17B C79B C78B C77B 176(6) . . . . ?
C18B C17B C79B N80B -127(5) . . . . ?
C18B C17B C79B C78B 32(8) . . . . ?
N80B C79B C78B C77B -25(8) . . . . ?
C79B C17B C18B C19B 80(11) . . . . ?
C79B N80B C76B C75B 158(6) . . . . ?
C79B N80B C76B C77B -9(8) . . . . ?
C79B C78B C77B C76B 17(8) . . . . ?
C78B C77B C76B C75B -173(6) . . . . ?
C78B C77B C76B N80B -4(8) . . . . ?
C76B N80B C79B C17B -177(5) . . . . ?
C76B N80B C79B C78B 20(7) . . . . ?
C42C C43C C44C C45C -167(5) . . . . ?
C42C N41C C40C C39C 96(5) . . . . ?
C42C N41C C40C C34C -73(5) . . . . ?
N57B C56B C55B C54B 5(8) . . . . ?
N57B C56B C58B N59B -15(10) . . . . ?
C56B N57B C53B C50B -163(6) . . . . ?
C56B N57B C53B C54B 12(8) . . . . ?
C56B C55B C54B C53B 1(8) . . . . ?
C55B C56B C58B N59B 178(8) . . . . ?
C55B C54B C53B C50B 168(5) . . . . ?
C55B C54B C53B N57B -8(7) . . . . ?
C53B C50B C46B N47B -13(9) . . . . ?
C53B C50B C46B C45B 180(6) . . . . ?
C53B C50B C49B C180 -64(8) . . . . ?
C53B C50B C51B C52B 49(8) . . . . ?
C53B N57B C56B C55B -9(7) . . . . ?
C53B N57B C56B C58B -180(5) . . . . ?
C38 C39 C40 N41 172(5) . . . . ?
C38 C39 C40 C34 -17(8) . . . . ?
C72C C73C C67C C66C -172(5) . . . . ?
C72C C73C C67C C68C -1(7) . . . . ?
C72C C71C C70C C68C 8(7) . . . . ?
C65 C64 C63 C62 178(4) . . . . ?
C61 C60 C9H C68 -180(4) . . . . ?
C61 C60 C9H C64 0.0 . . . . ?
C60 N59 C58 C56 178(5) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C60 C9H C64 C65 -178(3) . . . . ?
C60 C9H C64 C63 0.0 . . . . ?
C9H C64 C63 C62 0.0 . . . . ?
C64 C63 C62 C61 0.0 . . . . ?
C62 C61 C60 N59 -169(3) . . . . ?
C62 C61 C60 C9H 0.0 . . . . ?
C70 C69 C66 C67 -4(6) . . . . ?
C70 C69 C66 C65 176(4) . . . . ?
C60C N59C C58C C56C -174(4) . . . . ?
C60C C65C C64C C63C 11(7) . . . . ?
C60C C65C C64C C69C -175(4) . . . . ?
C60C C61C C62C C63C -1(8) . . . . ?
C58B N59B C60B C61B -61(6) . . . . ?
C58B N59B C60B C65B 113(6) . . . . ?
C58B C56B C55B C54B 173(8) . . . . ?
C48C C53C C54C C55C -178(5) . . . . ?
C51C C48C C50C C49C -59(8) . . . . ?
U1B S9B C8B S10B 175(3) . . . . ?
U1B S9B C8B S7B 0(3) . . . . ?
U1B S6B C4B S5B 4(3) . . . . ?
U1B S6B C4B S3B -172(3) . . . . ?
U1B N74B C75B C76B -8(6) . . . . ?
U1B N74B C73B C72B -76(5) . . . . ?
U1B N74B C73B C67B 98(4) . . . . ?
U1B N26B C27B C28B 61(9) . . . . ?
U1B N26B C27B C32B -96(6) . . . . ?
U1B N26B C25B C23B -11(5) . . . . ?
U1B N24B C23B C22B -161(4) . . . . ?
U1B N24B C23B C25B 19(6) . . . . ?
U1B N24B C20B C21B 162(3) . . . . ?
U1B N24B C20B C17B -47(9) . . . . ?
U1B N80B C79B C17B -34(9) . . . . ?
U1B N80B C79B C78B 163(6) . . . . ?
U1B N80B C76B C75B 1(8) . . . . ?
U1B N80B C76B C77B -166(5) . . . . ?
C49B C50B C46B N47B -113(7) . . . . ?
C49B C50B C46B C45B 81(8) . . . . ?
C49B C50B C53B N57B 103(6) . . . . ?
C49B C50B C53B C54B -72(6) . . . . ?
C49B C50B C51B C52B 152(6) . . . . ?
C50C C48C C51C C52C 165(6) . . . . ?
C15B C16B C17B C20B -58(8) . . . . ?
C15B C16B C17B C18B 93(8) . . . . ?
C15B C16B C17B C79B -168(5) . . . . ?
C51B C50B C46B N47B 118(7) . . . . ?
C51B C50B C46B C45B -49(8) . . . . ?
C51B C50B C53B N57B -140(6) . . . . ?
C51B C50B C53B C54B 45(7) . . . . ?
C51B C50B C49B C180 175(7) . . . . ?
C0AA C20 C17 C16 68(5) . . . . ?
C0AA C20 C17 C254 -50(6) . . . . ?
C0AA C20 C17 C78 -169(5) . . . . ?
C0AA C22 C23 N24 9(6) . . . . ?
C0AA C22 C23 C25 179(6) . . . . ?
C193 C75 N79 U1 -148(4) . . . . ?
C193 C75 N79 C78 9(7) . . . . ?
C193 C77 C78 C17 -172(4) . . . . ?
C193 C77 C78 N79 -14(6) . . . . ?
C105 C17C C16C C148 -174(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_SHFSU01_shelxl              
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: Poor quality data has not allowed for convergance of the structure. Structure is shown only for connectivity
;
_vrf_RFACG01_shelxl              
;
PROBLEM: The value of the R factor is > 0.15
RESPONSE: Poor quality data has not allowed for convergance of the structure. Structure is shown only for connectivity
;
_vrf_RFACR01_shelxl              
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: Poor quality data has not allowed for convergance of the structure. Structure is shown only for connectivity
;
_vrf_RINTA01_shelxl              
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Poor quality data has not allowed for convergance of the structure. Structure is shown only for connectivity
;
_vrf_PLAT080_shelxl              
;
PROBLEM: Maximum Shift/Error ............................       1.41 Why ? 
RESPONSE: Poor quality data has not allowed for convergance of the structure. Structure is shown only for connectivity
;
_vrf_PLAT201_shelxl              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......        198 Report
RESPONSE: Poor quality data has meant that ligand atoms cannot be suitably refined anisotropically. Structure is shown only for connectivity
;
_vrf_PLAT234_shelxl              
;
PROBLEM: Large Hirshfeld Difference S5B    --  C4B     ..       0.41 Ang.  
RESPONSE: Poor quality data means that light atoms have been difficult to discern close to heavier S atoms.
;
_vrf_PLAT369_shelxl              
;
PROBLEM: Long    C(sp2)-C(sp2) Bond  C29    -   C30    ..       1.67 Ang.  
RESPONSE: Poor quality data means ligand has been unable to be refined adequately
;
_vrf_PLAT410_shelxl              
;
PROBLEM: Short Intra H...H Contact  H18A   ..  H78B    ..       1.67 Ang.  
RESPONSE: Poor quality data means ligand has been unable to be refined adequately. Likely disorder in Ethyl substituents. 
;
_vrf_PLAT412_shelxl              
;
PROBLEM: Short Intra XH3 .. XHn     H6FA   ..  H7GA    ..       1.61 Ang.  
RESPONSE: Poor quality data means ligand has been unable to be refined adequately. Likely disorder in Ethyl substituents. 
;
_vrf_PLAT413_shelxl              
;
PROBLEM: Short Inter XH3 .. XHn     H5BA   ..  H3EA    ..       1.85 Ang.  
RESPONSE: Poor quality data means ligand has been unable to be refined adequately. Likely disorder in Ethyl substituents. 
;
_vrf_PLAT602_shelxl              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Poor quality data
;
_vrf_PLAT020_shelxl              
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.221 Report
RESPONSE: Poor quality data has not allowed for convergance of the structure. Structure is shown only for connectivity
;
_vrf_PLAT082_shelxl              
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: Poor quality data has not allowed for convergance of the structure. Structure is shown only for connectivity
;
_vrf_PLAT084_shelxl              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE: Poor quality data has not allowed for convergance of the structure. Structure is shown only for connectivity
;
_vrf_PLAT242_shelxl              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C254 Check 
RESPONSE: Poor quality data means ligand has been unable to be refined adequately
;
_vrf_PLAT342_shelxl              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.06654 Ang.  
RESPONSE: Poor quality data means ligand has been unable to be refined adequately
;
_vrf_PLAT360_shelxl              
;
PROBLEM: Short  C(sp3)-C(sp3) Bond   C16B   -   C17B   ..       1.27 Ang.  
RESPONSE: Poor quality data means ligand has been unable to be refined adequately
;
_vrf_PLAT361_shelxl              
;
PROBLEM: Long   C(sp3)-C(sp3) Bond   C49B   -   C180   ..       1.75 Ang.  
RESPONSE: Poor quality data means ligand has been unable to be refined adequately
;
_vrf_PLAT987_shelxl              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Poor quality data
;
####################################################################### 
# 
# 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_shelx_4
_database_code_depnum_ccdc_archive 'CCDC 1480075'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2017-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H106 N8 O2 S2 U2, C6 H6'
_chemical_formula_sum            'C100 H112 N8 O2 S2 U2'
_chemical_formula_weight         1998.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.3745(5)
_cell_length_b                   34.2240(8)
_cell_length_c                   17.0130(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.037(3)
_cell_angle_gamma                90
_cell_volume                     9377.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    17522
_cell_measurement_theta_min      3.4630
_cell_measurement_theta_max      28.4630

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             4000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4666
_exptl_crystal_size_mid          0.0567
_exptl_crystal_size_min          0.0297
_exptl_absorpt_coefficient_mu    3.545
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.57031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_reflns_number            57840
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.096
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9563
_reflns_number_gt                7001
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SHELXD-97, direct methods'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ortep
_computing_publication_material  mercury

_refine_special_details          
;
S2 was found to be disordered about the crystallographic rotational axis
and was therefore set to half occupancy.
C-C distances in the molecule of benzene lattice solvent were
fixed to 1.375 A.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 0.287 0.250 213 29 ' '
2 0.500 0.787 0.250 213 29 ' '
3 0.488 0.185 0.178 7 0 ' '
4 0.988 0.685 0.178 7 0 ' '
5 0.512 0.185 0.322 7 0 ' '
6 0.012 0.685 0.322 7 0 ' '
7 0.500 0.213 0.750 213 29 ' '
8 1.000 0.713 0.750 213 29 ' '
9 0.988 0.315 0.678 7 0 ' '
10 0.488 0.815 0.678 7 0 ' '
11 0.012 0.315 0.822 7 0 ' '
12 0.512 0.815 0.822 7 0 ' '
_platon_squeeze_details          
;
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+81.8008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9563
_refine_ls_number_parameters     519
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_restrained_S_all      0.803
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3954(3) 0.05372(16) 0.0044(4) 0.0323(12) Uani 1 1 d . . . . .
H1 H 0.4171 0.0579 -0.0385 0.039 Uiso 1 1 calc R U . . .
C2 C 0.3831(3) 0.01518(15) 0.0253(3) 0.0295(12) Uani 1 1 d . . . . .
C3 C 0.3975(4) -0.01958(17) -0.0080(4) 0.0410(15) Uani 1 1 d . . . . .
H3 H 0.4205 -0.0227 -0.0503 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3721(4) -0.04865(17) 0.0320(4) 0.0415(15) Uani 1 1 d . . . . .
H4 H 0.3745 -0.0759 0.0228 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3418(3) -0.03095(15) 0.0887(3) 0.0307(12) Uani 1 1 d . . . . .
C6 C 0.3108(4) -0.05239(16) 0.1485(4) 0.0342(13) Uani 1 1 d . . . . .
C7 C 0.3895(5) -0.06813(18) 0.2215(4) 0.0510(17) Uani 1 1 d . . . . .
H7A H 0.4205 -0.0848 0.1959 0.061 Uiso 1 1 calc R U . . .
H7B H 0.4254 -0.0455 0.2481 0.061 Uiso 1 1 calc R U . . .
C8 C 0.3763(6) -0.0913(3) 0.2908(5) 0.080(3) Uani 1 1 d . . . . .
H8A H 0.4302 -0.0995 0.3325 0.120 Uiso 1 1 calc R U . . .
H8B H 0.3475 -0.0751 0.3186 0.120 Uiso 1 1 calc R U . . .
H8C H 0.3426 -0.1145 0.2662 0.120 Uiso 1 1 calc R U . . .
C9 C 0.2572(4) -0.08762(17) 0.1006(4) 0.0442(15) Uani 1 1 d . . . . .
H9A H 0.2926 -0.1053 0.0826 0.053 Uiso 1 1 calc R U . . .
H9B H 0.2389 -0.1023 0.1406 0.053 Uiso 1 1 calc R U . . .
C10 C 0.1811(4) -0.0770(2) 0.0231(4) 0.0522(18) Uani 1 1 d . . . . .
H10A H 0.1512 -0.1009 -0.0029 0.078 Uiso 1 1 calc R U . . .
H10B H 0.1445 -0.0602 0.0402 0.078 Uiso 1 1 calc R U . . .
H10C H 0.1984 -0.0632 -0.0179 0.078 Uiso 1 1 calc R U . . .
C11 C 0.2631(4) -0.02745(16) 0.1867(3) 0.0340(13) Uani 1 1 d . . . . .
C12 C 0.2003(4) -0.03941(17) 0.2136(4) 0.0396(14) Uani 1 1 d . . . . .
H12 H 0.1728 -0.0640 0.2022 0.048 Uiso 1 1 calc R U . . .
C13 C 0.1851(4) -0.00951(17) 0.2591(4) 0.0402(14) Uani 1 1 d . . . . .
H13 H 0.1451 -0.0093 0.2848 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2396(4) 0.02065(16) 0.2608(3) 0.0346(13) Uani 1 1 d . . . . .
C15 C 0.2519(4) 0.05580(16) 0.3061(3) 0.0337(13) Uani 1 1 d . . . . .
H15 H 0.2186 0.0604 0.3385 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3039(4) 0.11679(15) 0.3565(3) 0.0317(12) Uani 1 1 d . . . . .
C17 C 0.2297(4) 0.13219(17) 0.3511(4) 0.0375(13) Uani 1 1 d . . . . .
H17 H 0.1796 0.1206 0.3139 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2262(4) 0.16486(18) 0.3994(4) 0.0412(14) Uani 1 1 d . . . . .
H18 H 0.1738 0.1744 0.3963 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2961(4) 0.18289(18) 0.4503(4) 0.0425(15) Uani 1 1 d . . . . .
H19 H 0.2923 0.2054 0.4813 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3755(4) 0.16860(16) 0.4582(4) 0.0343(13) Uani 1 1 d . . . . .
C21 C 0.3802(3) 0.13444(15) 0.4114(3) 0.0276(11) Uani 1 1 d . . . . .
C22 C 0.4585(3) 0.11863(15) 0.4247(3) 0.0269(11) Uani 1 1 d . . . . .
H22 H 0.4618 0.0951 0.3964 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4480(4) 0.18599(17) 0.5104(4) 0.0404(14) Uani 1 1 d . . . . .
H23 H 0.4441 0.2089 0.5401 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3174(4) 0.13998(17) -0.0451(4) 0.0369(13) Uani 1 1 d . . . . .
H24 H 0.2642 0.1298 -0.0528 0.044 Uiso 1 1 calc R U . . .
C25 C 0.3235(4) 0.17506(19) -0.0868(4) 0.0432(15) Uani 1 1 d . . . . .
H25 H 0.2744 0.1880 -0.1224 0.052 Uiso 1 1 calc R U . . .
C26 C 0.6014(4) 0.19018(17) 0.5762(4) 0.0399(14) Uani 1 1 d . . . . .
H26 H 0.5984 0.2134 0.6054 0.048 Uiso 1 1 calc R U . . .
C27 C 0.5268(4) 0.17195(16) 0.5222(3) 0.0345(13) Uani 1 1 d . . . . .
C28 C 0.5313(3) 0.13620(15) 0.4779(3) 0.0290(12) Uani 1 1 d . . . . .
C29 C 0.3864(3) 0.12078(15) 0.0056(3) 0.0293(12) Uani 1 1 d . . . . .
C30 C 0.1704(3) 0.12066(15) 0.0516(3) 0.0293(12) Uani 1 1 d . . . . .
C31 C 0.1013(4) 0.10423(16) -0.0137(4) 0.0327(12) Uani 1 1 d . . . . .
C32 C 0.0374(4) 0.12880(18) -0.0597(4) 0.0399(14) Uani 1 1 d . . . . .
H32 H -0.0098 0.1178 -0.1030 0.048 Uiso 1 1 calc R U . . .
C33 C 0.0383(4) 0.16883(18) -0.0459(4) 0.0446(15) Uani 1 1 d . . . . .
C34 C 0.1086(4) 0.18359(18) 0.0168(4) 0.0447(15) Uani 1 1 d . . . . .
H34 H 0.1108 0.2110 0.0265 0.054 Uiso 1 1 calc R U . . .
C35 C 0.1759(4) 0.16151(16) 0.0666(4) 0.0350(13) Uani 1 1 d . . . . .
C36 C 0.0966(4) 0.06005(17) -0.0333(4) 0.0380(13) Uani 1 1 d . . . . .
C37 C 0.0172(4) 0.0491(2) -0.1083(4) 0.0487(16) Uani 1 1 d . . . . .
H37A H -0.0313 0.0566 -0.0956 0.073 Uiso 1 1 calc R U . . .
H37B H 0.0160 0.0629 -0.1592 0.073 Uiso 1 1 calc R U . . .
H37C H 0.0163 0.0209 -0.1179 0.073 Uiso 1 1 calc R U . . .
C38 C 0.0938(4) 0.03628(18) 0.0426(4) 0.0500(17) Uani 1 1 d . . . . .
H38A H 0.0465 0.0449 0.0564 0.075 Uiso 1 1 calc R U . . .
H38B H 0.0876 0.0085 0.0279 0.075 Uiso 1 1 calc R U . . .
H38C H 0.1454 0.0404 0.0918 0.075 Uiso 1 1 calc R U . . .
C39 C 0.1690(4) 0.04770(19) -0.0571(4) 0.0454(15) Uani 1 1 d . . . . .
H39A H 0.2213 0.0542 -0.0107 0.068 Uiso 1 1 calc R U . . .
H39B H 0.1663 0.0195 -0.0674 0.068 Uiso 1 1 calc R U . . .
H39C H 0.1660 0.0615 -0.1087 0.068 Uiso 1 1 calc R U . . .
C40 C 0.2480(4) 0.18445(16) 0.1327(4) 0.0354(13) Uani 1 1 d . . . . .
C41 C 0.2163(4) 0.20214(19) 0.1977(4) 0.0465(15) Uani 1 1 d . . . . .
H41A H 0.1656 0.2171 0.1681 0.070 Uiso 1 1 calc R U . . .
H41B H 0.2043 0.1811 0.2306 0.070 Uiso 1 1 calc R U . . .
H41C H 0.2588 0.2195 0.2360 0.070 Uiso 1 1 calc R U . . .
C42 C 0.2749(4) 0.21831(18) 0.0887(4) 0.0475(16) Uani 1 1 d . . . . .
H42A H 0.2954 0.2077 0.0468 0.071 Uiso 1 1 calc R U . . .
H42B H 0.2272 0.2354 0.0603 0.071 Uiso 1 1 calc R U . . .
H42C H 0.3190 0.2334 0.1312 0.071 Uiso 1 1 calc R U . . .
C43 C 0.3273(4) 0.16117(17) 0.1804(4) 0.0388(14) Uani 1 1 d . . . . .
H43A H 0.3483 0.1497 0.1396 0.058 Uiso 1 1 calc R U . . .
H43B H 0.3694 0.1786 0.2188 0.058 Uiso 1 1 calc R U . . .
H43C H 0.3149 0.1403 0.2134 0.058 Uiso 1 1 calc R U . . .
C44 C -0.0362(5) 0.1953(2) -0.0956(5) 0.0598(19) Uani 1 1 d . . . . .
C45 C -0.0985(5) 0.1751(3) -0.1730(6) 0.093(3) Uani 1 1 d . . . . .
H45A H -0.1177 0.1508 -0.1554 0.140 Uiso 1 1 calc R U . . .
H45B H -0.1461 0.1924 -0.2001 0.140 Uiso 1 1 calc R U . . .
H45C H -0.0721 0.1689 -0.2132 0.140 Uiso 1 1 calc R U . . .
C46 C -0.0808(5) 0.2063(3) -0.0348(6) 0.084(3) Uani 1 1 d . . . . .
H46A H -0.1001 0.1824 -0.0159 0.126 Uiso 1 1 calc R U . . .
H46B H -0.0420 0.2202 0.0146 0.126 Uiso 1 1 calc R U . . .
H46C H -0.1285 0.2231 -0.0646 0.126 Uiso 1 1 calc R U . . .
C47 C -0.0072(5) 0.2326(2) -0.1236(6) 0.077(3) Uani 1 1 d . . . . .
H47A H 0.0331 0.2458 -0.0741 0.116 Uiso 1 1 calc R U . . .
H47B H 0.0191 0.2263 -0.1639 0.116 Uiso 1 1 calc R U . . .
H47C H -0.0549 0.2498 -0.1508 0.116 Uiso 1 1 calc R U . . .
C48 C 0.0084(5) 0.0784(3) 0.2136(3) 0.075(2) Uani 1 1 d D U . . .
H48 H 0.0157 0.0543 0.1897 0.090 Uiso 1 1 calc R U . . .
C49 C 0.0145(4) 0.1125(2) 0.1751(5) 0.070(2) Uani 1 1 d D U . . .
H49 H 0.0236 0.1124 0.1235 0.084 Uiso 1 1 calc R U . . .
C50 C 0.0073(4) 0.1471(2) 0.2126(4) 0.0626(19) Uani 1 1 d D U . . .
H50 H 0.0123 0.1711 0.1872 0.075 Uiso 1 1 calc R U . . .
N1 N 0.3782(3) 0.08418(13) 0.0417(3) 0.0283(10) Uani 1 1 d . . . . .
N2 N 0.3478(3) 0.00860(12) 0.0852(3) 0.0275(9) Uani 1 1 d . . . . .
N3 N 0.2886(3) 0.01003(12) 0.2157(3) 0.0304(10) Uani 1 1 d . . . . .
N4 N 0.3060(3) 0.08283(13) 0.3070(3) 0.0278(10) Uani 1 1 d . . . . .
O1 O 0.2323(2) 0.09634(10) 0.1007(2) 0.0297(8) Uani 1 1 d . . . . .
S1 S 0.5000 0.09931(5) 0.2500 0.0298(4) Uani 1 2 d S T P . .
S2 S 0.48901(18) 0.04009(8) 0.2804(2) 0.0397(7) Uani 0.5 1 d . . P . .
U1 U 0.34153(2) 0.06575(2) 0.16765(2) 0.02639(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.311(7) . ?
C1 C2 1.403(7) . ?
C1 H1 0.9500 . ?
C2 N2 1.392(7) . ?
C2 C3 1.381(8) . ?
C3 C4 1.369(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(8) . ?
C4 H4 0.9500 . ?
C5 N2 1.360(7) . ?
C5 C6 1.508(7) . ?
C6 C11 1.498(8) . ?
C6 C7 1.557(9) . ?
C6 C9 1.555(8) . ?
C7 C8 1.509(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.520(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N3 1.386(7) . ?
C11 C12 1.394(8) . ?
C12 C13 1.367(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(8) . ?
C13 H13 0.9500 . ?
C14 N3 1.391(7) . ?
C14 C15 1.401(8) . ?
C15 N4 1.315(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.364(8) . ?
C16 C21 1.437(8) . ?
C16 N4 1.444(7) . ?
C17 C18 1.403(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.348(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.421(8) . ?
C19 H19 0.9500 . ?
C20 C23 1.374(8) . ?
C20 C21 1.434(7) . ?
C21 C22 1.400(7) . ?
C22 C28 1.386(7) . ?
C22 H22 0.9500 . ?
C23 C27 1.393(8) . ?
C23 H23 0.9500 . ?
C24 C29 1.356(8) . ?
C24 C25 1.418(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.352(9) 2_655 ?
C25 H25 0.9500 . ?
C26 C25 1.352(9) 2_655 ?
C26 C27 1.421(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.454(7) . ?
C28 C29 1.450(8) 2_655 ?
C29 N1 1.425(6) . ?
C29 C28 1.450(8) 2_655 ?
C30 O1 1.369(6) . ?
C30 C31 1.410(8) . ?
C30 C35 1.418(7) . ?
C31 C32 1.379(8) . ?
C31 C36 1.544(7) . ?
C32 C33 1.389(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(9) . ?
C33 C44 1.545(9) . ?
C34 C35 1.383(8) . ?
C34 H34 0.9500 . ?
C35 C40 1.548(8) . ?
C36 C39 1.520(8) . ?
C36 C37 1.532(8) . ?
C36 C38 1.543(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.532(8) . ?
C40 C43 1.534(8) . ?
C40 C42 1.544(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C47 1.514(11) . ?
C44 C45 1.522(10) . ?
C44 C46 1.555(12) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.362(9) . ?
C48 C48 1.3749(10) 2 ?
C48 H48 0.9500 . ?
C49 C50 1.370(9) . ?
C49 H49 0.9500 . ?
C50 C50 1.387(12) 2 ?
C50 H50 0.9500 . ?
N1 U1 2.535(4) . ?
N2 U1 2.433(4) . ?
N3 U1 2.391(4) . ?
N4 U1 2.729(4) . ?
O1 U1 2.092(4) . ?
S1 S2 2.118(3) 2_655 ?
S1 S2 2.118(3) . ?
S1 U1 2.8229(8) . ?
S1 U1 2.8229(8) 2_655 ?
S2 U1 2.707(3) . ?
S2 U1 2.875(3) 2_655 ?
U1 S2 2.875(3) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.8(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N2 C2 C3 111.1(5) . . ?
N2 C2 C1 119.2(5) . . ?
C3 C2 C1 129.6(5) . . ?
C4 C3 C2 106.2(5) . . ?
C4 C3 H3 126.9 . . ?
C2 C3 H3 126.9 . . ?
C3 C4 C5 107.7(5) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
N2 C5 C4 110.3(5) . . ?
N2 C5 C6 124.4(5) . . ?
C4 C5 C6 125.2(5) . . ?
C11 C6 C5 114.3(5) . . ?
C11 C6 C7 108.3(5) . . ?
C5 C6 C7 106.1(5) . . ?
C11 C6 C9 110.5(5) . . ?
C5 C6 C9 108.6(5) . . ?
C7 C6 C9 108.9(5) . . ?
C8 C7 C6 117.4(7) . . ?
C8 C7 H7A 108.0 . . ?
C6 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
C6 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C6 115.1(5) . . ?
C10 C9 H9A 108.5 . . ?
C6 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C6 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 109.9(5) . . ?
N3 C11 C6 121.8(5) . . ?
C12 C11 C6 127.2(5) . . ?
C13 C12 C11 107.9(5) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
C12 C13 C14 107.0(5) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
N3 C14 C13 110.3(5) . . ?
N3 C14 C15 122.0(5) . . ?
C13 C14 C15 127.5(5) . . ?
N4 C15 C14 124.9(5) . . ?
N4 C15 H15 117.6 . . ?
C14 C15 H15 117.6 . . ?
C17 C16 C21 120.0(5) . . ?
C17 C16 N4 120.1(5) . . ?
C21 C16 N4 119.9(5) . . ?
C16 C17 C18 121.1(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C23 C20 C19 122.2(5) . . ?
C23 C20 C21 118.8(5) . . ?
C19 C20 C21 118.9(5) . . ?
C22 C21 C20 118.6(5) . . ?
C22 C21 C16 123.1(5) . . ?
C20 C21 C16 118.2(5) . . ?
C28 C22 C21 122.0(5) . . ?
C28 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C20 C23 C27 123.8(5) . . ?
C20 C23 H23 118.1 . . ?
C27 C23 H23 118.1 . . ?
C29 C24 C25 120.9(6) . . ?
C29 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 120.4(5) 2_655 . ?
C26 C25 H25 119.8 2_655 . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 121.3(5) 2_655 . ?
C25 C26 H26 119.4 2_655 . ?
C27 C26 H26 119.4 . . ?
C23 C27 C26 123.4(5) . . ?
C23 C27 C28 117.1(5) . . ?
C26 C27 C28 119.4(5) . . ?
C22 C28 C29 124.1(5) . 2_655 ?
C22 C28 C27 119.4(5) . . ?
C29 C28 C27 116.5(5) 2_655 . ?
C24 C29 N1 119.4(5) . . ?
C24 C29 C28 121.4(5) . 2_655 ?
N1 C29 C28 119.2(5) . 2_655 ?
O1 C30 C31 118.7(5) . . ?
O1 C30 C35 120.3(5) . . ?
C31 C30 C35 121.0(5) . . ?
C32 C31 C30 118.0(5) . . ?
C32 C31 C36 120.6(5) . . ?
C30 C31 C36 121.4(5) . . ?
C31 C32 C33 123.3(6) . . ?
C31 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C34 C33 C32 116.3(6) . . ?
C34 C33 C44 121.7(6) . . ?
C32 C33 C44 122.0(6) . . ?
C33 C34 C35 124.9(6) . . ?
C33 C34 H34 117.5 . . ?
C35 C34 H34 117.5 . . ?
C34 C35 C30 116.3(5) . . ?
C34 C35 C40 115.8(5) . . ?
C30 C35 C40 127.8(5) . . ?
C39 C36 C37 106.6(5) . . ?
C39 C36 C31 110.3(5) . . ?
C37 C36 C31 112.1(5) . . ?
C39 C36 C38 111.5(5) . . ?
C37 C36 C38 105.5(5) . . ?
C31 C36 C38 110.6(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C43 108.5(5) . . ?
C41 C40 C35 108.2(5) . . ?
C43 C40 C35 116.3(5) . . ?
C41 C40 C42 108.0(5) . . ?
C43 C40 C42 105.8(5) . . ?
C35 C40 C42 109.7(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C47 C44 C45 108.9(7) . . ?
C47 C44 C46 108.3(7) . . ?
C45 C44 C46 108.3(7) . . ?
C47 C44 C33 110.9(6) . . ?
C45 C44 C33 112.7(6) . . ?
C46 C44 C33 107.6(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C48 120.9(4) . 2 ?
C49 C48 H48 119.5 . . ?
C48 C48 H48 119.5 2 . ?
C48 C49 C50 118.6(7) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C49 C50 C50 120.5(4) . 2 ?
C49 C50 H50 119.8 . . ?
C50 C50 H50 119.8 2 . ?
C1 N1 C29 114.4(4) . . ?
C1 N1 U1 112.7(3) . . ?
C29 N1 U1 132.9(3) . . ?
C5 N2 C2 104.8(4) . . ?
C5 N2 U1 138.9(3) . . ?
C2 N2 U1 114.8(3) . . ?
C11 N3 C14 105.0(4) . . ?
C11 N3 U1 136.8(3) . . ?
C14 N3 U1 111.9(3) . . ?
C15 N4 C16 113.6(4) . . ?
C15 N4 U1 103.5(3) . . ?
C16 N4 U1 137.9(3) . . ?
C30 O1 U1 169.0(3) . . ?
S2 S1 S2 33.76(18) 2_655 . ?
S2 S1 U1 69.51(9) 2_655 . ?
S2 S1 U1 64.62(8) . . ?
S2 S1 U1 64.62(8) 2_655 2_655 ?
S2 S1 U1 69.51(9) . 2_655 ?
U1 S1 U1 131.98(7) . 2_655 ?
S1 S2 U1 70.40(8) . . ?
S1 S2 U1 66.87(8) . 2_655 ?
U1 S2 U1 134.95(11) . 2_655 ?
O1 U1 N3 101.44(15) . . ?
O1 U1 N2 108.43(14) . . ?
N3 U1 N2 70.24(14) . . ?
O1 U1 N1 83.10(14) . . ?
N3 U1 N1 137.64(14) . . ?
N2 U1 N1 68.46(14) . . ?
O1 U1 S2 166.57(12) . . ?
N3 U1 S2 83.25(13) . . ?
N2 U1 S2 84.99(12) . . ?
N1 U1 S2 102.03(12) . . ?
O1 U1 N4 84.87(13) . . ?
N3 U1 N4 68.40(14) . . ?
N2 U1 N4 138.31(13) . . ?
N1 U1 N4 153.18(14) . . ?
S2 U1 N4 85.21(12) . . ?
O1 U1 S1 125.70(10) . . ?
N3 U1 S1 125.71(11) . . ?
N2 U1 S1 111.54(11) . . ?
N1 U1 S1 79.08(10) . . ?
S2 U1 S1 44.98(7) . . ?
N4 U1 S1 88.76(9) . . ?
O1 U1 S2 159.34(12) . 2_655 ?
N3 U1 S2 97.61(13) . 2_655 ?
N2 U1 S2 70.72(12) . 2_655 ?
N1 U1 S2 77.44(12) . 2_655 ?
S2 U1 S2 25.22(13) . 2_655 ?
N4 U1 S2 109.76(11) . 2_655 ?
S1 U1 S2 43.63(6) . 2_655 ?

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 C1 C2 N2 2.9(8) . . . . ?
N1 C1 C2 C3 179.6(6) . . . . ?
N2 C2 C3 C4 -0.8(7) . . . . ?
C1 C2 C3 C4 -177.7(6) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C3 C4 C5 N2 0.0(7) . . . . ?
C3 C4 C5 C6 -177.3(5) . . . . ?
N2 C5 C6 C11 17.3(8) . . . . ?
C4 C5 C6 C11 -165.8(5) . . . . ?
N2 C5 C6 C7 -102.0(6) . . . . ?
C4 C5 C6 C7 74.9(7) . . . . ?
N2 C5 C6 C9 141.1(5) . . . . ?
C4 C5 C6 C9 -41.9(8) . . . . ?
C11 C6 C7 C8 57.3(7) . . . . ?
C5 C6 C7 C8 -179.5(6) . . . . ?
C9 C6 C7 C8 -62.8(7) . . . . ?
C11 C6 C9 C10 65.5(7) . . . . ?
C5 C6 C9 C10 -60.6(7) . . . . ?
C7 C6 C9 C10 -175.7(6) . . . . ?
C5 C6 C11 N3 -42.1(7) . . . . ?
C7 C6 C11 N3 75.9(7) . . . . ?
C9 C6 C11 N3 -164.9(5) . . . . ?
C5 C6 C11 C12 151.3(6) . . . . ?
C7 C6 C11 C12 -90.6(7) . . . . ?
C9 C6 C11 C12 28.5(8) . . . . ?
N3 C11 C12 C13 0.4(7) . . . . ?
C6 C11 C12 C13 168.3(6) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C12 C13 C14 N3 0.6(7) . . . . ?
C12 C13 C14 C15 -174.0(6) . . . . ?
N3 C14 C15 N4 4.0(9) . . . . ?
C13 C14 C15 N4 178.1(6) . . . . ?
C21 C16 C17 C18 -1.0(9) . . . . ?
N4 C16 C17 C18 179.1(5) . . . . ?
C16 C17 C18 C19 2.5(9) . . . . ?
C17 C18 C19 C20 -1.8(10) . . . . ?
C18 C19 C20 C23 -179.1(6) . . . . ?
C18 C19 C20 C21 -0.4(9) . . . . ?
C23 C20 C21 C22 4.0(8) . . . . ?
C19 C20 C21 C22 -174.8(5) . . . . ?
C23 C20 C21 C16 -179.5(5) . . . . ?
C19 C20 C21 C16 1.8(8) . . . . ?
C17 C16 C21 C22 175.3(5) . . . . ?
N4 C16 C21 C22 -4.8(8) . . . . ?
C17 C16 C21 C20 -1.1(8) . . . . ?
N4 C16 C21 C20 178.8(5) . . . . ?
C20 C21 C22 C28 -3.7(8) . . . . ?
C16 C21 C22 C28 179.9(5) . . . . ?
C19 C20 C23 C27 177.4(6) . . . . ?
C21 C20 C23 C27 -1.3(9) . . . . ?
C29 C24 C25 C26 -0.5(9) . . . 2_655 ?
C20 C23 C27 C26 179.9(6) . . . . ?
C20 C23 C27 C28 -1.7(9) . . . . ?
C25 C26 C27 C23 178.8(6) 2_655 . . . ?
C25 C26 C27 C28 0.4(9) 2_655 . . . ?
C21 C22 C28 C29 179.4(5) . . . 2_655 ?
C21 C22 C28 C27 0.7(8) . . . . ?
C23 C27 C28 C22 2.1(8) . . . . ?
C26 C27 C28 C22 -179.5(5) . . . . ?
C23 C27 C28 C29 -176.7(5) . . . 2_655 ?
C26 C27 C28 C29 1.7(8) . . . 2_655 ?
C25 C24 C29 N1 -175.5(5) . . . . ?
C25 C24 C29 C28 2.8(9) . . . 2_655 ?
O1 C30 C31 C32 176.5(5) . . . . ?
C35 C30 C31 C32 -3.4(8) . . . . ?
O1 C30 C31 C36 -2.9(7) . . . . ?
C35 C30 C31 C36 177.1(5) . . . . ?
C30 C31 C32 C33 1.3(9) . . . . ?
C36 C31 C32 C33 -179.2(6) . . . . ?
C31 C32 C33 C34 0.9(10) . . . . ?
C31 C32 C33 C44 -177.0(6) . . . . ?
C32 C33 C34 C35 -1.1(10) . . . . ?
C44 C33 C34 C35 176.9(6) . . . . ?
C33 C34 C35 C30 -0.9(9) . . . . ?
C33 C34 C35 C40 179.7(6) . . . . ?
O1 C30 C35 C34 -176.7(5) . . . . ?
C31 C30 C35 C34 3.2(8) . . . . ?
O1 C30 C35 C40 2.5(8) . . . . ?
C31 C30 C35 C40 -177.5(5) . . . . ?
C32 C31 C36 C39 120.8(6) . . . . ?
C30 C31 C36 C39 -59.7(7) . . . . ?
C32 C31 C36 C37 2.1(8) . . . . ?
C30 C31 C36 C37 -178.4(5) . . . . ?
C32 C31 C36 C38 -115.3(6) . . . . ?
C30 C31 C36 C38 64.1(7) . . . . ?
C34 C35 C40 C41 65.0(6) . . . . ?
C30 C35 C40 C41 -114.3(6) . . . . ?
C34 C35 C40 C43 -172.6(5) . . . . ?
C30 C35 C40 C43 8.1(8) . . . . ?
C34 C35 C40 C42 -52.6(7) . . . . ?
C30 C35 C40 C42 128.1(6) . . . . ?
C34 C33 C44 C47 45.7(10) . . . . ?
C32 C33 C44 C47 -136.4(7) . . . . ?
C34 C33 C44 C45 168.1(7) . . . . ?
C32 C33 C44 C45 -14.0(10) . . . . ?
C34 C33 C44 C46 -72.5(9) . . . . ?
C32 C33 C44 C46 105.4(8) . . . . ?
C48 C48 C49 C50 2.8(12) 2 . . . ?
C48 C49 C50 C50 -1.0(11) . . . 2 ?
C2 C1 N1 C29 -173.5(5) . . . . ?
C2 C1 N1 U1 8.4(7) . . . . ?
C24 C29 N1 C1 103.3(6) . . . . ?
C28 C29 N1 C1 -75.0(6) 2_655 . . . ?
C24 C29 N1 U1 -79.2(6) . . . . ?
C28 C29 N1 U1 102.5(5) 2_655 . . . ?
C4 C5 N2 C2 -0.5(6) . . . . ?
C6 C5 N2 C2 176.8(5) . . . . ?
C4 C5 N2 U1 -164.8(4) . . . . ?
C6 C5 N2 U1 12.5(9) . . . . ?
C3 C2 N2 C5 0.8(6) . . . . ?
C1 C2 N2 C5 178.0(5) . . . . ?
C3 C2 N2 U1 169.5(4) . . . . ?
C1 C2 N2 U1 -13.3(6) . . . . ?
C12 C11 N3 C14 -0.1(6) . . . . ?
C6 C11 N3 C14 -168.7(5) . . . . ?
C12 C11 N3 U1 -148.3(5) . . . . ?
C6 C11 N3 U1 43.0(8) . . . . ?
C13 C14 N3 C11 -0.3(6) . . . . ?
C15 C14 N3 C11 174.6(5) . . . . ?
C13 C14 N3 U1 156.8(4) . . . . ?
C15 C14 N3 U1 -28.2(7) . . . . ?
C14 C15 N4 C16 178.0(5) . . . . ?
C14 C15 N4 U1 18.4(7) . . . . ?
C17 C16 N4 C15 -42.7(7) . . . . ?
C21 C16 N4 C15 137.4(5) . . . . ?
C17 C16 N4 U1 106.9(6) . . . . ?
C21 C16 N4 U1 -72.9(7) . . . . ?
C31 C30 O1 U1 121.8(16) . . . . ?
C35 C30 O1 U1 -58.3(19) . . . . ?

_refine_diff_density_max         2.593
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.117

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_p14088b_6
_database_code_depnum_ccdc_archive 'CCDC 1480076'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2017-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H97 N8 O2 S U2, C7 H8'
_chemical_formula_sum            'C101 H105 N8 O2 S U2'
_chemical_formula_weight         1971.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.9605(3)
_cell_length_b                   16.6905(3)
_cell_length_c                   18.0699(4)
_cell_angle_alpha                67.132(2)
_cell_angle_beta                 86.551(2)
_cell_angle_gamma                82.450(2)
_cell_volume                     4396.61(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    34109
_cell_measurement_theta_min      3.3890
_cell_measurement_theta_max      27.7070

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4144
_exptl_crystal_size_mid          0.2329
_exptl_crystal_size_min          0.0664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1966
_exptl_absorpt_coefficient_mu    3.757
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_T_max  0.356
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            108077
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         26.37
_reflns_number_total             17944
_reflns_number_gt                14244
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SIR 92'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Ortep
_computing_publication_material  Mercury

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
The 6 ring carbons of the molecule of toluene lattice solvent 
were refined as a perfect hexagon. The toluene methyl group
was restrained to lie in the plane of the ring and the 1,3 distances
between the methyl carbon and ortho carbons were fixed to 2.55(4) A.
Distance restraints were also applied to one meso carbon (C35)
of the macrocycle and the ethyl groups that it carries (C36&C37, C38&C39).
The 1,2 C-C distances were fixed to 1.56(2) (C35-C36, C35-C38)
and 1.52(2) (C36-C37, C38-C39).
The direction and magnitude of the atomic displacement parameters
of the five C atoms and all the toluene C atoms were
normalised using the SIMU and DELU commands.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0399P)²+47.5089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17944
_refine_ls_number_parameters     1015
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3640(5) 0.2861(5) 0.6064(5) 0.0340(16) Uani 1 1 d . . .
H1 H 0.3518 0.2839 0.5565 0.041 Uiso 1 1 calc R . .
C2 C 0.4368(5) 0.2378(5) 0.6460(5) 0.0355(17) Uani 1 1 d . . .
C3 C 0.5008(6) 0.1902(6) 0.6184(6) 0.060(3) Uani 1 1 d . . .
H3 H 0.5015 0.1817 0.5694 0.072 Uiso 1 1 calc R . .
C4 C 0.5622(6) 0.1584(7) 0.6758(6) 0.068(3) Uani 1 1 d . . .
H4 H 0.6137 0.1234 0.6739 0.082 Uiso 1 1 calc R . .
C5 C 0.5358(5) 0.1865(6) 0.7376(6) 0.054(2) Uani 1 1 d . . .
C6 C 0.5904(5) 0.1760(6) 0.8059(6) 0.057(3) Uani 1 1 d . . .
C7 C 0.6663(6) 0.2306(8) 0.7672(8) 0.084(4) Uani 1 1 d . . .
H7A H 0.7008 0.2310 0.8107 0.101 Uiso 1 1 calc R . .
H7B H 0.7025 0.2010 0.7367 0.101 Uiso 1 1 calc R . .
C8 C 0.6400(9) 0.3223(10) 0.7127(10) 0.135(8) Uani 1 1 d . . .
H8A H 0.6903 0.3520 0.6907 0.203 Uiso 1 1 calc R . .
H8B H 0.6055 0.3528 0.7426 0.203 Uiso 1 1 calc R . .
H8C H 0.6068 0.3226 0.6686 0.203 Uiso 1 1 calc R . .
C9 C 0.6266(6) 0.0783(7) 0.8476(7) 0.066(3) Uani 1 1 d . . .
H9A H 0.6572 0.0590 0.8070 0.079 Uiso 1 1 calc R . .
H9B H 0.6680 0.0730 0.8883 0.079 Uiso 1 1 calc R . .
C10 C 0.5601(7) 0.0173(7) 0.8881(7) 0.076(3) Uani 1 1 d . . .
H10A H 0.5874 -0.0430 0.9126 0.114 Uiso 1 1 calc R . .
H10B H 0.5193 0.0211 0.8482 0.114 Uiso 1 1 calc R . .
H10C H 0.5307 0.0344 0.9299 0.114 Uiso 1 1 calc R . .
C11 C 0.5489(5) 0.2035(6) 0.8708(6) 0.056(3) Uani 1 1 d . . .
C12 C 0.5899(7) 0.2001(8) 0.9388(8) 0.076(3) Uani 1 1 d . . .
H12 H 0.6488 0.1852 0.9490 0.091 Uiso 1 1 calc R . .
C13 C 0.5316(7) 0.2216(8) 0.9870(7) 0.076(3) Uani 1 1 d . . .
H13 H 0.5412 0.2232 1.0378 0.092 Uiso 1 1 calc R . .
C14 C 0.4542(6) 0.2412(6) 0.9477(6) 0.055(2) Uani 1 1 d . . .
C15 C 0.3735(6) 0.2669(6) 0.9727(5) 0.053(2) Uani 1 1 d . . .
H15 H 0.3672 0.2683 1.0248 0.063 Uiso 1 1 calc R . .
C16 C 0.2299(5) 0.3054(7) 0.9652(5) 0.054(3) Uani 1 1 d . . .
C17 C 0.1766(6) 0.2417(8) 0.9965(6) 0.068(3) Uani 1 1 d . . .
H17 H 0.1894 0.1880 0.9893 0.082 Uiso 1 1 calc R . .
C18 C 0.1018(8) 0.2557(11) 1.0401(7) 0.087(4) Uani 1 1 d . . .
H18 H 0.0661 0.2106 1.0626 0.105 Uiso 1 1 calc R . .
C19 C 0.0815(7) 0.3323(11) 1.0494(6) 0.080(4) Uani 1 1 d . . .
H19 H 0.0316 0.3400 1.0785 0.095 Uiso 1 1 calc R . .
C20 C 0.1322(6) 0.4011(9) 1.0171(5) 0.063(3) Uani 1 1 d . . .
C21 C 0.2068(5) 0.3895(7) 0.9712(5) 0.050(2) Uani 1 1 d . . .
C22 C 0.1121(6) 0.4805(9) 1.0246(5) 0.068(3) Uani 1 1 d . . .
H22 H 0.0623 0.4883 1.0538 0.082 Uiso 1 1 calc R . .
C23 C 0.2559(5) 0.4581(7) 0.9379(4) 0.045(2) Uani 1 1 d . . .
H23 H 0.3053 0.4504 0.9083 0.055 Uiso 1 1 calc R . .
C24 C 0.2350(5) 0.5386(7) 0.9464(5) 0.054(3) Uani 1 1 d . . .
C25 C 0.1602(6) 0.5496(9) 0.9921(5) 0.064(3) Uani 1 1 d . . .
C26 C 0.1408(7) 0.6323(10) 1.0016(7) 0.080(4) Uani 1 1 d . . .
H26 H 0.0908 0.6417 1.0299 0.096 Uiso 1 1 calc R . .
C27 C 0.1905(9) 0.6949(10) 0.9722(8) 0.087(4) Uani 1 1 d . . .
H27 H 0.1767 0.7476 0.9812 0.105 Uiso 1 1 calc R . .
C28 C 0.2637(8) 0.6848(9) 0.9277(7) 0.080(4) Uani 1 1 d . . .
H28 H 0.2981 0.7311 0.9060 0.096 Uiso 1 1 calc R . .
C29 C 0.2854(6) 0.6101(8) 0.9156(6) 0.058(3) Uani 1 1 d . . .
C30 C 0.4299(6) 0.6000(6) 0.9138(5) 0.046(2) Uani 1 1 d . . .
H30 H 0.4214 0.5998 0.9664 0.055 Uiso 1 1 calc R . .
C31 C 0.5120(6) 0.6010(6) 0.8833(5) 0.048(2) Uani 1 1 d . . .
C32 C 0.5854(7) 0.5981(8) 0.9203(6) 0.068(3) Uani 1 1 d . . .
H32 H 0.5903 0.5955 0.9734 0.082 Uiso 1 1 calc R . .
C33 C 0.6505(7) 0.5995(7) 0.8672(6) 0.063(3) Uani 1 1 d . . .
H33 H 0.7089 0.5975 0.8763 0.075 Uiso 1 1 calc R . .
C34 C 0.6136(5) 0.6046(6) 0.7958(5) 0.045(2) Uani 1 1 d . . .
C35 C 0.6592(7) 0.6183(9) 0.7186(7) 0.085(3) Uani 1 1 d DU . .
C36 C 0.7524(7) 0.5929(11) 0.7236(9) 0.111(4) Uani 1 1 d DU . .
H36A H 0.7809 0.6208 0.7529 0.133 Uiso 1 1 calc R . .
H36B H 0.7795 0.6037 0.6704 0.133 Uiso 1 1 calc R . .
C37 C 0.7458(16) 0.4899(12) 0.7757(11) 0.178(9) Uani 1 1 d DU . .
H37A H 0.8027 0.4581 0.7867 0.266 Uiso 1 1 calc R . .
H37B H 0.7145 0.4663 0.7453 0.266 Uiso 1 1 calc R . .
H37C H 0.7162 0.4831 0.8265 0.266 Uiso 1 1 calc R . .
C38 C 0.6619(11) 0.7250(10) 0.6733(9) 0.117(4) Uani 1 1 d DU . .
H38A H 0.6040 0.7531 0.6768 0.140 Uiso 1 1 calc R . .
H38B H 0.6982 0.7418 0.7062 0.140 Uiso 1 1 calc R . .
C39 C 0.6898(13) 0.7657(12) 0.5908(10) 0.139(7) Uani 1 1 d DU . .
H39A H 0.6847 0.8293 0.5751 0.209 Uiso 1 1 calc R . .
H39B H 0.6547 0.7518 0.5558 0.209 Uiso 1 1 calc R . .
H39C H 0.7490 0.7436 0.5856 0.209 Uiso 1 1 calc R . .
C40 C 0.6169(5) 0.5863(7) 0.6638(5) 0.054(2) Uani 1 1 d . . .
C41 C 0.6548(5) 0.5535(6) 0.6079(5) 0.048(2) Uani 1 1 d . . .
H41 H 0.7130 0.5334 0.6049 0.057 Uiso 1 1 calc R . .
C42 C 0.5926(5) 0.5558(5) 0.5584(5) 0.0376(17) Uani 1 1 d . . .
H42 H 0.5992 0.5373 0.5147 0.045 Uiso 1 1 calc R . .
C43 C 0.5179(5) 0.5902(5) 0.5839(5) 0.0354(17) Uani 1 1 d . . .
C44 C 0.4379(5) 0.6127(5) 0.5493(4) 0.0341(16) Uani 1 1 d . . .
H44 H 0.4304 0.6061 0.5003 0.041 Uiso 1 1 calc R . .
C45 C 0.2972(5) 0.6747(5) 0.5360(4) 0.0341(16) Uani 1 1 d . . .
C46 C 0.2750(6) 0.7628(6) 0.4981(6) 0.052(2) Uani 1 1 d . . .
H46 H 0.3076 0.8028 0.5056 0.062 Uiso 1 1 calc R . .
C47 C 0.2033(7) 0.7945(7) 0.4478(6) 0.063(3) Uani 1 1 d . . .
H47 H 0.1887 0.8560 0.4221 0.076 Uiso 1 1 calc R . .
C48 C 0.1561(6) 0.7419(6) 0.4352(6) 0.055(2) Uani 1 1 d . . .
H48 H 0.1096 0.7659 0.3997 0.066 Uiso 1 1 calc R . .
C49 C 0.1748(5) 0.6485(5) 0.4748(4) 0.0396(19) Uani 1 1 d . . .
C50 C 0.2473(5) 0.6138(5) 0.5268(4) 0.0325(16) Uani 1 1 d . . .
C51 C 0.1276(5) 0.5918(6) 0.4627(5) 0.043(2) Uani 1 1 d . . .
H51 H 0.0801 0.6154 0.4283 0.052 Uiso 1 1 calc R . .
C52 C 0.2658(4) 0.5232(5) 0.5645(4) 0.0300(15) Uani 1 1 d . . .
H52 H 0.3127 0.4997 0.5996 0.036 Uiso 1 1 calc R . .
C53 C 0.2173(4) 0.4664(5) 0.5517(4) 0.0305(15) Uani 1 1 d . . .
C54 C 0.1461(5) 0.5012(6) 0.4987(4) 0.0374(18) Uani 1 1 d . . .
C55 C 0.0997(5) 0.4432(7) 0.4821(5) 0.049(2) Uani 1 1 d . . .
H55 H 0.0531 0.4663 0.4467 0.059 Uiso 1 1 calc R . .
C56 C 0.1206(6) 0.3562(7) 0.5157(6) 0.054(2) Uani 1 1 d . . .
H56 H 0.0884 0.3186 0.5042 0.064 Uiso 1 1 calc R . .
C57 C 0.1902(5) 0.3202(6) 0.5680(5) 0.046(2) Uani 1 1 d . . .
H57 H 0.2045 0.2585 0.5912 0.055 Uiso 1 1 calc R . .
C58 C 0.2371(5) 0.3734(5) 0.5856(4) 0.0334(16) Uani 1 1 d . . .
C59 C 0.1713(5) 0.1917(6) 0.8184(5) 0.047(2) Uani 1 1 d . . .
C60 C 0.1739(5) 0.1022(7) 0.8444(6) 0.059(3) Uani 1 1 d . . .
C61 C 0.0967(6) 0.0659(7) 0.8585(7) 0.081(4) Uani 1 1 d . . .
H61 H 0.0977 0.0042 0.8767 0.097 Uiso 1 1 calc R . .
C62 C 0.0187(6) 0.1183(8) 0.8466(7) 0.083(4) Uani 1 1 d . . .
C63 C 0.0204(6) 0.2053(8) 0.8214(6) 0.074(4) Uani 1 1 d . . .
H63 H -0.0325 0.2408 0.8131 0.089 Uiso 1 1 calc R . .
C64 C 0.0932(5) 0.2482(7) 0.8064(5) 0.052(2) Uani 1 1 d . . .
C65 C 0.2578(6) 0.0419(6) 0.8570(7) 0.060(3) Uani 1 1 d . . .
C66 C 0.3120(6) 0.0638(6) 0.7807(7) 0.064(3) Uani 1 1 d . . .
H66A H 0.3646 0.0236 0.7918 0.096 Uiso 1 1 calc R . .
H66B H 0.3254 0.1241 0.7630 0.096 Uiso 1 1 calc R . .
H66C H 0.2810 0.0575 0.7385 0.096 Uiso 1 1 calc R . .
C67 C 0.3071(6) 0.0463(7) 0.9260(6) 0.065(3) Uani 1 1 d . . .
H67A H 0.2715 0.0319 0.9745 0.098 Uiso 1 1 calc R . .
H67B H 0.3228 0.1055 0.9106 0.098 Uiso 1 1 calc R . .
H67C H 0.3583 0.0043 0.9367 0.098 Uiso 1 1 calc R . .
C68 C 0.2450(7) -0.0577(7) 0.8833(8) 0.091(5) Uani 1 1 d . . .
H68A H 0.2106 -0.0761 0.9325 0.137 Uiso 1 1 calc R . .
H68B H 0.3002 -0.0934 0.8933 0.137 Uiso 1 1 calc R . .
H68C H 0.2164 -0.0655 0.8405 0.137 Uiso 1 1 calc R . .
C69 C 0.0798(5) 0.3484(7) 0.7771(5) 0.049(2) Uani 1 1 d . . .
C70 C 0.0316(6) 0.3856(7) 0.6969(5) 0.058(3) Uani 1 1 d . . .
C71 C 0.1600(6) 0.3956(6) 0.7623(5) 0.049(2) Uani 1 1 d . . .
C72 C 0.0245(6) 0.3799(9) 0.8376(6) 0.076(4) Uani 1 1 d . . .
C73 C -0.0670(7) 0.0809(10) 0.8585(9) 0.110(6) Uani 1 1 d . . .
C74 C -0.0560(9) -0.0194(10) 0.8932(13) 0.179(12) Uani 1 1 d . . .
H74A H -0.0274 -0.0413 0.9450 0.269 Uiso 1 1 calc R . .
H74B H -0.0220 -0.0405 0.8560 0.269 Uiso 1 1 calc R . .
H74C H -0.1116 -0.0405 0.9009 0.269 Uiso 1 1 calc R . .
C75 C -0.1118(7) 0.1137(9) 0.7794(9) 0.099(5) Uani 1 1 d . . .
H75A H -0.1199 0.1779 0.7572 0.148 Uiso 1 1 calc R . .
H75B H -0.1670 0.0916 0.7877 0.148 Uiso 1 1 calc R . .
H75C H -0.0778 0.0931 0.7419 0.148 Uiso 1 1 calc R . .
C76 C -0.1239(8) 0.1158(13) 0.9168(10) 0.143(8) Uani 1 1 d . . .
H76A H -0.0964 0.0950 0.9691 0.214 Uiso 1 1 calc R . .
H76B H -0.1792 0.0941 0.9238 0.214 Uiso 1 1 calc R . .
H76C H -0.1315 0.1800 0.8938 0.214 Uiso 1 1 calc R . .
C77 C 0.2728(6) 0.8113(6) 0.6726(5) 0.048(2) Uani 1 1 d . . .
C78 C 0.1884(7) 0.8034(6) 0.6763(6) 0.053(2) Uani 1 1 d . . .
C79 C 0.1329(7) 0.8819(7) 0.6499(6) 0.065(3) Uani 1 1 d . . .
H79 H 0.0739 0.8780 0.6514 0.078 Uiso 1 1 calc R . .
C80 C 0.1595(8) 0.9636(7) 0.6220(8) 0.073(3) Uani 1 1 d . . .
C81 C 0.2464(7) 0.9676(7) 0.6171(7) 0.065(3) Uani 1 1 d . . .
H81 H 0.2660 1.0236 0.5948 0.078 Uiso 1 1 calc R . .
C82 C 0.3053(7) 0.8945(6) 0.6431(6) 0.057(2) Uani 1 1 d . . .
C83 C 0.3982(7) 0.9009(7) 0.6402(6) 0.063(3) Uani 1 1 d . . .
C84 C 0.4388(8) 0.8576(8) 0.7249(8) 0.077(3) Uani 1 1 d . . .
H84A H 0.4993 0.8638 0.7202 0.115 Uiso 1 1 calc R . .
H84B H 0.4310 0.7954 0.7483 0.115 Uiso 1 1 calc R . .
H84C H 0.4116 0.8865 0.7596 0.115 Uiso 1 1 calc R . .
C85 C 0.4468(7) 0.8613(8) 0.5831(8) 0.074(3) Uani 1 1 d . . .
H85A H 0.5071 0.8672 0.5832 0.111 Uiso 1 1 calc R . .
H85B H 0.4249 0.8924 0.5286 0.111 Uiso 1 1 calc R . .
H85C H 0.4391 0.7992 0.6015 0.111 Uiso 1 1 calc R . .
C86 C 0.4178(9) 0.9972(7) 0.6074(9) 0.085(4) Uani 1 1 d . . .
H86A H 0.4791 0.9984 0.6068 0.127 Uiso 1 1 calc R . .
H86B H 0.3907 1.0262 0.6420 0.127 Uiso 1 1 calc R . .
H86C H 0.3962 1.0278 0.5527 0.127 Uiso 1 1 calc R . .
C87 C 0.1453(6) 0.7206(6) 0.7064(6) 0.057(2) Uani 1 1 d . . .
C88 C 0.2030(6) 0.6337(6) 0.7310(6) 0.054(2) Uani 1 1 d . . .
H88A H 0.1684 0.5851 0.7494 0.081 Uiso 1 1 calc R . .
H88B H 0.2399 0.6283 0.7746 0.081 Uiso 1 1 calc R . .
H88C H 0.2376 0.6322 0.6848 0.081 Uiso 1 1 calc R . .
C89 C 0.0861(7) 0.7216(7) 0.6416(7) 0.063(3) Uani 1 1 d . . .
H89A H 0.0587 0.6678 0.6618 0.095 Uiso 1 1 calc R . .
H89B H 0.1191 0.7252 0.5931 0.095 Uiso 1 1 calc R . .
H89C H 0.0430 0.7724 0.6288 0.095 Uiso 1 1 calc R . .
C90 C 0.0923(8) 0.7171(9) 0.7818(7) 0.087(4) Uani 1 1 d . . .
H90A H 0.0641 0.6638 0.8023 0.130 Uiso 1 1 calc R . .
H90B H 0.0498 0.7686 0.7678 0.130 Uiso 1 1 calc R . .
H90C H 0.1295 0.7167 0.8233 0.130 Uiso 1 1 calc R . .
C91 C 0.0983(9) 1.0500(8) 0.5966(10) 0.097(5) Uani 1 1 d . . .
C92 C 0.1179(15) 1.1089(11) 0.5115(12) 0.161(9) Uani 1 1 d . . .
H92A H 0.1108 1.0793 0.4753 0.242 Uiso 1 1 calc R . .
H92B H 0.1764 1.1223 0.5080 0.242 Uiso 1 1 calc R . .
H92C H 0.0794 1.1634 0.4959 0.242 Uiso 1 1 calc R . .
C93 C 0.1095(9) 1.0970(10) 0.6512(12) 0.125(7) Uani 1 1 d . . .
H93A H 0.1677 1.1112 0.6467 0.188 Uiso 1 1 calc R . .
H93B H 0.0977 1.0592 0.7069 0.188 Uiso 1 1 calc R . .
H93C H 0.0703 1.1511 0.6355 0.188 Uiso 1 1 calc R . .
C94 C 0.0056(10) 1.0298(10) 0.6052(15) 0.176(11) Uani 1 1 d . . .
H94A H -0.0038 0.9998 0.5699 0.265 Uiso 1 1 calc R . .
H94B H -0.0324 1.0847 0.5902 0.265 Uiso 1 1 calc R . .
H94C H -0.0058 0.9922 0.6611 0.265 Uiso 1 1 calc R . .
C95 C 0.8106(12) 0.8708(13) 0.7192(16) 0.299(14) Uani 1 1 d GDU . .
C96 C 0.7812(15) 0.9372(13) 0.6479(13) 0.277(13) Uani 1 1 d GDU . .
H96 H 0.8182 0.9564 0.6029 0.333 Uiso 1 1 calc R . .
C97 C 0.6979(16) 0.9755(9) 0.6427(13) 0.222(11) Uani 1 1 d GDU . .
H97 H 0.6779 1.0209 0.5940 0.266 Uiso 1 1 calc R . .
C98 C 0.6439(12) 0.9474(13) 0.7087(17) 0.289(15) Uani 1 1 d GDU . .
H98 H 0.5869 0.9736 0.7051 0.347 Uiso 1 1 calc R . .
C99 C 0.6732(16) 0.8810(15) 0.7799(13) 0.260(11) Uani 1 1 d GDU . .
H99 H 0.6363 0.8618 0.8250 0.312 Uiso 1 1 calc R . .
C100 C 0.7566(17) 0.8427(10) 0.7852(12) 0.268(12) Uani 1 1 d GDU . .
H100 H 0.7766 0.7973 0.8338 0.322 Uiso 1 1 calc R . .
C101 C 0.894(2) 0.821(3) 0.727(3) 0.48(3) Uani 1 1 d DU . .
H10D H 0.9018 0.7780 0.7827 0.723 Uiso 0.50 1 calc PR . .
H10E H 0.9378 0.8607 0.7143 0.723 Uiso 0.50 1 calc PR . .
H10F H 0.8997 0.7900 0.6905 0.723 Uiso 0.50 1 calc PR . .
H10G H 0.9244 0.8412 0.6756 0.723 Uiso 0.50 1 calc PR . .
H10H H 0.8884 0.7584 0.7440 0.723 Uiso 0.50 1 calc PR . .
H10I H 0.9265 0.8292 0.7678 0.723 Uiso 0.50 1 calc PR . .
N1 N 0.3109(3) 0.3348(4) 0.6348(4) 0.0284(12) Uani 1 1 d . . .
N2 N 0.4585(4) 0.2355(4) 0.7201(4) 0.0387(15) Uani 1 1 d . . .
N3 N 0.4646(4) 0.2297(5) 0.8760(4) 0.0461(17) Uani 1 1 d . . .
N4 N 0.3070(4) 0.2888(5) 0.9273(4) 0.0420(16) Uani 1 1 d . . .
N5 N 0.3634(5) 0.5991(5) 0.8750(4) 0.0483(18) Uani 1 1 d . . .
N6 N 0.5289(4) 0.6060(5) 0.8049(4) 0.0439(17) Uani 1 1 d . . .
N7 N 0.5324(4) 0.6088(5) 0.6497(4) 0.0435(17) Uani 1 1 d . . .
N8 N 0.3727(4) 0.6429(4) 0.5829(4) 0.0336(14) Uani 1 1 d . . .
O1 O 0.2455(3) 0.2264(4) 0.8049(3) 0.0394(12) Uani 1 1 d . . .
O2 O 0.3332(4) 0.7381(4) 0.6983(4) 0.0516(15) Uani 1 1 d . . .
S1 S 0.38770(14) 0.45279(14) 0.75874(12) 0.0426(5) Uani 1 1 d . . .
U1 U 0.347525(16) 0.298291(19) 0.785104(16) 0.03220(8) Uani 1 1 d . . .
U2 U 0.405910(18) 0.61576(2) 0.727827(18) 0.03726(9) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.317(9) . ?
C1 C2 1.385(10) . ?
C1 H1 0.9500 . ?
C2 N2 1.387(10) . ?
C2 C3 1.398(11) . ?
C3 C4 1.371(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(15) . ?
C4 H4 0.9500 . ?
C5 N2 1.368(10) . ?
C5 C6 1.495(14) . ?
C6 C11 1.506(15) . ?
C6 C9 1.553(13) . ?
C6 C7 1.574(13) . ?
C7 C8 1.483(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.520(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N3 1.368(11) . ?
C11 C12 1.406(14) . ?
C12 C13 1.346(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(13) . ?
C13 H13 0.9500 . ?
C14 N3 1.380(12) . ?
C14 C15 1.407(14) . ?
C15 N4 1.305(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(13) . ?
C16 N4 1.420(11) . ?
C16 C21 1.448(15) . ?
C17 C18 1.434(16) . ?
C17 H17 0.9500 . ?
C18 C19 1.347(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(16) . ?
C19 H19 0.9500 . ?
C20 C22 1.380(17) . ?
C20 C21 1.445(12) . ?
C21 C23 1.389(13) . ?
C22 C25 1.383(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.406(14) . ?
C23 H23 0.9500 . ?
C24 C29 1.436(14) . ?
C24 C25 1.443(11) . ?
C25 C26 1.448(17) . ?
C26 C27 1.319(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.407(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.344(15) . ?
C28 H28 0.9500 . ?
C29 N5 1.435(11) . ?
C30 N5 1.311(11) . ?
C30 C31 1.390(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.371(13) . ?
C31 N6 1.398(10) . ?
C32 C33 1.368(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.418(12) . ?
C33 H33 0.9500 . ?
C34 N6 1.351(11) . ?
C34 C35 1.484(13) . ?
C35 C36 1.491(13) . ?
C35 C40 1.520(13) . ?
C35 C38 1.651(15) . ?
C36 C37 1.621(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.448(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N7 1.363(11) . ?
C40 C41 1.398(12) . ?
C41 C42 1.362(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(10) . ?
C42 H42 0.9500 . ?
C43 N7 1.379(10) . ?
C43 C44 1.396(11) . ?
C44 N8 1.315(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.367(11) . ?
C45 C50 1.432(11) . ?
C45 N8 1.436(10) . ?
C46 C47 1.418(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.319(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.438(12) . ?
C48 H48 0.9500 . ?
C49 C51 1.370(12) . ?
C49 C50 1.447(10) . ?
C50 C52 1.394(10) . ?
C51 C54 1.393(12) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(10) . ?
C52 H52 0.9500 . ?
C53 C58 1.429(11) . ?
C53 C54 1.439(10) . ?
C54 C55 1.419(12) . ?
C55 C56 1.341(13) . ?
C55 H55 0.9500 . ?
C56 C57 1.413(12) . ?
C56 H56 0.9500 . ?
C57 C58 1.368(11) . ?
C57 H57 0.9500 . ?
C58 N1 1.440(9) . ?
C59 O1 1.354(9) . ?
C59 C60 1.377(13) . ?
C59 C64 1.433(12) . ?
C60 C61 1.410(12) . ?
C60 C65 1.536(13) . ?
C61 C62 1.400(15) . ?
C61 H61 0.9500 . ?
C62 C63 1.345(17) . ?
C62 C73 1.547(14) . ?
C63 C64 1.402(13) . ?
C63 H63 0.9500 . ?
C64 C69 1.534(14) . ?
C65 C66 1.526(15) . ?
C65 C67 1.544(15) . ?
C65 C68 1.581(13) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C71 1.546(13) . ?
C69 C70 1.546(11) . ?
C69 C72 1.568(12) . ?
C73 C75 1.505(18) . ?
C73 C74 1.53(2) . ?
C73 C76 1.58(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.365(13) . ?
C77 O2 1.393(10) . ?
C77 C82 1.437(13) . ?
C78 C79 1.410(13) . ?
C78 C87 1.516(14) . ?
C79 C80 1.374(15) . ?
C79 H79 0.9500 . ?
C80 C81 1.392(16) . ?
C80 C91 1.555(15) . ?
C81 C82 1.379(14) . ?
C81 H81 0.9500 . ?
C82 C83 1.496(15) . ?
C83 C86 1.549(15) . ?
C83 C85 1.551(14) . ?
C83 C84 1.556(15) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.531(13) . ?
C87 C89 1.542(14) . ?
C87 C90 1.545(13) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.51(2) . ?
C91 C93 1.510(18) . ?
C91 C94 1.55(2) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.3900 . ?
C95 C100 1.3900 . ?
C95 C101 1.46(3) . ?
C96 C97 1.3900 . ?
C96 H96 0.9500 . ?
C97 C98 1.3900 . ?
C97 H97 0.9500 . ?
C98 C99 1.3900 . ?
C98 H98 0.9500 . ?
C99 C100 1.3900 . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
N1 U1 2.628(6) . ?
N2 U1 2.415(7) . ?
N3 U1 2.418(7) . ?
N4 U1 2.560(6) . ?
N5 U2 2.620(7) . ?
N6 U2 2.426(7) . ?
N7 U2 2.410(6) . ?
N8 U2 2.554(6) . ?
O1 U1 2.081(5) . ?
O2 U2 2.099(6) . ?
S1 U1 2.594(2) . ?
S1 U2 2.608(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.0(7) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 N2 122.3(7) . . ?
C1 C2 C3 127.7(8) . . ?
N2 C2 C3 109.9(7) . . ?
C4 C3 C2 106.7(9) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
C3 C4 C5 107.7(8) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
N2 C5 C4 110.1(9) . . ?
N2 C5 C6 125.2(9) . . ?
C4 C5 C6 124.0(8) . . ?
C5 C6 C11 116.6(7) . . ?
C5 C6 C9 109.3(9) . . ?
C11 C6 C9 106.6(8) . . ?
C5 C6 C7 106.0(8) . . ?
C11 C6 C7 109.9(10) . . ?
C9 C6 C7 108.2(7) . . ?
C8 C7 C6 114.0(9) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C6 114.1(8) . . ?
C10 C9 H9A 108.7 . . ?
C6 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C6 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 109.2(10) . . ?
N3 C11 C6 125.7(8) . . ?
C12 C11 C6 125.0(9) . . ?
C13 C12 C11 108.4(9) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
C12 C13 C14 106.5(10) . . ?
C12 C13 H13 126.7 . . ?
C14 C13 H13 126.7 . . ?
N3 C14 C13 110.2(10) . . ?
N3 C14 C15 120.5(8) . . ?
C13 C14 C15 129.3(10) . . ?
N4 C15 C14 122.8(9) . . ?
N4 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C17 C16 N4 120.2(10) . . ?
C17 C16 C21 119.4(9) . . ?
N4 C16 C21 120.3(8) . . ?
C16 C17 C18 120.5(12) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.7(11) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.8(11) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C22 C20 C19 122.9(10) . . ?
C22 C20 C21 118.4(10) . . ?
C19 C20 C21 118.7(12) . . ?
C23 C21 C20 118.7(10) . . ?
C23 C21 C16 122.6(8) . . ?
C20 C21 C16 118.7(9) . . ?
C20 C22 C25 123.8(9) . . ?
C20 C22 H22 118.1 . . ?
C25 C22 H22 118.1 . . ?
C21 C23 C24 122.4(8) . . ?
C21 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C29 124.4(8) . . ?
C23 C24 C25 118.4(10) . . ?
C29 C24 C25 117.1(10) . . ?
C22 C25 C24 118.3(11) . . ?
C22 C25 C26 124.2(10) . . ?
C24 C25 C26 117.5(11) . . ?
C27 C26 C25 122.0(10) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 120.9(12) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 120.6(13) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 N5 119.4(10) . . ?
C28 C29 C24 121.8(9) . . ?
N5 C29 C24 118.6(9) . . ?
N5 C30 C31 124.4(7) . . ?
N5 C30 H30 117.8 . . ?
C31 C30 H30 117.8 . . ?
C32 C31 C30 128.7(8) . . ?
C32 C31 N6 110.3(8) . . ?
C30 C31 N6 121.0(8) . . ?
C33 C32 C31 107.7(9) . . ?
C33 C32 H32 126.1 . . ?
C31 C32 H32 126.1 . . ?
C32 C33 C34 106.4(9) . . ?
C32 C33 H33 126.8 . . ?
C34 C33 H33 126.8 . . ?
N6 C34 C33 110.3(8) . . ?
N6 C34 C35 124.1(8) . . ?
C33 C34 C35 125.1(8) . . ?
C34 C35 C36 116.3(10) . . ?
C34 C35 C40 113.9(9) . . ?
C36 C35 C40 112.9(10) . . ?
C34 C35 C38 106.0(10) . . ?
C36 C35 C38 96.9(11) . . ?
C40 C35 C38 109.0(9) . . ?
C35 C36 C37 94.6(12) . . ?
C35 C36 H36A 112.8 . . ?
C37 C36 H36A 112.8 . . ?
C35 C36 H36B 112.8 . . ?
C37 C36 H36B 112.8 . . ?
H36A C36 H36B 110.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C35 122.5(13) . . ?
C39 C38 H38A 106.7 . . ?
C35 C38 H38A 106.7 . . ?
C39 C38 H38B 106.7 . . ?
C35 C38 H38B 106.7 . . ?
H38A C38 H38B 106.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 C40 C41 110.3(7) . . ?
N7 C40 C35 119.5(8) . . ?
C41 C40 C35 128.2(8) . . ?
C42 C41 C40 107.0(8) . . ?
C42 C41 H41 126.5 . . ?
C40 C41 H41 126.5 . . ?
C41 C42 C43 107.2(7) . . ?
C41 C42 H42 126.4 . . ?
C43 C42 H42 126.4 . . ?
N7 C43 C42 110.2(7) . . ?
N7 C43 C44 120.1(7) . . ?
C42 C43 C44 129.5(7) . . ?
N8 C44 C43 121.5(7) . . ?
N8 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C50 120.6(8) . . ?
C46 C45 N8 119.6(8) . . ?
C50 C45 N8 119.7(6) . . ?
C45 C46 C47 119.8(9) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 122.5(9) . . ?
C48 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
C47 C48 C49 120.4(9) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C51 C49 C48 122.0(8) . . ?
C51 C49 C50 119.3(7) . . ?
C48 C49 C50 118.6(8) . . ?
C52 C50 C45 123.5(7) . . ?
C52 C50 C49 118.6(7) . . ?
C45 C50 C49 118.0(7) . . ?
C49 C51 C54 122.9(7) . . ?
C49 C51 H51 118.6 . . ?
C54 C51 H51 118.6 . . ?
C53 C52 C50 121.5(7) . . ?
C53 C52 H52 119.3 . . ?
C50 C52 H52 119.3 . . ?
C52 C53 C58 123.1(6) . . ?
C52 C53 C54 119.8(7) . . ?
C58 C53 C54 117.0(7) . . ?
C51 C54 C55 122.3(7) . . ?
C51 C54 C53 117.9(7) . . ?
C55 C54 C53 119.7(8) . . ?
C56 C55 C54 121.1(8) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C57 120.6(8) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C58 C57 C56 120.5(8) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C53 121.2(7) . . ?
C57 C58 N1 119.0(7) . . ?
C53 C58 N1 119.7(6) . . ?
O1 C59 C60 118.2(8) . . ?
O1 C59 C64 119.7(8) . . ?
C60 C59 C64 122.2(8) . . ?
C59 C60 C61 118.2(9) . . ?
C59 C60 C65 122.0(7) . . ?
C61 C60 C65 119.8(9) . . ?
C62 C61 C60 121.8(10) . . ?
C62 C61 H61 119.1 . . ?
C60 C61 H61 119.1 . . ?
C63 C62 C61 117.1(9) . . ?
C63 C62 C73 119.8(11) . . ?
C61 C62 C73 123.1(12) . . ?
C62 C63 C64 125.9(10) . . ?
C62 C63 H63 117.1 . . ?
C64 C63 H63 117.1 . . ?
C63 C64 C59 114.8(10) . . ?
C63 C64 C69 116.8(8) . . ?
C59 C64 C69 128.4(8) . . ?
C66 C65 C60 112.6(8) . . ?
C66 C65 C67 110.6(8) . . ?
C60 C65 C67 109.8(9) . . ?
C66 C65 C68 105.3(10) . . ?
C60 C65 C68 112.9(8) . . ?
C67 C65 C68 105.4(8) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 C71 116.8(7) . . ?
C64 C69 C70 108.6(8) . . ?
C71 C69 C70 106.8(8) . . ?
C64 C69 C72 111.9(8) . . ?
C71 C69 C72 105.1(8) . . ?
C70 C69 C72 107.0(7) . . ?
C75 C73 C74 109.0(15) . . ?
C75 C73 C62 109.8(10) . . ?
C74 C73 C62 111.9(11) . . ?
C75 C73 C76 107.7(12) . . ?
C74 C73 C76 110.0(14) . . ?
C62 C73 C76 108.3(14) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 O2 121.6(8) . . ?
C78 C77 C82 122.8(9) . . ?
O2 C77 C82 115.5(9) . . ?
C77 C78 C79 116.7(10) . . ?
C77 C78 C87 128.6(9) . . ?
C79 C78 C87 114.6(9) . . ?
C80 C79 C78 123.5(11) . . ?
C80 C79 H79 118.2 . . ?
C78 C79 H79 118.2 . . ?
C79 C80 C81 117.2(10) . . ?
C79 C80 C91 123.6(11) . . ?
C81 C80 C91 119.3(11) . . ?
C82 C81 C80 123.3(10) . . ?
C82 C81 H81 118.4 . . ?
C80 C81 H81 118.4 . . ?
C81 C82 C77 116.3(10) . . ?
C81 C82 C83 122.1(10) . . ?
C77 C82 C83 121.6(9) . . ?
C82 C83 C86 112.2(9) . . ?
C82 C83 C85 112.5(8) . . ?
C86 C83 C85 104.7(10) . . ?
C82 C83 C84 112.3(9) . . ?
C86 C83 C84 105.1(9) . . ?
C85 C83 C84 109.4(9) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C78 C87 C88 116.6(8) . . ?
C78 C87 C89 110.3(8) . . ?
C88 C87 C89 106.2(8) . . ?
C78 C87 C90 108.3(9) . . ?
C88 C87 C90 106.2(8) . . ?
C89 C87 C90 109.0(9) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 C93 108.6(14) . . ?
C92 C91 C94 111.0(14) . . ?
C93 C91 C94 107.6(15) . . ?
C92 C91 C80 109.8(14) . . ?
C93 C91 C80 109.6(10) . . ?
C94 C91 C80 110.2(11) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C100 120.0 . . ?
C96 C95 C101 123.5(19) . . ?
C100 C95 C101 116.2(19) . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C100 C99 C98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C100 C95 120.0 . . ?
C99 C100 H100 120.0 . . ?
C95 C100 H100 120.0 . . ?
C95 C101 H10D 109.5 . . ?
C95 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C95 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C95 C101 H10G 109.5 . . ?
H10D C101 H10G 141.1 . . ?
H10E C101 H10G 56.3 . . ?
H10F C101 H10G 56.3 . . ?
C95 C101 H10H 109.5 . . ?
H10D C101 H10H 56.3 . . ?
H10E C101 H10H 141.1 . . ?
H10F C101 H10H 56.3 . . ?
H10G C101 H10H 109.5 . . ?
C95 C101 H10I 109.5 . . ?
H10D C101 H10I 56.3 . . ?
H10E C101 H10I 56.3 . . ?
H10F C101 H10I 141.1 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C1 N1 C58 112.5(6) . . ?
C1 N1 U1 109.4(5) . . ?
C58 N1 U1 135.2(4) . . ?
C5 N2 C2 105.7(7) . . ?
C5 N2 U1 139.2(6) . . ?
C2 N2 U1 114.4(4) . . ?
C11 N3 C14 105.6(7) . . ?
C11 N3 U1 137.4(6) . . ?
C14 N3 U1 113.8(6) . . ?
C15 N4 C16 114.6(7) . . ?
C15 N4 U1 111.1(6) . . ?
C16 N4 U1 134.2(5) . . ?
C30 N5 C29 112.9(7) . . ?
C30 N5 U2 110.1(5) . . ?
C29 N5 U2 135.0(6) . . ?
C34 N6 C31 105.3(7) . . ?
C34 N6 U2 139.3(5) . . ?
C31 N6 U2 115.4(5) . . ?
C40 N7 C43 105.4(7) . . ?
C40 N7 U2 136.9(6) . . ?
C43 N7 U2 112.4(5) . . ?
C44 N8 C45 115.8(6) . . ?
C44 N8 U2 110.4(5) . . ?
C45 N8 U2 133.4(4) . . ?
C59 O1 U1 170.4(6) . . ?
C77 O2 U2 167.7(6) . . ?
U1 S1 U2 172.03(10) . . ?
O1 U1 N2 107.9(2) . . ?
O1 U1 N3 115.7(2) . . ?
N2 U1 N3 70.5(2) . . ?
O1 U1 N4 81.2(2) . . ?
N2 U1 N4 138.1(2) . . ?
N3 U1 N4 68.9(2) . . ?
O1 U1 S1 143.16(16) . . ?
N2 U1 S1 104.56(16) . . ?
N3 U1 S1 91.20(18) . . ?
N4 U1 S1 86.21(16) . . ?
O1 U1 N1 81.41(19) . . ?
N2 U1 N1 68.6(2) . . ?
N3 U1 N1 138.8(2) . . ?
N4 U1 N1 152.11(19) . . ?
S1 U1 N1 94.86(13) . . ?
O2 U2 N7 117.4(2) . . ?
O2 U2 N6 111.0(2) . . ?
N7 U2 N6 70.3(2) . . ?
O2 U2 N8 81.9(2) . . ?
N7 U2 N8 68.1(2) . . ?
N6 U2 N8 137.6(2) . . ?
O2 U2 S1 140.13(19) . . ?
N7 U2 S1 91.99(18) . . ?
N6 U2 S1 103.81(18) . . ?
N8 U2 S1 85.47(14) . . ?
O2 U2 N5 83.1(2) . . ?
N7 U2 N5 138.7(2) . . ?
N6 U2 N5 68.8(2) . . ?
N8 U2 N5 153.3(2) . . ?
S1 U2 N5 92.09(17) . . ?

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 C1 C2 N2 1.7(12) . . . . ?
N1 C1 C2 C3 -174.0(9) . . . . ?
C1 C2 C3 C4 176.1(9) . . . . ?
N2 C2 C3 C4 0.0(11) . . . . ?
C2 C3 C4 C5 0.0(12) . . . . ?
C3 C4 C5 N2 0.1(12) . . . . ?
C3 C4 C5 C6 -171.0(9) . . . . ?
N2 C5 C6 C11 15.2(13) . . . . ?
C4 C5 C6 C11 -175.0(9) . . . . ?
N2 C5 C6 C9 136.1(9) . . . . ?
C4 C5 C6 C9 -54.1(12) . . . . ?
N2 C5 C6 C7 -107.5(10) . . . . ?
C4 C5 C6 C7 62.3(13) . . . . ?
C5 C6 C7 C8 52.2(16) . . . . ?
C11 C6 C7 C8 -74.7(15) . . . . ?
C9 C6 C7 C8 169.3(14) . . . . ?
C5 C6 C9 C10 -65.2(12) . . . . ?
C11 C6 C9 C10 61.6(12) . . . . ?
C7 C6 C9 C10 179.8(11) . . . . ?
C5 C6 C11 N3 6.0(14) . . . . ?
C9 C6 C11 N3 -116.3(10) . . . . ?
C7 C6 C11 N3 126.6(9) . . . . ?
C5 C6 C11 C12 -178.8(10) . . . . ?
C9 C6 C11 C12 58.8(13) . . . . ?
C7 C6 C11 C12 -58.2(12) . . . . ?
N3 C11 C12 C13 1.7(13) . . . . ?
C6 C11 C12 C13 -174.2(10) . . . . ?
C11 C12 C13 C14 -1.8(14) . . . . ?
C12 C13 C14 N3 1.4(13) . . . . ?
C12 C13 C14 C15 179.6(11) . . . . ?
N3 C14 C15 N4 -6.5(15) . . . . ?
C13 C14 C15 N4 175.4(10) . . . . ?
N4 C16 C17 C18 175.4(9) . . . . ?
C21 C16 C17 C18 -4.6(14) . . . . ?
C16 C17 C18 C19 1.6(18) . . . . ?
C17 C18 C19 C20 0.0(19) . . . . ?
C18 C19 C20 C22 178.9(11) . . . . ?
C18 C19 C20 C21 1.5(16) . . . . ?
C22 C20 C21 C23 1.1(12) . . . . ?
C19 C20 C21 C23 178.6(8) . . . . ?
C22 C20 C21 C16 178.1(8) . . . . ?
C19 C20 C21 C16 -4.5(12) . . . . ?
C17 C16 C21 C23 -177.1(8) . . . . ?
N4 C16 C21 C23 2.8(12) . . . . ?
C17 C16 C21 C20 6.0(12) . . . . ?
N4 C16 C21 C20 -174.0(7) . . . . ?
C19 C20 C22 C25 -178.7(9) . . . . ?
C21 C20 C22 C25 -1.4(14) . . . . ?
C20 C21 C23 C24 -0.7(12) . . . . ?
C16 C21 C23 C24 -177.5(8) . . . . ?
C21 C23 C24 C29 177.5(8) . . . . ?
C21 C23 C24 C25 0.5(13) . . . . ?
C20 C22 C25 C24 1.1(15) . . . . ?
C20 C22 C25 C26 -178.1(10) . . . . ?
C23 C24 C25 C22 -0.7(13) . . . . ?
C29 C24 C25 C22 -177.9(9) . . . . ?
C23 C24 C25 C26 178.7(8) . . . . ?
C29 C24 C25 C26 1.4(13) . . . . ?
C22 C25 C26 C27 177.2(12) . . . . ?
C24 C25 C26 C27 -2.1(17) . . . . ?
C25 C26 C27 C28 2(2) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C28 C29 N5 -175.6(11) . . . . ?
C27 C28 C29 C24 0.7(18) . . . . ?
C23 C24 C29 C28 -177.9(10) . . . . ?
C25 C24 C29 C28 -0.8(15) . . . . ?
C23 C24 C29 N5 -1.5(14) . . . . ?
C25 C24 C29 N5 175.5(8) . . . . ?
N5 C30 C31 C32 -176.8(11) . . . . ?
N5 C30 C31 N6 3.4(15) . . . . ?
C30 C31 C32 C33 179.2(10) . . . . ?
N6 C31 C32 C33 -1.1(13) . . . . ?
C31 C32 C33 C34 0.7(13) . . . . ?
C32 C33 C34 N6 -0.1(12) . . . . ?
C32 C33 C34 C35 172.3(11) . . . . ?
N6 C34 C35 C36 -165.3(11) . . . . ?
C33 C34 C35 C36 23.2(17) . . . . ?
N6 C34 C35 C40 -31.4(16) . . . . ?
C33 C34 C35 C40 157.2(10) . . . . ?
N6 C34 C35 C38 88.4(12) . . . . ?
C33 C34 C35 C38 -83.1(13) . . . . ?
C34 C35 C36 C37 63.2(13) . . . . ?
C40 C35 C36 C37 -71.2(13) . . . . ?
C38 C35 C36 C37 174.8(10) . . . . ?
C34 C35 C38 C39 -170.3(15) . . . . ?
C36 C35 C38 C39 69.8(17) . . . . ?
C40 C35 C38 C39 -47.4(18) . . . . ?
C34 C35 C40 N7 48.2(15) . . . . ?
C36 C35 C40 N7 -176.3(11) . . . . ?
C38 C35 C40 N7 -69.9(13) . . . . ?
C34 C35 C40 C41 -149.4(11) . . . . ?
C36 C35 C40 C41 -13.9(18) . . . . ?
C38 C35 C40 C41 92.5(14) . . . . ?
N7 C40 C41 C42 -0.1(12) . . . . ?
C35 C40 C41 C42 -163.8(11) . . . . ?
C40 C41 C42 C43 0.4(10) . . . . ?
C41 C42 C43 N7 -0.6(10) . . . . ?
C41 C42 C43 C44 174.0(8) . . . . ?
N7 C43 C44 N8 -7.6(11) . . . . ?
C42 C43 C44 N8 178.3(8) . . . . ?
C50 C45 C46 C47 -1.6(12) . . . . ?
N8 C45 C46 C47 176.2(8) . . . . ?
C45 C46 C47 C48 -0.2(15) . . . . ?
C46 C47 C48 C49 1.8(16) . . . . ?
C47 C48 C49 C51 -179.5(9) . . . . ?
C47 C48 C49 C50 -1.5(13) . . . . ?
C46 C45 C50 C52 -179.2(7) . . . . ?
N8 C45 C50 C52 3.0(10) . . . . ?
C46 C45 C50 C49 1.8(10) . . . . ?
N8 C45 C50 C49 -176.0(6) . . . . ?
C51 C49 C50 C52 -1.3(10) . . . . ?
C48 C49 C50 C52 -179.3(7) . . . . ?
C51 C49 C50 C45 177.8(7) . . . . ?
C48 C49 C50 C45 -0.2(10) . . . . ?
C48 C49 C51 C54 178.1(8) . . . . ?
C50 C49 C51 C54 0.1(12) . . . . ?
C45 C50 C52 C53 -177.8(6) . . . . ?
C49 C50 C52 C53 1.2(10) . . . . ?
C50 C52 C53 C58 176.3(6) . . . . ?
C50 C52 C53 C54 0.0(10) . . . . ?
C49 C51 C54 C55 -176.3(8) . . . . ?
C49 C51 C54 C53 1.1(12) . . . . ?
C52 C53 C54 C51 -1.2(10) . . . . ?
C58 C53 C54 C51 -177.7(7) . . . . ?
C52 C53 C54 C55 176.3(7) . . . . ?
C58 C53 C54 C55 -0.2(10) . . . . ?
C51 C54 C55 C56 177.9(8) . . . . ?
C53 C54 C55 C56 0.5(12) . . . . ?
C54 C55 C56 C57 -0.6(14) . . . . ?
C55 C56 C57 C58 0.4(14) . . . . ?
C56 C57 C58 C53 0.0(13) . . . . ?
C56 C57 C58 N1 -175.9(8) . . . . ?
C52 C53 C58 C57 -176.4(7) . . . . ?
C54 C53 C58 C57 0.0(11) . . . . ?
C52 C53 C58 N1 -0.7(10) . . . . ?
C54 C53 C58 N1 175.8(6) . . . . ?
O1 C59 C60 C61 -179.9(9) . . . . ?
C64 C59 C60 C61 0.7(15) . . . . ?
O1 C59 C60 C65 -0.9(14) . . . . ?
C64 C59 C60 C65 179.8(9) . . . . ?
C59 C60 C61 C62 0.2(19) . . . . ?
C65 C60 C61 C62 -178.9(12) . . . . ?
C60 C61 C62 C63 0(2) . . . . ?
C60 C61 C62 C73 177.7(13) . . . . ?
C61 C62 C63 C64 0(2) . . . . ?
C73 C62 C63 C64 -178.4(12) . . . . ?
C62 C63 C64 C59 1.1(17) . . . . ?
C62 C63 C64 C69 179.3(11) . . . . ?
O1 C59 C64 C63 179.4(8) . . . . ?
C60 C59 C64 C63 -1.3(14) . . . . ?
O1 C59 C64 C69 1.4(14) . . . . ?
C60 C59 C64 C69 -179.3(9) . . . . ?
C59 C60 C65 C66 -58.4(14) . . . . ?
C61 C60 C65 C66 120.7(11) . . . . ?
C59 C60 C65 C67 65.3(12) . . . . ?
C61 C60 C65 C67 -115.7(11) . . . . ?
C59 C60 C65 C68 -177.5(10) . . . . ?
C61 C60 C65 C68 1.6(16) . . . . ?
C63 C64 C69 C71 178.7(8) . . . . ?
C59 C64 C69 C71 -3.3(13) . . . . ?
C63 C64 C69 C70 -60.5(11) . . . . ?
C59 C64 C69 C70 117.5(10) . . . . ?
C63 C64 C69 C72 57.5(11) . . . . ?
C59 C64 C69 C72 -124.5(10) . . . . ?
C63 C62 C73 C75 63(2) . . . . ?
C61 C62 C73 C75 -115.0(15) . . . . ?
C63 C62 C73 C74 -175.7(16) . . . . ?
C61 C62 C73 C74 6(2) . . . . ?
C63 C62 C73 C76 -54.3(16) . . . . ?
C61 C62 C73 C76 127.6(15) . . . . ?
O2 C77 C78 C79 179.0(8) . . . . ?
C82 C77 C78 C79 -0.3(13) . . . . ?
O2 C77 C78 C87 -0.2(14) . . . . ?
C82 C77 C78 C87 -179.4(9) . . . . ?
C77 C78 C79 C80 -0.6(15) . . . . ?
C87 C78 C79 C80 178.6(10) . . . . ?
C78 C79 C80 C81 2.7(17) . . . . ?
C78 C79 C80 C91 -177.0(11) . . . . ?
C79 C80 C81 C82 -4.0(18) . . . . ?
C91 C80 C81 C82 175.7(11) . . . . ?
C80 C81 C82 C77 3.1(16) . . . . ?
C80 C81 C82 C83 -177.4(10) . . . . ?
C78 C77 C82 C81 -0.9(14) . . . . ?
O2 C77 C82 C81 179.8(8) . . . . ?
C78 C77 C82 C83 179.6(9) . . . . ?
O2 C77 C82 C83 0.3(13) . . . . ?
C81 C82 C83 C86 1.4(14) . . . . ?
C77 C82 C83 C86 -179.1(9) . . . . ?
C81 C82 C83 C85 -116.4(11) . . . . ?
C77 C82 C83 C85 63.1(13) . . . . ?
C81 C82 C83 C84 119.6(11) . . . . ?
C77 C82 C83 C84 -60.9(12) . . . . ?
C77 C78 C87 C88 -4.4(14) . . . . ?
C79 C78 C87 C88 176.4(8) . . . . ?
C77 C78 C87 C89 -125.6(10) . . . . ?
C79 C78 C87 C89 55.2(10) . . . . ?
C77 C78 C87 C90 115.2(11) . . . . ?
C79 C78 C87 C90 -64.0(11) . . . . ?
C79 C80 C91 C92 -124.2(15) . . . . ?
C81 C80 C91 C92 56.1(16) . . . . ?
C79 C80 C91 C93 116.6(15) . . . . ?
C81 C80 C91 C93 -63.0(19) . . . . ?
C79 C80 C91 C94 -2(2) . . . . ?
C81 C80 C91 C94 178.7(14) . . . . ?
C100 C95 C96 C97 0.0 . . . . ?
C101 C95 C96 C97 173(2) . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C98 C99 C100 C95 0.0 . . . . ?
C96 C95 C100 C99 0.0 . . . . ?
C101 C95 C100 C99 -174(2) . . . . ?
C2 C1 N1 C58 -175.8(7) . . . . ?
C2 C1 N1 U1 -12.1(9) . . . . ?
C57 C58 N1 C1 54.2(9) . . . . ?
C53 C58 N1 C1 -121.7(7) . . . . ?
C57 C58 N1 U1 -103.7(8) . . . . ?
C53 C58 N1 U1 80.4(8) . . . . ?
C4 C5 N2 C2 -0.1(10) . . . . ?
C6 C5 N2 C2 170.9(8) . . . . ?
C4 C5 N2 U1 169.4(7) . . . . ?
C6 C5 N2 U1 -19.6(14) . . . . ?
C1 C2 N2 C5 -176.3(7) . . . . ?
C3 C2 N2 C5 0.0(9) . . . . ?
C1 C2 N2 U1 11.2(9) . . . . ?
C3 C2 N2 U1 -172.4(6) . . . . ?
C12 C11 N3 C14 -0.8(11) . . . . ?
C6 C11 N3 C14 175.0(9) . . . . ?
C12 C11 N3 U1 156.6(8) . . . . ?
C6 C11 N3 U1 -27.6(15) . . . . ?
C13 C14 N3 C11 -0.3(11) . . . . ?
C15 C14 N3 C11 -178.8(9) . . . . ?
C13 C14 N3 U1 -163.8(7) . . . . ?
C15 C14 N3 U1 17.7(11) . . . . ?
C14 C15 N4 C16 174.8(9) . . . . ?
C14 C15 N4 U1 -7.7(11) . . . . ?
C17 C16 N4 C15 -98.5(10) . . . . ?
C21 C16 N4 C15 81.6(10) . . . . ?
C17 C16 N4 U1 84.7(11) . . . . ?
C21 C16 N4 U1 -95.3(9) . . . . ?
C31 C30 N5 C29 -172.0(9) . . . . ?
C31 C30 N5 U2 -5.7(11) . . . . ?
C28 C29 N5 C30 62.5(13) . . . . ?
C24 C29 N5 C30 -113.9(9) . . . . ?
C28 C29 N5 U2 -99.2(11) . . . . ?
C24 C29 N5 U2 84.4(12) . . . . ?
C33 C34 N6 C31 -0.5(10) . . . . ?
C35 C34 N6 C31 -173.0(10) . . . . ?
C33 C34 N6 U2 178.6(7) . . . . ?
C35 C34 N6 U2 6.1(16) . . . . ?
C32 C31 N6 C34 1.0(11) . . . . ?
C30 C31 N6 C34 -179.3(9) . . . . ?
C32 C31 N6 U2 -178.4(7) . . . . ?
C30 C31 N6 U2 1.4(11) . . . . ?
C41 C40 N7 C43 -0.3(11) . . . . ?
C35 C40 N7 C43 165.0(9) . . . . ?
C41 C40 N7 U2 150.4(7) . . . . ?
C35 C40 N7 U2 -44.3(15) . . . . ?
C42 C43 N7 C40 0.5(10) . . . . ?
C44 C43 N7 C40 -174.6(8) . . . . ?
C42 C43 N7 U2 -158.2(5) . . . . ?
C44 C43 N7 U2 26.6(9) . . . . ?
C43 C44 N8 C45 171.8(7) . . . . ?
C43 C44 N8 U2 -14.4(8) . . . . ?
C46 C45 N8 C44 -103.4(8) . . . . ?
C50 C45 N8 C44 74.4(8) . . . . ?
C46 C45 N8 U2 84.6(9) . . . . ?
C50 C45 N8 U2 -97.6(7) . . . . ?
C60 C59 O1 U1 -162(3) . . . . ?
C64 C59 O1 U1 17(4) . . . . ?
C78 C77 O2 U2 34(3) . . . . ?
C82 C77 O2 U2 -147(2) . . . . ?
C59 O1 U1 N2 -159(3) . . . . ?
C59 O1 U1 N3 125(3) . . . . ?
C59 O1 U1 N4 64(3) . . . . ?
C59 O1 U1 S1 -8(3) . . . . ?
C59 O1 U1 N1 -95(3) . . . . ?
C5 N2 U1 O1 -107.6(9) . . . . ?
C2 N2 U1 O1 61.2(5) . . . . ?
C5 N2 U1 N3 4.0(8) . . . . ?
C2 N2 U1 N3 172.8(6) . . . . ?
C5 N2 U1 N4 -10.8(10) . . . . ?
C2 N2 U1 N4 158.1(5) . . . . ?
C5 N2 U1 S1 90.0(9) . . . . ?
C2 N2 U1 S1 -101.1(5) . . . . ?
C5 N2 U1 N1 179.6(9) . . . . ?
C2 N2 U1 N1 -11.6(5) . . . . ?
C11 N3 U1 O1 120.8(9) . . . . ?
C14 N3 U1 O1 -83.1(6) . . . . ?
C11 N3 U1 N2 19.7(9) . . . . ?
C14 N3 U1 N2 175.8(7) . . . . ?
C11 N3 U1 N4 -170.8(10) . . . . ?
C14 N3 U1 N4 -14.7(6) . . . . ?
C11 N3 U1 S1 -85.3(9) . . . . ?
C14 N3 U1 S1 70.8(6) . . . . ?
C11 N3 U1 N1 13.5(11) . . . . ?
C14 N3 U1 N1 169.6(5) . . . . ?
C15 N4 U1 O1 133.6(6) . . . . ?
C16 N4 U1 O1 -49.5(8) . . . . ?
C15 N4 U1 N2 26.5(8) . . . . ?
C16 N4 U1 N2 -156.5(8) . . . . ?
C15 N4 U1 N3 11.6(6) . . . . ?
C16 N4 U1 N3 -171.4(9) . . . . ?
C15 N4 U1 S1 -81.1(6) . . . . ?
C16 N4 U1 S1 95.8(8) . . . . ?
C15 N4 U1 N1 -174.3(5) . . . . ?
C16 N4 U1 N1 2.6(11) . . . . ?
U2 S1 U1 O1 -14.8(7) . . . . ?
U2 S1 U1 N2 136.5(6) . . . . ?
U2 S1 U1 N3 -153.4(7) . . . . ?
U2 S1 U1 N4 -84.7(7) . . . . ?
U2 S1 U1 N1 67.4(7) . . . . ?
C1 N1 U1 O1 -101.0(5) . . . . ?
C58 N1 U1 O1 57.4(6) . . . . ?
C1 N1 U1 N2 12.2(5) . . . . ?
C58 N1 U1 N2 170.6(7) . . . . ?
C1 N1 U1 N3 18.5(6) . . . . ?
C58 N1 U1 N3 176.9(6) . . . . ?
C1 N1 U1 N4 -153.0(5) . . . . ?
C58 N1 U1 N4 5.4(9) . . . . ?
C1 N1 U1 S1 115.9(5) . . . . ?
C58 N1 U1 S1 -85.7(6) . . . . ?
C77 O2 U2 N7 109(3) . . . . ?
C77 O2 U2 N6 -173(3) . . . . ?
C77 O2 U2 N8 49(3) . . . . ?
C77 O2 U2 S1 -24(3) . . . . ?
C77 O2 U2 N5 -109(3) . . . . ?
C40 N7 U2 O2 120.1(9) . . . . ?
C43 N7 U2 O2 -90.7(6) . . . . ?
C40 N7 U2 N6 16.0(9) . . . . ?
C43 N7 U2 N6 165.3(6) . . . . ?
C40 N7 U2 N8 -172.2(10) . . . . ?
C43 N7 U2 N8 -23.0(5) . . . . ?
C40 N7 U2 S1 -87.9(9) . . . . ?
C43 N7 U2 S1 61.3(6) . . . . ?
C40 N7 U2 N5 7.5(11) . . . . ?
C43 N7 U2 N5 156.8(5) . . . . ?
C34 N6 U2 O2 -108.6(9) . . . . ?
C31 N6 U2 O2 70.5(6) . . . . ?
C34 N6 U2 N7 4.1(9) . . . . ?
C31 N6 U2 N7 -176.8(7) . . . . ?
C34 N6 U2 N8 -7.3(11) . . . . ?
C31 N6 U2 N8 171.8(5) . . . . ?
C34 N6 U2 S1 91.2(9) . . . . ?
C31 N6 U2 S1 -89.7(6) . . . . ?
C34 N6 U2 N5 178.1(10) . . . . ?
C31 N6 U2 N5 -2.8(6) . . . . ?
C44 N8 U2 O2 143.5(5) . . . . ?
C45 N8 U2 O2 -44.2(6) . . . . ?
C44 N8 U2 N7 19.5(5) . . . . ?
C45 N8 U2 N7 -168.1(7) . . . . ?
C44 N8 U2 N6 31.1(6) . . . . ?
C45 N8 U2 N6 -156.6(6) . . . . ?
C44 N8 U2 S1 -74.5(5) . . . . ?
C45 N8 U2 S1 97.9(6) . . . . ?
C44 N8 U2 N5 -160.1(5) . . . . ?
C45 N8 U2 N5 12.2(9) . . . . ?
U1 S1 U2 O2 3.5(7) . . . . ?
U1 S1 U2 N7 -135.9(7) . . . . ?
U1 S1 U2 N6 153.9(6) . . . . ?
U1 S1 U2 N8 -68.1(7) . . . . ?
U1 S1 U2 N5 85.2(7) . . . . ?
C30 N5 U2 O2 -111.4(6) . . . . ?
C29 N5 U2 O2 50.6(9) . . . . ?
C30 N5 U2 N7 12.9(8) . . . . ?
C29 N5 U2 N7 174.9(8) . . . . ?
C30 N5 U2 N6 4.3(6) . . . . ?
C29 N5 U2 N6 166.3(9) . . . . ?
C30 N5 U2 N8 -167.6(5) . . . . ?
C29 N5 U2 N8 -5.6(12) . . . . ?
C30 N5 U2 S1 108.3(6) . . . . ?
C29 N5 U2 S1 -89.7(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         7.564
_refine_diff_density_min         -4.455
_refine_diff_density_rms         0.153

##endofcif


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# 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 
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data_po4001_refinalized_2-K
_database_code_depnum_ccdc_archive 'CCDC 1480072'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2017-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H122 B K N8 O4 U2, C4 H8 O'
_chemical_formula_sum            'C106 H130 B K N8 O5 U2'
_chemical_formula_weight         2122.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   29.6933(4)
_cell_length_b                   29.9161(4)
_cell_length_c                   10.86560(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9652.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    34282
_cell_measurement_theta_min      4.1610
_cell_measurement_theta_max      75.7560

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.1356
_exptl_crystal_size_mid          0.0959
_exptl_crystal_size_min          0.0304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4280
_exptl_absorpt_coefficient_mu    10.193
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.3147
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            159878
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         76.93
_reflns_number_total             10302
_reflns_number_gt                8057
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXL-97, direct methods'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  MERCURY

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
The para tert-butyl group of the aryloxide ligand was found to
be rotationally disordered over two sites in the ratio 42:58.
All atoms were successfully refined anisotropically with
distance restraints of 1.53(2) applied to all C-C bonds
The four hydrides of the borohydride anion were not located 
and are omitted from the model. This is due to the difficulty 
of locating hydrides, particularly when sandwiched between two 
U centres. Furthermore crystal symmetry dicates that there 
must be at least two different orientations of the BH4 ion, 
further hampering identification of electron density maxima 
associated with the hydrides. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0541P)²+53.4926P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10302
_refine_ls_number_parameters     575
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1305
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1310(3) 0.1792(2) 0.1604(7) 0.0512(17) Uani 1 1 d . . .
H1 H 0.1352 0.1918 0.2398 0.061 Uiso 1 1 calc R . .
C2 C 0.1680(3) 0.1774(2) 0.0801(7) 0.0517(17) Uani 1 1 d . . .
C3 C 0.2124(3) 0.1908(3) 0.0957(9) 0.075(3) Uani 1 1 d . . .
H3 H 0.2249 0.2046 0.1666 0.090 Uiso 1 1 calc R . .
C4 C 0.2346(3) 0.1802(3) -0.0110(10) 0.072(3) Uani 1 1 d . . .
H4 H 0.2657 0.1851 -0.0269 0.086 Uiso 1 1 calc R . .
C5 C 0.2039(2) 0.1612(2) -0.0917(8) 0.0519(17) Uani 1 1 d . . .
C6 C 0.2110(2) 0.1418(3) -0.2193(8) 0.0555(19) Uani 1 1 d . . .
C7 C 0.2595(3) 0.1524(3) -0.2647(10) 0.074(2) Uani 1 1 d U . .
H7A H 0.2813 0.1373 -0.2097 0.088 Uiso 1 1 calc R . .
H7B H 0.2634 0.1398 -0.3483 0.088 Uiso 1 1 calc R . .
C8 C 0.2702(5) 0.2021(5) -0.2684(19) 0.153(7) Uani 1 1 d U . .
H8A H 0.2612 0.2144 -0.3482 0.229 Uiso 1 1 calc R . .
H8B H 0.3027 0.2065 -0.2566 0.229 Uiso 1 1 calc R . .
H8C H 0.2537 0.2174 -0.2026 0.229 Uiso 1 1 calc R . .
C9 C 0.2056(3) 0.0903(3) -0.2158(10) 0.076(3) Uani 1 1 d U . .
H9A H 0.1751 0.0828 -0.1854 0.091 Uiso 1 1 calc R . .
H9B H 0.2084 0.0784 -0.3004 0.091 Uiso 1 1 calc R . .
C10 C 0.2409(7) 0.0679(6) -0.1327(18) 0.183(9) Uani 1 1 d U . .
H10A H 0.2712 0.0764 -0.1600 0.274 Uiso 1 1 calc R . .
H10B H 0.2376 0.0353 -0.1376 0.274 Uiso 1 1 calc R . .
H10C H 0.2364 0.0776 -0.0474 0.274 Uiso 1 1 calc R . .
C11 C 0.1762(3) 0.1607(3) -0.3074(8) 0.059(2) Uani 1 1 d . . .
C12 C 0.1823(3) 0.1791(6) -0.4244(9) 0.114(5) Uani 1 1 d . . .
H12 H 0.2103 0.1832 -0.4650 0.137 Uiso 1 1 calc R . .
C13 C 0.1408(3) 0.1902(6) -0.4704(8) 0.132(7) Uani 1 1 d . . .
H13 H 0.1346 0.2036 -0.5479 0.158 Uiso 1 1 calc R . .
C14 C 0.1094(3) 0.1779(4) -0.3809(7) 0.070(3) Uani 1 1 d . . .
C15 C 0.0617(3) 0.1795(4) -0.3851(6) 0.065(2) Uani 1 1 d . . .
H15 H 0.0476 0.1922 -0.4553 0.079 Uiso 1 1 calc R . .
C16 C -0.0110(3) 0.1664(3) -0.3155(6) 0.061(2) Uani 1 1 d . . .
C17 C -0.0346(3) 0.1277(4) -0.3242(7) 0.070(3) Uani 1 1 d . . .
H17 H -0.0193 0.1000 -0.3159 0.084 Uiso 1 1 calc R . .
C18 C -0.0815(3) 0.1278(5) -0.3452(8) 0.089(4) Uani 1 1 d . . .
H18 H -0.0973 0.1004 -0.3511 0.107 Uiso 1 1 calc R . .
C19 C -0.1045(3) 0.1679(5) -0.3574(9) 0.086(4) Uani 1 1 d . . .
H19 H -0.1359 0.1676 -0.3733 0.104 Uiso 1 1 calc R . .
C20 C -0.0816(3) 0.2092(4) -0.3465(7) 0.074(3) Uani 1 1 d . . .
C21 C -0.0337(2) 0.2087(3) -0.3250(6) 0.062(2) Uani 1 1 d . . .
C22 C -0.0115(3) 0.2500 -0.3134(9) 0.057(3) Uani 1 2 d S . .
H22 H 0.0200 0.2500 -0.2969 0.069 Uiso 1 2 calc SR . .
C23 C -0.1039(4) 0.2500 -0.3576(11) 0.081(5) Uani 1 2 d S . .
H23 H -0.1354 0.2500 -0.3732 0.098 Uiso 1 2 calc SR . .
C24 C 0.0558(2) 0.1666(2) 0.2186(5) 0.0431(14) Uani 1 1 d . . .
C25 C -0.0011(4) 0.1287(3) 0.3387(7) 0.067(2) Uani 1 1 d . . .
H25 H -0.0131 0.1013 0.3678 0.080 Uiso 1 1 calc R . .
C26 C 0.0372(3) 0.1283(2) 0.2610(7) 0.059(2) Uani 1 1 d . . .
H26 H 0.0501 0.1005 0.2380 0.071 Uiso 1 1 calc R . .
C27 C -0.0205(3) 0.1674(3) 0.3720(6) 0.059(2) Uani 1 1 d . . .
H27 H -0.0466 0.1670 0.4227 0.071 Uiso 1 1 calc R . .
C28 C -0.0024(2) 0.2092(2) 0.3318(5) 0.0453(15) Uani 1 1 d . . .
C29 C 0.0375(2) 0.2092(2) 0.2552(5) 0.0390(13) Uani 1 1 d . . .
C30 C 0.0557(3) 0.2500 0.2163(7) 0.0345(17) Uani 1 2 d S . .
H30 H 0.0808 0.2500 0.1623 0.041 Uiso 1 2 calc SR . .
C31 C -0.0208(3) 0.2500 0.3670(8) 0.048(2) Uani 1 2 d S . .
H31 H -0.0470 0.2500 0.4172 0.058 Uiso 1 2 calc SR . .
C32 C 0.1113(3) 0.0253(3) -0.1235(10) 0.070(3) Uani 1 1 d . . .
C33 C 0.1358(3) 0.0043(2) -0.0285(11) 0.071(3) Uani 1 1 d . . .
C34 C 0.1647(4) -0.0306(3) -0.0603(14) 0.097(4) Uani 1 1 d . . .
H34 H 0.1832 -0.0430 0.0024 0.117 Uiso 1 1 calc R . .
C35 C 0.1681(4) -0.0479(3) -0.1767(17) 0.125(7) Uani 1 1 d D A .
C36 C 0.1399(6) -0.0304(4) -0.2635(14) 0.121(6) Uani 1 1 d . . .
H36 H 0.1412 -0.0428 -0.3439 0.145 Uiso 1 1 calc R . .
C37 C 0.1086(4) 0.0050(3) -0.2426(11) 0.086(3) Uani 1 1 d . . .
C38 C 0.1306(3) 0.0176(2) 0.1071(10) 0.069(2) Uani 1 1 d . . .
C39 C 0.1554(4) -0.0141(3) 0.1965(12) 0.093(4) Uani 1 1 d . . .
H39A H 0.1505 -0.0041 0.2813 0.139 Uiso 1 1 calc R . .
H39B H 0.1877 -0.0137 0.1783 0.139 Uiso 1 1 calc R . .
H39C H 0.1438 -0.0445 0.1866 0.139 Uiso 1 1 calc R . .
C40 C 0.0814(3) 0.0151(3) 0.1427(9) 0.064(2) Uani 1 1 d . . .
H40A H 0.0779 0.0243 0.2288 0.097 Uiso 1 1 calc R . .
H40B H 0.0706 -0.0156 0.1328 0.097 Uiso 1 1 calc R . .
H40C H 0.0639 0.0351 0.0897 0.097 Uiso 1 1 calc R . .
C41 C 0.1493(3) 0.0643(3) 0.1335(9) 0.068(2) Uani 1 1 d . . .
H41A H 0.1319 0.0866 0.0878 0.102 Uiso 1 1 calc R . .
H41B H 0.1809 0.0657 0.1078 0.102 Uiso 1 1 calc R . .
H41C H 0.1472 0.0705 0.2219 0.102 Uiso 1 1 calc R . .
C42 C 0.0743(5) 0.0177(4) -0.3397(11) 0.104(5) Uani 1 1 d . . .
C43 C 0.0272(4) 0.0155(4) -0.2840(10) 0.102(4) Uani 1 1 d . . .
H43A H 0.0210 -0.0151 -0.2562 0.153 Uiso 1 1 calc R . .
H43B H 0.0049 0.0242 -0.3461 0.153 Uiso 1 1 calc R . .
H43C H 0.0253 0.0360 -0.2138 0.153 Uiso 1 1 calc R . .
C44 C 0.0845(5) 0.0645(4) -0.3932(9) 0.103(4) Uani 1 1 d . . .
H44A H 0.0820 0.0870 -0.3278 0.155 Uiso 1 1 calc R . .
H44B H 0.0629 0.0713 -0.4587 0.155 Uiso 1 1 calc R . .
H44C H 0.1151 0.0649 -0.4269 0.155 Uiso 1 1 calc R . .
C45 C 0.0744(6) -0.0143(5) -0.4525(12) 0.145(7) Uani 1 1 d . . .
H45A H 0.1037 -0.0128 -0.4936 0.217 Uiso 1 1 calc R . .
H45B H 0.0507 -0.0052 -0.5103 0.217 Uiso 1 1 calc R . .
H45C H 0.0687 -0.0449 -0.4248 0.217 Uiso 1 1 calc R . .
C46 C 0.2009(5) -0.0843(3) -0.2129(15) 0.158(6) Uani 1 1 d DU . .
C47A C 0.1706(8) -0.1228(8) -0.275(3) 0.156(7) Uani 0.420(17) 1 d PDU A 1
H47A H 0.1429 -0.1268 -0.2268 0.234 Uiso 0.420(17) 1 calc PR A 1
H47B H 0.1875 -0.1510 -0.2760 0.234 Uiso 0.420(17) 1 calc PR A 1
H47C H 0.1628 -0.1142 -0.3591 0.234 Uiso 0.420(17) 1 calc PR A 1
C48A C 0.2256(10) -0.0689(9) -0.332(2) 0.156(7) Uani 0.420(17) 1 d PDU A 1
H48A H 0.2059 -0.0489 -0.3793 0.234 Uiso 0.420(17) 1 calc PR A 1
H48B H 0.2331 -0.0951 -0.3825 0.234 Uiso 0.420(17) 1 calc PR A 1
H48C H 0.2533 -0.0530 -0.3101 0.234 Uiso 0.420(17) 1 calc PR A 1
C49A C 0.2312(9) -0.1028(9) -0.128(2) 0.156(7) Uani 0.420(17) 1 d PDU A 1
H49A H 0.2146 -0.1195 -0.0655 0.234 Uiso 0.420(17) 1 calc PR A 1
H49B H 0.2485 -0.0788 -0.0892 0.234 Uiso 0.420(17) 1 calc PR A 1
H49C H 0.2518 -0.1230 -0.1715 0.234 Uiso 0.420(17) 1 calc PR A 1
C47B C 0.2105(8) -0.0970(7) -0.3358(18) 0.152(6) Uani 0.580(17) 1 d PDU A 2
H47D H 0.2159 -0.0702 -0.3855 0.228 Uiso 0.580(17) 1 calc PR A 2
H47E H 0.1848 -0.1135 -0.3698 0.228 Uiso 0.580(17) 1 calc PR A 2
H47F H 0.2373 -0.1161 -0.3372 0.228 Uiso 0.580(17) 1 calc PR A 2
C48B C 0.1943(9) -0.1250(6) -0.122(2) 0.152(6) Uani 0.580(17) 1 d PDU A 2
H48D H 0.1857 -0.1138 -0.0403 0.228 Uiso 0.580(17) 1 calc PR A 2
H48E H 0.2225 -0.1418 -0.1152 0.228 Uiso 0.580(17) 1 calc PR A 2
H48F H 0.1706 -0.1447 -0.1531 0.228 Uiso 0.580(17) 1 calc PR A 2
C49B C 0.2494(6) -0.0701(6) -0.158(2) 0.152(6) Uani 0.580(17) 1 d PDU A 2
H49D H 0.2476 -0.0682 -0.0684 0.228 Uiso 0.580(17) 1 calc PR A 2
H49E H 0.2581 -0.0410 -0.1920 0.228 Uiso 0.580(17) 1 calc PR A 2
H49F H 0.2719 -0.0926 -0.1814 0.228 Uiso 0.580(17) 1 calc PR A 2
C50 C -0.0210(3) 0.0934(3) -0.0045(8) 0.0589(19) Uani 1 1 d . . .
H50A H -0.0039 0.0754 0.0562 0.071 Uiso 1 1 calc R . .
H50B H -0.0237 0.0760 -0.0816 0.071 Uiso 1 1 calc R . .
C51 C -0.0663(3) 0.1045(3) 0.0443(12) 0.083(3) Uani 1 1 d . . .
H51A H -0.0891 0.0836 0.0112 0.100 Uiso 1 1 calc R . .
H51B H -0.0665 0.1025 0.1353 0.100 Uiso 1 1 calc R . .
C52 C -0.0758(3) 0.1498(4) 0.0051(13) 0.086(3) Uani 1 1 d . . .
H52A H -0.0952 0.1652 0.0657 0.103 Uiso 1 1 calc R . .
H52B H -0.0911 0.1499 -0.0759 0.103 Uiso 1 1 calc R . .
C53 C -0.0301(2) 0.1722(3) -0.0031(7) 0.0517(17) Uani 1 1 d . . .
H53A H -0.0296 0.1944 -0.0706 0.062 Uiso 1 1 calc R . .
H53B H -0.0227 0.1874 0.0751 0.062 Uiso 1 1 calc R . .
C54 C 0.8460(8) 0.2500 0.073(2) 0.134(6) Uani 1 2 d SDU . .
H54A H 0.8530 0.2769 0.0235 0.160 Uiso 0.50 1 calc PR . .
H54B H 0.8530 0.2231 0.0235 0.160 Uiso 0.50 1 calc PR . .
C55 C 0.7997(8) 0.2500 0.109(2) 0.169(8) Uani 1 2 d SDU . .
H55A H 0.7846 0.2768 0.0751 0.203 Uiso 0.50 1 calc PR . .
H55B H 0.7846 0.2232 0.0751 0.203 Uiso 0.50 1 calc PR . .
C56 C 0.7961(9) 0.2500 0.235(2) 0.156(8) Uani 1 2 d SDU . .
H56A H 0.7790 0.2232 0.2613 0.188 Uiso 0.50 1 calc PR . .
H56B H 0.7790 0.2768 0.2613 0.188 Uiso 0.50 1 calc PR . .
C57 C 0.8385(10) 0.2500 0.292(2) 0.189(9) Uani 1 2 d SDU . .
H57A H 0.8421 0.2231 0.3447 0.227 Uiso 0.50 1 calc PR . .
H57B H 0.8421 0.2769 0.3447 0.227 Uiso 0.50 1 calc PR . .
B1 B 0.0727(3) 0.2500 -0.0901(10) 0.043(2) Uani 1 2 d S . .
K1 K 0.16942(7) 0.2500 -0.1807(2) 0.0526(5) Uani 1 2 d S . .
N1 N 0.09151(19) 0.16433(17) 0.1309(5) 0.0414(12) Uani 1 1 d . . .
N2 N 0.1625(2) 0.15943(18) -0.0370(5) 0.0450(12) Uani 1 1 d . . .
N3 N 0.13155(19) 0.1600(2) -0.2804(5) 0.0488(14) Uani 1 1 d . . .
N4 N 0.0368(2) 0.1645(2) -0.2973(5) 0.0528(15) Uani 1 1 d . . .
O1 O 0.08882(17) 0.06550(16) -0.1045(5) 0.0532(12) Uani 1 1 d . . .
O2 O 0.00182(17) 0.13583(15) -0.0277(4) 0.0476(11) Uani 1 1 d . . .
O3 O 0.8725(6) 0.2500 0.191(2) 0.178(6) Uani 1 2 d SDU . .
U1 U 0.083520(7) 0.139890(7) -0.100389(19) 0.04000(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.295(9) . ?
C1 C2 1.404(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(11) . ?
C2 N2 1.391(9) . ?
C3 C4 1.372(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(11) . ?
C4 K1 3.392(10) . ?
C4 H4 0.9500 . ?
C5 N2 1.367(9) . ?
C5 C6 1.517(11) . ?
C5 K1 3.007(7) . ?
C6 C11 1.517(12) . ?
C6 C9 1.550(11) . ?
C6 C7 1.555(11) . ?
C6 K1 3.488(7) . ?
C7 C8 1.522(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.539(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N3 1.358(9) . ?
C11 C12 1.397(14) . ?
C11 K1 3.012(8) . ?
C12 C13 1.370(15) . ?
C12 K1 3.414(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(12) . ?
C13 H13 0.9500 . ?
C14 N3 1.383(11) . ?
C14 C15 1.417(12) . ?
C15 N4 1.288(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.357(12) . ?
C16 N4 1.434(9) . ?
C16 C21 1.437(13) . ?
C17 C18 1.410(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.415(16) . ?
C19 H19 0.9500 . ?
C20 C23 1.395(12) . ?
C20 C21 1.440(10) . ?
C21 C22 1.405(10) . ?
C22 C21 1.405(10) 7_565 ?
C22 H22 0.9500 . ?
C23 C20 1.395(12) 7_565 ?
C23 H23 0.9500 . ?
C24 C26 1.354(10) . ?
C24 N1 1.428(9) . ?
C24 C29 1.440(9) . ?
C25 C27 1.344(13) . ?
C25 C26 1.415(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.428(10) . ?
C27 H27 0.9500 . ?
C28 C31 1.390(9) . ?
C28 C29 1.449(9) . ?
C29 C30 1.399(7) . ?
C30 C29 1.399(7) 7_565 ?
C30 H30 0.9500 . ?
C31 C28 1.390(9) 7_565 ?
C31 H31 0.9500 . ?
C32 O1 1.391(9) . ?
C32 C33 1.409(15) . ?
C32 C37 1.432(14) . ?
C33 C34 1.396(12) . ?
C33 C38 1.534(14) . ?
C34 C35 1.37(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.36(2) . ?
C35 C46 1.514(12) . ?
C36 C37 1.428(17) . ?
C36 H36 0.9500 . ?
C37 C42 1.515(19) . ?
C38 C40 1.513(12) . ?
C38 C41 1.531(11) . ?
C38 C39 1.544(13) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.525(16) . ?
C42 C44 1.545(17) . ?
C42 C45 1.555(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C49A 1.400(16) . ?
C46 C47B 1.418(15) . ?
C46 C48A 1.560(16) . ?
C46 C48B 1.582(15) . ?
C46 C47A 1.609(16) . ?
C46 C49B 1.614(16) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50 O2 1.461(9) . ?
C50 C51 1.484(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.448(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.515(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O2 1.467(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.429(17) . ?
C54 O3 1.502(17) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.373(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.406(18) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 O3 1.496(17) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
B1 K1 3.036(11) . ?
K1 C5 3.007(7) 7_565 ?
K1 C11 3.012(8) 7_565 ?
K1 N3 3.114(6) 7_565 ?
K1 N3 3.114(6) . ?
K1 N2 3.134(6) 7_565 ?
K1 N2 3.134(6) . ?
K1 C4 3.392(10) 7_565 ?
K1 C12 3.414(13) 7_565 ?
N1 U1 2.628(5) . ?
N2 U1 2.513(6) . ?
N3 U1 2.494(6) . ?
N4 U1 2.655(6) . ?
O1 U1 2.231(5) . ?
O2 U1 2.554(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.9(7) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 N2 109.7(7) . . ?
C3 C2 C1 131.0(7) . . ?
N2 C2 C1 119.3(7) . . ?
C4 C3 C2 106.7(7) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
C3 C4 C5 108.2(8) . . ?
C3 C4 K1 92.4(6) . . ?
C5 C4 K1 62.2(5) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
K1 C4 H4 111.2 . . ?
N2 C5 C4 109.4(7) . . ?
N2 C5 C6 120.4(6) . . ?
C4 C5 C6 130.1(7) . . ?
N2 C5 K1 82.4(4) . . ?
C4 C5 K1 93.7(5) . . ?
C6 C5 K1 95.2(5) . . ?
C5 C6 C11 110.0(6) . . ?
C5 C6 C9 110.1(7) . . ?
C11 C6 C9 108.3(7) . . ?
C5 C6 C7 109.9(7) . . ?
C11 C6 C7 110.8(7) . . ?
C9 C6 C7 107.8(7) . . ?
C5 C6 K1 59.2(4) . . ?
C11 C6 K1 59.4(4) . . ?
C9 C6 K1 152.0(5) . . ?
C7 C6 K1 100.2(5) . . ?
C8 C7 C6 113.6(9) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C6 112.2(11) . . ?
C10 C9 H9A 109.2 . . ?
C6 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C6 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 109.2(8) . . ?
N3 C11 C6 121.4(8) . . ?
C12 C11 C6 129.3(8) . . ?
N3 C11 K1 81.4(4) . . ?
C12 C11 K1 94.3(8) . . ?
C6 C11 K1 95.0(4) . . ?
C13 C12 C11 108.1(8) . . ?
C13 C12 K1 91.9(9) . . ?
C11 C12 K1 61.6(6) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
K1 C12 H12 112.2 . . ?
C12 C13 C14 106.4(10) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 H13 126.8 . . ?
N3 C14 C13 109.5(8) . . ?
N3 C14 C15 121.0(7) . . ?
C13 C14 C15 129.4(9) . . ?
N4 C15 C14 122.6(8) . . ?
N4 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 N4 119.1(9) . . ?
C17 C16 C21 120.4(8) . . ?
N4 C16 C21 120.5(8) . . ?
C16 C17 C18 121.2(11) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 120.3(11) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.7(9) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C23 C20 C19 121.9(8) . . ?
C23 C20 C21 119.4(10) . . ?
C19 C20 C21 118.7(11) . . ?
C22 C21 C16 123.2(7) . . ?
C22 C21 C20 118.1(10) . . ?
C16 C21 C20 118.8(9) . . ?
C21 C22 C21 122.9(10) . 7_565 ?
C21 C22 H22 118.6 . . ?
C21 C22 H22 118.6 7_565 . ?
C20 C23 C20 122.2(11) 7_565 . ?
C20 C23 H23 118.9 7_565 . ?
C20 C23 H23 118.9 . . ?
C26 C24 N1 119.3(6) . . ?
C26 C24 C29 120.1(7) . . ?
N1 C24 C29 120.5(6) . . ?
C27 C25 C26 120.9(7) . . ?
C27 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C24 C26 C25 121.5(8) . . ?
C24 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C25 C27 C28 120.6(8) . . ?
C25 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C31 C28 C27 122.5(7) . . ?
C31 C28 C29 118.5(7) . . ?
C27 C28 C29 119.0(7) . . ?
C30 C29 C24 122.9(6) . . ?
C30 C29 C28 119.3(6) . . ?
C24 C29 C28 117.8(6) . . ?
C29 C30 C29 121.3(8) 7_565 . ?
C29 C30 H30 119.3 7_565 . ?
C29 C30 H30 119.3 . . ?
C28 C31 C28 122.8(9) 7_565 . ?
C28 C31 H31 118.6 7_565 . ?
C28 C31 H31 118.6 . . ?
O1 C32 C33 121.6(8) . . ?
O1 C32 C37 118.2(10) . . ?
C33 C32 C37 120.2(9) . . ?
C34 C33 C32 117.9(11) . . ?
C34 C33 C38 119.5(10) . . ?
C32 C33 C38 122.5(7) . . ?
C35 C34 C33 123.7(14) . . ?
C35 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
C36 C35 C34 116.7(10) . . ?
C36 C35 C46 119.4(14) . . ?
C34 C35 C46 123.9(15) . . ?
C35 C36 C37 125.0(13) . . ?
C35 C36 H36 117.5 . . ?
C37 C36 H36 117.5 . . ?
C36 C37 C32 114.9(13) . . ?
C36 C37 C42 120.9(11) . . ?
C32 C37 C42 124.2(9) . . ?
C40 C38 C41 110.3(7) . . ?
C40 C38 C33 109.2(8) . . ?
C41 C38 C33 112.3(8) . . ?
C40 C38 C39 105.6(8) . . ?
C41 C38 C39 105.6(8) . . ?
C33 C38 C39 113.4(8) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 C43 109.2(10) . . ?
C37 C42 C44 110.9(10) . . ?
C43 C42 C44 111.6(12) . . ?
C37 C42 C45 113.2(12) . . ?
C43 C42 C45 106.7(10) . . ?
C44 C42 C45 105.1(10) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C49A C46 C47B 112.5(16) . . ?
C49A C46 C35 121.9(15) . . ?
C47B C46 C35 124.5(14) . . ?
C49A C46 C48A 111.0(16) . . ?
C47B C46 C48A 37.0(12) . . ?
C35 C46 C48A 107.7(13) . . ?
C49A C46 C48B 50.6(14) . . ?
C47B C46 C48B 114.1(13) . . ?
C35 C46 C48B 108.2(11) . . ?
C48A C46 C48B 143.8(14) . . ?
C49A C46 C47A 110.6(15) . . ?
C47B C46 C47A 61.8(15) . . ?
C35 C46 C47A 105.3(12) . . ?
C48A C46 C47A 97.3(15) . . ?
C48B C46 C47A 69.0(15) . . ?
C49A C46 C49B 44.6(15) . . ?
C47B C46 C49B 103.7(13) . . ?
C35 C46 C49B 106.8(10) . . ?
C48A C46 C49B 79.0(15) . . ?
C48B C46 C49B 94.7(14) . . ?
C47A C46 C49B 147.2(13) . . ?
C46 C47A H47A 109.5 . . ?
C46 C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C46 C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C46 C48A H48A 109.5 . . ?
C46 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C46 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C46 C49A H49A 109.5 . . ?
C46 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C46 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C46 C47B H47D 109.5 . . ?
C46 C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C46 C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C46 C48B H48D 109.5 . . ?
C46 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C46 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C46 C49B H49D 109.5 . . ?
C46 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C46 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
O2 C50 C51 106.6(7) . . ?
O2 C50 H50A 110.4 . . ?
C51 C50 H50A 110.4 . . ?
O2 C50 H50B 110.4 . . ?
C51 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
C52 C51 C50 106.4(8) . . ?
C52 C51 H51A 110.5 . . ?
C50 C51 H51A 110.5 . . ?
C52 C51 H51B 110.5 . . ?
C50 C51 H51B 110.5 . . ?
H51A C51 H51B 108.6 . . ?
C51 C52 C53 104.8(8) . . ?
C51 C52 H52A 110.8 . . ?
C53 C52 H52A 110.8 . . ?
C51 C52 H52B 110.8 . . ?
C53 C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?
O2 C53 C52 105.2(6) . . ?
O2 C53 H53A 110.7 . . ?
C52 C53 H53A 110.7 . . ?
O2 C53 H53B 110.7 . . ?
C52 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C55 C54 O3 105.6(19) . . ?
C55 C54 H54A 110.6 . . ?
O3 C54 H54A 110.6 . . ?
C55 C54 H54B 110.6 . . ?
O3 C54 H54B 110.6 . . ?
H54A C54 H54B 108.7 . . ?
C56 C55 C54 110(2) . . ?
C56 C55 H55A 109.6 . . ?
C54 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
C54 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C55 C56 C57 112(2) . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
C57 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C56 C57 O3 106(2) . . ?
C56 C57 H57A 110.5 . . ?
O3 C57 H57A 110.5 . . ?
C56 C57 H57B 110.5 . . ?
O3 C57 H57B 110.5 . . ?
H57A C57 H57B 108.7 . . ?
C5 K1 C5 124.1(3) 7_565 . ?
C5 K1 C11 48.8(2) 7_565 7_565 ?
C5 K1 C11 155.2(2) . 7_565 ?
C5 K1 C11 155.2(2) 7_565 . ?
C5 K1 C11 48.8(2) . . ?
C11 K1 C11 124.9(4) 7_565 . ?
C5 K1 B1 102.60(18) 7_565 . ?
C5 K1 B1 102.60(18) . . ?
C11 K1 B1 102.21(18) 7_565 . ?
C11 K1 B1 102.21(18) . . ?
C5 K1 N3 58.05(18) 7_565 7_565 ?
C5 K1 N3 177.8(2) . 7_565 ?
C11 K1 N3 25.55(17) 7_565 7_565 ?
C11 K1 N3 129.2(2) . 7_565 ?
B1 K1 N3 76.77(14) . 7_565 ?
C5 K1 N3 177.8(2) 7_565 . ?
C5 K1 N3 58.05(18) . . ?
C11 K1 N3 129.2(2) 7_565 . ?
C11 K1 N3 25.55(17) . . ?
B1 K1 N3 76.77(14) . . ?
N3 K1 N3 119.8(2) 7_565 . ?
C5 K1 N2 25.62(18) 7_565 7_565 ?
C5 K1 N2 128.8(2) . 7_565 ?
C11 K1 N2 57.7(2) 7_565 7_565 ?
C11 K1 N2 177.3(2) . 7_565 ?
B1 K1 N2 77.09(15) . 7_565 ?
N3 K1 N2 53.26(16) 7_565 7_565 ?
N3 K1 N2 153.86(17) . 7_565 ?
C5 K1 N2 128.8(2) 7_565 . ?
C5 K1 N2 25.62(18) . . ?
C11 K1 N2 177.3(2) 7_565 . ?
C11 K1 N2 57.7(2) . . ?
B1 K1 N2 77.09(15) . . ?
N3 K1 N2 153.86(17) 7_565 . ?
N3 K1 N2 53.26(16) . . ?
N2 K1 N2 119.7(2) 7_565 . ?
C5 K1 C4 24.07(19) 7_565 7_565 ?
C5 K1 C4 100.0(2) . 7_565 ?
C11 K1 C4 70.4(2) 7_565 7_565 ?
C11 K1 C4 139.1(2) . 7_565 ?
B1 K1 C4 111.3(2) . 7_565 ?
N3 K1 C4 82.12(18) 7_565 7_565 ?
N3 K1 C4 158.09(19) . 7_565 ?
N2 K1 C4 40.05(19) 7_565 7_565 ?
N2 K1 C4 107.39(19) . 7_565 ?
C5 K1 C4 100.0(2) 7_565 . ?
C5 K1 C4 24.07(19) . . ?
C11 K1 C4 139.1(2) 7_565 . ?
C11 K1 C4 70.4(2) . . ?
B1 K1 C4 111.3(2) . . ?
N3 K1 C4 158.09(19) 7_565 . ?
N3 K1 C4 82.12(18) . . ?
N2 K1 C4 107.39(19) 7_565 . ?
N2 K1 C4 40.05(19) . . ?
C4 K1 C4 76.0(3) 7_565 . ?
C5 K1 C12 70.3(3) 7_565 7_565 ?
C5 K1 C12 139.5(3) . 7_565 ?
C11 K1 C12 24.1(3) 7_565 7_565 ?
C11 K1 C12 100.9(3) . 7_565 ?
B1 K1 C12 110.9(2) . 7_565 ?
N3 K1 C12 39.9(2) 7_565 7_565 ?
N3 K1 C12 107.9(3) . 7_565 ?
N2 K1 C12 81.8(3) 7_565 7_565 ?
N2 K1 C12 158.6(3) . 7_565 ?
C4 K1 C12 88.6(3) 7_565 7_565 ?
C4 K1 C12 137.7(3) . 7_565 ?
C1 N1 C24 119.4(6) . . ?
C1 N1 U1 114.4(5) . . ?
C24 N1 U1 125.8(4) . . ?
C5 N2 C2 106.0(6) . . ?
C5 N2 U1 136.8(5) . . ?
C2 N2 U1 116.8(5) . . ?
C5 N2 K1 72.0(4) . . ?
C2 N2 K1 96.5(4) . . ?
U1 N2 K1 97.22(18) . . ?
C11 N3 C14 106.7(7) . . ?
C11 N3 U1 137.0(5) . . ?
C14 N3 U1 116.1(5) . . ?
C11 N3 K1 73.0(4) . . ?
C14 N3 K1 96.4(5) . . ?
U1 N3 K1 98.14(18) . . ?
C15 N4 C16 117.0(7) . . ?
C15 N4 U1 113.1(5) . . ?
C16 N4 U1 129.8(4) . . ?
C32 O1 U1 154.0(5) . . ?
C50 O2 C53 108.2(6) . . ?
C50 O2 U1 122.3(4) . . ?
C53 O2 U1 129.4(4) . . ?
C57 O3 C54 106.1(18) . . ?
O1 U1 N3 100.60(19) . . ?
O1 U1 N2 99.89(18) . . ?
N3 U1 N2 68.00(19) . . ?
O1 U1 O2 91.47(17) . . ?
N3 U1 O2 142.86(18) . . ?
N2 U1 O2 144.34(17) . . ?
O1 U1 N1 106.88(17) . . ?
N3 U1 N1 129.15(18) . . ?
N2 U1 N1 65.72(18) . . ?
O2 U1 N1 78.65(16) . . ?
O1 U1 N4 107.3(2) . . ?
N3 U1 N4 66.44(19) . . ?
N2 U1 N4 130.11(19) . . ?
O2 U1 N4 76.45(16) . . ?
N1 U1 N4 137.77(18) . . ?
O1 U1 K1 136.51(13) . . ?
N3 U1 K1 46.40(13) . . ?
N2 U1 K1 46.92(13) . . ?
O2 U1 K1 132.01(10) . . ?
N1 U1 K1 85.78(12) . . ?
N4 U1 K1 86.17(14) . . ?

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 C1 C2 C3 -178.8(8) . . . . ?
N1 C1 C2 N2 0.6(11) . . . . ?
N2 C2 C3 C4 -1.2(11) . . . . ?
C1 C2 C3 C4 178.3(8) . . . . ?
C2 C3 C4 C5 0.9(11) . . . . ?
C2 C3 C4 K1 62.4(7) . . . . ?
C3 C4 C5 N2 -0.3(11) . . . . ?
K1 C4 C5 N2 -83.2(5) . . . . ?
C3 C4 C5 C6 -177.1(8) . . . . ?
K1 C4 C5 C6 99.9(9) . . . . ?
C3 C4 C5 K1 83.0(8) . . . . ?
N2 C5 C6 C11 52.2(9) . . . . ?
C4 C5 C6 C11 -131.2(9) . . . . ?
K1 C5 C6 C11 -31.9(6) . . . . ?
N2 C5 C6 C9 -67.0(9) . . . . ?
C4 C5 C6 C9 109.5(10) . . . . ?
K1 C5 C6 C9 -151.2(6) . . . . ?
N2 C5 C6 C7 174.4(7) . . . . ?
C4 C5 C6 C7 -9.0(12) . . . . ?
K1 C5 C6 C7 90.2(6) . . . . ?
N2 C5 C6 K1 84.2(6) . . . . ?
C4 C5 C6 K1 -99.3(9) . . . . ?
C5 C6 C7 C8 -58.0(13) . . . . ?
C11 C6 C7 C8 63.7(12) . . . . ?
C9 C6 C7 C8 -178.0(11) . . . . ?
K1 C6 C7 C8 2.7(12) . . . . ?
C5 C6 C9 C10 -62.2(12) . . . . ?
C11 C6 C9 C10 177.5(10) . . . . ?
C7 C6 C9 C10 57.6(13) . . . . ?
K1 C6 C9 C10 -123.8(14) . . . . ?
C5 C6 C11 N3 -51.1(10) . . . . ?
C9 C6 C11 N3 69.3(9) . . . . ?
C7 C6 C11 N3 -172.8(7) . . . . ?
K1 C6 C11 N3 -83.0(7) . . . . ?
C5 C6 C11 C12 131.6(11) . . . . ?
C9 C6 C11 C12 -108.1(12) . . . . ?
C7 C6 C11 C12 9.9(14) . . . . ?
K1 C6 C11 C12 99.7(12) . . . . ?
C5 C6 C11 K1 31.9(6) . . . . ?
C9 C6 C11 K1 152.2(5) . . . . ?
C7 C6 C11 K1 -89.8(6) . . . . ?
N3 C11 C12 C13 0.3(16) . . . . ?
C6 C11 C12 C13 177.9(11) . . . . ?
K1 C11 C12 C13 -82.1(13) . . . . ?
N3 C11 C12 K1 82.4(6) . . . . ?
C6 C11 C12 K1 -100.0(10) . . . . ?
C11 C12 C13 C14 -0.7(18) . . . . ?
K1 C12 C13 C14 -61.3(12) . . . . ?
C12 C13 C14 N3 0.8(17) . . . . ?
C12 C13 C14 C15 -175.8(12) . . . . ?
N3 C14 C15 N4 -0.3(15) . . . . ?
C13 C14 C15 N4 175.9(13) . . . . ?
N4 C16 C17 C18 -178.3(7) . . . . ?
C21 C16 C17 C18 1.4(11) . . . . ?
C16 C17 C18 C19 -0.1(13) . . . . ?
C17 C18 C19 C20 -1.3(14) . . . . ?
C18 C19 C20 C23 -179.6(10) . . . . ?
C18 C19 C20 C21 1.3(13) . . . . ?
C17 C16 C21 C22 178.1(8) . . . . ?
N4 C16 C21 C22 -2.1(11) . . . . ?
C17 C16 C21 C20 -1.3(10) . . . . ?
N4 C16 C21 C20 178.4(6) . . . . ?
C23 C20 C21 C22 1.4(12) . . . . ?
C19 C20 C21 C22 -179.5(8) . . . . ?
C23 C20 C21 C16 -179.2(8) . . . . ?
C19 C20 C21 C16 0.0(11) . . . . ?
C16 C21 C22 C21 178.8(6) . . . 7_565 ?
C20 C21 C22 C21 -1.7(14) . . . 7_565 ?
C19 C20 C23 C20 179.8(8) . . . 7_565 ?
C21 C20 C23 C20 -1.1(17) . . . 7_565 ?
N1 C24 C26 C25 -173.9(7) . . . . ?
C29 C24 C26 C25 1.7(11) . . . . ?
C27 C25 C26 C24 0.8(12) . . . . ?
C26 C25 C27 C28 -1.4(12) . . . . ?
C25 C27 C28 C31 -178.1(8) . . . . ?
C25 C27 C28 C29 -0.4(10) . . . . ?
C26 C24 C29 C30 178.9(7) . . . . ?
N1 C24 C29 C30 -5.6(10) . . . . ?
C26 C24 C29 C28 -3.5(9) . . . . ?
N1 C24 C29 C28 172.1(6) . . . . ?
C31 C28 C29 C30 -1.7(10) . . . . ?
C27 C28 C29 C30 -179.5(6) . . . . ?
C31 C28 C29 C24 -179.4(6) . . . . ?
C27 C28 C29 C24 2.8(9) . . . . ?
C24 C29 C30 C29 -179.0(5) . . . 7_565 ?
C28 C29 C30 C29 3.5(12) . . . 7_565 ?
C27 C28 C31 C28 177.7(6) . . . 7_565 ?
C29 C28 C31 C28 0.0(13) . . . 7_565 ?
O1 C32 C33 C34 -167.2(8) . . . . ?
C37 C32 C33 C34 13.9(13) . . . . ?
O1 C32 C33 C38 14.5(12) . . . . ?
C37 C32 C33 C38 -164.3(8) . . . . ?
C32 C33 C34 C35 -5.4(15) . . . . ?
C38 C33 C34 C35 172.9(10) . . . . ?
C33 C34 C35 C36 -2.4(17) . . . . ?
C33 C34 C35 C46 177.2(10) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C46 C35 C36 C37 -177.7(10) . . . . ?
C35 C36 C37 C32 6.2(17) . . . . ?
C35 C36 C37 C42 -171.4(12) . . . . ?
O1 C32 C37 C36 167.1(8) . . . . ?
C33 C32 C37 C36 -14.0(13) . . . . ?
O1 C32 C37 C42 -15.4(14) . . . . ?
C33 C32 C37 C42 163.5(9) . . . . ?
C34 C33 C38 C40 -124.0(8) . . . . ?
C32 C33 C38 C40 54.3(10) . . . . ?
C34 C33 C38 C41 113.3(9) . . . . ?
C32 C33 C38 C41 -68.5(11) . . . . ?
C34 C33 C38 C39 -6.4(12) . . . . ?
C32 C33 C38 C39 171.8(8) . . . . ?
C36 C37 C42 C43 124.5(10) . . . . ?
C32 C37 C42 C43 -52.8(13) . . . . ?
C36 C37 C42 C44 -112.1(11) . . . . ?
C32 C37 C42 C44 70.6(13) . . . . ?
C36 C37 C42 C45 5.8(15) . . . . ?
C32 C37 C42 C45 -171.5(9) . . . . ?
C36 C35 C46 C49A 178.6(19) . . . . ?
C34 C35 C46 C49A -1(2) . . . . ?
C36 C35 C46 C47B 11(2) . . . . ?
C34 C35 C46 C47B -168.2(16) . . . . ?
C36 C35 C46 C48A 48.5(19) . . . . ?
C34 C35 C46 C48A -131.1(17) . . . . ?
C36 C35 C46 C48B -127.0(17) . . . . ?
C34 C35 C46 C48B 53.4(18) . . . . ?
C36 C35 C46 C47A -54.5(19) . . . . ?
C34 C35 C46 C47A 125.8(17) . . . . ?
C36 C35 C46 C49B 132.0(15) . . . . ?
C34 C35 C46 C49B -47.6(17) . . . . ?
O2 C50 C51 C52 21.7(12) . . . . ?
C50 C51 C52 C53 -29.7(12) . . . . ?
C51 C52 C53 O2 26.7(11) . . . . ?
O3 C54 C55 C56 0.000(1) . . . . ?
C54 C55 C56 C57 0.000(1) . . . . ?
C55 C56 C57 O3 0.000(1) . . . . ?
N2 C5 K1 C5 109.6(4) . . . 7_565 ?
C4 C5 K1 C5 0.5(8) . . . 7_565 ?
C6 C5 K1 C5 -130.3(4) . . . 7_565 ?
N2 C5 K1 C11 174.0(5) . . . 7_565 ?
C4 C5 K1 C11 64.9(8) . . . 7_565 ?
C6 C5 K1 C11 -65.9(7) . . . 7_565 ?
N2 C5 K1 C11 -100.6(5) . . . . ?
C4 C5 K1 C11 150.3(6) . . . . ?
C6 C5 K1 C11 19.4(4) . . . . ?
N2 C5 K1 B1 -5.3(5) . . . . ?
C4 C5 K1 B1 -114.4(6) . . . . ?
C6 C5 K1 B1 114.7(4) . . . . ?
N2 C5 K1 N3 -78(6) . . . 7_565 ?
C4 C5 K1 N3 172(5) . . . 7_565 ?
C6 C5 K1 N3 42(6) . . . 7_565 ?
N2 C5 K1 N3 -70.7(4) . . . . ?
C4 C5 K1 N3 -179.9(6) . . . . ?
C6 C5 K1 N3 49.3(4) . . . . ?
N2 C5 K1 N2 78.1(4) . . . 7_565 ?
C4 C5 K1 N2 -31.0(6) . . . 7_565 ?
C6 C5 K1 N2 -161.8(4) . . . 7_565 ?
C4 C5 K1 N2 -109.1(7) . . . . ?
C6 C5 K1 N2 120.0(6) . . . . ?
N2 C5 K1 C4 109.4(4) . . . 7_565 ?
C4 C5 K1 C4 0.3(4) . . . 7_565 ?
C6 C5 K1 C4 -130.5(4) . . . 7_565 ?
N2 C5 K1 C4 109.1(7) . . . . ?
C6 C5 K1 C4 -130.8(8) . . . . ?
N2 C5 K1 C12 -150.9(5) . . . 7_565 ?
C4 C5 K1 C12 100.0(6) . . . 7_565 ?
C6 C5 K1 C12 -30.8(6) . . . 7_565 ?
N3 C11 K1 C5 -175.2(5) . . . 7_565 ?
C12 C11 K1 C5 -66.4(8) . . . 7_565 ?
C6 C11 K1 C5 63.8(8) . . . 7_565 ?
N3 C11 K1 C5 101.6(5) . . . . ?
C12 C11 K1 C5 -149.6(6) . . . . ?
C6 C11 K1 C5 -19.4(4) . . . . ?
N3 C11 K1 C11 -109.1(5) . . . 7_565 ?
C12 C11 K1 C11 -0.2(7) . . . 7_565 ?
C6 C11 K1 C11 129.9(4) . . . 7_565 ?
N3 C11 K1 B1 5.5(5) . . . . ?
C12 C11 K1 B1 114.3(6) . . . . ?
C6 C11 K1 B1 -115.6(5) . . . . ?
N3 C11 K1 N3 -77.3(5) . . . 7_565 ?
C12 C11 K1 N3 31.5(6) . . . 7_565 ?
C6 C11 K1 N3 161.6(4) . . . 7_565 ?
C12 C11 K1 N3 108.8(8) . . . . ?
C6 C11 K1 N3 -121.1(8) . . . . ?
N3 C11 K1 N2 80(4) . . . 7_565 ?
C12 C11 K1 N2 -171(4) . . . 7_565 ?
C6 C11 K1 N2 -41(4) . . . 7_565 ?
N3 C11 K1 N2 71.4(5) . . . . ?
C12 C11 K1 N2 -179.7(6) . . . . ?
C6 C11 K1 N2 -49.6(4) . . . . ?
N3 C11 K1 C4 150.5(4) . . . 7_565 ?
C12 C11 K1 C4 -100.7(6) . . . 7_565 ?
C6 C11 K1 C4 29.4(6) . . . 7_565 ?
N3 C11 K1 C4 114.0(5) . . . . ?
C12 C11 K1 C4 -137.2(6) . . . . ?
C6 C11 K1 C4 -7.0(4) . . . . ?
N3 C11 K1 C12 -109.0(5) . . . 7_565 ?
C12 C11 K1 C12 -0.1(4) . . . 7_565 ?
C6 C11 K1 C12 130.0(5) . . . 7_565 ?
C3 C4 K1 C5 71.1(6) . . . 7_565 ?
C5 C4 K1 C5 -179.6(6) . . . 7_565 ?
C3 C4 K1 C5 -109.3(8) . . . . ?
C3 C4 K1 C11 106.2(6) . . . 7_565 ?
C5 C4 K1 C11 -144.5(5) . . . 7_565 ?
C3 C4 K1 C11 -132.7(6) . . . . ?
C5 C4 K1 C11 -23.3(5) . . . . ?
C3 C4 K1 B1 -36.8(6) . . . . ?
C5 C4 K1 B1 72.5(6) . . . . ?
C3 C4 K1 N3 71.4(8) . . . 7_565 ?
C5 C4 K1 N3 -179.2(5) . . . 7_565 ?
C3 C4 K1 N3 -109.2(6) . . . . ?
C5 C4 K1 N3 0.1(5) . . . . ?
C3 C4 K1 N2 45.8(6) . . . 7_565 ?
C5 C4 K1 N2 155.1(5) . . . 7_565 ?
C3 C4 K1 N2 -69.9(6) . . . . ?
C5 C4 K1 N2 39.4(5) . . . . ?
C3 C4 K1 C4 71.0(6) . . . 7_565 ?
C5 C4 K1 C4 -179.7(4) . . . 7_565 ?
C3 C4 K1 C12 142.7(6) . . . 7_565 ?
C5 C4 K1 C12 -107.9(6) . . . 7_565 ?
C2 C1 N1 C24 178.9(6) . . . . ?
C2 C1 N1 U1 -7.3(8) . . . . ?
C26 C24 N1 C1 -116.3(8) . . . . ?
C29 C24 N1 C1 68.1(8) . . . . ?
C26 C24 N1 U1 70.7(8) . . . . ?
C29 C24 N1 U1 -104.9(6) . . . . ?
C4 C5 N2 C2 -0.5(9) . . . . ?
C6 C5 N2 C2 176.7(7) . . . . ?
K1 C5 N2 C2 -91.7(5) . . . . ?
C4 C5 N2 U1 172.5(6) . . . . ?
C6 C5 N2 U1 -10.4(11) . . . . ?
K1 C5 N2 U1 81.2(6) . . . . ?
C4 C5 N2 K1 91.3(6) . . . . ?
C6 C5 N2 K1 -91.5(7) . . . . ?
C3 C2 N2 C5 1.0(9) . . . . ?
C1 C2 N2 C5 -178.5(6) . . . . ?
C3 C2 N2 U1 -173.5(6) . . . . ?
C1 C2 N2 U1 6.9(8) . . . . ?
C3 C2 N2 K1 -72.1(7) . . . . ?
C1 C2 N2 K1 108.4(6) . . . . ?
C5 K1 N2 C5 -89.4(5) 7_565 . . . ?
C11 K1 N2 C5 -110(4) 7_565 . . . ?
C11 K1 N2 C5 61.0(4) . . . . ?
B1 K1 N2 C5 174.7(5) . . . . ?
N3 K1 N2 C5 175.1(5) 7_565 . . . ?
N3 K1 N2 C5 91.7(4) . . . . ?
N2 K1 N2 C5 -118.5(4) 7_565 . . . ?
C4 K1 N2 C5 -76.7(4) 7_565 . . . ?
C4 K1 N2 C5 -36.8(4) . . . . ?
C12 K1 N2 C5 59.9(7) 7_565 . . . ?
C5 K1 N2 C2 15.4(5) 7_565 . . . ?
C5 K1 N2 C2 104.8(6) . . . . ?
C11 K1 N2 C2 -5(4) 7_565 . . . ?
C11 K1 N2 C2 165.8(5) . . . . ?
B1 K1 N2 C2 -80.5(5) . . . . ?
N3 K1 N2 C2 -80.1(6) 7_565 . . . ?
N3 K1 N2 C2 -163.5(5) . . . . ?
N2 K1 N2 C2 -13.8(6) 7_565 . . . ?
C4 K1 N2 C2 28.1(5) 7_565 . . . ?
C4 K1 N2 C2 68.0(5) . . . . ?
C12 K1 N2 C2 164.7(6) 7_565 . . . ?
C5 K1 N2 U1 133.5(2) 7_565 . . . ?
C5 K1 N2 U1 -137.1(5) . . . . ?
C11 K1 N2 U1 113(4) 7_565 . . . ?
C11 K1 N2 U1 -76.1(2) . . . . ?
B1 K1 N2 U1 37.6(2) . . . . ?
N3 K1 N2 U1 38.1(5) 7_565 . . . ?
N3 K1 N2 U1 -45.38(17) . . . . ?
N2 K1 N2 U1 104.4(2) 7_565 . . . ?
C4 K1 N2 U1 146.3(2) 7_565 . . . ?
C4 K1 N2 U1 -173.8(4) . . . . ?
C12 K1 N2 U1 -77.1(6) 7_565 . . . ?
C12 C11 N3 C14 0.1(11) . . . . ?
C6 C11 N3 C14 -177.7(7) . . . . ?
K1 C11 N3 C14 91.7(6) . . . . ?
C12 C11 N3 U1 -175.3(8) . . . . ?
C6 C11 N3 U1 6.9(12) . . . . ?
K1 C11 N3 U1 -83.7(6) . . . . ?
C12 C11 N3 K1 -91.6(9) . . . . ?
C6 C11 N3 K1 90.6(7) . . . . ?
C13 C14 N3 C11 -0.6(12) . . . . ?
C15 C14 N3 C11 176.4(9) . . . . ?
C13 C14 N3 U1 176.0(9) . . . . ?
C15 C14 N3 U1 -7.1(12) . . . . ?
C13 C14 N3 K1 73.6(10) . . . . ?
C15 C14 N3 K1 -109.4(9) . . . . ?
C5 K1 N3 C11 112(5) 7_565 . . . ?
C5 K1 N3 C11 -60.2(5) . . . . ?
C11 K1 N3 C11 90.4(6) 7_565 . . . ?
B1 K1 N3 C11 -174.5(5) . . . . ?
N3 K1 N3 C11 119.4(5) 7_565 . . . ?
N2 K1 N3 C11 -174.0(5) 7_565 . . . ?
N2 K1 N3 C11 -90.9(5) . . . . ?
C4 K1 N3 C11 -59.8(8) 7_565 . . . ?
C4 K1 N3 C11 -60.3(5) . . . . ?
C12 K1 N3 C11 77.5(5) 7_565 . . . ?
C5 K1 N3 C14 6(6) 7_565 . . . ?
C5 K1 N3 C14 -165.8(5) . . . . ?
C11 K1 N3 C14 -15.2(5) 7_565 . . . ?
C11 K1 N3 C14 -105.6(7) . . . . ?
B1 K1 N3 C14 79.9(5) . . . . ?
N3 K1 N3 C14 13.9(6) 7_565 . . . ?
N2 K1 N3 C14 80.4(6) 7_565 . . . ?
N2 K1 N3 C14 163.6(5) . . . . ?
C4 K1 N3 C14 -165.4(6) 7_565 . . . ?
C4 K1 N3 C14 -165.9(5) . . . . ?
C12 K1 N3 C14 -28.1(5) 7_565 . . . ?
C5 K1 N3 U1 -111(5) 7_565 . . . ?
C5 K1 N3 U1 76.6(2) . . . . ?
C11 K1 N3 U1 -132.8(2) 7_565 . . . ?
C11 K1 N3 U1 136.8(6) . . . . ?
B1 K1 N3 U1 -37.7(2) . . . . ?
N3 K1 N3 U1 -103.8(2) 7_565 . . . ?
N2 K1 N3 U1 -37.2(5) 7_565 . . . ?
N2 K1 N3 U1 45.95(18) . . . . ?
C4 K1 N3 U1 77.0(6) 7_565 . . . ?
C4 K1 N3 U1 76.5(2) . . . . ?
C12 K1 N3 U1 -145.7(2) 7_565 . . . ?
C14 C15 N4 C16 -177.3(9) . . . . ?
C14 C15 N4 U1 6.9(12) . . . . ?
C17 C16 N4 C15 114.4(9) . . . . ?
C21 C16 N4 C15 -65.3(10) . . . . ?
C17 C16 N4 U1 -70.6(9) . . . . ?
C21 C16 N4 U1 109.7(7) . . . . ?
C33 C32 O1 U1 89.2(14) . . . . ?
C37 C32 O1 U1 -91.8(14) . . . . ?
C51 C50 O2 C53 -4.5(9) . . . . ?
C51 C50 O2 U1 176.1(6) . . . . ?
C52 C53 O2 C50 -13.5(9) . . . . ?
C52 C53 O2 U1 165.9(6) . . . . ?
C56 C57 O3 C54 0.000(1) . . . . ?
C55 C54 O3 C57 0.000(1) . . . . ?
C32 O1 U1 N3 36.0(13) . . . . ?
C32 O1 U1 N2 -33.2(13) . . . . ?
C32 O1 U1 O2 -179.3(13) . . . . ?
C32 O1 U1 N1 -100.7(13) . . . . ?
C32 O1 U1 N4 104.5(13) . . . . ?
C32 O1 U1 K1 1.3(14) . . . . ?
C11 N3 U1 O1 -73.4(7) . . . . ?
C14 N3 U1 O1 111.5(6) . . . . ?
K1 N3 U1 O1 -147.24(18) . . . . ?
C11 N3 U1 N2 23.1(7) . . . . ?
C14 N3 U1 N2 -152.1(6) . . . . ?
K1 N3 U1 N2 -50.76(17) . . . . ?
C11 N3 U1 O2 179.7(6) . . . . ?
C14 N3 U1 O2 4.6(7) . . . . ?
K1 N3 U1 O2 105.9(3) . . . . ?
C11 N3 U1 N1 48.8(8) . . . . ?
C14 N3 U1 N1 -126.3(6) . . . . ?
K1 N3 U1 N1 -25.0(3) . . . . ?
C11 N3 U1 N4 -177.8(8) . . . . ?
C14 N3 U1 N4 7.1(6) . . . . ?
K1 N3 U1 N4 108.3(2) . . . . ?
C11 N3 U1 K1 73.8(7) . . . . ?
C14 N3 U1 K1 -101.3(6) . . . . ?
C5 N2 U1 O1 76.4(7) . . . . ?
C2 N2 U1 O1 -111.3(5) . . . . ?
K1 N2 U1 O1 147.69(17) . . . . ?
C5 N2 U1 N3 -21.2(6) . . . . ?
C2 N2 U1 N3 151.2(5) . . . . ?
K1 N2 U1 N3 50.17(18) . . . . ?
C5 N2 U1 O2 -176.9(6) . . . . ?
C2 N2 U1 O2 -4.5(6) . . . . ?
K1 N2 U1 O2 -105.6(3) . . . . ?
C5 N2 U1 N1 -179.5(7) . . . . ?
C2 N2 U1 N1 -7.1(4) . . . . ?
K1 N2 U1 N1 -108.14(19) . . . . ?
C5 N2 U1 N4 -46.5(7) . . . . ?
C2 N2 U1 N4 125.9(5) . . . . ?
K1 N2 U1 N4 24.9(3) . . . . ?
C5 N2 U1 K1 -71.3(6) . . . . ?
C2 N2 U1 K1 101.1(5) . . . . ?
C50 O2 U1 O1 1.2(5) . . . . ?
C53 O2 U1 O1 -178.1(5) . . . . ?
C50 O2 U1 N3 111.0(5) . . . . ?
C53 O2 U1 N3 -68.3(6) . . . . ?
C50 O2 U1 N2 -108.1(5) . . . . ?
C53 O2 U1 N2 72.6(6) . . . . ?
C50 O2 U1 N1 -105.7(5) . . . . ?
C53 O2 U1 N1 74.9(5) . . . . ?
C50 O2 U1 N4 108.7(5) . . . . ?
C53 O2 U1 N4 -70.7(5) . . . . ?
C50 O2 U1 K1 -179.3(5) . . . . ?
C53 O2 U1 K1 1.3(6) . . . . ?
C1 N1 U1 O1 100.8(5) . . . . ?
C24 N1 U1 O1 -85.9(5) . . . . ?
C1 N1 U1 N3 -18.9(5) . . . . ?
C24 N1 U1 N3 154.4(4) . . . . ?
C1 N1 U1 N2 7.4(4) . . . . ?
C24 N1 U1 N2 -179.3(5) . . . . ?
C1 N1 U1 O2 -171.1(5) . . . . ?
C24 N1 U1 O2 2.2(5) . . . . ?
C1 N1 U1 N4 -116.3(5) . . . . ?
C24 N1 U1 N4 57.0(6) . . . . ?
C1 N1 U1 K1 -36.7(4) . . . . ?
C24 N1 U1 K1 136.6(5) . . . . ?
C15 N4 U1 O1 -101.5(6) . . . . ?
C16 N4 U1 O1 83.4(7) . . . . ?
C15 N4 U1 N3 -7.2(6) . . . . ?
C16 N4 U1 N3 177.6(8) . . . . ?
C15 N4 U1 N2 18.4(7) . . . . ?
C16 N4 U1 N2 -156.7(7) . . . . ?
C15 N4 U1 O2 171.2(7) . . . . ?
C16 N4 U1 O2 -3.9(7) . . . . ?
C15 N4 U1 N1 115.8(6) . . . . ?
C16 N4 U1 N1 -59.4(8) . . . . ?
C15 N4 U1 K1 36.3(6) . . . . ?
C16 N4 U1 K1 -138.8(7) . . . . ?
C5 K1 U1 O1 -133.0(3) 7_565 . . . ?
C5 K1 U1 O1 -29.3(3) . . . . ?
C11 K1 U1 O1 134.4(4) 7_565 . . . ?
C11 K1 U1 O1 29.9(3) . . . . ?
B1 K1 U1 O1 -179.6(3) . . . . ?
N3 K1 U1 O1 148.7(2) 7_565 . . . ?
N3 K1 U1 O1 50.6(3) . . . . ?
N2 K1 U1 O1 -147.7(2) 7_565 . . . ?
N2 K1 U1 O1 -49.9(3) . . . . ?
C4 K1 U1 O1 -98.5(3) 7_565 . . . ?
C4 K1 U1 O1 -45.8(3) . . . . ?
C12 K1 U1 O1 99.9(4) 7_565 . . . ?
C5 K1 U1 N3 176.4(3) 7_565 . . . ?
C5 K1 U1 N3 -79.9(3) . . . . ?
C11 K1 U1 N3 83.8(4) 7_565 . . . ?
C11 K1 U1 N3 -20.7(3) . . . . ?
B1 K1 U1 N3 129.8(3) . . . . ?
N3 K1 U1 N3 98.1(3) 7_565 . . . ?
N2 K1 U1 N3 161.7(2) 7_565 . . . ?
N2 K1 U1 N3 -100.5(3) . . . . ?
C4 K1 U1 N3 -149.1(3) 7_565 . . . ?
C4 K1 U1 N3 -96.4(3) . . . . ?
C12 K1 U1 N3 49.3(4) 7_565 . . . ?
C5 K1 U1 N2 -83.1(3) 7_565 . . . ?
C5 K1 U1 N2 20.6(3) . . . . ?
C11 K1 U1 N2 -175.7(4) 7_565 . . . ?
C11 K1 U1 N2 79.8(3) . . . . ?
B1 K1 U1 N2 -129.7(3) . . . . ?
N3 K1 U1 N2 -161.4(2) 7_565 . . . ?
N3 K1 U1 N2 100.5(3) . . . . ?
N2 K1 U1 N2 -97.8(3) 7_565 . . . ?
C4 K1 U1 N2 -48.6(3) 7_565 . . . ?
C4 K1 U1 N2 4.1(2) . . . . ?
C12 K1 U1 N2 149.8(4) 7_565 . . . ?
C5 K1 U1 O2 47.8(3) 7_565 . . . ?
C5 K1 U1 O2 151.5(2) . . . . ?
C11 K1 U1 O2 -44.8(4) 7_565 . . . ?
C11 K1 U1 O2 -149.3(2) . . . . ?
B1 K1 U1 O2 1.2(3) . . . . ?
N3 K1 U1 O2 -30.5(2) 7_565 . . . ?
N3 K1 U1 O2 -128.6(2) . . . . ?
N2 K1 U1 O2 33.1(2) 7_565 . . . ?
N2 K1 U1 O2 130.9(2) . . . . ?
C4 K1 U1 O2 82.4(3) 7_565 . . . ?
C4 K1 U1 O2 135.0(2) . . . . ?
C12 K1 U1 O2 -79.3(3) 7_565 . . . ?
C5 K1 U1 N1 -22.8(3) 7_565 . . . ?
C5 K1 U1 N1 80.9(2) . . . . ?
C11 K1 U1 N1 -115.4(3) 7_565 . . . ?
C11 K1 U1 N1 140.1(2) . . . . ?
B1 K1 U1 N1 -69.4(3) . . . . ?
N3 K1 U1 N1 -101.09(19) 7_565 . . . ?
N3 K1 U1 N1 160.8(2) . . . . ?
N2 K1 U1 N1 -37.48(18) 7_565 . . . ?
N2 K1 U1 N1 60.3(2) . . . . ?
C4 K1 U1 N1 11.7(3) 7_565 . . . ?
C4 K1 U1 N1 64.4(2) . . . . ?
C12 K1 U1 N1 -149.9(3) 7_565 . . . ?
C5 K1 U1 N4 115.7(3) 7_565 . . . ?
C5 K1 U1 N4 -140.6(2) . . . . ?
C11 K1 U1 N4 23.1(3) 7_565 . . . ?
C11 K1 U1 N4 -81.4(2) . . . . ?
B1 K1 U1 N4 69.1(3) . . . . ?
N3 K1 U1 N4 37.4(2) 7_565 . . . ?
N3 K1 U1 N4 -60.7(2) . . . . ?
N2 K1 U1 N4 101.03(19) 7_565 . . . ?
N2 K1 U1 N4 -161.2(2) . . . . ?
C4 K1 U1 N4 150.3(3) 7_565 . . . ?
C4 K1 U1 N4 -157.1(2) . . . . ?
C12 K1 U1 N4 -11.4(3) 7_565 . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        76.93
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.445
_refine_diff_density_min         -2.112
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_shelx_2-Na
_database_code_depnum_ccdc_archive 'CCDC 1480073'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2017-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H122 B N8 Na O4 U2, 2(C4 H8 O)'
_chemical_formula_sum            'C110 H138 B N8 Na O6 U2'
_chemical_formula_weight         2178.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.5798(8)
_cell_length_b                   33.7862(17)
_cell_length_c                   20.7334(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.543(6)
_cell_angle_gamma                90
_cell_volume                     10514.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    6521
_cell_measurement_theta_min      3.3520
_cell_measurement_theta_max      20.2900

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             4408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2490
_exptl_crystal_size_mid          0.1078
_exptl_crystal_size_min          0.0371
_exptl_absorpt_coefficient_mu    3.136
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_reflns_number            49850
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.970
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.792
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.792
_reflns_number_total             7555
_reflns_number_gt                5446
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  MERCURY

_refine_special_details          
;
The ethyl groups of the macrocycle (C7-C10) were found
to be disordered over two sites in occupancy ratio 51:49.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.017 0.250 143 28 ' '
2 0.000 -0.017 0.750 143 28 ' '
3 0.097 0.101 0.037 7 1 ' '
4 0.097 0.899 0.537 7 1 ' '
5 0.500 0.483 0.750 143 28 ' '
6 0.500 0.517 0.250 143 28 ' '
7 0.403 0.399 0.963 7 1 ' '
8 0.403 0.601 0.463 7 1 ' '
9 0.597 0.399 0.537 7 1 ' '
10 0.597 0.601 0.037 7 1 ' '
11 0.903 0.101 0.463 7 1 ' '
12 0.903 0.899 0.963 7 1 ' '
_platon_squeeze_details          
;
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+78.9178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7555
_refine_ls_number_parameters     602
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3957(6) 0.1527(3) 0.0689(4) 0.037(3) Uani 1 1 d . . . . .
H1 H 0.3337 0.1572 0.0514 0.044 Uiso 1 1 calc R U . . .
C2 C 0.4261(6) 0.1141(3) 0.0868(4) 0.029(2) Uani 1 1 d . . . . .
C3 C 0.3792(7) 0.0788(3) 0.0829(5) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.3166 0.0756 0.0660 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4396(8) 0.0494(3) 0.1077(5) 0.055(3) Uani 1 1 d . . . . .
H4 H 0.4270 0.0222 0.1125 0.066 Uiso 1 1 calc R U . . .
C5 C 0.5235(6) 0.0673(3) 0.1243(4) 0.033(2) Uani 1 1 d . . . . .
C6 C 0.6148(7) 0.0473(3) 0.1477(5) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.6624(7) 0.0521(3) 0.0918(5) 0.043(3) Uani 0.514(11) 1 d . U P A 1
H7A H 0.6630 0.0806 0.0808 0.051 Uiso 0.514(11) 1 calc R U P A 1
H7B H 0.7252 0.0437 0.1097 0.051 Uiso 0.514(11) 1 calc R U P A 1
C8 C 0.6234(15) 0.0298(6) 0.0280(10) 0.061(7) Uani 0.514(11) 1 d . U P A 1
H8A H 0.6587 0.0350 -0.0037 0.092 Uiso 0.514(11) 1 calc R U P A 1
H8B H 0.6243 0.0014 0.0377 0.092 Uiso 0.514(11) 1 calc R U P A 1
H8C H 0.5618 0.0384 0.0086 0.092 Uiso 0.514(11) 1 calc R U P A 1
C9 C 0.6048(7) 0.0024(3) 0.1616(5) 0.051(3) Uani 0.514(11) 1 d . U P A 1
H9A H 0.6641 -0.0103 0.1702 0.061 Uiso 0.514(11) 1 calc R U P A 1
H9B H 0.5657 -0.0099 0.1209 0.061 Uiso 0.514(11) 1 calc R U P A 1
C10 C 0.5645(14) -0.0065(6) 0.2238(10) 0.058(6) Uani 0.514(11) 1 d . U P A 1
H10A H 0.5602 -0.0352 0.2294 0.087 Uiso 0.514(11) 1 calc R U P A 1
H10B H 0.6036 0.0049 0.2646 0.087 Uiso 0.514(11) 1 calc R U P A 1
H10C H 0.5050 0.0053 0.2153 0.087 Uiso 0.514(11) 1 calc R U P A 1
C7B C 0.6624(7) 0.0521(3) 0.0918(5) 0.043(3) Uani 0.486(11) 1 d . U P A 2
H7B1 H 0.6246 0.0398 0.0507 0.051 Uiso 0.486(11) 1 calc R U P A 2
H7B2 H 0.6656 0.0808 0.0826 0.051 Uiso 0.486(11) 1 calc R U P A 2
C8B C 0.7492(13) 0.0363(6) 0.1033(9) 0.043(6) Uani 0.486(11) 1 d . U P A 2
H8B1 H 0.7717 0.0414 0.0642 0.065 Uiso 0.486(11) 1 calc R U P A 2
H8B2 H 0.7886 0.0489 0.1428 0.065 Uiso 0.486(11) 1 calc R U P A 2
H8B3 H 0.7474 0.0077 0.1107 0.065 Uiso 0.486(11) 1 calc R U P A 2
C9B C 0.6048(7) 0.0024(3) 0.1616(5) 0.051(3) Uani 0.486(11) 1 d . U P A 2
H9B1 H 0.5656 -0.0009 0.1917 0.061 Uiso 0.486(11) 1 calc R U P A 2
H9B2 H 0.6639 -0.0088 0.1843 0.061 Uiso 0.486(11) 1 calc R U P A 2
C10B C 0.5625(16) -0.0218(6) 0.0916(11) 0.060(7) Uani 0.486(11) 1 d . U P A 2
H10D H 0.5569 -0.0499 0.1016 0.090 Uiso 0.486(11) 1 calc R U P A 2
H10E H 0.5036 -0.0110 0.0694 0.090 Uiso 0.486(11) 1 calc R U P A 2
H10F H 0.6018 -0.0189 0.0621 0.090 Uiso 0.486(11) 1 calc R U P A 2
C11 C 0.6702(6) 0.0678(3) 0.2104(5) 0.036(3) Uani 1 1 d . . . . .
C12 C 0.7228(9) 0.0511(3) 0.2687(5) 0.070(4) Uani 1 1 d . . . . .
H12 H 0.7286 0.0235 0.2782 0.084 Uiso 1 1 calc R U . . .
C13 C 0.7656(9) 0.0810(3) 0.3109(5) 0.069(4) Uani 1 1 d . . . . .
H13 H 0.8053 0.0783 0.3543 0.083 Uiso 1 1 calc R U . . .
C14 C 0.7382(6) 0.1154(3) 0.2765(5) 0.030(2) Uani 1 1 d . . . . .
C15 C 0.7623(6) 0.1550(3) 0.2949(4) 0.031(2) Uani 1 1 d . . . . .
H15 H 0.8011 0.1600 0.3380 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7662(6) 0.2230(3) 0.2800(4) 0.029(2) Uani 1 1 d . . . . .
C17 C 0.8243(6) 0.2427(3) 0.2549(5) 0.038(3) Uani 1 1 d . . . . .
H17 H 0.8450 0.2306 0.2204 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8561(6) 0.2806(3) 0.2775(5) 0.044(3) Uani 1 1 d . . . . .
H18 H 0.8971 0.2937 0.2581 0.053 Uiso 1 1 calc R U . . .
C19 C 0.8284(6) 0.2983(3) 0.3267(5) 0.036(3) Uani 1 1 d . . . . .
H19 H 0.8508 0.3238 0.3418 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7671(5) 0.2800(3) 0.3560(4) 0.028(2) Uani 1 1 d . . . . .
C21 C 0.7347(6) 0.2414(3) 0.3329(4) 0.027(2) Uani 1 1 d . . . . .
C22 C 0.6741(5) 0.2226(3) 0.3617(4) 0.027(2) Uani 1 1 d . . . . .
H22 H 0.6514 0.1974 0.3455 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7382(6) 0.2974(3) 0.4068(4) 0.037(3) Uani 1 1 d . . . . .
H23 H 0.7597 0.3230 0.4219 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6465(5) 0.2398(3) 0.4129(4) 0.023(2) Uani 1 1 d . . . . .
C25 C 0.6789(6) 0.2789(3) 0.4367(4) 0.030(2) Uani 1 1 d . . . . .
C26 C 0.6503(6) 0.2967(3) 0.4893(5) 0.036(3) Uani 1 1 d . . . . .
H26 H 0.6709 0.3224 0.5046 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5939(6) 0.2774(3) 0.5179(5) 0.037(3) Uani 1 1 d . . . . .
H27 H 0.5767 0.2895 0.5539 0.045 Uiso 1 1 calc R U . . .
C28 C 0.5604(6) 0.2400(3) 0.4953(5) 0.037(3) Uani 1 1 d . . . . .
H28 H 0.5187 0.2278 0.5150 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4145(6) 0.2206(3) 0.0538(4) 0.027(2) Uani 1 1 d . . . . .
C30 C 0.7342(6) 0.1415(3) 0.0229(5) 0.032(2) Uani 1 1 d . . . . .
C31 C 0.6855(6) 0.1280(3) -0.0419(4) 0.027(2) Uani 1 1 d . . . . .
C32 C 0.7273(7) 0.1002(3) -0.0723(5) 0.037(3) Uani 1 1 d . . . . .
H32 H 0.6944 0.0902 -0.1145 0.044 Uiso 1 1 calc R U . . .
C33 C 0.8120(7) 0.0860(3) -0.0469(5) 0.036(2) Uani 1 1 d . . . . .
C34 C 0.8608(6) 0.1042(3) 0.0111(5) 0.033(2) Uani 1 1 d . . . . .
H34 H 0.9217 0.0970 0.0276 0.039 Uiso 1 1 calc R U . . .
C35 C 0.8269(6) 0.1324(3) 0.0470(4) 0.025(2) Uani 1 1 d . . . . .
C36 C 0.5950(6) 0.1456(3) -0.0786(5) 0.036(3) Uani 1 1 d . . . . .
C37 C 0.5636(6) 0.1310(3) -0.1520(4) 0.053(3) Uani 1 1 d . . . . .
H37A H 0.5583 0.1021 -0.1526 0.079 Uiso 1 1 calc R U . . .
H37B H 0.5055 0.1428 -0.1738 0.079 Uiso 1 1 calc R U . . .
H37C H 0.6070 0.1390 -0.1761 0.079 Uiso 1 1 calc R U . . .
C38 C 0.6021(6) 0.1905(3) -0.0806(5) 0.043(3) Uani 1 1 d . . . . .
H38A H 0.6489 0.1979 -0.1018 0.065 Uiso 1 1 calc R U . . .
H38B H 0.5450 0.2016 -0.1063 0.065 Uiso 1 1 calc R U . . .
H38C H 0.6169 0.2009 -0.0348 0.065 Uiso 1 1 calc R U . . .
C39 C 0.5229(6) 0.1324(3) -0.0459(5) 0.043(3) Uani 1 1 d . . . . .
H39A H 0.5202 0.1034 -0.0455 0.064 Uiso 1 1 calc R U . . .
H39B H 0.5370 0.1423 0.0002 0.064 Uiso 1 1 calc R U . . .
H39C H 0.4651 0.1429 -0.0713 0.064 Uiso 1 1 calc R U . . .
C40 C 0.8887(6) 0.1536(3) 0.1065(4) 0.031(2) Uani 1 1 d . . . . .
C41 C 0.9875(6) 0.1429(3) 0.1153(5) 0.045(3) Uani 1 1 d . . . . .
H41A H 0.9956 0.1143 0.1225 0.067 Uiso 1 1 calc R U . . .
H41B H 1.0049 0.1504 0.0749 0.067 Uiso 1 1 calc R U . . .
H41C H 1.0247 0.1571 0.1540 0.067 Uiso 1 1 calc R U . . .
C42 C 0.8686(6) 0.1416(3) 0.1719(4) 0.039(3) Uani 1 1 d . . . . .
H42A H 0.8743 0.1129 0.1775 0.058 Uiso 1 1 calc R U . . .
H42B H 0.9107 0.1547 0.2095 0.058 Uiso 1 1 calc R U . . .
H42C H 0.8077 0.1496 0.1708 0.058 Uiso 1 1 calc R U . . .
C43 C 0.8806(6) 0.1979(3) 0.0956(5) 0.037(3) Uani 1 1 d . . . . .
H43A H 0.9203 0.2115 0.1339 0.056 Uiso 1 1 calc R U . . .
H43B H 0.8973 0.2048 0.0547 0.056 Uiso 1 1 calc R U . . .
H43C H 0.8190 0.2061 0.0912 0.056 Uiso 1 1 calc R U . . .
C44 C 0.8497(8) 0.0531(3) -0.0811(6) 0.052(3) Uani 1 1 d . . . . .
C45 C 0.8046(11) 0.0148(4) -0.0753(8) 0.118(6) Uani 1 1 d . . . . .
H45A H 0.8128 0.0084 -0.0279 0.177 Uiso 1 1 calc R U . . .
H45B H 0.7408 0.0171 -0.0976 0.177 Uiso 1 1 calc R U . . .
H45C H 0.8305 -0.0063 -0.0966 0.177 Uiso 1 1 calc R U . . .
C46 C 0.8355(11) 0.0619(4) -0.1545(6) 0.126(7) Uani 1 1 d . . . . .
H46A H 0.8646 0.0869 -0.1598 0.189 Uiso 1 1 calc R U . . .
H46B H 0.8612 0.0405 -0.1753 0.189 Uiso 1 1 calc R U . . .
H46C H 0.7715 0.0638 -0.1763 0.189 Uiso 1 1 calc R U . . .
C47 C 0.9480(9) 0.0469(5) -0.0504(8) 0.125(7) Uani 1 1 d . . . . .
H47A H 0.9802 0.0714 -0.0533 0.187 Uiso 1 1 calc R U . . .
H47B H 0.9582 0.0392 -0.0034 0.187 Uiso 1 1 calc R U . . .
H47C H 0.9695 0.0258 -0.0747 0.187 Uiso 1 1 calc R U . . .
C48 C 0.6610(7) 0.2652(3) 0.0990(5) 0.041(3) Uani 1 1 d . . . . .
H48A H 0.6393 0.2573 0.0514 0.050 Uiso 1 1 calc R U . . .
H48B H 0.7263 0.2613 0.1139 0.050 Uiso 1 1 calc R U . . .
C49 C 0.6373(9) 0.3075(3) 0.1084(6) 0.069(4) Uani 1 1 d . . . . .
H49A H 0.6899 0.3248 0.1131 0.082 Uiso 1 1 calc R U . . .
H49B H 0.5895 0.3166 0.0694 0.082 Uiso 1 1 calc R U . . .
C50 C 0.6083(10) 0.3090(4) 0.1661(7) 0.089(5) Uani 1 1 d . . . . .
H50A H 0.5596 0.3285 0.1606 0.107 Uiso 1 1 calc R U . . .
H50B H 0.6579 0.3172 0.2046 0.107 Uiso 1 1 calc R U . . .
C51 C 0.5765(6) 0.2698(3) 0.1785(5) 0.037(3) Uani 1 1 d . . . . .
H51A H 0.5107 0.2685 0.1631 0.045 Uiso 1 1 calc R U . . .
H51B H 0.5957 0.2633 0.2268 0.045 Uiso 1 1 calc R U . . .
C52 C 0.3849(14) 0.3879(6) 0.1176(12) 0.156(7) Uani 1 1 d . U . . .
H52A H 0.4280 0.4094 0.1173 0.187 Uiso 1 1 calc R U . . .
H52B H 0.4137 0.3624 0.1130 0.187 Uiso 1 1 calc R U . . .
C53 C 0.3599(15) 0.3887(6) 0.1795(9) 0.152(7) Uani 1 1 d . U . . .
H53A H 0.3510 0.3615 0.1945 0.182 Uiso 1 1 calc R U . . .
H53B H 0.4058 0.4021 0.2151 0.182 Uiso 1 1 calc R U . . .
C54 C 0.2779(14) 0.4105(6) 0.1635(9) 0.148(7) Uani 1 1 d . U . . .
H54A H 0.2309 0.3954 0.1768 0.178 Uiso 1 1 calc R U . . .
H54B H 0.2860 0.4363 0.1871 0.178 Uiso 1 1 calc R U . . .
C55 C 0.2541(15) 0.4164(6) 0.0932(9) 0.168(7) Uani 1 1 d . U . . .
H55A H 0.1905 0.4094 0.0742 0.201 Uiso 1 1 calc R U . . .
H55B H 0.2617 0.4446 0.0834 0.201 Uiso 1 1 calc R U . . .
N1 N 0.4511(5) 0.1825(2) 0.0756(3) 0.0279(18) Uani 1 1 d . . . . .
N2 N 0.5160(5) 0.1068(2) 0.1133(3) 0.0290(19) Uani 1 1 d . . . . .
N3 N 0.6790(5) 0.1079(2) 0.2142(4) 0.0305(19) Uani 1 1 d . . . . .
N4 N 0.7335(4) 0.1849(2) 0.2553(3) 0.0270(18) Uani 1 1 d . . . . .
O1 O 0.6919(3) 0.16174(18) 0.0625(3) 0.0286(14) Uani 1 1 d . . . . .
O2 O 0.6170(4) 0.24245(17) 0.1400(3) 0.0329(15) Uani 1 1 d . . . . .
O3 O 0.3067(12) 0.3931(4) 0.0630(6) 0.163(5) Uani 1 1 d . U . . .
U1 U 0.61686(2) 0.16574(2) 0.14081(2) 0.02475(12) Uani 1 1 d . . . . .
B1 B 0.5000 0.1717(5) 0.2500 0.031(4) Uani 1 2 d S T P . .
Na1 Na 0.4794(11) 0.0909(2) 0.243(2) 0.058(6) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.309(10) . ?
C1 C2 1.401(12) . ?
C1 H1 0.9500 . ?
C2 N2 1.383(10) . ?
C2 C3 1.390(13) . ?
C3 C4 1.372(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(13) . ?
C4 Na1 3.05(4) . ?
C4 H4 0.9500 . ?
C5 N2 1.354(11) . ?
C5 C6 1.532(13) . ?
C5 Na1 2.85(4) . ?
C5 Na1 2.87(4) 2_655 ?
C6 C11 1.521(13) . ?
C6 C7 1.544(12) . ?
C6 C9 1.559(13) . ?
C7 C8 1.502(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.61(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 N3 1.364(11) . ?
C11 C12 1.386(13) . ?
C11 Na1 2.86(3) 2_655 ?
C12 C13 1.386(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(13) . ?
C13 H13 0.9500 . ?
C14 N3 1.394(11) . ?
C14 C15 1.415(12) . ?
C15 N4 1.305(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.337(12) . ?
C16 N4 1.428(11) . ?
C16 C21 1.455(12) . ?
C17 C18 1.407(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.349(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(12) . ?
C19 H19 0.9500 . ?
C20 C23 1.383(12) . ?
C20 C21 1.432(12) . ?
C21 C22 1.398(11) . ?
C22 C24 1.377(11) . ?
C22 H22 0.9500 . ?
C23 C25 1.392(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.450(12) . ?
C24 C29 1.468(11) 2_655 ?
C25 C26 1.419(12) . ?
C26 C27 1.351(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.352(12) 2_655 ?
C28 H28 0.9500 . ?
C29 C28 1.352(12) 2_655 ?
C29 N1 1.431(11) . ?
C29 C24 1.468(11) 2_655 ?
C30 O1 1.366(10) . ?
C30 C31 1.428(11) . ?
C30 C35 1.430(12) . ?
C31 C32 1.389(12) . ?
C31 C36 1.531(12) . ?
C32 C33 1.369(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(12) . ?
C33 C44 1.518(13) . ?
C34 C35 1.398(11) . ?
C34 H34 0.9500 . ?
C35 C40 1.525(12) . ?
C36 C38 1.521(12) . ?
C36 C39 1.527(12) . ?
C36 C37 1.549(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C43 1.515(12) . ?
C40 C42 1.525(11) . ?
C40 C41 1.544(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.494(15) . ?
C44 C46 1.507(15) . ?
C44 C47 1.508(16) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O2 1.447(10) . ?
C48 C49 1.504(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.387(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.459(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O2 1.470(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O3 1.43(2) . ?
C52 C53 1.44(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.43(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.42(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 O3 1.40(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
N1 U1 2.635(7) . ?
N2 U1 2.505(7) . ?
N2 Na1 2.95(4) . ?
N2 Na1 3.00(4) 2_655 ?
N3 U1 2.506(7) . ?
N3 Na1 2.89(3) 2_655 ?
N4 U1 2.654(7) . ?
O1 U1 2.245(5) . ?
O2 U1 2.592(6) . ?
U1 Na1 4.04(3) 2_655 ?
B1 Na1 2.747(17) . ?
B1 Na1 2.747(17) 2_655 ?
Na1 Na1 0.63(4) 2_655 ?
Na1 C11 2.86(3) 2_655 ?
Na1 C5 2.87(4) 2_655 ?
Na1 N3 2.89(3) 2_655 ?
Na1 N2 3.00(4) 2_655 ?
Na1 U1 4.04(3) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.4(8) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
N2 C2 C3 109.3(9) . . ?
N2 C2 C1 120.3(9) . . ?
C3 C2 C1 130.3(9) . . ?
C4 C3 C2 107.7(9) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
C3 C4 C5 106.3(9) . . ?
C3 C4 Na1 87.8(7) . . ?
C5 C4 Na1 68.1(7) . . ?
C3 C4 H4 126.9 . . ?
C5 C4 H4 126.9 . . ?
Na1 C4 H4 110.0 . . ?
N2 C5 C4 110.7(9) . . ?
N2 C5 C6 121.3(8) . . ?
C4 C5 C6 127.8(9) . . ?
N2 C5 Na1 80.9(6) . . ?
C4 C5 Na1 84.8(7) . . ?
C6 C5 Na1 105.6(7) . . ?
N2 C5 Na1 82.3(6) . 2_655 ?
C4 C5 Na1 96.0(7) . 2_655 ?
C6 C5 Na1 94.1(6) . 2_655 ?
Na1 C5 Na1 12.6(7) . 2_655 ?
C11 C6 C5 109.6(7) . . ?
C11 C6 C7 108.5(8) . . ?
C5 C6 C7 107.9(8) . . ?
C11 C6 C9 110.3(8) . . ?
C5 C6 C9 111.0(8) . . ?
C7 C6 C9 109.5(8) . . ?
C8 C7 C6 116.4(11) . . ?
C8 C7 H7A 108.2 . . ?
C6 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
C6 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 C10 114.1(10) . . ?
C6 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C6 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N3 C11 C12 109.2(9) . . ?
N3 C11 C6 121.8(8) . . ?
C12 C11 C6 128.9(9) . . ?
N3 C11 Na1 77.8(5) . 2_655 ?
C12 C11 Na1 99.5(10) . 2_655 ?
C6 C11 Na1 94.8(8) . 2_655 ?
C13 C12 C11 108.9(10) . . ?
C13 C12 H12 125.5 . . ?
C11 C12 H12 125.5 . . ?
C14 C13 C12 105.1(9) . . ?
C14 C13 H13 127.4 . . ?
C12 C13 H13 127.4 . . ?
C13 C14 N3 111.4(9) . . ?
C13 C14 C15 129.6(10) . . ?
N3 C14 C15 118.9(8) . . ?
N4 C15 C14 122.8(8) . . ?
N4 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C17 C16 N4 121.5(9) . . ?
C17 C16 C21 118.8(9) . . ?
N4 C16 C21 119.8(8) . . ?
C16 C17 C18 122.5(10) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 120.1(9) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.5(9) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C23 C20 C19 122.6(9) . . ?
C23 C20 C21 119.1(8) . . ?
C19 C20 C21 118.4(8) . . ?
C22 C21 C20 119.1(8) . . ?
C22 C21 C16 122.1(8) . . ?
C20 C21 C16 118.8(8) . . ?
C24 C22 C21 121.6(9) . . ?
C24 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C20 C23 C25 122.5(9) . . ?
C20 C23 H23 118.7 . . ?
C25 C23 H23 118.7 . . ?
C22 C24 C25 119.6(8) . . ?
C22 C24 C29 123.4(8) . 2_655 ?
C25 C24 C29 117.0(8) . 2_655 ?
C23 C25 C26 122.3(9) . . ?
C23 C25 C24 118.0(8) . . ?
C26 C25 C24 119.7(8) . . ?
C27 C26 C25 120.5(9) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 121.0(9) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 122.2(9) 2_655 . ?
C29 C28 H28 118.9 2_655 . ?
C27 C28 H28 118.9 . . ?
C28 C29 N1 120.2(8) 2_655 . ?
C28 C29 C24 119.5(9) 2_655 2_655 ?
N1 C29 C24 120.2(7) . 2_655 ?
O1 C30 C31 120.2(8) . . ?
O1 C30 C35 120.2(8) . . ?
C31 C30 C35 119.5(8) . . ?
C32 C31 C30 116.6(8) . . ?
C32 C31 C36 121.2(8) . . ?
C30 C31 C36 122.1(8) . . ?
C33 C32 C31 125.7(9) . . ?
C33 C32 H32 117.2 . . ?
C31 C32 H32 117.2 . . ?
C32 C33 C34 115.3(9) . . ?
C32 C33 C44 122.0(9) . . ?
C34 C33 C44 122.7(9) . . ?
C33 C34 C35 124.6(8) . . ?
C33 C34 H34 117.7 . . ?
C35 C34 H34 117.7 . . ?
C34 C35 C30 116.8(8) . . ?
C34 C35 C40 120.3(8) . . ?
C30 C35 C40 122.8(8) . . ?
C38 C36 C39 111.8(8) . . ?
C38 C36 C31 109.6(8) . . ?
C39 C36 C31 110.7(8) . . ?
C38 C36 C37 107.3(9) . . ?
C39 C36 C37 105.5(8) . . ?
C31 C36 C37 111.9(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C40 C35 109.5(7) . . ?
C43 C40 C42 111.5(8) . . ?
C35 C40 C42 111.1(7) . . ?
C43 C40 C41 106.8(8) . . ?
C35 C40 C41 112.2(7) . . ?
C42 C40 C41 105.6(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C46 107.9(12) . . ?
C45 C44 C47 106.9(12) . . ?
C46 C44 C47 108.1(11) . . ?
C45 C44 C33 110.3(9) . . ?
C46 C44 C33 111.0(9) . . ?
C47 C44 C33 112.5(10) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O2 C48 C49 104.9(8) . . ?
O2 C48 H48A 110.8 . . ?
C49 C48 H48A 110.8 . . ?
O2 C48 H48B 110.8 . . ?
C49 C48 H48B 110.8 . . ?
H48A C48 H48B 108.9 . . ?
C50 C49 C48 107.1(10) . . ?
C50 C49 H49A 110.3 . . ?
C48 C49 H49A 110.3 . . ?
C50 C49 H49B 110.3 . . ?
C48 C49 H49B 110.3 . . ?
H49A C49 H49B 108.6 . . ?
C49 C50 C51 108.9(10) . . ?
C49 C50 H50A 109.9 . . ?
C51 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
C51 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
C50 C51 O2 105.0(8) . . ?
C50 C51 H51A 110.7 . . ?
O2 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
O2 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?
O3 C52 C53 109.1(18) . . ?
O3 C52 H52A 109.9 . . ?
C53 C52 H52A 109.9 . . ?
O3 C52 H52B 109.9 . . ?
C53 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C54 C53 C52 103.9(18) . . ?
C54 C53 H53A 111.0 . . ?
C52 C53 H53A 111.0 . . ?
C54 C53 H53B 111.0 . . ?
C52 C53 H53B 111.0 . . ?
H53A C53 H53B 109.0 . . ?
C55 C54 C53 106.4(18) . . ?
C55 C54 H54A 110.5 . . ?
C53 C54 H54A 110.5 . . ?
C55 C54 H54B 110.5 . . ?
C53 C54 H54B 110.5 . . ?
H54A C54 H54B 108.6 . . ?
O3 C55 C54 110.9(17) . . ?
O3 C55 H55A 109.5 . . ?
C54 C55 H55A 109.5 . . ?
O3 C55 H55B 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 108.0 . . ?
C1 N1 C29 117.6(7) . . ?
C1 N1 U1 114.6(6) . . ?
C29 N1 U1 127.4(6) . . ?
C5 N2 C2 106.0(8) . . ?
C5 N2 U1 136.4(6) . . ?
C2 N2 U1 117.1(6) . . ?
C5 N2 Na1 72.2(5) . . ?
C2 N2 Na1 88.4(6) . . ?
U1 N2 Na1 101.5(4) . . ?
C5 N2 Na1 71.2(5) . 2_655 ?
C2 N2 Na1 100.2(6) . 2_655 ?
U1 N2 Na1 94.0(3) . 2_655 ?
Na1 N2 Na1 12.0(6) . 2_655 ?
C11 N3 C14 105.3(8) . . ?
C11 N3 U1 136.4(6) . . ?
C14 N3 U1 118.3(6) . . ?
C11 N3 Na1 74.8(5) . 2_655 ?
C14 N3 Na1 99.2(9) . 2_655 ?
U1 N3 Na1 96.7(5) . 2_655 ?
C15 N4 C16 116.2(7) . . ?
C15 N4 U1 114.3(6) . . ?
C16 N4 U1 129.4(6) . . ?
C30 O1 U1 153.3(6) . . ?
C48 O2 C51 109.0(6) . . ?
C48 O2 U1 122.4(5) . . ?
C51 O2 U1 128.6(5) . . ?
C55 O3 C52 100.9(15) . . ?
O1 U1 N2 101.7(2) . . ?
O1 U1 N3 101.6(2) . . ?
N2 U1 N3 68.6(2) . . ?
O1 U1 O2 93.1(2) . . ?
N2 U1 O2 142.6(2) . . ?
N3 U1 O2 141.5(2) . . ?
O1 U1 N1 105.7(2) . . ?
N2 U1 N1 65.5(2) . . ?
N3 U1 N1 130.2(2) . . ?
O2 U1 N1 77.5(2) . . ?
O1 U1 N4 107.3(2) . . ?
N2 U1 N4 129.4(2) . . ?
N3 U1 N4 65.6(2) . . ?
O2 U1 N4 76.1(2) . . ?
N1 U1 N4 138.4(2) . . ?
O1 U1 Na1 137.7(4) . 2_655 ?
N2 U1 Na1 47.8(5) . 2_655 ?
N3 U1 Na1 45.3(3) . 2_655 ?
O2 U1 Na1 129.1(4) . 2_655 ?
N1 U1 Na1 88.3(3) . 2_655 ?
N4 U1 Na1 84.0(5) . 2_655 ?
Na1 B1 Na1 13.1(8) . 2_655 ?
Na1 Na1 B1 83.5(4) 2_655 . ?
Na1 Na1 C5 86(7) 2_655 . ?
B1 Na1 C5 105.6(11) . . ?
Na1 Na1 C11 133(8) 2_655 2_655 ?
B1 Na1 C11 110.5(8) . 2_655 ?
C5 Na1 C11 128.5(9) . 2_655 ?
Na1 Na1 C5 82(7) 2_655 2_655 ?
B1 Na1 C5 105.0(11) . 2_655 ?
C5 Na1 C5 145.2(5) . 2_655 ?
C11 Na1 C5 51.7(7) 2_655 2_655 ?
Na1 Na1 N3 136(8) 2_655 2_655 ?
B1 Na1 N3 83.4(5) . 2_655 ?
C5 Na1 N3 138.0(11) . 2_655 ?
C11 Na1 N3 27.4(3) 2_655 2_655 ?
C5 Na1 N3 62.0(8) 2_655 2_655 ?
Na1 Na1 N2 89(7) 2_655 . ?
B1 Na1 N2 79.4(7) . . ?
C5 Na1 N2 26.9(4) . . ?
C11 Na1 N2 137.0(11) 2_655 . ?
C5 Na1 N2 168.8(6) 2_655 . ?
N3 Na1 N2 129.2(9) 2_655 . ?
Na1 Na1 N2 79(7) 2_655 2_655 ?
B1 Na1 N2 78.5(8) . 2_655 ?
C5 Na1 N2 163.9(7) . 2_655 ?
C11 Na1 N2 61.5(8) 2_655 2_655 ?
C5 Na1 N2 26.5(4) 2_655 2_655 ?
N3 Na1 N2 57.2(7) 2_655 2_655 ?
N2 Na1 N2 155.8(5) . 2_655 ?
Na1 Na1 C4 110(7) 2_655 . ?
B1 Na1 C4 119.6(13) . . ?
C5 Na1 C4 27.1(4) . . ?
C11 Na1 C4 101.6(6) 2_655 . ?
C5 Na1 C4 134.6(4) 2_655 . ?
N3 Na1 C4 113.1(7) 2_655 . ?
N2 Na1 C4 44.2(6) . . ?
N2 Na1 C4 159.9(7) 2_655 . ?
Na1 Na1 U1 104(6) 2_655 2_655 ?
B1 Na1 U1 53.5(5) . 2_655 ?
C5 Na1 U1 154.7(8) . 2_655 ?
C11 Na1 U1 60.4(6) 2_655 2_655 ?
C5 Na1 U1 60.1(7) 2_655 2_655 ?
N3 Na1 U1 38.0(4) 2_655 2_655 ?
N2 Na1 U1 128.4(4) . 2_655 ?
N2 Na1 U1 38.2(3) 2_655 2_655 ?
C4 Na1 U1 144.9(6) . 2_655 ?

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 C1 C2 N2 0.9(13) . . . . ?
N1 C1 C2 C3 -179.0(9) . . . . ?
N2 C2 C3 C4 0.8(11) . . . . ?
C1 C2 C3 C4 -179.2(10) . . . . ?
C2 C3 C4 C5 -2.0(12) . . . . ?
C2 C3 C4 Na1 64.4(9) . . . . ?
C3 C4 C5 N2 2.6(12) . . . . ?
Na1 C4 C5 N2 -78.2(7) . . . . ?
C3 C4 C5 C6 -173.5(9) . . . . ?
Na1 C4 C5 C6 105.7(10) . . . . ?
C3 C4 C5 Na1 80.8(9) . . . . ?
C3 C4 C5 Na1 86.6(9) . . . 2_655 ?
Na1 C4 C5 Na1 5.8(6) . . . 2_655 ?
N2 C5 C6 C11 53.9(11) . . . . ?
C4 C5 C6 C11 -130.4(10) . . . . ?
Na1 C5 C6 C11 -34.8(8) . . . . ?
Na1 C5 C6 C11 -29.6(8) 2_655 . . . ?
N2 C5 C6 C7 -64.1(11) . . . . ?
C4 C5 C6 C7 111.7(11) . . . . ?
Na1 C5 C6 C7 -152.8(6) . . . . ?
Na1 C5 C6 C7 -147.5(7) 2_655 . . . ?
N2 C5 C6 C9 176.0(8) . . . . ?
C4 C5 C6 C9 -8.3(13) . . . . ?
Na1 C5 C6 C9 87.3(8) . . . . ?
Na1 C5 C6 C9 92.5(8) 2_655 . . . ?
C11 C6 C7 C8 173.1(12) . . . . ?
C5 C6 C7 C8 -68.3(13) . . . . ?
C9 C6 C7 C8 52.7(15) . . . . ?
C11 C6 C9 C10 55.2(13) . . . . ?
C5 C6 C9 C10 -66.5(13) . . . . ?
C7 C6 C9 C10 174.5(11) . . . . ?
C5 C6 C11 N3 -48.8(11) . . . . ?
C7 C6 C11 N3 68.8(11) . . . . ?
C9 C6 C11 N3 -171.3(8) . . . . ?
C5 C6 C11 C12 136.0(11) . . . . ?
C7 C6 C11 C12 -106.4(12) . . . . ?
C9 C6 C11 C12 13.5(15) . . . . ?
C5 C6 C11 Na1 29.8(9) . . . 2_655 ?
C7 C6 C11 Na1 147.4(8) . . . 2_655 ?
C9 C6 C11 Na1 -92.7(9) . . . 2_655 ?
N3 C11 C12 C13 0.6(14) . . . . ?
C6 C11 C12 C13 176.2(10) . . . . ?
Na1 C11 C12 C13 -79.7(11) 2_655 . . . ?
C11 C12 C13 C14 -0.6(14) . . . . ?
C12 C13 C14 N3 0.4(13) . . . . ?
C12 C13 C14 C15 -178.5(10) . . . . ?
C13 C14 C15 N4 176.8(10) . . . . ?
N3 C14 C15 N4 -2.0(13) . . . . ?
N4 C16 C17 C18 178.6(8) . . . . ?
C21 C16 C17 C18 -0.1(14) . . . . ?
C16 C17 C18 C19 0.4(15) . . . . ?
C17 C18 C19 C20 -0.7(15) . . . . ?
C18 C19 C20 C23 179.5(9) . . . . ?
C18 C19 C20 C21 0.6(13) . . . . ?
C23 C20 C21 C22 0.8(12) . . . . ?
C19 C20 C21 C22 179.7(8) . . . . ?
C23 C20 C21 C16 -179.2(8) . . . . ?
C19 C20 C21 C16 -0.3(12) . . . . ?
C17 C16 C21 C22 -179.9(8) . . . . ?
N4 C16 C21 C22 1.3(12) . . . . ?
C17 C16 C21 C20 0.0(12) . . . . ?
N4 C16 C21 C20 -178.7(7) . . . . ?
C20 C21 C22 C24 -1.7(12) . . . . ?
C16 C21 C22 C24 178.2(8) . . . . ?
C19 C20 C23 C25 -178.7(8) . . . . ?
C21 C20 C23 C25 0.2(13) . . . . ?
C21 C22 C24 C25 1.7(12) . . . . ?
C21 C22 C24 C29 -177.7(8) . . . 2_655 ?
C20 C23 C25 C26 179.3(8) . . . . ?
C20 C23 C25 C24 -0.2(13) . . . . ?
C22 C24 C25 C23 -0.8(12) . . . . ?
C29 C24 C25 C23 178.7(8) 2_655 . . . ?
C22 C24 C25 C26 179.8(8) . . . . ?
C29 C24 C25 C26 -0.8(12) 2_655 . . . ?
C23 C25 C26 C27 -178.7(9) . . . . ?
C24 C25 C26 C27 0.7(13) . . . . ?
C25 C26 C27 C28 -1.7(14) . . . . ?
C26 C27 C28 C29 3.0(14) . . . 2_655 ?
O1 C30 C31 C32 -165.5(8) . . . . ?
C35 C30 C31 C32 12.3(12) . . . . ?
O1 C30 C31 C36 19.3(13) . . . . ?
C35 C30 C31 C36 -162.9(8) . . . . ?
C30 C31 C32 C33 -2.8(14) . . . . ?
C36 C31 C32 C33 172.4(9) . . . . ?
C31 C32 C33 C34 -6.3(14) . . . . ?
C31 C32 C33 C44 175.0(9) . . . . ?
C32 C33 C34 C35 6.3(14) . . . . ?
C44 C33 C34 C35 -175.0(9) . . . . ?
C33 C34 C35 C30 2.7(13) . . . . ?
C33 C34 C35 C40 -174.0(8) . . . . ?
O1 C30 C35 C34 165.6(8) . . . . ?
C31 C30 C35 C34 -12.2(12) . . . . ?
O1 C30 C35 C40 -17.8(13) . . . . ?
C31 C30 C35 C40 164.4(8) . . . . ?
C32 C31 C36 C38 -123.3(9) . . . . ?
C30 C31 C36 C38 51.7(11) . . . . ?
C32 C31 C36 C39 113.0(9) . . . . ?
C30 C31 C36 C39 -72.1(11) . . . . ?
C32 C31 C36 C37 -4.4(13) . . . . ?
C30 C31 C36 C37 170.5(8) . . . . ?
C34 C35 C40 C43 123.9(9) . . . . ?
C30 C35 C40 C43 -52.6(11) . . . . ?
C34 C35 C40 C42 -112.6(9) . . . . ?
C30 C35 C40 C42 70.9(10) . . . . ?
C34 C35 C40 C41 5.4(12) . . . . ?
C30 C35 C40 C41 -171.1(8) . . . . ?
C32 C33 C44 C45 -69.9(14) . . . . ?
C34 C33 C44 C45 111.5(12) . . . . ?
C32 C33 C44 C46 49.6(15) . . . . ?
C34 C33 C44 C46 -129.0(12) . . . . ?
C32 C33 C44 C47 170.9(11) . . . . ?
C34 C33 C44 C47 -7.7(15) . . . . ?
O2 C48 C49 C50 18.2(13) . . . . ?
C48 C49 C50 C51 -23.7(15) . . . . ?
C49 C50 C51 O2 19.6(14) . . . . ?
O3 C52 C53 C54 -24(2) . . . . ?
C52 C53 C54 C55 8(2) . . . . ?
C53 C54 C55 O3 11(3) . . . . ?
C2 C1 N1 C29 177.8(8) . . . . ?
C2 C1 N1 U1 -8.5(11) . . . . ?
C28 C29 N1 C1 -119.3(9) 2_655 . . . ?
C24 C29 N1 C1 64.3(10) 2_655 . . . ?
C28 C29 N1 U1 68.0(10) 2_655 . . . ?
C24 C29 N1 U1 -108.4(8) 2_655 . . . ?
C4 C5 N2 C2 -2.1(10) . . . . ?
C6 C5 N2 C2 174.3(8) . . . . ?
Na1 C5 N2 C2 -82.9(7) . . . . ?
Na1 C5 N2 C2 -95.6(6) 2_655 . . . ?
C4 C5 N2 U1 168.9(7) . . . . ?
C6 C5 N2 U1 -14.7(13) . . . . ?
Na1 C5 N2 U1 88.1(8) . . . . ?
Na1 C5 N2 U1 75.4(8) 2_655 . . . ?
C4 C5 N2 Na1 80.9(8) . . . . ?
C6 C5 N2 Na1 -102.7(9) . . . . ?
Na1 C5 N2 Na1 -12.7(7) 2_655 . . . ?
C4 C5 N2 Na1 93.5(8) . . . 2_655 ?
C6 C5 N2 Na1 -90.1(8) . . . 2_655 ?
Na1 C5 N2 Na1 12.7(7) . . . 2_655 ?
C3 C2 N2 C5 0.8(10) . . . . ?
C1 C2 N2 C5 -179.2(8) . . . . ?
C3 C2 N2 U1 -172.3(6) . . . . ?
C1 C2 N2 U1 7.8(10) . . . . ?
C3 C2 N2 Na1 -70.2(7) . . . . ?
C1 C2 N2 Na1 109.9(8) . . . . ?
C3 C2 N2 Na1 -72.4(8) . . . 2_655 ?
C1 C2 N2 Na1 107.7(8) . . . 2_655 ?
C12 C11 N3 C14 -0.3(11) . . . . ?
C6 C11 N3 C14 -176.3(8) . . . . ?
Na1 C11 N3 C14 95.6(9) 2_655 . . . ?
C12 C11 N3 U1 -179.6(7) . . . . ?
C6 C11 N3 U1 4.4(14) . . . . ?
Na1 C11 N3 U1 -83.7(10) 2_655 . . . ?
C12 C11 N3 Na1 -95.9(11) . . . 2_655 ?
C6 C11 N3 Na1 88.1(11) . . . 2_655 ?
C13 C14 N3 C11 -0.1(11) . . . . ?
C15 C14 N3 C11 178.9(8) . . . . ?
C13 C14 N3 U1 179.4(7) . . . . ?
C15 C14 N3 U1 -1.6(10) . . . . ?
C13 C14 N3 Na1 76.6(8) . . . 2_655 ?
C15 C14 N3 Na1 -104.4(8) . . . 2_655 ?
C14 C15 N4 C16 -177.8(8) . . . . ?
C14 C15 N4 U1 4.2(10) . . . . ?
C17 C16 N4 C15 108.8(10) . . . . ?
C21 C16 N4 C15 -72.5(10) . . . . ?
C17 C16 N4 U1 -73.6(10) . . . . ?
C21 C16 N4 U1 105.1(8) . . . . ?
C31 C30 O1 U1 90.1(13) . . . . ?
C35 C30 O1 U1 -87.6(13) . . . . ?
C49 C48 O2 C51 -6.0(11) . . . . ?
C49 C48 O2 U1 174.6(6) . . . . ?
C50 C51 O2 C48 -7.6(11) . . . . ?
C50 C51 O2 U1 171.7(7) . . . . ?
C54 C55 O3 C52 -25(2) . . . . ?
C53 C52 O3 C55 30(2) . . . . ?

_refine_diff_density_max         0.825
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.126

_shelxl_version_number           2014-3

