# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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).
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1583593'
_audit_update_record             
;
2017-11-02 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;
_audit_creation_date             2015-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C192 H128 N24 O32 S4 Zn8)'
_chemical_formula_sum            'C48 H32 N6 O8 S Zn2'
_chemical_formula_weight         983.59
_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'
O O 0.0492 0.0322 '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'
Zn Zn -1.5491 0.6778 '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      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x+1/2, y, -z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'-x+1, y+1/2, -z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   16.25176(16)
_cell_length_b                   16.25176(16)
_cell_length_c                   16.6475(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4396.93(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3074
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.7380
_cell_measurement_theta_min      5.4190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4515
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.048
_diffrn_reflns_theta_max         67.048
_diffrn_reflns_theta_min         3.801
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 120.00   1.00    1.00    --  107.08-125.00  30.00   84
  2  ω     83.00 159.00   1.00    1.00    --  107.08  30.00-120.00   76
  3  ω    108.00 145.00   1.00    1.00    --  107.08 125.00-120.00   37
  4  ω     85.00 115.00   1.00    1.00    --   41.49  38.00-120.00   30
  5  ω     17.00  44.00   1.00    1.00    --   41.49  38.00-120.00   27
  6  ω    -83.00  -4.00   1.00    1.00    --  -41.49 125.00 -90.00   79
  7  ω    113.00 139.00   1.00    1.00    --  107.08 106.00 133.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0912864000
_diffrn_orient_matrix_UB_12      -0.0239973000
_diffrn_orient_matrix_UB_13      -0.0086323000
_diffrn_orient_matrix_UB_21      0.0142936000
_diffrn_orient_matrix_UB_22      -0.0207811000
_diffrn_orient_matrix_UB_23      -0.0892172000
_diffrn_orient_matrix_UB_31      0.0211804000
_diffrn_orient_matrix_UB_32      -0.0893053000
_diffrn_orient_matrix_UB_33      0.0230586000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                1871
_reflns_number_total             1970
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 750 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         1970
_refine_ls_number_restraints     311
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+10.6617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1021
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S1-N2 = S1-N3 = S1'-N2' = S1'-N3'
 1.61 with sigma of 0.01
 N2-N3 = N2'-N3'
 2.48 with sigma of 0.01
 N2-C14 = N2'-C14' = C15-N3 = C15'-N3'
 1.34 with sigma of 0.01
 S1-C15 = S1-C14 = S1'-C15' = S1'-C14'
 2.39 with sigma of 0.01
 N1-H1
 0.92 with sigma of 0.01
 C10-C11 = C10-C11'
 1.47 with sigma of 0.01
 C12-C13 = C12'-C13'
 1.45 with sigma of 0.01
 C11-C12 = C11'-C12'
 1.34 with sigma of 0.01
3. Restrained planarity
 S1, N2, N3, C12, C13, C14, C15, C16, C17, C18
 with sigma of 0.001
 S1', N2', N3', C12', C13', C14', C15', C16', C17', C18'
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C11' \\sim S1' \\sim N2' \\sim N3' \\sim C12' \\sim C13' \\sim C14' \\sim C15'
\\sim C16' \\sim C17' \\sim C18': within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C11 \\sim S1 \\sim N2 \\sim N3 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim
C16 \\sim C17 \\sim C18: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C11') \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C12')
\\sim Ueq, Uanis(C13') \\sim Ueq, Uanis(C14') \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(N3') \\sim Ueq, Uanis(C15')
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(N2) \\sim Ueq, Uanis(C18') \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C17')
\\sim Ueq, Uanis(C16') \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N2') \\sim Ueq,
Uanis(S1') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C8) = Uanis(C8')
Uanis(C9) = Uanis(C9')
Uanis(N3) = Uanis(N3')
Uanis(N2) = Uanis(N2')
Uanis(S1) = Uanis(S1')
Uanis(C18) = Uanis(C18')
Uanis(C17) = Uanis(C17')
Uanis(C16) = Uanis(C16')
Uanis(C15) = Uanis(C15')
Uanis(C14) = Uanis(C14')
Uanis(C13) = Uanis(C13')
Uanis(C11) = Uanis(C11')
Uanis(C12) = Uanis(C12')
5. Others
 Sof(C9')=Sof(H9')=Sof(C8')=Sof(H8')=1-FVAR(1)
 Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=FVAR(1)
 Sof(C11')=Sof(H11')=Sof(C12')=Sof(H12')=0.5*(1-FVAR(3))
 Sof(S1')=Sof(N2')=Sof(N3')=Sof(C13')=Sof(C14')=Sof(C15')=Sof(C16')=Sof(C17')=
 Sof(H17')=Sof(C18')=Sof(H18')=0.25*(1-FVAR(3))
 Sof(S1)=Sof(N2)=Sof(N3)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(C17)=Sof(H17)=
 Sof(C18)=Sof(H18)=0.25*FVAR(3)
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=0.5*FVAR(3)
6.a Riding coordinates:
 C11(H11), C12(H12), C17(H17), C18(H18), C11'(H11'), C12'(H12'), C17'(H17'),
 C18'(H18')
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C6(H6), C4(H4), C9'(H9'), C8'(H8'), C8(H8), C9(H9)
6.c Fitted hexagon refined as free rotating group:
 C13(C14,C15,C16,C17,C18), C13'(C14',C15',C16',C17',C18')
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn 0.93648(3) 0.43648(3) 0.7500 0.0159(2) Uani 1 2 d S T P A .
O2 O 0.9865(2) 0.6159(2) 0.6647(2) 0.0327(10) Uani 1 1 d . . . . .
N4 N 0.8474(2) 0.3474(2) 0.7500 0.0245(12) Uani 1 2 d S T P . .
O1 O 0.8974(3) 0.5108(2) 0.6632(2) 0.0324(10) Uani 1 1 d . . . . .
C2 C 0.8823(4) 0.6123(3) 0.5652(3) 0.0275(10) Uani 1 1 d . . . . .
C3 C 0.8166(4) 0.5699(4) 0.5307(3) 0.0372(14) Uani 1 1 d . . . . .
H3 H 0.8016 0.5188 0.5512 0.045 Uiso 1 1 calc R . . . .
C1 C 0.9260(3) 0.5770(3) 0.6366(2) 0.0250(10) Uani 1 1 d . . . . .
C7 C 0.9038(3) 0.6887(3) 0.5343(3) 0.0284(12) Uani 1 1 d . . . . .
H7 H 0.9472 0.7179 0.5569 0.034 Uiso 1 1 calc R . . . .
N1 N 0.7500 0.7176(4) 0.3750 0.046(2) Uani 1 2 d DS T P . .
C6 C 0.8612(4) 0.7214(3) 0.4701(3) 0.0328(13) Uani 1 1 d . . . . .
H6 H 0.8765 0.7724 0.4497 0.039 Uiso 1 1 calc R . . . .
C5 C 0.7958(4) 0.6793(3) 0.4356(3) 0.0378(15) Uani 1 1 d . . . . .
C4 C 0.7734(4) 0.6024(4) 0.4665(4) 0.0446(16) Uani 1 1 d . . . . .
H4 H 0.7297 0.5734 0.4441 0.053 Uiso 1 1 calc R . . . .
C9' C 0.7118(9) 0.3037(9) 0.7824(10) 0.045(2) Uani 0.508(10) 1 d . . . A 1
H9' H 0.6610 0.3163 0.8051 0.054 Uiso 0.508(10) 1 calc R . . A 1
C8' C 0.7742(8) 0.3622(9) 0.7807(12) 0.040(3) Uani 0.508(10) 1 d . . . A 1
H8' H 0.7637 0.4140 0.8020 0.047 Uiso 0.508(10) 1 calc R . . A 1
C8 C 0.8659(9) 0.2687(9) 0.7678(11) 0.040(3) Uani 0.492(10) 1 d . . . A 2
H8 H 0.9200 0.2553 0.7802 0.047 Uiso 0.492(10) 1 calc R . . A 2
C9 C 0.8081(9) 0.2081(9) 0.7681(10) 0.045(2) Uani 0.492(10) 1 d . . . A 2
H9 H 0.8232 0.1544 0.7805 0.054 Uiso 0.492(10) 1 calc R . . A 2
C10 C 0.7261(3) 0.2261(3) 0.7500 0.0441(19) Uani 1 2 d DS T P . .
C11 C 0.6518(9) 0.1737(10) 0.748(2) 0.0457(15) Uani 0.325(5) 1 d D U . A 1
H11 H 0.6139 0.1825 0.7894 0.055 Uiso 0.325(5) 1 d R . . A 1
S1 S 0.4628(3) 0.0405(3) 0.9041(3) 0.0473(12) Uani 0.163(2) 1 d D U . A 1
N2 N 0.5338(3) 0.0761(3) 0.8453(5) 0.0469(13) Uani 0.163(2) 1 d D U . A 1
N3 N 0.4278(4) -0.0332(4) 0.8477(5) 0.0469(13) Uani 0.163(2) 1 d D U . A 1
C12 C 0.6461(7) 0.1031(7) 0.7076(11) 0.0459(14) Uani 0.325(5) 1 d D U . A 1
H12 H 0.6838 0.0994 0.6658 0.055 Uiso 0.325(5) 1 d R . . A 1
C13 C 0.5828(5) 0.0392(6) 0.7112(6) 0.0462(13) Uani 0.163(2) 1 d D U . A 1
C14 C 0.5323(6) 0.0304(5) 0.7781(5) 0.0465(13) Uani 0.163(2) 1 d DG U . A 1
C15 C 0.4727(5) -0.0309(6) 0.7796(5) 0.0466(13) Uani 0.163(2) 1 d DG U . A 1
C16 C 0.4636(6) -0.0834(6) 0.7143(7) 0.0465(13) Uani 0.163(2) 1 d G U . A 1
C17 C 0.5140(8) -0.0746(7) 0.6475(6) 0.0463(13) Uani 0.163(2) 1 d G U . A 1
H17 H 0.5079 -0.1098 0.6038 0.056 Uiso 0.163(2) 1 d R . . A 1
C18 C 0.5736(7) -0.0133(7) 0.6459(5) 0.0462(13) Uani 0.163(2) 1 d G U . A 1
H18 H 0.6074 -0.0074 0.6012 0.055 Uiso 0.163(2) 1 d R . . A 1
C11' C 0.664(3) 0.161(3) 0.736(2) 0.0457(15) Uani 0.175(5) 1 d D U . A 2
H11' H 0.6320 0.1631 0.6902 0.055 Uiso 0.175(5) 1 d R . . A 2
S1' S 0.5000 0.0000 0.5785(6) 0.0473(12) Uani 0.175(5) 2 d DS TU P A 2
N2' N 0.5613(3) 0.0472(3) 0.6397(9) 0.0469(13) Uani 0.087(2) 1 d D U . A 2
N3' N 0.4525(4) -0.0593(3) 0.6414(9) 0.0469(13) Uani 0.087(2) 1 d D U . A 2
C12' C 0.6488(8) 0.1016(8) 0.790(2) 0.0459(14) Uani 0.175(5) 1 d D U . A 2
H12' H 0.6835 0.0975 0.8343 0.055 Uiso 0.175(5) 1 d R . . A 2
C13' C 0.5842(6) 0.0397(6) 0.7847(9) 0.0462(13) Uani 0.087(2) 1 d D U . A 2
C14' C 0.5457(6) 0.0168(6) 0.7136(8) 0.0465(13) Uani 0.087(2) 1 d DG U . A 2
C15' C 0.4846(6) -0.0430(6) 0.7144(8) 0.0466(13) Uani 0.087(2) 1 d DG U . A 2
C16' C 0.4620(7) -0.0799(7) 0.7864(10) 0.0465(13) Uani 0.087(2) 1 d G U . A 2
C17' C 0.5005(9) -0.0570(8) 0.8576(8) 0.0463(13) Uani 0.087(2) 1 d G U . A 2
H17' H 0.4854 -0.0817 0.9057 0.056 Uiso 0.087(2) 1 d R . . A 2
C18' C 0.5616(8) 0.0028(8) 0.8567(8) 0.0462(13) Uani 0.087(2) 1 d G U . A 2
H18' H 0.5874 0.0181 0.9043 0.055 Uiso 0.087(2) 1 d R . . A 2
H1 H 0.7500 0.7742(10) 0.3750 0.09(4) Uiso 1 2 d DS T 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
Zn1 Zn1 2.9200(15) 10_654 ?
Zn1 O2 2.076(4) 10_654 ?
Zn1 O2 2.076(4) 16_666 ?
Zn1 N4 2.048(5) . ?
Zn1 O1 1.987(4) . ?
Zn1 O1 1.987(4) 7_546 ?
O2 Zn1 2.077(4) 10_654 ?
O2 C1 1.259(7) . ?
N4 C8' 1.317(16) 7_546 ?
N4 C8' 1.317(16) . ?
N4 C8 1.346(16) 7_546 ?
N4 C8 1.346(16) . ?
O1 C1 1.254(7) . ?
C2 C3 1.394(9) . ?
C2 C1 1.498(6) . ?
C2 C7 1.388(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.379(7) . ?
N1 C5 1.399(6) 5_655 ?
N1 C5 1.399(6) . ?
N1 H1 0.920(15) . ?
C6 H6 0.9300 . ?
C6 C5 1.389(8) . ?
C5 C4 1.399(8) . ?
C4 H4 0.9300 . ?
C9' H9' 0.9300 . ?
C9' C8' 1.390(18) . ?
C9' C10 1.391(15) . ?
C8' H8' 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.362(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(16) . ?
C10 C9' 1.391(16) 7_546 ?
C10 C9 1.396(16) 7_546 ?
C10 C11 1.480(12) 7_546 ?
C10 C11 1.480(12) . ?
C10 C11' 1.477(14) . ?
C10 C11' 1.477(14) 7_546 ?
C11 C11 0.51(4) 7_546 ?
C11 H11 0.9300 . ?
C11 C12 1.335(14) . ?
C11 C12 1.17(3) 7_546 ?
S1 S1 1.788(8) 10_544 ?
S1 N2 1.620(7) . ?
S1 N2 2.134(7) 10_544 ?
S1 N3 1.625(8) . ?
S1 N3 2.014(8) 10_544 ?
S1 C17 2.196(7) 16_556 ?
S1 C17 1.137(12) 7_546 ?
S1 C18 1.064(13) 7_546 ?
S1 C18 2.192(9) 16_556 ?
N2 S1 2.134(7) 10_544 ?
N2 N3 0.937(7) 10_544 ?
N2 C12 1.827(15) 7_546 ?
N2 C13 0.951(14) 7_546 ?
N2 C14 1.344(9) . ?
N2 C15 1.321(11) 10_544 ?
N2 C16 1.433(10) 16_556 ?
N2 C17 1.613(8) 16_556 ?
N2 C18 0.780(14) 7_546 ?
N3 S1 2.014(8) 10_544 ?
N3 N2 0.937(7) 10_544 ?
N3 C13 1.377(12) 16_556 ?
N3 C14 1.329(11) 10_544 ?
N3 C15 1.348(10) . ?
N3 C16 1.050(16) 7_546 ?
N3 C17 0.773(13) 7_546 ?
N3 C18 1.541(9) 16_556 ?
C12 C11 1.17(3) 7_546 ?
C12 N2 1.827(15) 7_546 ?
C12 C12 1.72(4) 7_546 ?
C12 H12 0.9302 . ?
C12 C13 1.463(12) . ?
C12 C16 1.97(2) 16_556 ?
C12 C16 1.814(19) 10_544 ?
C13 N2 0.951(14) 7_546 ?
C13 N3 1.377(12) 16_556 ?
C13 C13 1.634(19) 7_546 ?
C13 C14 0.877(10) 7_546 ?
C13 C14 1.3900 . ?
C13 C15 0.878(16) 16_556 ?
C13 C15 1.459(12) 10_544 ?
C13 C16 1.24(2) 16_556 ?
C13 C16 1.042(16) 10_544 ?
C13 C17 1.983(17) 10_544 ?
C13 C18 1.3900 . ?
C14 N3 1.329(10) 10_544 ?
C14 C13 0.877(9) 7_546 ?
C14 C14 1.44(2) 10_544 ?
C14 C14 0.936(15) 7_546 ?
C14 C15 0.086(16) 10_544 ?
C14 C15 0.963(15) 16_556 ?
C14 C15 1.3900 . ?
C14 C16 0.846(17) 16_556 ?
C14 C16 1.369(12) 10_544 ?
C14 C17 1.591(14) 16_556 ?
C15 N2 1.321(10) 10_544 ?
C15 C13 1.459(16) 10_544 ?
C15 C13 0.878(18) 16_556 ?
C15 C14 0.963(18) 16_556 ?
C15 C14 0.086(15) 10_544 ?
C15 C15 0.991(17) 7_546 ?
C15 C15 1.34(2) 10_544 ?
C15 C16 0.922(12) 7_546 ?
C15 C16 1.3900 . ?
C15 C18 1.566(16) 16_556 ?
C16 N2 1.433(14) 16_556 ?
C16 N3 1.050(18) 7_546 ?
C16 C12 1.97(2) 16_556 ?
C16 C12 1.814(19) 10_544 ?
C16 C13 1.240(15) 16_556 ?
C16 C13 1.042(17) 10_544 ?
C16 C14 0.846(15) 16_556 ?
C16 C14 1.369(13) 10_544 ?
C16 C15 0.922(12) 7_546 ?
C16 C16 1.61(2) 7_546 ?
C16 C17 1.3900 . ?
C17 S1 1.137(14) 7_546 ?
C17 S1 2.196(15) 16_556 ?
C17 N2 1.613(13) 16_556 ?
C17 N3 0.773(15) 7_546 ?
C17 C13 1.982(17) 10_544 ?
C17 C14 1.591(14) 16_556 ?
C17 C15 1.612(18) 7_546 ?
C17 H17 0.9303 . ?
C17 C18 1.3900 . ?
C17 C18 2.02(2) 10_544 ?
C18 S1 2.192(13) 16_556 ?
C18 S1 1.065(13) 7_546 ?
C18 N2 0.780(13) 7_546 ?
C18 N3 1.540(11) 16_556 ?
C18 C14 1.626(16) 7_546 ?
C18 C15 1.566(12) 16_556 ?
C18 C16 2.033(14) 10_544 ?
C18 C17 2.02(2) 10_544 ?
C18 H18 0.9297 . ?
C11' C11' 0.46(7) 7_546 ?
C11' H11' 0.9302 . ?
C11' C12' 1.13(5) 7_546 ?
C11' C12' 1.341(14) . ?
S1' N2' 1.618(9) . ?
S1' N2' 1.618(9) 10_544 ?
S1' N3' 1.619(9) 10_544 ?
S1' N3' 1.619(9) . ?
S1' C17' 1.411(16) 7_546 ?
S1' C17' 1.411(18) 16_556 ?
S1' C18' 1.472(16) 7_546 ?
S1' C18' 1.47(2) 16_556 ?
N2' N3' 0.299(6) 10_544 ?
N2' C13' 1.44(2) 7_546 ?
N2' C14' 1.349(12) . ?
N2' C15' 1.452(14) 10_544 ?
N2' C16' 1.28(2) 16_556 ?
N2' C17' 0.780(15) 16_556 ?
N2' C18' 0.981(11) 7_546 ?
N3' N2' 0.299(6) 10_544 ?
N3' C13' 1.30(2) 16_556 ?
N3' C14' 1.387(16) 10_544 ?
N3' C15' 1.350(12) . ?
N3' C16' 1.36(2) 7_546 ?
N3' C17' 0.985(13) 7_546 ?
N3' C17' 1.950(19) 16_556 ?
N3' C18' 0.728(13) 16_556 ?
C12' C11' 1.13(5) 7_546 ?
C12' C12' 1.72(6) 7_546 ?
C12' H12' 0.9301 . ?
C12' C13' 1.456(13) . ?
C12' C16' 1.84(2) 10_544 ?
C12' C16' 1.99(3) 16_556 ?
C13' N2' 1.44(2) 7_546 ?
C13' N3' 1.30(2) 16_556 ?
C13' C13' 1.54(3) 7_546 ?
C13' C14' 1.100(13) 7_546 ?
C13' C14' 1.3900 . ?
C13' C15' 1.619(13) 10_544 ?
C13' C15' 0.78(2) 16_556 ?
C13' C16' 1.19(3) 16_556 ?
C13' C16' 0.996(17) 10_544 ?
C13' C17' 1.857(19) 10_544 ?
C13' C18' 1.3900 . ?
C14' N3' 1.387(13) 10_544 ?
C14' C13' 1.100(12) 7_546 ?
C14' C14' 1.38(2) 7_546 ?
C14' C14' 1.58(2) 10_544 ?
C14' C15' 1.20(2) 16_556 ?
C14' C15' 1.3900 . ?
C14' C15' 0.652(11) 10_544 ?
C14' C16' 0.65(2) 16_556 ?
C14' C17' 1.23(2) 16_556 ?
C14' C18' 1.54(2) 7_546 ?
C15' N2' 1.452(13) 10_544 ?
C15' C13' 0.78(2) 16_556 ?
C15' C14' 1.20(3) 16_556 ?
C15' C14' 0.652(14) 10_544 ?
C15' C15' 1.34(2) 7_546 ?
C15' C15' 1.48(2) 10_544 ?
C15' C16' 1.053(13) 7_546 ?
C15' C16' 1.3900 . ?
C15' C17' 1.55(2) 7_546 ?
C15' C18' 1.24(2) 16_556 ?
C16' N2' 1.28(2) 16_556 ?
C16' N3' 1.36(3) 7_546 ?
C16' C12' 1.84(2) 10_544 ?
C16' C13' 1.19(2) 16_556 ?
C16' C13' 0.996(18) 10_544 ?
C16' C14' 0.65(2) 16_556 ?
C16' C14' 1.594(13) 10_544 ?
C16' C15' 1.053(15) 7_546 ?
C16' C16' 1.55(3) 7_546 ?
C16' C17' 1.3900 . ?
C16' C18' 1.76(2) 10_544 ?
C17' S1' 1.411(19) 7_546 ?
C17' N2' 0.780(15) 16_556 ?
C17' N3' 0.985(17) 7_546 ?
C17' N3' 1.950(16) 16_556 ?
C17' C13' 1.86(2) 10_544 ?
C17' C14' 1.23(3) 16_556 ?
C17' C15' 1.55(3) 7_546 ?
C17' C15' 1.82(2) 16_556 ?
C17' C17' 1.85(3) 10_544 ?
C17' H17' 0.9297 . ?
C17' C18' 1.3900 . ?
C17' C18' 1.34(3) 10_544 ?
C18' S1' 1.473(19) 7_546 ?
C18' N2' 0.981(14) 7_546 ?
C18' N3' 0.728(13) 16_556 ?
C18' C14' 1.54(2) 7_546 ?
C18' C14' 1.90(2) 16_556 ?
C18' C15' 1.24(2) 16_556 ?
C18' C16' 1.757(13) 10_544 ?
C18' C17' 1.34(2) 10_544 ?
C18' C18' 2.00(3) 10_544 ?
C18' H18' 0.9303 . ?

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
O2 Zn1 Zn1 82.16(12) 16_666 10_654 ?
O2 Zn1 Zn1 82.16(12) 10_654 10_654 ?
O2 Zn1 O2 164.3(2) 16_666 10_654 ?
N4 Zn1 Zn1 180.00(4) . 10_654 ?
N4 Zn1 O2 97.84(12) . 16_666 ?
N4 Zn1 O2 97.84(12) . 10_654 ?
O1 Zn1 Zn1 78.25(12) . 10_654 ?
O1 Zn1 Zn1 78.25(12) 7_546 10_654 ?
O1 Zn1 O2 90.00(15) 7_546 10_654 ?
O1 Zn1 O2 86.81(15) 7_546 16_666 ?
O1 Zn1 O2 90.01(15) . 16_666 ?
O1 Zn1 O2 86.81(15) . 10_654 ?
O1 Zn1 N4 101.75(12) . . ?
O1 Zn1 N4 101.75(12) 7_546 . ?
O1 Zn1 O1 156.5(2) . 7_546 ?
C1 O2 Zn1 121.3(3) . 10_654 ?
C8' N4 Zn1 120.6(6) . . ?
C8' N4 Zn1 120.6(6) 7_546 . ?
C8' N4 C8' 118.7(13) 7_546 . ?
C8 N4 Zn1 120.9(6) . . ?
C8 N4 Zn1 120.9(6) 7_546 . ?
C8 N4 C8 118.2(13) . 7_546 ?
C1 O1 Zn1 131.3(4) . . ?
C3 C2 C1 120.0(5) . . ?
C7 C2 C3 118.8(4) . . ?
C7 C2 C1 121.1(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(6) . . ?
C4 C3 H3 119.4 . . ?
O2 C1 C2 118.2(5) . . ?
O1 C1 O2 126.1(4) . . ?
O1 C1 C2 115.7(5) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(5) . . ?
C6 C7 H7 119.8 . . ?
C5 N1 C5 127.2(7) . 5_655 ?
C5 N1 H1 116.4(3) . . ?
C5 N1 H1 116.4(3) 5_655 . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 121.0(5) . . ?
C5 C6 H6 119.5 . . ?
N1 C5 C4 121.6(5) . . ?
C6 C5 N1 119.1(5) . . ?
C6 C5 C4 119.1(5) . . ?
C3 C4 C5 119.5(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C8' C9' H9' 120.4 . . ?
C8' C9' C10 119.3(13) . . ?
C10 C9' H9' 120.4 . . ?
N4 C8' C9' 122.8(14) . . ?
N4 C8' H8' 118.6 . . ?
C9' C8' H8' 118.6 . . ?
N4 C8 H8 118.9 . . ?
N4 C8 C9 122.3(14) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(13) . . ?
C10 C9 H9 119.8 . . ?
C9' C10 C9' 117.0(12) 7_546 . ?
C9' C10 C11 113.1(10) . . ?
C9' C10 C11 113.1(10) 7_546 7_546 ?
C9' C10 C11 129.5(11) 7_546 . ?
C9' C10 C11 129.5(11) . 7_546 ?
C9 C10 C9 116.6(12) . 7_546 ?
C9 C10 C11' 122(3) 7_546 7_546 ?
C9 C10 C11' 122(3) . . ?
C9 C10 C11' 120(2) 7_546 . ?
C9 C10 C11' 120(2) . 7_546 ?
C11 C10 C11 19.7(16) 7_546 . ?
C11' C10 C11' 18(3) . 7_546 ?
C10 C11 H11 116.0 . . ?
C11 C11 C10 80.2(8) 7_546 . ?
C11 C11 H11 119.8 7_546 . ?
C11 C11 C12 98(6) 7_546 7_546 ?
C11 C11 C12 60(5) 7_546 . ?
C12 C11 C10 140(3) 7_546 . ?
C12 C11 C10 124.1(16) . . ?
C12 C11 H11 31.8 7_546 . ?
C12 C11 H11 117.4 . . ?
C12 C11 C12 86.7(18) 7_546 . ?
S1 S1 N2 47.8(2) 10_544 10_544 ?
S1 S1 N3 50.2(3) 10_544 10_544 ?
S1 S1 C17 31.0(3) 10_544 16_556 ?
S1 S1 C18 28.8(4) 10_544 16_556 ?
N2 S1 S1 77.4(2) . 10_544 ?
N2 S1 N2 91.3(4) . 10_544 ?
N2 S1 N3 99.4(4) . . ?
N2 S1 N3 27.2(2) . 10_544 ?
N2 S1 C17 56.0(4) 10_544 16_556 ?
N2 S1 C17 47.1(4) . 16_556 ?
N2 S1 C18 78.8(4) . 16_556 ?
N2 S1 C18 20.7(5) 10_544 16_556 ?
N3 S1 S1 72.2(3) . 10_544 ?
N3 S1 N2 73.2(3) 10_544 10_544 ?
N3 S1 N2 24.4(2) . 10_544 ?
N3 S1 N3 89.8(5) . 10_544 ?
N3 S1 C17 20.6(4) 10_544 16_556 ?
N3 S1 C17 76.5(5) . 16_556 ?
N3 S1 C18 44.6(5) . 16_556 ?
N3 S1 C18 56.1(4) 10_544 16_556 ?
C17 S1 S1 94.8(4) 7_546 10_544 ?
C17 S1 N2 48.0(4) 7_546 10_544 ?
C17 S1 N2 93.4(10) 7_546 . ?
C17 S1 N3 95.6(8) 7_546 10_544 ?
C17 S1 N3 25.5(6) 7_546 . ?
C17 S1 C17 89.7(8) 7_546 16_556 ?
C17 S1 C18 66.0(6) 7_546 16_556 ?
C18 S1 S1 97.2(4) 7_546 10_544 ?
C18 S1 N2 24.1(6) 7_546 . ?
C18 S1 N2 94.6(8) 7_546 10_544 ?
C18 S1 N3 92.8(9) 7_546 . ?
C18 S1 N3 48.9(4) 7_546 10_544 ?
C18 S1 C17 66.2(6) 7_546 16_556 ?
C18 S1 C17 36.93(9) 16_556 16_556 ?
C18 S1 C17 78.2(7) 7_546 7_546 ?
C18 S1 C18 89.7(8) 7_546 16_556 ?
S1 N2 S1 54.8(2) . 10_544 ?
S1 N2 C12 162.4(7) . 7_546 ?
N3 N2 S1 100.6(6) 10_544 . ?
N3 N2 S1 45.7(5) 10_544 10_544 ?
N3 N2 C12 94.1(7) 10_544 7_546 ?
N3 N2 C13 93.7(10) 10_544 7_546 ?
N3 N2 C14 68.6(7) 10_544 . ?
N3 N2 C15 71.0(7) 10_544 10_544 ?
N3 N2 C16 47.1(7) 10_544 16_556 ?
N3 N2 C17 17.5(7) 10_544 16_556 ?
C12 N2 S1 139.3(5) 7_546 10_544 ?
C13 N2 S1 123.5(7) 7_546 10_544 ?
C13 N2 S1 134.8(8) 7_546 . ?
C13 N2 C12 52.8(8) 7_546 7_546 ?
C13 N2 C14 40.6(5) 7_546 . ?
C13 N2 C15 41.6(8) 7_546 10_544 ?
C13 N2 C16 46.6(8) 7_546 16_556 ?
C13 N2 C17 97.9(8) 7_546 16_556 ?
C14 N2 S1 107.0(6) . . ?
C14 N2 S1 83.7(4) . 10_544 ?
C14 N2 C12 87.3(8) . 7_546 ?
C14 N2 C16 35.3(7) . 16_556 ?
C14 N2 C17 64.3(5) . 16_556 ?
C15 N2 S1 104.1(6) 10_544 . ?
C15 N2 S1 83.5(5) 10_544 10_544 ?
C15 N2 C12 89.8(8) 10_544 7_546 ?
C15 N2 C14 3.6(8) 10_544 . ?
C15 N2 C16 38.9(4) 10_544 16_556 ?
C15 N2 C17 65.8(6) 10_544 16_556 ?
C16 N2 S1 84.4(5) 16_556 10_544 ?
C16 N2 S1 131.2(6) 16_556 . ?
C16 N2 C12 66.3(8) 16_556 7_546 ?
C16 N2 C17 53.9(3) 16_556 16_556 ?
C17 N2 S1 85.6(6) 16_556 . ?
C17 N2 S1 31.6(5) 16_556 10_544 ?
C17 N2 C12 110.3(6) 16_556 7_546 ?
C18 N2 S1 83.9(8) 7_546 10_544 ?
C18 N2 S1 33.8(7) 7_546 . ?
C18 N2 N3 127.4(12) 7_546 10_544 ?
C18 N2 C12 136.7(11) 7_546 7_546 ?
C18 N2 C13 106.4(11) 7_546 7_546 ?
C18 N2 C14 96.3(15) 7_546 . ?
C18 N2 C15 92.7(10) 7_546 10_544 ?
C18 N2 C16 131.2(12) 7_546 16_556 ?
C18 N2 C17 110.0(8) 7_546 16_556 ?
S1 N3 S1 57.6(3) . 10_544 ?
N2 N3 S1 52.2(5) 10_544 10_544 ?
N2 N3 S1 109.9(7) 10_544 . ?
N2 N3 C13 43.6(7) 10_544 16_556 ?
N2 N3 C14 70.3(8) 10_544 10_544 ?
N2 N3 C15 67.9(7) 10_544 . ?
N2 N3 C16 92.1(10) 10_544 7_546 ?
N2 N3 C18 23.7(7) 10_544 16_556 ?
C13 N3 S1 134.9(6) 16_556 . ?
C13 N3 S1 87.4(5) 16_556 10_544 ?
C13 N3 C18 56.6(7) 16_556 16_556 ?
C14 N3 S1 107.9(6) 10_544 . ?
C14 N3 S1 88.7(5) 10_544 10_544 ?
C14 N3 C13 37.8(5) 10_544 16_556 ?
C14 N3 C15 3.6(6) 10_544 . ?
C14 N3 C18 68.6(7) 10_544 16_556 ?
C15 N3 S1 106.0(7) . . ?
C15 N3 S1 85.1(4) . 10_544 ?
C15 N3 C13 37.5(8) . 16_556 ?
C15 N3 C18 65.3(6) . 16_556 ?
C16 N3 S1 131.7(9) 7_546 . ?
C16 N3 S1 127.5(9) 7_546 10_544 ?
C16 N3 C13 48.6(8) 7_546 16_556 ?
C16 N3 C14 39.5(9) 7_546 10_544 ?
C16 N3 C15 43.0(6) 7_546 . ?
C16 N3 C18 101.8(10) 7_546 16_556 ?
C17 N3 S1 39.2(8) 7_546 . ?
C17 N3 S1 93.1(10) 7_546 10_544 ?
C17 N3 N2 141.0(14) 7_546 10_544 ?
C17 N3 C13 132.4(14) 7_546 16_556 ?
C17 N3 C14 94.7(12) 7_546 10_544 ?
C17 N3 C15 95.0(16) 7_546 . ?
C17 N3 C16 98.2(13) 7_546 7_546 ?
C17 N3 C18 117.5(10) 7_546 16_556 ?
C18 N3 S1 31.4(6) 16_556 10_544 ?
C18 N3 S1 87.6(7) 16_556 . ?
C11 C12 C11 22(2) 7_546 . ?
C11 C12 N2 163.6(19) 7_546 7_546 ?
C11 C12 N2 144.8(11) . 7_546 ?
C11 C12 C12 42.6(12) . 7_546 ?
C11 C12 C12 50.7(15) 7_546 7_546 ?
C11 C12 H12 105.2 7_546 . ?
C11 C12 H12 113.1 . . ?
C11 C12 C13 136(2) 7_546 . ?
C11 C12 C13 129.6(14) . . ?
C11 C12 C16 100.8(10) . 10_544 ?
C11 C12 C16 99(2) 7_546 16_556 ?
C11 C12 C16 117.3(19) 7_546 10_544 ?
C11 C12 C16 99.9(14) . 16_556 ?
N2 C12 H12 90.5 7_546 . ?
N2 C12 C16 70.0(6) 7_546 16_556 ?
C12 C12 N2 113.1(6) 7_546 7_546 ?
C12 C12 H12 155.2 7_546 . ?
C12 C12 C16 67.8(7) 7_546 10_544 ?
C12 C12 C16 58.3(7) 7_546 16_556 ?
C13 C12 N2 31.2(5) . 7_546 ?
C13 C12 C12 88.2(8) . 7_546 ?
C13 C12 H12 116.6 . . ?
C13 C12 C16 35.1(6) . 10_544 ?
C13 C12 C16 38.8(7) . 16_556 ?
C16 C12 N2 46.4(4) 10_544 7_546 ?
C16 C12 H12 133.0 10_544 . ?
C16 C12 H12 142.8 16_556 . ?
C16 C12 C16 49.9(7) 10_544 16_556 ?
N2 C13 N3 42.8(6) 7_546 16_556 ?
N2 C13 C12 96.0(10) 7_546 . ?
N2 C13 C13 140.7(11) 7_546 7_546 ?
N2 C13 C14 135.7(7) 7_546 . ?
N2 C13 C15 133.9(12) 7_546 10_544 ?
N2 C13 C16 170.4(15) 7_546 16_556 ?
N2 C13 C16 91.8(8) 7_546 10_544 ?
N2 C13 C17 53.7(5) 7_546 10_544 ?
N2 C13 C18 32.6(8) 7_546 . ?
N3 C13 C12 96.1(6) 16_556 . ?
N3 C13 C13 98.1(7) 16_556 7_546 ?
N3 C13 C14 105.4(5) 16_556 . ?
N3 C13 C15 103.3(8) 16_556 10_544 ?
N3 C13 C17 16.7(4) 16_556 10_544 ?
N3 C13 C18 67.7(5) 16_556 . ?
C12 C13 C13 91.7(8) . 7_546 ?
C12 C13 C17 109.3(7) . 10_544 ?
C13 C13 C17 87.4(7) 7_546 10_544 ?
C14 C13 N2 94.6(12) 7_546 7_546 ?
C14 C13 N3 68.1(10) 7_546 16_556 ?
C14 C13 C12 121.4(10) . . ?
C14 C13 C12 141.4(12) 7_546 . ?
C14 C13 C13 58.3(10) 7_546 7_546 ?
C14 C13 C13 32.4(4) . 7_546 ?
C14 C13 C14 41.5(10) 7_546 . ?
C14 C13 C15 2.1(4) . 10_544 ?
C14 C13 C15 39.6(13) 7_546 10_544 ?
C14 C13 C16 78.5(14) 7_546 16_556 ?
C14 C13 C16 51.5(13) 7_546 10_544 ?
C14 C13 C17 89.5(4) . 10_544 ?
C14 C13 C17 51.4(11) 7_546 10_544 ?
C14 C13 C18 120.0 . . ?
C14 C13 C18 88.7(9) 7_546 . ?
C15 C13 N2 92.4(13) 16_556 7_546 ?
C15 C13 N3 69.4(8) 16_556 16_556 ?
C15 C13 C12 147.0(10) 16_556 . ?
C15 C13 C12 122.1(11) 10_544 . ?
C15 C13 C13 32.3(6) 10_544 7_546 ?
C15 C13 C13 62.8(10) 16_556 7_546 ?
C15 C13 C14 5.6(10) 16_556 7_546 ?
C15 C13 C14 43.3(10) 16_556 . ?
C15 C13 C15 41.5(12) 16_556 10_544 ?
C15 C13 C16 56.7(5) 16_556 10_544 ?
C15 C13 C16 80.0(13) 16_556 16_556 ?
C15 C13 C17 87.4(7) 10_544 10_544 ?
C15 C13 C17 52.8(9) 16_556 10_544 ?
C15 C13 C18 84.1(9) 16_556 . ?
C16 C13 N3 136.9(6) 16_556 16_556 ?
C16 C13 N3 49.1(6) 10_544 16_556 ?
C16 C13 C12 93.5(12) 16_556 . ?
C16 C13 C12 91.2(12) 10_544 . ?
C16 C13 C13 39.6(5) 16_556 7_546 ?
C16 C13 C13 49.4(5) 10_544 7_546 ?
C16 C13 C14 66.7(6) 10_544 . ?
C16 C13 C14 37.0(8) 16_556 . ?
C16 C13 C15 65.0(6) 10_544 10_544 ?
C16 C13 C15 38.9(4) 16_556 10_544 ?
C16 C13 C16 88.94(7) 10_544 16_556 ?
C16 C13 C17 41.7(6) 10_544 10_544 ?
C16 C13 C17 123.5(6) 16_556 10_544 ?
C16 C13 C18 139.5(8) 16_556 . ?
C16 C13 C18 112.7(6) 10_544 . ?
C18 C13 C12 118.6(10) . . ?
C18 C13 C13 146.9(3) . 7_546 ?
C18 C13 C15 119.2(8) . 10_544 ?
C18 C13 C17 71.0(5) . 10_544 ?
N2 C14 C13 126.8(8) . . ?
N2 C14 C14 113.1(8) . 10_544 ?
N2 C14 C15 113.2(8) . . ?
N2 C14 C16 107.2(9) . 10_544 ?
N2 C14 C17 66.1(5) . 16_556 ?
N3 C14 N2 41.0(3) 10_544 . ?
N3 C14 C13 114.0(7) 10_544 . ?
N3 C14 C14 112.3(8) 10_544 10_544 ?
N3 C14 C15 110.4(7) 10_544 . ?
N3 C14 C16 129.1(13) 10_544 10_544 ?
N3 C14 C17 29.0(6) 10_544 16_556 ?
C13 C14 N2 44.9(10) 7_546 . ?
C13 C14 N3 74.1(9) 7_546 10_544 ?
C13 C14 C13 89.3(14) 7_546 . ?
C13 C14 C14 100.1(14) 7_546 7_546 ?
C13 C14 C14 120.0(2) . 10_544 ?
C13 C14 C14 139.3(13) 7_546 10_544 ?
C13 C14 C15 120.0 . . ?
C13 C14 C15 104.9(17) 7_546 16_556 ?
C13 C14 C15 141.4(11) 7_546 . ?
C13 C14 C16 62.6(14) 7_546 10_544 ?
C13 C14 C17 114.6(7) . 16_556 ?
C13 C14 C17 103.1(12) 7_546 16_556 ?
C14 C14 N2 144.5(8) 7_546 . ?
C14 C14 N3 152.4(10) 7_546 10_544 ?
C14 C14 C13 38.4(6) 7_546 . ?
C14 C14 C14 89.92(5) 7_546 10_544 ?
C14 C14 C15 4.9(10) 7_546 16_556 ?
C14 C14 C15 91.1 7_546 . ?
C14 C14 C16 37.5(6) 7_546 10_544 ?
C14 C14 C17 90.2(12) 10_544 16_556 ?
C14 C14 C17 143.9(9) 7_546 16_556 ?
C15 C14 N2 149.4(12) 16_556 . ?
C15 C14 N2 73(9) 10_544 . ?
C15 C14 N3 152.1(12) 16_556 10_544 ?
C15 C14 N3 101(4) 10_544 10_544 ?
C15 C14 C13 88(10) 10_544 7_546 ?
C15 C14 C13 142(3) 10_544 . ?
C15 C14 C13 38.7(10) 16_556 . ?
C15 C14 C14 106(4) 10_544 7_546 ?
C15 C14 C14 52(10) 10_544 10_544 ?
C15 C14 C14 2.8(5) . 10_544 ?
C15 C14 C14 87.0(12) 16_556 10_544 ?
C15 C14 C15 107(5) 10_544 16_556 ?
C15 C14 C15 88.0(12) 16_556 . ?
C15 C14 C15 54(10) 10_544 . ?
C15 C14 C16 103(7) 10_544 10_544 ?
C15 C14 C16 42.3(5) 16_556 10_544 ?
C15 C14 C16 151(8) 10_544 16_556 ?
C15 C14 C17 87.8(11) . 16_556 ?
C15 C14 C17 139.8(4) 16_556 16_556 ?
C15 C14 C17 103(4) 10_544 16_556 ?
C16 C14 N2 78.1(10) 16_556 . ?
C16 C14 N3 52.2(10) 16_556 10_544 ?
C16 C14 C13 74.4(13) 16_556 7_546 ?
C16 C14 C13 61.9(14) 16_556 . ?
C16 C14 C13 44.4(6) 10_544 . ?
C16 C14 C14 117.9(8) 10_544 10_544 ?
C16 C14 C14 142.6(13) 16_556 10_544 ?
C16 C14 C14 100.2(16) 16_556 7_546 ?
C16 C14 C15 100.2(18) 16_556 16_556 ?
C16 C14 C15 139.9(11) 16_556 . ?
C16 C14 C15 120.0(8) 10_544 . ?
C16 C14 C16 90(2) 16_556 10_544 ?
C16 C14 C17 150.3(17) 10_544 16_556 ?
C16 C14 C17 60.8(7) 16_556 16_556 ?
N2 C15 N3 41.1(3) 10_544 . ?
N2 C15 C13 123.0(11) 10_544 10_544 ?
N2 C15 C14 118.0(8) 10_544 . ?
N2 C15 C15 118.0(8) 10_544 10_544 ?
N2 C15 C16 107.3(8) 10_544 . ?
N2 C15 C18 29.8(5) 10_544 16_556 ?
N3 C15 C13 108.6(8) . 10_544 ?
N3 C15 C14 114.4(8) . . ?
N3 C15 C16 125.6(8) . . ?
N3 C15 C18 63.3(4) . 16_556 ?
C13 C15 N2 46.0(9) 16_556 10_544 ?
C13 C15 N3 73.0(10) 16_556 . ?
C13 C15 C13 84.9(14) 16_556 10_544 ?
C13 C15 C14 147.7(9) 16_556 . ?
C13 C15 C14 98.0(15) 16_556 16_556 ?
C13 C15 C15 102.5(11) 16_556 7_546 ?
C13 C15 C15 150.0(9) 16_556 10_544 ?
C13 C15 C16 70.7(9) 16_556 7_546 ?
C13 C15 C16 61.5(10) 16_556 . ?
C13 C15 C18 62.0(10) 16_556 16_556 ?
C13 C15 C18 146.9(15) 10_544 16_556 ?
C14 C15 N2 144.0(15) 16_556 10_544 ?
C14 C15 N2 103(10) 10_544 10_544 ?
C14 C15 N3 75(4) 10_544 . ?
C14 C15 N3 144.1(13) 16_556 . ?
C14 C15 C13 36(4) 10_544 10_544 ?
C14 C15 C13 118.8(7) . 10_544 ?
C14 C15 C13 87(10) 10_544 16_556 ?
C14 C15 C13 35.5(7) 16_556 10_544 ?
C14 C15 C14 70(3) 10_544 16_556 ?
C14 C15 C14 126(10) 10_544 . ?
C14 C15 C14 92.0(12) 16_556 . ?
C14 C15 C15 69(4) 10_544 7_546 ?
C14 C15 C15 4.8(10) 16_556 7_546 ?
C14 C15 C15 123(10) 10_544 10_544 ?
C14 C15 C15 93.0(11) 16_556 10_544 ?
C14 C15 C16 74(8) 10_544 . ?
C14 C15 C16 36.8(9) 16_556 . ?
C14 C15 C16 26(9) 10_544 7_546 ?
C14 C15 C16 120.0 . . ?
C14 C15 C18 143.3(6) 16_556 16_556 ?
C14 C15 C18 133(10) 10_544 16_556 ?
C14 C15 C18 92.2(11) . 16_556 ?
C15 C15 N2 148.5(10) 7_546 10_544 ?
C15 C15 N3 112.3(8) 10_544 . ?
C15 C15 N3 143.7(8) 7_546 . ?
C15 C15 C13 36.0(7) 7_546 10_544 ?
C15 C15 C13 118.6(8) 10_544 10_544 ?
C15 C15 C14 3.0(4) 10_544 . ?
C15 C15 C14 88.9 7_546 . ?
C15 C15 C15 89.70(10) 7_546 10_544 ?
C15 C15 C16 41.5(7) 7_546 . ?
C15 C15 C16 122.08(18) 10_544 . ?
C15 C15 C18 93.1(12) 10_544 16_556 ?
C15 C15 C18 147.2(11) 7_546 16_556 ?
C16 C15 N2 77.1(10) 7_546 10_544 ?
C16 C15 N3 51.0(11) 7_546 . ?
C16 C15 C13 42.8(7) . 10_544 ?
C16 C15 C13 57.6(12) 7_546 10_544 ?
C16 C15 C14 139.5(9) 7_546 . ?
C16 C15 C14 93.1(16) 7_546 16_556 ?
C16 C15 C15 136.6(12) 7_546 10_544 ?
C16 C15 C15 93.1(14) 7_546 7_546 ?
C16 C15 C16 85.4(13) 7_546 . ?
C16 C15 C18 106.7(12) 7_546 16_556 ?
C16 C15 C18 113.1(9) . 16_556 ?
N2 C16 C12 119.9(8) 16_556 16_556 ?
N2 C16 C12 67.3(7) 16_556 10_544 ?
N2 C16 C16 91.7(8) 16_556 7_546 ?
N3 C16 N2 40.8(7) 7_546 16_556 ?
N3 C16 C12 139.8(10) 7_546 16_556 ?
N3 C16 C12 91.1(10) 7_546 10_544 ?
N3 C16 C13 169.4(13) 7_546 16_556 ?
N3 C16 C14 130.6(13) 7_546 10_544 ?
N3 C16 C15 131.1(7) 7_546 . ?
N3 C16 C16 131.9(14) 7_546 7_546 ?
N3 C16 C17 33.4(8) 7_546 . ?
C12 C16 C12 53.9(11) 10_544 16_556 ?
C13 C16 N2 41.6(8) 10_544 16_556 ?
C13 C16 N2 132.1(9) 16_556 16_556 ?
C13 C16 N3 82.3(12) 10_544 7_546 ?
C13 C16 C12 47.7(8) 16_556 16_556 ?
C13 C16 C12 53.8(9) 10_544 10_544 ?
C13 C16 C12 91.6(10) 16_556 10_544 ?
C13 C16 C12 89.5(11) 10_544 16_556 ?
C13 C16 C13 91.0(11) 10_544 16_556 ?
C13 C16 C14 68.9(11) 10_544 10_544 ?
C13 C16 C14 38.9(3) 16_556 10_544 ?
C13 C16 C15 72.1(9) 10_544 . ?
C13 C16 C15 38.5(8) 16_556 . ?
C13 C16 C16 50.6(8) 10_544 7_546 ?
C13 C16 C16 40.5(7) 16_556 7_546 ?
C13 C16 C17 145.2(8) 16_556 . ?
C13 C16 C17 108.4(9) 10_544 . ?
C14 C16 N2 101.8(10) 10_544 16_556 ?
C14 C16 N2 66.6(10) 16_556 16_556 ?
C14 C16 N3 88.3(15) 16_556 7_546 ?
C14 C16 C12 80.9(6) 10_544 16_556 ?
C14 C16 C12 118.1(14) 16_556 16_556 ?
C14 C16 C12 107.2(7) 16_556 10_544 ?
C14 C16 C12 101.9(9) 10_544 10_544 ?
C14 C16 C13 81.2(15) 16_556 16_556 ?
C14 C16 C13 54.1(3) 16_556 10_544 ?
C14 C16 C14 42.3(15) 16_556 10_544 ?
C14 C16 C15 43.0(12) 16_556 . ?
C14 C16 C15 3.5(6) 10_544 . ?
C14 C16 C15 2.6(6) 16_556 7_546 ?
C14 C16 C16 31.8(7) 10_544 7_546 ?
C14 C16 C16 58.5(10) 16_556 7_546 ?
C14 C16 C17 121.8(8) 10_544 . ?
C14 C16 C17 87.1(11) 16_556 . ?
C15 C16 N2 104.1(6) . 16_556 ?
C15 C16 N2 64.0(12) 7_546 16_556 ?
C15 C16 N3 86.0(14) 7_546 7_546 ?
C15 C16 C12 105.2(8) . 10_544 ?
C15 C16 C12 82.0(7) . 16_556 ?
C15 C16 C12 119.5(14) 7_546 16_556 ?
C15 C16 C12 106.0(14) 7_546 10_544 ?
C15 C16 C13 83.5(15) 7_546 16_556 ?
C15 C16 C13 52.6(15) 7_546 10_544 ?
C15 C16 C14 44.6(14) 7_546 10_544 ?
C15 C16 C15 45.4(11) 7_546 . ?
C15 C16 C16 34.9(3) . 7_546 ?
C15 C16 C16 59.7(9) 7_546 7_546 ?
C15 C16 C17 85.9(10) 7_546 . ?
C16 C16 C12 70.3(8) 7_546 10_544 ?
C16 C16 C12 59.8(7) 7_546 16_556 ?
C17 C16 N2 69.7(6) . 16_556 ?
C17 C16 C12 123.2(8) . 10_544 ?
C17 C16 C12 154.7(6) . 16_556 ?
C17 C16 C15 120.0 . . ?
C17 C16 C16 145.5(3) . 7_546 ?
S1 C17 S1 54.2(5) 7_546 16_556 ?
S1 C17 N2 100.4(9) 7_546 16_556 ?
S1 C17 C13 123.3(10) 7_546 10_544 ?
S1 C17 C14 121.9(10) 7_546 16_556 ?
S1 C17 C15 119.0(9) 7_546 7_546 ?
S1 C17 C16 152.1(6) 7_546 . ?
S1 C17 H17 99.2 16_556 . ?
S1 C17 H17 77.2 7_546 . ?
S1 C17 C18 48.6(7) 7_546 . ?
S1 C17 C18 83.0(8) 7_546 10_544 ?
N2 C17 S1 47.3(4) 16_556 16_556 ?
N2 C17 C13 28.4(5) 16_556 10_544 ?
N2 C17 H17 102.4 16_556 . ?
N2 C17 C18 21.3(3) 16_556 10_544 ?
N3 C17 S1 115.3(17) 7_546 7_546 ?
N3 C17 S1 66.3(12) 7_546 16_556 ?
N3 C17 N2 21.4(8) 7_546 16_556 ?
N3 C17 C13 30.9(9) 7_546 10_544 ?
N3 C17 C14 56.4(9) 7_546 16_556 ?
N3 C17 C15 56.4(9) 7_546 7_546 ?
N3 C17 C16 48.4(13) 7_546 . ?
N3 C17 H17 90.4 7_546 . ?
N3 C17 C18 131.1(11) 7_546 . ?
N3 C17 C18 42.6(8) 7_546 10_544 ?
C13 C17 S1 69.5(6) 10_544 16_556 ?
C13 C17 H17 120.8 10_544 . ?
C13 C17 C18 40.7(3) 10_544 10_544 ?
C14 C17 S1 76.3(4) 16_556 16_556 ?
C14 C17 N2 49.6(3) 16_556 16_556 ?
C14 C17 C13 25.5(3) 16_556 10_544 ?
C14 C17 C15 3.0(5) 16_556 7_546 ?
C14 C17 H17 145.7 16_556 . ?
C14 C17 C18 51.9(4) 16_556 10_544 ?
C15 C17 S1 73.5(7) 7_546 16_556 ?
C15 C17 N2 48.4(6) 7_546 16_556 ?
C15 C17 C13 25.7(6) 7_546 10_544 ?
C15 C17 H17 146.5 7_546 . ?
C15 C17 C18 49.6(6) 7_546 10_544 ?
C16 C17 S1 99.2(4) . 16_556 ?
C16 C17 N2 56.4(5) . 16_556 ?
C16 C17 C13 29.9(5) . 10_544 ?
C16 C17 C14 32.1(6) . 16_556 ?
C16 C17 C15 34.8(3) . 7_546 ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 70.6(4) . 10_544 ?
C16 C17 C18 120.0 . . ?
C18 C17 S1 71.4(4) . 16_556 ?
C18 C17 S1 28.9(4) 10_544 16_556 ?
C18 C17 N2 109.8(5) . 16_556 ?
C18 C17 C13 110.8(6) . 10_544 ?
C18 C17 C14 91.2(7) . 16_556 ?
C18 C17 C15 89.3 . 7_546 ?
C18 C17 H17 110.5 10_544 . ?
C18 C17 H17 120.0 . . ?
C18 C17 C18 89.1(7) . 10_544 ?
S1 C18 S1 54.0(5) 7_546 16_556 ?
S1 C18 N3 99.7(9) 7_546 16_556 ?
S1 C18 C13 152.8(7) 7_546 . ?
S1 C18 C14 123.8(9) 7_546 7_546 ?
S1 C18 C15 123.3(10) 7_546 16_556 ?
S1 C18 C16 124.8(10) 7_546 10_544 ?
S1 C18 C17 53.2(8) 7_546 . ?
S1 C18 C17 84.9(7) 7_546 10_544 ?
S1 C18 H18 99.0 16_556 . ?
S1 C18 H18 73.1 7_546 . ?
N2 C18 S1 75.4(10) 7_546 16_556 ?
N2 C18 S1 122.1(14) 7_546 7_546 ?
N2 C18 N3 28.9(7) 7_546 16_556 ?
N2 C18 C13 41.0(10) 7_546 . ?
N2 C18 C14 55.2(8) 7_546 7_546 ?
N2 C18 C15 57.4(8) 7_546 16_556 ?
N2 C18 C16 32.0(8) 7_546 10_544 ?
N2 C18 C17 137.4(8) 7_546 . ?
N2 C18 C17 48.7(8) 7_546 10_544 ?
N2 C18 H18 91.0 7_546 . ?
N3 C18 S1 47.8(4) 16_556 16_556 ?
N3 C18 C14 49.5(5) 16_556 7_546 ?
N3 C18 C15 51.4(3) 16_556 16_556 ?
N3 C18 C16 30.4(6) 16_556 10_544 ?
N3 C18 C17 19.9(4) 16_556 10_544 ?
N3 C18 H18 102.4 16_556 . ?
C13 C18 S1 99.1(4) . 16_556 ?
C13 C18 N3 55.8(5) . 16_556 ?
C13 C18 C14 32.6(2) . 7_546 ?
C13 C18 C15 33.9(7) . 16_556 ?
C13 C18 C16 28.2(4) . 10_544 ?
C13 C18 C17 68.3(4) . 10_544 ?
C13 C18 H18 120.0 . . ?
C14 C18 S1 76.1(6) 7_546 16_556 ?
C14 C18 C16 23.5(5) 7_546 10_544 ?
C14 C18 C17 50.4(5) 7_546 10_544 ?
C14 C18 H18 146.2 7_546 . ?
C15 C18 S1 76.6(4) 16_556 16_556 ?
C15 C18 C14 2.2(6) 16_556 7_546 ?
C15 C18 C16 25.8(3) 16_556 10_544 ?
C15 C18 C17 51.6(3) 16_556 10_544 ?
C15 C18 H18 148.4 16_556 . ?
C16 C18 S1 70.8(6) 10_544 16_556 ?
C16 C18 H18 123.0 10_544 . ?
C17 C18 S1 31.0(4) 10_544 16_556 ?
C17 C18 S1 71.7(4) . 16_556 ?
C17 C18 N3 110.4(5) . 16_556 ?
C17 C18 C13 120.0 . . ?
C17 C18 C14 90.6 . 7_546 ?
C17 C18 C15 88.8(7) . 16_556 ?
C17 C18 C16 40.1(4) 10_544 10_544 ?
C17 C18 C16 109.7(6) . 10_544 ?
C17 C18 C17 90.9(7) . 10_544 ?
C17 C18 H18 120.0 . . ?
C17 C18 H18 110.7 10_544 . ?
C10 C11' H11' 119.0 . . ?
C11' C11' C10 81.0(15) 7_546 . ?
C11' C11' H11' 138.2 7_546 . ?
C11' C11' C12' 108(10) 7_546 7_546 ?
C11' C11' C12' 53(8) 7_546 . ?
C12' C11' C10 143(5) 7_546 . ?
C12' C11' C10 122.7(19) . . ?
C12' C11' H11' 118.1 . . ?
C12' C11' H11' 34.4 7_546 . ?
C12' C11' C12' 88(3) 7_546 . ?
N2' S1' N2' 102.0(8) . 10_544 ?
N2' S1' N3' 10.6(2) 10_544 . ?
N2' S1' N3' 99.7(6) . . ?
N2' S1' N3' 10.6(2) . 10_544 ?
N2' S1' N3' 99.7(6) 10_544 10_544 ?
N3' S1' N3' 99.5(8) . 10_544 ?
C17' S1' N2' 28.8(7) 7_546 10_544 ?
C17' S1' N2' 85.8(10) 7_546 . ?
C17' S1' N2' 85.8(8) 16_556 10_544 ?
C17' S1' N2' 28.8(6) 16_556 . ?
C17' S1' N3' 37.1(6) 7_546 . ?
C17' S1' N3' 79.8(8) 16_556 . ?
C17' S1' N3' 79.8(10) 7_546 10_544 ?
C17' S1' N3' 37.1(6) 16_556 10_544 ?
C17' S1' C17' 82.1(14) 16_556 7_546 ?
C17' S1' C18' 57.6(6) 7_546 7_546 ?
C17' S1' C18' 57.6(6) 16_556 16_556 ?
C17' S1' C18' 55.3(7) 16_556 7_546 ?
C17' S1' C18' 55.3(7) 7_546 16_556 ?
C18' S1' N2' 36.6(5) 16_556 10_544 ?
C18' S1' N2' 83.1(8) 16_556 . ?
C18' S1' N2' 36.6(5) 7_546 . ?
C18' S1' N2' 83.1(9) 7_546 10_544 ?
C18' S1' N3' 26.7(6) 16_556 . ?
C18' S1' N3' 86.9(9) 7_546 . ?
C18' S1' N3' 26.7(6) 7_546 10_544 ?
C18' S1' N3' 86.9(7) 16_556 10_544 ?
C18' S1' C18' 85.8(13) 7_546 16_556 ?
N3' N2' S1' 85(2) 10_544 . ?
N3' N2' C13' 57(3) 10_544 7_546 ?
N3' N2' C14' 91(3) 10_544 . ?
N3' N2' C15' 64(3) 10_544 10_544 ?
N3' N2' C16' 100(3) 10_544 16_556 ?
N3' N2' C17' 126(2) 10_544 16_556 ?
N3' N2' C18' 27.5(18) 10_544 7_546 ?
C13' N2' S1' 126.8(6) 7_546 . ?
C13' N2' C15' 31.2(8) 7_546 10_544 ?
C14' N2' S1' 106.6(7) . . ?
C14' N2' C13' 46.4(6) . 7_546 ?
C14' N2' C15' 26.6(4) . 10_544 ?
C15' N2' S1' 101.6(6) 10_544 . ?
C16' N2' S1' 134.2(8) 16_556 . ?
C16' N2' C13' 42.5(9) 16_556 7_546 ?
C16' N2' C14' 28.7(11) 16_556 . ?
C16' N2' C15' 44.8(5) 16_556 10_544 ?
C17' N2' S1' 60.7(14) 16_556 . ?
C17' N2' C13' 110(2) 16_556 7_546 ?
C17' N2' C14' 64.3(17) 16_556 . ?
C17' N2' C15' 81.8(16) 16_556 10_544 ?
C17' N2' C16' 81.3(16) 16_556 16_556 ?
C17' N2' C18' 98.5(7) 16_556 7_546 ?
C18' N2' S1' 63.6(11) 7_546 . ?
C18' N2' C13' 67.1(10) 7_546 7_546 ?
C18' N2' C14' 81.4(15) 7_546 . ?
C18' N2' C15' 57.4(13) 7_546 10_544 ?
C18' N2' C16' 101.5(17) 7_546 16_556 ?
S1' N3' C17' 45.4(5) . 16_556 ?
N2' N3' S1' 85(2) 10_544 . ?
N2' N3' C13' 111(3) 10_544 16_556 ?
N2' N3' C14' 77(3) 10_544 10_544 ?
N2' N3' C15' 104(3) 10_544 . ?
N2' N3' C16' 68(3) 10_544 7_546 ?
N2' N3' C17' 109.2(17) 10_544 16_556 ?
N2' N3' C17' 40.1(19) 10_544 7_546 ?
N2' N3' C18' 142(2) 10_544 16_556 ?
C13' N3' S1' 138.6(8) 16_556 . ?
C13' N3' C14' 48.2(6) 16_556 10_544 ?
C13' N3' C15' 34.0(10) 16_556 . ?
C13' N3' C16' 43.9(9) 16_556 7_546 ?
C13' N3' C17' 93.4(9) 16_556 16_556 ?
C14' N3' S1' 104.7(6) 10_544 . ?
C14' N3' C17' 74.3(9) 10_544 16_556 ?
C15' N3' S1' 106.3(7) . . ?
C15' N3' C14' 27.5(6) . 10_544 ?
C15' N3' C16' 45.7(7) . 7_546 ?
C15' N3' C17' 63.8(8) . 16_556 ?
C16' N3' S1' 127.3(6) 7_546 . ?
C16' N3' C14' 27.5(10) 7_546 10_544 ?
C16' N3' C17' 101.8(10) 7_546 16_556 ?
C17' N3' S1' 59.9(11) 7_546 . ?
C17' N3' C13' 107.7(18) 7_546 16_556 ?
C17' N3' C14' 59.7(14) 7_546 10_544 ?
C17' N3' C15' 81.4(16) 7_546 . ?
C17' N3' C16' 70.8(11) 7_546 7_546 ?
C17' N3' C17' 69.7(9) 7_546 16_556 ?
C18' N3' S1' 65.4(17) 16_556 . ?
C18' N3' C13' 81(2) 16_556 16_556 ?
C18' N3' C14' 88.0(18) 16_556 10_544 ?
C18' N3' C15' 65.4(19) 16_556 . ?
C18' N3' C16' 111(2) 16_556 7_546 ?
C18' N3' C17' 32.3(10) 16_556 16_556 ?
C18' N3' C17' 101.9(8) 16_556 7_546 ?
C11' C12' C11' 19(4) 7_546 . ?
C11' C12' C12' 51(2) 7_546 7_546 ?
C11' C12' C12' 40.9(16) . 7_546 ?
C11' C12' H12' 117.7 . . ?
C11' C12' H12' 105.3 7_546 . ?
C11' C12' C13' 137(4) 7_546 . ?
C11' C12' C13' 126(2) . . ?
C11' C12' C16' 107(2) . 10_544 ?
C11' C12' C16' 109(3) 7_546 16_556 ?
C11' C12' C16' 93.0(16) . 16_556 ?
C11' C12' C16' 110(3) 7_546 10_544 ?
C12' C12' H12' 156.4 7_546 . ?
C12' C12' C16' 58.9(12) 7_546 16_556 ?
C12' C12' C16' 67.8(7) 7_546 10_544 ?
C13' C12' C12' 86.5(13) . 7_546 ?
C13' C12' H12' 115.9 . . ?
C13' C12' C16' 36.4(11) . 16_556 ?
C13' C12' C16' 32.7(6) . 10_544 ?
C16' C12' H12' 144.4 16_556 . ?
C16' C12' H12' 127.5 10_544 . ?
C16' C12' C16' 47.6(9) 10_544 16_556 ?
N2' C13' C12' 94.5(13) 7_546 . ?
N2' C13' C13' 110.2(9) 7_546 7_546 ?
N2' C13' C15' 109.6(9) 7_546 10_544 ?
N2' C13' C17' 23.2(5) 7_546 10_544 ?
N3' C13' N2' 11.2(4) 16_556 7_546 ?
N3' C13' C12' 95.6(15) 16_556 . ?
N3' C13' C13' 121.1(9) 16_556 7_546 ?
N3' C13' C14' 133.8(7) 16_556 . ?
N3' C13' C15' 117.7(9) 16_556 10_544 ?
N3' C13' C17' 30.3(4) 16_556 10_544 ?
N3' C13' C18' 31.2(6) 16_556 . ?
C12' C13' C13' 93.4(12) . 7_546 ?
C12' C13' C15' 121.3(15) . 10_544 ?
C12' C13' C17' 112.9(11) . 10_544 ?
C13' C13' C15' 28.4(6) 7_546 10_544 ?
C13' C13' C17' 94.0(10) 7_546 10_544 ?
C14' C13' N2' 62.5(11) 7_546 7_546 ?
C14' C13' N2' 128.5(6) . 7_546 ?
C14' C13' N3' 69.9(12) 7_546 16_556 ?
C14' C13' C12' 124.2(17) . . ?
C14' C13' C12' 130.9(6) 7_546 . ?
C14' C13' C13' 60.8(10) 7_546 7_546 ?
C14' C13' C13' 43.7(7) . 7_546 ?
C14' C13' C14' 66.3(12) 7_546 . ?
C14' C13' C15' 23.5(4) . 10_544 ?
C14' C13' C15' 47.8(15) 7_546 10_544 ?
C14' C13' C16' 88.3(15) 7_546 16_556 ?
C14' C13' C17' 105.3(6) . 10_544 ?
C14' C13' C17' 39.7(15) 7_546 10_544 ?
C14' C13' C18' 120.0 . . ?
C14' C13' C18' 75.6(12) 7_546 . ?
C15' C13' N2' 75.4(17) 16_556 7_546 ?
C15' C13' N3' 76.4(18) 16_556 16_556 ?
C15' C13' C12' 166.0(9) 16_556 . ?
C15' C13' C13' 81.3(14) 16_556 7_546 ?
C15' C13' C14' 59.5(18) 16_556 . ?
C15' C13' C14' 35.7(7) 16_556 7_546 ?
C15' C13' C15' 55.7(19) 16_556 10_544 ?
C15' C13' C16' 88(2) 16_556 16_556 ?
C15' C13' C16' 71.6(9) 16_556 10_544 ?
C15' C13' C17' 87.4(8) 10_544 10_544 ?
C15' C13' C17' 55.0(17) 16_556 10_544 ?
C15' C13' C18' 62.4(18) 16_556 . ?
C16' C13' N2' 60.0(7) 10_544 7_546 ?
C16' C13' N2' 148.7(8) 16_556 7_546 ?
C16' C13' N3' 158.1(9) 16_556 16_556 ?
C16' C13' N3' 71.0(5) 10_544 16_556 ?
C16' C13' C12' 95.1(13) 10_544 . ?
C16' C13' C12' 96.9(18) 16_556 . ?
C16' C13' C13' 50.3(8) 10_544 7_546 ?
C16' C13' C13' 40.2(8) 16_556 7_546 ?
C16' C13' C14' 82.0(6) 10_544 . ?
C16' C13' C14' 35.9(13) 10_544 7_546 ?
C16' C13' C14' 28.0(11) 16_556 . ?
C16' C13' C15' 58.6(6) 10_544 10_544 ?
C16' C13' C15' 40.5(4) 16_556 10_544 ?
C16' C13' C16' 90.03(15) 10_544 16_556 ?
C16' C13' C17' 47.3(6) 10_544 10_544 ?
C16' C13' C17' 127.8(9) 16_556 10_544 ?
C16' C13' C18' 146.6(11) 16_556 . ?
C16' C13' C18' 93.4(6) 10_544 . ?
C18' C13' N2' 40.5(7) . 7_546 ?
C18' C13' C12' 115.8(17) . . ?
C18' C13' C13' 136.4(5) . 7_546 ?
C18' C13' C15' 117.0(7) . 10_544 ?
C18' C13' C17' 46.0(6) . 10_544 ?
N2' C14' N3' 12.5(3) . 10_544 ?
N2' C14' C13' 126.5(9) . . ?
N2' C14' C14' 107.6(7) . 10_544 ?
N2' C14' C14' 137.6(7) . 7_546 ?
N2' C14' C15' 113.5(9) . . ?
N2' C14' C18' 38.9(8) . 7_546 ?
N3' C14' C13' 126.6(9) 10_544 . ?
N3' C14' C14' 101.0(7) 10_544 10_544 ?
N3' C14' C15' 111.9(9) 10_544 . ?
N3' C14' C18' 28.1(8) 10_544 7_546 ?
C13' C14' N2' 71.1(13) 7_546 . ?
C13' C14' N3' 61.9(13) 7_546 10_544 ?
C13' C14' C13' 75.6(16) 7_546 . ?
C13' C14' C14' 105.1(9) 7_546 10_544 ?
C13' C14' C14' 66.9(12) 7_546 7_546 ?
C13' C14' C14' 120.99(7) . 10_544 ?
C13' C14' C15' 89.4(16) 7_546 16_556 ?
C13' C14' C15' 129.3(6) 7_546 . ?
C13' C14' C17' 105.5(16) 7_546 16_556 ?
C13' C14' C18' 60.7(12) 7_546 7_546 ?
C13' C14' C18' 136.2(4) . 7_546 ?
C14' C14' N3' 126.7(9) 7_546 10_544 ?
C14' C14' C13' 46.7(6) 7_546 . ?
C14' C14' C14' 78.4(5) 7_546 10_544 ?
C14' C14' C15' 89.2 7_546 . ?
C14' C14' C18' 110.5(7) 7_546 7_546 ?
C15' C14' N2' 85.6(8) 10_544 . ?
C15' C14' N2' 157.6(14) 16_556 . ?
C15' C14' N3' 151.2(10) 16_556 10_544 ?
C15' C14' N3' 73.1(8) 10_544 10_544 ?
C15' C14' C13' 34.0(10) 16_556 . ?
C15' C14' C13' 98.4(11) 10_544 . ?
C15' C14' C13' 120.0 . . ?
C15' C14' C13' 44(2) 10_544 7_546 ?
C15' C14' C14' 60.1(8) 10_544 7_546 ?
C15' C14' C14' 24.2(6) . 10_544 ?
C15' C14' C14' 87.6(9) 16_556 10_544 ?
C15' C14' C14' 61.0(18) 10_544 10_544 ?
C15' C14' C14' 28.1(8) 16_556 7_546 ?
C15' C14' C15' 87.1(10) 16_556 . ?
C15' C14' C15' 87.85(14) 10_544 16_556 ?
C15' C14' C15' 85(2) 10_544 . ?
C15' C14' C16' 107(3) 10_544 16_556 ?
C15' C14' C17' 106.5(5) 10_544 16_556 ?
C15' C14' C17' 164.2(8) 16_556 16_556 ?
C15' C14' C18' 138.5(6) 16_556 7_546 ?
C15' C14' C18' 90.9 . 7_546 ?
C15' C14' C18' 50.7(6) 10_544 7_546 ?
C16' C14' N2' 69(2) 16_556 . ?
C16' C14' N3' 74(2) 16_556 10_544 ?
C16' C14' C13' 58(3) 16_556 . ?
C16' C14' C13' 63.3(10) 16_556 7_546 ?
C16' C14' C14' 168.4(10) 16_556 10_544 ?
C16' C14' C14' 96(3) 16_556 7_546 ?
C16' C14' C15' 167.4(5) 16_556 . ?
C16' C14' C15' 92(3) 16_556 16_556 ?
C16' C14' C17' 90(2) 16_556 16_556 ?
C16' C14' C18' 98(2) 16_556 7_546 ?
C17' C14' N2' 34.8(7) 16_556 . ?
C17' C14' N3' 43.7(7) 16_556 10_544 ?
C17' C14' C13' 144.5(14) 16_556 . ?
C17' C14' C14' 93.5(17) 16_556 10_544 ?
C17' C14' C14' 166.4(12) 16_556 7_546 ?
C17' C14' C15' 87.5(17) 16_556 . ?
C17' C14' C18' 56.4(9) 16_556 7_546 ?
C18' C14' C14' 74.8(5) 7_546 10_544 ?
N2' C15' C15' 102.5(7) 10_544 10_544 ?
N2' C15' C17' 29.9(8) 10_544 7_546 ?
N3' C15' N2' 11.5(3) . 10_544 ?
N3' C15' C14' 113.8(9) . . ?
N3' C15' C15' 108.4(7) . 10_544 ?
N3' C15' C16' 126.2(9) . . ?
N3' C15' C17' 39.0(8) . 7_546 ?
C13' C15' N2' 73.4(17) 16_556 10_544 ?
C13' C15' N3' 69.6(18) 16_556 . ?
C13' C15' C14' 86.5(19) 16_556 16_556 ?
C13' C15' C14' 165.0(7) 16_556 . ?
C13' C15' C15' 169.0(9) 16_556 10_544 ?
C13' C15' C15' 95.8(17) 16_556 7_546 ?
C13' C15' C16' 58.5(17) 16_556 . ?
C13' C15' C16' 63.9(7) 16_556 7_546 ?
C13' C15' C17' 100.7(15) 16_556 7_546 ?
C13' C15' C18' 84(2) 16_556 16_556 ?
C14' C15' N2' 113.0(9) . 10_544 ?
C14' C15' N2' 147.6(12) 16_556 10_544 ?
C14' C15' N2' 67.8(9) 10_544 10_544 ?
C14' C15' N3' 152.3(15) 16_556 . ?
C14' C15' N3' 79.4(9) 10_544 . ?
C14' C15' C13' 100(3) 10_544 16_556 ?
C14' C15' C14' 92.9(10) 16_556 . ?
C14' C15' C14' 95(2) 10_544 . ?
C14' C15' C14' 91.81(15) 10_544 16_556 ?
C14' C15' C15' 29.0(10) 16_556 7_546 ?
C14' C15' C15' 68.9(19) 10_544 10_544 ?
C14' C15' C15' 92.4(9) 16_556 10_544 ?
C14' C15' C15' 63.1(10) 10_544 7_546 ?
C14' C15' C15' 25.9(6) . 10_544 ?
C14' C15' C16' 28.0(10) 16_556 . ?
C14' C15' C16' 95.8(11) 10_544 . ?
C14' C15' C16' 36(2) 10_544 7_546 ?
C14' C15' C17' 141.5(6) 16_556 7_546 ?
C14' C15' C17' 49.7(6) 10_544 7_546 ?
C14' C15' C17' 89.1 . 7_546 ?
C14' C15' C18' 161.7(8) 16_556 16_556 ?
C14' C15' C18' 105.2(4) 10_544 16_556 ?
C15' C15' N2' 126.8(10) 7_546 10_544 ?
C15' C15' N3' 136.9(8) 7_546 . ?
C15' C15' C14' 90.8 7_546 . ?
C15' C15' C15' 78.3(5) 7_546 10_544 ?
C15' C15' C16' 45.2(7) 7_546 . ?
C15' C15' C17' 112.6(9) 7_546 7_546 ?
C15' C15' C17' 73.6(4) 10_544 7_546 ?
C16' C15' N2' 125.6(9) . 10_544 ?
C16' C15' N2' 58.7(14) 7_546 10_544 ?
C16' C15' N3' 67.5(14) 7_546 . ?
C16' C15' C14' 131.1(6) 7_546 . ?
C16' C15' C14' 120.0 . . ?
C16' C15' C14' 89.8(18) 7_546 16_556 ?
C16' C15' C15' 69.7(14) 7_546 7_546 ?
C16' C15' C15' 119.70(7) . 10_544 ?
C16' C15' C15' 105.2(9) 7_546 10_544 ?
C16' C15' C16' 77.4(16) 7_546 . ?
C16' C15' C17' 61.2(13) 7_546 7_546 ?
C16' C15' C17' 138.5(4) . 7_546 ?
C16' C15' C18' 99.8(16) 7_546 16_556 ?
C18' C15' N2' 41.8(6) 16_556 10_544 ?
C18' C15' N3' 32.3(6) 16_556 . ?
C18' C15' C14' 92.4(17) 16_556 . ?
C18' C15' C15' 100.0(18) 16_556 10_544 ?
C18' C15' C15' 168.2(11) 16_556 7_546 ?
C18' C15' C16' 139.7(15) 16_556 . ?
C18' C15' C17' 56.2(10) 16_556 7_546 ?
N2' C16' N3' 12.6(4) 16_556 7_546 ?
N2' C16' C12' 84.2(13) 16_556 10_544 ?
N2' C16' C14' 124.9(11) 16_556 10_544 ?
N2' C16' C15' 139.5(7) 16_556 . ?
N2' C16' C16' 126.8(11) 16_556 7_546 ?
N2' C16' C17' 33.7(7) 16_556 . ?
N2' C16' C18' 33.2(3) 16_556 10_544 ?
N3' C16' C12' 78.2(12) 7_546 10_544 ?
N3' C16' C14' 113.8(12) 7_546 10_544 ?
N3' C16' C15' 131.6(7) 7_546 . ?
N3' C16' C16' 114.2(11) 7_546 7_546 ?
N3' C16' C17' 42.0(8) 7_546 . ?
N3' C16' C18' 22.7(6) 7_546 10_544 ?
C13' C16' N2' 166.8(10) 16_556 16_556 ?
C13' C16' N2' 77.5(12) 10_544 16_556 ?
C13' C16' N3' 65.1(12) 10_544 7_546 ?
C13' C16' N3' 154.2(11) 16_556 7_546 ?
C13' C16' C12' 52.2(10) 10_544 10_544 ?
C13' C16' C12' 89.9(15) 16_556 10_544 ?
C13' C16' C13' 89.5(14) 10_544 16_556 ?
C13' C16' C14' 43.6(4) 16_556 10_544 ?
C13' C16' C14' 59.7(11) 10_544 10_544 ?
C13' C16' C15' 44.5(15) 10_544 7_546 ?
C13' C16' C15' 83.7(11) 10_544 . ?
C13' C16' C15' 34.0(10) 16_556 . ?
C13' C16' C16' 40.0(9) 16_556 7_546 ?
C13' C16' C16' 50.0(11) 10_544 7_546 ?
C13' C16' C17' 151.2(9) 16_556 . ?
C13' C16' C17' 100.9(13) 10_544 . ?
C13' C16' C18' 52.2(11) 10_544 10_544 ?
C13' C16' C18' 134.5(10) 16_556 10_544 ?
C14' C16' N2' 82(2) 16_556 16_556 ?
C14' C16' N3' 79(2) 16_556 7_546 ?
C14' C16' C12' 132.8(6) 16_556 10_544 ?
C14' C16' C12' 94.1(11) 10_544 10_544 ?
C14' C16' C13' 94(3) 16_556 16_556 ?
C14' C16' C13' 80.7(8) 16_556 10_544 ?
C14' C16' C14' 60(2) 16_556 10_544 ?
C14' C16' C15' 60(2) 16_556 . ?
C14' C16' C15' 36.2(8) 16_556 7_546 ?
C14' C16' C16' 81.8(17) 16_556 7_546 ?
C14' C16' C17' 62(2) 16_556 . ?
C14' C16' C18' 91.7(10) 10_544 10_544 ?
C14' C16' C18' 61(2) 16_556 10_544 ?
C15' C16' N2' 76.5(15) 7_546 16_556 ?
C15' C16' N3' 66.8(13) 7_546 7_546 ?
C15' C16' C12' 111.8(12) . 10_544 ?
C15' C16' C12' 96.6(13) 7_546 10_544 ?
C15' C16' C13' 92.5(17) 7_546 16_556 ?
C15' C16' C14' 24.0(5) . 10_544 ?
C15' C16' C14' 48.8(17) 7_546 10_544 ?
C15' C16' C15' 65.1(13) 7_546 . ?
C15' C16' C16' 61.1(11) 7_546 7_546 ?
C15' C16' C16' 41.5(5) . 7_546 ?
C15' C16' C17' 77.3(13) 7_546 . ?
C15' C16' C17' 120.0 . . ?
C15' C16' C18' 44.0(17) 7_546 10_544 ?
C15' C16' C18' 108.9(7) . 10_544 ?
C16' C16' C12' 71.3(11) 7_546 10_544 ?
C16' C16' C14' 24.0(8) 7_546 10_544 ?
C16' C16' C18' 96.4(12) 7_546 10_544 ?
C17' C16' C12' 117.7(13) . 10_544 ?
C17' C16' C14' 120.8(8) . 10_544 ?
C17' C16' C16' 138.3(5) . 7_546 ?
C17' C16' C18' 48.7(7) . 10_544 ?
C18' C16' C12' 84.3(12) 10_544 10_544 ?
S1' C17' N3' 54.8(7) 7_546 16_556 ?
S1' C17' C13' 112.9(10) 7_546 10_544 ?
S1' C17' C15' 94.3(8) 7_546 16_556 ?
S1' C17' C15' 107.1(10) 7_546 7_546 ?
S1' C17' C17' 48.9(8) 7_546 10_544 ?
S1' C17' H17' 68.4 7_546 . ?
N2' C17' S1' 90.5(16) 16_556 7_546 ?
N2' C17' N3' 14.3(5) 16_556 7_546 ?
N2' C17' N3' 124.4(12) 16_556 16_556 ?
N2' C17' C13' 46.7(16) 16_556 10_544 ?
N2' C17' C14' 80.9(16) 16_556 16_556 ?
N2' C17' C15' 118.3(15) 16_556 16_556 ?
N2' C17' C15' 68.3(14) 16_556 7_546 ?
N2' C17' C16' 65.1(18) 16_556 . ?
N2' C17' C17' 94.6(12) 16_556 10_544 ?
N2' C17' H17' 69.4 16_556 . ?
N2' C17' C18' 46.4(8) 16_556 10_544 ?
N2' C17' C18' 140.6(11) 16_556 . ?
N3' C17' S1' 83.0(14) 7_546 7_546 ?
N3' C17' N3' 110.3(11) 7_546 16_556 ?
N3' C17' C13' 41.9(14) 7_546 10_544 ?
N3' C17' C14' 76.6(14) 7_546 16_556 ?
N3' C17' C15' 106.6(12) 7_546 16_556 ?
N3' C17' C15' 59.6(11) 7_546 7_546 ?
N3' C17' C16' 67.3(16) 7_546 . ?
N3' C17' C17' 80.5(11) 7_546 10_544 ?
N3' C17' H17' 77.9 7_546 . ?
N3' C17' H17' 119.9 16_556 . ?
N3' C17' C18' 32.1(8) 7_546 10_544 ?
N3' C17' C18' 126.6(10) 7_546 . ?
C13' C17' N3' 103.8(8) 10_544 16_556 ?
C13' C17' H17' 115.6 10_544 . ?
C14' C17' S1' 128.8(10) 16_556 7_546 ?
C14' C17' N3' 89.5(11) 16_556 16_556 ?
C14' C17' C13' 34.8(6) 16_556 10_544 ?
C14' C17' C15' 23.8(6) 16_556 7_546 ?
C14' C17' C15' 49.9(8) 16_556 16_556 ?
C14' C17' C16' 28.1(9) 16_556 . ?
C14' C17' C17' 81.3(6) 16_556 10_544 ?
C14' C17' H17' 146.5 16_556 . ?
C14' C17' C18' 73.7(3) 16_556 10_544 ?
C14' C17' C18' 92.8(10) 16_556 . ?
C15' C17' N3' 41.8(5) 16_556 16_556 ?
C15' C17' N3' 81.4(5) 7_546 16_556 ?
C15' C17' C13' 75.7(4) 16_556 10_544 ?
C15' C17' C13' 24.3(6) 7_546 10_544 ?
C15' C17' C15' 51.6(7) 7_546 16_556 ?
C15' C17' C17' 63.8(7) 7_546 10_544 ?
C15' C17' C17' 49.9(6) 16_556 10_544 ?
C15' C17' H17' 137.4 7_546 . ?
C15' C17' H17' 161.7 16_556 . ?
C16' C17' S1' 144.7(7) . 7_546 ?
C16' C17' N3' 117.5(7) . 16_556 ?
C16' C17' C13' 31.8(6) . 10_544 ?
C16' C17' C15' 77.4(7) . 16_556 ?
C16' C17' C15' 41.6(5) . 7_546 ?
C16' C17' C17' 105.3(4) . 10_544 ?
C16' C17' H17' 120.0 . . ?
C17' C17' N3' 29.9(6) 10_544 16_556 ?
C17' C17' C13' 80.9(7) 10_544 10_544 ?
C17' C17' H17' 115.4 10_544 . ?
C18' C17' S1' 64.7(8) 10_544 7_546 ?
C18' C17' S1' 63.4(8) . 7_546 ?
C18' C17' N3' 16.3(3) . 16_556 ?
C18' C17' N3' 78.2(12) 10_544 16_556 ?
C18' C17' C13' 114.6(6) . 10_544 ?
C18' C17' C13' 48.3(4) 10_544 10_544 ?
C18' C17' C15' 42.9(7) . 16_556 ?
C18' C17' C15' 90.7 . 7_546 ?
C18' C17' C15' 81.6(9) 10_544 16_556 ?
C18' C17' C15' 50.2(8) 10_544 7_546 ?
C18' C17' C16' 120.0 . . ?
C18' C17' C16' 80.1(7) 10_544 . ?
C18' C17' C17' 46.1(8) . 10_544 ?
C18' C17' C17' 48.4(9) 10_544 10_544 ?
C18' C17' H17' 95.4 10_544 . ?
C18' C17' H17' 120.0 . . ?
C18' C17' C18' 94.5(13) 10_544 . ?
S1' C18' C14' 104.4(9) 7_546 7_546 ?
S1' C18' C14' 89.0(8) 7_546 16_556 ?
S1' C18' C16' 111.2(10) 7_546 10_544 ?
S1' C18' C18' 47.1(8) 7_546 10_544 ?
S1' C18' H18' 72.0 7_546 . ?
N2' C18' S1' 79.8(12) 7_546 7_546 ?
N2' C18' C13' 72.4(15) 7_546 . ?
N2' C18' C14' 106.3(10) 7_546 16_556 ?
N2' C18' C14' 59.7(10) 7_546 7_546 ?
N2' C18' C15' 80.8(13) 7_546 16_556 ?
N2' C18' C16' 45.4(16) 7_546 10_544 ?
N2' C18' C17' 120.5(9) 7_546 . ?
N2' C18' C17' 35.1(8) 7_546 10_544 ?
N2' C18' C18' 78.8(10) 7_546 10_544 ?
N2' C18' H18' 78.2 7_546 . ?
N3' C18' S1' 87.9(16) 16_556 7_546 ?
N3' C18' N2' 10.9(5) 16_556 7_546 ?
N3' C18' C13' 67.7(19) 16_556 . ?
N3' C18' C14' 114.1(15) 16_556 16_556 ?
N3' C18' C14' 63.8(15) 16_556 7_546 ?
N3' C18' C15' 82.3(17) 16_556 16_556 ?
N3' C18' C16' 46.1(18) 16_556 10_544 ?
N3' C18' C17' 131.4(11) 16_556 . ?
N3' C18' C17' 46.0(7) 16_556 10_544 ?
N3' C18' C18' 89.7(11) 16_556 10_544 ?
N3' C18' H18' 73.6 16_556 . ?
C13' C18' S1' 145.6(6) . 7_546 ?
C13' C18' C14' 80.0(7) . 16_556 ?
C13' C18' C14' 43.7(5) . 7_546 ?
C13' C18' C16' 34.5(5) . 10_544 ?
C13' C18' C18' 106.5(4) . 10_544 ?
C13' C18' H18' 120.0 . . ?
C14' C18' C14' 53.5(6) 7_546 16_556 ?
C14' C18' C16' 21.6(7) 7_546 10_544 ?
C14' C18' C18' 63.2(7) 7_546 10_544 ?
C14' C18' C18' 46.5(7) 16_556 10_544 ?
C14' C18' H18' 137.4 7_546 . ?
C14' C18' H18' 159.5 16_556 . ?
C15' C18' S1' 122.7(10) 16_556 7_546 ?
C15' C18' C13' 33.8(10) 16_556 . ?
C15' C18' C14' 24.0(5) 16_556 7_546 ?
C15' C18' C14' 46.9(8) 16_556 16_556 ?
C15' C18' C16' 36.2(4) 16_556 10_544 ?
C15' C18' C17' 87.2(10) 16_556 . ?
C15' C18' C17' 73.6(4) 16_556 10_544 ?
C15' C18' C18' 76.4(7) 16_556 10_544 ?
C15' C18' H18' 151.6 16_556 . ?
C16' C18' C14' 74.9(5) 10_544 16_556 ?
C16' C18' C18' 79.3(8) 10_544 10_544 ?
C16' C18' H18' 118.3 10_544 . ?
C17' C18' S1' 60.0(8) 10_544 7_546 ?
C17' C18' S1' 59.0(8) . 7_546 ?
C17' C18' C13' 120.0 . . ?
C17' C18' C13' 85.7(7) 10_544 . ?
C17' C18' C14' 40.3(7) . 16_556 ?
C17' C18' C14' 89.3 . 7_546 ?
C17' C18' C14' 77.0(9) 10_544 16_556 ?
C17' C18' C14' 49.9(7) 10_544 7_546 ?
C17' C18' C16' 110.5(7) . 10_544 ?
C17' C18' C16' 51.2(7) 10_544 10_544 ?
C17' C18' C17' 85.5(13) 10_544 . ?
C17' C18' C18' 43.7(8) 10_544 10_544 ?
C17' C18' C18' 41.8(8) . 10_544 ?
C17' C18' H18' 98.8 10_544 . ?
C17' C18' H18' 120.0 . . ?
C18' C18' H18' 117.5 10_544 . ?

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
Zn1 O2 C1 O1 11.5(7) 10_654 . . . ?
Zn1 O2 C1 C2 -169.3(3) 10_654 . . . ?
Zn1 N4 C8' C9' -179.7(12) . . . . ?
Zn1 N4 C8 C9 -179.9(12) . . . . ?
Zn1 O1 C1 O2 -5.5(8) . . . . ?
Zn1 O1 C1 C2 175.3(3) . . . . ?
N4 C8 C9 C10 0(2) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C2 C7 C6 C5 0.5(9) . . . . ?
C3 C2 C1 O2 178.0(5) . . . . ?
C3 C2 C1 O1 -2.7(7) . . . . ?
C3 C2 C7 C6 -0.5(8) . . . . ?
C1 C2 C3 C4 177.8(5) . . . . ?
C1 C2 C7 C6 -178.0(5) . . . . ?
C7 C2 C3 C4 0.3(9) . . . . ?
C7 C2 C1 O2 -4.6(7) . . . . ?
C7 C2 C1 O1 174.7(5) . . . . ?
C7 C6 C5 N1 174.8(5) . . . . ?
C7 C6 C5 C4 -0.2(10) . . . . ?
N1 C5 C4 C3 -174.9(6) . . . . ?
C6 C5 C4 C3 0.0(10) . . . . ?
C5 N1 C5 C6 154.9(7) 5_655 . . . ?
C5 N1 C5 C4 -30.2(5) 5_655 . . . ?
C9' C10 C11 C11 -150(7) . . . 7_546 ?
C9' C10 C11 C11 37(9) 7_546 . . 7_546 ?
C9' C10 C11 C12 167(2) . . . . ?
C9' C10 C11 C12 128(2) 7_546 . . 7_546 ?
C9' C10 C11 C12 -59(3) . . . 7_546 ?
C9' C10 C11 C12 -6(4) 7_546 . . . ?
C8' N4 C8' C9' 0.3(12) 7_546 . . . ?
C8' C9' C10 C9' 0.3(11) . . . 7_546 ?
C8' C9' C10 C11 173(2) . . . 7_546 ?
C8' C9' C10 C11 -173.9(19) . . . . ?
C8 N4 C8 C9 0.1(12) 7_546 . . . ?
C8 C9 C10 C9 0.1(12) . . . 7_546 ?
C8 C9 C10 C11' -169(2) . . . 7_546 ?
C8 C9 C10 C11' 169(2) . . . . ?
C9 C10 C11' C11' -101(15) 7_546 . . 7_546 ?
C9 C10 C11' C11' 90(17) . . . 7_546 ?
C9 C10 C11' C12' 55(6) . . . . ?
C9 C10 C11' C12' -136(5) 7_546 . . . ?
C9 C10 C11' C12' -163(6) . . . 7_546 ?
C9 C10 C11' C12' 6(8) 7_546 . . 7_546 ?
C10 C9' C8' N4 -1(2) . . . . ?
C10 C11 C12 C11 51(4) . . . 7_546 ?
C10 C11 C12 N2 -150.3(17) . . . 7_546 ?
C10 C11 C12 C12 152(4) . . . 7_546 ?
C10 C11 C12 C13 168.7(16) . . . . ?
C10 C11 C12 C16 -169(2) . . . 10_544 ?
C10 C11 C12 C16 140(2) . . . 16_556 ?
C10 C11' C12' C11' 45(10) . . . 7_546 ?
C10 C11' C12' C12' 158(8) . . . 7_546 ?
C10 C11' C12' C13' 174(3) . . . . ?
C10 C11' C12' C16' -170(5) . . . 16_556 ?
C10 C11' C12' C16' 144(4) . . . 10_544 ?
C11 C10 C11 C12 91(9) 7_546 . . 7_546 ?
C11 C10 C11 C12 -43(6) 7_546 . . . ?
C11 C11 C12 N2 159(5) 7_546 . . 7_546 ?
C11 C11 C12 C12 101(7) 7_546 . . 7_546 ?
C11 C11 C12 C13 118(6) 7_546 . . . ?
C11 C11 C12 C16 90(6) 7_546 . . 16_556 ?
C11 C11 C12 C16 140(6) 7_546 . . 10_544 ?
C11 C12 C13 N2 133(2) . . . 7_546 ?
C11 C12 C13 N2 162(2) 7_546 . . 7_546 ?
C11 C12 C13 N3 90(2) . . . 16_556 ?
C11 C12 C13 N3 119(2) 7_546 . . 16_556 ?
C11 C12 C13 C13 -8.3(18) . . . 7_546 ?
C11 C12 C13 C13 20.6(17) 7_546 . . 7_546 ?
C11 C12 C13 C14 -22.1(18) . . . . ?
C11 C12 C13 C14 6.7(19) 7_546 . . . ?
C11 C12 C13 C14 28(3) . . . 7_546 ?
C11 C12 C13 C14 57(3) 7_546 . . 7_546 ?
C11 C12 C13 C15 9.0(18) 7_546 . . 10_544 ?
C11 C12 C13 C15 58(3) 7_546 . . 16_556 ?
C11 C12 C13 C15 -19.8(18) . . . 10_544 ?
C11 C12 C13 C15 29(3) . . . 16_556 ?
C11 C12 C13 C16 69.9(18) 7_546 . . 10_544 ?
C11 C12 C13 C16 -19.1(19) 7_546 . . 16_556 ?
C11 C12 C13 C16 -47.9(18) . . . 16_556 ?
C11 C12 C13 C16 41.1(18) . . . 10_544 ?
C11 C12 C13 C17 108.3(19) 7_546 . . 10_544 ?
C11 C12 C13 C17 80(2) . . . 10_544 ?
C11 C12 C13 C18 -173.3(19) 7_546 . . . ?
C11 C12 C13 C18 157.9(18) . . . . ?
S1 S1 N2 N3 -1.5(7) 10_544 . . 10_544 ?
S1 S1 N2 C12 -147(2) 10_544 . . 7_546 ?
S1 S1 N2 C13 104.6(10) 10_544 . . 7_546 ?
S1 S1 N2 C14 69.2(3) 10_544 . . . ?
S1 S1 N2 C15 71.4(4) 10_544 . . 10_544 ?
S1 S1 N2 C16 39.2(6) 10_544 . . 16_556 ?
S1 S1 N2 C17 7.7(5) 10_544 . . 16_556 ?
S1 S1 N2 C18 145(2) 10_544 . . 7_546 ?
S1 S1 N3 N2 -1.6(7) 10_544 . . 10_544 ?
S1 S1 N3 C13 -44.9(8) 10_544 . . 16_556 ?
S1 S1 N3 C14 -76.6(6) 10_544 . . 10_544 ?
S1 S1 N3 C15 -73.4(2) 10_544 . . . ?
S1 S1 N3 C16 -113.6(12) 10_544 . . 7_546 ?
S1 S1 N3 C17 -151(2) 10_544 . . 7_546 ?
S1 S1 N3 C18 -10.0(5) 10_544 . . 16_556 ?
S1 N2 C14 N3 -44.7(5) 10_544 . . 10_544 ?
S1 N2 C14 N3 -94.9(6) . . . 10_544 ?
S1 N2 C14 C13 -169.0(11) 10_544 . . 7_546 ?
S1 N2 C14 C13 -129.8(2) 10_544 . . . ?
S1 N2 C14 C13 180.00(2) . . . . ?
S1 N2 C14 C13 140.8(10) . . . 7_546 ?
S1 N2 C14 C14 129.5(15) . . . 7_546 ?
S1 N2 C14 C14 179.8(15) 10_544 . . 7_546 ?
S1 N2 C14 C14 53.3(6) 10_544 . . 10_544 ?
S1 N2 C14 C14 3.0(6) . . . 10_544 ?
S1 N2 C14 C15 50.2(2) 10_544 . . . ?
S1 N2 C14 C15 0.00(2) . . . . ?
S1 N2 C14 C15 -179(2) 10_544 . . 16_556 ?
S1 N2 C14 C15 36(9) . . . 10_544 ?
S1 N2 C14 C15 87(9) 10_544 . . 10_544 ?
S1 N2 C14 C15 130(2) . . . 16_556 ?
S1 N2 C14 C16 -89.2(12) 10_544 . . 16_556 ?
S1 N2 C14 C16 -175.1(9) 10_544 . . 10_544 ?
S1 N2 C14 C16 -139.4(13) . . . 16_556 ?
S1 N2 C14 C16 134.6(9) . . . 10_544 ?
S1 N2 C14 C17 -76.3(8) . . . 16_556 ?
S1 N2 C14 C17 -26.1(8) 10_544 . . 16_556 ?
S1 N3 C15 N2 51.0(5) 10_544 . . 10_544 ?
S1 N3 C15 N2 105.4(7) . . . 10_544 ?
S1 N3 C15 C13 146.3(9) . . . 16_556 ?
S1 N3 C15 C13 -135.3(9) . . . 10_544 ?
S1 N3 C15 C13 170.4(9) 10_544 . . 10_544 ?
S1 N3 C15 C13 92.0(9) 10_544 . . 16_556 ?
S1 N3 C15 C14 -177(14) 10_544 . . 10_544 ?
S1 N3 C15 C14 0.00(2) . . . . ?
S1 N3 C15 C14 -133.6(18) . . . 16_556 ?
S1 N3 C15 C14 -123(14) . . . 10_544 ?
S1 N3 C15 C14 172.0(19) 10_544 . . 16_556 ?
S1 N3 C15 C14 -54.3(3) 10_544 . . . ?
S1 N3 C15 C15 -125.5(17) . . . 7_546 ?
S1 N3 C15 C15 -2.3(5) . . . 10_544 ?
S1 N3 C15 C15 -179.9(17) 10_544 . . 7_546 ?
S1 N3 C15 C15 -56.6(5) 10_544 . . 10_544 ?
S1 N3 C15 C16 -135.1(10) . . . 7_546 ?
S1 N3 C15 C16 180.00(2) . . . . ?
S1 N3 C15 C16 125.7(3) 10_544 . . . ?
S1 N3 C15 C16 170.6(10) 10_544 . . 7_546 ?
S1 N3 C15 C18 25.3(8) 10_544 . . 16_556 ?
S1 N3 C15 C18 79.6(9) . . . 16_556 ?
S1 C17 C18 S1 58.3(7) 7_546 . . 16_556 ?
S1 C17 C18 S1 -58.3(7) 16_556 . . 7_546 ?
S1 C17 C18 N2 41.3(15) 16_556 . . 7_546 ?
S1 C17 C18 N2 99.6(19) 7_546 . . 7_546 ?
S1 C17 C18 N3 86.9(10) 7_546 . . 16_556 ?
S1 C17 C18 N3 28.6(5) 16_556 . . 16_556 ?
S1 C17 C18 C13 90.0(3) 16_556 . . . ?
S1 C17 C18 C13 148.3(9) 7_546 . . . ?
S1 C17 C18 C14 133.4(13) 7_546 . . 7_546 ?
S1 C17 C18 C14 75.1(7) 16_556 . . 7_546 ?
S1 C17 C18 C15 134.6(9) 7_546 . . 16_556 ?
S1 C17 C18 C15 76.3(4) 16_556 . . 16_556 ?
S1 C17 C18 C16 119.3(11) 7_546 . . 10_544 ?
S1 C17 C18 C16 61.0(6) 16_556 . . 10_544 ?
S1 C17 C18 C17 24.7(4) 16_556 . . 10_544 ?
S1 C17 C18 C17 83.0(9) 7_546 . . 10_544 ?
N2 S1 N2 S1 -46.1(3) 10_544 . . 10_544 ?
N2 S1 N2 N3 -47.6(8) 10_544 . . 10_544 ?
N2 S1 N2 C12 166(2) 10_544 . . 7_546 ?
N2 S1 N2 C13 58.5(10) 10_544 . . 7_546 ?
N2 S1 N2 C14 23.1(3) 10_544 . . . ?
N2 S1 N2 C15 25.3(4) 10_544 . . 10_544 ?
N2 S1 N2 C16 -6.8(7) 10_544 . . 16_556 ?
N2 S1 N2 C17 -38.3(6) 10_544 . . 16_556 ?
N2 S1 N2 C18 98.6(19) 10_544 . . 7_546 ?
N2 S1 N3 S1 1.6(7) 10_544 . . 10_544 ?
N2 S1 N3 S1 73.4(2) . . . 10_544 ?
N2 S1 N3 N2 71.8(8) . . . 10_544 ?
N2 S1 N3 C13 -43.3(8) 10_544 . . 16_556 ?
N2 S1 N3 C13 28.5(8) . . . 16_556 ?
N2 S1 N3 C14 -75.0(9) 10_544 . . 10_544 ?
N2 S1 N3 C14 -3.2(6) . . . 10_544 ?
N2 S1 N3 C15 -71.8(8) 10_544 . . . ?
N2 S1 N3 C15 -0.001(18) . . . . ?
N2 S1 N3 C16 -112.1(15) 10_544 . . 7_546 ?
N2 S1 N3 C16 -40.2(12) . . . 7_546 ?
N2 S1 N3 C17 -150(2) 10_544 . . 7_546 ?
N2 S1 N3 C17 -78(2) . . . 7_546 ?
N2 S1 N3 C18 63.4(5) . . . 16_556 ?
N2 S1 N3 C18 -8.4(7) 10_544 . . 16_556 ?
N2 N3 C15 C13 41.0(9) 10_544 . . 16_556 ?
N2 N3 C15 C13 119.3(10) 10_544 . . 10_544 ?
N2 N3 C15 C14 121(2) 10_544 . . 16_556 ?
N2 N3 C15 C14 -105.4(7) 10_544 . . . ?
N2 N3 C15 C14 132(14) 10_544 . . 10_544 ?
N2 N3 C15 C15 129.1(17) 10_544 . . 7_546 ?
N2 N3 C15 C15 -107.6(9) 10_544 . . 10_544 ?
N2 N3 C15 C16 74.6(7) 10_544 . . . ?
N2 N3 C15 C16 119.6(10) 10_544 . . 7_546 ?
N2 N3 C15 C18 -25.7(7) 10_544 . . 16_556 ?
N2 C12 C13 N3 -43.0(6) 7_546 . . 16_556 ?
N2 C12 C13 C13 -141.4(11) 7_546 . . 7_546 ?
N2 C12 C13 C14 -105(2) 7_546 . . 7_546 ?
N2 C12 C13 C14 -155.2(8) 7_546 . . . ?
N2 C12 C13 C15 -152.9(12) 7_546 . . 10_544 ?
N2 C12 C13 C15 -104(3) 7_546 . . 16_556 ?
N2 C12 C13 C16 179.0(8) 7_546 . . 16_556 ?
N2 C12 C13 C16 -92.0(8) 7_546 . . 10_544 ?
N2 C12 C13 C17 -53.6(5) 7_546 . . 10_544 ?
N2 C12 C13 C18 24.8(8) 7_546 . . . ?
N2 C13 C14 N2 -143.3(11) 7_546 . . . ?
N2 C13 C14 N3 170.9(13) 7_546 . . 10_544 ?
N2 C13 C14 C13 -116.8(17) 7_546 . . 7_546 ?
N2 C13 C14 C14 33.5(10) 7_546 . . 10_544 ?
N2 C13 C14 C14 -9.5(7) 7_546 . . 7_546 ?
N2 C13 C14 C15 36.7(11) 7_546 . . . ?
N2 C13 C14 C15 -1.5(12) 7_546 . . 16_556 ?
N2 C13 C14 C15 -31(21) 7_546 . . 10_544 ?
N2 C13 C14 C16 -67.0(12) 7_546 . . 10_544 ?
N2 C13 C14 C16 170.5(16) 7_546 . . 16_556 ?
N2 C13 C14 C17 139.1(15) 7_546 . . 16_556 ?
N2 C13 C18 S1 -55.2(12) 7_546 . . 16_556 ?
N2 C13 C18 S1 -62.2(19) 7_546 . . 7_546 ?
N2 C13 C18 N3 -33.8(11) 7_546 . . 16_556 ?
N2 C13 C18 C14 -100.6(19) 7_546 . . 7_546 ?
N2 C13 C18 C15 -103.9(13) 7_546 . . 16_556 ?
N2 C13 C18 C16 -53.9(12) 7_546 . . 10_544 ?
N2 C13 C18 C17 -51.3(11) 7_546 . . 10_544 ?
N2 C13 C18 C17 -129.2(13) 7_546 . . . ?
N2 C14 C15 N2 -45.9(5) . . . 10_544 ?
N2 C14 C15 N3 0.00(3) . . . . ?
N2 C14 C15 C13 -96.7(19) . . . 16_556 ?
N2 C14 C15 C13 130.5(8) . . . 10_544 ?
N2 C14 C15 C14 89(5) . . . 10_544 ?
N2 C14 C15 C14 154.8 . . . 16_556 ?
N2 C14 C15 C15 45(3) . . . 10_544 ?
N2 C14 C15 C15 151.2(11) . . . 7_546 ?
N2 C14 C15 C16 58(2) . . . 7_546 ?
N2 C14 C15 C16 180.0 . . . . ?
N2 C14 C15 C18 -61.6(5) . . . 16_556 ?
N2 C15 C16 N2 147.1(8) 10_544 . . 16_556 ?
N2 C15 C16 N3 -177.5(14) 10_544 . . 7_546 ?
N2 C15 C16 C12 28.2(6) 10_544 . . 16_556 ?
N2 C15 C16 C12 77.3(8) 10_544 . . 10_544 ?
N2 C15 C16 C13 120.3(13) 10_544 . . 10_544 ?
N2 C15 C16 C13 4.5(8) 10_544 . . 16_556 ?
N2 C15 C16 C14 176.4(15) 10_544 . . 16_556 ?
N2 C15 C16 C14 99(13) 10_544 . . 10_544 ?
N2 C15 C16 C15 175.0(15) 10_544 . . 7_546 ?
N2 C15 C16 C16 75.0(8) 10_544 . . 7_546 ?
N2 C15 C16 C17 -138.4(4) 10_544 . . . ?
N2 C16 C17 S1 21.2(4) 16_556 . . 16_556 ?
N2 C16 C17 S1 37.8(14) 16_556 . . 7_546 ?
N2 C16 C17 N3 -25.2(11) 16_556 . . 7_546 ?
N2 C16 C17 C13 15.5(8) 16_556 . . 10_544 ?
N2 C16 C17 C14 66.1(8) 16_556 . . 16_556 ?
N2 C16 C17 C15 63.8(13) 16_556 . . 7_546 ?
N2 C16 C17 C18 17.9(4) 16_556 . . 10_544 ?
N2 C16 C17 C18 95.0(6) 16_556 . . . ?
N2 C17 C18 S1 -28.1(5) 16_556 . . 16_556 ?
N2 C17 C18 S1 -86.4(10) 16_556 . . 7_546 ?
N2 C17 C18 N2 13.2(13) 16_556 . . 7_546 ?
N2 C17 C18 N3 0.5(6) 16_556 . . 16_556 ?
N2 C17 C18 C13 61.9(5) 16_556 . . . ?
N2 C17 C18 C14 47.0(6) 16_556 . . 7_546 ?
N2 C17 C18 C15 48.2(5) 16_556 . . 16_556 ?
N2 C17 C18 C16 32.9(6) 16_556 . . 10_544 ?
N2 C17 C18 C17 -3.4(5) 16_556 . . 10_544 ?
N3 S1 N2 S1 -69.2(3) . . . 10_544 ?
N3 S1 N2 S1 1.5(7) 10_544 . . 10_544 ?
N3 S1 N2 N3 -70.7(7) . . . 10_544 ?
N3 S1 N2 C12 143(2) . . . 7_546 ?
N3 S1 N2 C12 -146(3) 10_544 . . 7_546 ?
N3 S1 N2 C13 106.0(13) 10_544 . . 7_546 ?
N3 S1 N2 C13 35.4(11) . . . 7_546 ?
N3 S1 N2 C14 0.001(18) . . . . ?
N3 S1 N2 C14 70.7(7) 10_544 . . . ?
N3 S1 N2 C15 2.2(4) . . . 10_544 ?
N3 S1 N2 C15 72.9(8) 10_544 . . 10_544 ?
N3 S1 N2 C16 40.7(7) 10_544 . . 16_556 ?
N3 S1 N2 C16 -30.0(6) . . . 16_556 ?
N3 S1 N2 C17 -61.5(6) . . . 16_556 ?
N3 S1 N2 C17 9.2(7) 10_544 . . 16_556 ?
N3 S1 N2 C18 146(2) 10_544 . . 7_546 ?
N3 S1 N2 C18 75(2) . . . 7_546 ?
N3 S1 N3 S1 47.8(3) 10_544 . . 10_544 ?
N3 S1 N3 N2 46.2(9) 10_544 . . 10_544 ?
N3 S1 N3 C13 2.9(9) 10_544 . . 16_556 ?
N3 S1 N3 C14 -28.7(6) 10_544 . . 10_544 ?
N3 S1 N3 C15 -25.6(3) 10_544 . . . ?
N3 S1 N3 C16 -65.8(11) 10_544 . . 7_546 ?
N3 S1 N3 C17 -104(2) 10_544 . . 7_546 ?
N3 S1 N3 C18 37.8(6) 10_544 . . 16_556 ?
N3 N2 C14 C13 -85.1(6) 10_544 . . . ?
N3 N2 C14 C13 -124.3(12) 10_544 . . 7_546 ?
N3 N2 C14 C14 97.9(8) 10_544 . . 10_544 ?
N3 N2 C14 C14 -135.6(17) 10_544 . . 7_546 ?
N3 N2 C14 C15 94.9(6) 10_544 . . . ?
N3 N2 C14 C15 -135(3) 10_544 . . 16_556 ?
N3 N2 C14 C15 131(10) 10_544 . . 10_544 ?
N3 N2 C14 C16 -130.4(12) 10_544 . . 10_544 ?
N3 N2 C14 C16 -44.5(12) 10_544 . . 16_556 ?
N3 N2 C14 C17 18.6(7) 10_544 . . 16_556 ?
N3 C13 C14 N2 -107.2(5) 16_556 . . . ?
N3 C13 C14 N3 -153.0(8) 16_556 . . 10_544 ?
N3 C13 C14 C13 -80.8(10) 16_556 . . 7_546 ?
N3 C13 C14 C14 26.6(11) 16_556 . . 7_546 ?
N3 C13 C14 C14 69.5(7) 16_556 . . 10_544 ?
N3 C13 C14 C15 72.8(5) 16_556 . . . ?
N3 C13 C14 C15 5(21) 16_556 . . 10_544 ?
N3 C13 C14 C15 34.5(8) 16_556 . . 16_556 ?
N3 C13 C14 C16 -30.9(8) 16_556 . . 10_544 ?
N3 C13 C14 C16 -153.4(13) 16_556 . . 16_556 ?
N3 C13 C14 C17 175.2(12) 16_556 . . 16_556 ?
N3 C13 C18 S1 -21.4(4) 16_556 . . 16_556 ?
N3 C13 C18 S1 -28.4(16) 16_556 . . 7_546 ?
N3 C13 C18 N2 33.8(11) 16_556 . . 7_546 ?
N3 C13 C18 C14 -66.8(10) 16_556 . . 7_546 ?
N3 C13 C18 C15 -70.1(6) 16_556 . . 16_556 ?
N3 C13 C18 C16 -20.1(7) 16_556 . . 10_544 ?
N3 C13 C18 C17 -17.5(4) 16_556 . . 10_544 ?
N3 C13 C18 C17 -95.4(6) 16_556 . . . ?
N3 C14 C15 N2 -1.6(5) 10_544 . . 10_544 ?
N3 C14 C15 N3 44.3(4) 10_544 . . . ?
N3 C14 C15 C13 -52.5(18) 10_544 . . 16_556 ?
N3 C14 C15 C13 174.7(9) 10_544 . . 10_544 ?
N3 C14 C15 C14 133(5) 10_544 . . 10_544 ?
N3 C14 C15 C14 -160.9(4) 10_544 . . 16_556 ?
N3 C14 C15 C15 89(3) 10_544 . . 10_544 ?
N3 C14 C15 C15 -164.5(13) 10_544 . . 7_546 ?
N3 C14 C15 C16 102(2) 10_544 . . 7_546 ?
N3 C14 C15 C16 -135.7(4) 10_544 . . . ?
N3 C14 C15 C18 -17.3(6) 10_544 . . 16_556 ?
N3 C15 C16 N2 105.6(5) . . . 16_556 ?
N3 C15 C16 N3 140.9(11) . . . 7_546 ?
N3 C15 C16 C12 35.7(7) . . . 10_544 ?
N3 C15 C16 C12 -13.4(6) . . . 16_556 ?
N3 C15 C16 C13 -37.1(9) . . . 16_556 ?
N3 C15 C16 C13 78.7(11) . . . 10_544 ?
N3 C15 C16 C14 58(12) . . . 10_544 ?
N3 C15 C16 C14 134.8(12) . . . 16_556 ?
N3 C15 C16 C15 133.4(12) . . . 7_546 ?
N3 C15 C16 C16 33.4(9) . . . 7_546 ?
N3 C15 C16 C17 180.0 . . . . ?
N3 C16 C17 S1 63.0(19) 7_546 . . 7_546 ?
N3 C16 C17 S1 46.5(12) 7_546 . . 16_556 ?
N3 C16 C17 N2 25.2(11) 7_546 . . 16_556 ?
N3 C16 C17 C13 40.7(13) 7_546 . . 10_544 ?
N3 C16 C17 C14 91.3(14) 7_546 . . 16_556 ?
N3 C16 C17 C15 89(2) 7_546 . . 7_546 ?
N3 C16 C17 C18 43.1(11) 7_546 . . 10_544 ?
N3 C16 C17 C18 120.2(14) 7_546 . . . ?
N3 C17 C18 S1 -31.0(16) 7_546 . . 16_556 ?
N3 C17 C18 S1 -89(2) 7_546 . . 7_546 ?
N3 C17 C18 N2 10(2) 7_546 . . 7_546 ?
N3 C17 C18 N3 -2.4(15) 7_546 . . 16_556 ?
N3 C17 C18 C13 59.1(17) 7_546 . . . ?
N3 C17 C18 C14 44.1(15) 7_546 . . 7_546 ?
N3 C17 C18 C15 45.3(16) 7_546 . . 16_556 ?
N3 C17 C18 C16 30.0(16) 7_546 . . 10_544 ?
N3 C17 C18 C17 -6.3(17) 7_546 . . 10_544 ?
C12 C11 C12 C11 -101(8) 7_546 . . 7_546 ?
C12 C11 C12 N2 57(3) 7_546 . . 7_546 ?
C12 C11 C12 C13 16(2) 7_546 . . . ?
C12 C11 C12 C16 39.1(16) 7_546 . . 10_544 ?
C12 C11 C12 C16 -11.7(15) 7_546 . . 16_556 ?
C12 N2 C14 N3 95.5(7) 7_546 . . 10_544 ?
C12 N2 C14 C13 -28.8(8) 7_546 . . 7_546 ?
C12 N2 C14 C13 10.4(6) 7_546 . . . ?
C12 N2 C14 C14 -40.1(14) 7_546 . . 7_546 ?
C12 N2 C14 C14 -166.6(8) 7_546 . . 10_544 ?
C12 N2 C14 C15 -133(10) 7_546 . . 10_544 ?
C12 N2 C14 C15 -39(2) 7_546 . . 16_556 ?
C12 N2 C14 C15 -169.6(6) 7_546 . . . ?
C12 N2 C14 C16 51.0(12) 7_546 . . 16_556 ?
C12 N2 C14 C16 -34.9(8) 7_546 . . 10_544 ?
C12 N2 C14 C17 114.1(8) 7_546 . . 16_556 ?
C12 C12 C13 N2 144.1(13) 7_546 . . 7_546 ?
C12 C12 C13 N3 101.1(10) 7_546 . . 16_556 ?
C12 C12 C13 C13 2.8(4) 7_546 . . 7_546 ?
C12 C12 C13 C14 39(2) 7_546 . . 7_546 ?
C12 C12 C13 C14 -11.1(6) 7_546 . . . ?
C12 C12 C13 C15 -8.8(6) 7_546 . . 10_544 ?
C12 C12 C13 C15 40(3) 7_546 . . 16_556 ?
C12 C12 C13 C16 -36.8(7) 7_546 . . 16_556 ?
C12 C12 C13 C16 52.2(6) 7_546 . . 10_544 ?
C12 C12 C13 C17 90.6(10) 7_546 . . 10_544 ?
C12 C12 C13 C18 168.9(6) 7_546 . . . ?
C12 C13 C14 N2 0.00(4) . . . . ?
C12 C13 C14 N3 -45.8(5) . . . 10_544 ?
C12 C13 C14 C13 26.5(8) . . . 7_546 ?
C12 C13 C14 C14 133.8(12) . . . 7_546 ?
C12 C13 C14 C14 176.8(6) . . . 10_544 ?
C12 C13 C14 C15 141.8(10) . . . 16_556 ?
C12 C13 C14 C15 112(21) . . . 10_544 ?
C12 C13 C14 C15 180.0 . . . . ?
C12 C13 C14 C16 76.4(10) . . . 10_544 ?
C12 C13 C14 C16 -46.2(10) . . . 16_556 ?
C12 C13 C14 C17 -77.6(10) . . . 16_556 ?
C12 C13 C18 S1 -113.0(18) . . . 7_546 ?
C12 C13 C18 S1 -106.0(4) . . . 16_556 ?
C12 C13 C18 N2 -50.8(13) . . . 7_546 ?
C12 C13 C18 N3 -84.6(6) . . . 16_556 ?
C12 C13 C18 C14 -151.4(9) . . . 7_546 ?
C12 C13 C18 C15 -154.7(7) . . . 16_556 ?
C12 C13 C18 C16 -104.7(10) . . . 10_544 ?
C12 C13 C18 C17 -102.1(6) . . . 10_544 ?
C12 C13 C18 C17 180.0 . . . . ?
C12 C16 C17 S1 80.5(18) 10_544 . . 7_546 ?
C12 C16 C17 S1 138.7(15) 16_556 . . 16_556 ?
C12 C16 C17 S1 155(2) 16_556 . . 7_546 ?
C12 C16 C17 S1 64.0(7) 10_544 . . 16_556 ?
C12 C16 C17 N2 117.5(16) 16_556 . . 16_556 ?
C12 C16 C17 N2 42.7(6) 10_544 . . 16_556 ?
C12 C16 C17 N3 17.5(10) 10_544 . . 7_546 ?
C12 C16 C17 N3 92.2(18) 16_556 . . 7_546 ?
C12 C16 C17 C13 133(2) 16_556 . . 10_544 ?
C12 C16 C17 C13 58.2(8) 10_544 . . 10_544 ?
C12 C16 C17 C14 -176(2) 16_556 . . 16_556 ?
C12 C16 C17 C14 108.8(10) 10_544 . . 16_556 ?
C12 C16 C17 C15 106.5(15) 10_544 . . 7_546 ?
C12 C16 C17 C15 -179(2) 16_556 . . 7_546 ?
C12 C16 C17 C18 135.4(16) 16_556 . . 10_544 ?
C12 C16 C17 C18 137.7(7) 10_544 . . . ?
C12 C16 C17 C18 60.6(7) 10_544 . . 10_544 ?
C12 C16 C17 C18 -147.5(16) 16_556 . . . ?
C13 N2 C14 N3 124.3(12) 7_546 . . 10_544 ?
C13 N2 C14 C13 39.2(10) 7_546 . . . ?
C13 N2 C14 C14 -137.8(14) 7_546 . . 10_544 ?
C13 N2 C14 C14 -11.3(11) 7_546 . . 7_546 ?
C13 N2 C14 C15 -104(10) 7_546 . . 10_544 ?
C13 N2 C14 C15 -140.8(10) 7_546 . . . ?
C13 N2 C14 C15 -10(3) 7_546 . . 16_556 ?
C13 N2 C14 C16 79.8(16) 7_546 . . 16_556 ?
C13 N2 C14 C16 -6.2(10) 7_546 . . 10_544 ?
C13 N2 C14 C17 142.9(13) 7_546 . . 16_556 ?
C13 N3 C15 N2 -41.0(9) 16_556 . . 10_544 ?
C13 N3 C15 C13 78.4(14) 16_556 . . 10_544 ?
C13 N3 C15 C14 -146.3(9) 16_556 . . . ?
C13 N3 C15 C14 80(2) 16_556 . . 16_556 ?
C13 N3 C15 C14 91(15) 16_556 . . 10_544 ?
C13 N3 C15 C15 -148.6(10) 16_556 . . 10_544 ?
C13 N3 C15 C15 88.1(19) 16_556 . . 7_546 ?
C13 N3 C15 C16 78.6(10) 16_556 . . 7_546 ?
C13 N3 C15 C16 33.7(9) 16_556 . . . ?
C13 N3 C15 C18 -66.7(8) 16_556 . . 16_556 ?
C13 C13 C14 N2 -26.5(8) 7_546 . . . ?
C13 C13 C14 N3 -72.2(8) 7_546 . . 10_544 ?
C13 C13 C14 C14 150.3(11) 7_546 . . 10_544 ?
C13 C13 C14 C14 107.4(18) 7_546 . . 7_546 ?
C13 C13 C14 C15 153.5(8) 7_546 . . . ?
C13 C13 C14 C15 115.3(13) 7_546 . . 16_556 ?
C13 C13 C14 C15 85(21) 7_546 . . 10_544 ?
C13 C13 C14 C16 49.9(13) 7_546 . . 10_544 ?
C13 C13 C14 C16 -72.7(13) 7_546 . . 16_556 ?
C13 C13 C14 C17 -104.1(13) 7_546 . . 16_556 ?
C13 C13 C18 S1 41(2) 7_546 . . 7_546 ?
C13 C13 C18 S1 48.1(11) 7_546 . . 16_556 ?
C13 C13 C18 N2 103(2) 7_546 . . 7_546 ?
C13 C13 C18 N3 69.4(11) 7_546 . . 16_556 ?
C13 C13 C18 C14 2.6(5) 7_546 . . 7_546 ?
C13 C13 C18 C15 -0.7(8) 7_546 . . 16_556 ?
C13 C13 C18 C16 49.3(13) 7_546 . . 10_544 ?
C13 C13 C18 C17 51.9(12) 7_546 . . 10_544 ?
C13 C13 C18 C17 -26.0(9) 7_546 . . . ?
C13 C14 C15 N2 -91.5(18) 7_546 . . 10_544 ?
C13 C14 C15 N2 134.1(5) . . . 10_544 ?
C13 C14 C15 N3 -45.6(18) 7_546 . . . ?
C13 C14 C15 N3 180.0 . . . . ?
C13 C14 C15 C13 -142(3) 7_546 . . 16_556 ?
C13 C14 C15 C13 -49.5(8) . . . 10_544 ?
C13 C14 C15 C13 85(2) 7_546 . . 10_544 ?
C13 C14 C15 C13 83.3(19) . . . 16_556 ?
C13 C14 C15 C14 43(5) 7_546 . . 10_544 ?
C13 C14 C15 C14 -25.2 . . . 16_556 ?
C13 C14 C15 C14 -91(5) . . . 10_544 ?
C13 C14 C15 C14 109.2(18) 7_546 . . 16_556 ?
C13 C14 C15 C15 106(2) 7_546 . . 7_546 ?
C13 C14 C15 C15 -28.8(11) . . . 7_546 ?
C13 C14 C15 C15 -135(3) . . . 10_544 ?
C13 C14 C15 C15 -1(4) 7_546 . . 10_544 ?
C13 C14 C15 C16 12(3) 7_546 . . 7_546 ?
C13 C14 C15 C16 134.4(18) 7_546 . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C16 -122(2) . . . 7_546 ?
C13 C14 C15 C18 118.4(5) . . . 16_556 ?
C13 C14 C15 C18 -107(2) 7_546 . . 16_556 ?
C13 C15 C16 N2 142.7(13) 16_556 . . 16_556 ?
C13 C15 C16 N2 26.9(7) 10_544 . . 16_556 ?
C13 C15 C16 N3 62.2(13) 10_544 . . 7_546 ?
C13 C15 C16 N3 178.0(18) 16_556 . . 7_546 ?
C13 C15 C16 C12 -43.0(10) 10_544 . . 10_544 ?
C13 C15 C16 C12 -92.1(12) 10_544 . . 16_556 ?
C13 C15 C16 C12 23.7(8) 16_556 . . 16_556 ?
C13 C15 C16 C12 72.8(12) 16_556 . . 10_544 ?
C13 C15 C16 C13 -115.8(18) 10_544 . . 16_556 ?
C13 C15 C16 C13 115.8(18) 16_556 . . 10_544 ?
C13 C15 C16 C14 95(13) 16_556 . . 10_544 ?
C13 C15 C16 C14 56.1(6) 10_544 . . 16_556 ?
C13 C15 C16 C14 -21(12) 10_544 . . 10_544 ?
C13 C15 C16 C14 172(2) 16_556 . . 16_556 ?
C13 C15 C16 C15 170.5(16) 16_556 . . 7_546 ?
C13 C15 C16 C15 54.7(16) 10_544 . . 7_546 ?
C13 C15 C16 C16 70.5(12) 16_556 . . 7_546 ?
C13 C15 C16 C16 -45.3(12) 10_544 . . 7_546 ?
C13 C15 C16 C17 -142.9(9) 16_556 . . . ?
C13 C15 C16 C17 101.3(11) 10_544 . . . ?
C13 C16 C17 S1 -114.8(13) 16_556 . . 16_556 ?
C13 C16 C17 S1 22.4(17) 10_544 . . 7_546 ?
C13 C16 C17 S1 5.8(10) 10_544 . . 16_556 ?
C13 C16 C17 S1 -98(2) 16_556 . . 7_546 ?
C13 C16 C17 N2 -136.1(16) 16_556 . . 16_556 ?
C13 C16 C17 N2 -15.5(8) 10_544 . . 16_556 ?
C13 C16 C17 N3 -40.7(13) 10_544 . . 7_546 ?
C13 C16 C17 N3 -161(2) 16_556 . . 7_546 ?
C13 C16 C17 C13 -121(2) 16_556 . . 10_544 ?
C13 C16 C17 C14 -70.0(19) 16_556 . . 16_556 ?
C13 C16 C17 C14 50.6(7) 10_544 . . 16_556 ?
C13 C16 C17 C15 48.3(15) 10_544 . . 7_546 ?
C13 C16 C17 C15 -72.3(15) 16_556 . . 7_546 ?
C13 C16 C17 C18 2.4(9) 10_544 . . 10_544 ?
C13 C16 C17 C18 -41.1(11) 16_556 . . . ?
C13 C16 C17 C18 -118.2(16) 16_556 . . 10_544 ?
C13 C16 C17 C18 79.5(11) 10_544 . . . ?
C13 C17 C18 S1 -58.4(7) 10_544 . . 16_556 ?
C13 C17 C18 S1 -116.7(12) 10_544 . . 7_546 ?
C13 C17 C18 N2 -17.1(17) 10_544 . . 7_546 ?
C13 C17 C18 N3 -29.8(8) 10_544 . . 16_556 ?
C13 C17 C18 C13 31.7(5) 10_544 . . . ?
C13 C17 C18 C14 16.7(6) 10_544 . . 7_546 ?
C13 C17 C18 C15 17.9(7) 10_544 . . 16_556 ?
C13 C17 C18 C16 2.6(4) 10_544 . . 10_544 ?
C13 C17 C18 C17 -33.7(5) 10_544 . . 10_544 ?
C14 N3 C15 N2 -132(14) 10_544 . . 10_544 ?
C14 N3 C15 C13 -91(15) 10_544 . . 16_556 ?
C14 N3 C15 C13 -13(14) 10_544 . . 10_544 ?
C14 N3 C15 C14 -11(13) 10_544 . . 16_556 ?
C14 N3 C15 C14 123(14) 10_544 . . . ?
C14 N3 C15 C15 -3(13) 10_544 . . 7_546 ?
C14 N3 C15 C15 121(14) 10_544 . . 10_544 ?
C14 N3 C15 C16 -12(14) 10_544 . . 7_546 ?
C14 N3 C15 C16 -57(14) 10_544 . . . ?
C14 N3 C15 C18 -158(15) 10_544 . . 16_556 ?
C14 C13 C14 N2 -133.8(12) 7_546 . . . ?
C14 C13 C14 N3 -179.6(14) 7_546 . . 10_544 ?
C14 C13 C14 C13 -107.4(18) 7_546 . . 7_546 ?
C14 C13 C14 C14 42.9(8) 7_546 . . 10_544 ?
C14 C13 C14 C15 -22(21) 7_546 . . 10_544 ?
C14 C13 C14 C15 46.2(12) 7_546 . . . ?
C14 C13 C14 C15 7.9(15) 7_546 . . 16_556 ?
C14 C13 C14 C16 -57.5(15) 7_546 . . 10_544 ?
C14 C13 C14 C16 180.0(15) 7_546 . . 16_556 ?
C14 C13 C14 C17 148.6(14) 7_546 . . 16_556 ?
C14 C13 C18 S1 74.0(4) . . . 16_556 ?
C14 C13 C18 S1 38.4(18) 7_546 . . 7_546 ?
C14 C13 C18 S1 67.0(18) . . . 7_546 ?
C14 C13 C18 S1 45.5(9) 7_546 . . 16_556 ?
C14 C13 C18 N2 129.2(13) . . . 7_546 ?
C14 C13 C18 N2 100.6(19) 7_546 . . 7_546 ?
C14 C13 C18 N3 95.4(6) . . . 16_556 ?
C14 C13 C18 N3 66.8(10) 7_546 . . 16_556 ?
C14 C13 C18 C14 28.6(9) . . . 7_546 ?
C14 C13 C18 C15 -3.3(8) 7_546 . . 16_556 ?
C14 C13 C18 C15 25.3(7) . . . 16_556 ?
C14 C13 C18 C16 46.8(12) 7_546 . . 10_544 ?
C14 C13 C18 C16 75.3(10) . . . 10_544 ?
C14 C13 C18 C17 77.9(6) . . . 10_544 ?
C14 C13 C18 C17 -28.6(9) 7_546 . . . ?
C14 C13 C18 C17 49.3(10) 7_546 . . 10_544 ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C14 C15 N2 -135(5) 10_544 . . 10_544 ?
C14 C14 C15 N2 160.7(12) 7_546 . . 10_544 ?
C14 C14 C15 N3 -89(5) 10_544 . . . ?
C14 C14 C15 N3 -153.4(9) 7_546 . . . ?
C14 C14 C15 C13 110(2) 7_546 . . 16_556 ?
C14 C14 C15 C13 42(4) 10_544 . . 10_544 ?
C14 C14 C15 C13 -22.9(5) 7_546 . . 10_544 ?
C14 C14 C15 C13 174(5) 10_544 . . 16_556 ?
C14 C14 C15 C14 1.5(9) 7_546 . . 16_556 ?
C14 C14 C15 C14 66(5) 10_544 . . 16_556 ?
C14 C14 C15 C14 -65(4) 7_546 . . 10_544 ?
C14 C14 C15 C15 -109(4) 7_546 . . 10_544 ?
C14 C14 C15 C15 -44(7) 10_544 . . 10_544 ?
C14 C14 C15 C15 62(4) 10_544 . . 7_546 ?
C14 C14 C15 C15 -2.2(6) 7_546 . . 7_546 ?
C14 C14 C15 C16 26.6(9) 7_546 . . . ?
C14 C14 C15 C16 91(5) 10_544 . . . ?
C14 C14 C15 C16 -31(5) 10_544 . . 7_546 ?
C14 C14 C15 C16 -96(2) 7_546 . . 7_546 ?
C14 C14 C15 C18 -150(5) 10_544 . . 16_556 ?
C14 C14 C15 C18 145.0(9) 7_546 . . 16_556 ?
C14 C15 C16 N2 48(12) 10_544 . . 16_556 ?
C14 C15 C16 N2 -29.3(10) 16_556 . . 16_556 ?
C14 C15 C16 N2 -74.4(5) . . . 16_556 ?
C14 C15 C16 N3 -39.1(11) . . . 7_546 ?
C14 C15 C16 N3 6.0(15) 16_556 . . 7_546 ?
C14 C15 C16 N3 83(13) 10_544 . . 7_546 ?
C14 C15 C16 C12 -144.3(7) . . . 10_544 ?
C14 C15 C16 C12 166.6(6) . . . 16_556 ?
C14 C15 C16 C12 -148.2(13) 16_556 . . 16_556 ?
C14 C15 C16 C12 -99.2(12) 16_556 . . 10_544 ?
C14 C15 C16 C12 -71(12) 10_544 . . 16_556 ?
C14 C15 C16 C12 -22(12) 10_544 . . 10_544 ?
C14 C15 C16 C13 -95(13) 10_544 . . 16_556 ?
C14 C15 C16 C13 -101.3(11) . . . 10_544 ?
C14 C15 C16 C13 -172(2) 16_556 . . 16_556 ?
C14 C15 C16 C13 -56.1(6) 16_556 . . 10_544 ?
C14 C15 C16 C13 21(12) 10_544 . . 10_544 ?
C14 C15 C16 C13 142.9(9) . . . 16_556 ?
C14 C15 C16 C14 -45.2(12) . . . 16_556 ?
C14 C15 C16 C14 77(11) 10_544 . . 16_556 ?
C14 C15 C16 C14 -122(12) . . . 10_544 ?
C14 C15 C16 C14 -77(11) 16_556 . . 10_544 ?
C14 C15 C16 C15 -46.6(12) . . . 7_546 ?
C14 C15 C16 C15 76(13) 10_544 . . 7_546 ?
C14 C15 C16 C15 -1.4(18) 16_556 . . 7_546 ?
C14 C15 C16 C16 -146.6(9) . . . 7_546 ?
C14 C15 C16 C16 -24(13) 10_544 . . 7_546 ?
C14 C15 C16 C16 -101.4(14) 16_556 . . 7_546 ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C17 122(12) 10_544 . . . ?
C14 C15 C16 C17 45.2(12) 16_556 . . . ?
C14 C16 C17 S1 -28.2(16) 16_556 . . 7_546 ?
C14 C16 C17 S1 -70.3(8) 10_544 . . 16_556 ?
C14 C16 C17 S1 -44.8(9) 16_556 . . 16_556 ?
C14 C16 C17 S1 -53.7(14) 10_544 . . 7_546 ?
C14 C16 C17 N2 -91.5(10) 10_544 . . 16_556 ?
C14 C16 C17 N2 -66.1(8) 16_556 . . 16_556 ?
C14 C16 C17 N3 -91.3(14) 16_556 . . 7_546 ?
C14 C16 C17 N3 -116.7(19) 10_544 . . 7_546 ?
C14 C16 C17 C13 -76.1(13) 10_544 . . 10_544 ?
C14 C16 C17 C13 -50.6(7) 16_556 . . 10_544 ?
C14 C16 C17 C14 -25.5(11) 10_544 . . 16_556 ?
C14 C16 C17 C15 -27.8(7) 10_544 . . 7_546 ?
C14 C16 C17 C15 -2.3(10) 16_556 . . 7_546 ?
C14 C16 C17 C18 -73.6(10) 10_544 . . 10_544 ?
C14 C16 C17 C18 28.9(9) 16_556 . . . ?
C14 C16 C17 C18 -48.1(9) 16_556 . . 10_544 ?
C14 C16 C17 C18 3.5(6) 10_544 . . . ?
C14 C17 C18 S1 -133.4(10) 16_556 . . 7_546 ?
C14 C17 C18 S1 -75.1(4) 16_556 . . 16_556 ?
C14 C17 C18 N2 -33.9(14) 16_556 . . 7_546 ?
C14 C17 C18 N3 -46.5(5) 16_556 . . 16_556 ?
C14 C17 C18 C13 14.9(4) 16_556 . . . ?
C14 C17 C18 C14 0.0(5) 16_556 . . 7_546 ?
C14 C17 C18 C15 1.1(4) 16_556 . . 16_556 ?
C14 C17 C18 C16 -14.2(5) 16_556 . . 10_544 ?
C14 C17 C18 C17 -50.4(4) 16_556 . . 10_544 ?
C15 N2 C14 N3 -131(10) 10_544 . . 10_544 ?
C15 N2 C14 C13 144(9) 10_544 . . . ?
C15 N2 C14 C13 104(10) 10_544 . . 7_546 ?
C15 N2 C14 C14 93(9) 10_544 . . 7_546 ?
C15 N2 C14 C14 -33(9) 10_544 . . 10_544 ?
C15 N2 C14 C15 -36(9) 10_544 . . . ?
C15 N2 C14 C15 94(8) 10_544 . . 16_556 ?
C15 N2 C14 C16 -176(10) 10_544 . . 16_556 ?
C15 N2 C14 C16 98(9) 10_544 . . 10_544 ?
C15 N2 C14 C17 -113(10) 10_544 . . 16_556 ?
C15 C13 C14 N2 -112(21) 10_544 . . . ?
C15 C13 C14 N2 -141.8(10) 16_556 . . . ?
C15 C13 C14 N3 -158(22) 10_544 . . 10_544 ?
C15 C13 C14 N3 172.5(13) 16_556 . . 10_544 ?
C15 C13 C14 C13 -115.3(13) 16_556 . . 7_546 ?
C15 C13 C14 C13 -85(21) 10_544 . . 7_546 ?
C15 C13 C14 C14 65(21) 10_544 . . 10_544 ?
C15 C13 C14 C14 22(21) 10_544 . . 7_546 ?
C15 C13 C14 C14 35.0(10) 16_556 . . 10_544 ?
C15 C13 C14 C14 -7.9(15) 16_556 . . 7_546 ?
C15 C13 C14 C15 30(20) 10_544 . . 16_556 ?
C15 C13 C14 C15 -30(20) 16_556 . . 10_544 ?
C15 C13 C14 C15 68(21) 10_544 . . . ?
C15 C13 C14 C15 38.2(10) 16_556 . . . ?
C15 C13 C14 C16 172.0(19) 16_556 . . 16_556 ?
C15 C13 C14 C16 -158(22) 10_544 . . 16_556 ?
C15 C13 C14 C16 -65.4(2) 16_556 . . 10_544 ?
C15 C13 C14 C16 -36(20) 10_544 . . 10_544 ?
C15 C13 C14 C17 140.6(18) 16_556 . . 16_556 ?
C15 C13 C14 C17 170(22) 10_544 . . 16_556 ?
C15 C13 C18 S1 64.8(18) 10_544 . . 7_546 ?
C15 C13 C18 S1 41.8(17) 16_556 . . 7_546 ?
C15 C13 C18 S1 48.8(7) 16_556 . . 16_556 ?
C15 C13 C18 S1 71.8(6) 10_544 . . 16_556 ?
C15 C13 C18 N2 103.9(13) 16_556 . . 7_546 ?
C15 C13 C18 N2 127.0(16) 10_544 . . 7_546 ?
C15 C13 C18 N3 70.1(6) 16_556 . . 16_556 ?
C15 C13 C18 N3 93.2(8) 10_544 . . 16_556 ?
C15 C13 C18 C14 3.3(8) 16_556 . . 7_546 ?
C15 C13 C18 C14 26.4(7) 10_544 . . 7_546 ?
C15 C13 C18 C15 23.1(9) 10_544 . . 16_556 ?
C15 C13 C18 C16 73.1(11) 10_544 . . 10_544 ?
C15 C13 C18 C16 50.1(8) 16_556 . . 10_544 ?
C15 C13 C18 C17 -2.2(4) 10_544 . . . ?
C15 C13 C18 C17 52.6(7) 16_556 . . 10_544 ?
C15 C13 C18 C17 -25.3(7) 16_556 . . . ?
C15 C13 C18 C17 75.7(7) 10_544 . . 10_544 ?
C15 C14 C15 N2 -91(3) 10_544 . . 10_544 ?
C15 C14 C15 N2 156.9(5) 16_556 . . 10_544 ?
C15 C14 C15 N3 -157.2 16_556 . . . ?
C15 C14 C15 N3 -45(3) 10_544 . . . ?
C15 C14 C15 C13 106.0(19) 16_556 . . 16_556 ?
C15 C14 C15 C13 -26.8(8) 16_556 . . 10_544 ?
C15 C14 C15 C13 -141(4) 10_544 . . 16_556 ?
C15 C14 C15 C13 86(4) 10_544 . . 10_544 ?
C15 C14 C15 C14 -2.4 16_556 . . 16_556 ?
C15 C14 C15 C14 44(7) 10_544 . . 10_544 ?
C15 C14 C15 C14 110(3) 10_544 . . 16_556 ?
C15 C14 C15 C14 -68(5) 16_556 . . 10_544 ?
C15 C14 C15 C15 106(4) 10_544 . . 7_546 ?
C15 C14 C15 C15 -112(3) 16_556 . . 10_544 ?
C15 C14 C15 C15 -6.0(11) 16_556 . . 7_546 ?
C15 C14 C15 C16 22.8 16_556 . . . ?
C15 C14 C15 C16 135(3) 10_544 . . . ?
C15 C14 C15 C16 -99(2) 16_556 . . 7_546 ?
C15 C14 C15 C16 13(4) 10_544 . . 7_546 ?
C15 C14 C15 C18 -106(3) 10_544 . . 16_556 ?
C15 C14 C15 C18 141.2(4) 16_556 . . 16_556 ?
C15 C15 C16 N2 -72.0(7) 10_544 . . 16_556 ?
C15 C15 C16 N2 -27.9(11) 7_546 . . 16_556 ?
C15 C15 C16 N3 7.4(6) 7_546 . . 7_546 ?
C15 C15 C16 N3 -36.7(10) 10_544 . . 7_546 ?
C15 C15 C16 C12 -97.7(17) 7_546 . . 10_544 ?
C15 C15 C16 C12 -141.9(10) 10_544 . . 10_544 ?
C15 C15 C16 C12 -146.8(15) 7_546 . . 16_556 ?
C15 C15 C16 C12 169.1(8) 10_544 . . 16_556 ?
C15 C15 C16 C13 -170.5(16) 7_546 . . 16_556 ?
C15 C15 C16 C13 -54.7(16) 7_546 . . 10_544 ?
C15 C15 C16 C13 -98.8(12) 10_544 . . 10_544 ?
C15 C15 C16 C13 145.3(10) 10_544 . . 16_556 ?
C15 C15 C16 C14 -76(13) 7_546 . . 10_544 ?
C15 C15 C16 C14 -120(12) 10_544 . . 10_544 ?
C15 C15 C16 C14 1.4(18) 7_546 . . 16_556 ?
C15 C15 C16 C14 -42.7(13) 10_544 . . 16_556 ?
C15 C15 C16 C15 -44.1(9) 10_544 . . 7_546 ?
C15 C15 C16 C16 -100.0(19) 7_546 . . 7_546 ?
C15 C15 C16 C16 -144.1(12) 10_544 . . 7_546 ?
C15 C15 C16 C17 46.6(12) 7_546 . . . ?
C15 C15 C16 C17 2.5(5) 10_544 . . . ?
C15 C16 C17 S1 -57.2(15) . . . 7_546 ?
C15 C16 C17 S1 -42.5(11) 7_546 . . 16_556 ?
C15 C16 C17 S1 -73.7(4) . . . 16_556 ?
C15 C16 C17 S1 -26.0(15) 7_546 . . 7_546 ?
C15 C16 C17 N2 -63.8(13) 7_546 . . 16_556 ?
C15 C16 C17 N2 -95.0(6) . . . 16_556 ?
C15 C16 C17 N3 -120.2(14) . . . 7_546 ?
C15 C16 C17 N3 -89(2) 7_546 . . 7_546 ?
C15 C16 C17 C13 -79.5(11) . . . 10_544 ?
C15 C16 C17 C13 -48.3(15) 7_546 . . 10_544 ?
C15 C16 C17 C14 2.3(10) 7_546 . . 16_556 ?
C15 C16 C17 C14 -28.9(9) . . . 16_556 ?
C15 C16 C17 C15 -31.2(10) . . . 7_546 ?
C15 C16 C17 C18 -45.9(13) 7_546 . . 10_544 ?
C15 C16 C17 C18 -77.1(6) . . . 10_544 ?
C15 C16 C17 C18 31.2(10) 7_546 . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C17 C18 S1 -72.8(8) 7_546 . . 16_556 ?
C15 C17 C18 S1 -131.1(14) 7_546 . . 7_546 ?
C15 C17 C18 N2 -31.5(14) 7_546 . . 7_546 ?
C15 C17 C18 N3 -44.2(7) 7_546 . . 16_556 ?
C15 C17 C18 C13 17.2(6) 7_546 . . . ?
C15 C17 C18 C14 2.3(4) 7_546 . . 7_546 ?
C15 C17 C18 C15 3.4(6) 7_546 . . 16_556 ?
C15 C17 C18 C16 -11.9(5) 7_546 . . 10_544 ?
C15 C17 C18 C17 -48.1(6) 7_546 . . 10_544 ?
C16 N2 C14 N3 44.5(12) 16_556 . . 10_544 ?
C16 N2 C14 C13 -79.8(16) 16_556 . . 7_546 ?
C16 N2 C14 C13 -40.6(13) 16_556 . . . ?
C16 N2 C14 C14 -91(2) 16_556 . . 7_546 ?
C16 N2 C14 C14 142.5(15) 16_556 . . 10_544 ?
C16 N2 C14 C15 -90(3) 16_556 . . 16_556 ?
C16 N2 C14 C15 139.4(13) 16_556 . . . ?
C16 N2 C14 C15 176(10) 16_556 . . 10_544 ?
C16 N2 C14 C16 -86(2) 16_556 . . 10_544 ?
C16 N2 C14 C17 63.1(6) 16_556 . . 16_556 ?
C16 N3 C15 N2 -119.6(10) 7_546 . . 10_544 ?
C16 N3 C15 C13 -0.2(10) 7_546 . . 10_544 ?
C16 N3 C15 C13 -78.6(10) 7_546 . . 16_556 ?
C16 N3 C15 C14 1(2) 7_546 . . 16_556 ?
C16 N3 C15 C14 135.1(10) 7_546 . . . ?
C16 N3 C15 C14 12(14) 7_546 . . 10_544 ?
C16 N3 C15 C15 132.8(13) 7_546 . . 10_544 ?
C16 N3 C15 C15 9.5(14) 7_546 . . 7_546 ?
C16 N3 C15 C16 -44.9(10) 7_546 . . . ?
C16 N3 C15 C18 -145.3(10) 7_546 . . 16_556 ?
C16 C12 C13 N2 -179.0(8) 16_556 . . 7_546 ?
C16 C12 C13 N2 92.0(8) 10_544 . . 7_546 ?
C16 C12 C13 N3 48.9(6) 10_544 . . 16_556 ?
C16 C12 C13 N3 138.0(6) 16_556 . . 16_556 ?
C16 C12 C13 C13 39.6(5) 16_556 . . 7_546 ?
C16 C12 C13 C13 -49.4(5) 10_544 . . 7_546 ?
C16 C12 C13 C14 -63.24(7) 10_544 . . . ?
C16 C12 C13 C14 76(2) 16_556 . . 7_546 ?
C16 C12 C13 C14 -13(2) 10_544 . . 7_546 ?
C16 C12 C13 C14 25.78(6) 16_556 . . . ?
C16 C12 C13 C15 -12(3) 10_544 . . 16_556 ?
C16 C12 C13 C15 28.0(4) 16_556 . . 10_544 ?
C16 C12 C13 C15 -61.0(4) 10_544 . . 10_544 ?
C16 C12 C13 C15 77(3) 16_556 . . 16_556 ?
C16 C12 C13 C16 -89.01(8) 10_544 . . 16_556 ?
C16 C12 C13 C16 89.01(8) 16_556 . . 10_544 ?
C16 C12 C13 C17 127.4(6) 16_556 . . 10_544 ?
C16 C12 C13 C17 38.4(6) 10_544 . . 10_544 ?
C16 C12 C13 C18 -154.22(5) 16_556 . . . ?
C16 C12 C13 C18 116.76(7) 10_544 . . . ?
C16 C13 C14 N2 46.2(10) 16_556 . . . ?
C16 C13 C14 N2 -76.4(10) 10_544 . . . ?
C16 C13 C14 N3 -122.1(14) 10_544 . . 10_544 ?
C16 C13 C14 N3 0.4(8) 16_556 . . 10_544 ?
C16 C13 C14 C13 72.7(13) 16_556 . . 7_546 ?
C16 C13 C14 C13 -49.9(13) 10_544 . . 7_546 ?
C16 C13 C14 C14 -137.0(13) 16_556 . . 10_544 ?
C16 C13 C14 C14 100.4(10) 10_544 . . 10_544 ?
C16 C13 C14 C14 -180.0(15) 16_556 . . 7_546 ?
C16 C13 C14 C14 57.5(15) 10_544 . . 7_546 ?
C16 C13 C14 C15 -133.8(10) 16_556 . . . ?
C16 C13 C14 C15 158(22) 16_556 . . 10_544 ?
C16 C13 C14 C15 36(20) 10_544 . . 10_544 ?
C16 C13 C14 C15 65.4(2) 10_544 . . 16_556 ?
C16 C13 C14 C15 103.6(10) 10_544 . . . ?
C16 C13 C14 C15 -172.0(19) 16_556 . . 16_556 ?
C16 C13 C14 C16 -123(2) 10_544 . . 16_556 ?
C16 C13 C14 C16 123(2) 16_556 . . 10_544 ?
C16 C13 C14 C17 -154.0(18) 10_544 . . 16_556 ?
C16 C13 C14 C17 -31.4(4) 16_556 . . 16_556 ?
C16 C13 C18 S1 109(2) 16_556 . . 7_546 ?
C16 C13 C18 S1 -1.3(8) 10_544 . . 16_556 ?
C16 C13 C18 S1 115.9(11) 16_556 . . 16_556 ?
C16 C13 C18 S1 -8.3(17) 10_544 . . 7_546 ?
C16 C13 C18 N2 53.9(12) 10_544 . . 7_546 ?
C16 C13 C18 N2 171.1(18) 16_556 . . 7_546 ?
C16 C13 C18 N3 137.3(13) 16_556 . . 16_556 ?
C16 C13 C18 N3 20.1(7) 10_544 . . 16_556 ?
C16 C13 C18 C14 70.5(14) 16_556 . . 7_546 ?
C16 C13 C18 C14 -46.8(12) 10_544 . . 7_546 ?
C16 C13 C18 C15 -50.1(8) 10_544 . . 16_556 ?
C16 C13 C18 C15 67.2(15) 16_556 . . 16_556 ?
C16 C13 C18 C16 117.2(19) 16_556 . . 10_544 ?
C16 C13 C18 C17 2.6(6) 10_544 . . 10_544 ?
C16 C13 C18 C17 -75.3(10) 10_544 . . . ?
C16 C13 C18 C17 119.8(13) 16_556 . . 10_544 ?
C16 C13 C18 C17 41.9(10) 16_556 . . . ?
C16 C14 C15 N2 53(2) 16_556 . . 10_544 ?
C16 C14 C15 N2 -174.2(9) 10_544 . . 10_544 ?
C16 C14 C15 N3 -128.3(7) 10_544 . . . ?
C16 C14 C15 N3 99(2) 16_556 . . . ?
C16 C14 C15 C13 -130.3(19) 16_556 . . 10_544 ?
C16 C14 C15 C13 2.2(6) 10_544 . . 10_544 ?
C16 C14 C15 C13 135.0(18) 10_544 . . 16_556 ?
C16 C14 C15 C13 2.5(18) 16_556 . . 16_556 ?
C16 C14 C15 C14 26.6(7) 10_544 . . 16_556 ?
C16 C14 C15 C14 -106(2) 16_556 . . 16_556 ?
C16 C14 C15 C14 -39(4) 10_544 . . 10_544 ?
C16 C14 C15 C14 -172(5) 16_556 . . 10_544 ?
C16 C14 C15 C15 144(4) 16_556 . . 10_544 ?
C16 C14 C15 C15 -84(4) 10_544 . . 10_544 ?
C16 C14 C15 C15 22.9(8) 10_544 . . 7_546 ?
C16 C14 C15 C15 -110(2) 16_556 . . 7_546 ?
C16 C14 C15 C16 -81(2) 16_556 . . . ?
C16 C14 C15 C16 -71(2) 10_544 . . 7_546 ?
C16 C14 C15 C16 157(3) 16_556 . . 7_546 ?
C16 C14 C15 C16 51.7(7) 10_544 . . . ?
C16 C14 C15 C18 170.1(7) 10_544 . . 16_556 ?
C16 C14 C15 C18 37.6(19) 16_556 . . 16_556 ?
C16 C15 C16 N2 72.2(10) 7_546 . . 16_556 ?
C16 C15 C16 N3 107.5(18) 7_546 . . 7_546 ?
C16 C15 C16 C12 -46.8(8) 7_546 . . 16_556 ?
C16 C15 C16 C12 2.3(7) 7_546 . . 10_544 ?
C16 C15 C16 C13 45.3(12) 7_546 . . 10_544 ?
C16 C15 C16 C13 -70.5(12) 7_546 . . 16_556 ?
C16 C15 C16 C14 24(13) 7_546 . . 10_544 ?
C16 C15 C16 C14 101.4(14) 7_546 . . 16_556 ?
C16 C15 C16 C15 100.0(19) 7_546 . . 7_546 ?
C16 C15 C16 C17 146.6(9) 7_546 . . . ?
C16 C16 C17 S1 -39.9(11) 7_546 . . 16_556 ?
C16 C16 C17 S1 -23.4(17) 7_546 . . 7_546 ?
C16 C16 C17 N2 -61.2(12) 7_546 . . 16_556 ?
C16 C16 C17 N3 -86(2) 7_546 . . 7_546 ?
C16 C16 C17 C13 -45.7(14) 7_546 . . 10_544 ?
C16 C16 C17 C14 4.9(9) 7_546 . . 16_556 ?
C16 C16 C17 C15 2.6(4) 7_546 . . 7_546 ?
C16 C16 C17 C18 -43.3(14) 7_546 . . 10_544 ?
C16 C16 C17 C18 33.8(9) 7_546 . . . ?
C16 C17 C18 S1 -148.3(9) . . . 7_546 ?
C16 C17 C18 S1 -90.0(3) . . . 16_556 ?
C16 C17 C18 N2 -48.8(15) . . . 7_546 ?
C16 C17 C18 N3 -61.4(5) . . . 16_556 ?
C16 C17 C18 C13 0.0 . . . . ?
C16 C17 C18 C14 -14.9(5) . . . 7_546 ?
C16 C17 C18 C15 -13.8(3) . . . 16_556 ?
C16 C17 C18 C16 -29.1(3) . . . 10_544 ?
C16 C17 C18 C17 -65.3 . . . 10_544 ?
C17 S1 N2 S1 -94.1(5) 7_546 . . 10_544 ?
C17 S1 N2 S1 -7.7(5) 16_556 . . 10_544 ?
C17 S1 N2 N3 -95.6(8) 7_546 . . 10_544 ?
C17 S1 N2 N3 -9.2(7) 16_556 . . 10_544 ?
C17 S1 N2 C12 -155(2) 16_556 . . 7_546 ?
C17 S1 N2 C12 118(2) 7_546 . . 7_546 ?
C17 S1 N2 C13 96.8(11) 16_556 . . 7_546 ?
C17 S1 N2 C13 10.5(10) 7_546 . . 7_546 ?
C17 S1 N2 C14 -24.9(5) 7_546 . . . ?
C17 S1 N2 C14 61.5(6) 16_556 . . . ?
C17 S1 N2 C15 63.6(6) 16_556 . . 10_544 ?
C17 S1 N2 C15 -22.7(4) 7_546 . . 10_544 ?
C17 S1 N2 C16 31.5(5) 16_556 . . 16_556 ?
C17 S1 N2 C16 -54.9(8) 7_546 . . 16_556 ?
C17 S1 N2 C17 -86.4(5) 7_546 . . 16_556 ?
C17 S1 N2 C18 137(2) 16_556 . . 7_546 ?
C17 S1 N2 C18 50.6(18) 7_546 . . 7_546 ?
C17 S1 N3 S1 32.0(3) 16_556 . . 10_544 ?
C17 S1 N3 S1 151(2) 7_546 . . 10_544 ?
C17 S1 N3 N2 150(2) 7_546 . . 10_544 ?
C17 S1 N3 N2 30.4(8) 16_556 . . 10_544 ?
C17 S1 N3 C13 -12.9(6) 16_556 . . 16_556 ?
C17 S1 N3 C13 107(2) 7_546 . . 16_556 ?
C17 S1 N3 C14 74.9(19) 7_546 . . 10_544 ?
C17 S1 N3 C14 -44.6(6) 16_556 . . 10_544 ?
C17 S1 N3 C15 78(2) 7_546 . . . ?
C17 S1 N3 C15 -41.4(4) 16_556 . . . ?
C17 S1 N3 C16 -81.7(12) 16_556 . . 7_546 ?
C17 S1 N3 C16 37.8(14) 7_546 . . 7_546 ?
C17 S1 N3 C17 -119(2) 16_556 . . 7_546 ?
C17 S1 N3 C18 22.0(3) 16_556 . . 16_556 ?
C17 S1 N3 C18 141(2) 7_546 . . 16_556 ?
C17 N2 C14 N3 -18.6(7) 16_556 . . 10_544 ?
C17 N2 C14 C13 -103.7(8) 16_556 . . . ?
C17 N2 C14 C13 -142.9(13) 16_556 . . 7_546 ?
C17 N2 C14 C14 79.4(11) 16_556 . . 10_544 ?
C17 N2 C14 C14 -154(2) 16_556 . . 7_546 ?
C17 N2 C14 C15 76.3(8) 16_556 . . . ?
C17 N2 C14 C15 -153(3) 16_556 . . 16_556 ?
C17 N2 C14 C15 113(10) 16_556 . . 10_544 ?
C17 N2 C14 C16 -149.0(15) 16_556 . . 10_544 ?
C17 N2 C14 C16 -63.1(6) 16_556 . . 16_556 ?
C17 N3 C15 N2 143.7(12) 7_546 . . 10_544 ?
C17 N3 C15 C13 -175.3(14) 7_546 . . 16_556 ?
C17 N3 C15 C13 -96.9(16) 7_546 . . 10_544 ?
C17 N3 C15 C14 38.4(10) 7_546 . . . ?
C17 N3 C15 C14 -95(3) 7_546 . . 16_556 ?
C17 N3 C15 C14 -84(15) 7_546 . . 10_544 ?
C17 N3 C15 C15 36.1(11) 7_546 . . 10_544 ?
C17 N3 C15 C15 -87(2) 7_546 . . 7_546 ?
C17 N3 C15 C16 -141.6(10) 7_546 . . . ?
C17 N3 C15 C16 -96.7(15) 7_546 . . 7_546 ?
C17 N3 C15 C18 118.0(10) 7_546 . . 16_556 ?
C17 C13 C14 N2 -112.4(7) 10_544 . . . ?
C17 C13 C14 N3 -158.1(10) 10_544 . . 10_544 ?
C17 C13 C14 C13 -85.9(11) 10_544 . . 7_546 ?
C17 C13 C14 C14 21.4(10) 10_544 . . 7_546 ?
C17 C13 C14 C14 64.4(6) 10_544 . . 10_544 ?
C17 C13 C14 C15 29.4(7) 10_544 . . 16_556 ?
C17 C13 C14 C15 67.6(7) 10_544 . . . ?
C17 C13 C14 C15 0(21) 10_544 . . 10_544 ?
C17 C13 C14 C16 -36.0(7) 10_544 . . 10_544 ?
C17 C13 C14 C16 -158.6(14) 10_544 . . 16_556 ?
C17 C13 C14 C17 170.0(12) 10_544 . . 16_556 ?
C17 C13 C18 S1 -10.9(15) 10_544 . . 7_546 ?
C17 C13 C18 S1 -3.8(4) 10_544 . . 16_556 ?
C17 C13 C18 N2 51.3(11) 10_544 . . 7_546 ?
C17 C13 C18 N3 17.5(4) 10_544 . . 16_556 ?
C17 C13 C18 C14 -49.3(10) 10_544 . . 7_546 ?
C17 C13 C18 C15 -52.6(7) 10_544 . . 16_556 ?
C17 C13 C18 C16 -2.6(6) 10_544 . . 10_544 ?
C17 C13 C18 C17 -77.9(6) 10_544 . . . ?
C17 C14 C15 N2 16.8(6) 16_556 . . 10_544 ?
C17 C14 C15 N3 62.7(4) 16_556 . . . ?
C17 C14 C15 C13 -34.0(16) 16_556 . . 16_556 ?
C17 C14 C15 C13 -166.8(7) 16_556 . . 10_544 ?
C17 C14 C15 C14 -142.4(4) 16_556 . . 16_556 ?
C17 C14 C15 C14 152(5) 16_556 . . 10_544 ?
C17 C14 C15 C15 -146.0(10) 16_556 . . 7_546 ?
C17 C14 C15 C15 107(3) 16_556 . . 10_544 ?
C17 C14 C15 C16 -117.3(4) 16_556 . . . ?
C17 C14 C15 C16 120(2) 16_556 . . 7_546 ?
C17 C14 C15 C18 1.1(4) 16_556 . . 16_556 ?
C18 S1 N2 S1 -29.4(4) 16_556 . . 10_544 ?
C18 S1 N2 S1 -145(2) 7_546 . . 10_544 ?
C18 S1 N2 N3 -146(2) 7_546 . . 10_544 ?
C18 S1 N2 N3 -30.9(8) 16_556 . . 10_544 ?
C18 S1 N2 C12 68(3) 7_546 . . 7_546 ?
C18 S1 N2 C12 -177(2) 16_556 . . 7_546 ?
C18 S1 N2 C13 -40.1(17) 7_546 . . 7_546 ?
C18 S1 N2 C13 75.2(10) 16_556 . . 7_546 ?
C18 S1 N2 C14 39.8(5) 16_556 . . . ?
C18 S1 N2 C14 -75(2) 7_546 . . . ?
C18 S1 N2 C15 -73.3(18) 7_546 . . 10_544 ?
C18 S1 N2 C15 42.0(6) 16_556 . . 10_544 ?
C18 S1 N2 C16 -105(2) 7_546 . . 16_556 ?
C18 S1 N2 C16 9.8(7) 16_556 . . 16_556 ?
C18 S1 N2 C17 -21.7(3) 16_556 . . 16_556 ?
C18 S1 N2 C17 -137(2) 7_546 . . 16_556 ?
C18 S1 N2 C18 115.3(19) 16_556 . . 7_546 ?
C18 S1 N3 S1 96.7(5) 7_546 . . 10_544 ?
C18 S1 N3 S1 10.0(5) 16_556 . . 10_544 ?
C18 S1 N3 N2 8.4(7) 16_556 . . 10_544 ?
C18 S1 N3 N2 95.1(9) 7_546 . . 10_544 ?
C18 S1 N3 C13 -34.9(5) 16_556 . . 16_556 ?
C18 S1 N3 C13 51.8(9) 7_546 . . 16_556 ?
C18 S1 N3 C14 -66.6(7) 16_556 . . 10_544 ?
C18 S1 N3 C14 20.1(6) 7_546 . . 10_544 ?
C18 S1 N3 C15 23.3(5) 7_546 . . . ?
C18 S1 N3 C15 -63.4(5) 16_556 . . . ?
C18 S1 N3 C16 -17.0(11) 7_546 . . 7_546 ?
C18 S1 N3 C16 -103.7(13) 16_556 . . 7_546 ?
C18 S1 N3 C17 -54.8(18) 7_546 . . 7_546 ?
C18 S1 N3 C17 -141(2) 16_556 . . 7_546 ?
C18 S1 N3 C18 86.7(6) 7_546 . . 16_556 ?
C18 N2 C14 N3 -127.8(11) 7_546 . . 10_544 ?
C18 N2 C14 C13 147.2(8) 7_546 . . . ?
C18 N2 C14 C13 108.0(15) 7_546 . . 7_546 ?
C18 N2 C14 C14 -29.8(11) 7_546 . . 10_544 ?
C18 N2 C14 C14 97(2) 7_546 . . 7_546 ?
C18 N2 C14 C15 3(10) 7_546 . . 10_544 ?
C18 N2 C14 C15 98(3) 7_546 . . 16_556 ?
C18 N2 C14 C15 -32.8(8) 7_546 . . . ?
C18 N2 C14 C16 -172.3(12) 7_546 . . 16_556 ?
C18 N2 C14 C16 101.8(16) 7_546 . . 10_544 ?
C18 N2 C14 C17 -109.2(9) 7_546 . . 16_556 ?
C18 N3 C15 N2 25.7(7) 16_556 . . 10_544 ?
C18 N3 C15 C13 66.7(8) 16_556 . . 16_556 ?
C18 N3 C15 C13 145.1(14) 16_556 . . 10_544 ?
C18 N3 C15 C14 147(3) 16_556 . . 16_556 ?
C18 N3 C15 C14 -79.6(9) 16_556 . . . ?
C18 N3 C15 C14 158(15) 16_556 . . 10_544 ?
C18 N3 C15 C15 -81.9(11) 16_556 . . 10_544 ?
C18 N3 C15 C15 155(2) 16_556 . . 7_546 ?
C18 N3 C15 C16 145.3(10) 16_556 . . 7_546 ?
C18 N3 C15 C16 100.4(9) 16_556 . . . ?
C18 C13 C14 N2 180.0 . . . . ?
C18 C13 C14 N3 134.2(5) . . . 10_544 ?
C18 C13 C14 C13 -153.5(8) . . . 7_546 ?
C18 C13 C14 C14 -46.2(12) . . . 7_546 ?
C18 C13 C14 C14 -3.2(6) . . . 10_544 ?
C18 C13 C14 C15 -38.2(10) . . . 16_556 ?
C18 C13 C14 C15 0.0 . . . . ?
C18 C13 C14 C15 -68(21) . . . 10_544 ?
C18 C13 C14 C16 -103.6(10) . . . 10_544 ?
C18 C13 C14 C16 133.8(10) . . . 16_556 ?
C18 C13 C14 C17 102.4(10) . . . 16_556 ?
C18 C15 C16 N2 178.4(11) 16_556 . . 16_556 ?
C18 C15 C16 N3 -146.3(15) 16_556 . . 7_546 ?
C18 C15 C16 C12 59.4(9) 16_556 . . 16_556 ?
C18 C15 C16 C12 108.5(12) 16_556 . . 10_544 ?
C18 C15 C16 C13 35.7(8) 16_556 . . 16_556 ?
C18 C15 C16 C13 151.5(16) 16_556 . . 10_544 ?
C18 C15 C16 C14 131(13) 16_556 . . 10_544 ?
C18 C15 C16 C14 -152(2) 16_556 . . 16_556 ?
C18 C15 C16 C15 -153.8(15) 16_556 . . 7_546 ?
C18 C15 C16 C16 106.2(11) 16_556 . . 7_546 ?
C18 C15 C16 C17 -107.2(9) 16_556 . . . ?
C18 C17 C18 S1 -81.5(9) 10_544 . . 7_546 ?
C18 C17 C18 S1 -23.2(3) 10_544 . . 16_556 ?
C18 C17 C18 N2 18.1(15) 10_544 . . 7_546 ?
C18 C17 C18 N3 5.4(5) 10_544 . . 16_556 ?
C18 C17 C18 C13 66.8 10_544 . . . ?
C18 C17 C18 C14 51.9(5) 10_544 . . 7_546 ?
C18 C17 C18 C15 53.0(3) 10_544 . . 16_556 ?
C18 C17 C18 C16 37.7(3) 10_544 . . 10_544 ?
C18 C17 C18 C17 1.5 10_544 . . 10_544 ?
C11' C10 C11' C12' -35(11) 7_546 . . . ?
C11' C10 C11' C12' 107(21) 7_546 . . 7_546 ?
C11' C11' C12' C12' 114(17) 7_546 . . 7_546 ?
C11' C11' C12' C13' 130(12) 7_546 . . . ?
C11' C11' C12' C16' 99(14) 7_546 . . 10_544 ?
C11' C11' C12' C16' 146(14) 7_546 . . 16_556 ?
C11' C12' C13' N2' -123(4) . . . 7_546 ?
C11' C12' C13' N2' -102(5) 7_546 . . 7_546 ?
C11' C12' C13' N3' -113(5) 7_546 . . 16_556 ?
C11' C12' C13' N3' -134(4) . . . 16_556 ?
C11' C12' C13' C13' 9(5) 7_546 . . 7_546 ?
C11' C12' C13' C13' -13(4) . . . 7_546 ?
C11' C12' C13' C14' 21(4) . . . . ?
C11' C12' C13' C14' 42(5) 7_546 . . . ?
C11' C12' C13' C14' -44(6) 7_546 . . 7_546 ?
C11' C12' C13' C14' -66(5) . . . 7_546 ?
C11' C12' C13' C15' 15(5) 7_546 . . 10_544 ?
C11' C12' C13' C15' -7(4) . . . 10_544 ?
C11' C12' C13' C15' -80(13) . . . 16_556 ?
C11' C12' C13' C15' -58(14) 7_546 . . 16_556 ?
C11' C12' C13' C16' 28(4) . . . 16_556 ?
C11' C12' C13' C16' 49(5) 7_546 . . 16_556 ?
C11' C12' C13' C16' -41(5) 7_546 . . 10_544 ?
C11' C12' C13' C16' -63(4) . . . 10_544 ?
C11' C12' C13' C17' -87(5) 7_546 . . 10_544 ?
C11' C12' C13' C17' -109(4) . . . 10_544 ?
C11' C12' C13' C18' -138(5) 7_546 . . . ?
C11' C12' C13' C18' -159(4) . . . . ?
S1' N2' C14' N3' -85(2) . . . 10_544 ?
S1' N2' C14' C13' 180.00(2) . . . . ?
S1' N2' C14' C13' -125.5(8) . . . 7_546 ?
S1' N2' C14' C14' -25.1(7) . . . 10_544 ?
S1' N2' C14' C14' -117.0(13) . . . 7_546 ?
S1' N2' C14' C15' -156.1(15) . . . 16_556 ?
S1' N2' C14' C15' 0.00(2) . . . . ?
S1' N2' C14' C15' -83(2) . . . 10_544 ?
S1' N2' C14' C16' 166.7(9) . . . 16_556 ?
S1' N2' C14' C17' 44.8(12) . . . 16_556 ?
S1' N2' C14' C18' -59.0(10) . . . 7_546 ?
S1' N3' C15' N2' 88(2) . . . 10_544 ?
S1' N3' C15' C13' -164.2(8) . . . 16_556 ?
S1' N3' C15' C14' 91(2) . . . 10_544 ?
S1' N3' C15' C14' 0.00(2) . . . . ?
S1' N3' C15' C14' 163.8(8) . . . 16_556 ?
S1' N3' C15' C15' 119.7(14) . . . 7_546 ?
S1' N3' C15' C15' 27.2(7) . . . 10_544 ?
S1' N3' C15' C16' 180.00(2) . . . . ?
S1' N3' C15' C16' 126.5(7) . . . 7_546 ?
S1' N3' C15' C17' 55.1(9) . . . 7_546 ?
S1' N3' C15' C18' -52.3(16) . . . 16_556 ?
S1' C17' C18' N2' -53.6(15) 7_546 . . 7_546 ?
S1' C17' C18' N3' -54(2) 7_546 . . 16_556 ?
S1' C17' C18' C13' -139.9(8) 7_546 . . . ?
S1' C17' C18' C14' -132.6(7) 7_546 . . 16_556 ?
S1' C17' C18' C14' -107.3(11) 7_546 . . 7_546 ?
S1' C17' C18' C15' -131.3(7) 7_546 . . 16_556 ?
S1' C17' C18' C16' -103.0(11) 7_546 . . 10_544 ?
S1' C17' C18' C17' -57.5(8) 7_546 . . 10_544 ?
S1' C17' C18' C18' -58.7(8) 7_546 . . 10_544 ?
N2' S1' N2' N3' -79(3) 10_544 . . 10_544 ?
N2' S1' N2' C13' -36.8(8) 10_544 . . 7_546 ?
N2' S1' N2' C14' 10.6(2) 10_544 . . . ?
N2' S1' N2' C15' -16.4(3) 10_544 . . 10_544 ?
N2' S1' N2' C16' 19.4(5) 10_544 . . 16_556 ?
N2' S1' N2' C17' 57.3(13) 10_544 . . 16_556 ?
N2' S1' N2' C18' -60.6(14) 10_544 . . 7_546 ?
N2' S1' N3' N2' 103(3) . . . 10_544 ?
N2' S1' N3' C13' -13.3(8) . . . 16_556 ?
N2' S1' N3' C13' -116(3) 10_544 . . 16_556 ?
N2' S1' N3' C14' 28.5(6) . . . 10_544 ?
N2' S1' N3' C14' -75(3) 10_544 . . 10_544 ?
N2' S1' N3' C15' 0.001(18) . . . . ?
N2' S1' N3' C15' -103(3) 10_544 . . . ?
N2' S1' N3' C16' -57(3) 10_544 . . 7_546 ?
N2' S1' N3' C16' 46.3(12) . . . 7_546 ?
N2' S1' N3' C17' 69.5(15) . . . 7_546 ?
N2' S1' N3' C17' -34(3) 10_544 . . 7_546 ?
N2' S1' N3' C17' -124(3) 10_544 . . 16_556 ?
N2' S1' N3' C17' -20.9(4) . . . 16_556 ?
N2' S1' N3' C18' -52.3(15) . . . 16_556 ?
N2' S1' N3' C18' -155(4) 10_544 . . 16_556 ?
N2' N3' C15' C13' 107(2) 10_544 . . 16_556 ?
N2' N3' C15' C14' 2(3) 10_544 . . 10_544 ?
N2' N3' C15' C14' 75(2) 10_544 . . 16_556 ?
N2' N3' C15' C14' -88(2) 10_544 . . . ?
N2' N3' C15' C15' -61(2) 10_544 . . 10_544 ?
N2' N3' C15' C15' 31(3) 10_544 . . 7_546 ?
N2' N3' C15' C16' 38(2) 10_544 . . 7_546 ?
N2' N3' C15' C16' 92(2) 10_544 . . . ?
N2' N3' C15' C17' -33(2) 10_544 . . 7_546 ?
N2' N3' C15' C18' -141(3) 10_544 . . 16_556 ?
N2' C13' C14' N2' 131.5(9) 7_546 . . . ?
N2' C13' C14' N3' 116.0(11) 7_546 . . 10_544 ?
N2' C13' C14' C13' 78.8(11) 7_546 . . 7_546 ?
N2' C13' C14' C14' 7.0(6) 7_546 . . 7_546 ?
N2' C13' C14' C14' -20.4(10) 7_546 . . 10_544 ?
N2' C13' C14' C15' 41(2) 7_546 . . 10_544 ?
N2' C13' C14' C15' -48.5(9) 7_546 . . . ?
N2' C13' C14' C15' -32.5(8) 7_546 . . 16_556 ?
N2' C13' C14' C16' 146.1(11) 7_546 . . 16_556 ?
N2' C13' C14' C17' 175.2(18) 7_546 . . 16_556 ?
N2' C13' C14' C18' 80.4(8) 7_546 . . 7_546 ?
N2' C13' C18' S1' 37.6(11) 7_546 . . 7_546 ?
N2' C13' C18' N3' -10.5(7) 7_546 . . 16_556 ?
N2' C13' C18' C14' 110.8(8) 7_546 . . 16_556 ?
N2' C13' C18' C14' 64.3(12) 7_546 . . 7_546 ?
N2' C13' C18' C15' 100.0(7) 7_546 . . 16_556 ?
N2' C13' C18' C16' 32.8(10) 7_546 . . 10_544 ?
N2' C13' C18' C17' 33.2(10) 7_546 . . 10_544 ?
N2' C13' C18' C17' 115.5(9) 7_546 . . . ?
N2' C13' C18' C18' 72.2(11) 7_546 . . 10_544 ?
N2' C14' C15' N2' -12.5(3) . . . 10_544 ?
N2' C14' C15' N3' 0.00(3) . . . . ?
N2' C14' C15' C13' 100(7) . . . 16_556 ?
N2' C14' C15' C14' -80.47(5) . . . 10_544 ?
N2' C14' C15' C14' -172.5 . . . 16_556 ?
N2' C14' C15' C15' -83.0 . . . 10_544 ?
N2' C14' C15' C15' -143.6(10) . . . 7_546 ?
N2' C14' C15' C16' -80(2) . . . 7_546 ?
N2' C14' C15' C16' 180.0 . . . . ?
N2' C14' C15' C17' -31.1(6) . . . 7_546 ?
N2' C14' C15' C18' 25.0(4) . . . 16_556 ?
N2' C15' C16' N2' -129.2(13) 10_544 . . 16_556 ?
N2' C15' C16' N3' -115.2(13) 10_544 . . 7_546 ?
N2' C15' C16' C12' -21.8(8) 10_544 . . 10_544 ?
N2' C15' C16' C13' -66.8(13) 10_544 . . 10_544 ?
N2' C15' C16' C13' 31.7(9) 10_544 . . 16_556 ?
N2' C15' C16' C14' -66.8(18) 10_544 . . 10_544 ?
N2' C15' C16' C14' -149.7(5) 10_544 . . 16_556 ?
N2' C15' C16' C15' -109.1(12) 10_544 . . 7_546 ?
N2' C15' C16' C16' -35.3(9) 10_544 . . 7_546 ?
N2' C15' C16' C17' -165.8(4) 10_544 . . . ?
N2' C15' C16' C18' -113.2(11) 10_544 . . 10_544 ?
N2' C16' C17' S1' -50.3(12) 16_556 . . 7_546 ?
N2' C16' C17' N3' -15.5(7) 16_556 . . 7_546 ?
N2' C16' C17' N3' -117.4(12) 16_556 . . 16_556 ?
N2' C16' C17' C13' -46.7(13) 16_556 . . 10_544 ?
N2' C16' C17' C14' -120.1(12) 16_556 . . 16_556 ?
N2' C16' C17' C15' -129.7(12) 16_556 . . 16_556 ?
N2' C16' C17' C15' -84.7(17) 16_556 . . 7_546 ?
N2' C16' C17' C17' -88.0(13) 16_556 . . 10_544 ?
N2' C16' C17' C18' -135.7(12) 16_556 . . . ?
N2' C16' C17' C18' -46.3(10) 16_556 . . 10_544 ?
N2' C17' C18' S1' 53(3) 16_556 . . 7_546 ?
N2' C17' C18' N2' 0(2) 16_556 . . 7_546 ?
N2' C17' C18' N3' -1(3) 16_556 . . 16_556 ?
N2' C17' C18' C13' -86(3) 16_556 . . . ?
N2' C17' C18' C14' -54(3) 16_556 . . 7_546 ?
N2' C17' C18' C14' -79(3) 16_556 . . 16_556 ?
N2' C17' C18' C15' -78(3) 16_556 . . 16_556 ?
N2' C17' C18' C16' -50(3) 16_556 . . 10_544 ?
N2' C17' C18' C17' -4(3) 16_556 . . 10_544 ?
N2' C17' C18' C18' -5(3) 16_556 . . 10_544 ?
N3' S1' N2' N3' -89(3) . . . 10_544 ?
N3' S1' N2' C13' 42(3) 10_544 . . 7_546 ?
N3' S1' N2' C13' -47.4(9) . . . 7_546 ?
N3' S1' N2' C14' -0.001(18) . . . . ?
N3' S1' N2' C14' 89(3) 10_544 . . . ?
N3' S1' N2' C15' 63(3) 10_544 . . 10_544 ?
N3' S1' N2' C15' -27.0(5) . . . 10_544 ?
N3' S1' N2' C16' 98(3) 10_544 . . 16_556 ?
N3' S1' N2' C16' 8.8(5) . . . 16_556 ?
N3' S1' N2' C17' 136(3) 10_544 . . 16_556 ?
N3' S1' N2' C17' 46.7(13) . . . 16_556 ?
N3' S1' N2' C18' 18(3) 10_544 . . 7_546 ?
N3' S1' N2' C18' -71.2(14) . . . 7_546 ?
N3' S1' N3' N2' 92(3) 10_544 . . 10_544 ?
N3' S1' N3' C13' -24.1(8) 10_544 . . 16_556 ?
N3' S1' N3' C14' 17.8(4) 10_544 . . 10_544 ?
N3' S1' N3' C15' -10.8(2) 10_544 . . . ?
N3' S1' N3' C16' 35.5(10) 10_544 . . 7_546 ?
N3' S1' N3' C17' -31.6(5) 10_544 . . 16_556 ?
N3' S1' N3' C17' 58.8(14) 10_544 . . 7_546 ?
N3' S1' N3' C18' -63.1(15) 10_544 . . 16_556 ?
N3' N2' C14' C13' -95(2) 10_544 . . . ?
N3' N2' C14' C13' -41(2) 10_544 . . 7_546 ?
N3' N2' C14' C14' -32(2) 10_544 . . 7_546 ?
N3' N2' C14' C14' 60(2) 10_544 . . 10_544 ?
N3' N2' C14' C15' -71(3) 10_544 . . 16_556 ?
N3' N2' C14' C15' 2(3) 10_544 . . 10_544 ?
N3' N2' C14' C15' 85(2) 10_544 . . . ?
N3' N2' C14' C16' -108(2) 10_544 . . 16_556 ?
N3' N2' C14' C17' 130(2) 10_544 . . 16_556 ?
N3' N2' C14' C18' 26(2) 10_544 . . 7_546 ?
N3' C13' C14' N2' 144.6(8) 16_556 . . . ?
N3' C13' C14' N3' 129.1(9) 16_556 . . 10_544 ?
N3' C13' C14' C13' 91.9(11) 16_556 . . 7_546 ?
N3' C13' C14' C14' 20.1(6) 16_556 . . 7_546 ?
N3' C13' C14' C14' -7.2(10) 16_556 . . 10_544 ?
N3' C13' C14' C15' 54(2) 16_556 . . 10_544 ?
N3' C13' C14' C15' -35.4(8) 16_556 . . . ?
N3' C13' C14' C15' -19.4(7) 16_556 . . 16_556 ?
N3' C13' C14' C16' 159.2(9) 16_556 . . 16_556 ?
N3' C13' C14' C17' -171.6(18) 16_556 . . 16_556 ?
N3' C13' C14' C18' 93.5(8) 16_556 . . 7_546 ?
N3' C13' C18' S1' 48.2(10) 16_556 . . 7_546 ?
N3' C13' C18' N2' 10.5(7) 16_556 . . 7_546 ?
N3' C13' C18' C14' 121.3(11) 16_556 . . 16_556 ?
N3' C13' C18' C14' 74.9(15) 16_556 . . 7_546 ?
N3' C13' C18' C15' 110.5(10) 16_556 . . 16_556 ?
N3' C13' C18' C16' 43.3(10) 16_556 . . 10_544 ?
N3' C13' C18' C17' 126.1(12) 16_556 . . . ?
N3' C13' C18' C17' 43.8(9) 16_556 . . 10_544 ?
N3' C13' C18' C18' 82.7(12) 16_556 . . 10_544 ?
N3' C14' C15' N2' 0.9(5) 10_544 . . 10_544 ?
N3' C14' C15' N3' 13.4(3) 10_544 . . . ?
N3' C14' C15' C13' 114(7) 10_544 . . 16_556 ?
N3' C14' C15' C14' -67.1(3) 10_544 . . 10_544 ?
N3' C14' C15' C14' -159.1(3) 10_544 . . 16_556 ?
N3' C14' C15' C15' -69.6(4) 10_544 . . 10_544 ?
N3' C14' C15' C15' -130.2(12) 10_544 . . 7_546 ?
N3' C14' C15' C16' -166.6(3) 10_544 . . . ?
N3' C14' C15' C16' -67(2) 10_544 . . 7_546 ?
N3' C14' C15' C17' -17.7(7) 10_544 . . 7_546 ?
N3' C14' C15' C18' 38.4(5) 10_544 . . 16_556 ?
N3' C15' C16' N2' -143.5(11) . . . 16_556 ?
N3' C15' C16' N3' -129.4(11) . . . 7_546 ?
N3' C15' C16' C12' -36.1(9) . . . 10_544 ?
N3' C15' C16' C13' 17.4(8) . . . 16_556 ?
N3' C15' C16' C13' -81.0(13) . . . 10_544 ?
N3' C15' C16' C14' -81(2) . . . 10_544 ?
N3' C15' C16' C14' -164.0(5) . . . 16_556 ?
N3' C15' C16' C15' -123.3(10) . . . 7_546 ?
N3' C15' C16' C16' -49.5(9) . . . 7_546 ?
N3' C15' C16' C17' 180.0 . . . . ?
N3' C15' C16' C18' -127.4(9) . . . 10_544 ?
N3' C16' C17' S1' -34.8(12) 7_546 . . 7_546 ?
N3' C16' C17' N2' 15.5(7) 7_546 . . 16_556 ?
N3' C16' C17' N3' -101.9(10) 7_546 . . 16_556 ?
N3' C16' C17' C13' -31.2(12) 7_546 . . 10_544 ?
N3' C16' C17' C14' -104.6(10) 7_546 . . 16_556 ?
N3' C16' C17' C15' -114.3(10) 7_546 . . 16_556 ?
N3' C16' C17' C15' -69.3(15) 7_546 . . 7_546 ?
N3' C16' C17' C17' -72.5(12) 7_546 . . 10_544 ?
N3' C16' C17' C18' -120.3(10) 7_546 . . . ?
N3' C16' C17' C18' -30.8(10) 7_546 . . 10_544 ?
N3' C17' C18' S1' 57.2(17) 7_546 . . 7_546 ?
N3' C17' C18' S1' 54(2) 16_556 . . 7_546 ?
N3' C17' C18' N2' 0.5(17) 16_556 . . 7_546 ?
N3' C17' C18' N2' 4(2) 7_546 . . 7_546 ?
N3' C17' C18' N3' 3.1(17) 7_546 . . 16_556 ?
N3' C17' C18' C13' -86(3) 16_556 . . . ?
N3' C17' C18' C13' -82.7(19) 7_546 . . . ?
N3' C17' C18' C14' -75.4(16) 7_546 . . 16_556 ?
N3' C17' C18' C14' -53(2) 16_556 . . 7_546 ?
N3' C17' C18' C14' -78(2) 16_556 . . 16_556 ?
N3' C17' C18' C14' -50.1(17) 7_546 . . 7_546 ?
N3' C17' C18' C15' -74.1(17) 7_546 . . 16_556 ?
N3' C17' C18' C15' -77(2) 16_556 . . 16_556 ?
N3' C17' C18' C16' -45.8(19) 7_546 . . 10_544 ?
N3' C17' C18' C16' -49(3) 16_556 . . 10_544 ?
N3' C17' C18' C17' -3(3) 16_556 . . 10_544 ?
N3' C17' C18' C17' -0.3(19) 7_546 . . 10_544 ?
N3' C17' C18' C18' -1.5(19) 7_546 . . 10_544 ?
N3' C17' C18' C18' -5(3) 16_556 . . 10_544 ?
C12' C11' C12' C11' -114(17) 7_546 . . 7_546 ?
C12' C11' C12' C13' 16(5) 7_546 . . . ?
C12' C11' C12' C16' -15(4) 7_546 . . 10_544 ?
C12' C11' C12' C16' 32(3) 7_546 . . 16_556 ?
C12' C12' C13' N2' -113.0(16) 7_546 . . 7_546 ?
C12' C12' C13' N3' -124.2(15) 7_546 . . 16_556 ?
C12' C12' C13' C13' -2.5(14) 7_546 . . 7_546 ?
C12' C12' C13' C14' 30.9(13) 7_546 . . . ?
C12' C12' C13' C14' -56(3) 7_546 . . 7_546 ?
C12' C12' C13' C15' 3.2(16) 7_546 . . 10_544 ?
C12' C12' C13' C15' -70(12) 7_546 . . 16_556 ?
C12' C12' C13' C16' 37.8(13) 7_546 . . 16_556 ?
C12' C12' C13' C16' -52.8(14) 7_546 . . 10_544 ?
C12' C12' C13' C17' -98.3(19) 7_546 . . 10_544 ?
C12' C12' C13' C18' -149.1(13) 7_546 . . . ?
C12' C13' C14' N2' 0.00(4) . . . . ?
C12' C13' C14' N3' -15.5(4) . . . 10_544 ?
C12' C13' C14' C13' -52.7(7) . . . 7_546 ?
C12' C13' C14' C14' -151.8(8) . . . 10_544 ?
C12' C13' C14' C14' -124.5(8) . . . 7_546 ?
C12' C13' C14' C15' -91(2) . . . 10_544 ?
C12' C13' C14' C15' 180.0 . . . . ?
C12' C13' C14' C15' -164.0(4) . . . 16_556 ?
C12' C13' C14' C16' 14.6(6) . . . 16_556 ?
C12' C13' C14' C17' 43.8(17) . . . 16_556 ?
C12' C13' C14' C18' -51.1(6) . . . 7_546 ?
C12' C13' C18' S1' 102.1(15) . . . 7_546 ?
C12' C13' C18' N2' 64.5(9) . . . 7_546 ?
C12' C13' C18' N3' 53.9(12) . . . 16_556 ?
C12' C13' C18' C14' 175.23(17) . . . 16_556 ?
C12' C13' C18' C14' 128.8(8) . . . 7_546 ?
C12' C13' C18' C15' 164.4(7) . . . 16_556 ?
C12' C13' C18' C16' 97.3(11) . . . 10_544 ?
C12' C13' C18' C17' 97.7(11) . . . 10_544 ?
C12' C13' C18' C17' 180.0 . . . . ?
C12' C13' C18' C18' 136.6(8) . . . 10_544 ?
C12' C16' C17' S1' -56.4(16) 10_544 . . 7_546 ?
C12' C16' C17' N2' -6.1(9) 10_544 . . 16_556 ?
C12' C16' C17' N3' -123.5(10) 10_544 . . 16_556 ?
C12' C16' C17' N3' -21.6(8) 10_544 . . 7_546 ?
C12' C16' C17' C13' -52.8(9) 10_544 . . 10_544 ?
C12' C16' C17' C14' -126.2(9) 10_544 . . 16_556 ?
C12' C16' C17' C15' -135.9(8) 10_544 . . 16_556 ?
C12' C16' C17' C15' -90.9(14) 10_544 . . 7_546 ?
C12' C16' C17' C17' -94.1(12) 10_544 . . 10_544 ?
C12' C16' C17' C18' -52.4(12) 10_544 . . 10_544 ?
C12' C16' C17' C18' -141.9(7) 10_544 . . . ?
C13' N2' C14' N3' 41(2) 7_546 . . 10_544 ?
C13' N2' C14' C13' -54.5(8) 7_546 . . . ?
C13' N2' C14' C14' 100.4(10) 7_546 . . 10_544 ?
C13' N2' C14' C14' 8.5(8) 7_546 . . 7_546 ?
C13' N2' C14' C15' -30.7(16) 7_546 . . 16_556 ?
C13' N2' C14' C15' 125.5(8) 7_546 . . . ?
C13' N2' C14' C15' 42.7(19) 7_546 . . 10_544 ?
C13' N2' C14' C16' -67.8(15) 7_546 . . 16_556 ?
C13' N2' C14' C17' 170.3(17) 7_546 . . 16_556 ?
C13' N2' C14' C18' 66.5(13) 7_546 . . 7_546 ?
C13' N3' C15' N2' -107(2) 16_556 . . 10_544 ?
C13' N3' C15' C14' -32.0(13) 16_556 . . 16_556 ?
C13' N3' C15' C14' -105(2) 16_556 . . 10_544 ?
C13' N3' C15' C14' 164.2(8) 16_556 . . . ?
C13' N3' C15' C15' -168.6(10) 16_556 . . 10_544 ?
C13' N3' C15' C15' -76.1(17) 16_556 . . 7_546 ?
C13' N3' C15' C16' -69.3(10) 16_556 . . 7_546 ?
C13' N3' C15' C16' -15.8(8) 16_556 . . . ?
C13' N3' C15' C17' -140.7(14) 16_556 . . 7_546 ?
C13' N3' C15' C18' 111.9(15) 16_556 . . 16_556 ?
C13' C13' C14' N2' 52.7(7) 7_546 . . . ?
C13' C13' C14' N3' 37.2(7) 7_546 . . 10_544 ?
C13' C13' C14' C14' -99.1(11) 7_546 . . 10_544 ?
C13' C13' C14' C14' -71.8(10) 7_546 . . 7_546 ?
C13' C13' C14' C15' -111.3(8) 7_546 . . 16_556 ?
C13' C13' C14' C15' -38(2) 7_546 . . 10_544 ?
C13' C13' C14' C15' -127.3(7) 7_546 . . . ?
C13' C13' C14' C16' 67.3(9) 7_546 . . 16_556 ?
C13' C13' C14' C17' 96.5(19) 7_546 . . 16_556 ?
C13' C13' C14' C18' 1.6(4) 7_546 . . 7_546 ?
C13' C13' C18' S1' -25(2) 7_546 . . 7_546 ?
C13' C13' C18' N2' -62.7(15) 7_546 . . 7_546 ?
C13' C13' C18' N3' -73.3(18) 7_546 . . 16_556 ?
C13' C13' C18' C14' 1.6(6) 7_546 . . 7_546 ?
C13' C13' C18' C14' 48.0(11) 7_546 . . 16_556 ?
C13' C13' C18' C15' 37.3(9) 7_546 . . 16_556 ?
C13' C13' C18' C16' -29.9(16) 7_546 . . 10_544 ?
C13' C13' C18' C17' -29.5(19) 7_546 . . 10_544 ?
C13' C13' C18' C17' 52.8(11) 7_546 . . . ?
C13' C13' C18' C18' 9.4(14) 7_546 . . 10_544 ?
C13' C14' C15' N2' 167.5(3) . . . 10_544 ?
C13' C14' C15' N2' 72(2) 7_546 . . 10_544 ?
C13' C14' C15' N3' 180.0 . . . . ?
C13' C14' C15' N3' 84(2) 7_546 . . . ?
C13' C14' C15' C13' -176(8) 7_546 . . 16_556 ?
C13' C14' C15' C13' -80(7) . . . 16_556 ?
C13' C14' C15' C14' -88(2) 7_546 . . 16_556 ?
C13' C14' C15' C14' 99.5 . . . 10_544 ?
C13' C14' C15' C14' 4(2) 7_546 . . 10_544 ?
C13' C14' C15' C14' 7.5 . . . 16_556 ?
C13' C14' C15' C15' -59(2) 7_546 . . 7_546 ?
C13' C14' C15' C15' 1(2) 7_546 . . 10_544 ?
C13' C14' C15' C15' 36.4(10) . . . 7_546 ?
C13' C14' C15' C15' 97.0 . . . 10_544 ?
C13' C14' C15' C16' -96(2) 7_546 . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C13' C14' C15' C16' 4(3) 7_546 . . 7_546 ?
C13' C14' C15' C16' 100(2) . . . 7_546 ?
C13' C14' C15' C17' 149.0(6) . . . 7_546 ?
C13' C14' C15' C17' 53.2(19) 7_546 . . 7_546 ?
C13' C14' C15' C18' 109(2) 7_546 . . 16_556 ?
C13' C14' C15' C18' -155.0(4) . . . 16_556 ?
C13' C15' C16' N2' -160.9(16) 16_556 . . 16_556 ?
C13' C15' C16' N3' -146.9(15) 16_556 . . 7_546 ?
C13' C15' C16' C12' -53.5(12) 16_556 . . 10_544 ?
C13' C15' C16' C13' -98.5(17) 16_556 . . 10_544 ?
C13' C15' C16' C14' 178.6(11) 16_556 . . 16_556 ?
C13' C15' C16' C14' -98(2) 16_556 . . 10_544 ?
C13' C15' C16' C15' -140.7(13) 16_556 . . 7_546 ?
C13' C15' C16' C16' -66.9(11) 16_556 . . 7_546 ?
C13' C15' C16' C17' 162.6(8) 16_556 . . . ?
C13' C15' C16' C18' -144.9(13) 16_556 . . 10_544 ?
C13' C16' C17' S1' -3.5(18) 10_544 . . 7_546 ?
C13' C16' C17' S1' 105.8(19) 16_556 . . 7_546 ?
C13' C16' C17' N2' 46.7(13) 10_544 . . 16_556 ?
C13' C16' C17' N2' 156(2) 16_556 . . 16_556 ?
C13' C16' C17' N3' 140.6(18) 16_556 . . 7_546 ?
C13' C16' C17' N3' 31.2(12) 10_544 . . 7_546 ?
C13' C16' C17' N3' -70.6(12) 10_544 . . 16_556 ?
C13' C16' C17' N3' 38.7(13) 16_556 . . 16_556 ?
C13' C16' C17' C13' 109(2) 16_556 . . 10_544 ?
C13' C16' C17' C14' 36.0(16) 16_556 . . 16_556 ?
C13' C16' C17' C14' -73.4(9) 10_544 . . 16_556 ?
C13' C16' C17' C15' 26.3(11) 16_556 . . 16_556 ?
C13' C16' C17' C15' -83.0(11) 10_544 . . 16_556 ?
C13' C16' C17' C15' 71.3(14) 16_556 . . 7_546 ?
C13' C16' C17' C15' -38.0(14) 10_544 . . 7_546 ?
C13' C16' C17' C17' 68.1(15) 16_556 . . 10_544 ?
C13' C16' C17' C17' -41.2(12) 10_544 . . 10_544 ?
C13' C16' C17' C18' 20.4(10) 16_556 . . . ?
C13' C16' C17' C18' -89.0(12) 10_544 . . . ?
C13' C16' C17' C18' 109.8(18) 16_556 . . 10_544 ?
C13' C16' C17' C18' 0.4(13) 10_544 . . 10_544 ?
C13' C17' C18' S1' 104.4(12) 10_544 . . 7_546 ?
C13' C17' C18' N2' 51(2) 10_544 . . 7_546 ?
C13' C17' C18' N3' 50(3) 10_544 . . 16_556 ?
C13' C17' C18' C13' -35.4(6) 10_544 . . . ?
C13' C17' C18' C14' -2.9(9) 10_544 . . 7_546 ?
C13' C17' C18' C14' -28.2(6) 10_544 . . 16_556 ?
C13' C17' C18' C15' -26.8(8) 10_544 . . 16_556 ?
C13' C17' C18' C16' 1.4(5) 10_544 . . 10_544 ?
C13' C17' C18' C17' 47.0(6) 10_544 . . 10_544 ?
C13' C17' C18' C18' 45.7(6) 10_544 . . 10_544 ?
C14' N3' C15' N2' -2(3) 10_544 . . 10_544 ?
C14' N3' C15' C13' 105(2) 10_544 . . 16_556 ?
C14' N3' C15' C14' -91(2) 10_544 . . . ?
C14' N3' C15' C14' 73.2(12) 10_544 . . 16_556 ?
C14' N3' C15' C15' 29.1(14) 10_544 . . 7_546 ?
C14' N3' C15' C15' -63.3(15) 10_544 . . 10_544 ?
C14' N3' C15' C16' 36(2) 10_544 . . 7_546 ?
C14' N3' C15' C16' 89.4(19) 10_544 . . . ?
C14' N3' C15' C17' -35(3) 10_544 . . 7_546 ?
C14' N3' C15' C18' -143(3) 10_544 . . 16_556 ?
C14' C13' C14' N2' 124.5(8) 7_546 . . . ?
C14' C13' C14' N3' 108.9(11) 7_546 . . 10_544 ?
C14' C13' C14' C13' 71.8(10) 7_546 . . 7_546 ?
C14' C13' C14' C14' -27.4(8) 7_546 . . 10_544 ?
C14' C13' C14' C15' 34(2) 7_546 . . 10_544 ?
C14' C13' C14' C15' -55.5(8) 7_546 . . . ?
C14' C13' C14' C15' -39.5(9) 7_546 . . 16_556 ?
C14' C13' C14' C16' 139.1(9) 7_546 . . 16_556 ?
C14' C13' C14' C17' 168.2(19) 7_546 . . 16_556 ?
C14' C13' C14' C18' 73.4(7) 7_546 . . 7_546 ?
C14' C13' C18' S1' -26.7(16) 7_546 . . 7_546 ?
C14' C13' C18' S1' -77.9(15) . . . 7_546 ?
C14' C13' C18' N2' -64.3(12) 7_546 . . 7_546 ?
C14' C13' C18' N2' -115.5(9) . . . 7_546 ?
C14' C13' C18' N3' -74.9(15) 7_546 . . 16_556 ?
C14' C13' C18' N3' -126.1(12) . . . 16_556 ?
C14' C13' C18' C14' 46.4(7) 7_546 . . 16_556 ?
C14' C13' C18' C14' -51.2(8) . . . 7_546 ?
C14' C13' C18' C14' -4.77(16) . . . 16_556 ?
C14' C13' C18' C15' 35.7(6) 7_546 . . 16_556 ?
C14' C13' C18' C15' -15.6(7) . . . 16_556 ?
C14' C13' C18' C16' -82.7(11) . . . 10_544 ?
C14' C13' C18' C16' -31.5(13) 7_546 . . 10_544 ?
C14' C13' C18' C17' 0.0 . . . . ?
C14' C13' C18' C17' -31.1(15) 7_546 . . 10_544 ?
C14' C13' C18' C17' 51.2(8) 7_546 . . . ?
C14' C13' C18' C17' -82.3(11) . . . 10_544 ?
C14' C13' C18' C18' 7.8(10) 7_546 . . 10_544 ?
C14' C13' C18' C18' -43.4(8) . . . 10_544 ?
C14' C14' C15' N2' 130.6(10) 7_546 . . 10_544 ?
C14' C14' C15' N2' 67.9(3) 10_544 . . 10_544 ?
C14' C14' C15' N3' 80.5 10_544 . . . ?
C14' C14' C15' N3' 143.1(8) 7_546 . . . ?
C14' C14' C15' C13' -117(7) 7_546 . . 16_556 ?
C14' C14' C15' C13' -179(100) 10_544 . . 16_556 ?
C14' C14' C15' C14' -92.1 10_544 . . 16_556 ?
C14' C14' C15' C14' -29.4(9) 7_546 . . 16_556 ?
C14' C14' C15' C14' 62.6(9) 7_546 . . 10_544 ?
C14' C14' C15' C15' 60.0(8) 7_546 . . 10_544 ?
C14' C14' C15' C15' -63.1(10) 10_544 . . 7_546 ?
C14' C14' C15' C15' -2.6 10_544 . . 10_544 ?
C14' C14' C15' C15' -0.5(6) 7_546 . . 7_546 ?
C14' C14' C15' C16' -99.5 10_544 . . . ?
C14' C14' C15' C16' -36.9(8) 7_546 . . . ?
C14' C14' C15' C16' 0(2) 10_544 . . 7_546 ?
C14' C14' C15' C16' 63(2) 7_546 . . 7_546 ?
C14' C14' C15' C17' 112.0(9) 7_546 . . 7_546 ?
C14' C14' C15' C17' 49.4(6) 10_544 . . 7_546 ?
C14' C14' C15' C18' 168.1(10) 7_546 . . 16_556 ?
C14' C14' C15' C18' 105.5(4) 10_544 . . 16_556 ?
C14' C15' C16' N2' 36.5(11) . . . 16_556 ?
C14' C15' C16' N2' -62(2) 10_544 . . 16_556 ?
C14' C15' C16' N2' 20.5(10) 16_556 . . 16_556 ?
C14' C15' C16' N3' -48(2) 10_544 . . 7_546 ?
C14' C15' C16' N3' 50.6(11) . . . 7_546 ?
C14' C15' C16' N3' 34.5(10) 16_556 . . 7_546 ?
C14' C15' C16' C12' 143.9(9) . . . 10_544 ?
C14' C15' C16' C12' 45(2) 10_544 . . 10_544 ?
C14' C15' C16' C12' 127.9(8) 16_556 . . 10_544 ?
C14' C15' C16' C13' -162.6(8) . . . 16_556 ?
C14' C15' C16' C13' 82.9(9) 16_556 . . 10_544 ?
C14' C15' C16' C13' 0(2) 10_544 . . 10_544 ?
C14' C15' C16' C13' 98(2) 10_544 . . 16_556 ?
C14' C15' C16' C13' 99.0(13) . . . 10_544 ?
C14' C15' C16' C13' -178.6(11) 16_556 . . 16_556 ?
C14' C15' C16' C14' -82.9(17) 10_544 . . 16_556 ?
C14' C15' C16' C14' 99(2) . . . 10_544 ?
C14' C15' C16' C14' 16.0(5) . . . 16_556 ?
C14' C15' C16' C14' 82.9(17) 16_556 . . 10_544 ?
C14' C15' C16' C15' 40.7(11) 16_556 . . 7_546 ?
C14' C15' C16' C15' 56.7(9) . . . 7_546 ?
C14' C15' C16' C15' -42(2) 10_544 . . 7_546 ?
C14' C15' C16' C16' 114.5(10) 16_556 . . 7_546 ?
C14' C15' C16' C16' 32(2) 10_544 . . 7_546 ?
C14' C15' C16' C16' 130.5(9) . . . 7_546 ?
C14' C15' C16' C17' -16.0(5) 16_556 . . . ?
C14' C15' C16' C17' 0.0 . . . . ?
C14' C15' C16' C17' -99(2) 10_544 . . . ?
C14' C15' C16' C18' 52.6(9) . . . 10_544 ?
C14' C15' C16' C18' 36.5(7) 16_556 . . 10_544 ?
C14' C15' C16' C18' -46(2) 10_544 . . 10_544 ?
C14' C16' C17' S1' 57.6(16) 10_544 . . 7_546 ?
C14' C16' C17' S1' 69.9(14) 16_556 . . 7_546 ?
C14' C16' C17' N2' 120.1(12) 16_556 . . 16_556 ?
C14' C16' C17' N2' 107.8(16) 10_544 . . 16_556 ?
C14' C16' C17' N3' 2.8(8) 16_556 . . 16_556 ?
C14' C16' C17' N3' 104.6(10) 16_556 . . 7_546 ?
C14' C16' C17' N3' 92.4(14) 10_544 . . 7_546 ?
C14' C16' C17' N3' -9.5(6) 10_544 . . 16_556 ?
C14' C16' C17' C13' 61.1(10) 10_544 . . 10_544 ?
C14' C16' C17' C13' 73.4(9) 16_556 . . 10_544 ?
C14' C16' C17' C14' -12.3(8) 10_544 . . 16_556 ?
C14' C16' C17' C15' -9.6(7) 16_556 . . 16_556 ?
C14' C16' C17' C15' 23.1(7) 10_544 . . 7_546 ?
C14' C16' C17' C15' 35.4(7) 16_556 . . 7_546 ?
C14' C16' C17' C15' -21.9(6) 10_544 . . 16_556 ?
C14' C16' C17' C17' 32.2(10) 16_556 . . 10_544 ?
C14' C16' C17' C17' 19.9(7) 10_544 . . 10_544 ?
C14' C16' C17' C18' 61.6(13) 10_544 . . 10_544 ?
C14' C16' C17' C18' -27.9(6) 10_544 . . . ?
C14' C16' C17' C18' -15.6(8) 16_556 . . . ?
C14' C16' C17' C18' 73.8(13) 16_556 . . 10_544 ?
C14' C17' C18' S1' 132.6(7) 16_556 . . 7_546 ?
C14' C17' C18' N2' 79.0(15) 16_556 . . 7_546 ?
C14' C17' C18' N3' 78(2) 16_556 . . 16_556 ?
C14' C17' C18' C13' -7.3(3) 16_556 . . . ?
C14' C17' C18' C14' 25.3(6) 16_556 . . 7_546 ?
C14' C17' C18' C15' 1.3(3) 16_556 . . 16_556 ?
C14' C17' C18' C16' 29.5(5) 16_556 . . 10_544 ?
C14' C17' C18' C17' 75.1(3) 16_556 . . 10_544 ?
C14' C17' C18' C18' 73.9(3) 16_556 . . 10_544 ?
C15' N2' C14' N3' -2(3) 10_544 . . 10_544 ?
C15' N2' C14' C13' -42.7(19) 10_544 . . 7_546 ?
C15' N2' C14' C13' -97(2) 10_544 . . . ?
C15' N2' C14' C14' 57.7(15) 10_544 . . 10_544 ?
C15' N2' C14' C14' -34.2(15) 10_544 . . 7_546 ?
C15' N2' C14' C15' -73.3(7) 10_544 . . 16_556 ?
C15' N2' C14' C15' 83(2) 10_544 . . . ?
C15' N2' C14' C16' -110(3) 10_544 . . 16_556 ?
C15' N2' C14' C17' 128(3) 10_544 . . 16_556 ?
C15' N2' C14' C18' 24(3) 10_544 . . 7_546 ?
C15' C13' C14' N2' 164.0(4) 16_556 . . . ?
C15' C13' C14' N2' 90.7(19) 10_544 . . . ?
C15' C13' C14' N3' 148.5(5) 16_556 . . 10_544 ?
C15' C13' C14' N3' 75.2(18) 10_544 . . 10_544 ?
C15' C13' C14' C13' 111.3(8) 16_556 . . 7_546 ?
C15' C13' C14' C13' 38(2) 10_544 . . 7_546 ?
C15' C13' C14' C14' -34(2) 10_544 . . 7_546 ?
C15' C13' C14' C14' 12.2(7) 16_556 . . 10_544 ?
C15' C13' C14' C14' 39.5(9) 16_556 . . 7_546 ?
C15' C13' C14' C14' -61.1(15) 10_544 . . 10_544 ?
C15' C13' C14' C15' -73.3(17) 10_544 . . 16_556 ?
C15' C13' C14' C15' 73.3(17) 16_556 . . 10_544 ?
C15' C13' C14' C15' -89(2) 10_544 . . . ?
C15' C13' C14' C15' -16.0(4) 16_556 . . . ?
C15' C13' C14' C16' 178.6(9) 16_556 . . 16_556 ?
C15' C13' C14' C16' 105(3) 10_544 . . 16_556 ?
C15' C13' C14' C17' 134(4) 10_544 . . 16_556 ?
C15' C13' C14' C17' -152.2(19) 16_556 . . 16_556 ?
C15' C13' C14' C18' 40(2) 10_544 . . 7_546 ?
C15' C13' C14' C18' 112.9(7) 16_556 . . 7_546 ?
C15' C13' C18' S1' -51.4(16) 10_544 . . 7_546 ?
C15' C13' C18' S1' -62.4(13) 16_556 . . 7_546 ?
C15' C13' C18' N2' -89.0(11) 10_544 . . 7_546 ?
C15' C13' C18' N2' -100.0(7) 16_556 . . 7_546 ?
C15' C13' C18' N3' -110.5(10) 16_556 . . 16_556 ?
C15' C13' C18' N3' -99.5(14) 10_544 . . 16_556 ?
C15' C13' C18' C14' -35.7(6) 16_556 . . 7_546 ?
C15' C13' C18' C14' -24.7(7) 10_544 . . 7_546 ?
C15' C13' C18' C14' 21.8(6) 10_544 . . 16_556 ?
C15' C13' C18' C14' 10.8(6) 16_556 . . 16_556 ?
C15' C13' C18' C15' 11.0(7) 10_544 . . 16_556 ?
C15' C13' C18' C16' -56.2(9) 10_544 . . 10_544 ?
C15' C13' C18' C16' -67.2(9) 16_556 . . 10_544 ?
C15' C13' C18' C17' 15.6(7) 16_556 . . . ?
C15' C13' C18' C17' 26.6(5) 10_544 . . . ?
C15' C13' C18' C17' -55.7(12) 10_544 . . 10_544 ?
C15' C13' C18' C17' -66.7(11) 16_556 . . 10_544 ?
C15' C13' C18' C18' -27.8(9) 16_556 . . 10_544 ?
C15' C13' C18' C18' -16.8(6) 10_544 . . 10_544 ?
C15' C14' C15' N2' 70.5(3) 10_544 . . 10_544 ?
C15' C14' C15' N2' 158.6(3) 16_556 . . 10_544 ?
C15' C14' C15' N3' 83.0 10_544 . . . ?
C15' C14' C15' N3' 171.1 16_556 . . . ?
C15' C14' C15' C13' -177(7) 10_544 . . 16_556 ?
C15' C14' C15' C13' -89(7) 16_556 . . 16_556 ?
C15' C14' C15' C14' -1.4 16_556 . . 16_556 ?
C15' C14' C15' C14' 2.6 10_544 . . 10_544 ?
C15' C14' C15' C14' -89.5 10_544 . . 16_556 ?
C15' C14' C15' C14' 90.7 16_556 . . 10_544 ?
C15' C14' C15' C15' 88.1 16_556 . . 10_544 ?
C15' C14' C15' C15' -60.5(10) 10_544 . . 7_546 ?
C15' C14' C15' C15' 27.5(10) 16_556 . . 7_546 ?
C15' C14' C15' C16' -8.9 16_556 . . . ?
C15' C14' C15' C16' -97.0 10_544 . . . ?
C15' C14' C15' C16' 3(2) 10_544 . . 7_546 ?
C15' C14' C15' C16' 91(2) 16_556 . . 7_546 ?
C15' C14' C15' C17' 140.1(6) 16_556 . . 7_546 ?
C15' C14' C15' C17' 52.0(6) 10_544 . . 7_546 ?
C15' C14' C15' C18' 108.1(4) 10_544 . . 16_556 ?
C15' C14' C15' C18' -163.8(4) 16_556 . . 16_556 ?
C15' C15' C16' N2' -20.2(6) 7_546 . . 16_556 ?
C15' C15' C16' N2' 6.5(11) 10_544 . . 16_556 ?
C15' C15' C16' N3' 20.6(11) 10_544 . . 7_546 ?
C15' C15' C16' N3' -6.1(7) 7_546 . . 7_546 ?
C15' C15' C16' C12' 113.9(12) 10_544 . . 10_544 ?
C15' C15' C16' C12' 87.2(14) 7_546 . . 10_544 ?
C15' C15' C16' C13' 167.4(10) 10_544 . . 16_556 ?
C15' C15' C16' C13' 42.3(15) 7_546 . . 10_544 ?
C15' C15' C16' C13' 69.0(13) 10_544 . . 10_544 ?
C15' C15' C16' C13' 140.7(13) 7_546 . . 16_556 ?
C15' C15' C16' C14' 42(2) 7_546 . . 10_544 ?
C15' C15' C16' C14' -14.0(6) 10_544 . . 16_556 ?
C15' C15' C16' C14' -40.7(11) 7_546 . . 16_556 ?
C15' C15' C16' C14' 68.9(15) 10_544 . . 10_544 ?
C15' C15' C16' C15' 26.7(10) 10_544 . . 7_546 ?
C15' C15' C16' C16' 100.5(13) 10_544 . . 7_546 ?
C15' C15' C16' C16' 73.8(13) 7_546 . . 7_546 ?
C15' C15' C16' C17' -30.0(7) 10_544 . . . ?
C15' C15' C16' C17' -56.7(9) 7_546 . . . ?
C15' C15' C16' C18' 22.6(9) 10_544 . . 10_544 ?
C15' C15' C16' C18' -4.1(8) 7_546 . . 10_544 ?
C15' C16' C17' S1' 85.5(15) . . . 7_546 ?
C15' C16' C17' S1' 34.5(17) 7_546 . . 7_546 ?
C15' C16' C17' N2' 84.7(17) 7_546 . . 16_556 ?
C15' C16' C17' N2' 135.7(12) . . . 16_556 ?
C15' C16' C17' N3' 69.3(15) 7_546 . . 7_546 ?
C15' C16' C17' N3' 120.3(10) . . . 7_546 ?
C15' C16' C17' N3' -32.6(8) 7_546 . . 16_556 ?
C15' C16' C17' N3' 18.4(4) . . . 16_556 ?
C15' C16' C17' C13' 38.0(14) 7_546 . . 10_544 ?
C15' C16' C17' C13' 89.0(11) . . . 10_544 ?
C15' C16' C17' C14' -35.4(7) 7_546 . . 16_556 ?
C15' C16' C17' C14' 15.6(8) . . . 16_556 ?
C15' C16' C17' C15' 51.0(9) . . . 7_546 ?
C15' C16' C17' C15' 5.98(17) . . . 16_556 ?
C15' C16' C17' C15' -45.0(8) 7_546 . . 16_556 ?
C15' C16' C17' C17' -3.2(11) 7_546 . . 10_544 ?
C15' C16' C17' C17' 47.8(7) . . . 10_544 ?
C15' C16' C17' C18' 89.5(11) . . . 10_544 ?
C15' C16' C17' C18' -51.0(9) 7_546 . . . ?
C15' C16' C17' C18' 38.5(17) 7_546 . . 10_544 ?
C15' C16' C17' C18' 0.0 . . . . ?
C15' C17' C18' S1' 108.8(12) 7_546 . . 7_546 ?
C15' C17' C18' S1' 131.3(7) 16_556 . . 7_546 ?
C15' C17' C18' N2' 77.7(14) 16_556 . . 7_546 ?
C15' C17' C18' N2' 55.2(16) 7_546 . . 7_546 ?
C15' C17' C18' N3' 77(2) 16_556 . . 16_556 ?
C15' C17' C18' N3' 55(2) 7_546 . . 16_556 ?
C15' C17' C18' C13' -31.0(8) 7_546 . . . ?
C15' C17' C18' C13' -8.6(3) 16_556 . . . ?
C15' C17' C18' C14' 24.0(5) 16_556 . . 7_546 ?
C15' C17' C18' C14' -1.3(3) 16_556 . . 16_556 ?
C15' C17' C18' C14' -23.7(6) 7_546 . . 16_556 ?
C15' C17' C18' C14' 1.5(5) 7_546 . . 7_546 ?
C15' C17' C18' C15' -22.4(7) 7_546 . . 16_556 ?
C15' C17' C18' C16' 5.8(7) 7_546 . . 10_544 ?
C15' C17' C18' C16' 28.2(5) 16_556 . . 10_544 ?
C15' C17' C18' C17' 73.8(3) 16_556 . . 10_544 ?
C15' C17' C18' C17' 51.4(8) 7_546 . . 10_544 ?
C15' C17' C18' C18' 50.1(8) 7_546 . . 10_544 ?
C15' C17' C18' C18' 72.5(3) 16_556 . . 10_544 ?
C16' N2' C14' N3' 108(2) 16_556 . . 10_544 ?
C16' N2' C14' C13' 13.3(9) 16_556 . . . ?
C16' N2' C14' C13' 67.8(15) 16_556 . . 7_546 ?
C16' N2' C14' C14' 168.2(14) 16_556 . . 10_544 ?
C16' N2' C14' C14' 76(2) 16_556 . . 7_546 ?
C16' N2' C14' C15' 110(3) 16_556 . . 10_544 ?
C16' N2' C14' C15' -166.7(9) 16_556 . . . ?
C16' N2' C14' C15' 37(2) 16_556 . . 16_556 ?
C16' N2' C14' C17' -121.9(6) 16_556 . . 16_556 ?
C16' N2' C14' C18' 134.2(10) 16_556 . . 7_546 ?
C16' N3' C15' N2' -38(2) 7_546 . . 10_544 ?
C16' N3' C15' C13' 69.3(10) 7_546 . . 16_556 ?
C16' N3' C15' C14' -36(2) 7_546 . . 10_544 ?
C16' N3' C15' C14' 37.2(12) 7_546 . . 16_556 ?
C16' N3' C15' C14' -126.5(7) 7_546 . . . ?
C16' N3' C15' C15' -99.3(12) 7_546 . . 10_544 ?
C16' N3' C15' C15' -6.9(11) 7_546 . . 7_546 ?
C16' N3' C15' C16' 53.5(7) 7_546 . . . ?
C16' N3' C15' C17' -71.5(11) 7_546 . . 7_546 ?
C16' N3' C15' C18' -178.8(18) 7_546 . . 16_556 ?
C16' C12' C13' N2' -60.2(6) 10_544 . . 7_546 ?
C16' C12' C13' N2' -150.8(7) 16_556 . . 7_546 ?
C16' C12' C13' N3' -162.0(5) 16_556 . . 16_556 ?
C16' C12' C13' N3' -71.4(5) 10_544 . . 16_556 ?
C16' C12' C13' C13' 50.4(8) 10_544 . . 7_546 ?
C16' C12' C13' C13' -40.3(8) 16_556 . . 7_546 ?
C16' C12' C13' C14' -94(3) 16_556 . . 7_546 ?
C16' C12' C13' C14' -6.9 16_556 . . . ?
C16' C12' C13' C14' 83.79(18) 10_544 . . . ?
C16' C12' C13' C14' -3(3) 10_544 . . 7_546 ?
C16' C12' C13' C15' -34.6(6) 16_556 . . 10_544 ?
C16' C12' C13' C15' -108(12) 16_556 . . 16_556 ?
C16' C12' C13' C15' 56.0(5) 10_544 . . 10_544 ?
C16' C12' C13' C15' -17(12) 10_544 . . 16_556 ?
C16' C12' C13' C16' 90.64(19) 10_544 . . 16_556 ?
C16' C12' C13' C16' -90.64(19) 16_556 . . 10_544 ?
C16' C12' C13' C17' -45.5(7) 10_544 . . 10_544 ?
C16' C12' C13' C17' -136.1(8) 16_556 . . 10_544 ?
C16' C12' C13' C18' -96.21(18) 10_544 . . . ?
C16' C12' C13' C18' 173.1 16_556 . . . ?
C16' C13' C14' N2' -14.6(6) 16_556 . . . ?
C16' C13' C14' N2' 90.7(11) 10_544 . . . ?
C16' C13' C14' N3' 75.2(10) 10_544 . . 10_544 ?
C16' C13' C14' N3' -30.1(9) 16_556 . . 10_544 ?
C16' C13' C14' C13' 38.0(12) 10_544 . . 7_546 ?
C16' C13' C14' C13' -67.3(9) 16_556 . . 7_546 ?
C16' C13' C14' C14' -166.5(12) 16_556 . . 10_544 ?
C16' C13' C14' C14' -61.1(9) 10_544 . . 10_544 ?
C16' C13' C14' C14' -139.1(9) 16_556 . . 7_546 ?
C16' C13' C14' C14' -33.7(13) 10_544 . . 7_546 ?
C16' C13' C14' C15' -73.3(7) 10_544 . . 16_556 ?
C16' C13' C14' C15' 0.0(14) 10_544 . . 10_544 ?
C16' C13' C14' C15' -178.6(9) 16_556 . . 16_556 ?
C16' C13' C14' C15' -105(3) 16_556 . . 10_544 ?
C16' C13' C14' C15' -89.3(11) 10_544 . . . ?
C16' C13' C14' C15' 165.4(6) 16_556 . . . ?
C16' C13' C14' C16' 105.3(15) 10_544 . . 16_556 ?
C16' C13' C14' C17' 134(2) 10_544 . . 16_556 ?
C16' C13' C14' C17' 29.1(12) 16_556 . . 16_556 ?
C16' C13' C14' C18' 39.6(12) 10_544 . . 7_546 ?
C16' C13' C14' C18' -65.7(8) 16_556 . . 7_546 ?
C16' C13' C18' S1' 4.8(13) 10_544 . . 7_546 ?
C16' C13' C18' S1' -90.3(15) 16_556 . . 7_546 ?
C16' C13' C18' N2' -32.8(10) 10_544 . . 7_546 ?
C16' C13' C18' N2' -128.0(10) 16_556 . . 7_546 ?
C16' C13' C18' N3' -43.3(10) 10_544 . . 16_556 ?
C16' C13' C18' N3' -138.5(14) 16_556 . . 16_556 ?
C16' C13' C18' C14' 78.0(10) 10_544 . . 16_556 ?
C16' C13' C18' C14' -17.2(4) 16_556 . . 16_556 ?
C16' C13' C18' C14' 31.5(13) 10_544 . . 7_546 ?
C16' C13' C18' C14' -63.6(8) 16_556 . . 7_546 ?
C16' C13' C18' C15' 67.2(9) 10_544 . . 16_556 ?
C16' C13' C18' C15' -28.0(9) 16_556 . . 16_556 ?
C16' C13' C18' C16' -95.2(14) 16_556 . . 10_544 ?
C16' C13' C18' C17' -94.7(13) 16_556 . . 10_544 ?
C16' C13' C18' C17' 0.4(7) 10_544 . . 10_544 ?
C16' C13' C18' C17' -12.4(4) 16_556 . . . ?
C16' C13' C18' C17' 82.7(11) 10_544 . . . ?
C16' C13' C18' C18' 39.4(8) 10_544 . . 10_544 ?
C16' C13' C18' C18' -55.8(9) 16_556 . . 10_544 ?
C16' C14' C15' N2' -114(12) 16_556 . . 10_544 ?
C16' C14' C15' N3' -101(12) 16_556 . . . ?
C16' C14' C15' C13' -1(8) 16_556 . . 16_556 ?
C16' C14' C15' C14' 87(12) 16_556 . . 16_556 ?
C16' C14' C15' C14' 179(100) 16_556 . . 10_544 ?
C16' C14' C15' C15' 115(12) 16_556 . . 7_546 ?
C16' C14' C15' C15' 176(12) 16_556 . . 10_544 ?
C16' C14' C15' C16' 179(100) 16_556 . . 7_546 ?
C16' C14' C15' C16' 79(12) 16_556 . . . ?
C16' C14' C15' C17' -132(12) 16_556 . . 7_546 ?
C16' C14' C15' C18' -76(12) 16_556 . . 16_556 ?
C16' C15' C16' N2' -93.9(14) 7_546 . . 16_556 ?
C16' C15' C16' N3' -79.9(13) 7_546 . . 7_546 ?
C16' C15' C16' C12' 13.4(8) 7_546 . . 10_544 ?
C16' C15' C16' C13' 66.9(11) 7_546 . . 16_556 ?
C16' C15' C16' C13' -31.5(13) 7_546 . . 10_544 ?
C16' C15' C16' C14' -114.5(10) 7_546 . . 16_556 ?
C16' C15' C16' C14' -32(2) 7_546 . . 10_544 ?
C16' C15' C16' C15' -73.8(13) 7_546 . . 7_546 ?
C16' C15' C16' C17' -130.5(9) 7_546 . . . ?
C16' C15' C16' C18' -77.9(12) 7_546 . . 10_544 ?
C16' C16' C17' S1' 36.1(19) 7_546 . . 7_546 ?
C16' C16' C17' N2' 86.4(18) 7_546 . . 16_556 ?
C16' C16' C17' N3' -31.0(9) 7_546 . . 16_556 ?
C16' C16' C17' N3' 70.9(15) 7_546 . . 7_546 ?
C16' C16' C17' C13' 39.7(14) 7_546 . . 10_544 ?
C16' C16' C17' C14' -33.7(7) 7_546 . . 16_556 ?
C16' C16' C17' C15' -43.3(9) 7_546 . . 16_556 ?
C16' C16' C17' C15' 1.6(3) 7_546 . . 7_546 ?
C16' C16' C17' C17' -1.6(13) 7_546 . . 10_544 ?
C16' C16' C17' C18' -49.3(9) 7_546 . . . ?
C16' C16' C17' C18' 40.1(18) 7_546 . . 10_544 ?
C16' C17' C18' S1' 139.9(8) . . . 7_546 ?
C16' C17' C18' N2' 86.2(17) . . . 7_546 ?
C16' C17' C18' N3' 86(3) . . . 16_556 ?
C16' C17' C18' C13' 0.0 . . . . ?
C16' C17' C18' C14' 7.3(3) . . . 16_556 ?
C16' C17' C18' C14' 32.6(7) . . . 7_546 ?
C16' C17' C18' C15' 8.6(3) . . . 16_556 ?
C16' C17' C18' C16' 36.8(4) . . . 10_544 ?
C16' C17' C18' C17' 82.4 . . . 10_544 ?
C16' C17' C18' C18' 81.1 . . . 10_544 ?
C17' S1' N2' N3' -136(3) 16_556 . . 10_544 ?
C17' S1' N2' N3' -55(3) 7_546 . . 10_544 ?
C17' S1' N2' C13' -12.9(7) 7_546 . . 7_546 ?
C17' S1' N2' C13' -94.1(19) 16_556 . . 7_546 ?
C17' S1' N2' C14' -46.7(13) 16_556 . . . ?
C17' S1' N2' C14' 34.5(5) 7_546 . . . ?
C17' S1' N2' C15' -73.6(15) 16_556 . . 10_544 ?
C17' S1' N2' C15' 7.6(6) 7_546 . . 10_544 ?
C17' S1' N2' C16' -37.9(11) 16_556 . . 16_556 ?
C17' S1' N2' C16' 43.4(8) 7_546 . . 16_556 ?
C17' S1' N2' C17' 81.2(15) 7_546 . . 16_556 ?
C17' S1' N2' C18' -118(2) 16_556 . . 7_546 ?
C17' S1' N2' C18' -36.6(11) 7_546 . . 7_546 ?
C17' S1' N3' N2' 124(3) 16_556 . . 10_544 ?
C17' S1' N3' N2' 34(3) 7_546 . . 10_544 ?
C17' S1' N3' C13' 7.5(6) 16_556 . . 16_556 ?
C17' S1' N3' C13' -82.9(18) 7_546 . . 16_556 ?
C17' S1' N3' C14' -41.0(15) 7_546 . . 10_544 ?
C17' S1' N3' C14' 49.4(8) 16_556 . . 10_544 ?
C17' S1' N3' C15' -69.5(15) 7_546 . . . ?
C17' S1' N3' C15' 20.9(4) 16_556 . . . ?
C17' S1' N3' C16' 67.2(12) 16_556 . . 7_546 ?
C17' S1' N3' C16' -23.2(7) 7_546 . . 7_546 ?
C17' S1' N3' C17' 90.4(16) 16_556 . . 7_546 ?
C17' S1' N3' C17' -90.4(16) 7_546 . . 16_556 ?
C17' S1' N3' C18' -122(2) 7_546 . . 16_556 ?
C17' S1' N3' C18' -31.4(11) 16_556 . . 16_556 ?
C17' N2' C14' N3' -130(2) 16_556 . . 10_544 ?
C17' N2' C14' C13' -170.3(17) 16_556 . . 7_546 ?
C17' N2' C14' C13' 135.2(12) 16_556 . . . ?
C17' N2' C14' C14' -69.9(18) 16_556 . . 10_544 ?
C17' N2' C14' C14' -162(2) 16_556 . . 7_546 ?
C17' N2' C14' C15' -44.8(12) 16_556 . . . ?
C17' N2' C14' C15' 159(3) 16_556 . . 16_556 ?
C17' N2' C14' C15' -128(3) 16_556 . . 10_544 ?
C17' N2' C14' C16' 121.9(6) 16_556 . . 16_556 ?
C17' N2' C14' C18' -103.8(10) 16_556 . . 7_546 ?
C17' N3' C15' N2' 105(2) 16_556 . . 10_544 ?
C17' N3' C15' N2' 33(2) 7_546 . . 10_544 ?
C17' N3' C15' C13' -147.8(8) 16_556 . . 16_556 ?
C17' N3' C15' C13' 140.7(14) 7_546 . . 16_556 ?
C17' N3' C15' C14' -55.1(9) 7_546 . . . ?
C17' N3' C15' C14' 108.7(16) 7_546 . . 16_556 ?
C17' N3' C15' C14' -179.8(11) 16_556 . . 16_556 ?
C17' N3' C15' C14' 35(3) 7_546 . . 10_544 ?
C17' N3' C15' C14' 107(2) 16_556 . . 10_544 ?
C17' N3' C15' C14' 16.4(3) 16_556 . . . ?
C17' N3' C15' C15' 136.1(16) 16_556 . . 7_546 ?
C17' N3' C15' C15' -27.8(14) 7_546 . . 10_544 ?
C17' N3' C15' C15' 43.7(9) 16_556 . . 10_544 ?
C17' N3' C15' C15' 65(2) 7_546 . . 7_546 ?
C17' N3' C15' C16' 71.5(11) 7_546 . . 7_546 ?
C17' N3' C15' C16' 124.9(9) 7_546 . . . ?
C17' N3' C15' C16' -163.6(3) 16_556 . . . ?
C17' N3' C15' C16' 143.0(8) 16_556 . . 7_546 ?
C17' N3' C15' C17' 71.5(7) 16_556 . . 7_546 ?
C17' N3' C15' C18' -35.9(13) 16_556 . . 16_556 ?
C17' N3' C15' C18' -107.4(14) 7_546 . . 16_556 ?
C17' C13' C14' N2' 132.3(8) 10_544 . . . ?
C17' C13' C14' N3' 116.8(10) 10_544 . . 10_544 ?
C17' C13' C14' C13' 79.6(12) 10_544 . . 7_546 ?
C17' C13' C14' C14' 7.9(7) 10_544 . . 7_546 ?
C17' C13' C14' C14' -19.5(8) 10_544 . . 10_544 ?
C17' C13' C14' C15' -31.7(7) 10_544 . . 16_556 ?
C17' C13' C14' C15' 42(2) 10_544 . . 10_544 ?
C17' C13' C14' C15' -47.7(8) 10_544 . . . ?
C17' C13' C14' C16' 146.9(11) 10_544 . . 16_556 ?
C17' C13' C14' C17' 176.1(18) 10_544 . . 16_556 ?
C17' C13' C14' C18' 81.2(9) 10_544 . . 7_546 ?
C17' C13' C18' S1' 4.4(8) 10_544 . . 7_546 ?
C17' C13' C18' N2' -33.2(10) 10_544 . . 7_546 ?
C17' C13' C18' N3' -43.8(9) 10_544 . . 16_556 ?
C17' C13' C18' C14' 31.1(15) 10_544 . . 7_546 ?
C17' C13' C18' C14' 77.5(10) 10_544 . . 16_556 ?
C17' C13' C18' C15' 66.7(11) 10_544 . . 16_556 ?
C17' C13' C18' C16' -0.4(7) 10_544 . . 10_544 ?
C17' C13' C18' C17' 82.3(11) 10_544 . . . ?
C17' C13' C18' C18' 38.9(7) 10_544 . . 10_544 ?
C17' C14' C15' N2' -36.3(5) 16_556 . . 10_544 ?
C17' C14' C15' N3' -23.7(3) 16_556 . . . ?
C17' C14' C15' C13' 76(6) 16_556 . . 16_556 ?
C17' C14' C15' C14' -104.2(3) 16_556 . . 10_544 ?
C17' C14' C15' C14' 163.7(3) 16_556 . . 16_556 ?
C17' C14' C15' C15' -106.8(3) 16_556 . . 10_544 ?
C17' C14' C15' C15' -167.3(11) 16_556 . . 7_546 ?
C17' C14' C15' C16' 156.3(3) 16_556 . . . ?
C17' C14' C15' C16' -104(2) 16_556 . . 7_546 ?
C17' C14' C15' C17' -54.8(8) 16_556 . . 7_546 ?
C17' C14' C15' C18' 1.3(3) 16_556 . . 16_556 ?
C17' C15' C16' N2' -92.3(11) 7_546 . . 16_556 ?
C17' C15' C16' N3' -78.3(10) 7_546 . . 7_546 ?
C17' C15' C16' C12' 15.1(9) 7_546 . . 10_544 ?
C17' C15' C16' C13' -29.9(13) 7_546 . . 10_544 ?
C17' C15' C16' C13' 68.6(10) 7_546 . . 16_556 ?
C17' C15' C16' C14' -30(2) 7_546 . . 10_544 ?
C17' C15' C16' C14' -112.8(8) 7_546 . . 16_556 ?
C17' C15' C16' C15' -72.1(9) 7_546 . . 7_546 ?
C17' C15' C16' C16' 1.7(4) 7_546 . . 7_546 ?
C17' C15' C16' C17' -128.8(7) 7_546 . . . ?
C17' C15' C16' C18' -76.3(10) 7_546 . . 10_544 ?
C17' C17' C18' S1' 57.5(8) 10_544 . . 7_546 ?
C17' C17' C18' N2' 3.9(17) 10_544 . . 7_546 ?
C17' C17' C18' N3' 3(3) 10_544 . . 16_556 ?
C17' C17' C18' C13' -82.4 10_544 . . . ?
C17' C17' C18' C14' -49.8(7) 10_544 . . 7_546 ?
C17' C17' C18' C14' -75.1(3) 10_544 . . 16_556 ?
C17' C17' C18' C15' -73.8(3) 10_544 . . 16_556 ?
C17' C17' C18' C16' -45.6(4) 10_544 . . 10_544 ?
C17' C17' C18' C18' -1.3 10_544 . . 10_544 ?
C18' S1' N2' N3' -110(3) 16_556 . . 10_544 ?
C18' S1' N2' N3' -18(3) 7_546 . . 10_544 ?
C18' S1' N2' C13' -68.4(11) 16_556 . . 7_546 ?
C18' S1' N2' C13' 23.8(8) 7_546 . . 7_546 ?
C18' S1' N2' C14' -21.0(4) 16_556 . . . ?
C18' S1' N2' C14' 71.2(14) 7_546 . . . ?
C18' S1' N2' C15' 44.2(15) 7_546 . . 10_544 ?
C18' S1' N2' C15' -48.0(7) 16_556 . . 10_544 ?
C18' S1' N2' C16' -12.2(5) 16_556 . . 16_556 ?
C18' S1' N2' C16' 80.0(18) 7_546 . . 16_556 ?
C18' S1' N2' C17' 25.7(10) 16_556 . . 16_556 ?
C18' S1' N2' C17' 118(2) 7_546 . . 16_556 ?
C18' S1' N2' C18' -92.2(15) 16_556 . . 7_546 ?
C18' S1' N3' N2' 69(3) 7_546 . . 10_544 ?
C18' S1' N3' N2' 155(4) 16_556 . . 10_544 ?
C18' S1' N3' C13' 39.0(10) 16_556 . . 16_556 ?
C18' S1' N3' C13' -47.8(10) 7_546 . . 16_556 ?
C18' S1' N3' C14' 80.8(17) 16_556 . . 10_544 ?
C18' S1' N3' C14' -5.9(6) 7_546 . . 10_544 ?
C18' S1' N3' C15' -34.4(4) 7_546 . . . ?
C18' S1' N3' C15' 52.3(15) 16_556 . . . ?
C18' S1' N3' C16' 99(2) 16_556 . . 7_546 ?
C18' S1' N3' C16' 11.9(9) 7_546 . . 7_546 ?
C18' S1' N3' C17' -55.3(6) 7_546 . . 16_556 ?
C18' S1' N3' C17' 122(2) 16_556 . . 7_546 ?
C18' S1' N3' C17' 35.1(12) 7_546 . . 7_546 ?
C18' S1' N3' C17' 31.4(11) 16_556 . . 16_556 ?
C18' S1' N3' C18' -86.7(16) 7_546 . . 16_556 ?
C18' N2' C14' N3' -26(2) 7_546 . . 10_544 ?
C18' N2' C14' C13' -121.0(10) 7_546 . . . ?
C18' N2' C14' C13' -66.5(13) 7_546 . . 7_546 ?
C18' N2' C14' C14' 33.9(15) 7_546 . . 10_544 ?
C18' N2' C14' C14' -58(2) 7_546 . . 7_546 ?
C18' N2' C14' C15' -24(3) 7_546 . . 10_544 ?
C18' N2' C14' C15' 59.0(10) 7_546 . . . ?
C18' N2' C14' C15' -97(2) 7_546 . . 16_556 ?
C18' N2' C14' C16' -134.2(10) 7_546 . . 16_556 ?
C18' N2' C14' C17' 103.8(10) 7_546 . . 16_556 ?
C18' N3' C15' N2' 141(3) 16_556 . . 10_544 ?
C18' N3' C15' C13' -111.9(15) 16_556 . . 16_556 ?
C18' N3' C15' C14' 52.3(16) 16_556 . . . ?
C18' N3' C15' C14' -144(2) 16_556 . . 16_556 ?
C18' N3' C15' C14' 143(3) 16_556 . . 10_544 ?
C18' N3' C15' C15' 172(3) 16_556 . . 7_546 ?
C18' N3' C15' C15' 80(2) 16_556 . . 10_544 ?
C18' N3' C15' C16' 178.8(18) 16_556 . . 7_546 ?
C18' N3' C15' C16' -127.7(16) 16_556 . . . ?
C18' N3' C15' C17' 107.4(14) 16_556 . . 7_546 ?
C18' C13' C14' N2' 180.0 . . . . ?
C18' C13' C14' N3' 164.5(4) . . . 10_544 ?
C18' C13' C14' C13' 127.3(7) . . . 7_546 ?
C18' C13' C14' C14' 55.5(8) . . . 7_546 ?
C18' C13' C14' C14' 28.2(7) . . . 10_544 ?
C18' C13' C14' C15' 16.0(4) . . . 16_556 ?
C18' C13' C14' C15' 0.0 . . . . ?
C18' C13' C14' C15' 89(2) . . . 10_544 ?
C18' C13' C14' C16' -165.4(6) . . . 16_556 ?
C18' C13' C14' C17' -136.2(17) . . . 16_556 ?
C18' C13' C14' C18' 128.9(6) . . . 7_546 ?
C18' C14' C15' N2' 20.0(7) 7_546 . . 10_544 ?
C18' C14' C15' N3' 32.6(6) 7_546 . . . ?
C18' C14' C15' C13' 133(7) 7_546 . . 16_556 ?
C18' C14' C15' C14' -47.9(6) 7_546 . . 10_544 ?
C18' C14' C15' C14' -140.0(6) 7_546 . . 16_556 ?
C18' C14' C15' C15' -111.0(9) 7_546 . . 7_546 ?
C18' C14' C15' C15' -50.5(6) 7_546 . . 10_544 ?
C18' C14' C15' C16' -48(2) 7_546 . . 7_546 ?
C18' C14' C15' C16' -147.4(6) 7_546 . . . ?
C18' C14' C15' C17' 1.5(5) 7_546 . . 7_546 ?
C18' C14' C15' C18' 57.6(9) 7_546 . . 16_556 ?
C18' C15' C16' N2' 175.7(16) 16_556 . . 16_556 ?
C18' C15' C16' N3' -170.3(16) 16_556 . . 7_546 ?
C18' C15' C16' C12' -76.9(16) 16_556 . . 10_544 ?
C18' C15' C16' C13' -121.9(19) 16_556 . . 10_544 ?
C18' C15' C16' C13' -23.4(13) 16_556 . . 16_556 ?
C18' C15' C16' C14' -122(3) 16_556 . . 10_544 ?
C18' C15' C16' C14' 155.2(16) 16_556 . . 16_556 ?
C18' C15' C16' C15' -164.1(16) 16_556 . . 7_546 ?
C18' C15' C16' C16' -90.3(14) 16_556 . . 7_546 ?
C18' C15' C16' C17' 139.2(14) 16_556 . . . ?
C18' C15' C16' C18' -168.3(15) 16_556 . . 10_544 ?
C18' C16' C17' S1' -4.0(8) 10_544 . . 7_546 ?
C18' C16' C17' N2' 46.3(10) 10_544 . . 16_556 ?
C18' C16' C17' N3' 30.8(10) 10_544 . . 7_546 ?
C18' C16' C17' N3' -71.1(10) 10_544 . . 16_556 ?
C18' C16' C17' C13' -0.4(13) 10_544 . . 10_544 ?
C18' C16' C17' C14' -73.8(13) 10_544 . . 16_556 ?
C18' C16' C17' C15' -83.5(11) 10_544 . . 16_556 ?
C18' C16' C17' C15' -38.5(17) 10_544 . . 7_546 ?
C18' C16' C17' C17' -41.7(8) 10_544 . . 10_544 ?
C18' C16' C17' C18' -89.5(11) 10_544 . . . ?
C18' C17' C18' S1' 58.7(8) 10_544 . . 7_546 ?
C18' C17' C18' N2' 5.1(17) 10_544 . . 7_546 ?
C18' C17' C18' N3' 5(3) 10_544 . . 16_556 ?
C18' C17' C18' C13' -81.1 10_544 . . . ?
C18' C17' C18' C14' -48.6(7) 10_544 . . 7_546 ?
C18' C17' C18' C14' -73.9(3) 10_544 . . 16_556 ?
C18' C17' C18' C15' -72.5(3) 10_544 . . 16_556 ?
C18' C17' C18' C16' -44.3(4) 10_544 . . 10_544 ?
C18' C17' C18' C17' 1.3 10_544 . . 10_544 ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-12-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.848
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1583594'
_audit_update_record             
;
2017-11-02 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;
_audit_creation_date             2015-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H30 N4 O10 S Zn2, 2.75(C3 H7 N O)'
_chemical_formula_sum            'C56.25 H49.25 N6.75 O12.75 S Zn2'
_chemical_formula_weight         1186.57
_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'
O O 0.0492 0.0322 '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'
Zn Zn -1.5491 0.6778 '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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   14.8009(3)
_cell_length_b                   24.9586(4)
_cell_length_c                   15.8871(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.8973(19)
_cell_angle_gamma                90
_cell_volume                     5518.50(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7350
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.3120
_cell_measurement_theta_min      4.6200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10910
_diffrn_reflns_point_group_measured_fraction_full 0.575
_diffrn_reflns_point_group_measured_fraction_max 0.575
_diffrn_reflns_theta_full        67.066
_diffrn_reflns_theta_max         67.066
_diffrn_reflns_theta_min         3.542
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00    7.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   25.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega  -36.00   -9.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -82.00  -55.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00   84.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   69.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
  7 omega   91.00  156.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351   45.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
  8 omega  144.00  170.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351  125.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   55.00   90.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   98.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   42.00   95.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   27.00   92.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -       43.1514 -125.0000  120.0000 65

#__ type_ start__ end____ width___ exp.time_
 13 omega   27.00   96.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -94.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00   78.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351 -125.0000 -150.0000 41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0757648000
_diffrn_orient_matrix_UB_12      -0.0267072000
_diffrn_orient_matrix_UB_13      -0.0329233000
_diffrn_orient_matrix_UB_21      0.0052618000
_diffrn_orient_matrix_UB_22      0.0512695000
_diffrn_orient_matrix_UB_23      -0.0521990000
_diffrn_orient_matrix_UB_31      0.0804632000
_diffrn_orient_matrix_UB_32      0.0217171000
_diffrn_orient_matrix_UB_33      0.0825922000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.148
_reflns_Friedel_fraction_full    0.149
_reflns_Friedel_fraction_max     0.149
_reflns_number_gt                5379
_reflns_number_total             5666
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         5666
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0746P)²+1.0434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(N6) \\sim Ueq,
Uanis(C52) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(N5)
\\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C49) \\sim Ueq,
Uanis(C50) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O11(0.75) N5(0.75) C49(0.75) H49(0.75) C50(0.75) H50A(0.75)
 H50B(0.75) H50C(0.75) C51(0.75) H51A(0.75) H51B(0.75) H51C(0.75)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C37(H37), C38(H38),
 C40(H40), C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C52(H52), C49(H49),
  C55(H55)
4.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
;
_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
Zn1 Zn 0.61931(4) 0.48192(2) 0.92305(4) 0.02291(15) Uani 1 1 d . . . . .
Zn2 Zn 0.76767(4) 0.49863(2) 1.13911(4) 0.02361(15) Uani 1 1 d . . . . .
S1 S 0.13973(10) 0.63035(6) 0.29990(9) 0.0397(3) Uani 1 1 d . . . . .
O1 O 0.5630(3) 0.44008(15) 0.9969(2) 0.0334(8) Uani 1 1 d . . . . .
O2 O 0.6530(3) 0.45589(15) 1.1395(2) 0.0320(8) Uani 1 1 d . . . . .
O3 O 0.3101(3) 0.32194(14) 1.1881(3) 0.0341(8) Uani 1 1 d . . . . .
O4 O 0.2208(2) 0.07327(14) 1.1477(2) 0.0284(7) Uani 1 1 d . . . . .
O5 O 0.3606(3) 0.07202(14) 1.1284(2) 0.0321(8) Uani 1 1 d . . . . .
O6 O 0.7312(3) 0.43657(15) 0.9273(2) 0.0311(8) Uani 1 1 d . . . . .
O7 O 0.8235(3) 0.45348(15) 1.0682(2) 0.0320(8) Uani 1 1 d . . . . .
O8 O 1.1101(3) 0.30659(14) 0.9573(3) 0.0333(8) Uani 1 1 d . . . . .
O9 O 1.0279(3) 0.05619(14) 0.9382(3) 0.0338(8) Uani 1 1 d . . . . .
O10 O 1.1755(2) 0.05563(14) 0.9366(3) 0.0326(8) Uani 1 1 d . . . . .
N1 N 0.5326(3) 0.46831(17) 0.7955(3) 0.0241(8) Uani 1 1 d . . . . .
N2 N 0.1970(3) 0.5882(2) 0.3768(3) 0.0372(10) Uani 1 1 d . . . . .
N3 N 0.1159(3) 0.5931(2) 0.2121(3) 0.0357(10) Uani 1 1 d . . . . .
N4 N -0.1456(3) 0.51650(17) -0.2318(3) 0.0266(8) Uani 1 1 d . . . . .
C1 C 0.4182(4) 0.4606(2) 0.6146(3) 0.0297(10) Uani 1 1 d . . . . .
C2 C 0.3840(4) 0.4834(3) 0.6774(4) 0.0358(12) Uani 1 1 d . . . . .
H2 H 0.3216 0.4966 0.6597 0.043 Uiso 1 1 calc R . . . .
C3 C 0.4414(4) 0.4866(2) 0.7654(4) 0.0335(12) Uani 1 1 d . . . . .
H3 H 0.4164 0.5021 0.8061 0.040 Uiso 1 1 calc R . . . .
C4 C 0.5662(4) 0.4455(2) 0.7354(3) 0.0290(10) Uani 1 1 d . . . . .
H4 H 0.6288 0.4325 0.7550 0.035 Uiso 1 1 calc R . . . .
C5 C 0.5123(3) 0.4405(2) 0.6464(3) 0.0296(10) Uani 1 1 d . . . . .
H5 H 0.5381 0.4239 0.6073 0.036 Uiso 1 1 calc R . . . .
C6 C 0.3644(4) 0.4588(3) 0.5177(4) 0.0351(12) Uani 1 1 d . . . . .
H6 H 0.3803 0.4323 0.4841 0.042 Uiso 1 1 calc R . . . .
C7 C 0.2944(4) 0.4928(2) 0.4752(4) 0.0316(12) Uani 1 1 d . . . . .
H7 H 0.2752 0.5176 0.5095 0.038 Uiso 1 1 calc R . . . .
C8 C 0.2457(4) 0.4937(2) 0.3783(4) 0.0296(12) Uani 1 1 d . . . . .
C9 C 0.2002(3) 0.5419(2) 0.3355(3) 0.0281(10) Uani 1 1 d . . . . .
C10 C 0.1514(3) 0.5443(2) 0.2399(3) 0.0279(10) Uani 1 1 d . . . . .
C11 C 0.1477(4) 0.4984(2) 0.1860(4) 0.0287(11) Uani 1 1 d . . . . .
C12 C 0.1946(4) 0.4534(2) 0.2290(4) 0.0336(12) Uani 1 1 d . . . . .
H12 H 0.1953 0.4232 0.1949 0.040 Uiso 1 1 calc R . . . .
C13 C 0.2418(4) 0.4508(2) 0.3226(4) 0.0337(11) Uani 1 1 d . . . . .
H13 H 0.2714 0.4189 0.3476 0.040 Uiso 1 1 calc R . . . .
C14 C 0.0965(4) 0.4972(2) 0.0894(4) 0.0321(12) Uani 1 1 d . . . . .
H14 H 0.1167 0.4723 0.0561 0.038 Uiso 1 1 calc R . . . .
C15 C 0.0224(4) 0.5293(2) 0.0446(4) 0.0329(11) Uani 1 1 d . . . . .
H15 H 0.0051 0.5559 0.0771 0.039 Uiso 1 1 calc R . . . .
C16 C -0.0326(4) 0.5256(2) -0.0502(4) 0.0295(11) Uani 1 1 d . . . . .
C17 C -0.1229(4) 0.5477(2) -0.0832(4) 0.0314(11) Uani 1 1 d . . . . .
H17 H -0.1474 0.5667 -0.0455 0.038 Uiso 1 1 calc R . . . .
C18 C -0.1775(4) 0.5415(2) -0.1730(3) 0.0288(10) Uani 1 1 d . . . . .
H18 H -0.2394 0.5556 -0.1932 0.035 Uiso 1 1 calc R . . . .
C19 C -0.0557(4) 0.4960(2) -0.1999(4) 0.0368(13) Uani 1 1 d . . . . .
H19 H -0.0312 0.4791 -0.2396 0.044 Uiso 1 1 calc R . . . .
C20 C 0.0010(4) 0.4992(3) -0.1113(4) 0.0401(14) Uani 1 1 d . . . . .
H20 H 0.0618 0.4837 -0.0920 0.048 Uiso 1 1 calc R . . . .
C21 C 0.5810(3) 0.43660(17) 1.0800(3) 0.0239(9) Uani 1 1 d . . . . .
C22 C 0.5088(3) 0.40691(18) 1.1094(3) 0.0243(9) Uani 1 1 d . . . . .
C23 C 0.4223(4) 0.3904(2) 1.0467(3) 0.0322(11) Uani 1 1 d . . . . .
H23 H 0.4092 0.3983 0.9865 0.039 Uiso 1 1 calc R . . . .
C24 C 0.3563(4) 0.3628(2) 1.0723(4) 0.0346(11) Uani 1 1 d . . . . .
H24 H 0.2984 0.3521 1.0300 0.042 Uiso 1 1 calc R . . . .
C25 C 0.3767(4) 0.35082(19) 1.1624(3) 0.0288(10) Uani 1 1 d . . . . .
C26 C 0.4603(4) 0.3672(3) 1.2251(4) 0.0413(13) Uani 1 1 d . . . . .
H26 H 0.4725 0.3594 1.2852 0.050 Uiso 1 1 calc R . . . .
C27 C 0.5277(4) 0.3957(2) 1.1995(4) 0.0371(12) Uani 1 1 d . . . . .
H27 H 0.5848 0.4071 1.2423 0.044 Uiso 1 1 calc R . . . .
C28 C 0.3107(3) 0.2670(2) 1.1771(3) 0.0271(9) Uani 1 1 d . . . . .
C29 C 0.2331(3) 0.2395(2) 1.1855(3) 0.0289(10) Uani 1 1 d . . . . .
H29 H 0.1849 0.2577 1.1990 0.035 Uiso 1 1 calc R . . . .
C30 C 0.2282(3) 0.18430(19) 1.1737(3) 0.0265(10) Uani 1 1 d . . . . .
H30 H 0.1758 0.1656 1.1784 0.032 Uiso 1 1 calc R . . . .
C31 C 0.3006(3) 0.15669(19) 1.1548(3) 0.0247(9) Uani 1 1 d . . . . .
C32 C 0.3791(3) 0.1847(2) 1.1485(3) 0.0277(10) Uani 1 1 d . . . . .
H32 H 0.4281 0.1663 1.1367 0.033 Uiso 1 1 calc R . . . .
C33 C 0.3848(3) 0.2400(2) 1.1596(4) 0.0284(10) Uani 1 1 d . . . . .
H33 H 0.4375 0.2587 1.1555 0.034 Uiso 1 1 calc R . . . .
C34 C 0.2948(3) 0.09755(19) 1.1420(3) 0.0242(9) Uani 1 1 d . . . . .
C35 C 0.8073(3) 0.43167(18) 0.9947(3) 0.0243(9) Uani 1 1 d . . . . .
C36 C 0.8850(3) 0.39635(18) 0.9842(3) 0.0249(9) Uani 1 1 d . . . . .
C37 C 0.9667(4) 0.3859(2) 1.0580(3) 0.0303(10) Uani 1 1 d . . . . .
H37 H 0.9720 0.4002 1.1136 0.036 Uiso 1 1 calc R . . . .
C38 C 1.0399(4) 0.3547(2) 1.0493(4) 0.0328(11) Uani 1 1 d . . . . .
H38 H 1.0939 0.3473 1.0989 0.039 Uiso 1 1 calc R . . . .
C39 C 1.0324(3) 0.33456(19) 0.9665(4) 0.0279(10) Uani 1 1 d . . . . .
C40 C 0.9510(4) 0.3433(2) 0.8920(4) 0.0339(11) Uani 1 1 d . . . . .
H40 H 0.9459 0.3285 0.8369 0.041 Uiso 1 1 calc R . . . .
C41 C 0.8777(4) 0.3744(2) 0.9013(3) 0.0312(10) Uani 1 1 d . . . . .
H41 H 0.8230 0.3808 0.8519 0.037 Uiso 1 1 calc R . . . .
C42 C 1.1045(3) 0.25110(19) 0.9541(3) 0.0252(9) Uani 1 1 d . . . . .
C43 C 1.0305(3) 0.2228(2) 0.9689(3) 0.0294(10) Uani 1 1 d . . . . .
H43 H 0.9812 0.2406 0.9812 0.035 Uiso 1 1 calc R . . . .
C44 C 1.0322(3) 0.1678(2) 0.9649(3) 0.0264(9) Uani 1 1 d . . . . .
H44 H 0.9826 0.1484 0.9740 0.032 Uiso 1 1 calc R . . . .
C45 C 1.1054(3) 0.14053(19) 0.9478(3) 0.0249(9) Uani 1 1 d . . . . .
C46 C 1.1793(3) 0.1699(2) 0.9343(3) 0.0283(10) Uani 1 1 d . . . . .
H46 H 1.2293 0.1520 0.9232 0.034 Uiso 1 1 calc R . . . .
C47 C 1.1794(3) 0.2253(2) 0.9372(3) 0.0285(10) Uani 1 1 d . . . . .
H47 H 1.2288 0.2448 0.9280 0.034 Uiso 1 1 calc R . . . .
C48 C 1.1008(4) 0.0807(2) 0.9407(3) 0.0263(10) Uani 1 1 d . . . . .
O12 O 0.1042(5) 0.7275(4) 0.1558(6) 0.101(2) Uani 1 1 d . U . . .
N6 N 0.1970(6) 0.7932(3) 0.1282(6) 0.080(2) Uani 1 1 d . U . . .
C52 C 0.1718(6) 0.7605(4) 0.1813(7) 0.075(2) Uani 1 1 d . U . . .
H52 H 0.2067 0.7620 0.2422 0.090 Uiso 1 1 calc R . . . .
C53 C 0.1414(11) 0.7934(6) 0.0341(10) 0.125(4) Uani 1 1 d . U . . .
H53A H 0.1794 0.7791 0.0010 0.187 Uiso 1 1 calc GR . . . .
H53B H 0.1227 0.8294 0.0149 0.187 Uiso 1 1 calc GR . . . .
H53C H 0.0851 0.7717 0.0237 0.187 Uiso 1 1 calc GR . . . .
C54 C 0.2796(10) 0.8269(5) 0.1609(11) 0.117(4) Uani 1 1 d . U . . .
H54A H 0.2610 0.8635 0.1462 0.176 Uiso 1 1 calc GR . . . .
H54B H 0.3259 0.8166 0.1338 0.176 Uiso 1 1 calc GR . . . .
H54C H 0.3074 0.8232 0.2247 0.176 Uiso 1 1 calc GR . . . .
O11 O 0.8699(7) 0.1923(5) 1.0809(7) 0.100(3) Uani 0.75 1 d . U P . .
N5 N 0.9256(6) 0.1817(4) 1.2337(7) 0.062(2) Uani 0.75 1 d . U P . .
C49 C 0.8617(11) 0.1748(7) 1.1504(12) 0.094(4) Uani 0.75 1 d . U P . .
H49 H 0.8066 0.1551 1.1451 0.112 Uiso 0.75 1 calc R . P . .
C50 C 1.0073(15) 0.2075(9) 1.2534(16) 0.138(7) Uani 0.75 1 d . U P . .
H50A H 1.0324 0.2034 1.2054 0.207 Uiso 0.75 1 calc GR . P . .
H50B H 1.0523 0.1932 1.3075 0.207 Uiso 0.75 1 calc GR . P . .
H50C H 0.9970 0.2448 1.2616 0.207 Uiso 0.75 1 calc GR . P . .
C51 C 0.8949(13) 0.1638(7) 1.3045(13) 0.108(5) Uani 0.75 1 d . U P . .
H51A H 0.8745 0.1939 1.3310 0.163 Uiso 0.75 1 calc GR . P . .
H51B H 0.9471 0.1460 1.3489 0.163 Uiso 0.75 1 calc GR . P . .
H51C H 0.8422 0.1393 1.2813 0.163 Uiso 0.75 1 calc GR . P . .
O13 O 0.3948(7) 0.8043(4) 0.3798(7) 0.119(3) Uani 1 1 d . U . . .
N7 N 0.5444(7) 0.8429(4) 0.4186(6) 0.089(2) Uani 1 1 d . U . . .
C55 C 0.4699(8) 0.8187(5) 0.4372(8) 0.085(3) Uani 1 1 d . U . . .
H55 H 0.4767 0.8130 0.4969 0.103 Uiso 1 1 calc R . . . .
C56 C 0.6335(9) 0.8568(5) 0.4876(9) 0.107(4) Uani 1 1 d . U . . .
H56A H 0.6292 0.8487 0.5451 0.160 Uiso 1 1 calc GR . . . .
H56B H 0.6457 0.8944 0.4842 0.160 Uiso 1 1 calc GR . . . .
H56C H 0.6851 0.8365 0.4793 0.160 Uiso 1 1 calc GR . . . .
C57 C 0.5396(10) 0.8526(6) 0.3258(8) 0.111(4) Uani 1 1 d . U . . .
H57A H 0.4908 0.8302 0.2860 0.167 Uiso 1 1 calc GR . . . .
H57B H 0.6006 0.8442 0.3200 0.167 Uiso 1 1 calc GR . . . .
H57C H 0.5244 0.8895 0.3108 0.167 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
Zn1 O1 1.956(3) . ?
Zn1 O6 1.988(3) . ?
Zn1 O9 2.355(4) 3_455 ?
Zn1 O10 2.000(4) 3_455 ?
Zn1 N1 2.024(4) . ?
Zn1 C48 2.507(5) 3_455 ?
Zn2 O2 2.006(3) . ?
Zn2 O4 2.008(4) 3 ?
Zn2 O5 2.332(4) 3 ?
Zn2 O7 1.964(4) . ?
Zn2 N4 2.051(4) 2_666 ?
Zn2 C34 2.499(5) 3 ?
S1 N2 1.616(5) . ?
S1 N3 1.613(5) . ?
O1 C21 1.258(6) . ?
O2 C21 1.255(6) . ?
O3 C25 1.390(6) . ?
O3 C28 1.382(6) . ?
O4 Zn2 2.008(4) 3_445 ?
O4 C34 1.282(6) . ?
O5 Zn2 2.332(4) 3_445 ?
O5 C34 1.242(6) . ?
O6 C35 1.268(6) . ?
O7 C35 1.236(6) . ?
O8 C39 1.395(6) . ?
O8 C42 1.387(6) . ?
O9 Zn1 2.355(4) 3_545 ?
O9 C48 1.229(7) . ?
O10 Zn1 2.000(4) 3_545 ?
O10 C48 1.291(6) . ?
N1 C3 1.350(7) . ?
N1 C4 1.345(6) . ?
N2 C9 1.339(7) . ?
N3 C10 1.340(7) . ?
N4 Zn2 2.051(4) 2_463 ?
N4 C18 1.337(7) . ?
N4 C19 1.353(7) . ?
C1 C2 1.385(8) . ?
C1 C5 1.404(7) . ?
C1 C6 1.473(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(9) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.372(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.332(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.462(8) . ?
C8 C9 1.431(8) . ?
C8 C13 1.378(8) . ?
C9 C10 1.444(7) . ?
C10 C11 1.422(8) . ?
C11 C12 1.372(8) . ?
C11 C14 1.462(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.413(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.350(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.451(8) . ?
C16 C17 1.375(8) . ?
C16 C20 1.398(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.373(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.500(6) . ?
C22 C23 1.390(7) . ?
C22 C27 1.390(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.367(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(8) . ?
C25 C26 1.361(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(7) . ?
C28 C33 1.394(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(7) . ?
C31 C32 1.389(7) . ?
C31 C34 1.488(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(7) . ?
C33 H33 0.9300 . ?
C34 Zn2 2.499(5) 3_445 ?
C35 C36 1.502(6) . ?
C36 C37 1.394(7) . ?
C36 C41 1.396(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.379(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.377(8) . ?
C39 C40 1.388(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.383(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.389(7) . ?
C42 C47 1.385(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(7) . ?
C45 C46 1.393(7) . ?
C45 C48 1.497(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(7) . ?
C47 H47 0.9300 . ?
C48 Zn1 2.507(5) 3_545 ?
O12 C52 1.252(12) . ?
N6 C52 1.316(13) . ?
N6 C53 1.440(16) . ?
N6 C54 1.427(15) . ?
C52 H52 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
O11 C49 1.232(19) . ?
N5 C49 1.351(19) . ?
N5 C50 1.31(2) . ?
N5 C51 1.420(18) . ?
C49 H49 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
O13 C55 1.228(14) . ?
N7 C55 1.375(14) . ?
N7 C56 1.441(14) . ?
N7 C57 1.472(15) . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O6 101.30(16) . . ?
O1 Zn1 O9 88.97(15) . 3_455 ?
O1 Zn1 O10 132.29(16) . 3_455 ?
O1 Zn1 N1 104.84(16) . . ?
O1 Zn1 C48 111.88(16) . 3_455 ?
O6 Zn1 O9 161.00(14) . 3_455 ?
O6 Zn1 O10 102.05(15) . 3_455 ?
O6 Zn1 N1 100.11(15) . . ?
O6 Zn1 C48 132.65(16) . 3_455 ?
O9 Zn1 C48 29.07(15) 3_455 3_455 ?
O10 Zn1 O9 59.83(14) 3_455 3_455 ?
O10 Zn1 N1 111.15(16) 3_455 . ?
O10 Zn1 C48 30.76(16) 3_455 3_455 ?
N1 Zn1 O9 92.50(15) . 3_455 ?
N1 Zn1 C48 102.76(16) . 3_455 ?
O2 Zn2 O4 100.44(15) . 3 ?
O2 Zn2 O5 159.84(14) . 3 ?
O2 Zn2 N4 98.12(16) . 2_666 ?
O2 Zn2 C34 131.02(16) . 3 ?
O4 Zn2 O5 60.14(14) 3 3 ?
O4 Zn2 N4 102.47(16) 3 2_666 ?
O4 Zn2 C34 30.64(15) 3 3 ?
O5 Zn2 C34 29.55(14) 3 3 ?
O7 Zn2 O2 102.60(15) . . ?
O7 Zn2 O4 142.52(16) . 3 ?
O7 Zn2 O5 91.99(14) . 3 ?
O7 Zn2 N4 103.05(16) . 2_666 ?
O7 Zn2 C34 118.74(16) . 3 ?
N4 Zn2 O5 91.94(15) 2_666 3 ?
N4 Zn2 C34 96.98(16) 2_666 3 ?
N3 S1 N2 100.5(2) . . ?
C21 O1 Zn1 133.2(3) . . ?
C21 O2 Zn2 134.8(3) . . ?
C28 O3 C25 116.2(4) . . ?
C34 O4 Zn2 96.4(3) . 3_445 ?
C34 O5 Zn2 82.7(3) . 3_445 ?
C35 O6 Zn1 125.0(3) . . ?
C35 O7 Zn2 144.2(3) . . ?
C42 O8 C39 117.6(4) . . ?
C48 O9 Zn1 82.3(3) . 3_545 ?
C48 O10 Zn1 96.9(3) . 3_545 ?
C3 N1 Zn1 121.0(4) . . ?
C4 N1 Zn1 121.4(3) . . ?
C4 N1 C3 117.3(4) . . ?
C9 N2 S1 106.8(4) . . ?
C10 N3 S1 107.0(4) . . ?
C18 N4 Zn2 122.4(3) . 2_463 ?
C18 N4 C19 116.8(4) . . ?
C19 N4 Zn2 120.4(4) . 2_463 ?
C2 C1 C5 116.6(5) . . ?
C2 C1 C6 124.5(5) . . ?
C5 C1 C6 118.8(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
N1 C3 C2 122.7(5) . . ?
N1 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
N1 C4 H4 118.5 . . ?
N1 C4 C5 123.0(4) . . ?
C5 C4 H4 118.5 . . ?
C1 C5 H5 120.1 . . ?
C4 C5 C1 119.7(5) . . ?
C4 C5 H5 120.1 . . ?
C1 C6 H6 118.0 . . ?
C7 C6 C1 124.1(5) . . ?
C7 C6 H6 118.0 . . ?
C6 C7 H7 117.9 . . ?
C6 C7 C8 124.3(5) . . ?
C8 C7 H7 117.9 . . ?
C9 C8 C7 119.8(5) . . ?
C13 C8 C7 124.2(5) . . ?
C13 C8 C9 116.0(5) . . ?
N2 C9 C8 125.6(5) . . ?
N2 C9 C10 113.0(5) . . ?
C8 C9 C10 121.4(5) . . ?
N3 C10 C9 112.7(5) . . ?
N3 C10 C11 127.2(5) . . ?
C11 C10 C9 120.1(5) . . ?
C10 C11 C14 123.2(5) . . ?
C12 C11 C10 116.7(5) . . ?
C12 C11 C14 120.0(5) . . ?
C11 C12 H12 118.4 . . ?
C11 C12 C13 123.2(5) . . ?
C13 C12 H12 118.4 . . ?
C8 C13 C12 122.5(5) . . ?
C8 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C11 C14 H14 117.3 . . ?
C15 C14 C11 125.4(5) . . ?
C15 C14 H14 117.3 . . ?
C14 C15 H15 117.4 . . ?
C14 C15 C16 125.3(5) . . ?
C16 C15 H15 117.4 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 C20 117.0(5) . . ?
C20 C16 C15 123.0(5) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(5) . . ?
C18 C17 H17 120.1 . . ?
N4 C18 C17 123.3(5) . . ?
N4 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
N4 C19 H19 118.6 . . ?
N4 C19 C20 122.9(5) . . ?
C20 C19 H19 118.6 . . ?
C16 C20 H20 120.0 . . ?
C19 C20 C16 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
O1 C21 C22 116.2(4) . . ?
O2 C21 O1 125.9(4) . . ?
O2 C21 C22 117.9(4) . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 C27 119.5(4) . . ?
C27 C22 C21 120.3(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 O3 119.2(5) . . ?
C26 C25 O3 120.0(5) . . ?
C26 C25 C24 120.9(5) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 120.4 . . ?
C26 C27 C22 119.3(5) . . ?
C26 C27 H27 120.4 . . ?
O3 C28 C29 116.1(4) . . ?
O3 C28 C33 123.0(4) . . ?
C29 C28 C33 121.0(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.1(5) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(4) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C34 120.6(4) . . ?
C32 C31 C30 119.4(5) . . ?
C32 C31 C34 119.9(4) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 119.2(4) . . ?
C28 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
O4 C34 Zn2 53.0(2) . 3_445 ?
O4 C34 C31 118.0(4) . . ?
O5 C34 Zn2 67.7(3) . 3_445 ?
O5 C34 O4 120.6(4) . . ?
O5 C34 C31 121.4(4) . . ?
C31 C34 Zn2 169.5(3) . 3_445 ?
O6 C35 C36 117.2(4) . . ?
O7 C35 O6 125.9(4) . . ?
O7 C35 C36 117.0(4) . . ?
C37 C36 C35 119.6(4) . . ?
C37 C36 C41 119.1(4) . . ?
C41 C36 C35 121.2(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(5) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.4(5) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 O8 118.7(5) . . ?
C38 C39 C40 121.5(5) . . ?
C40 C39 O8 119.8(5) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.8(5) . . ?
C41 C40 H40 120.6 . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.7(5) . . ?
C40 C41 H41 119.7 . . ?
C43 C42 O8 122.8(4) . . ?
C43 C42 C47 121.7(4) . . ?
C47 C42 O8 115.5(4) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 C42 118.2(4) . . ?
C44 C43 H43 120.9 . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.9(5) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C46 118.7(4) . . ?
C44 C45 C48 119.2(5) . . ?
C46 C45 C48 122.1(4) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(4) . . ?
C47 C46 H46 119.6 . . ?
C42 C47 H47 120.7 . . ?
C46 C47 C42 118.6(5) . . ?
C46 C47 H47 120.7 . . ?
O9 C48 Zn1 68.6(3) . 3_545 ?
O9 C48 O10 121.0(4) . . ?
O9 C48 C45 121.0(4) . . ?
O10 C48 Zn1 52.4(2) . 3_545 ?
O10 C48 C45 118.0(4) . . ?
C45 C48 Zn1 170.2(4) . 3_545 ?
C52 N6 C53 118.7(10) . . ?
C52 N6 C54 121.8(11) . . ?
C54 N6 C53 119.5(11) . . ?
O12 C52 N6 124.8(10) . . ?
O12 C52 H52 117.6 . . ?
N6 C52 H52 117.6 . . ?
N6 C53 H53A 109.5 . . ?
N6 C53 H53B 109.5 . . ?
N6 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N6 C54 H54A 109.5 . . ?
N6 C54 H54B 109.5 . . ?
N6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C49 N5 C51 115.4(12) . . ?
C50 N5 C49 125.3(15) . . ?
C50 N5 C51 118.9(15) . . ?
O11 C49 N5 125.7(15) . . ?
O11 C49 H49 117.2 . . ?
N5 C49 H49 117.2 . . ?
N5 C50 H50A 109.5 . . ?
N5 C50 H50B 109.5 . . ?
N5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C51 H51A 109.5 . . ?
N5 C51 H51B 109.5 . . ?
N5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C55 N7 C56 122.4(10) . . ?
C55 N7 C57 121.2(10) . . ?
C56 N7 C57 116.2(11) . . ?
O13 C55 N7 124.0(11) . . ?
O13 C55 H55 118.0 . . ?
N7 C55 H55 118.0 . . ?
N7 C56 H56A 109.5 . . ?
N7 C56 H56B 109.5 . . ?
N7 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C57 H57A 109.5 . . ?
N7 C57 H57B 109.5 . . ?
N7 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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
Zn1 O1 C21 O2 -10.4(8) . . . . ?
Zn1 O1 C21 C22 169.2(3) . . . . ?
Zn1 O6 C35 O7 1.0(7) . . . . ?
Zn1 O6 C35 C36 -178.7(3) . . . . ?
Zn1 O9 C48 O10 -1.5(4) 3_545 . . . ?
Zn1 O9 C48 C45 177.9(4) 3_545 . . . ?
Zn1 O10 C48 O9 1.8(5) 3_545 . . . ?
Zn1 O10 C48 C45 -177.6(4) 3_545 . . . ?
Zn1 N1 C3 C2 172.7(5) . . . . ?
Zn1 N1 C4 C5 -173.2(4) . . . . ?
Zn2 O2 C21 O1 0.4(8) . . . . ?
Zn2 O2 C21 C22 -179.1(3) . . . . ?
Zn2 O4 C34 O5 4.6(5) 3_445 . . . ?
Zn2 O4 C34 C31 -173.7(3) 3_445 . . . ?
Zn2 O5 C34 O4 -4.0(4) 3_445 . . . ?
Zn2 O5 C34 C31 174.2(4) 3_445 . . . ?
Zn2 O7 C35 O6 4.8(10) . . . . ?
Zn2 O7 C35 C36 -175.4(4) . . . . ?
Zn2 N4 C18 C17 173.7(4) 2_463 . . . ?
Zn2 N4 C19 C20 -171.7(5) 2_463 . . . ?
S1 N2 C9 C8 179.0(4) . . . . ?
S1 N2 C9 C10 -1.3(5) . . . . ?
S1 N3 C10 C9 -1.8(5) . . . . ?
S1 N3 C10 C11 -179.8(4) . . . . ?
O1 C21 C22 C23 -7.4(7) . . . . ?
O1 C21 C22 C27 172.6(5) . . . . ?
O2 C21 C22 C23 172.2(5) . . . . ?
O2 C21 C22 C27 -7.8(7) . . . . ?
O3 C25 C26 C27 179.3(5) . . . . ?
O3 C28 C29 C30 178.9(4) . . . . ?
O3 C28 C33 C32 -179.3(5) . . . . ?
O6 C35 C36 C37 -174.7(5) . . . . ?
O6 C35 C36 C41 6.5(7) . . . . ?
O7 C35 C36 C37 5.5(7) . . . . ?
O7 C35 C36 C41 -173.3(5) . . . . ?
O8 C39 C40 C41 -175.3(5) . . . . ?
O8 C42 C43 C44 -179.4(5) . . . . ?
O8 C42 C47 C46 179.1(4) . . . . ?
N1 C4 C5 C1 1.1(9) . . . . ?
N2 S1 N3 C10 1.0(4) . . . . ?
N2 C9 C10 N3 2.1(6) . . . . ?
N2 C9 C10 C11 -179.8(5) . . . . ?
N3 S1 N2 C9 0.2(4) . . . . ?
N3 C10 C11 C12 176.0(5) . . . . ?
N3 C10 C11 C14 -4.7(8) . . . . ?
N4 C19 C20 C16 -1.7(10) . . . . ?
C1 C2 C3 N1 0.1(10) . . . . ?
C1 C6 C7 C8 175.2(5) . . . . ?
C2 C1 C5 C4 -1.8(8) . . . . ?
C2 C1 C6 C7 23.7(9) . . . . ?
C3 N1 C4 C5 0.3(8) . . . . ?
C4 N1 C3 C2 -0.9(8) . . . . ?
C5 C1 C2 C3 1.3(9) . . . . ?
C5 C1 C6 C7 -152.9(6) . . . . ?
C6 C1 C2 C3 -175.5(6) . . . . ?
C6 C1 C5 C4 175.1(5) . . . . ?
C6 C7 C8 C9 -156.0(6) . . . . ?
C6 C7 C8 C13 22.4(9) . . . . ?
C7 C8 C9 N2 -0.3(8) . . . . ?
C7 C8 C9 C10 180.0(5) . . . . ?
C7 C8 C13 C12 -179.5(5) . . . . ?
C8 C9 C10 N3 -178.1(5) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C9 C8 C13 C12 -1.1(8) . . . . ?
C9 C10 C11 C12 -1.9(7) . . . . ?
C9 C10 C11 C14 177.5(5) . . . . ?
C10 C11 C12 C13 2.3(8) . . . . ?
C10 C11 C14 C15 -24.2(9) . . . . ?
C11 C12 C13 C8 -0.9(9) . . . . ?
C11 C14 C15 C16 -175.5(5) . . . . ?
C12 C11 C14 C15 155.1(6) . . . . ?
C13 C8 C9 N2 -178.8(5) . . . . ?
C13 C8 C9 C10 1.4(7) . . . . ?
C14 C11 C12 C13 -177.0(5) . . . . ?
C14 C15 C16 C17 159.3(6) . . . . ?
C14 C15 C16 C20 -19.2(9) . . . . ?
C15 C16 C17 C18 -176.4(5) . . . . ?
C15 C16 C20 C19 178.4(6) . . . . ?
C16 C17 C18 N4 -2.6(8) . . . . ?
C17 C16 C20 C19 -0.2(9) . . . . ?
C18 N4 C19 C20 1.4(9) . . . . ?
C19 N4 C18 C17 0.8(8) . . . . ?
C20 C16 C17 C18 2.2(8) . . . . ?
C21 C22 C23 C24 179.2(5) . . . . ?
C21 C22 C27 C26 -178.9(5) . . . . ?
C22 C23 C24 C25 -0.4(8) . . . . ?
C23 C22 C27 C26 1.2(9) . . . . ?
C23 C24 C25 O3 -179.0(5) . . . . ?
C23 C24 C25 C26 1.4(9) . . . . ?
C24 C25 C26 C27 -1.0(10) . . . . ?
C25 O3 C28 C29 -167.5(4) . . . . ?
C25 O3 C28 C33 13.3(7) . . . . ?
C25 C26 C27 C22 -0.3(10) . . . . ?
C27 C22 C23 C24 -0.8(8) . . . . ?
C28 O3 C25 C24 80.9(6) . . . . ?
C28 O3 C25 C26 -99.4(6) . . . . ?
C28 C29 C30 C31 0.9(7) . . . . ?
C29 C28 C33 C32 1.5(7) . . . . ?
C29 C30 C31 C32 0.5(7) . . . . ?
C29 C30 C31 C34 -179.9(4) . . . . ?
C30 C31 C32 C33 -0.9(7) . . . . ?
C30 C31 C34 Zn2 -28(2) . . . 3_445 ?
C30 C31 C34 O4 0.9(7) . . . . ?
C30 C31 C34 O5 -177.3(4) . . . . ?
C31 C32 C33 C28 -0.1(8) . . . . ?
C32 C31 C34 Zn2 151.6(16) . . . 3_445 ?
C32 C31 C34 O4 -179.4(4) . . . . ?
C32 C31 C34 O5 2.3(7) . . . . ?
C33 C28 C29 C30 -1.9(7) . . . . ?
C34 C31 C32 C33 179.5(4) . . . . ?
C35 C36 C37 C38 -178.4(5) . . . . ?
C35 C36 C41 C40 178.0(5) . . . . ?
C36 C37 C38 C39 1.2(8) . . . . ?
C37 C36 C41 C40 -0.8(8) . . . . ?
C37 C38 C39 O8 175.0(5) . . . . ?
C37 C38 C39 C40 -2.5(8) . . . . ?
C38 C39 C40 C41 2.2(8) . . . . ?
C39 O8 C42 C43 -7.0(7) . . . . ?
C39 O8 C42 C47 174.6(4) . . . . ?
C39 C40 C41 C36 -0.5(8) . . . . ?
C41 C36 C37 C38 0.5(8) . . . . ?
C42 O8 C39 C38 102.0(6) . . . . ?
C42 O8 C39 C40 -80.4(6) . . . . ?
C42 C43 C44 C45 0.8(8) . . . . ?
C43 C42 C47 C46 0.7(8) . . . . ?
C43 C44 C45 C46 0.0(7) . . . . ?
C43 C44 C45 C48 -177.5(5) . . . . ?
C44 C45 C46 C47 -0.5(7) . . . . ?
C44 C45 C48 O9 9.5(7) . . . . ?
C44 C45 C48 O10 -171.0(4) . . . . ?
C45 C46 C47 C42 0.2(7) . . . . ?
C46 C45 C48 O9 -167.9(5) . . . . ?
C46 C45 C48 O10 11.5(7) . . . . ?
C47 C42 C43 C44 -1.1(8) . . . . ?
C48 C45 C46 C47 177.0(5) . . . . ?
C53 N6 C52 O12 2.6(16) . . . . ?
C54 N6 C52 O12 -175.0(11) . . . . ?
C50 N5 C49 O11 -1(3) . . . . ?
C51 N5 C49 O11 172.1(16) . . . . ?
C56 N7 C55 O13 -176.7(12) . . . . ?
C57 N7 C55 O13 -0.9(19) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1583595'
_audit_update_record             
;
2017-11-02 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H78 N12 O22 S3 Zn4'
_chemical_formula_weight         2349.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.3978(6)
_cell_length_b                   14.4690(8)
_cell_length_c                   15.9117(5)
_cell_angle_alpha                95.510(4)
_cell_angle_beta                 104.353(4)
_cell_angle_gamma                116.956(5)
_cell_volume                     2584.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    6828
_cell_measurement_theta_max      73.8450
_cell_measurement_theta_min      3.9050

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             1202
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    2.295
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17508
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.531
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_full        67.077
_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             9213
_reflns_number_gt                6865
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

# SQUEEZE RESULTS (Version =  50315)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.376 0.988 0.817 16 5 ' '
2 0.500 0.500 0.500 63 12 ' '
3 0.623 0.012 0.183 16 5 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;The unit cell contains 2 water  molecules 
which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions by SQUEEZE/PLATON.
;

# start Validation Reply Form
_vrf_CHEMW03_a151103c_sq         
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The unit cell contains 2 water  molecules 
which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions by SQUEEZE/PLATON
;
# end Validation Reply Form

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1777P)²+0.3747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9213
_refine_ls_number_parameters     798
_refine_ls_number_restraints     1137
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.2729
_refine_ls_wR_factor_gt          0.2333
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.08015(5) 0.05385(5) 0.34797(4) 0.0272(2) Uani 1 1 d . U . . .
Zn2 Zn -0.09007(5) 0.02470(5) 0.12943(4) 0.0257(2) Uani 1 1 d . U . . .
S1 S 0.60214(19) 0.2048(2) 1.01138(12) 0.0768(6) Uani 1 1 d . U . . .
O1 O 0.1753(3) 0.1238(3) 0.2736(2) 0.0353(8) Uani 1 1 d . U . . .
O2 O 0.0761(3) 0.1154(3) 0.1347(2) 0.0302(7) Uani 1 1 d . U . . .
O3 O 0.6070(3) 0.3993(3) 0.1468(3) 0.0372(8) Uani 1 1 d . U . . .
O4 O 0.7250(4) 0.8754(3) 0.1338(3) 0.0410(9) Uani 1 1 d . U . . .
O5 O 0.8900(3) 0.8816(3) 0.1283(2) 0.0357(8) Uani 1 1 d . U . . .
O6 O 0.0094(3) 0.1468(3) 0.3643(3) 0.0388(8) Uani 1 1 d . U . . .
O7 O -0.1073(3) 0.1081(3) 0.2230(3) 0.0423(9) Uani 1 1 d . U . . .
O8 O -0.2212(4) 0.4425(3) 0.3926(3) 0.0395(8) Uani 1 1 d . U . . .
O9 O -0.0546(4) 0.9179(3) 0.3548(3) 0.0417(9) Uani 1 1 d . U . . .
O10 O 0.0761(4) 0.8931(3) 0.3135(3) 0.0456(9) Uani 1 1 d . U . . .
N1 N 0.2142(4) 0.1046(4) 0.4669(3) 0.0363(9) Uani 1 1 d . U . . .
N2 N 0.5783(6) 0.2125(6) 0.9100(4) 0.0621(14) Uani 1 1 d . U . . .
N3 N 0.7450(6) 0.2602(6) 1.0442(4) 0.0659(14) Uani 1 1 d . U . . .
N5 N -0.1733(4) 0.0386(3) 0.0107(3) 0.0269(8) Uani 1 1 d . U . . .
C1 C 0.3992(5) 0.1656(5) 0.6270(4) 0.0418(11) Uani 1 1 d . U . . .
C2 C 0.2866(5) 0.0833(5) 0.6114(4) 0.0460(13) Uani 1 1 d . U . . .
H2 H 0.2701 0.0465 0.6554 0.055 Uiso 1 1 calc R U . . .
C3 C 0.1976(5) 0.0544(5) 0.5320(4) 0.0400(11) Uani 1 1 d . U . . .
H3 H 0.1229 -0.0027 0.5236 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3218(6) 0.1881(6) 0.4816(4) 0.0525(15) Uani 1 1 d . U . . .
H4 H 0.3337 0.2264 0.4380 0.063 Uiso 1 1 calc R U . . .
C5 C 0.4154(6) 0.2195(6) 0.5582(4) 0.0581(16) Uani 1 1 d . U . . .
H5 H 0.4894 0.2765 0.5647 0.070 Uiso 1 1 calc R U . . .
C6 C 0.4934(6) 0.1948(5) 0.7127(4) 0.0460(12) Uani 1 1 d . U . . .
H6 H 0.4688 0.1682 0.7592 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6060(6) 0.2532(6) 0.7299(4) 0.0516(13) Uani 1 1 d . U . . .
H7 H 0.6301 0.2825 0.6841 0.062 Uiso 1 1 calc R U . . .
C8 C 0.7014(6) 0.2789(5) 0.8141(4) 0.0466(12) Uani 1 1 d . U . . .
C9 C 0.6816(6) 0.2571(6) 0.8944(4) 0.0509(12) Uani 1 1 d . U . . .
C10 C 0.7805(6) 0.2857(6) 0.9744(4) 0.0527(13) Uani 1 1 d . U . . .
C11 C 0.8980(6) 0.3369(5) 0.9743(4) 0.0517(12) Uani 1 1 d D U . . .
C12 C 0.9162(6) 0.3573(5) 0.8959(4) 0.0479(12) Uani 1 1 d . U . . .
H12 H 0.9929 0.3894 0.8932 0.057 Uiso 1 1 calc R U . . .
C13 C 0.8164(6) 0.3292(5) 0.8159(5) 0.0476(12) Uani 1 1 d . U . . .
H13 H 0.8320 0.3463 0.7640 0.057 Uiso 1 1 calc R U . . .
C21 C -0.2917(5) 0.0300(4) -0.1657(3) 0.0377(10) Uani 1 1 d D U . . .
C22 C -0.1666(5) 0.0756(4) -0.1324(3) 0.0366(11) Uani 1 1 d . U . . .
H22 H -0.1212 0.1044 -0.1686 0.044 Uiso 1 1 calc R U . . .
C23 C -0.1129(5) 0.0768(4) -0.0458(3) 0.0325(10) Uani 1 1 d . U . . .
H23 H -0.0311 0.1053 -0.0255 0.039 Uiso 1 1 calc R U . . .
C24 C -0.2907(5) -0.0022(4) -0.0204(3) 0.0343(10) Uani 1 1 d . U . . .
H24 H -0.3338 -0.0286 0.0178 0.041 Uiso 1 1 calc R U . . .
C25 C -0.3516(5) -0.0071(5) -0.1059(3) 0.0361(11) Uani 1 1 d . U . . .
H25 H -0.4333 -0.0354 -0.1237 0.043 Uiso 1 1 calc R U . . .
C34 C 0.1696(4) 0.1455(4) 0.1989(3) 0.0282(9) Uani 1 1 d . U . . .
C35 C 0.2845(4) 0.2139(4) 0.1841(3) 0.0272(9) Uani 1 1 d . U . . .
C36 C 0.2864(5) 0.2372(4) 0.1019(3) 0.0320(10) Uani 1 1 d . U . . .
H36 H 0.2156 0.2110 0.0552 0.038 Uiso 1 1 calc R U . . .
C37 C 0.3942(5) 0.2999(5) 0.0889(4) 0.0384(11) Uani 1 1 d . U . . .
H37 H 0.3959 0.3137 0.0332 0.046 Uiso 1 1 calc R U . . .
C38 C 0.4982(4) 0.3412(4) 0.1597(4) 0.0335(10) Uani 1 1 d . U . . .
C39 C 0.4988(5) 0.3183(5) 0.2416(4) 0.0395(11) Uani 1 1 d . U . . .
H39 H 0.5695 0.3452 0.2884 0.047 Uiso 1 1 calc R U . . .
C40 C 0.3902(5) 0.2535(4) 0.2522(3) 0.0337(10) Uani 1 1 d . U . . .
H40 H 0.3891 0.2366 0.3070 0.040 Uiso 1 1 calc R U . . .
C41 C 0.6426(5) 0.5029(4) 0.1398(3) 0.0318(10) Uani 1 1 d . U . . .
C42 C 0.5808(5) 0.5552(4) 0.1503(4) 0.0348(10) Uani 1 1 d . U . . .
H42 H 0.5079 0.5190 0.1590 0.042 Uiso 1 1 calc R U . . .
C43 C 0.6277(5) 0.6618(4) 0.1478(3) 0.0319(10) Uani 1 1 d . U . . .
H43 H 0.5863 0.6973 0.1553 0.038 Uiso 1 1 calc R U . . .
C44 C 0.7363(4) 0.7158(4) 0.1341(3) 0.0308(10) Uani 1 1 d . U . . .
C45 C 0.7964(4) 0.6622(4) 0.1223(3) 0.0333(10) Uani 1 1 d . U . . .
H45 H 0.8690 0.6980 0.1130 0.040 Uiso 1 1 calc R U . . .
C46 C 0.7500(4) 0.5554(4) 0.1242(4) 0.0335(10) Uani 1 1 d . U . . .
H46 H 0.7903 0.5192 0.1151 0.040 Uiso 1 1 calc R U . . .
C47 C 0.7860(4) 0.8304(4) 0.1334(3) 0.0293(9) Uani 1 1 d . U . . .
C48 C -0.0655(4) 0.1542(4) 0.3037(3) 0.0318(10) Uani 1 1 d . U . . .
C49 C -0.1099(5) 0.2277(4) 0.3297(4) 0.0364(10) Uani 1 1 d . U . . .
C50 C -0.0709(5) 0.2853(5) 0.4167(4) 0.0398(11) Uani 1 1 d . U . . .
H50 H -0.0188 0.2764 0.4614 0.048 Uiso 1 1 calc R U . . .
C51 C -0.1088(6) 0.3560(5) 0.4377(4) 0.0447(12) Uani 1 1 d . U . . .
H51 H -0.0847 0.3930 0.4965 0.054 Uiso 1 1 calc R U . . .
C52 C -0.1824(5) 0.3711(4) 0.3704(4) 0.0377(10) Uani 1 1 d . U . . .
C53 C -0.2204(6) 0.3176(5) 0.2835(4) 0.0475(12) Uani 1 1 d . U . . .
H53 H -0.2697 0.3296 0.2390 0.057 Uiso 1 1 calc R U . . .
C54 C -0.1841(6) 0.2448(5) 0.2628(4) 0.0495(13) Uani 1 1 d . U . . .
H54 H -0.2096 0.2073 0.2039 0.059 Uiso 1 1 calc R U . . .
C55 C -0.1691(5) 0.5413(4) 0.3747(3) 0.0320(10) Uani 1 1 d . U . . .
C56 C -0.2209(4) 0.6050(4) 0.3882(3) 0.0324(10) Uani 1 1 d . U . . .
H56 H -0.2880 0.5786 0.4058 0.039 Uiso 1 1 calc R U . . .
C57 C -0.1709(4) 0.7063(4) 0.3752(3) 0.0298(10) Uani 1 1 d . U . . .
H57 H -0.2046 0.7485 0.3846 0.036 Uiso 1 1 calc R U . . .
C58 C -0.0713(5) 0.7478(4) 0.3483(3) 0.0340(10) Uani 1 1 d . U . . .
C59 C -0.0229(5) 0.6820(4) 0.3333(3) 0.0349(10) Uani 1 1 d . U . . .
H59 H 0.0434 0.7078 0.3148 0.042 Uiso 1 1 calc R U . . .
C60 C -0.0724(5) 0.5800(4) 0.3456(3) 0.0348(10) Uani 1 1 d . U . . .
H60 H -0.0404 0.5369 0.3343 0.042 Uiso 1 1 calc R U . . .
C61 C -0.0129(5) 0.8575(4) 0.3374(3) 0.0351(10) Uani 1 1 d . U . . .
S2' S -0.2813(8) 0.1571(6) -0.5027(6) 0.0430(14) Uani 0.263(4) 1 d D U P A 1
N6' N -0.3179(16) 0.1285(14) -0.4133(10) 0.0384(16) Uani 0.263(4) 1 d D U P A 1
N7' N -0.4122(11) 0.1114(15) -0.5766(13) 0.0386(16) Uani 0.263(4) 1 d D U P A 1
C14 C 1.0136(8) 0.3758(11) 1.0459(5) 0.0491(18) Uani 0.527(5) 1 d D U P B 1
H14 H 1.0811 0.4009 1.0288 0.059 Uiso 0.527(5) 1 calc R U P B 1
C15 C 1.0281(7) 0.3775(10) 1.1294(4) 0.0495(17) Uani 0.527(5) 1 d D U P B 1
H15 H 0.9570 0.3486 1.1416 0.059 Uiso 0.527(5) 1 calc R U P B 1
C16 C 1.1319(5) 0.4151(7) 1.2093(3) 0.0450(15) Uani 0.527(5) 1 d DG U P B 1
C20 C 1.2417(5) 0.4411(7) 1.2005(4) 0.0496(16) Uani 0.527(5) 1 d DG U P B 1
H20 H 1.2487 0.4325 1.1440 0.060 Uiso 0.527(5) 1 calc R U P B 1
C19 C 1.3408(5) 0.4801(7) 1.2763(5) 0.0522(16) Uani 0.527(5) 1 d G U P B 1
H19 H 1.4142 0.4975 1.2704 0.063 Uiso 0.527(5) 1 calc R U P B 1
N4 N 1.3302(5) 0.4930(7) 1.3608(4) 0.0536(17) Uani 0.527(5) 1 d G U P B 1
C18 C 1.2205(6) 0.4670(7) 1.3695(3) 0.0552(18) Uani 0.527(5) 1 d G U P B 1
H18 H 1.2134 0.4757 1.4260 0.066 Uiso 0.527(5) 1 calc R U P B 1
C17 C 1.1214(5) 0.4281(7) 1.2938(4) 0.0528(18) Uani 0.527(5) 1 d DG U P B 1
H17 H 1.0479 0.4107 1.2996 0.063 Uiso 0.527(5) 1 calc R U P B 1
C26' C -0.3387(10) 0.0359(11) -0.2527(5) 0.0436(12) Uani 0.474(9) 1 d D U P A 1
H26' H -0.2855 0.0896 -0.2724 0.052 Uiso 0.474(9) 1 d R U P A 1
C27' C -0.4476(9) -0.0192(8) -0.3078(6) 0.0386(12) Uani 0.526(9) 1 d D U P A 1
H27' H -0.5027 -0.0653 -0.2845 0.046 Uiso 0.526(9) 1 d R U P A 1
C31' C -0.604(2) -0.0301(19) -0.5816(10) 0.0364(16) Uani 0.263(4) 1 d G U P A 1
C32' C -0.6701(13) -0.094(2) -0.5340(17) 0.0380(15) Uani 0.263(4) 1 d G U P A 1
H32' H -0.7276 -0.1577 -0.5751 0.046 Uiso 0.263(4) 1 d R U P A 1
C33' C -0.615(2) -0.089(3) -0.4460(16) 0.0383(14) Uani 0.263(4) 1 d G U P A 1
H33' H -0.6452 -0.1518 -0.4271 0.046 Uiso 0.263(4) 1 d R U P A 1
C28' C -0.494(2) -0.020(3) -0.4056(9) 0.0373(14) Uani 0.263(4) 1 d DG U P A 1
C29' C -0.4279(14) 0.044(2) -0.4532(12) 0.0370(13) Uani 0.263(4) 1 d DG U P A 1
C30' C -0.483(2) 0.039(2) -0.5412(12) 0.0365(14) Uani 0.263(4) 1 d DG U P A 1
S2 S -0.7114(9) -0.1859(7) -0.5067(6) 0.0430(14) Uani 0.237(4) 1 d D U P A 2
N6 N -0.5940(15) -0.0934(15) -0.4257(12) 0.0384(16) Uani 0.237(4) 1 d D U P A 2
N7 N -0.6840(17) -0.1063(15) -0.5748(13) 0.0386(16) Uani 0.237(4) 1 d D U P A 2
C14' C 0.9799(10) 0.3493(12) 1.0628(7) 0.049(2) Uani 0.473(5) 1 d D U P B 2
H14' H 0.9454 0.3173 1.1038 0.059 Uiso 0.473(5) 1 calc R U P B 2
C15' C 1.0958(9) 0.4011(11) 1.0880(7) 0.0478(18) Uani 0.473(5) 1 d D U P B 2
H15' H 1.1282 0.4312 1.0455 0.057 Uiso 0.473(5) 1 calc R U P B 2
C16' C 1.1816(7) 0.4183(7) 1.1742(4) 0.0489(17) Uani 0.473(5) 1 d DG U P B 2
C20' C 1.3012(8) 0.4894(7) 1.1917(5) 0.0480(19) Uani 0.473(5) 1 d G U P B 2
H20' H 1.3266 0.5226 1.1479 0.058 Uiso 0.473(5) 1 calc R U P B 2
C19' C 1.3829(6) 0.5110(7) 1.2747(6) 0.0554(19) Uani 0.473(5) 1 d G U P B 2
H19' H 1.4629 0.5586 1.2864 0.066 Uiso 0.473(5) 1 calc R U P B 2
N0AA N 1.3449(7) 0.4615(7) 1.3401(4) 0.0547(19) Uani 0.473(5) 1 d G U P B 2
C18' C 1.2253(7) 0.3903(8) 1.3226(5) 0.0571(18) Uani 0.473(5) 1 d G U P B 2
H18' H 1.1999 0.3572 1.3664 0.068 Uiso 0.473(5) 1 calc R U P B 2
C17' C 1.1437(6) 0.3687(7) 1.2396(6) 0.0547(19) Uani 0.473(5) 1 d G U P B 2
H17' H 1.0637 0.3211 1.2279 0.066 Uiso 0.473(5) 1 calc R U P B 2
C26 C -0.3657(10) 0.0098(10) -0.2619(5) 0.0436(12) Uani 0.526(9) 1 d D U P A 2
H26 H -0.4471 -0.0356 -0.2781 0.052 Uiso 0.526(9) 1 d R U P A 2
C27 C -0.3254(10) 0.0517(9) -0.3260(5) 0.0386(12) Uani 0.474(9) 1 d D U P A 2
H27 H -0.2439 0.0883 -0.3145 0.046 Uiso 0.474(9) 1 d R U P A 2
C28 C -0.398(2) 0.043(2) -0.4181(11) 0.0373(14) Uani 0.237(4) 1 d DG U P A 2
C33 C -0.3287(16) 0.108(2) -0.4636(18) 0.0383(14) Uani 0.237(4) 1 d G U P A 2
H33 H -0.2487 0.1539 -0.4326 0.046 Uiso 0.237(4) 1 d R U P A 2
C32 C -0.378(2) 0.098(3) -0.5539(18) 0.0380(15) Uani 0.237(4) 1 d G U P A 2
H32 H -0.3290 0.1398 -0.5833 0.046 Uiso 0.237(4) 1 d R U P A 2
C31 C -0.497(2) 0.024(3) -0.5988(10) 0.0364(16) Uani 0.237(4) 1 d G U P A 2
C30 C -0.5659(15) -0.041(3) -0.5533(13) 0.0365(14) Uani 0.237(4) 1 d DG U P A 2
C29 C -0.516(2) -0.031(2) -0.4630(13) 0.0370(13) Uani 0.237(4) 1 d DG U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.965(3) . ?
Zn1 O6 1.997(4) . ?
Zn1 O9 2.014(4) 1_545 ?
Zn1 N1 2.049(4) . ?
Zn1 O10 2.311(5) 1_545 ?
Zn1 C61 2.499(5) 1_545 ?
Zn2 O7 1.950(4) . ?
Zn2 O5 1.962(4) 1_445 ?
Zn2 O2 1.981(3) . ?
Zn2 N5 2.021(4) . ?
Zn2 O4 2.464(4) 1_445 ?
Zn2 C47 2.553(5) 1_445 ?
S1 N2 1.590(6) . ?
S1 N3 1.616(7) . ?
O1 C34 1.251(6) . ?
O2 C34 1.259(6) . ?
O3 C41 1.377(6) . ?
O3 C38 1.394(6) . ?
O4 C47 1.254(7) . ?
O4 Zn2 2.464(4) 1_665 ?
O5 C47 1.276(6) . ?
O5 Zn2 1.962(4) 1_665 ?
O6 C48 1.259(7) . ?
O7 C48 1.245(6) . ?
O8 C55 1.373(7) . ?
O8 C52 1.405(7) . ?
O9 C61 1.274(7) . ?
O9 Zn1 2.014(4) 1_565 ?
O10 C61 1.240(7) . ?
O10 Zn1 2.311(5) 1_565 ?
N1 C3 1.328(7) . ?
N1 C4 1.339(8) . ?
N2 C9 1.336(10) . ?
N3 C10 1.333(10) . ?
N5 C24 1.336(7) . ?
N5 C23 1.348(7) . ?
C1 C2 1.373(9) . ?
C1 C5 1.408(10) . ?
C1 C6 1.478(8) . ?
C2 C3 1.375(8) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.372(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.289(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.480(9) . ?
C7 H7 0.9300 . ?
C8 C13 1.365(9) . ?
C8 C9 1.405(10) . ?
C9 C10 1.453(9) . ?
C10 C11 1.404(10) . ?
C11 C12 1.364(10) . ?
C11 C14 1.491(7) . ?
C11 C14' 1.492(9) . ?
C12 C13 1.461(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C21 C25 1.386(8) . ?
C21 C26' 1.400(8) . ?
C21 C22 1.419(8) . ?
C21 C26 1.520(8) . ?
C22 C23 1.383(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.379(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C34 C35 1.499(7) . ?
C35 C40 1.376(7) . ?
C35 C36 1.385(7) . ?
C36 C37 1.396(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.380(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.374(8) . ?
C39 C40 1.393(8) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.377(8) . ?
C41 C46 1.390(7) . ?
C42 C43 1.386(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.379(8) . ?
C44 C47 1.483(7) . ?
C45 C46 1.386(7) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 Zn2 2.553(5) 1_665 ?
C48 C49 1.504(7) . ?
C49 C50 1.381(8) . ?
C49 C54 1.390(8) . ?
C50 C51 1.380(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.372(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.363(8) . ?
C53 C54 1.391(9) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C60 1.376(8) . ?
C55 C56 1.412(8) . ?
C56 C57 1.371(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.389(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.406(8) . ?
C58 C61 1.468(7) . ?
C59 C60 1.375(8) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 Zn1 2.499(5) 1_565 ?
S2' C32' 1.16(3) 2_454 ?
S2' C33' 1.27(3) 2_454 ?
S2' N7' 1.634(9) . ?
S2' N6' 1.647(9) . ?
N6' C32' 0.87(5) 2_454 ?
N6' C31' 1.31(3) 2_454 ?
N6' C29' 1.351(10) . ?
N7' C33' 0.66(5) 2_454 ?
N7' C28' 1.29(4) 2_454 ?
N7' C30' 1.340(9) . ?
N7' C32' 1.94(4) 2_454 ?
C14 C15 1.290(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.467(6) . ?
C15 H15 0.9300 . ?
C16 C20 1.3900 . ?
C16 C17 1.3900 . ?
C20 C19 1.3900 . ?
C20 H20 0.9300 . ?
C19 N4 1.3900 . ?
C19 H19 0.9300 . ?
N4 C18 1.3900 . ?
C18 C17 1.3900 . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C26' C27' 1.308(9) . ?
C26' H26' 0.9300 . ?
C27' C28' 1.522(9) . ?
C27' H27' 0.9300 . ?
C31' C29' 0.72(3) 2_454 ?
C31' C28' 1.26(6) 2_454 ?
C31' N6' 1.31(3) 2_454 ?
C31' C32' 1.3900 . ?
C31' C30' 1.3900 . ?
C32' N6' 0.87(3) 2_454 ?
C32' S2' 1.16(2) 2_454 ?
C32' C29' 1.26(4) 2_454 ?
C32' C33' 1.3900 . ?
C32' C30' 1.84(3) 2_454 ?
C32' N7' 1.94(3) 2_454 ?
C32' H32' 0.9297 . ?
C33' N7' 0.66(3) 2_454 ?
C33' C30' 1.26(4) 2_454 ?
C33' S2' 1.27(3) 2_454 ?
C33' C28' 1.3900 . ?
C33' C29' 1.91(3) 2_454 ?
C33' H33' 0.9298 . ?
C28' C30' 0.80(3) 2_454 ?
C28' C31' 1.26(3) 2_454 ?
C28' N7' 1.29(3) 2_454 ?
C28' C29' 1.3900 . ?
C29' C31' 0.72(3) 2_454 ?
C29' C30' 1.22(4) 2_454 ?
C29' C32' 1.26(4) 2_454 ?
C29' C30' 1.3900 . ?
C29' C29' 1.88(3) 2_454 ?
C29' C33' 1.91(4) 2_454 ?
C30' C28' 0.80(4) 2_454 ?
C30' C29' 1.22(4) 2_454 ?
C30' C33' 1.26(4) 2_454 ?
C30' C30' 1.82(3) 2_454 ?
C30' C32' 1.84(5) 2_454 ?
S2 C33 1.21(4) 2_454 ?
S2 C32 1.34(4) 2_454 ?
S2 N6 1.638(10) . ?
S2 N7 1.640(10) . ?
N6 C32 0.40(5) 2_454 ?
N6 C31 1.11(4) 2_454 ?
N6 C29 1.343(10) . ?
N6 C33 1.75(4) 2_454 ?
N7 C33 0.60(4) 2_454 ?
N7 C28 1.10(4) 2_454 ?
N7 C30 1.351(10) . ?
N7 C27 1.838(15) 2_454 ?
C14' C15' 1.309(9) . ?
C14' H14' 0.9300 . ?
C15' C16' 1.470(8) . ?
C15' H15' 0.9300 . ?
C16' C20' 1.3900 . ?
C16' C17' 1.3900 . ?
C20' C19' 1.3900 . ?
C20' H20' 0.9300 . ?
C19' N0AA 1.3900 . ?
C19' H19' 0.9300 . ?
N0AA C18' 1.3900 . ?
C18' C17' 1.3900 . ?
C18' H18' 0.9300 . ?
C17' H17' 0.9300 . ?
C26 C27 1.339(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.501(7) . ?
C27 N7 1.838(16) 2_454 ?
C27 H27 0.9301 . ?
C28 C30 0.56(3) 2_454 ?
C28 N7 1.10(4) 2_454 ?
C28 C33 1.3900 . ?
C28 C29 1.3900 . ?
C28 C31 1.42(6) 2_454 ?
C28 C29 1.902(19) 2_454 ?
C33 N7 0.60(3) 2_454 ?
C33 S2 1.21(3) 2_454 ?
C33 C32 1.3900 . ?
C33 C30 1.42(5) 2_454 ?
C33 N6 1.75(3) 2_454 ?
C33 C29 1.84(3) 2_454 ?
C33 H33 0.9298 . ?
C32 N6 0.40(3) 2_454 ?
C32 S2 1.34(3) 2_454 ?
C32 C31 1.3900 . ?
C32 C29 1.42(4) 2_454 ?
C32 H32 0.9301 . ?
C31 C29 0.94(3) 2_454 ?
C31 N6 1.11(3) 2_454 ?
C31 C30 1.3900 . ?
C31 C28 1.42(4) 2_454 ?
C30 C28 0.56(3) 2_454 ?
C30 C29 1.06(4) 2_454 ?
C30 C29 1.3900 . ?
C30 C33 1.42(4) 2_454 ?
C30 C30 1.91(3) 2_454 ?
C29 C31 0.94(4) 2_454 ?
C29 C30 1.06(5) 2_454 ?
C29 C32 1.42(4) 2_454 ?
C29 C29 1.58(3) 2_454 ?
C29 C33 1.84(5) 2_454 ?
C29 C28 1.90(2) 2_454 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O6 100.74(17) . . ?
O1 Zn1 O9 145.28(17) . 1_545 ?
O6 Zn1 O9 96.78(17) . 1_545 ?
O1 Zn1 N1 98.96(17) . . ?
O6 Zn1 N1 103.24(18) . . ?
O9 Zn1 N1 105.90(18) 1_545 . ?
O1 Zn1 O10 95.80(15) . 1_545 ?
O6 Zn1 O10 155.03(16) . 1_545 ?
O9 Zn1 O10 59.82(16) 1_545 1_545 ?
N1 Zn1 O10 92.42(17) . 1_545 ?
O1 Zn1 C61 122.94(17) . 1_545 ?
O6 Zn1 C61 127.10(18) . 1_545 ?
O9 Zn1 C61 30.44(18) 1_545 1_545 ?
N1 Zn1 C61 98.17(18) . 1_545 ?
O10 Zn1 C61 29.54(17) 1_545 1_545 ?
O7 Zn2 O5 123.98(17) . 1_445 ?
O7 Zn2 O2 103.46(16) . . ?
O5 Zn2 O2 105.38(15) 1_445 . ?
O7 Zn2 N5 107.56(17) . . ?
O5 Zn2 N5 113.99(16) 1_445 . ?
O2 Zn2 N5 98.84(15) . . ?
O7 Zn2 O4 85.04(16) . 1_445 ?
O5 Zn2 O4 58.15(15) 1_445 1_445 ?
O2 Zn2 O4 163.06(15) . 1_445 ?
N5 Zn2 O4 92.34(15) . 1_445 ?
O7 Zn2 C47 105.00(17) . 1_445 ?
O5 Zn2 C47 29.28(17) 1_445 1_445 ?
O2 Zn2 C47 134.46(16) . 1_445 ?
N5 Zn2 C47 105.44(16) . 1_445 ?
O4 Zn2 C47 28.88(16) 1_445 1_445 ?
N2 S1 N3 99.4(3) . . ?
C34 O1 Zn1 143.9(3) . . ?
C34 O2 Zn2 128.1(3) . . ?
C41 O3 C38 118.3(4) . . ?
C47 O4 Zn2 79.5(3) . 1_665 ?
C47 O5 Zn2 102.0(3) . 1_665 ?
C48 O6 Zn1 125.6(3) . . ?
C48 O7 Zn2 144.5(4) . . ?
C55 O8 C52 118.0(5) . . ?
C61 O9 Zn1 96.3(3) . 1_565 ?
C61 O10 Zn1 83.6(4) . 1_565 ?
C3 N1 C4 117.4(5) . . ?
C3 N1 Zn1 120.9(4) . . ?
C4 N1 Zn1 121.7(4) . . ?
C9 N2 S1 108.9(5) . . ?
C10 N3 S1 108.0(5) . . ?
C24 N5 C23 117.1(4) . . ?
C24 N5 Zn2 122.3(3) . . ?
C23 N5 Zn2 120.0(3) . . ?
C2 C1 C5 115.6(5) . . ?
C2 C1 C6 120.2(6) . . ?
C5 C1 C6 124.1(6) . . ?
C1 C2 C3 121.3(6) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
N1 C3 C2 122.6(6) . . ?
N1 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
N1 C4 C5 123.0(6) . . ?
N1 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C1 119.9(6) . . ?
C4 C5 H5 120.0 . . ?
C1 C5 H5 120.0 . . ?
C7 C6 C1 126.9(7) . . ?
C7 C6 H6 116.6 . . ?
C1 C6 H6 116.6 . . ?
C6 C7 C8 127.4(7) . . ?
C6 C7 H7 116.3 . . ?
C8 C7 H7 116.3 . . ?
C13 C8 C9 116.9(6) . . ?
C13 C8 C7 119.1(6) . . ?
C9 C8 C7 124.0(6) . . ?
N2 C9 C8 127.9(6) . . ?
N2 C9 C10 111.6(6) . . ?
C8 C9 C10 120.5(6) . . ?
N3 C10 C11 126.5(6) . . ?
N3 C10 C9 112.1(6) . . ?
C11 C10 C9 121.4(6) . . ?
C12 C11 C10 117.6(6) . . ?
C12 C11 C14 110.2(7) . . ?
C10 C11 C14 132.2(7) . . ?
C12 C11 C14' 132.3(8) . . ?
C10 C11 C14' 109.9(7) . . ?
C11 C12 C13 120.6(6) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 122.9(6) . . ?
C8 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C25 C21 C26' 127.7(7) . . ?
C25 C21 C22 116.2(4) . . ?
C26' C21 C22 115.9(6) . . ?
C25 C21 C26 117.5(6) . . ?
C22 C21 C26 126.0(6) . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
N5 C23 C22 123.2(5) . . ?
N5 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
N5 C24 C25 123.5(5) . . ?
N5 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
C24 C25 C21 120.5(5) . . ?
C24 C25 H25 119.8 . . ?
C21 C25 H25 119.8 . . ?
O1 C34 O2 126.0(5) . . ?
O1 C34 C35 117.2(4) . . ?
O2 C34 C35 116.7(4) . . ?
C40 C35 C36 119.0(5) . . ?
C40 C35 C34 120.1(4) . . ?
C36 C35 C34 120.9(4) . . ?
C35 C36 C37 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 119.2(5) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C39 C38 C37 121.7(5) . . ?
C39 C38 O3 118.1(5) . . ?
C37 C38 O3 120.0(5) . . ?
C38 C39 C40 117.9(5) . . ?
C38 C39 H39 121.0 . . ?
C40 C39 H39 121.0 . . ?
C35 C40 C39 122.0(5) . . ?
C35 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C42 C41 O3 124.0(4) . . ?
C42 C41 C46 120.5(5) . . ?
O3 C41 C46 115.4(5) . . ?
C41 C42 C43 119.8(5) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 120.3(5) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 119.4(5) . . ?
C45 C44 C47 121.2(5) . . ?
C43 C44 C47 119.4(5) . . ?
C44 C45 C46 120.8(5) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 119.2(5) . . ?
C45 C46 H46 120.4 . . ?
C41 C46 H46 120.4 . . ?
O4 C47 O5 120.3(4) . . ?
O4 C47 C44 120.7(5) . . ?
O5 C47 C44 118.9(5) . . ?
O4 C47 Zn2 71.6(3) . 1_665 ?
O5 C47 Zn2 48.8(2) . 1_665 ?
C44 C47 Zn2 167.7(4) . 1_665 ?
O7 C48 O6 127.3(5) . . ?
O7 C48 C49 115.1(5) . . ?
O6 C48 C49 117.6(4) . . ?
C50 C49 C54 119.2(5) . . ?
C50 C49 C48 121.9(5) . . ?
C54 C49 C48 118.6(5) . . ?
C51 C50 C49 120.6(5) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 119.0(5) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C53 C52 C51 122.1(5) . . ?
C53 C52 O8 119.3(5) . . ?
C51 C52 O8 118.5(5) . . ?
C52 C53 C54 118.8(5) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C49 C54 C53 120.3(5) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
O8 C55 C60 124.5(5) . . ?
O8 C55 C56 115.6(5) . . ?
C60 C55 C56 119.9(5) . . ?
C57 C56 C55 119.0(5) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C56 C57 C58 121.9(5) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 H57 119.0 . . ?
C57 C58 C59 118.0(5) . . ?
C57 C58 C61 123.1(5) . . ?
C59 C58 C61 118.9(5) . . ?
C60 C59 C58 120.8(5) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C55 120.4(5) . . ?
C59 C60 H60 119.8 . . ?
C55 C60 H60 119.8 . . ?
O10 C61 O9 119.6(5) . . ?
O10 C61 C58 122.0(5) . . ?
O9 C61 C58 118.3(5) . . ?
O10 C61 Zn1 66.8(3) . 1_565 ?
O9 C61 Zn1 53.2(3) . 1_565 ?
C58 C61 Zn1 168.3(4) . 1_565 ?
C32' S2' C33' 69.5(12) 2_454 2_454 ?
C32' S2' N7' 85.9(13) 2_454 . ?
C33' S2' N7' 22(2) 2_454 . ?
C32' S2' N6' 30(3) 2_454 . ?
C33' S2' N6' 91.5(11) 2_454 . ?
N7' S2' N6' 100.6(13) . . ?
C32' N6' C31' 76(3) 2_454 2_454 ?
C32' N6' C29' 65(2) 2_454 . ?
C31' N6' C29' 31.3(15) 2_454 . ?
C32' N6' S2' 43(2) 2_454 . ?
C31' N6' S2' 118.4(15) 2_454 . ?
C29' N6' S2' 99.4(14) . . ?
C33' N7' C28' 85(4) 2_454 2_454 ?
C33' N7' C30' 69(3) 2_454 . ?
C28' N7' C30' 35.3(15) 2_454 . ?
C33' N7' S2' 46(3) 2_454 . ?
C28' N7' S2' 129.2(17) 2_454 . ?
C30' N7' S2' 102.3(15) . . ?
C33' N7' C32' 28(3) 2_454 2_454 ?
C28' N7' C32' 94.4(18) 2_454 2_454 ?
C30' N7' C32' 65.6(14) . 2_454 ?
S2' N7' C32' 36.8(6) . 2_454 ?
C15 C14 C11 125.6(9) . . ?
C15 C14 H14 117.2 . . ?
C11 C14 H14 117.2 . . ?
C14 C15 C16 134.1(6) . . ?
C14 C15 H15 113.0 . . ?
C16 C15 H15 113.0 . . ?
C20 C16 C17 120.0 . . ?
C20 C16 C15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C20 C19 120.0 . . ?
C16 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 N4 120.0 . . ?
C20 C19 H19 120.0 . . ?
N4 C19 H19 120.0 . . ?
C18 N4 C19 120.0 . . ?
C17 C18 N4 120.0 . . ?
C17 C18 H18 120.0 . . ?
N4 C18 H18 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C27' C26' C21 129.2(8) . . ?
C27' C26' H26' 115.8 . . ?
C21 C26' H26' 114.9 . . ?
C26' C27' C28' 128.1(12) . . ?
C26' C27' H27' 115.4 . . ?
C28' C27' H27' 116.5 . . ?
C29' C31' C28' 85(5) 2_454 2_454 ?
C29' C31' N6' 78(3) 2_454 2_454 ?
C28' C31' N6' 139(4) 2_454 2_454 ?
C29' C31' C32' 65(3) 2_454 . ?
C28' C31' C32' 149(2) 2_454 . ?
N6' C31' C32' 37.5(16) 2_454 . ?
C29' C31' C30' 61(3) 2_454 . ?
C28' C31' C30' 34.6(19) 2_454 . ?
N6' C31' C30' 137.9(17) 2_454 . ?
C32' C31' C30' 120.0 . . ?
N6' C32' S2' 107(2) 2_454 2_454 ?
N6' C32' C29' 76(3) 2_454 2_454 ?
S2' C32' C29' 142(3) 2_454 2_454 ?
N6' C32' C33' 136(3) 2_454 . ?
S2' C32' C33' 58.9(15) 2_454 . ?
C29' C32' C33' 92.0(9) 2_454 . ?
N6' C32' C31' 66(2) 2_454 . ?
S2' C32' C31' 170(2) 2_454 . ?
C29' C32' C31' 30.9(12) 2_454 . ?
C33' C32' C31' 120.0 . . ?
N6' C32' C30' 112(3) 2_454 2_454 ?
S2' C32' C30' 98.7(14) 2_454 2_454 ?
C29' C32' C30' 48.9(10) 2_454 2_454 ?
C33' C32' C30' 43.1(9) . 2_454 ?
C31' C32' C30' 77.9(9) . 2_454 ?
N6' C32' N7' 123(3) 2_454 2_454 ?
S2' C32' N7' 57.3(11) 2_454 2_454 ?
C29' C32' N7' 88.8(14) 2_454 2_454 ?
C33' C32' N7' 12.8(15) . 2_454 ?
C31' C32' N7' 119.0(9) . 2_454 ?
C30' C32' N7' 41.4(4) 2_454 2_454 ?
N6' C32' H32' 42.1 2_454 . ?
S2' C32' H32' 69.8 2_454 . ?
C29' C32' H32' 117.6 2_454 . ?
C33' C32' H32' 122.9 . . ?
C31' C32' H32' 106.0 . . ?
C30' C32' H32' 136.6 2_454 . ?
N7' C32' H32' 114.2 2_454 . ?
N7' C33' C30' 82(3) 2_454 2_454 ?
N7' C33' S2' 112(4) 2_454 2_454 ?
C30' C33' S2' 133(3) 2_454 2_454 ?
N7' C33' C28' 67(3) 2_454 . ?
C30' C33' C28' 34.6(14) 2_454 . ?
S2' C33' C28' 167.2(19) 2_454 . ?
N7' C33' C32' 139(4) 2_454 . ?
C30' C33' C32' 88.0(9) 2_454 . ?
S2' C33' C32' 51.7(14) 2_454 . ?
C28' C33' C32' 120.0 . . ?
N7' C33' C29' 118(4) 2_454 2_454 ?
C30' C33' C29' 46.7(11) 2_454 2_454 ?
S2' C33' C29' 90.1(12) 2_454 2_454 ?
C28' C33' C29' 79.7(9) . 2_454 ?
C32' C33' C29' 41.3(10) . 2_454 ?
N7' C33' H33' 49.3 2_454 . ?
C30' C33' H33' 128.8 2_454 . ?
S2' C33' H33' 67.9 2_454 . ?
C28' C33' H33' 115.2 . . ?
C32' C33' H33' 116.6 . . ?
C29' C33' H33' 137.7 2_454 . ?
C30' C28' C31' 82(3) 2_454 2_454 ?
C30' C28' N7' 76(3) 2_454 2_454 ?
C31' C28' N7' 145(3) 2_454 2_454 ?
C30' C28' C33' 64(3) 2_454 . ?
C31' C28' C33' 145.4(12) 2_454 . ?
N7' C28' C33' 28.1(15) 2_454 . ?
C30' C28' C29' 61(3) 2_454 . ?
C31' C28' C29' 30.9(14) 2_454 . ?
N7' C28' C29' 136.9(16) 2_454 . ?
C33' C28' C29' 120.0 . . ?
C30' C28' C27' 160(6) 2_454 . ?
C31' C28' C27' 98.7(16) 2_454 . ?
N7' C28' C27' 93.8(16) 2_454 . ?
C33' C28' C27' 113.8(17) . . ?
C29' C28' C27' 126.2(17) . . ?
C31' C29' C30' 87(3) 2_454 2_454 ?
C31' C29' C32' 85(5) 2_454 2_454 ?
C30' C29' C32' 152(7) 2_454 2_454 ?
C31' C29' N6' 71(3) 2_454 . ?
C30' C29' N6' 156(2) 2_454 . ?
C32' C29' N6' 39(2) 2_454 . ?
C31' C29' C30' 155(4) 2_454 . ?
C30' C29' C30' 88.0(9) 2_454 . ?
C32' C29' C30' 88(3) 2_454 . ?
N6' C29' C30' 115.6(18) . . ?
C31' C29' C28' 65(2) 2_454 . ?
C30' C29' C28' 34.8(14) 2_454 . ?
C32' C29' C28' 149(4) 2_454 . ?
N6' C29' C28' 122.7(17) . . ?
C30' C29' C28' 120.0 . . ?
C31' C29' C29' 130(4) 2_454 2_454 ?
C30' C29' C29' 47.5(9) 2_454 2_454 ?
C32' C29' C29' 123(3) 2_454 2_454 ?
N6' C29' C29' 156.1(18) . 2_454 ?
C30' C29' C29' 40.4(10) . 2_454 ?
C28' C29' C29' 80.6(10) . 2_454 ?
C31' C29' C33' 127(5) 2_454 2_454 ?
C30' C29' C33' 124(3) 2_454 2_454 ?
C32' C29' C33' 46.7(13) 2_454 2_454 ?
N6' C29' C33' 78.5(13) . 2_454 ?
C30' C29' C33' 41(2) . 2_454 ?
C28' C29' C33' 159(2) . 2_454 ?
C29' C29' C33' 78.8(13) 2_454 2_454 ?
C28' C30' C29' 84(3) 2_454 2_454 ?
C28' C30' C33' 82(3) 2_454 2_454 ?
C29' C30' C33' 152(6) 2_454 2_454 ?
C28' C30' N7' 69(2) 2_454 . ?
C29' C30' N7' 153(2) 2_454 . ?
C33' C30' N7' 29(2) 2_454 . ?
C28' C30' C29' 158(6) 2_454 . ?
C29' C30' C29' 92.0(9) 2_454 . ?
C33' C30' C29' 92(3) 2_454 . ?
N7' C30' C29' 113.9(18) . . ?
C28' C30' C31' 64(4) 2_454 . ?
C29' C30' C31' 31.0(13) 2_454 . ?
C33' C30' C31' 145(3) 2_454 . ?
N7' C30' C31' 125.8(18) . . ?
C29' C30' C31' 120.0 . . ?
C28' C30' C30' 130(4) 2_454 2_454 ?
C29' C30' C30' 49.8(9) 2_454 2_454 ?
C33' C30' C30' 128(4) 2_454 2_454 ?
N7' C30' C30' 155.2(19) . 2_454 ?
C29' C30' C30' 42.2(10) . 2_454 ?
C31' C30' C30' 78.8(10) . 2_454 ?
C28' C30' C32' 127(5) 2_454 2_454 ?
C29' C30' C32' 129(3) 2_454 2_454 ?
C33' C30' C32' 48.9(16) 2_454 2_454 ?
N7' C30' C32' 73.0(12) . 2_454 ?
C29' C30' C32' 43.1(19) . 2_454 ?
C31' C30' C32' 160(2) . 2_454 ?
C30' C30' C32' 82.2(16) 2_454 2_454 ?
C33 S2 C32 65.9(19) 2_454 2_454 ?
C33 S2 N6 73.9(16) 2_454 . ?
C32 S2 N6 10(3) 2_454 . ?
C33 S2 N7 17.0(19) 2_454 . ?
C32 S2 N7 82.8(16) 2_454 . ?
N6 S2 N7 90.4(14) . . ?
C32 N6 C31 128(7) 2_454 2_454 ?
C32 N6 C29 92(6) 2_454 . ?
C31 N6 C29 43.8(18) 2_454 . ?
C32 N6 S2 36(9) 2_454 . ?
C31 N6 S2 151(2) 2_454 . ?
C29 N6 S2 107.6(18) . . ?
C32 N6 C33 24(6) 2_454 2_454 ?
C31 N6 C33 113(2) 2_454 2_454 ?
C29 N6 C33 71.6(18) . 2_454 ?
S2 N6 C33 41.7(13) . 2_454 ?
C33 N7 C28 106(4) 2_454 2_454 ?
C33 N7 C30 84(4) 2_454 . ?
C28 N7 C30 24.0(15) 2_454 . ?
C33 N7 S2 36(4) 2_454 . ?
C28 N7 S2 134.4(19) 2_454 . ?
C30 N7 S2 110.4(18) . . ?
C33 N7 C27 159(4) 2_454 2_454 ?
C28 N7 C27 54.7(7) 2_454 2_454 ?
C30 N7 C27 78.1(11) . 2_454 ?
S2 N7 C27 164.4(16) . 2_454 ?
C15' C14' C11 125.8(10) . . ?
C15' C14' H14' 117.1 . . ?
C11 C14' H14' 117.1 . . ?
C14' C15' C16' 128.8(10) . . ?
C14' C15' H15' 115.6 . . ?
C16' C15' H15' 115.6 . . ?
C20' C16' C17' 120.0 . . ?
C20' C16' C15' 119.2(7) . . ?
C17' C16' C15' 120.7(8) . . ?
C19' C20' C16' 120.0 . . ?
C19' C20' H20' 120.0 . . ?
C16' C20' H20' 120.0 . . ?
N0AA C19' C20' 120.0 . . ?
N0AA C19' H19' 120.0 . . ?
C20' C19' H19' 120.0 . . ?
C19' N0AA C18' 120.0 . . ?
N0AA C18' C17' 120.0 . . ?
N0AA C18' H18' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C18' C17' C16' 120.0 . . ?
C18' C17' H17' 120.0 . . ?
C16' C17' H17' 120.0 . . ?
C27 C26 C21 126.4(9) . . ?
C27 C26 H26 116.4 . . ?
C21 C26 H26 117.2 . . ?
C26 C27 C28 127.3(15) . . ?
C26 C27 N7 162.0(12) . 2_454 ?
C28 C27 N7 36.9(15) . 2_454 ?
C26 C27 H27 118.1 . . ?
C28 C27 H27 114.5 . . ?
N7 C27 H27 78.8 2_454 . ?
C30 C28 N7 103(5) 2_454 2_454 ?
C30 C28 C33 81(5) 2_454 . ?
N7 C28 C33 24.5(16) 2_454 . ?
C30 C28 C29 45(5) 2_454 . ?
N7 C28 C29 144.5(16) 2_454 . ?
C33 C28 C29 120.0 . . ?
C30 C28 C31 76(6) 2_454 2_454 ?
N7 C28 C31 171(5) 2_454 2_454 ?
C33 C28 C31 157(2) . 2_454 ?
C29 C28 C31 39(2) . 2_454 ?
C30 C28 C27 162(7) 2_454 . ?
N7 C28 C27 88.4(18) 2_454 . ?
C33 C28 C27 113(2) . . ?
C29 C28 C27 126.7(19) . . ?
C31 C28 C27 90.1(12) 2_454 . ?
C30 C28 C29 21(5) 2_454 2_454 ?
N7 C28 C29 89.9(13) 2_454 2_454 ?
C33 C28 C29 65.6(11) . 2_454 ?
C29 C28 C29 54.8(11) . 2_454 ?
C31 C28 C29 92(2) 2_454 2_454 ?
C27 C28 C29 177(3) . 2_454 ?
N7 C33 S2 127(4) 2_454 2_454 ?
N7 C33 C32 170(3) 2_454 . ?
S2 C33 C32 61.5(17) 2_454 . ?
N7 C33 C28 50(3) 2_454 . ?
S2 C33 C28 155(3) 2_454 . ?
C32 C33 C28 120.0 . . ?
N7 C33 C30 72(3) 2_454 2_454 ?
S2 C33 C30 139(3) 2_454 2_454 ?
C32 C33 C30 98.3(8) . 2_454 ?
C28 C33 C30 23.2(10) . 2_454 ?
N7 C33 N6 164(4) 2_454 2_454 ?
S2 C33 N6 64.4(15) 2_454 2_454 ?
C32 C33 N6 6.6(14) . 2_454 ?
C28 C33 N6 114.6(11) . 2_454 ?
C30 C33 N6 92.4(13) 2_454 2_454 ?
N7 C33 C29 120(4) 2_454 2_454 ?
S2 C33 C29 102.9(16) 2_454 2_454 ?
C32 C33 C29 49.7(9) . 2_454 ?
C28 C33 C29 70.7(9) . 2_454 ?
C30 C33 C29 48.5(9) 2_454 2_454 ?
N6 C33 C29 44.0(5) 2_454 2_454 ?
N7 C33 H33 68.1 2_454 . ?
S2 C33 H33 68.1 2_454 . ?
C32 C33 H33 122.1 . . ?
C28 C33 H33 117.8 . . ?
C30 C33 H33 139.4 2_454 . ?
N6 C33 H33 127.5 2_454 . ?
C29 C33 H33 170.9 2_454 . ?
N6 C32 S2 134(8) 2_454 2_454 ?
N6 C32 C33 150(6) 2_454 . ?
S2 C32 C33 52.6(14) 2_454 . ?
N6 C32 C31 39(5) 2_454 . ?
S2 C32 C31 155(2) 2_454 . ?
C33 C32 C31 120.0 . . ?
N6 C32 C29 72(5) 2_454 2_454 ?
S2 C32 C29 122(3) 2_454 2_454 ?
C33 C32 C29 81.7(8) . 2_454 ?
C31 C32 C29 39.2(11) . 2_454 ?
N6 C32 H32 88.3 2_454 . ?
S2 C32 H32 72.2 2_454 . ?
C33 C32 H32 117.9 . . ?
C31 C32 H32 121.9 . . ?
C29 C32 H32 159.8 2_454 . ?
C29 C31 N6 82(2) 2_454 2_454 ?
C29 C31 C30 50(2) 2_454 . ?
N6 C31 C30 131.1(17) 2_454 . ?
C29 C31 C32 72(2) 2_454 . ?
N6 C31 C32 13(2) 2_454 . ?
C30 C31 C32 120.0 . . ?
C29 C31 C28 69(2) 2_454 2_454 ?
N6 C31 C28 149(3) 2_454 2_454 ?
C30 C31 C28 23.2(12) . 2_454 ?
C32 C31 C28 140.8(11) . 2_454 ?
C28 C30 C29 114(5) 2_454 2_454 ?
C28 C30 N7 53(3) 2_454 . ?
C29 C30 N7 159(5) 2_454 . ?
C28 C30 C31 81(3) 2_454 . ?
C29 C30 C31 42.5(15) 2_454 . ?
N7 C30 C31 132.6(18) . . ?
C28 C30 C29 151(5) 2_454 . ?
C29 C30 C29 79.0(11) 2_454 . ?
N7 C30 C29 106.6(18) . . ?
C31 C30 C29 120.0 . . ?
C28 C30 C33 76(5) 2_454 2_454 ?
C29 C30 C33 152(6) 2_454 2_454 ?
N7 C30 C33 24.8(16) . 2_454 ?
C31 C30 C33 157(3) . 2_454 ?
C29 C30 C33 82(3) . 2_454 ?
C28 C30 C30 149(7) 2_454 2_454 ?
C29 C30 C30 45.7(12) 2_454 2_454 ?
N7 C30 C30 137(2) . 2_454 ?
C31 C30 C30 87.3(13) . 2_454 ?
C29 C30 C30 33.2(13) . 2_454 ?
C33 C30 C30 113(2) 2_454 2_454 ?
C31 C29 C30 88(4) 2_454 2_454 ?
C31 C29 N6 55(3) 2_454 . ?
C30 C29 N6 142(3) 2_454 . ?
C31 C29 C30 163(6) 2_454 . ?
C30 C29 C30 101.0(12) 2_454 . ?
N6 C29 C30 114.0(19) . . ?
C31 C29 C28 72(4) 2_454 . ?
C30 C29 C28 21.9(17) 2_454 . ?
N6 C29 C28 125.8(19) . . ?
C30 C29 C28 120.0 . . ?
C31 C29 C32 69(2) 2_454 2_454 ?
C30 C29 C32 152(6) 2_454 2_454 ?
N6 C29 C32 16.3(18) . 2_454 ?
C30 C29 C32 98(3) . 2_454 ?
C28 C29 C32 141(3) . 2_454 ?
C31 C29 C29 144(5) 2_454 2_454 ?
C30 C29 C29 59.7(15) 2_454 2_454 ?
N6 C29 C29 152(3) . 2_454 ?
C30 C29 C29 41.4(12) . 2_454 ?
C28 C29 C29 79.3(11) . 2_454 ?
C32 C29 C29 136(4) 2_454 2_454 ?
C31 C29 C33 117(4) 2_454 2_454 ?
C30 C29 C33 146(4) 2_454 2_454 ?
N6 C29 C33 64.4(14) . 2_454 ?
C30 C29 C33 50(2) . 2_454 ?
C28 C29 C33 168(3) . 2_454 ?
C32 C29 C33 48.5(15) 2_454 2_454 ?
C29 C29 C33 89.3(19) 2_454 2_454 ?
C31 C29 C28 154(7) 2_454 2_454 ?
C30 C29 C28 105(2) 2_454 2_454 ?
N6 C29 C28 108(3) . 2_454 ?
C30 C29 C28 8.4(15) . 2_454 ?
C28 C29 C28 125.2(11) . 2_454 ?
C32 C29 C28 92(4) 2_454 2_454 ?
C29 C29 C28 45.9(7) 2_454 2_454 ?
C33 C29 C28 44(2) 2_454 2_454 ?

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
N3 S1 N2 C9 1.4(6) . . . . ?
N2 S1 N3 C10 -1.3(7) . . . . ?
C5 C1 C2 C3 2.3(10) . . . . ?
C6 C1 C2 C3 -179.7(6) . . . . ?
C4 N1 C3 C2 -1.6(10) . . . . ?
Zn1 N1 C3 C2 177.4(5) . . . . ?
C1 C2 C3 N1 -1.2(10) . . . . ?
C3 N1 C4 C5 3.4(11) . . . . ?
Zn1 N1 C4 C5 -175.6(6) . . . . ?
N1 C4 C5 C1 -2.3(13) . . . . ?
C2 C1 C5 C4 -0.6(11) . . . . ?
C6 C1 C5 C4 -178.5(7) . . . . ?
C2 C1 C6 C7 164.4(7) . . . . ?
C5 C1 C6 C7 -17.7(11) . . . . ?
C1 C6 C7 C8 -177.0(6) . . . . ?
C6 C7 C8 C13 170.5(7) . . . . ?
C6 C7 C8 C9 -11.1(12) . . . . ?
S1 N2 C9 C8 180.0(6) . . . . ?
S1 N2 C9 C10 -1.2(8) . . . . ?
C13 C8 C9 N2 177.5(7) . . . . ?
C7 C8 C9 N2 -0.9(12) . . . . ?
C13 C8 C9 C10 -1.2(10) . . . . ?
C7 C8 C9 C10 -179.6(7) . . . . ?
S1 N3 C10 C11 178.8(6) . . . . ?
S1 N3 C10 C9 0.7(8) . . . . ?
N2 C9 C10 N3 0.3(9) . . . . ?
C8 C9 C10 N3 179.2(7) . . . . ?
N2 C9 C10 C11 -177.9(7) . . . . ?
C8 C9 C10 C11 1.0(11) . . . . ?
N3 C10 C11 C12 -179.2(7) . . . . ?
C9 C10 C11 C12 -1.2(10) . . . . ?
N3 C10 C11 C14 0.9(14) . . . . ?
C9 C10 C11 C14 178.9(9) . . . . ?
N3 C10 C11 C14' 6.1(12) . . . . ?
C9 C10 C11 C14' -175.9(9) . . . . ?
C10 C11 C12 C13 1.7(10) . . . . ?
C14 C11 C12 C13 -178.4(8) . . . . ?
C14' C11 C12 C13 174.9(10) . . . . ?
C9 C8 C13 C12 1.8(10) . . . . ?
C7 C8 C13 C12 -179.7(6) . . . . ?
C11 C12 C13 C8 -2.1(10) . . . . ?
C25 C21 C22 C23 2.6(8) . . . . ?
C26' C21 C22 C23 177.5(8) . . . . ?
C26 C21 C22 C23 -171.9(8) . . . . ?
C24 N5 C23 C22 0.2(8) . . . . ?
Zn2 N5 C23 C22 171.3(4) . . . . ?
C21 C22 C23 N5 -1.6(8) . . . . ?
C23 N5 C24 C25 0.2(8) . . . . ?
Zn2 N5 C24 C25 -170.7(4) . . . . ?
N5 C24 C25 C21 0.9(9) . . . . ?
C26' C21 C25 C24 -176.4(9) . . . . ?
C22 C21 C25 C24 -2.2(8) . . . . ?
C26 C21 C25 C24 172.7(8) . . . . ?
Zn1 O1 C34 O2 -4.7(10) . . . . ?
Zn1 O1 C34 C35 175.1(4) . . . . ?
Zn2 O2 C34 O1 -0.6(8) . . . . ?
Zn2 O2 C34 C35 179.7(3) . . . . ?
O1 C34 C35 C40 -2.4(7) . . . . ?
O2 C34 C35 C40 177.3(5) . . . . ?
O1 C34 C35 C36 176.7(5) . . . . ?
O2 C34 C35 C36 -3.5(7) . . . . ?
C40 C35 C36 C37 0.0(8) . . . . ?
C34 C35 C36 C37 -179.1(5) . . . . ?
C35 C36 C37 C38 -2.2(9) . . . . ?
C36 C37 C38 C39 2.9(9) . . . . ?
C36 C37 C38 O3 176.6(5) . . . . ?
C41 O3 C38 C39 -109.7(6) . . . . ?
C41 O3 C38 C37 76.4(7) . . . . ?
C37 C38 C39 C40 -1.5(9) . . . . ?
O3 C38 C39 C40 -175.3(5) . . . . ?
C36 C35 C40 C39 1.5(9) . . . . ?
C34 C35 C40 C39 -179.4(5) . . . . ?
C38 C39 C40 C35 -0.8(9) . . . . ?
C38 O3 C41 C42 4.2(8) . . . . ?
C38 O3 C41 C46 -178.1(5) . . . . ?
O3 C41 C42 C43 175.8(5) . . . . ?
C46 C41 C42 C43 -1.8(8) . . . . ?
C41 C42 C43 C44 0.5(8) . . . . ?
C42 C43 C44 C45 0.5(8) . . . . ?
C42 C43 C44 C47 -178.8(5) . . . . ?
C43 C44 C45 C46 -0.2(8) . . . . ?
C47 C44 C45 C46 179.2(5) . . . . ?
C44 C45 C46 C41 -1.2(8) . . . . ?
C42 C41 C46 C45 2.2(8) . . . . ?
O3 C41 C46 C45 -175.6(5) . . . . ?
Zn2 O4 C47 O5 -2.3(4) 1_665 . . . ?
Zn2 O4 C47 C44 -179.1(4) 1_665 . . . ?
Zn2 O5 C47 O4 2.9(5) 1_665 . . . ?
Zn2 O5 C47 C44 179.8(4) 1_665 . . . ?
C45 C44 C47 O4 171.7(5) . . . . ?
C43 C44 C47 O4 -9.0(7) . . . . ?
C45 C44 C47 O5 -5.2(7) . . . . ?
C43 C44 C47 O5 174.2(4) . . . . ?
C45 C44 C47 Zn2 -4.4(19) . . . 1_665 ?
C43 C44 C47 Zn2 174.9(14) . . . 1_665 ?
Zn2 O7 C48 O6 -12.4(11) . . . . ?
Zn2 O7 C48 C49 166.7(5) . . . . ?
Zn1 O6 C48 O7 -1.9(8) . . . . ?
Zn1 O6 C48 C49 179.0(4) . . . . ?
O7 C48 C49 C50 -179.4(6) . . . . ?
O6 C48 C49 C50 -0.1(8) . . . . ?
O7 C48 C49 C54 -5.1(8) . . . . ?
O6 C48 C49 C54 174.2(6) . . . . ?
C54 C49 C50 C51 2.5(10) . . . . ?
C48 C49 C50 C51 176.8(6) . . . . ?
C49 C50 C51 C52 -2.3(10) . . . . ?
C50 C51 C52 C53 0.7(10) . . . . ?
C50 C51 C52 O8 179.4(6) . . . . ?
C55 O8 C52 C53 -77.6(7) . . . . ?
C55 O8 C52 C51 103.7(6) . . . . ?
C51 C52 C53 C54 0.6(11) . . . . ?
O8 C52 C53 C54 -178.1(6) . . . . ?
C50 C49 C54 C53 -1.2(10) . . . . ?
C48 C49 C54 C53 -175.7(6) . . . . ?
C52 C53 C54 C49 -0.3(11) . . . . ?
C52 O8 C55 C60 -7.6(7) . . . . ?
C52 O8 C55 C56 172.7(4) . . . . ?
O8 C55 C56 C57 177.4(4) . . . . ?
C60 C55 C56 C57 -2.3(7) . . . . ?
C55 C56 C57 C58 0.5(7) . . . . ?
C56 C57 C58 C59 0.9(8) . . . . ?
C56 C57 C58 C61 -177.4(5) . . . . ?
C57 C58 C59 C60 -0.5(8) . . . . ?
C61 C58 C59 C60 177.8(5) . . . . ?
C58 C59 C60 C55 -1.3(8) . . . . ?
O8 C55 C60 C59 -177.0(5) . . . . ?
C56 C55 C60 C59 2.7(8) . . . . ?
Zn1 O10 C61 O9 7.3(5) 1_565 . . . ?
Zn1 O10 C61 C58 -171.4(5) 1_565 . . . ?
Zn1 O9 C61 O10 -8.4(5) 1_565 . . . ?
Zn1 O9 C61 C58 170.3(4) 1_565 . . . ?
C57 C58 C61 O10 179.8(5) . . . . ?
C59 C58 C61 O10 1.6(8) . . . . ?
C57 C58 C61 O9 1.1(8) . . . . ?
C59 C58 C61 O9 -177.1(5) . . . . ?
C57 C58 C61 Zn1 43(2) . . . 1_565 ?
C59 C58 C61 Zn1 -135.5(18) . . . 1_565 ?
C33' S2' N6' C32' 42(2) 2_454 . . 2_454 ?
N7' S2' N6' C32' 62(4) . . . 2_454 ?
C32' S2' N6' C31' -9(3) 2_454 . . 2_454 ?
C33' S2' N6' C31' 33(3) 2_454 . . 2_454 ?
N7' S2' N6' C31' 53(3) . . . 2_454 ?
C32' S2' N6' C29' -35(5) 2_454 . . . ?
C33' S2' N6' C29' 7(4) 2_454 . . . ?
N7' S2' N6' C29' 27(2) . . . . ?
C32' S2' N7' C33' -40(3) 2_454 . . 2_454 ?
N6' S2' N7' C33' -67(5) . . . 2_454 ?
C32' S2' N7' C28' -22(4) 2_454 . . 2_454 ?
C33' S2' N7' C28' 18(3) 2_454 . . 2_454 ?
N6' S2' N7' C28' -49(4) . . . 2_454 ?
C32' S2' N7' C30' 3(4) 2_454 . . . ?
C33' S2' N7' C30' 44(6) 2_454 . . . ?
N6' S2' N7' C30' -23(2) . . . . ?
C33' S2' N7' C32' 40(3) 2_454 . . 2_454 ?
N6' S2' N7' C32' -27(3) . . . 2_454 ?
C12 C11 C14 C15 173.3(12) . . . . ?
C10 C11 C14 C15 -7(2) . . . . ?
C11 C14 C15 C16 -177.4(11) . . . . ?
C14 C15 C16 C20 -12.5(19) . . . . ?
C14 C15 C16 C17 165.4(14) . . . . ?
C17 C16 C20 C19 0.0 . . . . ?
C15 C16 C20 C19 177.9(9) . . . . ?
C16 C20 C19 N4 0.0 . . . . ?
C20 C19 N4 C18 0.0 . . . . ?
C19 N4 C18 C17 0.0 . . . . ?
N4 C18 C17 C16 0.0 . . . . ?
C20 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C18 -177.9(9) . . . . ?
C25 C21 C26' C27' -24(2) . . . . ?
C22 C21 C26' C27' 161.9(13) . . . . ?
C21 C26' C27' C28' -173(2) . . . . ?
C29' C31' C32' N6' -103(5) 2_454 . . 2_454 ?
C28' C31' C32' N6' -103(7) 2_454 . . 2_454 ?
C30' C31' C32' N6' -131(3) . . . 2_454 ?
C29' C31' C32' S2' -53(9) 2_454 . . 2_454 ?
C28' C31' C32' S2' -53(12) 2_454 . . 2_454 ?
N6' C31' C32' S2' 50(9) 2_454 . . 2_454 ?
C30' C31' C32' S2' -81(9) . . . 2_454 ?
C28' C31' C32' C29' 0(5) 2_454 . . 2_454 ?
N6' C31' C32' C29' 103(5) 2_454 . . 2_454 ?
C30' C31' C32' C29' -28(4) . . . 2_454 ?
C29' C31' C32' C33' 28(4) 2_454 . . . ?
C28' C31' C32' C33' 28(6) 2_454 . . . ?
N6' C31' C32' C33' 131(3) 2_454 . . . ?
C30' C31' C32' C33' 0.0 . . . . ?
C29' C31' C32' C30' 18(3) 2_454 . . 2_454 ?
C28' C31' C32' C30' 18(7) 2_454 . . 2_454 ?
N6' C31' C32' C30' 121(3) 2_454 . . 2_454 ?
C30' C31' C32' C30' -9.6(19) . . . 2_454 ?
C29' C31' C32' N7' 13(4) 2_454 . . 2_454 ?
C28' C31' C32' N7' 13(7) 2_454 . . 2_454 ?
N6' C31' C32' N7' 116(4) 2_454 . . 2_454 ?
C30' C31' C32' N7' -14.6(17) . . . 2_454 ?
N6' C32' C33' N7' -4(4) 2_454 . . 2_454 ?
S2' C32' C33' N7' 79(4) 2_454 . . 2_454 ?
C29' C32' C33' N7' -76(4) 2_454 . . 2_454 ?
C31' C32' C33' N7' -89(4) . . . 2_454 ?
C30' C32' C33' N7' -76(4) 2_454 . . 2_454 ?
N6' C32' C33' C30' 72(4) 2_454 . . 2_454 ?
S2' C32' C33' C30' 154(4) 2_454 . . 2_454 ?
C29' C32' C33' C30' 0(2) 2_454 . . 2_454 ?
C31' C32' C33' C30' -14(3) . . . 2_454 ?
N7' C32' C33' C30' 76(4) 2_454 . . 2_454 ?
N6' C32' C33' S2' -82(3) 2_454 . . 2_454 ?
C29' C32' C33' S2' -154(4) 2_454 . . 2_454 ?
C31' C32' C33' S2' -168(3) . . . 2_454 ?
C30' C32' C33' S2' -154(4) 2_454 . . 2_454 ?
N7' C32' C33' S2' -79(4) 2_454 . . 2_454 ?
N6' C32' C33' C28' 86(3) 2_454 . . . ?
S2' C32' C33' C28' 168(3) 2_454 . . . ?
C29' C32' C33' C28' 14(2) 2_454 . . . ?
C31' C32' C33' C28' 0.0 . . . . ?
C30' C32' C33' C28' 14(3) 2_454 . . . ?
N7' C32' C33' C28' 89(4) 2_454 . . . ?
N6' C32' C33' C29' 72(3) 2_454 . . 2_454 ?
S2' C32' C33' C29' 154(4) 2_454 . . 2_454 ?
C31' C32' C33' C29' -14(2) . . . 2_454 ?
C30' C32' C33' C29' 0(2) 2_454 . . 2_454 ?
N7' C32' C33' C29' 76(4) 2_454 . . 2_454 ?
N7' C33' C28' C30' 110(7) 2_454 . . 2_454 ?
S2' C33' C28' C30' 21(8) 2_454 . . 2_454 ?
C32' C33' C28' C30' -25(4) . . . 2_454 ?
C29' C33' C28' C30' -16(4) 2_454 . . 2_454 ?
N7' C33' C28' C31' 110(6) 2_454 . . 2_454 ?
C30' C33' C28' C31' 0(3) 2_454 . . 2_454 ?
S2' C33' C28' C31' 21(9) 2_454 . . 2_454 ?
C32' C33' C28' C31' -25(4) . . . 2_454 ?
C29' C33' C28' C31' -16(3) 2_454 . . 2_454 ?
C30' C33' C28' N7' -110(7) 2_454 . . 2_454 ?
S2' C33' C28' N7' -89(10) 2_454 . . 2_454 ?
C32' C33' C28' N7' -135(4) . . . 2_454 ?
C29' C33' C28' N7' -126(5) 2_454 . . 2_454 ?
N7' C33' C28' C29' 135(4) 2_454 . . . ?
C30' C33' C28' C29' 25(4) 2_454 . . . ?
S2' C33' C28' C29' 46(8) 2_454 . . . ?
C32' C33' C28' C29' 0.0 . . . . ?
C29' C33' C28' C29' 9.2(14) 2_454 . . . ?
N7' C33' C28' C27' -48(3) 2_454 . . . ?
C30' C33' C28' C27' -158(7) 2_454 . . . ?
S2' C33' C28' C27' -137(9) 2_454 . . . ?
C32' C33' C28' C27' 177(3) . . . . ?
C29' C33' C28' C27' -174(3) 2_454 . . . ?
C26' C27' C28' C30' 101(11) . . . 2_454 ?
C26' C27' C28' C31' 11(4) . . . 2_454 ?
C26' C27' C28' N7' 158.7(17) . . . 2_454 ?
C26' C27' C28' C33' 179.2(16) . . . . ?
C26' C27' C28' C29' -4(4) . . . . ?
C32' N6' C29' C31' 105(7) 2_454 . . 2_454 ?
S2' N6' C29' C31' 131(4) . . . 2_454 ?
C32' N6' C29' C30' 132(14) 2_454 . . 2_454 ?
C31' N6' C29' C30' 26(9) 2_454 . . 2_454 ?
S2' N6' C29' C30' 157(10) . . . 2_454 ?
C31' N6' C29' C32' -105(7) 2_454 . . 2_454 ?
S2' N6' C29' C32' 26(4) . . . 2_454 ?
C32' N6' C29' C30' -49(4) 2_454 . . . ?
C31' N6' C29' C30' -154(4) 2_454 . . . ?
S2' N6' C29' C30' -23(2) . . . . ?
C32' N6' C29' C28' 146(6) 2_454 . . . ?
C31' N6' C29' C28' 41(3) 2_454 . . . ?
S2' N6' C29' C28' 171.6(19) . . . . ?
C32' N6' C29' C29' -49(5) 2_454 . . 2_454 ?
C31' N6' C29' C29' -154(10) 2_454 . . 2_454 ?
S2' N6' C29' C29' -23(8) . . . 2_454 ?
C32' N6' C29' C33' -30(2) 2_454 . . 2_454 ?
C31' N6' C29' C33' -136(6) 2_454 . . 2_454 ?
S2' N6' C29' C33' -5(3) . . . 2_454 ?
C30' C28' C29' C31' -127(8) 2_454 . . 2_454 ?
N7' C28' C29' C31' -123(5) 2_454 . . 2_454 ?
C33' C28' C29' C31' -152(4) . . . 2_454 ?
C27' C28' C29' C31' 31(4) . . . 2_454 ?
C31' C28' C29' C30' 127(8) 2_454 . . 2_454 ?
N7' C28' C29' C30' 4(3) 2_454 . . 2_454 ?
C33' C28' C29' C30' -25(4) . . . 2_454 ?
C27' C28' C29' C30' 158(7) . . . 2_454 ?
C30' C28' C29' C32' -127(12) 2_454 . . 2_454 ?
C31' C28' C29' C32' 0(6) 2_454 . . 2_454 ?
N7' C28' C29' C32' -123(9) 2_454 . . 2_454 ?
C33' C28' C29' C32' -152(9) . . . 2_454 ?
C27' C28' C29' C32' 31(8) . . . 2_454 ?
C30' C28' C29' N6' -170(7) 2_454 . . . ?
C31' C28' C29' N6' -43(3) 2_454 . . . ?
N7' C28' C29' N6' -166(4) 2_454 . . . ?
C33' C28' C29' N6' 165(3) . . . . ?
C27' C28' C29' N6' -12(3) . . . . ?
C30' C28' C29' C30' 25(4) 2_454 . . . ?
C31' C28' C29' C30' 152(4) 2_454 . . . ?
N7' C28' C29' C30' 29(3) 2_454 . . . ?
C33' C28' C29' C30' 0.0 . . . . ?
C27' C28' C29' C30' -177(3) . . . . ?
C30' C28' C29' C29' 16(4) 2_454 . . 2_454 ?
C31' C28' C29' C29' 143(5) 2_454 . . 2_454 ?
N7' C28' C29' C29' 20(3) 2_454 . . 2_454 ?
C33' C28' C29' C29' -9.3(14) . . . 2_454 ?
C27' C28' C29' C29' 174(3) . . . 2_454 ?
C30' C28' C29' C33' 0(9) 2_454 . . 2_454 ?
C31' C28' C29' C33' 127(12) 2_454 . . 2_454 ?
N7' C28' C29' C33' 4(10) 2_454 . . 2_454 ?
C33' C28' C29' C33' -25(9) . . . 2_454 ?
C27' C28' C29' C33' 158(9) . . . 2_454 ?
C33' N7' C30' C28' -112(9) 2_454 . . 2_454 ?
S2' N7' C30' C28' -144(5) . . . 2_454 ?
C32' N7' C30' C28' -142(7) 2_454 . . 2_454 ?
C33' N7' C30' C29' -118(12) 2_454 . . 2_454 ?
C28' N7' C30' C29' -6(4) 2_454 . . 2_454 ?
S2' N7' C30' C29' -150(8) . . . 2_454 ?
C32' N7' C30' C29' -148(10) 2_454 . . 2_454 ?
C28' N7' C30' C33' 112(9) 2_454 . . 2_454 ?
S2' N7' C30' C33' -32(5) . . . 2_454 ?
C32' N7' C30' C33' -30(3) 2_454 . . 2_454 ?
C33' N7' C30' C29' 44(5) 2_454 . . . ?
C28' N7' C30' C29' 156(6) 2_454 . . . ?
S2' N7' C30' C29' 12(2) . . . . ?
C32' N7' C30' C29' 14(2) 2_454 . . . ?
C33' N7' C30' C31' -142(7) 2_454 . . . ?
C28' N7' C30' C31' -30(4) 2_454 . . . ?
S2' N7' C30' C31' -174.6(19) . . . . ?
C32' N7' C30' C31' -172(4) 2_454 . . . ?
C33' N7' C30' C30' 31(6) 2_454 . . 2_454 ?
C28' N7' C30' C30' 143(11) 2_454 . . 2_454 ?
S2' N7' C30' C30' -1(8) . . . 2_454 ?
C32' N7' C30' C30' 1(5) 2_454 . . 2_454 ?
C33' N7' C30' C32' 30(3) 2_454 . . 2_454 ?
C28' N7' C30' C32' 142(7) 2_454 . . 2_454 ?
S2' N7' C30' C32' -2(3) . . . 2_454 ?
C31' C29' C30' C28' 0(8) 2_454 . . 2_454 ?
C30' C29' C30' C28' -79(10) 2_454 . . 2_454 ?
C32' C29' C30' C28' 73(11) 2_454 . . 2_454 ?
N6' C29' C30' C28' 101(10) . . . 2_454 ?
C28' C29' C30' C28' -94(10) . . . 2_454 ?
C29' C29' C30' C28' -79(10) 2_454 . . 2_454 ?
C33' C29' C30' C28' 73(10) 2_454 . . 2_454 ?
C31' C29' C30' C29' 79(6) 2_454 . . 2_454 ?
C30' C29' C30' C29' 0(3) 2_454 . . 2_454 ?
C32' C29' C30' C29' 152(6) 2_454 . . 2_454 ?
N6' C29' C30' C29' -180(4) . . . 2_454 ?
C28' C29' C30' C29' -14(2) . . . 2_454 ?
C33' C29' C30' C29' 152(6) 2_454 . . 2_454 ?
C31' C29' C30' C33' -72(7) 2_454 . . 2_454 ?
C30' C29' C30' C33' -152(6) 2_454 . . 2_454 ?
C32' C29' C30' C33' 0(2) 2_454 . . 2_454 ?
N6' C29' C30' C33' 28(4) . . . 2_454 ?
C28' C29' C30' C33' -166(5) . . . 2_454 ?
C29' C29' C30' C33' -152(6) 2_454 . . 2_454 ?
C31' C29' C30' N7' -92(6) 2_454 . . . ?
C30' C29' C30' N7' -172(4) 2_454 . . . ?
C32' C29' C30' N7' -20(3) 2_454 . . . ?
N6' C29' C30' N7' 8(3) . . . . ?
C28' C29' C30' N7' 174(3) . . . . ?
C29' C29' C30' N7' -172(4) 2_454 . . . ?
C33' C29' C30' N7' -20(3) 2_454 . . . ?
C31' C29' C30' C31' 94(6) 2_454 . . . ?
C30' C29' C30' C31' 14(3) 2_454 . . . ?
C32' C29' C30' C31' 166(5) 2_454 . . . ?
N6' C29' C30' C31' -166(3) . . . . ?
C28' C29' C30' C31' 0.0 . . . . ?
C29' C29' C30' C31' 14(2) 2_454 . . . ?
C33' C29' C30' C31' 166(5) 2_454 . . . ?
C31' C29' C30' C30' 79(6) 2_454 . . 2_454 ?
C32' C29' C30' C30' 152(7) 2_454 . . 2_454 ?
N6' C29' C30' C30' -180(5) . . . 2_454 ?
C28' C29' C30' C30' -14(3) . . . 2_454 ?
C29' C29' C30' C30' 0(3) 2_454 . . 2_454 ?
C33' C29' C30' C30' 152(6) 2_454 . . 2_454 ?
C31' C29' C30' C32' -73(7) 2_454 . . 2_454 ?
C30' C29' C30' C32' -152(7) 2_454 . . 2_454 ?
N6' C29' C30' C32' 28(3) . . . 2_454 ?
C28' C29' C30' C32' -166(5) . . . 2_454 ?
C29' C29' C30' C32' -152(6) 2_454 . . 2_454 ?
C33' C29' C30' C32' 0(2) 2_454 . . 2_454 ?
C29' C31' C30' C28' 127(9) 2_454 . . 2_454 ?
N6' C31' C30' C28' 112(7) 2_454 . . 2_454 ?
C32' C31' C30' C28' 155(6) . . . 2_454 ?
C28' C31' C30' C29' -127(9) 2_454 . . 2_454 ?
N6' C31' C30' C29' -15(3) 2_454 . . 2_454 ?
C32' C31' C30' C29' 28(4) . . . 2_454 ?
C29' C31' C30' C33' 127(11) 2_454 . . 2_454 ?
C28' C31' C30' C33' 0(4) 2_454 . . 2_454 ?
N6' C31' C30' C33' 112(9) 2_454 . . 2_454 ?
C32' C31' C30' C33' 155(9) . . . 2_454 ?
C29' C31' C30' N7' 158(6) 2_454 . . . ?
C28' C31' C30' N7' 32(4) 2_454 . . . ?
N6' C31' C30' N7' 143(4) 2_454 . . . ?
C32' C31' C30' N7' -173(3) . . . . ?
C29' C31' C30' C29' -28(4) 2_454 . . . ?
C28' C31' C30' C29' -155(6) 2_454 . . . ?
N6' C31' C30' C29' -43(3) 2_454 . . . ?
C32' C31' C30' C29' 0.0 . . . . ?
C29' C31' C30' C30' -19(3) 2_454 . . 2_454 ?
C28' C31' C30' C30' -146(7) 2_454 . . 2_454 ?
N6' C31' C30' C30' -34(3) 2_454 . . 2_454 ?
C32' C31' C30' C30' 9.7(19) . . . 2_454 ?
C29' C31' C30' C32' 0(9) 2_454 . . 2_454 ?
C28' C31' C30' C32' -127(13) 2_454 . . 2_454 ?
N6' C31' C30' C32' -15(10) 2_454 . . 2_454 ?
C32' C31' C30' C32' 28(9) . . . 2_454 ?
C33 S2 N6 C32 37(9) 2_454 . . 2_454 ?
N7 S2 N6 C32 41(11) . . . 2_454 ?
C33 S2 N6 C31 -35(6) 2_454 . . 2_454 ?
C32 S2 N6 C31 -72(8) 2_454 . . 2_454 ?
N7 S2 N6 C31 -31(7) . . . 2_454 ?
C33 S2 N6 C29 -31(5) 2_454 . . . ?
C32 S2 N6 C29 -68(12) 2_454 . . . ?
N7 S2 N6 C29 -27(2) . . . . ?
C32 S2 N6 C33 -37(9) 2_454 . . 2_454 ?
N7 S2 N6 C33 4(3) . . . 2_454 ?
C32 S2 N7 C33 -6(7) 2_454 . . 2_454 ?
N6 S2 N7 C33 -13(9) . . . 2_454 ?
C33 S2 N7 C28 46(9) 2_454 . . 2_454 ?
C32 S2 N7 C28 39(4) 2_454 . . 2_454 ?
N6 S2 N7 C28 33(4) . . . 2_454 ?
C33 S2 N7 C30 45(11) 2_454 . . . ?
C32 S2 N7 C30 38(4) 2_454 . . . ?
N6 S2 N7 C30 32(3) . . . . ?
C33 S2 N7 C27 165(13) 2_454 . . 2_454 ?
C32 S2 N7 C27 159(7) 2_454 . . 2_454 ?
N6 S2 N7 C27 152(5) . . . 2_454 ?
C12 C11 C14' C15' 12(2) . . . . ?
C10 C11 C14' C15' -174.1(13) . . . . ?
C11 C14' C15' C16' 178.7(12) . . . . ?
C14' C15' C16' C20' -170.4(13) . . . . ?
C14' C15' C16' C17' 6.1(19) . . . . ?
C17' C16' C20' C19' 0.0 . . . . ?
C15' C16' C20' C19' 176.5(10) . . . . ?
C16' C20' C19' N0AA 0.0 . . . . ?
C20' C19' N0AA C18' 0.0 . . . . ?
C19' N0AA C18' C17' 0.0 . . . . ?
N0AA C18' C17' C16' 0.0 . . . . ?
C20' C16' C17' C18' 0.0 . . . . ?
C15' C16' C17' C18' -176.4(10) . . . . ?
C25 C21 C26 C27 169.9(12) . . . . ?
C22 C21 C26 C27 -15.7(18) . . . . ?
C21 C26 C27 C28 -172.5(18) . . . . ?
C21 C26 C27 N7 -148(3) . . . 2_454 ?
C26 C27 C28 C30 37(20) . . . 2_454 ?
N7 C27 C28 C30 -131(21) 2_454 . . 2_454 ?
C26 C27 C28 N7 167(2) . . . 2_454 ?
C26 C27 C28 C33 171.6(17) . . . . ?
N7 C27 C28 C33 4(2) 2_454 . . . ?
C26 C27 C28 C29 -18(3) . . . . ?
N7 C27 C28 C29 174(4) 2_454 . . . ?
C26 C27 C28 C31 -3(4) . . . 2_454 ?
N7 C27 C28 C31 -171(5) 2_454 . . 2_454 ?
C30 C28 C33 N7 157(10) 2_454 . . 2_454 ?
C29 C28 C33 N7 179(6) . . . 2_454 ?
C31 C28 C33 N7 157(12) 2_454 . . 2_454 ?
C27 C28 C33 N7 -10(5) . . . 2_454 ?
C29 C28 C33 N7 172(6) 2_454 . . 2_454 ?
C30 C28 C33 S2 64(6) 2_454 . . 2_454 ?
N7 C28 C33 S2 -93(7) 2_454 . . 2_454 ?
C29 C28 C33 S2 86(4) . . . 2_454 ?
C31 C28 C33 S2 64(11) 2_454 . . 2_454 ?
C27 C28 C33 S2 -103(4) . . . 2_454 ?
C29 C28 C33 S2 79(3) 2_454 . . 2_454 ?
C30 C28 C33 C32 -22(5) 2_454 . . . ?
N7 C28 C33 C32 -179(6) 2_454 . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C31 C28 C33 C32 -22(10) 2_454 . . . ?
C27 C28 C33 C32 171(3) . . . . ?
C29 C28 C33 C32 -7(2) 2_454 . . . ?
N7 C28 C33 C30 -157(10) 2_454 . . 2_454 ?
C29 C28 C33 C30 22(5) . . . 2_454 ?
C31 C28 C33 C30 0(6) 2_454 . . 2_454 ?
C27 C28 C33 C30 -167(7) . . . 2_454 ?
C29 C28 C33 C30 15(5) 2_454 . . 2_454 ?
C30 C28 C33 N6 -18(6) 2_454 . . 2_454 ?
N7 C28 C33 N6 -175(7) 2_454 . . 2_454 ?
C29 C28 C33 N6 4(2) . . . 2_454 ?
C31 C28 C33 N6 -18(11) 2_454 . . 2_454 ?
C27 C28 C33 N6 175(3) . . . 2_454 ?
C29 C28 C33 N6 -2.6(17) 2_454 . . 2_454 ?
C30 C28 C33 C29 -15(5) 2_454 . . 2_454 ?
N7 C28 C33 C29 -172(6) 2_454 . . 2_454 ?
C29 C28 C33 C29 7(2) . . . 2_454 ?
C31 C28 C33 C29 -15(10) 2_454 . . 2_454 ?
C27 C28 C33 C29 178(3) . . . 2_454 ?
N7 C33 C32 N6 33(26) 2_454 . . 2_454 ?
S2 C33 C32 N6 -114(16) 2_454 . . 2_454 ?
C28 C33 C32 N6 37(14) . . . 2_454 ?
C30 C33 C32 N6 28(14) 2_454 . . 2_454 ?
C29 C33 C32 N6 28(12) 2_454 . . 2_454 ?
N7 C33 C32 S2 147(27) 2_454 . . 2_454 ?
C28 C33 C32 S2 151(3) . . . 2_454 ?
C30 C33 C32 S2 142(4) 2_454 . . 2_454 ?
N6 C33 C32 S2 114(16) 2_454 . . 2_454 ?
C29 C33 C32 S2 142(4) 2_454 . . 2_454 ?
N7 C33 C32 C31 -4(25) 2_454 . . . ?
S2 C33 C32 C31 -151(3) 2_454 . . . ?
C28 C33 C32 C31 0.0 . . . . ?
C30 C33 C32 C31 -9(2) 2_454 . . . ?
N6 C33 C32 C31 -37(14) 2_454 . . . ?
C29 C33 C32 C31 -9(3) 2_454 . . . ?
N7 C33 C32 C29 5(25) 2_454 . . 2_454 ?
S2 C33 C32 C29 -142(4) 2_454 . . 2_454 ?
C28 C33 C32 C29 9(3) . . . 2_454 ?
C30 C33 C32 C29 0(2) 2_454 . . 2_454 ?
N6 C33 C32 C29 -28(12) 2_454 . . 2_454 ?
N6 C32 C31 C29 -137(15) 2_454 . . 2_454 ?
S2 C32 C31 C29 -51(5) 2_454 . . 2_454 ?
C33 C32 C31 C29 14(4) . . . 2_454 ?
S2 C32 C31 N6 86(12) 2_454 . . 2_454 ?
C33 C32 C31 N6 151(12) . . . 2_454 ?
C29 C32 C31 N6 137(15) 2_454 . . 2_454 ?
N6 C32 C31 C30 -151(12) 2_454 . . . ?
S2 C32 C31 C30 -65(3) 2_454 . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C29 C32 C31 C30 -14(4) 2_454 . . . ?
N6 C32 C31 C28 -137(13) 2_454 . . 2_454 ?
S2 C32 C31 C28 -51(6) 2_454 . . 2_454 ?
C33 C32 C31 C28 14(4) . . . 2_454 ?
C29 C32 C31 C28 0(2) 2_454 . . 2_454 ?
C33 N7 C30 C28 -157(12) 2_454 . . 2_454 ?
S2 N7 C30 C28 178(6) . . . 2_454 ?
C27 N7 C30 C28 12(6) 2_454 . . 2_454 ?
C33 N7 C30 C29 -104(12) 2_454 . . 2_454 ?
C28 N7 C30 C29 54(8) 2_454 . . 2_454 ?
S2 N7 C30 C29 -128(7) . . . 2_454 ?
C27 N7 C30 C29 65(7) 2_454 . . 2_454 ?
C33 N7 C30 C31 -170(9) 2_454 . . . ?
C28 N7 C30 C31 -13(5) 2_454 . . . ?
S2 N7 C30 C31 165(2) . . . . ?
C27 N7 C30 C31 -1(3) 2_454 . . . ?
C33 N7 C30 C29 -1(6) 2_454 . . . ?
C28 N7 C30 C29 156(7) 2_454 . . . ?
S2 N7 C30 C29 -26(3) . . . . ?
C27 N7 C30 C29 168.1(19) 2_454 . . . ?
C28 N7 C30 C33 157(12) 2_454 . . 2_454 ?
S2 N7 C30 C33 -25(7) . . . 2_454 ?
C27 N7 C30 C33 169(7) 2_454 . . 2_454 ?
C33 N7 C30 C30 -17(4) 2_454 . . 2_454 ?
C28 N7 C30 C30 140(10) 2_454 . . 2_454 ?
S2 N7 C30 C30 -42(5) . . . 2_454 ?
C27 N7 C30 C30 152(5) 2_454 . . 2_454 ?
C29 C31 C30 C28 141(10) 2_454 . . 2_454 ?
N6 C31 C30 C28 149(8) 2_454 . . 2_454 ?
C32 C31 C30 C28 158(6) . . . 2_454 ?
N6 C31 C30 C29 9(4) 2_454 . . 2_454 ?
C32 C31 C30 C29 17(5) . . . 2_454 ?
C28 C31 C30 C29 -141(10) 2_454 . . 2_454 ?
C29 C31 C30 N7 151(8) 2_454 . . . ?
N6 C31 C30 N7 160(6) 2_454 . . . ?
C32 C31 C30 N7 168(4) . . . . ?
C28 C31 C30 N7 10(4) 2_454 . . . ?
C29 C31 C30 C29 -17(5) 2_454 . . . ?
N6 C31 C30 C29 -8(4) 2_454 . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C28 C31 C30 C29 -158(6) 2_454 . . . ?
C29 C31 C30 C33 141(16) 2_454 . . 2_454 ?
N6 C31 C30 C33 149(13) 2_454 . . 2_454 ?
C32 C31 C30 C33 158(13) . . . 2_454 ?
C28 C31 C30 C33 0(8) 2_454 . . 2_454 ?
C29 C31 C30 C30 -11(4) 2_454 . . 2_454 ?
N6 C31 C30 C30 -2(4) 2_454 . . 2_454 ?
C32 C31 C30 C30 6.4(17) . . . 2_454 ?
C28 C31 C30 C30 -151(7) 2_454 . . 2_454 ?
C32 N6 C29 C31 149(15) 2_454 . . 2_454 ?
S2 N6 C29 C31 -177(5) . . . 2_454 ?
C33 N6 C29 C31 161(8) 2_454 . . 2_454 ?
C32 N6 C29 C30 138(16) 2_454 . . 2_454 ?
C31 N6 C29 C30 -11(3) 2_454 . . 2_454 ?
S2 N6 C29 C30 172(7) . . . 2_454 ?
C33 N6 C29 C30 151(10) 2_454 . . 2_454 ?
C32 N6 C29 C30 -16(9) 2_454 . . . ?
C31 N6 C29 C30 -165(7) 2_454 . . . ?
S2 N6 C29 C30 18(3) . . . . ?
C33 N6 C29 C30 -4(3) 2_454 . . . ?
C32 N6 C29 C28 160(12) 2_454 . . . ?
C31 N6 C29 C28 10(4) 2_454 . . . ?
S2 N6 C29 C28 -167(2) . . . . ?
C33 N6 C29 C28 172(5) 2_454 . . . ?
C31 N6 C29 C32 -149(15) 2_454 . . 2_454 ?
S2 N6 C29 C32 33(10) . . . 2_454 ?
C33 N6 C29 C32 12(7) 2_454 . . 2_454 ?
C32 N6 C29 C29 7(7) 2_454 . . 2_454 ?
C31 N6 C29 C29 -142(12) 2_454 . . 2_454 ?
S2 N6 C29 C29 40(8) . . . 2_454 ?
C33 N6 C29 C29 19(5) 2_454 . . 2_454 ?
C32 N6 C29 C33 -12(7) 2_454 . . 2_454 ?
C31 N6 C29 C33 -161(8) 2_454 . . 2_454 ?
S2 N6 C29 C33 21(3) . . . 2_454 ?
C32 N6 C29 C28 -10(8) 2_454 . . 2_454 ?
C31 N6 C29 C28 -159(8) 2_454 . . 2_454 ?
S2 N6 C29 C28 24(4) . . . 2_454 ?
C33 N6 C29 C28 2(2) 2_454 . . 2_454 ?
C28 C30 C29 C31 0(12) 2_454 . . 2_454 ?
C29 C30 C29 C31 119(17) 2_454 . . 2_454 ?
N7 C30 C29 C31 -40(15) . . . 2_454 ?
C31 C30 C29 C31 131(17) . . . 2_454 ?
C33 C30 C29 C31 -41(14) 2_454 . . 2_454 ?
C30 C30 C29 C31 119(18) 2_454 . . 2_454 ?
C28 C30 C29 C30 -119(12) 2_454 . . 2_454 ?
C29 C30 C29 C30 0(3) 2_454 . . 2_454 ?
N7 C30 C29 C30 -159(5) . . . 2_454 ?
C31 C30 C29 C30 12(3) . . . 2_454 ?
C33 C30 C29 C30 -160(7) 2_454 . . 2_454 ?
C28 C30 C29 N6 45(9) 2_454 . . . ?
C29 C30 C29 N6 164(5) 2_454 . . . ?
N7 C30 C29 N6 5(3) . . . . ?
C31 C30 C29 N6 176(3) . . . . ?
C33 C30 C29 N6 4(3) 2_454 . . . ?
C30 C30 C29 N6 164(6) 2_454 . . . ?
C28 C30 C29 C28 -131(10) 2_454 . . . ?
C29 C30 C29 C28 -12(3) 2_454 . . . ?
N7 C30 C29 C28 -171(3) . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C33 C30 C29 C28 -171(5) 2_454 . . . ?
C30 C30 C29 C28 -12(3) 2_454 . . . ?
C28 C30 C29 C32 41(8) 2_454 . . 2_454 ?
C29 C30 C29 C32 160(7) 2_454 . . 2_454 ?
N7 C30 C29 C32 0(4) . . . 2_454 ?
C31 C30 C29 C32 171(5) . . . 2_454 ?
C33 C30 C29 C32 0(2) 2_454 . . 2_454 ?
C30 C30 C29 C32 160(8) 2_454 . . 2_454 ?
C28 C30 C29 C29 -119(13) 2_454 . . 2_454 ?
N7 C30 C29 C29 -159(6) . . . 2_454 ?
C31 C30 C29 C29 12(3) . . . 2_454 ?
C33 C30 C29 C29 -160(8) 2_454 . . 2_454 ?
C30 C30 C29 C29 0(3) 2_454 . . 2_454 ?
C28 C30 C29 C33 41(7) 2_454 . . 2_454 ?
C29 C30 C29 C33 160(8) 2_454 . . 2_454 ?
N7 C30 C29 C33 0(3) . . . 2_454 ?
C31 C30 C29 C33 171(5) . . . 2_454 ?
C30 C30 C29 C33 160(7) 2_454 . . 2_454 ?
C29 C30 C29 C28 119(13) 2_454 . . 2_454 ?
N7 C30 C29 C28 -40(8) . . . 2_454 ?
C31 C30 C29 C28 131(10) . . . 2_454 ?
C33 C30 C29 C28 -41(7) 2_454 . . 2_454 ?
C30 C30 C29 C28 119(12) 2_454 . . 2_454 ?
C30 C28 C29 C31 -134(13) 2_454 . . 2_454 ?
N7 C28 C29 C31 -166(8) 2_454 . . 2_454 ?
C33 C28 C29 C31 -166(7) . . . 2_454 ?
C27 C28 C29 C31 24(5) . . . 2_454 ?
C29 C28 C29 C31 -159(7) 2_454 . . 2_454 ?
N7 C28 C29 C30 -32(6) 2_454 . . 2_454 ?
C33 C28 C29 C30 -32(8) . . . 2_454 ?
C31 C28 C29 C30 134(13) 2_454 . . 2_454 ?
C27 C28 C29 C30 158(10) . . . 2_454 ?
C29 C28 C29 C30 -24(7) 2_454 . . 2_454 ?
C30 C28 C29 N6 -143(10) 2_454 . . . ?
N7 C28 C29 N6 -175(5) 2_454 . . . ?
C33 C28 C29 N6 -175(4) . . . . ?
C31 C28 C29 N6 -9(4) 2_454 . . . ?
C27 C28 C29 N6 15(4) . . . . ?
C29 C28 C29 N6 -167(5) 2_454 . . . ?
C30 C28 C29 C30 32(8) 2_454 . . . ?
N7 C28 C29 C30 1(4) 2_454 . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C31 C28 C29 C30 166(6) 2_454 . . . ?
C27 C28 C29 C30 -169(3) . . . . ?
C29 C28 C29 C30 8(2) 2_454 . . . ?
C30 C28 C29 C32 -134(15) 2_454 . . 2_454 ?
N7 C28 C29 C32 -166(9) 2_454 . . 2_454 ?
C33 C28 C29 C32 -166(9) . . . 2_454 ?
C31 C28 C29 C32 0(4) 2_454 . . 2_454 ?
C27 C28 C29 C32 24(8) . . . 2_454 ?
C29 C28 C29 C32 -159(9) 2_454 . . 2_454 ?
C30 C28 C29 C29 24(7) 2_454 . . 2_454 ?
N7 C28 C29 C29 -7(4) 2_454 . . 2_454 ?
C33 C28 C29 C29 -8(2) . . . 2_454 ?
C31 C28 C29 C29 159(7) 2_454 . . 2_454 ?
C27 C28 C29 C29 -177(3) . . . 2_454 ?
C30 C28 C29 C33 0(16) 2_454 . . 2_454 ?
N7 C28 C29 C33 -32(18) 2_454 . . 2_454 ?
C33 C28 C29 C33 -32(16) . . . 2_454 ?
C31 C28 C29 C33 134(21) 2_454 . . 2_454 ?
C27 C28 C29 C33 158(16) . . . 2_454 ?
C29 C28 C29 C33 -24(15) 2_454 . . 2_454 ?
C30 C28 C29 C28 24(6) 2_454 . . 2_454 ?
N7 C28 C29 C28 -7(4) 2_454 . . 2_454 ?
C33 C28 C29 C28 -8(2) . . . 2_454 ?
C31 C28 C29 C28 159(8) 2_454 . . 2_454 ?
C27 C28 C29 C28 -177(4) . . . 2_454 ?
C29 C28 C29 C28 0.0(14) 2_454 . . 2_454 ?

_refine_diff_density_max         2.214
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.149


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1583596'
_audit_update_record             
;
2017-11-02 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;
_audit_creation_date             2015-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H30 N4 O12 S3 Zn2'
_chemical_formula_sum            'C48 H30 N4 O12 S3 Zn2'
_chemical_formula_weight         1081.68
_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'
O O 0.0492 0.0322 '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'
Zn Zn -1.5491 0.6778 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.5045(3)
_cell_length_b                   23.0471(4)
_cell_length_c                   15.8666(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.098(3)
_cell_angle_gamma                90
_cell_volume                     4507.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4216
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.0160
_cell_measurement_theta_min      4.0610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8513
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.604
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   25.00   51.00   1.0000    2.4000
omega____ theta____ kappa____ phi______ frames
    -       43.1514   38.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   45.00   72.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00  118.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -77.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
  4 omega   80.00  108.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -94.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega   39.00   94.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
  6 omega   87.00  178.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351   30.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
  7 omega   96.00  169.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351   61.0000  150.0000 73

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   70.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
  9 omega   27.00   54.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -94.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   43.00   70.00   1.0000    2.4000
omega____ theta____ kappa____ phi______ frames
    -       43.1514 -125.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega  -50.00   23.00   1.0000    2.4000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -120.0000 73

#__ type_ start__ end____ width___ exp.time_
 12 omega -105.00   -9.00   1.0000    2.4000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -77.0000   60.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0978066000
_diffrn_orient_matrix_UB_12      -0.0149898000
_diffrn_orient_matrix_UB_13      0.0223868000
_diffrn_orient_matrix_UB_21      0.0387430000
_diffrn_orient_matrix_UB_22      -0.0634670000
_diffrn_orient_matrix_UB_23      0.0185091000
_diffrn_orient_matrix_UB_31      0.0675569000
_diffrn_orient_matrix_UB_32      0.0147052000
_diffrn_orient_matrix_UB_33      0.1023037000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3534
_reflns_number_total             4017
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+15.8830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1292
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C5-C4
 1.22 with sigma of 0.01
3. Rigid bond restraints
 C14, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: S1(0.5) N2(0.5) N3(0.5) C5(0.5) H5(0.5) C6(0.5) C7(0.5) C8(0.5)
 C9(0.5) C10(0.5) H10(0.5) C11(0.5) H11(0.5) C13(0.5) H13(0.5) C12(0.5)
 H12(0.5) C4(0.5) H4(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C10(H10), C11(H11), C13(H13), C15(H15), C16(H16),
 C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29),
  C12(H12), C4(H4)
6.b Fitted hexagon refined as free rotating group:
 C6(C7,C8,C9,C10,C11)
;
_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
Zn1 Zn 1.2500 0.56614(3) 0.5000 0.02252(18) Uani 1 2 d S T P . .
Zn2 Zn 0.2500 0.69685(3) 0.5000 0.02113(18) Uani 1 2 d S T P . .
S1 S 0.92852(17) 0.12614(9) 0.29978(15) 0.0395(5) Uani 0.5 1 d . . . A -1
S2 S 0.57236(7) 0.62920(4) 0.13729(7) 0.0314(2) Uani 1 1 d . . . . .
O1 O 1.0923(2) 0.57801(12) 0.4115(2) 0.0406(7) Uani 1 1 d . . . . .
O2 O 1.09037(19) 0.67452(11) 0.4249(2) 0.0332(6) Uani 1 1 d . . . . .
O3 O 0.5592(2) 0.68359(14) 0.0891(2) 0.0399(7) Uani 1 1 d . . . . .
O4 O 0.5500(2) 0.57557(14) 0.0870(2) 0.0422(7) Uani 1 1 d . . . . .
O5 O 0.2812(2) 0.68527(12) 0.38489(19) 0.0335(6) Uani 1 1 d . . . . .
O6 O 0.2971(3) 0.58859(12) 0.3976(2) 0.0402(7) Uani 1 1 d . . . . .
N1 N 1.2500 0.47811(18) 0.5000 0.0266(9) Uani 1 2 d S T P . .
N2 N 1.0037(6) 0.1808(3) 0.3441(5) 0.0404(16) Uani 0.5 1 d . . . A -1
N3 N 1.0060(6) 0.0731(3) 0.3543(5) 0.0375(16) Uani 0.5 1 d . . . A -1
N4 N 1.2500 -0.21573(19) 0.5000 0.0278(9) Uani 1 2 d S T P . .
C1 C 1.1575(3) 0.44764(18) 0.4727(3) 0.0397(10) Uani 1 1 d . . . . .
H1 H 1.0922 0.4678 0.4534 0.048 Uiso 1 1 calc R . . . .
C2 C 1.1546(4) 0.38820(19) 0.4718(4) 0.0467(11) Uani 1 1 d . . . . .
H2 H 1.0883 0.3691 0.4523 0.056 Uiso 1 1 calc R . . . .
C3 C 1.2500 0.3563(2) 0.5000 0.0389(14) Uani 1 2 d S T P . .
C5 C 1.1867(6) 0.2565(3) 0.4618(5) 0.0300(16) Uani 0.5 1 d D U . A -1
H5 H 1.1176 0.2725 0.4348 0.036 Uiso 0.5 1 calc R . . A -1
C6 C 1.1902(5) 0.19068(18) 0.4614(4) 0.0345(19) Uani 0.5 1 d . . . A -1
C7 C 1.0986(3) 0.15895(19) 0.4073(3) 0.0317(16) Uani 0.5 1 d G . . A -1
C8 C 1.1007(3) 0.09871(19) 0.4118(3) 0.0335(17) Uani 0.5 1 d G . . A -1
C9 C 1.1942(4) 0.07019(19) 0.4703(4) 0.0326(17) Uani 0.5 1 d G . . A -1
C10 C 1.2857(4) 0.1019(3) 0.5243(4) 0.040(2) Uani 0.5 1 d G . . A -1
H10 H 1.3483 0.0828 0.5635 0.047 Uiso 0.5 1 calc R . . A -1
C11 C 1.2837(4) 0.1622(3) 0.5199(4) 0.035(2) Uani 0.5 1 d G . . A -1
H11 H 1.3449 0.1834 0.5560 0.042 Uiso 0.5 1 calc R . . A -1
C13 C 1.2715(7) -0.0313(3) 0.4899(6) 0.034(2) Uani 0.5 1 d . U . A -1
H13 H 1.3372 -0.0183 0.4910 0.040 Uiso 0.5 1 calc R . . A -1
C14 C 1.2500 -0.0950(3) 0.5000 0.0544(14) Uani 1 2 d S TU P . .
C15 C 1.3094(4) -0.1257(2) 0.4627(3) 0.0514(11) Uani 1 1 d . U . . .
H15 H 1.3506 -0.1062 0.4368 0.062 Uiso 1 1 calc R . . . .
C16 C 1.3077(3) -0.18556(18) 0.4638(3) 0.0381(9) Uani 1 1 d . . . . .
H16 H 1.3484 -0.2058 0.4383 0.046 Uiso 1 1 calc R . . . .
C17 C 1.0472(3) 0.62665(16) 0.3965(3) 0.0283(8) Uani 1 1 d . . . . .
C18 C 0.9264(3) 0.62676(16) 0.3368(3) 0.0287(8) Uani 1 1 d . . . . .
C19 C 0.8781(3) 0.57723(18) 0.2881(3) 0.0436(11) Uani 1 1 d . . . . .
H19 H 0.9194 0.5440 0.2942 0.052 Uiso 1 1 calc R . . . .
C20 C 0.7677(3) 0.57673(18) 0.2298(3) 0.0424(10) Uani 1 1 d . . . . .
H20 H 0.7351 0.5434 0.1973 0.051 Uiso 1 1 calc R . . . .
C21 C 0.7085(3) 0.62616(17) 0.2215(3) 0.0297(8) Uani 1 1 d . . . . .
C22 C 0.7547(3) 0.67549(17) 0.2721(3) 0.0363(9) Uani 1 1 d . . . . .
H22 H 0.7123 0.7080 0.2681 0.044 Uiso 1 1 calc R . . . .
C23 C 0.8650(3) 0.67596(17) 0.3289(3) 0.0350(9) Uani 1 1 d . . . . .
H23 H 0.8973 0.7093 0.3615 0.042 Uiso 1 1 calc R . . . .
C24 C 0.4908(3) 0.63230(17) 0.2009(3) 0.0293(8) Uani 1 1 d . . . . .
C25 C 0.4628(3) 0.58030(17) 0.2301(3) 0.0343(9) Uani 1 1 d . . . . .
H25 H 0.4853 0.5449 0.2160 0.041 Uiso 1 1 calc R . . . .
C26 C 0.4001(3) 0.58308(17) 0.2811(3) 0.0338(9) Uani 1 1 d . . . . .
H26 H 0.3792 0.5489 0.3005 0.041 Uiso 1 1 calc R . . . .
C27 C 0.3686(3) 0.63570(16) 0.3033(3) 0.0279(8) Uani 1 1 d . . . . .
C28 C 0.3950(3) 0.68680(16) 0.2716(3) 0.0295(8) Uani 1 1 d . . . . .
H28 H 0.3710 0.7221 0.2846 0.035 Uiso 1 1 calc R . . . .
C29 C 0.4572(3) 0.68540(17) 0.2206(3) 0.0319(8) Uani 1 1 d . . . . .
H29 H 0.4761 0.7196 0.1998 0.038 Uiso 1 1 calc R . . . .
C30 C 0.3097(3) 0.63675(16) 0.3663(3) 0.0284(8) Uani 1 1 d . . . . .
C12 C 1.1903(7) 0.0048(3) 0.4795(5) 0.0326(17) Uani 0.5 1 d . U . A -1
H12 H 1.1264 -0.0113 0.4778 0.039 Uiso 0.5 1 calc R . . A -1
C4 C 1.2628(10) 0.2926(3) 0.4929(10) 0.039(3) Uani 0.5 1 d D U . A -1
H4 H 1.3331 0.2783 0.5132 0.047 Uiso 0.5 1 calc R . . A -1


_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
Zn1 Zn2 3.0124(8) 1_655 ?
Zn1 O1 2.035(3) . ?
Zn1 O1 2.035(3) 2_756 ?
Zn1 O6 2.039(3) 1_655 ?
Zn1 O6 2.039(3) 2_656 ?
Zn1 N1 2.029(4) . ?
Zn2 Zn1 3.0124(8) 1_455 ?
Zn2 O2 2.058(2) 1_455 ?
Zn2 O2 2.058(2) 2_656 ?
Zn2 O5 2.052(3) . ?
Zn2 O5 2.052(3) 2_556 ?
Zn2 N4 2.015(4) 1_465 ?
S1 N2 1.591(8) . ?
S1 N3 1.611(7) . ?
S2 O3 1.441(3) . ?
S2 O4 1.435(3) . ?
S2 C21 1.779(4) . ?
S2 C24 1.773(4) . ?
O1 C17 1.251(5) . ?
O2 Zn2 2.058(2) 1_655 ?
O2 C17 1.243(5) . ?
O5 C30 1.256(5) . ?
O6 Zn1 2.039(3) 1_455 ?
O6 C30 1.255(5) . ?
N1 C1 1.342(5) . ?
N1 C1 1.342(5) 2_756 ?
N2 C7 1.361(8) . ?
N3 C8 1.365(8) . ?
N4 Zn2 2.015(4) 1_645 ?
N4 C16 1.336(5) . ?
N4 C16 1.336(5) 2_756 ?
C1 H1 0.9300 . ?
C1 C2 1.370(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(6) . ?
C3 C2 1.389(6) 2_756 ?
C3 C4 1.488(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.517(8) . ?
C5 C4 1.257(9) . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C9 C12 1.517(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.519(10) . ?
C13 C12 1.332(11) . ?
C14 C15 1.372(7) . ?
C14 C15 1.372(7) 2_756 ?
C15 H15 0.9300 . ?
C15 C16 1.381(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.516(5) . ?
C18 C19 1.383(6) . ?
C18 C23 1.379(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.397(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(6) . ?
C21 C22 1.384(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(6) . ?
C24 C29 1.384(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(5) . ?
C27 C28 1.384(5) . ?
C27 C30 1.511(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(6) . ?
C29 H29 0.9300 . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 Zn2 82.28(8) . 1_655 ?
O1 Zn1 Zn2 82.28(8) 2_756 1_655 ?
O1 Zn1 O1 164.55(16) 2_756 . ?
O1 Zn1 O6 89.73(13) 2_756 2_656 ?
O1 Zn1 O6 86.36(13) 2_756 1_655 ?
O1 Zn1 O6 86.36(13) . 2_656 ?
O1 Zn1 O6 89.73(13) . 1_655 ?
O6 Zn1 Zn2 75.30(8) 1_655 1_655 ?
O6 Zn1 Zn2 75.30(8) 2_656 1_655 ?
O6 Zn1 O6 150.60(16) 2_656 1_655 ?
N1 Zn1 Zn2 180.0 . 1_655 ?
N1 Zn1 O1 97.72(8) . 2_756 ?
N1 Zn1 O1 97.72(8) . . ?
N1 Zn1 O6 104.70(8) . 2_656 ?
N1 Zn1 O6 104.70(8) . 1_655 ?
O2 Zn2 Zn1 75.52(7) 1_455 1_455 ?
O2 Zn2 Zn1 75.52(7) 2_656 1_455 ?
O2 Zn2 O2 151.04(15) 1_455 2_656 ?
O5 Zn2 Zn1 82.53(8) . 1_455 ?
O5 Zn2 Zn1 82.53(8) 2_556 1_455 ?
O5 Zn2 O2 86.30(12) 2_556 1_455 ?
O5 Zn2 O2 89.97(12) . 1_455 ?
O5 Zn2 O2 86.30(12) . 2_656 ?
O5 Zn2 O2 89.97(12) 2_556 2_656 ?
O5 Zn2 O5 165.07(15) . 2_556 ?
N4 Zn2 Zn1 180.0 1_465 1_455 ?
N4 Zn2 O2 104.48(8) 1_465 2_656 ?
N4 Zn2 O2 104.48(7) 1_465 1_455 ?
N4 Zn2 O5 97.47(8) 1_465 . ?
N4 Zn2 O5 97.47(8) 1_465 2_556 ?
N2 S1 N3 101.9(4) . . ?
O3 S2 C21 107.38(18) . . ?
O3 S2 C24 107.21(18) . . ?
O4 S2 O3 120.15(19) . . ?
O4 S2 C21 107.60(18) . . ?
O4 S2 C24 108.19(18) . . ?
C24 S2 C21 105.41(18) . . ?
C17 O1 Zn1 122.9(3) . . ?
C17 O2 Zn2 131.1(2) . 1_655 ?
C30 O5 Zn2 121.2(2) . . ?
C30 O6 Zn1 132.5(3) . 1_455 ?
C1 N1 Zn1 121.6(2) 2_756 . ?
C1 N1 Zn1 121.6(2) . . ?
C1 N1 C1 116.9(5) . 2_756 ?
C7 N2 S1 105.8(5) . . ?
C8 N3 S1 104.9(5) . . ?
C16 N4 Zn2 121.3(3) 2_756 1_645 ?
C16 N4 Zn2 121.3(3) . 1_645 ?
C16 N4 C16 117.3(5) . 2_756 ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(4) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C2 116.1(5) . 2_756 ?
C2 C3 C4 115.2(5) 2_756 . ?
C2 C3 C4 128.2(5) . . ?
C6 C5 H5 115.0 . . ?
C4 C5 H5 115.0 . . ?
C4 C5 C6 130.0(8) . . ?
C7 C6 C5 120.5(4) . . ?
C7 C6 C11 120.0 . . ?
C11 C6 C5 119.4(4) . . ?
N2 C7 C6 126.3(5) . . ?
N2 C7 C8 113.6(5) . . ?
C8 C7 C6 120.0 . . ?
N3 C8 C7 113.8(4) . . ?
N3 C8 C9 126.2(4) . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 C12 118.4(5) . . ?
C10 C9 C12 121.3(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C6 C11 H11 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 H11 120.0 . . ?
C14 C13 H13 122.1 . . ?
C12 C13 H13 122.1 . . ?
C12 C13 C14 115.7(6) . . ?
C15 C14 C13 135.6(4) 2_756 . ?
C15 C14 C13 106.4(4) . . ?
C15 C14 C15 118.0(6) . 2_756 ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(5) . . ?
C16 C15 H15 120.2 . . ?
N4 C16 C15 122.8(5) . . ?
N4 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
O1 C17 C18 115.9(3) . . ?
O2 C17 O1 127.3(3) . . ?
O2 C17 C18 116.8(3) . . ?
C19 C18 C17 119.3(3) . . ?
C23 C18 C17 120.7(3) . . ?
C23 C18 C19 120.0(4) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 S2 119.3(3) . . ?
C20 C21 C22 121.4(4) . . ?
C22 C21 S2 119.1(3) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.5(4) . . ?
C23 C22 H22 120.3 . . ?
C18 C23 C22 119.8(4) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 S2 118.1(3) . . ?
C29 C24 S2 120.1(3) . . ?
C29 C24 C25 121.8(4) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 C24 117.8(4) . . ?
C26 C25 H25 121.1 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 C30 119.0(3) . . ?
C28 C27 C30 120.7(3) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(4) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 119.0(4) . . ?
C24 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
O5 C30 C27 117.7(3) . . ?
O6 C30 O5 126.2(4) . . ?
O6 C30 C27 116.1(3) . . ?
C9 C12 H12 117.5 . . ?
C13 C12 C9 125.0(7) . . ?
C13 C12 H12 117.5 . . ?
C3 C4 H4 117.2 . . ?
C5 C4 C3 125.7(9) . . ?
C5 C4 H4 117.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C17 O2 6.4(6) . . . . ?
Zn1 O1 C17 C18 -173.6(3) . . . . ?
Zn1 O6 C30 O5 -10.1(6) 1_455 . . . ?
Zn1 O6 C30 C27 167.4(3) 1_455 . . . ?
Zn1 N1 C1 C2 -180.0(4) . . . . ?
Zn2 O2 C17 O1 4.1(6) 1_655 . . . ?
Zn2 O2 C17 C18 -175.9(2) 1_655 . . . ?
Zn2 O5 C30 O6 18.9(5) . . . . ?
Zn2 O5 C30 C27 -158.6(2) . . . . ?
Zn2 N4 C16 C15 180.0(3) 1_645 . . . ?
S1 N2 C7 C6 178.0(3) . . . . ?
S1 N2 C7 C8 1.2(6) . . . . ?
S1 N3 C8 C7 2.0(6) . . . . ?
S1 N3 C8 C9 -177.1(3) . . . . ?
S2 C21 C22 C23 -171.4(3) . . . . ?
S2 C24 C25 C26 179.1(3) . . . . ?
S2 C24 C29 C28 -179.0(3) . . . . ?
O1 C17 C18 C19 -12.9(6) . . . . ?
O1 C17 C18 C23 168.6(4) . . . . ?
O2 C17 C18 C19 167.1(4) . . . . ?
O2 C17 C18 C23 -11.4(6) . . . . ?
O3 S2 C21 C20 -133.3(4) . . . . ?
O3 S2 C21 C22 41.7(4) . . . . ?
O3 S2 C24 C25 160.6(3) . . . . ?
O3 S2 C24 C29 -19.6(4) . . . . ?
O4 S2 C21 C20 -2.7(4) . . . . ?
O4 S2 C21 C22 172.3(3) . . . . ?
O4 S2 C24 C25 29.7(4) . . . . ?
O4 S2 C24 C29 -150.6(3) . . . . ?
N1 C1 C2 C3 0.0(8) . . . . ?
N2 S1 N3 C8 -1.2(6) . . . . ?
N2 C7 C8 N3 -2.2(6) . . . . ?
N2 C7 C8 C9 177.0(5) . . . . ?
N3 S1 N2 C7 0.1(6) . . . . ?
N3 C8 C9 C10 179.1(6) . . . . ?
N3 C8 C9 C12 -6.1(7) . . . . ?
C1 N1 C1 C2 0.0(4) 2_756 . . . ?
C1 C2 C3 C2 0.0(4) . . . 2_756 ?
C1 C2 C3 C4 -171.5(7) . . . . ?
C2 C3 C4 C5 -173.9(10) 2_756 . . . ?
C2 C3 C4 C5 -2.3(16) . . . . ?
C5 C6 C7 N2 7.3(7) . . . . ?
C5 C6 C7 C8 -176.0(6) . . . . ?
C5 C6 C11 C10 176.1(6) . . . . ?
C6 C5 C4 C3 -172.1(8) . . . . ?
C6 C7 C8 N3 -179.2(5) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C12 174.8(6) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C12 C13 144.0(7) . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C10 C9 C12 C13 -41.3(10) . . . . ?
C11 C6 C7 N2 -176.6(6) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C13 C14 C15 C16 178.6(5) . . . . ?
C14 C13 C12 C9 178.6(6) . . . . ?
C14 C15 C16 N4 0.0(6) . . . . ?
C15 C14 C15 C16 0.0(3) 2_756 . . . ?
C16 N4 C16 C15 0.0(3) 2_756 . . . ?
C17 C18 C19 C20 -177.6(4) . . . . ?
C17 C18 C23 C22 178.5(4) . . . . ?
C18 C19 C20 C21 0.3(8) . . . . ?
C19 C18 C23 C22 0.1(7) . . . . ?
C19 C20 C21 S2 172.3(4) . . . . ?
C19 C20 C21 C22 -2.5(7) . . . . ?
C20 C21 C22 C23 3.5(7) . . . . ?
C21 S2 C24 C25 -85.2(3) . . . . ?
C21 S2 C24 C29 94.5(3) . . . . ?
C21 C22 C23 C18 -2.2(7) . . . . ?
C23 C18 C19 C20 0.9(7) . . . . ?
C24 S2 C21 C20 112.6(4) . . . . ?
C24 S2 C21 C22 -72.4(4) . . . . ?
C24 C25 C26 C27 -1.2(6) . . . . ?
C25 C24 C29 C28 0.7(6) . . . . ?
C25 C26 C27 C28 2.8(6) . . . . ?
C25 C26 C27 C30 -174.3(4) . . . . ?
C26 C27 C28 C29 -2.7(6) . . . . ?
C26 C27 C30 O5 -179.5(3) . . . . ?
C26 C27 C30 O6 2.8(5) . . . . ?
C27 C28 C29 C24 0.9(6) . . . . ?
C28 C27 C30 O5 3.4(5) . . . . ?
C28 C27 C30 O6 -174.3(3) . . . . ?
C29 C24 C25 C26 -0.6(6) . . . . ?
C30 C27 C28 C29 174.4(3) . . . . ?
C12 C9 C10 C11 -174.6(6) . . . . ?
C12 C13 C14 C15 149.2(7) . . . . ?
C12 C13 C14 C15 -32.5(10) . . . 2_756 ?
C4 C5 C6 C7 -167.1(10) . . . . ?
C4 C5 C6 C11 16.9(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'


#END
