# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_20200923_thioOEB_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2143344'
loop_
_audit_author_name
_audit_author_address
'Asahi Takiguchi'
;Nagoya University
Japan
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H46 N4 O S'
_chemical_formula_sum            'C35 H46 N4 O S'
_chemical_formula_weight         570.82

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9883(5)
_cell_length_b                   21.0001(7)
_cell_length_c                   12.8601(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.3000(10)
_cell_angle_gamma                90
_cell_volume                     3150.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9035
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.495
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.148
_exptl_absorpt_coefficient_mu    0.136
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37826
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.532
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_full        25.040
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5508
_reflns_number_gt                4692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0376P)²+2.6449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5508
_refine_ls_number_parameters     589
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1219
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4912(2) 0.40528(13) 0.5098(2) 0.0255(6) Uani 0.806(2) 1 d . . P A 1
C2 C 0.5049(2) 0.33737(13) 0.5408(2) 0.0262(6) Uani 0.806(2) 1 d . . P A 1
C3 C 0.6142(2) 0.32849(12) 0.5947(2) 0.0244(6) Uani 0.806(2) 1 d . . P A 1
C4 C 0.6758(2) 0.38925(12) 0.59862(19) 0.0220(6) Uani 0.806(2) 1 d . . P A 1
C5 C 0.7882(3) 0.3993(2) 0.6417(3) 0.0226(8) Uani 0.806(2) 1 d . . P A 1
H1 H 0.825326 0.364832 0.683643 0.015(7) Uiso 0.806(2) 1 calc R . P A 1
C6 C 0.8621(2) 0.45253(11) 0.63578(17) 0.0327(5) Uani 1 1 d . . . . .
C7 C 0.97229(19) 0.46519(10) 0.70191(16) 0.0283(5) Uani 1 1 d . . . . .
C8 C 1.00929(17) 0.52299(10) 0.66895(16) 0.0266(5) Uani 1 1 d . . . . .
C9 C 0.92385(17) 0.54413(10) 0.58034(17) 0.0267(5) Uani 1 1 d . . . . .
C10 C 0.92537(17) 0.59819(10) 0.51768(16) 0.0256(5) Uani 1 1 d . . . . .
H2 H 0.989642 0.625483 0.539883 0.027(6) Uiso 1 1 calc R . . . .
C11 C 0.84583(17) 0.61714(10) 0.42784(16) 0.0246(5) Uani 1 1 d . . . . .
C12 C 0.84687(17) 0.67578(10) 0.36927(16) 0.0245(5) Uani 1 1 d . . . . .
C13 C 0.74731(17) 0.67699(10) 0.29197(16) 0.0247(5) Uani 1 1 d . . . . .
C14 C 0.68846(18) 0.61830(10) 0.30245(17) 0.0257(5) Uani 1 1 d . . . . .
C15 C 0.57969(18) 0.59929(10) 0.23686(18) 0.0295(5) Uani 1 1 d . . . . .
H3 H 0.533859 0.631167 0.195107 0.028(6) Uiso 1 1 calc R . . A 1
C16 C 0.5380(2) 0.53923(13) 0.2304(2) 0.0226(6) Uani 0.806(2) 1 d . . P A 1
C17 C 0.4292(2) 0.51421(14) 0.1696(2) 0.0247(6) Uani 0.806(2) 1 d . . P A 1
C18 C 0.4264(2) 0.45089(12) 0.1873(2) 0.0255(6) Uani 0.806(2) 1 d . . P A 1
C19 C 0.5353(2) 0.43346(14) 0.2582(2) 0.0235(6) Uani 0.806(2) 1 d . . P A 1
N1 N 0.59602(17) 0.43342(10) 0.54556(16) 0.0233(5) Uani 0.806(2) 1 d . . P A 1
H44 H 0.610927 0.473788 0.536318 0.028 Uiso 0.806(2) 1 calc R U P A 1
N2 N 0.83568(16) 0.50079(9) 0.56308(14) 0.0325(5) Uani 1 1 d . . . . .
H45 H 0.772057 0.503676 0.512980 0.039 Uiso 0.806(2) 1 calc R U P A 1
N3 N 0.74831(14) 0.58252(8) 0.38287(14) 0.0276(4) Uani 1 1 d . . . . .
H45A H 0.729351 0.544736 0.402897 0.033 Uiso 0.194(2) 1 calc R U P A 2
N4 N 0.59537(17) 0.48764(9) 0.28455(16) 0.0219(5) Uani 0.806(2) 1 d . . P A 1
H46 H 0.662305 0.489892 0.330227 0.026 Uiso 0.806(2) 1 calc R U P A 1
O1 O 0.40312(18) 0.43250(11) 0.46083(19) 0.0305(5) Uani 0.806(2) 1 d . . P A 1
S1 S 0.58493(9) 0.36223(5) 0.29546(9) 0.0327(3) Uani 0.806(2) 1 d . . P A 1
C35 C 0.2383(3) 0.4074(2) 0.2089(3) 0.0359(8) Uani 0.806(2) 1 d . . P A 1
H41 H 0.208062 0.450859 0.207556 0.04(2) Uiso 0.806(2) 1 calc R . P A 1
H42 H 0.271159 0.394798 0.282962 0.050(10) Uiso 0.806(2) 1 calc R . P A 1
H43 H 0.176103 0.378178 0.177063 0.032(8) Uiso 0.806(2) 1 calc R . P A 1
C1A C 0.6129(10) 0.3659(5) 0.3890(9) 0.030(3) Uani 0.194(2) 1 d . . P A 2
C2A C 0.5874(10) 0.3102(6) 0.4474(11) 0.036(3) Uani 0.194(2) 1 d . . P A 2
C3A C 0.6644(11) 0.3090(5) 0.5440(11) 0.035(3) Uani 0.194(2) 1 d . . P A 2
C4A C 0.7360(9) 0.3666(5) 0.5515(9) 0.026(3) Uani 0.194(2) 1 d . . P A 2
C5A C 0.8245(16) 0.3846(9) 0.6286(14) 0.026(4) Uani 0.194(2) 1 d . . P A 2
H1A H 0.863669 0.354376 0.678909 0.03(3) Uiso 0.194(2) 1 calc R . P A 2
C16A C 0.4891(10) 0.5597(5) 0.2725(9) 0.025(3) Uani 0.194(2) 1 d . . P A 2
C17A C 0.3802(10) 0.5387(6) 0.1970(11) 0.025(3) Uani 0.194(2) 1 d . . P A 2
C18A C 0.3303(9) 0.4952(5) 0.2459(8) 0.024(2) Uani 0.194(2) 1 d . . P A 2
C19A C 0.3993(9) 0.4869(5) 0.3563(8) 0.022(2) Uani 0.194(2) 1 d . . P A 2
N1A N 0.6956(7) 0.3984(4) 0.4538(7) 0.027(2) Uani 0.194(2) 1 d . . P A 2
H44A H 0.722055 0.435278 0.437556 0.032 Uiso 0.194(2) 1 calc R U P A 2
N4A N 0.4920(7) 0.5264(4) 0.3667(7) 0.021(2) Uani 0.194(2) 1 d . . P A 2
H46A H 0.546468 0.530287 0.425306 0.026 Uiso 0.194(2) 1 calc R U P A 2
S1A S 0.5586(4) 0.3865(3) 0.2562(4) 0.0507(14) Uani 0.194(2) 1 d . . P A 2
O1A O 0.3800(8) 0.4537(5) 0.4284(8) 0.025(2) Uani 0.194(2) 1 d . U P A 2
C20 C 0.4077(3) 0.29074(17) 0.5113(3) 0.0325(8) Uani 0.806(2) 1 d . . P A 1
H4 H 0.335079 0.314606 0.487561 0.039 Uiso 0.806(2) 1 calc R U P A 1
H5 H 0.402634 0.266006 0.575591 0.039 Uiso 0.806(2) 1 calc R U P A 1
C21 C 0.4205(4) 0.2449(2) 0.4236(4) 0.0585(11) Uani 0.806(2) 1 d . . P A 1
H6 H 0.421893 0.268882 0.358564 0.091(18) Uiso 0.806(2) 1 calc R . P A 1
H7 H 0.355642 0.215237 0.409162 0.051(10) Uiso 0.806(2) 1 calc R . P A 1
H8 H 0.492130 0.221000 0.446510 0.101(17) Uiso 0.806(2) 1 calc R . P A 1
C22 C 0.6684(2) 0.26713(11) 0.6443(2) 0.0370(6) Uani 1 1 d . . . . .
H9 H 0.752680 0.268807 0.653545 0.036(11) Uiso 0.806(2) 1 calc R . P A 1
H10 H 0.638497 0.230421 0.597977 0.036(16) Uiso 0.806(2) 1 calc R . P A 1
H9A H 0.634409 0.227343 0.609620 0.07(9) Uiso 0.194(2) 1 calc R . P A 2
H10A H 0.751629 0.258029 0.665305 0.02(4) Uiso 0.194(2) 1 calc R . P A 2
C23 C 0.6379(3) 0.26044(14) 0.7521(2) 0.0524(7) Uani 1 1 d . . . . .
H11 H 0.666359 0.297565 0.796478 0.085(11) Uiso 1 1 calc R . . . .
H12 H 0.673258 0.221718 0.787630 0.081(11) Uiso 1 1 calc R . . . .
H13 H 0.554478 0.257713 0.741681 0.092(12) Uiso 1 1 calc R . . . .
C24 C 1.0357(2) 0.42334(11) 0.79058(17) 0.0312(5) Uani 1 1 d . . . . .
H14 H 1.118827 0.426843 0.794200 0.035(6) Uiso 1 1 calc R . . . .
H15 H 1.012993 0.378554 0.773249 0.040(7) Uiso 1 1 calc R . . . .
C25 C 1.0147(3) 0.43906(14) 0.89881(19) 0.0493(7) Uani 1 1 d . . . . .
H16 H 1.036366 0.483408 0.916691 0.073(10) Uiso 1 1 calc R . . . .
H17 H 1.060779 0.410818 0.952658 0.052(8) Uiso 1 1 calc R . . . .
H18 H 0.933280 0.433165 0.897477 0.060(9) Uiso 1 1 calc R . . . .
C26 C 1.11568(18) 0.55915(11) 0.71815(18) 0.0310(5) Uani 1 1 d . . . . .
H19 H 1.148153 0.577678 0.660750 0.041(7) Uiso 1 1 calc R . . . .
H20 H 1.173091 0.529413 0.759715 0.039(7) Uiso 1 1 calc R . . . .
C27 C 1.0933(2) 0.61244(12) 0.7915(2) 0.0432(6) Uani 1 1 d . . . . .
H21 H 1.035106 0.641438 0.751188 0.057(8) Uiso 1 1 calc R . . . .
H22 H 1.164501 0.636006 0.819277 0.054(8) Uiso 1 1 calc R . . . .
H23 H 1.066001 0.594077 0.851189 0.054(8) Uiso 1 1 calc R . . . .
C28 C 0.93911(19) 0.72540(11) 0.39294(17) 0.0299(5) Uani 1 1 d . . . . .
H24 H 0.943989 0.746764 0.325510 0.030(6) Uiso 1 1 calc R . . . .
H25 H 1.013638 0.704394 0.422305 0.038(6) Uiso 1 1 calc R . . . .
C29 C 0.9179(2) 0.77521(12) 0.4720(2) 0.0418(6) Uani 1 1 d . . . . .
H26 H 0.843515 0.795610 0.444020 0.055(8) Uiso 1 1 calc R . . . .
H27 H 0.978627 0.807403 0.482495 0.049(7) Uiso 1 1 calc R . . . .
H28 H 0.917833 0.754712 0.540455 0.052(8) Uiso 1 1 calc R . . . .
C30 C 0.70809(18) 0.72678(10) 0.20743(17) 0.0287(5) Uani 1 1 d . . . . .
H29 H 0.744528 0.767927 0.233076 0.033(6) Uiso 1 1 calc R . . . .
H30 H 0.624098 0.732175 0.195971 0.031(6) Uiso 1 1 calc R . . . .
C31 C 0.7367(3) 0.71022(15) 0.1021(2) 0.0536(8) Uani 1 1 d . . . . .
H31 H 0.819764 0.704788 0.112759 0.080(10) Uiso 1 1 calc R . . . .
H32 H 0.710902 0.744613 0.050648 0.056(8) Uiso 1 1 calc R . . . .
H33 H 0.697981 0.670517 0.074492 0.040(7) Uiso 1 1 calc R . . . .
C32 C 0.3413(4) 0.5548(3) 0.0912(6) 0.0282(13) Uani 0.806(2) 1 d . . P A 1
H34 H 0.262880 0.539514 0.089794 0.039(8) Uiso 0.806(2) 1 calc R . P A 1
H35 H 0.347079 0.599727 0.115028 0.036(10) Uiso 0.806(2) 1 calc R . P A 1
C33 C 0.3632(3) 0.55034(16) -0.0159(2) 0.0666(9) Uani 1 1 d . . . . .
H36 H 0.441133 0.565173 -0.014111 0.140(18) Uiso 1 1 calc R . . A 1
H37 H 0.307923 0.576915 -0.065341 0.20(3) Uiso 1 1 calc R . . A 1
H38 H 0.355166 0.505971 -0.040115 0.064(9) Uiso 1 1 calc R . . A 1
C34 C 0.3310(3) 0.40505(14) 0.1452(3) 0.0320(7) Uani 0.806(2) 1 d . . P A 1
H39 H 0.362553 0.361342 0.148105 0.049(9) Uiso 0.806(2) 1 calc R . P A 1
H40 H 0.296434 0.415225 0.069457 0.048(9) Uiso 0.806(2) 1 calc R . P A 1
C20A C 0.4919(13) 0.2630(7) 0.4050(13) 0.048(4) Uani 0.194(2) 1 d . . P A 2
H4A H 0.464001 0.268233 0.326859 0.057 Uiso 0.194(2) 1 calc R U P A 2
H5A H 0.520658 0.218906 0.419392 0.057 Uiso 0.194(2) 1 calc R U P A 2
C34A C 0.2251(16) 0.4563(7) 0.2037(11) 0.032(6) Uani 0.194(2) 1 d . . P A 2
H39A H 0.169510 0.481912 0.151407 0.04(3) Uiso 0.194(2) 1 calc R . P A 2
H40A H 0.189064 0.445245 0.263294 0.05(4) Uiso 0.194(2) 1 calc R . P A 2
C35A C 0.2518(15) 0.3962(8) 0.1509(18) 0.055(5) Uani 0.194(2) 1 d . . P A 2
H41A H 0.291558 0.406779 0.094513 0.083 Uiso 0.194(2) 1 calc R U P A 2
H42A H 0.180341 0.373694 0.119516 0.083 Uiso 0.194(2) 1 calc R U P A 2
H43A H 0.300981 0.368783 0.204066 0.083 Uiso 0.194(2) 1 calc R U P A 2
C21A C 0.3979(18) 0.2749(10) 0.459(2) 0.074(8) Uani 0.194(2) 1 d . . P A 2
H6A H 0.423699 0.264811 0.535143 0.111 Uiso 0.194(2) 1 calc R U P A 2
H7A H 0.332043 0.248122 0.427005 0.111 Uiso 0.194(2) 1 calc R U P A 2
H8A H 0.375455 0.319870 0.450727 0.111 Uiso 0.194(2) 1 calc R U P A 2
C32A C 0.338(3) 0.562(2) 0.105(4) 0.098(15) Uani 0.194(2) 1 d . . P A 2
H34A H 0.347478 0.608127 0.116033 0.118 Uiso 0.194(2) 1 calc R U P A 2
H35A H 0.255183 0.553468 0.094300 0.118 Uiso 0.194(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.238(4) . ?
C1 N1 1.369(3) . ?
C1 C2 1.480(4) . ?
C2 C3 1.346(4) . ?
C2 C20 1.503(4) . ?
C3 C4 1.469(4) . ?
C3 C22 1.516(3) . ?
C4 C5 1.350(5) . ?
C4 N1 1.393(3) . ?
C5 C6 1.440(5) . ?
C5 H1 0.9500 . ?
C6 N2 1.366(3) . ?
C6 C7 1.422(3) . ?
C6 C5A 1.49(2) . ?
C7 C8 1.392(3) . ?
C7 C24 1.500(3) . ?
C8 C9 1.417(3) . ?
C8 C26 1.494(3) . ?
C9 N2 1.374(3) . ?
C9 C10 1.395(3) . ?
C10 C11 1.377(3) . ?
C10 H2 0.9500 . ?
C11 N3 1.385(3) . ?
C11 C12 1.445(3) . ?
C12 C13 1.367(3) . ?
C12 C28 1.499(3) . ?
C13 C14 1.442(3) . ?
C13 C30 1.504(3) . ?
C14 N3 1.344(3) . ?
C14 C15 1.437(3) . ?
C15 C16 1.352(3) . ?
C15 C16A 1.519(12) . ?
C15 H3 0.9500 . ?
C16 N4 1.383(3) . ?
C16 C17 1.456(4) . ?
C17 C18 1.351(4) . ?
C17 C32 1.537(6) . ?
C18 C19 1.456(4) . ?
C18 C34 1.498(4) . ?
C19 N4 1.348(3) . ?
C19 S1 1.640(3) . ?
N1 H44 0.8800 . ?
N2 H45 0.8800 . ?
N3 H45A 0.8800 . ?
N4 H46 0.8800 . ?
C35 C34 1.526(4) . ?
C35 H41 0.9800 . ?
C35 H42 0.9800 . ?
C35 H43 0.9800 . ?
C1A N1A 1.328(14) . ?
C1A C2A 1.460(17) . ?
C1A S1A 1.735(12) . ?
C2A C3A 1.367(18) . ?
C2A C20A 1.518(19) . ?
C3A C4A 1.472(16) . ?
C3A C22 1.553(13) . ?
C4A C5A 1.33(2) . ?
C4A N1A 1.408(14) . ?
C5A H1A 0.9500 . ?
C16A N4A 1.392(14) . ?
C16A C17A 1.503(15) . ?
C17A C32A 1.27(4) . ?
C17A C18A 1.326(16) . ?
C18A C19A 1.479(15) . ?
C18A C34A 1.50(2) . ?
C19A O1A 1.225(14) . ?
C19A N4A 1.369(13) . ?
N1A H44A 0.8800 . ?
N4A H46A 0.8800 . ?
C20 C21 1.517(5) . ?
C20 H4 0.9900 . ?
C20 H5 0.9900 . ?
C21 H6 0.9800 . ?
C21 H7 0.9800 . ?
C21 H8 0.9800 . ?
C22 C23 1.519(4) . ?
C22 H9 0.9900 . ?
C22 H10 0.9900 . ?
C22 H9A 0.9900 . ?
C22 H10A 0.9900 . ?
C23 H11 0.9800 . ?
C23 H12 0.9800 . ?
C23 H13 0.9800 . ?
C24 C25 1.507(3) . ?
C24 H14 0.9900 . ?
C24 H15 0.9900 . ?
C25 H16 0.9800 . ?
C25 H17 0.9800 . ?
C25 H18 0.9800 . ?
C26 C27 1.527(3) . ?
C26 H19 0.9900 . ?
C26 H20 0.9900 . ?
C27 H21 0.9800 . ?
C27 H22 0.9800 . ?
C27 H23 0.9800 . ?
C28 C29 1.520(3) . ?
C28 H24 0.9900 . ?
C28 H25 0.9900 . ?
C29 H26 0.9800 . ?
C29 H27 0.9800 . ?
C29 H28 0.9800 . ?
C30 C31 1.513(3) . ?
C30 H29 0.9900 . ?
C30 H30 0.9900 . ?
C31 H31 0.9800 . ?
C31 H32 0.9800 . ?
C31 H33 0.9800 . ?
C32 C33 1.463(8) . ?
C32 H34 0.9900 . ?
C32 H35 0.9900 . ?
C33 C32A 1.67(5) . ?
C33 H36 0.9800 . ?
C33 H37 0.9800 . ?
C33 H38 0.9800 . ?
C34 H39 0.9900 . ?
C34 H40 0.9900 . ?
C20A C21A 1.47(2) . ?
C20A H4A 0.9900 . ?
C20A H5A 0.9900 . ?
C34A C35A 1.503(19) . ?
C34A H39A 0.9900 . ?
C34A H40A 0.9900 . ?
C35A H41A 0.9800 . ?
C35A H42A 0.9800 . ?
C35A H43A 0.9800 . ?
C21A H6A 0.9800 . ?
C21A H7A 0.9800 . ?
C21A H8A 0.9800 . ?
C32A H34A 0.9900 . ?
C32A H35A 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 125.5(2) . . ?
O1 C1 C2 127.6(2) . . ?
N1 C1 C2 106.8(2) . . ?
C3 C2 C1 107.9(2) . . ?
C3 C2 C20 130.2(3) . . ?
C1 C2 C20 121.9(2) . . ?
C2 C3 C4 108.6(2) . . ?
C2 C3 C22 127.4(2) . . ?
C4 C3 C22 124.1(2) . . ?
C5 C4 N1 127.2(3) . . ?
C5 C4 C3 126.6(3) . . ?
N1 C4 C3 106.2(2) . . ?
C4 C5 C6 131.9(3) . . ?
C4 C5 H1 114.0 . . ?
C6 C5 H1 114.0 . . ?
N2 C6 C7 107.94(19) . . ?
N2 C6 C5 124.3(2) . . ?
C7 C6 C5 127.8(2) . . ?
N2 C6 C5A 130.4(8) . . ?
C7 C6 C5A 116.2(7) . . ?
C8 C7 C6 107.36(19) . . ?
C8 C7 C24 127.0(2) . . ?
C6 C7 C24 125.7(2) . . ?
C7 C8 C9 107.22(18) . . ?
C7 C8 C26 128.0(2) . . ?
C9 C8 C26 124.8(2) . . ?
N2 C9 C10 123.91(19) . . ?
N2 C9 C8 108.03(18) . . ?
C10 C9 C8 128.06(19) . . ?
C11 C10 C9 128.4(2) . . ?
C11 C10 H2 115.8 . . ?
C9 C10 H2 115.8 . . ?
C10 C11 N3 123.62(19) . . ?
C10 C11 C12 126.61(19) . . ?
N3 C11 C12 109.72(18) . . ?
C13 C12 C11 106.51(18) . . ?
C13 C12 C28 127.95(19) . . ?
C11 C12 C28 125.52(19) . . ?
C12 C13 C14 106.29(18) . . ?
C12 C13 C30 127.91(19) . . ?
C14 C13 C30 125.70(19) . . ?
N3 C14 C15 123.22(19) . . ?
N3 C14 C13 111.32(18) . . ?
C15 C14 C13 125.46(19) . . ?
C16 C15 C14 124.6(2) . . ?
C14 C15 C16A 126.1(4) . . ?
C16 C15 H3 117.7 . . ?
C14 C15 H3 117.7 . . ?
C15 C16 N4 124.4(2) . . ?
C15 C16 C17 130.0(2) . . ?
N4 C16 C17 105.6(2) . . ?
C18 C17 C16 108.6(3) . . ?
C18 C17 C32 128.1(3) . . ?
C16 C17 C32 123.1(3) . . ?
C17 C18 C19 107.5(2) . . ?
C17 C18 C34 128.2(3) . . ?
C19 C18 C34 124.4(2) . . ?
N4 C19 C18 107.2(2) . . ?
N4 C19 S1 124.0(2) . . ?
C18 C19 S1 128.7(2) . . ?
C1 N1 C4 110.5(2) . . ?
C1 N1 H44 124.7 . . ?
C4 N1 H44 124.7 . . ?
C6 N2 C9 109.41(18) . . ?
C6 N2 H45 125.3 . . ?
C9 N2 H45 125.3 . . ?
C14 N3 C11 106.11(17) . . ?
C14 N3 H45A 126.9 . . ?
C11 N3 H45A 126.9 . . ?
C19 N4 C16 111.1(2) . . ?
C19 N4 H46 124.5 . . ?
C16 N4 H46 124.5 . . ?
C34 C35 H41 109.5 . . ?
C34 C35 H42 109.5 . . ?
H41 C35 H42 109.5 . . ?
C34 C35 H43 109.5 . . ?
H41 C35 H43 109.5 . . ?
H42 C35 H43 109.5 . . ?
N1A C1A C2A 107.6(10) . . ?
N1A C1A S1A 123.1(9) . . ?
C2A C1A S1A 129.1(9) . . ?
C3A C2A C1A 107.8(11) . . ?
C3A C2A C20A 127.6(12) . . ?
C1A C2A C20A 124.6(12) . . ?
C2A C3A C4A 107.8(11) . . ?
C2A C3A C22 130.6(10) . . ?
C4A C3A C22 120.3(10) . . ?
C5A C4A N1A 125.6(12) . . ?
C5A C4A C3A 129.5(13) . . ?
N1A C4A C3A 104.8(10) . . ?
C4A C5A C6 119.8(14) . . ?
C4A C5A H1A 120.1 . . ?
C6 C5A H1A 120.1 . . ?
N4A C16A C17A 105.0(9) . . ?
N4A C16A C15 131.3(8) . . ?
C17A C16A C15 122.8(9) . . ?
C32A C17A C18A 125(2) . . ?
C32A C17A C16A 126.1(19) . . ?
C18A C17A C16A 108.4(10) . . ?
C17A C18A C19A 108.8(9) . . ?
C17A C18A C34A 129.7(11) . . ?
C19A C18A C34A 121.4(10) . . ?
O1A C19A N4A 124.2(10) . . ?
O1A C19A C18A 129.3(10) . . ?
N4A C19A C18A 106.5(9) . . ?
C1A N1A C4A 111.7(9) . . ?
C1A N1A H44A 124.1 . . ?
C4A N1A H44A 124.1 . . ?
C19A N4A C16A 111.2(9) . . ?
C19A N4A H46A 124.4 . . ?
C16A N4A H46A 124.4 . . ?
C2 C20 C21 113.3(3) . . ?
C2 C20 H4 108.9 . . ?
C21 C20 H4 108.9 . . ?
C2 C20 H5 108.9 . . ?
C21 C20 H5 108.9 . . ?
H4 C20 H5 107.7 . . ?
C20 C21 H6 109.5 . . ?
C20 C21 H7 109.5 . . ?
H6 C21 H7 109.5 . . ?
C20 C21 H8 109.5 . . ?
H6 C21 H8 109.5 . . ?
H7 C21 H8 109.5 . . ?
C3 C22 C23 107.0(2) . . ?
C23 C22 C3A 147.4(5) . . ?
C3 C22 H9 110.3 . . ?
C23 C22 H9 110.3 . . ?
C3 C22 H10 110.3 . . ?
C23 C22 H10 110.3 . . ?
H9 C22 H10 108.6 . . ?
C23 C22 H9A 99.9 . . ?
C3A C22 H9A 99.9 . . ?
C23 C22 H10A 99.9 . . ?
C3A C22 H10A 99.9 . . ?
H9A C22 H10A 104.2 . . ?
C22 C23 H11 109.5 . . ?
C22 C23 H12 109.5 . . ?
H11 C23 H12 109.5 . . ?
C22 C23 H13 109.5 . . ?
H11 C23 H13 109.5 . . ?
H12 C23 H13 109.5 . . ?
C7 C24 C25 114.25(19) . . ?
C7 C24 H14 108.7 . . ?
C25 C24 H14 108.7 . . ?
C7 C24 H15 108.7 . . ?
C25 C24 H15 108.7 . . ?
H14 C24 H15 107.6 . . ?
C24 C25 H16 109.5 . . ?
C24 C25 H17 109.5 . . ?
H16 C25 H17 109.5 . . ?
C24 C25 H18 109.5 . . ?
H16 C25 H18 109.5 . . ?
H17 C25 H18 109.5 . . ?
C8 C26 C27 112.34(18) . . ?
C8 C26 H19 109.1 . . ?
C27 C26 H19 109.1 . . ?
C8 C26 H20 109.1 . . ?
C27 C26 H20 109.1 . . ?
H19 C26 H20 107.9 . . ?
C26 C27 H21 109.5 . . ?
C26 C27 H22 109.5 . . ?
H21 C27 H22 109.5 . . ?
C26 C27 H23 109.5 . . ?
H21 C27 H23 109.5 . . ?
H22 C27 H23 109.5 . . ?
C12 C28 C29 112.64(18) . . ?
C12 C28 H24 109.1 . . ?
C29 C28 H24 109.1 . . ?
C12 C28 H25 109.1 . . ?
C29 C28 H25 109.1 . . ?
H24 C28 H25 107.8 . . ?
C28 C29 H26 109.5 . . ?
C28 C29 H27 109.5 . . ?
H26 C29 H27 109.5 . . ?
C28 C29 H28 109.5 . . ?
H26 C29 H28 109.5 . . ?
H27 C29 H28 109.5 . . ?
C13 C30 C31 112.96(19) . . ?
C13 C30 H29 109.0 . . ?
C31 C30 H29 109.0 . . ?
C13 C30 H30 109.0 . . ?
C31 C30 H30 109.0 . . ?
H29 C30 H30 107.8 . . ?
C30 C31 H31 109.5 . . ?
C30 C31 H32 109.5 . . ?
H31 C31 H32 109.5 . . ?
C30 C31 H33 109.5 . . ?
H31 C31 H33 109.5 . . ?
H32 C31 H33 109.5 . . ?
C33 C32 C17 109.8(4) . . ?
C33 C32 H34 109.7 . . ?
C17 C32 H34 109.7 . . ?
C33 C32 H35 109.7 . . ?
C17 C32 H35 109.7 . . ?
H34 C32 H35 108.2 . . ?
C32 C33 H36 109.5 . . ?
C32 C33 H37 109.5 . . ?
H36 C33 H37 109.5 . . ?
C32 C33 H38 109.5 . . ?
H36 C33 H38 109.5 . . ?
H37 C33 H38 109.5 . . ?
C18 C34 C35 112.0(2) . . ?
C18 C34 H39 109.2 . . ?
C35 C34 H39 109.2 . . ?
C18 C34 H40 109.2 . . ?
C35 C34 H40 109.2 . . ?
H39 C34 H40 107.9 . . ?
C21A C20A C2A 108.3(13) . . ?
C21A C20A H4A 110.0 . . ?
C2A C20A H4A 110.0 . . ?
C21A C20A H5A 110.0 . . ?
C2A C20A H5A 110.0 . . ?
H4A C20A H5A 108.4 . . ?
C18A C34A C35A 112.0(14) . . ?
C18A C34A H39A 109.2 . . ?
C35A C34A H39A 109.2 . . ?
C18A C34A H40A 109.2 . . ?
C35A C34A H40A 109.2 . . ?
H39A C34A H40A 107.9 . . ?
C34A C35A H41A 109.5 . . ?
C34A C35A H42A 109.5 . . ?
H41A C35A H42A 109.5 . . ?
C34A C35A H43A 109.5 . . ?
H41A C35A H43A 109.5 . . ?
H42A C35A H43A 109.5 . . ?
C20A C21A H6A 109.5 . . ?
C20A C21A H7A 109.5 . . ?
H6A C21A H7A 109.5 . . ?
C20A C21A H8A 109.5 . . ?
H6A C21A H8A 109.5 . . ?
H7A C21A H8A 109.5 . . ?
C17A C32A C33 134(3) . . ?
C17A C32A H34A 103.6 . . ?
C33 C32A H34A 103.6 . . ?
C17A C32A H35A 103.6 . . ?
C33 C32A H35A 103.6 . . ?
H34A C32A H35A 105.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -178.7(3) . . . . ?
N1 C1 C2 C3 1.4(3) . . . . ?
O1 C1 C2 C20 2.0(4) . . . . ?
N1 C1 C2 C20 -177.9(2) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C20 C2 C3 C4 177.9(3) . . . . ?
C1 C2 C3 C22 178.7(2) . . . . ?
C20 C2 C3 C22 -2.1(5) . . . . ?
C2 C3 C4 C5 -177.0(3) . . . . ?
C22 C3 C4 C5 2.9(4) . . . . ?
C2 C3 C4 N1 0.8(3) . . . . ?
C22 C3 C4 N1 -179.3(2) . . . . ?
N1 C4 C5 C6 -9.0(6) . . . . ?
C3 C4 C5 C6 168.3(3) . . . . ?
C4 C5 C6 N2 -14.9(5) . . . . ?
C4 C5 C6 C7 164.7(3) . . . . ?
N2 C6 C7 C8 1.7(2) . . . . ?
C5 C6 C7 C8 -177.9(3) . . . . ?
C5A C6 C7 C8 158.4(7) . . . . ?
N2 C6 C7 C24 -178.27(19) . . . . ?
C5 C6 C7 C24 2.1(4) . . . . ?
C5A C6 C7 C24 -21.6(7) . . . . ?
C6 C7 C8 C9 -2.3(2) . . . . ?
C24 C7 C8 C9 177.7(2) . . . . ?
C6 C7 C8 C26 175.2(2) . . . . ?
C24 C7 C8 C26 -4.8(3) . . . . ?
C7 C8 C9 N2 2.0(2) . . . . ?
C26 C8 C9 N2 -175.57(19) . . . . ?
C7 C8 C9 C10 -176.9(2) . . . . ?
C26 C8 C9 C10 5.5(3) . . . . ?
N2 C9 C10 C11 -2.8(4) . . . . ?
C8 C9 C10 C11 175.9(2) . . . . ?
C9 C10 C11 N3 -1.5(3) . . . . ?
C9 C10 C11 C12 175.6(2) . . . . ?
C10 C11 C12 C13 -175.0(2) . . . . ?
N3 C11 C12 C13 2.3(2) . . . . ?
C10 C11 C12 C28 3.4(3) . . . . ?
N3 C11 C12 C28 -179.21(19) . . . . ?
C11 C12 C13 C14 -1.6(2) . . . . ?
C28 C12 C13 C14 -179.98(19) . . . . ?
C11 C12 C13 C30 -178.05(19) . . . . ?
C28 C12 C13 C30 3.6(3) . . . . ?
C12 C13 C14 N3 0.4(2) . . . . ?
C30 C13 C14 N3 176.92(19) . . . . ?
C12 C13 C14 C15 -179.8(2) . . . . ?
C30 C13 C14 C15 -3.3(3) . . . . ?
N3 C14 C15 C16 -16.3(4) . . . . ?
C13 C14 C15 C16 163.9(2) . . . . ?
N3 C14 C15 C16A 32.7(7) . . . . ?
C13 C14 C15 C16A -147.1(6) . . . . ?
C14 C15 C16 N4 -1.3(4) . . . . ?
C14 C15 C16 C17 178.5(3) . . . . ?
C15 C16 C17 C18 179.2(3) . . . . ?
N4 C16 C17 C18 -1.1(3) . . . . ?
C15 C16 C17 C32 4.6(5) . . . . ?
N4 C16 C17 C32 -175.6(4) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
C32 C17 C18 C19 172.8(4) . . . . ?
C16 C17 C18 C34 177.8(3) . . . . ?
C32 C17 C18 C34 -7.9(6) . . . . ?
C17 C18 C19 N4 3.5(3) . . . . ?
C34 C18 C19 N4 -175.8(2) . . . . ?
C17 C18 C19 S1 -172.5(2) . . . . ?
C34 C18 C19 S1 8.2(4) . . . . ?
O1 C1 N1 C4 179.2(2) . . . . ?
C2 C1 N1 C4 -0.9(3) . . . . ?
C5 C4 N1 C1 177.9(3) . . . . ?
C3 C4 N1 C1 0.2(3) . . . . ?
C7 C6 N2 C9 -0.5(3) . . . . ?
C5 C6 N2 C9 179.2(3) . . . . ?
C5A C6 N2 C9 -152.7(8) . . . . ?
C10 C9 N2 C6 178.0(2) . . . . ?
C8 C9 N2 C6 -0.9(2) . . . . ?
C15 C14 N3 C11 -178.73(19) . . . . ?
C13 C14 N3 C11 1.1(2) . . . . ?
C10 C11 N3 C14 175.36(19) . . . . ?
C12 C11 N3 C14 -2.1(2) . . . . ?
C18 C19 N4 C16 -4.3(3) . . . . ?
S1 C19 N4 C16 171.90(19) . . . . ?
C15 C16 N4 C19 -176.8(2) . . . . ?
C17 C16 N4 C19 3.4(3) . . . . ?
N1A C1A C2A C3A -5.0(12) . . . . ?
S1A C1A C2A C3A 169.9(9) . . . . ?
N1A C1A C2A C20A 175.4(10) . . . . ?
S1A C1A C2A C20A -9.7(17) . . . . ?
C1A C2A C3A C4A 3.6(12) . . . . ?
C20A C2A C3A C4A -176.8(11) . . . . ?
C1A C2A C3A C22 170.2(9) . . . . ?
C20A C2A C3A C22 -10.2(19) . . . . ?
C2A C3A C4A C5A -177.2(12) . . . . ?
C22 C3A C4A C5A 14.5(18) . . . . ?
C2A C3A C4A N1A -1.1(12) . . . . ?
C22 C3A C4A N1A -169.4(8) . . . . ?
N1A C4A C5A C6 22.9(18) . . . . ?
C3A C4A C5A C6 -161.7(10) . . . . ?
N2 C6 C5A C4A -14.6(17) . . . . ?
C7 C6 C5A C4A -164.9(10) . . . . ?
C14 C15 C16A N4A -9.2(15) . . . . ?
C14 C15 C16A C17A -176.3(8) . . . . ?
N4A C16A C17A C32A 173(3) . . . . ?
C15 C16A C17A C32A -17(3) . . . . ?
N4A C16A C17A C18A -2.2(14) . . . . ?
C15 C16A C17A C18A 167.8(10) . . . . ?
C32A C17A C18A C19A -173(3) . . . . ?
C16A C17A C18A C19A 2.3(14) . . . . ?
C32A C17A C18A C34A 9(3) . . . . ?
C16A C17A C18A C34A -175.4(12) . . . . ?
C17A C18A C19A O1A 176.4(12) . . . . ?
C34A C18A C19A O1A -5.8(18) . . . . ?
C17A C18A C19A N4A -1.5(12) . . . . ?
C34A C18A C19A N4A 176.3(10) . . . . ?
C2A C1A N1A C4A 4.4(12) . . . . ?
S1A C1A N1A C4A -170.9(8) . . . . ?
C5A C4A N1A C1A 174.2(12) . . . . ?
C3A C4A N1A C1A -2.2(11) . . . . ?
O1A C19A N4A C16A -178.0(11) . . . . ?
C18A C19A N4A C16A 0.1(11) . . . . ?
C17A C16A N4A C19A 1.2(12) . . . . ?
C15 C16A N4A C19A -167.6(10) . . . . ?
C3 C2 C20 C21 -72.3(4) . . . . ?
C1 C2 C20 C21 106.8(3) . . . . ?
C2 C3 C22 C23 -82.1(3) . . . . ?
C4 C3 C22 C23 98.0(3) . . . . ?
C2A C3A C22 C23 -94.0(14) . . . . ?
C4A C3A C22 C23 71.3(14) . . . . ?
C8 C7 C24 C25 88.1(3) . . . . ?
C6 C7 C24 C25 -91.9(3) . . . . ?
C7 C8 C26 C27 -98.2(3) . . . . ?
C9 C8 C26 C27 78.9(3) . . . . ?
C13 C12 C28 C29 88.8(3) . . . . ?
C11 C12 C28 C29 -89.3(3) . . . . ?
C12 C13 C30 C31 95.3(3) . . . . ?
C14 C13 C30 C31 -80.5(3) . . . . ?
C18 C17 C32 C33 -82.6(5) . . . . ?
C16 C17 C32 C33 90.9(5) . . . . ?
C17 C18 C34 C35 -80.2(4) . . . . ?
C19 C18 C34 C35 99.0(3) . . . . ?
C3A C2A C20A C21A 76(2) . . . . ?
C1A C2A C20A C21A -104.8(17) . . . . ?
C17A C18A C34A C35A 86.7(19) . . . . ?
C19A C18A C34A C35A -90.7(16) . . . . ?
C18A C17A C32A C33 -104(4) . . . . ?
C16A C17A C32A C33 82(4) . . . . ?

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_ZnOETP_a
_database_code_depnum_ccdc_archive 'CCDC 2143346'
loop_
_audit_author_name
_audit_author_address
'Asahi Takiguchi'
;Nagoya University
Japan
;
_audit_update_record             
;
2022-04-09 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H43 N4 S Zn+, C32 H12 B F24-, 1.5(C6 H6)'
_chemical_formula_sum            'C76 H64 B F24 N4 S Zn'
_chemical_formula_weight         1597.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.2381(2)
_cell_length_b                   15.9224(3)
_cell_length_c                   16.4963(3)
_cell_angle_alpha                80.9350(10)
_cell_angle_beta                 63.946(2)
_cell_angle_gamma                89.9040(10)
_cell_volume                     3540.51(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    26785
_cell_measurement_theta_min      2.5070
_cell_measurement_theta_max      28.5090

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1630
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    0.487
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38750
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.513
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             15828
_reflns_number_gt                13780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0680P)²+2.8785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15828
_refine_ls_number_parameters     1068
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.44656(2) 0.47060(2) 0.12503(2) 0.02010(7) Uani 1 1 d . . . . .
S1 S 0.2630(2) 0.6333(2) 0.2222(3) 0.0187(5) Uani 0.409(3) 1 d . U P A 1
C0 C 0.2811(7) 0.6177(6) 0.2108(7) 0.0217(18) Uani 0.591(3) 1 d . U P A 2
H0 H 0.236174 0.657693 0.233670 0.026 Uiso 0.591(3) 1 calc R U P A 2
F20 F 1.18895(9) 0.82807(9) 0.18427(10) 0.0406(3) Uani 1 1 d . . . . .
F19 F 1.16965(9) 0.95589(9) 0.13597(10) 0.0390(3) Uani 1 1 d . . . . .
F21 F 1.20970(9) 0.86416(11) 0.04544(10) 0.0450(4) Uani 1 1 d . . . . .
F8 F 0.86125(12) 0.94095(9) 0.66056(10) 0.0440(4) Uani 1 1 d . . . . .
S2 S 0.2875(10) 0.3854(9) 0.0411(11) 0.039(3) Uani 0.208(3) 1 d . U P B 1
C5 C 0.2954(9) 0.3825(8) 0.0375(9) 0.029(3) Uani 0.792(3) 1 d . U P B 2
H1 H 0.256258 0.359621 0.014930 0.035 Uiso 0.792(3) 1 calc R U P B 2
F6 F 0.64901(13) 1.03759(11) 0.19434(11) 0.0542(4) Uani 1 1 d . . . . .
S4 S 0.6016(7) 0.5525(7) 0.2122(9) 0.042(3) Uani 0.202(3) 1 d D U P C 1
C15 C 0.5979(7) 0.5556(5) 0.2141(7) 0.029(3) Uani 0.798(3) 1 d . U P C 2
H3 H 0.636121 0.576722 0.238562 0.034 Uiso 0.798(3) 1 calc R U P C 2
F7 F 0.74632(12) 1.02365(12) 0.67971(10) 0.0517(4) Uani 1 1 d . . . . .
S3 S 0.6203(13) 0.3142(12) 0.0295(13) 0.040(3) Uani 0.181(3) 1 d . U P D 1
C10 C 0.6235(9) 0.3223(8) 0.0343(9) 0.029(2) Uani 0.819(3) 1 d . U P D 2
H2 H 0.670319 0.283860 0.010685 0.034 Uiso 0.819(3) 1 calc R U P D 2
F9 F 0.89363(14) 1.07640(11) 0.62737(11) 0.0572(5) Uani 1 1 d . . . . .
F22 F 0.94177(19) 0.6542(2) 0.0754(2) 0.0432(8) Uani 0.812(7) 1 d . . P E 1
F24 F 0.79544(13) 0.68778(17) 0.14436(16) 0.0388(6) Uani 0.812(7) 1 d . . P E 1
F1 F 0.43932(13) 0.86859(13) 0.64419(11) 0.0600(5) Uani 1 1 d . . . . .
N2 N 0.45941(11) 0.37906(10) 0.04481(11) 0.0188(3) Uani 1 1 d . . . . .
N3 N 0.58109(11) 0.44462(10) 0.12016(11) 0.0188(3) Uani 1 1 d . . . . .
N1 N 0.31343(11) 0.49867(10) 0.12647(11) 0.0187(3) Uani 1 1 d . . . . .
N4 N 0.43859(11) 0.56818(10) 0.19715(11) 0.0199(3) Uani 1 1 d . . . . .
F5 F 0.5960(2) 0.91986(11) 0.18396(13) 0.0774(7) Uani 1 1 d . . . . .
F4 F 0.49702(13) 1.00446(15) 0.25855(12) 0.0713(6) Uani 1 1 d . . . . .
F18 F 0.68633(15) 0.52618(12) 0.43360(14) 0.0688(5) Uani 1 1 d . . . . .
F23 F 0.8934(3) 0.76362(13) 0.01912(17) 0.0510(10) Uani 0.812(7) 1 d . . P E 1
F17 F 0.59800(13) 0.54582(13) 0.56605(14) 0.0676(5) Uani 1 1 d . . . . .
F15 F 1.03096(18) 0.71863(12) 0.5228(2) 0.1015(10) Uani 1 1 d . . . . .
F3 F 0.40458(18) 0.76634(13) 0.59660(15) 0.1070(11) Uani 1 1 d . . . . .
C9 C 0.52992(13) 0.32157(12) 0.02031(13) 0.0194(4) Uani 1 1 d . U . . .
F12 F 0.9279(6) 1.1606(3) 0.2307(4) 0.092(2) Uani 0.703(12) 1 d . . P F 1
C37 C 0.60780(14) 0.85115(13) 0.47807(13) 0.0225(4) Uani 1 1 d . . . . .
H44 H 0.612381 0.824520 0.530308 0.027 Uiso 1 1 calc R U . . .
C14 C 0.62749(13) 0.48088(12) 0.16206(13) 0.0201(4) Uani 1 1 d D U . . .
F11 F 0.8842(3) 1.2306(3) 0.3370(3) 0.0636(13) Uani 0.703(12) 1 d . . P F 1
C3 C 0.17004(14) 0.49102(12) 0.10991(13) 0.0218(4) Uani 1 1 d . . . . .
C13 C 0.71586(13) 0.43924(12) 0.15138(14) 0.0225(4) Uani 1 1 d . . . . .
C44 C 0.83512(13) 0.93481(12) 0.41798(13) 0.0204(4) Uani 1 1 d . . . . .
C11 C 0.63751(13) 0.38113(12) 0.08273(13) 0.0206(4) Uani 1 1 d . U . . .
C36 C 0.69294(14) 0.86898(12) 0.39515(13) 0.0200(4) Uani 1 1 d . . . . .
C22 C 0.09594(14) 0.45782(13) 0.08348(15) 0.0264(4) Uani 1 1 d . . . . .
H4 H 0.129174 0.446634 0.021314 0.032 Uiso 1 1 calc R U . . .
H5 H 0.050624 0.501028 0.084772 0.032 Uiso 1 1 calc R U . . .
C62 C 1.04727(14) 0.84907(12) 0.16317(14) 0.0224(4) Uani 1 1 d . . . . .
C52 C 0.80585(14) 0.76031(12) 0.44785(13) 0.0207(4) Uani 1 1 d . . . . .
C2 C 0.16331(14) 0.55497(13) 0.15786(14) 0.0231(4) Uani 1 1 d . . . . .
F2 F 0.35078(13) 0.8875(2) 0.57772(14) 0.1093(11) Uani 1 1 d . . . . .
C41 C 0.68034(14) 0.91023(12) 0.31964(13) 0.0212(4) Uani 1 1 d . . . . .
H45 H 0.734974 0.923940 0.263114 0.025 Uiso 1 1 calc R U . . .
F16 F 0.7112(2) 0.46184(12) 0.5437(3) 0.1202(12) Uani 1 1 d . . . . .
C60 C 0.88027(13) 0.83993(12) 0.28459(13) 0.0195(4) Uani 1 1 d . . . . .
C8 C 0.50442(14) 0.25569(12) -0.01869(13) 0.0208(4) Uani 1 1 d . . . . .
C4 C 0.26388(13) 0.45654(12) 0.09094(13) 0.0196(4) Uani 1 1 d . U . . .
C64 C 0.92092(14) 0.77531(12) 0.14887(13) 0.0221(4) Uani 1 1 d . . . . .
C63 C 1.01880(14) 0.80476(12) 0.11205(14) 0.0228(4) Uani 1 1 d . . . . .
H53 H 1.063760 0.794930 0.054739 0.027 Uiso 1 1 calc R U . . .
C16 C 0.50712(14) 0.59219(12) 0.22357(14) 0.0220(4) Uani 1 1 d D U . . .
C6 C 0.38894(13) 0.34972(12) 0.02377(13) 0.0194(4) Uani 1 1 d . U . . .
C19 C 0.36869(14) 0.62464(12) 0.22462(13) 0.0223(4) Uani 1 1 d . U . . .
C12 C 0.72206(13) 0.37710(12) 0.10128(14) 0.0223(4) Uani 1 1 d . . . . .
C61 C 0.97961(14) 0.86639(12) 0.24763(13) 0.0207(4) Uani 1 1 d . . . . .
H54 H 1.001157 0.896396 0.280355 0.025 Uiso 1 1 calc R U . . .
C26 C 0.56255(15) 0.18133(13) -0.04998(15) 0.0257(4) Uani 1 1 d . . . . .
H6 H 0.631511 0.200677 -0.082610 0.031 Uiso 1 1 calc R U . . .
H7 H 0.544104 0.159750 -0.092578 0.031 Uiso 1 1 calc R U . . .
C67 C 0.89010(16) 0.72301(14) 0.09650(15) 0.0268(4) Uani 1 1 d . . . . .
C49 C 0.86978(14) 1.01116(12) 0.35467(14) 0.0224(4) Uani 1 1 d . . . . .
H47 H 0.875057 1.012493 0.296130 0.027 Uiso 1 1 calc R U . . .
C40 C 0.58933(15) 0.93127(12) 0.32636(14) 0.0226(4) Uani 1 1 d . . . . .
C18 C 0.39305(15) 0.68749(13) 0.26790(14) 0.0252(4) Uani 1 1 d . . . . .
C7 C 0.41575(14) 0.27376(12) -0.01648(13) 0.0208(4) Uani 1 1 d . . . . .
C1 C 0.25348(14) 0.55841(12) 0.16723(13) 0.0212(4) Uani 1 1 d . U . . .
F13 F 1.04121(19) 0.59750(17) 0.4863(3) 0.1233(13) Uani 1 1 d . . . . .
C17 C 0.47956(15) 0.66597(12) 0.26831(14) 0.0245(4) Uani 1 1 d . . . . .
C46 C 0.85286(14) 1.01213(13) 0.52754(14) 0.0231(4) Uani 1 1 d . . . . .
C57 C 0.74467(14) 0.68918(13) 0.46293(14) 0.0238(4) Uani 1 1 d . . . . .
H50 H 0.691500 0.696132 0.449630 0.029 Uiso 1 1 calc R U . . .
C66 C 1.15290(15) 0.87499(14) 0.13174(15) 0.0278(4) Uani 1 1 d . . . . .
C45 C 0.82578(14) 0.93800(12) 0.50576(13) 0.0219(4) Uani 1 1 d . . . . .
H48 H 0.800896 0.889509 0.550819 0.026 Uiso 1 1 calc R U . . .
C48 C 0.89646(15) 1.08471(13) 0.37608(14) 0.0242(4) Uani 1 1 d . . . . .
C20 C 0.08167(15) 0.61189(14) 0.19375(16) 0.0300(4) Uani 1 1 d . . . . .
H8 H 0.054753 0.624199 0.150067 0.036 Uiso 1 1 calc R U . . .
H9 H 0.108437 0.665466 0.197751 0.036 Uiso 1 1 calc R U . . .
C30 C 0.78249(15) 0.45924(14) 0.19203(16) 0.0287(4) Uani 1 1 d . . . . .
H10 H 0.777629 0.518160 0.200936 0.034 Uiso 1 1 calc R U . . .
H11 H 0.849586 0.453095 0.149196 0.034 Uiso 1 1 calc R U . . .
C28 C 0.79733(14) 0.31330(13) 0.07266(15) 0.0275(4) Uani 1 1 d . . . . .
H12 H 0.856822 0.335012 0.072555 0.033 Uiso 1 1 calc R U . . .
H13 H 0.812738 0.306232 0.010599 0.033 Uiso 1 1 calc R U . . .
C56 C 0.75995(16) 0.60773(13) 0.49725(15) 0.0274(4) Uani 1 1 d . . . . .
C39 C 0.50594(15) 0.91248(13) 0.40884(15) 0.0255(4) Uani 1 1 d . . . . .
H46 H 0.444882 0.926452 0.413291 0.031 Uiso 1 1 calc R U . . .
C53 C 0.88377(15) 0.74531(13) 0.47102(14) 0.0250(4) Uani 1 1 d . . . . .
H51 H 0.926320 0.791089 0.462995 0.030 Uiso 1 1 calc R U . . .
C23 C 0.03840(16) 0.37583(15) 0.14784(17) 0.0326(5) Uani 1 1 d . . . . .
H14 H 0.083089 0.333179 0.147555 0.049 Uiso 1 1 calc R U . . .
H15 H -0.006417 0.355573 0.127389 0.049 Uiso 1 1 calc R U . . .
H16 H 0.002473 0.387383 0.208897 0.049 Uiso 1 1 calc R U . . .
C54 C 0.89892(16) 0.66459(14) 0.50534(16) 0.0296(4) Uani 1 1 d . . . . .
C38 C 0.51617(14) 0.87210(13) 0.48483(14) 0.0255(4) Uani 1 1 d . . . . .
C69 C 1.06898(17) 0.97730(14) -0.08017(15) 0.0311(5) Uani 1 1 d . . . . .
H56 H 1.115504 0.962097 -0.134049 0.037 Uiso 1 1 calc R U . . .
C50 C 0.83938(17) 1.01311(14) 0.62298(15) 0.0310(5) Uani 1 1 d . . . . .
C65 C 0.85376(14) 0.79237(12) 0.23285(13) 0.0211(4) Uani 1 1 d . . . . .
H55 H 0.788779 0.771634 0.255861 0.025 Uiso 1 1 calc R U . . .
C24 C 0.35414(15) 0.22274(14) -0.04418(15) 0.0275(4) Uani 1 1 d . . . . .
H17 H 0.396618 0.192711 -0.092094 0.033 Uiso 1 1 calc R U . . .
H18 H 0.319368 0.261315 -0.069283 0.033 Uiso 1 1 calc R U . . .
C27 C 0.54776(18) 0.10856(14) 0.02859(17) 0.0357(5) Uani 1 1 d . . . . .
H19 H 0.567440 0.129000 0.070303 0.053 Uiso 1 1 calc R U . . .
H20 H 0.586679 0.062937 0.004294 0.053 Uiso 1 1 calc R U . . .
H21 H 0.479884 0.088121 0.060425 0.053 Uiso 1 1 calc R U . . .
F10 F 1.0243(3) 1.1896(3) 0.2869(5) 0.081(2) Uani 0.703(12) 1 d . . P F 1
C70 C 0.97063(18) 0.95520(14) -0.05055(16) 0.0328(5) Uani 1 1 d . . . . .
H57 H 0.950799 0.925137 -0.084396 0.039 Uiso 1 1 calc R U . . .
C32 C 0.53506(17) 0.70684(15) 0.30953(17) 0.0335(5) Uani 1 1 d . . . . .
H22 H 0.516810 0.764887 0.314392 0.040 Uiso 1 1 calc R U . . .
H23 H 0.604639 0.709300 0.269157 0.040 Uiso 1 1 calc R U . . .
C47 C 0.88930(15) 1.08573(13) 0.46294(14) 0.0245(4) Uani 1 1 d . . . . .
H49 H 0.908526 1.134635 0.477100 0.029 Uiso 1 1 calc R U . . .
C43 C 0.58225(16) 0.97314(13) 0.24151(16) 0.0291(4) Uani 1 1 d . . . . .
C34 C 0.33421(18) 0.76021(14) 0.30492(16) 0.0326(5) Uani 1 1 d . . . . .
H24 H 0.286266 0.768608 0.281116 0.039 Uiso 1 1 calc R U . . .
H25 H 0.377621 0.811813 0.282684 0.039 Uiso 1 1 calc R U . . .
C51 C 0.93466(18) 1.16422(14) 0.30560(16) 0.0329(5) Uani 1 1 d . . . . .
C55 C 0.83786(17) 0.59424(14) 0.51851(16) 0.0305(4) Uani 1 1 d . . . . .
H52 H 0.848744 0.539882 0.540820 0.037 Uiso 1 1 calc R U . . .
C31 C 0.75856(19) 0.40189(17) 0.28316(17) 0.0405(6) Uani 1 1 d . . . . .
H26 H 0.692108 0.407420 0.325822 0.061 Uiso 1 1 calc R U . . .
H27 H 0.802023 0.418371 0.306896 0.061 Uiso 1 1 calc R U . . .
H28 H 0.766439 0.343693 0.274273 0.061 Uiso 1 1 calc R U . . .
C68 C 1.09806(17) 1.02195(15) -0.02967(16) 0.0332(5) Uani 1 1 d . . . . .
H58 H 1.164234 1.036745 -0.049729 0.040 Uiso 1 1 calc R U . . .
C29 C 0.76318(19) 0.22657(15) 0.13551(17) 0.0380(5) Uani 1 1 d . . . . .
H29 H 0.747769 0.233125 0.197080 0.057 Uiso 1 1 calc R U . . .
H30 H 0.814357 0.188462 0.115154 0.057 Uiso 1 1 calc R U . . .
H31 H 0.705933 0.203565 0.133809 0.057 Uiso 1 1 calc R U . . .
C42 C 0.42749(16) 0.84792(17) 0.57416(16) 0.0358(5) Uani 1 1 d . . . . .
C33 C 0.5154(2) 0.65878(17) 0.40398(19) 0.0442(6) Uani 1 1 d . . . . .
H32 H 0.446327 0.653920 0.443504 0.066 Uiso 1 1 calc R U . . .
H33 H 0.549017 0.689263 0.429192 0.066 Uiso 1 1 calc R U . . .
H34 H 0.538634 0.602849 0.398789 0.066 Uiso 1 1 calc R U . . .
C58 C 0.9835(2) 0.65115(16) 0.5280(2) 0.0482(7) Uani 1 1 d . . . . .
B1 B 0.80188(15) 0.85182(13) 0.38840(14) 0.0193(4) Uani 1 1 d . . . . .
C73 C 0.4271(2) 0.2166(2) 0.25438(19) 0.0539(7) Uani 1 1 d . . . . .
H59 H 0.476487 0.179941 0.247557 0.065 Uiso 1 1 calc R U . . .
C71 C 0.3577(3) 0.34792(19) 0.28733(19) 0.0657(11) Uani 1 1 d . . . . .
H60 H 0.360770 0.401808 0.301420 0.079 Uiso 1 1 calc R U . . .
C72 C 0.4316(3) 0.2942(2) 0.27917(19) 0.0614(9) Uani 1 1 d . . . . .
H61 H 0.483307 0.310461 0.290289 0.074 Uiso 1 1 calc R U . . .
C59 C 0.6912(2) 0.53463(15) 0.5103(2) 0.0417(6) Uani 1 1 d . . . . .
C35 C 0.2814(2) 0.74714(19) 0.4085(2) 0.0567(8) Uani 1 1 d . . . . .
H35 H 0.234022 0.699116 0.430972 0.085 Uiso 1 1 calc R U . . .
H36 H 0.248872 0.797297 0.427253 0.085 Uiso 1 1 calc R U . . .
H37 H 0.327970 0.736730 0.432882 0.085 Uiso 1 1 calc R U . . .
F14 F 0.9537(2) 0.6133(3) 0.6156(2) 0.1463(15) Uani 1 1 d . . . . .
C25 C 0.2801(2) 0.15827(17) 0.0352(2) 0.0452(6) Uani 1 1 d . . . . .
H38 H 0.313968 0.120381 0.060982 0.068 Uiso 1 1 calc R U . . .
H39 H 0.244482 0.126006 0.013283 0.068 Uiso 1 1 calc R U . . .
H40 H 0.235338 0.187829 0.081301 0.068 Uiso 1 1 calc R U . . .
C21 C -0.0005(2) 0.5757(2) 0.2864(2) 0.0639(9) Uani 1 1 d . . . . .
H41 H -0.027297 0.522283 0.283592 0.096 Uiso 1 1 calc R U . . .
H42 H -0.050843 0.614916 0.303365 0.096 Uiso 1 1 calc R U . . .
H43 H 0.024309 0.566796 0.331208 0.096 Uiso 1 1 calc R U . . .
C74 C 0.3502(3) 0.1937(2) 0.23990(19) 0.0553(8) Uani 1 1 d . . . . .
H62 H 0.348522 0.141466 0.221857 0.066 Uiso 1 1 calc R U . . .
C75 C 0.2763(3) 0.2441(2) 0.2508(2) 0.0602(8) Uani 1 1 d . . . . .
H63 H 0.223404 0.226230 0.242250 0.072 Uiso 1 1 calc R U . . .
C76 C 0.2799(3) 0.3211(2) 0.2745(2) 0.0647(10) Uani 1 1 d . . . . .
H64 H 0.229043 0.356278 0.282117 0.078 Uiso 1 1 calc R U . . .
F22A F 0.8144(8) 0.7434(12) 0.0997(11) 0.069(6) Uani 0.188(7) 1 d . U P E 2
F23A F 0.9596(11) 0.7495(8) 0.0029(6) 0.056(4) Uani 0.188(7) 1 d . . P E 2
F10A F 0.9377(18) 1.2327(6) 0.3314(6) 0.105(6) Uani 0.297(12) 1 d . U P F 3
F11A F 1.0267(6) 1.1548(8) 0.2396(8) 0.067(3) Uani 0.297(12) 1 d . . P F 3
F12A F 0.8941(10) 1.1747(9) 0.2505(11) 0.086(5) Uani 0.297(12) 1 d . U P F 3
F24A F 0.9060(17) 0.6497(8) 0.1146(13) 0.068(5) Uani 0.188(7) 1 d . U P E 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 N3 2.0598(15) . ?
Zn1 N1 2.0674(15) . ?
Zn1 N2 2.0720(16) . ?
Zn1 N4 2.0734(16) . ?
S1 C19 1.633(4) . ?
S1 C1 1.650(4) . ?
C0 C1 1.437(10) . ?
C0 C19 1.457(11) . ?
F20 C66 1.350(2) . ?
F19 C66 1.332(3) . ?
F21 C66 1.342(3) . ?
F8 C50 1.331(3) . ?
S2 C4 1.457(14) . ?
S2 C6 1.567(13) . ?
C5 C6 1.452(12) . ?
C5 C4 1.533(11) . ?
F6 C43 1.323(3) . ?
S4 C14 1.466(10) . ?
S4 C16 1.518(8) . ?
C15 C16 1.453(9) . ?
C15 C14 1.529(7) . ?
F7 C50 1.341(3) . ?
S3 C9 1.453(18) . ?
S3 C11 1.573(18) . ?
C10 C11 1.395(14) . ?
C10 C9 1.543(11) . ?
F9 C50 1.335(3) . ?
F22 C67 1.348(3) . ?
F24 C67 1.372(3) . ?
F1 C42 1.334(3) . ?
N2 C6 1.368(2) . ?
N2 C9 1.374(2) . ?
N3 C14 1.367(2) . ?
N3 C11 1.367(2) . ?
N1 C1 1.360(2) . ?
N1 C4 1.370(2) . ?
N4 C19 1.360(2) . ?
N4 C16 1.371(2) . ?
F5 C43 1.320(3) . ?
F4 C43 1.318(3) . ?
F18 C59 1.327(3) . ?
F23 C67 1.317(3) . ?
F17 C59 1.341(3) . ?
F15 C58 1.266(3) . ?
F3 C42 1.297(3) . ?
C9 C8 1.449(3) . ?
F12 C51 1.294(5) . ?
C37 C38 1.395(3) . ?
C37 C36 1.398(3) . ?
C14 C13 1.452(2) . ?
F11 C51 1.340(4) . ?
C3 C2 1.362(3) . ?
C3 C4 1.450(2) . ?
C3 C22 1.500(3) . ?
C13 C12 1.364(3) . ?
C13 C30 1.500(3) . ?
C44 C45 1.401(3) . ?
C44 C49 1.402(3) . ?
C44 B1 1.632(3) . ?
C11 C12 1.448(2) . ?
C36 C41 1.404(3) . ?
C36 B1 1.640(3) . ?
C22 C23 1.533(3) . ?
C62 C63 1.381(3) . ?
C62 C61 1.392(3) . ?
C62 C66 1.494(3) . ?
C52 C57 1.387(3) . ?
C52 C53 1.408(3) . ?
C52 B1 1.640(3) . ?
C2 C1 1.451(2) . ?
C2 C20 1.496(3) . ?
F2 C42 1.310(3) . ?
C41 C40 1.387(3) . ?
F16 C59 1.299(3) . ?
C60 C61 1.397(3) . ?
C60 C65 1.405(3) . ?
C60 B1 1.643(3) . ?
C8 C7 1.367(3) . ?
C8 C26 1.497(3) . ?
C64 C65 1.383(3) . ?
C64 C63 1.389(3) . ?
C64 C67 1.498(3) . ?
C16 C17 1.449(3) . ?
C6 C7 1.443(3) . ?
C19 C18 1.452(3) . ?
C12 C28 1.497(3) . ?
C26 C27 1.531(3) . ?
C67 F22A 1.179(8) . ?
C67 F24A 1.209(14) . ?
C67 F23A 1.430(9) . ?
C49 C48 1.385(3) . ?
C40 C39 1.382(3) . ?
C40 C43 1.501(3) . ?
C18 C17 1.364(3) . ?
C18 C34 1.502(3) . ?
C7 C24 1.499(3) . ?
F13 C58 1.276(3) . ?
C17 C32 1.499(3) . ?
C46 C47 1.381(3) . ?
C46 C45 1.399(3) . ?
C46 C50 1.498(3) . ?
C57 C56 1.393(3) . ?
C48 C47 1.391(3) . ?
C48 C51 1.496(3) . ?
C20 C21 1.510(4) . ?
C30 C31 1.521(3) . ?
C28 C29 1.526(3) . ?
C56 C55 1.385(3) . ?
C56 C59 1.492(3) . ?
C39 C38 1.388(3) . ?
C53 C54 1.382(3) . ?
C54 C55 1.385(3) . ?
C54 C58 1.498(3) . ?
C38 C42 1.490(3) . ?
C69 C68 1.381(3) . ?
C69 C70 1.383(3) . ?
C24 C25 1.524(3) . ?
F10 C51 1.310(4) . ?
C70 C68 1.383(3) 2_775 ?
C32 C33 1.523(4) . ?
C34 C35 1.513(4) . ?
C51 F10A 1.239(8) . ?
C51 F12A 1.298(10) . ?
C51 F11A 1.373(8) . ?
C58 F14 1.344(4) . ?
C73 C74 1.355(5) . ?
C73 C72 1.373(5) . ?
C71 C76 1.373(6) . ?
C71 C72 1.384(5) . ?
C74 C75 1.346(5) . ?
C75 C76 1.351(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N1 178.47(6) . . ?
N3 Zn1 N2 89.84(6) . . ?
N1 Zn1 N2 89.90(6) . . ?
N3 Zn1 N4 90.05(6) . . ?
N1 Zn1 N4 90.10(6) . . ?
N2 Zn1 N4 176.10(6) . . ?
C19 S1 C1 105.96(18) . . ?
C1 C0 C19 129.9(5) . . ?
C4 S2 C6 114.6(9) . . ?
C6 C5 C4 117.0(7) . . ?
C14 S4 C16 116.7(7) . . ?
C16 C15 C14 116.8(6) . . ?
C9 S3 C11 114.0(11) . . ?
C11 C10 C9 119.5(8) . . ?
C6 N2 C9 104.74(15) . . ?
C6 N2 Zn1 126.95(12) . . ?
C9 N2 Zn1 126.69(12) . . ?
C14 N3 C11 105.53(15) . . ?
C14 N3 Zn1 127.19(12) . . ?
C11 N3 Zn1 126.94(12) . . ?
C1 N1 C4 105.22(15) . . ?
C1 N1 Zn1 128.04(13) . . ?
C4 N1 Zn1 126.63(12) . . ?
C19 N4 C16 104.83(16) . . ?
C19 N4 Zn1 128.65(12) . . ?
C16 N4 Zn1 126.44(13) . . ?
N2 C9 C8 111.41(15) . . ?
N2 C9 S3 132.0(7) . . ?
C8 C9 S3 116.5(7) . . ?
N2 C9 C10 126.1(5) . . ?
C8 C9 C10 122.5(5) . . ?
C38 C37 C36 122.00(18) . . ?
N3 C14 C13 111.07(16) . . ?
N3 C14 S4 130.0(4) . . ?
C13 C14 S4 118.9(4) . . ?
N3 C14 C15 128.5(4) . . ?
C13 C14 C15 120.4(4) . . ?
C2 C3 C4 106.43(16) . . ?
C2 C3 C22 128.69(18) . . ?
C4 C3 C22 124.84(18) . . ?
C12 C13 C14 105.95(16) . . ?
C12 C13 C30 128.09(18) . . ?
C14 C13 C30 125.89(18) . . ?
C45 C44 C49 115.84(17) . . ?
C45 C44 B1 124.62(17) . . ?
C49 C44 B1 119.41(17) . . ?
N3 C11 C10 130.2(5) . . ?
N3 C11 C12 110.85(17) . . ?
C10 C11 C12 119.0(5) . . ?
N3 C11 S3 129.8(6) . . ?
C12 C11 S3 119.3(6) . . ?
C37 C36 C41 115.68(17) . . ?
C37 C36 B1 122.21(16) . . ?
C41 C36 B1 121.83(17) . . ?
C3 C22 C23 112.04(17) . . ?
C63 C62 C61 121.21(18) . . ?
C63 C62 C66 120.56(18) . . ?
C61 C62 C66 118.12(18) . . ?
C57 C52 C53 115.72(17) . . ?
C57 C52 B1 122.21(16) . . ?
C53 C52 B1 120.98(17) . . ?
C3 C2 C1 105.90(16) . . ?
C3 C2 C20 128.40(18) . . ?
C1 C2 C20 125.70(18) . . ?
C40 C41 C36 122.35(18) . . ?
C61 C60 C65 115.86(17) . . ?
C61 C60 B1 122.08(16) . . ?
C65 C60 B1 121.53(16) . . ?
C7 C8 C9 105.89(16) . . ?
C7 C8 C26 128.11(18) . . ?
C9 C8 C26 125.93(16) . . ?
N1 C4 C3 110.92(17) . . ?
N1 C4 S2 132.3(5) . . ?
C3 C4 S2 116.8(5) . . ?
N1 C4 C5 128.8(5) . . ?
C3 C4 C5 120.3(5) . . ?
C65 C64 C63 120.80(18) . . ?
C65 C64 C67 120.68(18) . . ?
C63 C64 C67 118.50(18) . . ?
C62 C63 C64 117.95(18) . . ?
N4 C16 C17 111.15(16) . . ?
N4 C16 C15 130.6(4) . . ?
C17 C16 C15 118.2(4) . . ?
N4 C16 S4 129.2(4) . . ?
C17 C16 S4 119.7(4) . . ?
N2 C6 C7 111.53(16) . . ?
N2 C6 C5 129.9(5) . . ?
C7 C6 C5 118.6(4) . . ?
N2 C6 S2 128.9(5) . . ?
C7 C6 S2 119.6(5) . . ?
N4 C19 C18 111.98(17) . . ?
N4 C19 C0 120.9(3) . . ?
C18 C19 C0 127.1(3) . . ?
N4 C19 S1 133.21(19) . . ?
C18 C19 S1 114.76(18) . . ?
C13 C12 C11 106.60(16) . . ?
C13 C12 C28 128.52(17) . . ?
C11 C12 C28 124.84(18) . . ?
C62 C61 C60 121.83(17) . . ?
C8 C26 C27 113.39(18) . . ?
F22A C67 F24A 123.2(11) . . ?
F23 C67 F22 105.9(2) . . ?
F23 C67 F24 103.6(2) . . ?
F22 C67 F24 102.7(2) . . ?
F22A C67 F23A 105.0(9) . . ?
F24A C67 F23A 104.0(10) . . ?
F22A C67 C64 110.0(5) . . ?
F24A C67 C64 108.2(7) . . ?
F23 C67 C64 115.98(19) . . ?
F22 C67 C64 113.68(19) . . ?
F24 C67 C64 113.58(18) . . ?
F23A C67 C64 104.8(4) . . ?
C48 C49 C44 122.44(18) . . ?
C39 C40 C41 121.06(18) . . ?
C39 C40 C43 120.16(18) . . ?
C41 C40 C43 118.75(18) . . ?
C17 C18 C19 105.53(17) . . ?
C17 C18 C34 127.67(19) . . ?
C19 C18 C34 126.79(19) . . ?
C8 C7 C6 106.41(16) . . ?
C8 C7 C24 127.61(18) . . ?
C6 C7 C24 125.87(17) . . ?
N1 C1 C0 122.1(3) . . ?
N1 C1 C2 111.54(17) . . ?
C0 C1 C2 126.3(3) . . ?
N1 C1 S1 133.71(18) . . ?
C2 C1 S1 114.74(18) . . ?
C18 C17 C16 106.48(17) . . ?
C18 C17 C32 127.96(19) . . ?
C16 C17 C32 125.53(18) . . ?
C47 C46 C45 120.97(18) . . ?
C47 C46 C50 119.09(18) . . ?
C45 C46 C50 119.91(18) . . ?
C52 C57 C56 122.42(18) . . ?
F19 C66 F21 107.00(18) . . ?
F19 C66 F20 105.44(17) . . ?
F21 C66 F20 106.05(16) . . ?
F19 C66 C62 113.72(16) . . ?
F21 C66 C62 112.85(18) . . ?
F20 C66 C62 111.21(17) . . ?
C46 C45 C44 121.82(18) . . ?
C49 C48 C47 120.73(19) . . ?
C49 C48 C51 120.42(18) . . ?
C47 C48 C51 118.85(18) . . ?
C2 C20 C21 114.68(19) . . ?
C13 C30 C31 112.89(18) . . ?
C12 C28 C29 112.69(18) . . ?
C55 C56 C57 120.90(19) . . ?
C55 C56 C59 120.2(2) . . ?
C57 C56 C59 118.85(19) . . ?
C40 C39 C38 117.90(18) . . ?
C54 C53 C52 121.96(19) . . ?
C53 C54 C55 121.37(19) . . ?
C53 C54 C58 120.3(2) . . ?
C55 C54 C58 118.3(2) . . ?
C39 C38 C37 121.00(19) . . ?
C39 C38 C42 119.46(19) . . ?
C37 C38 C42 119.50(19) . . ?
C68 C69 C70 120.0(2) . . ?
F8 C50 F9 106.93(18) . . ?
F8 C50 F7 105.76(19) . . ?
F9 C50 F7 105.97(19) . . ?
F8 C50 C46 113.05(18) . . ?
F9 C50 C46 112.79(19) . . ?
F7 C50 C46 111.80(18) . . ?
C64 C65 C60 122.28(18) . . ?
C7 C24 C25 112.93(18) . . ?
C68 C70 C69 119.6(2) 2_775 . ?
C17 C32 C33 112.53(19) . . ?
C46 C47 C48 118.15(18) . . ?
F4 C43 F5 106.9(2) . . ?
F4 C43 F6 105.85(19) . . ?
F5 C43 F6 105.4(2) . . ?
F4 C43 C40 113.30(19) . . ?
F5 C43 C40 112.07(17) . . ?
F6 C43 C40 112.75(17) . . ?
C18 C34 C35 114.02(19) . . ?
F10A C51 F12A 108.7(10) . . ?
F12 C51 F10 110.2(4) . . ?
F12 C51 F11 104.6(4) . . ?
F10 C51 F11 102.6(3) . . ?
F10A C51 F11A 107.7(8) . . ?
F12A C51 F11A 95.6(8) . . ?
F10A C51 C48 118.5(5) . . ?
F12 C51 C48 114.6(3) . . ?
F12A C51 C48 113.6(6) . . ?
F10 C51 C48 112.7(2) . . ?
F11 C51 C48 111.1(3) . . ?
F11A C51 C48 110.2(4) . . ?
C54 C55 C56 117.61(19) . . ?
C69 C68 C70 120.4(2) . 2_775 ?
F3 C42 F2 109.3(3) . . ?
F3 C42 F1 104.3(2) . . ?
F2 C42 F1 103.5(2) . . ?
F3 C42 C38 112.9(2) . . ?
F2 C42 C38 113.4(2) . . ?
F1 C42 C38 112.75(19) . . ?
F15 C58 F13 111.0(3) . . ?
F15 C58 F14 102.7(3) . . ?
F13 C58 F14 100.5(3) . . ?
F15 C58 C54 115.2(2) . . ?
F13 C58 C54 114.2(2) . . ?
F14 C58 C54 111.6(3) . . ?
C44 B1 C36 105.52(15) . . ?
C44 B1 C52 114.12(15) . . ?
C36 B1 C52 113.69(15) . . ?
C44 B1 C60 111.31(15) . . ?
C36 B1 C60 111.66(15) . . ?
C52 B1 C60 100.72(14) . . ?
C74 C73 C72 119.6(3) . . ?
C76 C71 C72 119.5(3) . . ?
C73 C72 C71 118.8(3) . . ?
F16 C59 F18 108.0(3) . . ?
F16 C59 F17 106.8(3) . . ?
F18 C59 F17 102.3(2) . . ?
F16 C59 C56 113.9(2) . . ?
F18 C59 C56 112.7(2) . . ?
F17 C59 C56 112.3(2) . . ?
C75 C74 C73 122.0(3) . . ?
C74 C75 C76 119.2(3) . . ?
C75 C76 C71 120.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 C9 C8 1.2(2) . . . . ?
Zn1 N2 C9 C8 167.42(13) . . . . ?
C6 N2 C9 S3 -176.4(10) . . . . ?
Zn1 N2 C9 S3 -10.2(11) . . . . ?
C6 N2 C9 C10 -176.6(6) . . . . ?
Zn1 N2 C9 C10 -10.5(7) . . . . ?
C11 S3 C9 N2 4.4(18) . . . . ?
C11 S3 C9 C8 -173.1(7) . . . . ?
C11 C10 C9 N2 5.8(13) . . . . ?
C11 C10 C9 C8 -171.9(6) . . . . ?
C11 N3 C14 C13 -0.2(2) . . . . ?
Zn1 N3 C14 C13 173.41(13) . . . . ?
C11 N3 C14 S4 179.1(7) . . . . ?
Zn1 N3 C14 S4 -7.3(7) . . . . ?
C11 N3 C14 C15 179.2(5) . . . . ?
Zn1 N3 C14 C15 -7.2(6) . . . . ?
C16 S4 C14 N3 2.3(13) . . . . ?
C16 S4 C14 C13 -178.4(6) . . . . ?
C16 C15 C14 N3 2.1(10) . . . . ?
C16 C15 C14 C13 -178.5(5) . . . . ?
N3 C14 C13 C12 0.4(2) . . . . ?
S4 C14 C13 C12 -178.9(6) . . . . ?
C15 C14 C13 C12 -179.1(5) . . . . ?
N3 C14 C13 C30 -176.90(19) . . . . ?
S4 C14 C13 C30 3.7(7) . . . . ?
C15 C14 C13 C30 3.6(6) . . . . ?
C14 N3 C11 C10 178.1(8) . . . . ?
Zn1 N3 C11 C10 4.5(8) . . . . ?
C14 N3 C11 C12 -0.1(2) . . . . ?
Zn1 N3 C11 C12 -173.71(13) . . . . ?
C14 N3 C11 S3 177.1(9) . . . . ?
Zn1 N3 C11 S3 3.5(9) . . . . ?
C9 C10 C11 N3 -2.6(14) . . . . ?
C9 C10 C11 C12 175.5(6) . . . . ?
C9 S3 C11 N3 -0.7(17) . . . . ?
C9 S3 C11 C12 176.3(8) . . . . ?
C38 C37 C36 C41 0.8(3) . . . . ?
C38 C37 C36 B1 174.80(18) . . . . ?
C2 C3 C22 C23 -99.8(2) . . . . ?
C4 C3 C22 C23 77.6(3) . . . . ?
C4 C3 C2 C1 0.0(2) . . . . ?
C22 C3 C2 C1 177.74(19) . . . . ?
C4 C3 C2 C20 179.46(19) . . . . ?
C22 C3 C2 C20 -2.8(4) . . . . ?
C37 C36 C41 C40 -0.6(3) . . . . ?
B1 C36 C41 C40 -174.66(17) . . . . ?
N2 C9 C8 C7 -0.7(2) . . . . ?
S3 C9 C8 C7 177.3(9) . . . . ?
C10 C9 C8 C7 177.3(6) . . . . ?
N2 C9 C8 C26 -177.91(18) . . . . ?
S3 C9 C8 C26 0.1(9) . . . . ?
C10 C9 C8 C26 0.0(7) . . . . ?
C1 N1 C4 C3 0.1(2) . . . . ?
Zn1 N1 C4 C3 176.36(12) . . . . ?
C1 N1 C4 S2 -178.7(9) . . . . ?
Zn1 N1 C4 S2 -2.4(9) . . . . ?
C1 N1 C4 C5 -179.9(7) . . . . ?
Zn1 N1 C4 C5 -3.6(7) . . . . ?
C2 C3 C4 N1 -0.1(2) . . . . ?
C22 C3 C4 N1 -177.89(17) . . . . ?
C2 C3 C4 S2 178.9(7) . . . . ?
C22 C3 C4 S2 1.1(8) . . . . ?
C2 C3 C4 C5 179.9(6) . . . . ?
C22 C3 C4 C5 2.1(7) . . . . ?
C6 S2 C4 N1 -0.4(15) . . . . ?
C6 S2 C4 C3 -179.1(6) . . . . ?
C6 C5 C4 N1 1.8(13) . . . . ?
C6 C5 C4 C3 -178.1(6) . . . . ?
C61 C62 C63 C64 -2.2(3) . . . . ?
C66 C62 C63 C64 173.98(17) . . . . ?
C65 C64 C63 C62 2.0(3) . . . . ?
C67 C64 C63 C62 -176.68(17) . . . . ?
C19 N4 C16 C17 -0.3(2) . . . . ?
Zn1 N4 C16 C17 176.78(13) . . . . ?
C19 N4 C16 C15 179.2(6) . . . . ?
Zn1 N4 C16 C15 -3.7(6) . . . . ?
C19 N4 C16 S4 179.4(7) . . . . ?
Zn1 N4 C16 S4 -3.5(7) . . . . ?
C14 C15 C16 N4 3.7(11) . . . . ?
C14 C15 C16 C17 -176.8(5) . . . . ?
C14 S4 C16 N4 3.5(13) . . . . ?
C14 S4 C16 C17 -176.8(6) . . . . ?
C9 N2 C6 C7 -1.3(2) . . . . ?
Zn1 N2 C6 C7 -167.46(13) . . . . ?
C9 N2 C6 C5 177.5(7) . . . . ?
Zn1 N2 C6 C5 11.4(8) . . . . ?
C9 N2 C6 S2 176.2(8) . . . . ?
Zn1 N2 C6 S2 10.1(8) . . . . ?
C4 C5 C6 N2 -6.0(13) . . . . ?
C4 C5 C6 C7 172.7(6) . . . . ?
C4 S2 C6 N2 -3.7(15) . . . . ?
C4 S2 C6 C7 173.6(7) . . . . ?
C16 N4 C19 C18 1.2(2) . . . . ?
Zn1 N4 C19 C18 -175.81(13) . . . . ?
C16 N4 C19 C0 -178.0(6) . . . . ?
Zn1 N4 C19 C0 5.0(6) . . . . ?
C16 N4 C19 S1 -176.0(3) . . . . ?
Zn1 N4 C19 S1 7.0(4) . . . . ?
C1 C0 C19 N4 -2.2(13) . . . . ?
C1 C0 C19 C18 178.7(7) . . . . ?
C1 S1 C19 N4 -4.8(4) . . . . ?
C1 S1 C19 C18 178.0(2) . . . . ?
C14 C13 C12 C11 -0.4(2) . . . . ?
C30 C13 C12 C11 176.79(19) . . . . ?
C14 C13 C12 C28 -178.05(19) . . . . ?
C30 C13 C12 C28 -0.8(4) . . . . ?
N3 C11 C12 C13 0.3(2) . . . . ?
C10 C11 C12 C13 -178.1(7) . . . . ?
S3 C11 C12 C13 -177.2(8) . . . . ?
N3 C11 C12 C28 178.08(18) . . . . ?
C10 C11 C12 C28 -0.4(7) . . . . ?
S3 C11 C12 C28 0.5(8) . . . . ?
C63 C62 C61 C60 0.0(3) . . . . ?
C66 C62 C61 C60 -176.21(17) . . . . ?
C65 C60 C61 C62 2.2(3) . . . . ?
B1 C60 C61 C62 173.90(17) . . . . ?
C7 C8 C26 C27 -97.1(2) . . . . ?
C9 C8 C26 C27 79.5(3) . . . . ?
C65 C64 C67 F22A 42.4(11) . . . . ?
C63 C64 C67 F22A -138.9(11) . . . . ?
C65 C64 C67 F24A -94.7(12) . . . . ?
C63 C64 C67 F24A 84.0(12) . . . . ?
C65 C64 C67 F23 112.9(3) . . . . ?
C63 C64 C67 F23 -68.4(3) . . . . ?
C65 C64 C67 F22 -124.0(3) . . . . ?
C63 C64 C67 F22 54.7(3) . . . . ?
C65 C64 C67 F24 -7.0(3) . . . . ?
C63 C64 C67 F24 171.7(2) . . . . ?
C65 C64 C67 F23A 154.8(7) . . . . ?
C63 C64 C67 F23A -26.5(8) . . . . ?
C45 C44 C49 C48 2.1(3) . . . . ?
B1 C44 C49 C48 178.04(17) . . . . ?
C36 C41 C40 C39 0.2(3) . . . . ?
C36 C41 C40 C43 -178.32(18) . . . . ?
N4 C19 C18 C17 -1.7(2) . . . . ?
C0 C19 C18 C17 177.5(6) . . . . ?
S1 C19 C18 C17 176.1(2) . . . . ?
N4 C19 C18 C34 178.8(2) . . . . ?
C0 C19 C18 C34 -2.0(7) . . . . ?
S1 C19 C18 C34 -3.4(3) . . . . ?
C9 C8 C7 C6 -0.1(2) . . . . ?
C26 C8 C7 C6 177.01(19) . . . . ?
C9 C8 C7 C24 -176.49(19) . . . . ?
C26 C8 C7 C24 0.7(3) . . . . ?
N2 C6 C7 C8 0.9(2) . . . . ?
C5 C6 C7 C8 -178.0(6) . . . . ?
S2 C6 C7 C8 -176.9(7) . . . . ?
N2 C6 C7 C24 177.35(18) . . . . ?
C5 C6 C7 C24 -1.6(7) . . . . ?
S2 C6 C7 C24 -0.4(7) . . . . ?
C4 N1 C1 C0 -178.3(6) . . . . ?
Zn1 N1 C1 C0 5.5(6) . . . . ?
C4 N1 C1 C2 0.0(2) . . . . ?
Zn1 N1 C1 C2 -176.26(13) . . . . ?
C4 N1 C1 S1 -178.7(3) . . . . ?
Zn1 N1 C1 S1 5.0(4) . . . . ?
C19 C0 C1 N1 -3.2(13) . . . . ?
C19 C0 C1 C2 178.8(7) . . . . ?
C3 C2 C1 N1 0.0(2) . . . . ?
C20 C2 C1 N1 -179.44(18) . . . . ?
C3 C2 C1 C0 178.2(6) . . . . ?
C20 C2 C1 C0 -1.3(7) . . . . ?
C3 C2 C1 S1 179.0(2) . . . . ?
C20 C2 C1 S1 -0.5(3) . . . . ?
C19 S1 C1 N1 -1.6(4) . . . . ?
C19 S1 C1 C2 179.7(2) . . . . ?
C19 C18 C17 C16 1.3(2) . . . . ?
C34 C18 C17 C16 -179.1(2) . . . . ?
C19 C18 C17 C32 -176.4(2) . . . . ?
C34 C18 C17 C32 3.1(4) . . . . ?
N4 C16 C17 C18 -0.7(2) . . . . ?
C15 C16 C17 C18 179.7(5) . . . . ?
S4 C16 C17 C18 179.6(6) . . . . ?
N4 C16 C17 C32 177.1(2) . . . . ?
C15 C16 C17 C32 -2.4(6) . . . . ?
S4 C16 C17 C32 -2.6(7) . . . . ?
C53 C52 C57 C56 -1.1(3) . . . . ?
B1 C52 C57 C56 167.09(19) . . . . ?
C63 C62 C66 F19 133.1(2) . . . . ?
C61 C62 C66 F19 -50.7(2) . . . . ?
C63 C62 C66 F21 10.9(3) . . . . ?
C61 C62 C66 F21 -172.79(17) . . . . ?
C63 C62 C66 F20 -108.1(2) . . . . ?
C61 C62 C66 F20 68.2(2) . . . . ?
C47 C46 C45 C44 0.6(3) . . . . ?
C50 C46 C45 C44 178.59(18) . . . . ?
C49 C44 C45 C46 -2.2(3) . . . . ?
B1 C44 C45 C46 -177.92(17) . . . . ?
C44 C49 C48 C47 -0.3(3) . . . . ?
C44 C49 C48 C51 178.95(19) . . . . ?
C3 C2 C20 C21 85.5(3) . . . . ?
C1 C2 C20 C21 -95.2(3) . . . . ?
C12 C13 C30 C31 -82.2(3) . . . . ?
C14 C13 C30 C31 94.5(2) . . . . ?
C13 C12 C28 C29 98.1(3) . . . . ?
C11 C12 C28 C29 -79.1(3) . . . . ?
C52 C57 C56 C55 0.3(3) . . . . ?
C52 C57 C56 C59 -179.3(2) . . . . ?
C41 C40 C39 C38 0.2(3) . . . . ?
C43 C40 C39 C38 178.64(18) . . . . ?
C57 C52 C53 C54 0.9(3) . . . . ?
B1 C52 C53 C54 -167.44(19) . . . . ?
C52 C53 C54 C55 0.1(3) . . . . ?
C52 C53 C54 C58 179.2(2) . . . . ?
C40 C39 C38 C37 0.0(3) . . . . ?
C40 C39 C38 C42 -177.75(19) . . . . ?
C36 C37 C38 C39 -0.5(3) . . . . ?
C36 C37 C38 C42 177.23(19) . . . . ?
C47 C46 C50 F8 -142.4(2) . . . . ?
C45 C46 C50 F8 39.6(3) . . . . ?
C47 C46 C50 F9 -20.9(3) . . . . ?
C45 C46 C50 F9 161.06(19) . . . . ?
C47 C46 C50 F7 98.4(2) . . . . ?
C45 C46 C50 F7 -79.6(2) . . . . ?
C63 C64 C65 C60 0.2(3) . . . . ?
C67 C64 C65 C60 178.92(17) . . . . ?
C61 C60 C65 C64 -2.3(3) . . . . ?
B1 C60 C65 C64 -174.09(17) . . . . ?
C8 C7 C24 C25 91.5(3) . . . . ?
C6 C7 C24 C25 -84.1(3) . . . . ?
C68 C69 C70 C68 0.0(4) . . . 2_775 ?
C18 C17 C32 C33 97.8(3) . . . . ?
C16 C17 C32 C33 -79.6(3) . . . . ?
C45 C46 C47 C48 1.3(3) . . . . ?
C50 C46 C47 C48 -176.71(18) . . . . ?
C49 C48 C47 C46 -1.4(3) . . . . ?
C51 C48 C47 C46 179.28(19) . . . . ?
C39 C40 C43 F4 13.5(3) . . . . ?
C41 C40 C43 F4 -168.0(2) . . . . ?
C39 C40 C43 F5 -107.5(2) . . . . ?
C41 C40 C43 F5 71.0(3) . . . . ?
C39 C40 C43 F6 133.7(2) . . . . ?
C41 C40 C43 F6 -47.8(3) . . . . ?
C17 C18 C34 C35 -73.2(3) . . . . ?
C19 C18 C34 C35 106.2(3) . . . . ?
C49 C48 C51 F10A 164.6(14) . . . . ?
C47 C48 C51 F10A -16.1(14) . . . . ?
C49 C48 C51 F12 8.6(5) . . . . ?
C47 C48 C51 F12 -172.1(5) . . . . ?
C49 C48 C51 F12A 35.2(9) . . . . ?
C47 C48 C51 F12A -145.5(9) . . . . ?
C49 C48 C51 F10 -118.6(5) . . . . ?
C47 C48 C51 F10 60.7(5) . . . . ?
C49 C48 C51 F11 126.9(3) . . . . ?
C47 C48 C51 F11 -53.8(4) . . . . ?
C49 C48 C51 F11A -70.8(8) . . . . ?
C47 C48 C51 F11A 108.5(8) . . . . ?
C53 C54 C55 C56 -0.9(3) . . . . ?
C58 C54 C55 C56 180.0(2) . . . . ?
C57 C56 C55 C54 0.7(3) . . . . ?
C59 C56 C55 C54 -179.7(2) . . . . ?
C70 C69 C68 C70 0.0(4) . . . 2_775 ?
C39 C38 C42 F3 107.7(3) . . . . ?
C37 C38 C42 F3 -70.0(3) . . . . ?
C39 C38 C42 F2 -17.2(3) . . . . ?
C37 C38 C42 F2 165.0(2) . . . . ?
C39 C38 C42 F1 -134.3(2) . . . . ?
C37 C38 C42 F1 47.9(3) . . . . ?
C53 C54 C58 F15 7.3(4) . . . . ?
C55 C54 C58 F15 -173.6(3) . . . . ?
C53 C54 C58 F13 -123.0(3) . . . . ?
C55 C54 C58 F13 56.1(4) . . . . ?
C53 C54 C58 F14 123.8(3) . . . . ?
C55 C54 C58 F14 -57.0(4) . . . . ?
C45 C44 B1 C36 97.5(2) . . . . ?
C49 C44 B1 C36 -78.0(2) . . . . ?
C45 C44 B1 C52 -28.0(3) . . . . ?
C49 C44 B1 C52 156.48(17) . . . . ?
C45 C44 B1 C60 -141.16(18) . . . . ?
C49 C44 B1 C60 43.3(2) . . . . ?
C37 C36 B1 C44 -82.4(2) . . . . ?
C41 C36 B1 C44 91.3(2) . . . . ?
C37 C36 B1 C52 43.4(2) . . . . ?
C41 C36 B1 C52 -142.95(17) . . . . ?
C37 C36 B1 C60 156.55(17) . . . . ?
C41 C36 B1 C60 -29.8(2) . . . . ?
C57 C52 B1 C44 151.54(18) . . . . ?
C53 C52 B1 C44 -40.9(2) . . . . ?
C57 C52 B1 C36 30.4(3) . . . . ?
C53 C52 B1 C36 -161.99(17) . . . . ?
C57 C52 B1 C60 -89.1(2) . . . . ?
C53 C52 B1 C60 78.4(2) . . . . ?
C61 C60 B1 C44 29.7(2) . . . . ?
C65 C60 B1 C44 -159.08(16) . . . . ?
C61 C60 B1 C36 147.29(17) . . . . ?
C65 C60 B1 C36 -41.4(2) . . . . ?
C61 C60 B1 C52 -91.69(19) . . . . ?
C65 C60 B1 C52 79.57(19) . . . . ?
C74 C73 C72 C71 -1.0(4) . . . . ?
C76 C71 C72 C73 2.8(4) . . . . ?
C55 C56 C59 F16 1.3(4) . . . . ?
C57 C56 C59 F16 -179.1(3) . . . . ?
C55 C56 C59 F18 -122.2(2) . . . . ?
C57 C56 C59 F18 57.4(3) . . . . ?
C55 C56 C59 F17 122.8(2) . . . . ?
C57 C56 C59 F17 -57.6(3) . . . . ?
C72 C73 C74 C75 -1.4(4) . . . . ?
C73 C74 C75 C76 1.9(5) . . . . ?
C74 C75 C76 C71 0.0(4) . . . . ?
C72 C71 C76 C75 -2.3(4) . . . . ?

_refine_diff_density_max         1.003
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_20201012_OESP_BArF_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2143345'
loop_
_audit_author_name
_audit_author_address
'Asahi Takiguchi'
;Nagoya University
Japan
;
_audit_update_record             
;
2022-04-09 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H45 N4 S+, C32 H12 B F24-, 0.5(C6 H12)'
_chemical_formula_sum            'C70 H63 B F24 N4 S'
_chemical_formula_weight         1459.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   13.4974(6)
_cell_length_b                   14.6725(7)
_cell_length_c                   18.5690(9)
_cell_angle_alpha                107.949(2)
_cell_angle_beta                 99.555(2)
_cell_angle_gamma                99.629(2)
_cell_volume                     3355.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24377
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_full        25.022
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             11420
_reflns_number_gt                9852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0875P)²+7.0298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11420
_refine_ls_number_parameters     968
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.1807
_refine_ls_wR_factor_gt          0.1730
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.136
_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
C6 C 0.9773(2) 0.3434(2) 0.50381(17) 0.0209(6) Uani 1 1 d . . . . .
C7 C 0.9634(2) 0.2602(2) 0.43459(17) 0.0223(6) Uani 1 1 d . . . . .
C8 C 0.8799(2) 0.2624(2) 0.38187(16) 0.0205(6) Uani 1 1 d . . . . .
C9 C 0.8428(2) 0.3469(2) 0.41841(15) 0.0187(6) Uani 1 1 d . . . . .
C11 C 0.7164(2) 0.4602(2) 0.41920(15) 0.0195(6) Uani 1 1 d . . . . .
C12 C 0.6269(2) 0.4822(2) 0.37745(16) 0.0209(6) Uani 1 1 d . . . . .
C13 C 0.6132(2) 0.5668(2) 0.42665(16) 0.0202(6) Uani 1 1 d . . . . .
C14 C 0.6944(2) 0.59358(19) 0.49752(16) 0.0183(6) Uani 1 1 d . . . . .
C16 C 0.7787(2) 0.7029(2) 0.63688(16) 0.0192(6) Uani 1 1 d . . . . .
C17 C 0.7910(2) 0.7853(2) 0.70669(16) 0.0210(6) Uani 1 1 d . . . . .
C18 C 0.8697(2) 0.7799(2) 0.76149(16) 0.0218(6) Uani 1 1 d . . . . .
C19 C 0.9068(2) 0.6950(2) 0.72593(16) 0.0200(6) Uani 1 1 d . . . . .
C20 C 0.9866(9) 0.6609(8) 0.7591(5) 0.025(3) Uani 0.85(3) 1 d . . P A 2
H1 H 1.017499 0.699031 0.812142 0.030 Uiso 0.85(3) 1 calc R U P A 2
C1 C 1.0293(2) 0.58182(19) 0.72934(15) 0.0183(6) Uani 1 1 d . . . . .
C2 C 1.1161(2) 0.5588(2) 0.77319(16) 0.0200(6) Uani 1 1 d . . . . .
C3 C 1.1382(2) 0.4803(2) 0.72237(17) 0.0213(6) Uani 1 1 d . . . . .
C4 C 1.0621(2) 0.45675(19) 0.64969(16) 0.0200(6) Uani 1 1 d . . . . .
N2 N 0.90373(17) 0.39379(17) 0.49212(13) 0.0187(5) Uani 1 1 d . . . . .
H64 H 0.896454 0.447650 0.526298 0.022 Uiso 1 1 calc R U . . .
N3 N 0.75607(17) 0.52775(16) 0.49173(13) 0.0183(5) Uani 1 1 d . . . . .
N4 N 0.85031(17) 0.65125(16) 0.65091(13) 0.0183(5) Uani 1 1 d . . . . .
H65 H 0.858807 0.597905 0.616876 0.022 Uiso 1 1 calc R U . . .
N1 N 0.99719(18) 0.51790(17) 0.65368(13) 0.0201(5) Uani 1 1 d . . . . .
C25 C 1.0250(2) 0.1832(2) 0.4253(2) 0.0309(7) Uani 1 1 d . . . . .
H5 H 1.094128 0.212107 0.461133 0.037 Uiso 1 1 calc R U . . .
H6 H 1.034777 0.161495 0.371416 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9720(3) 0.0943(3) 0.4422(3) 0.0561(12) Uani 1 1 d . . . . .
H7 H 0.965712 0.114946 0.496414 0.084 Uiso 1 1 calc R U . . .
H8 H 1.013214 0.044531 0.433742 0.084 Uiso 1 1 calc R U . . .
H9 H 0.903120 0.066223 0.407439 0.084 Uiso 1 1 calc R U . . .
C27 C 0.8346(2) 0.1911(2) 0.30063(17) 0.0272(7) Uani 1 1 d . . . . .
H10 H 0.886980 0.155188 0.282964 0.033 Uiso 1 1 calc R U . . .
H11 H 0.818894 0.228660 0.265805 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7362(3) 0.1160(2) 0.2925(2) 0.0372(8) Uani 1 1 d . . . . .
H12 H 0.750905 0.078114 0.326549 0.056 Uiso 1 1 calc R U . . .
H13 H 0.712101 0.071263 0.238382 0.056 Uiso 1 1 calc R U . . .
H14 H 0.682592 0.150618 0.307383 0.056 Uiso 1 1 calc R U . . .
C29 C 0.5626(2) 0.4188(2) 0.29801(17) 0.0269(6) Uani 1 1 d . . . . .
H15 H 0.608522 0.393091 0.264298 0.032 Uiso 1 1 calc R U . . .
H16 H 0.525436 0.459395 0.274727 0.032 Uiso 1 1 calc R U . . .
C30 C 0.4842(3) 0.3323(2) 0.30063(19) 0.0338(7) Uani 1 1 d . . . . .
H17 H 0.520876 0.288813 0.319427 0.051 Uiso 1 1 calc R U . . .
H18 H 0.440928 0.295495 0.248287 0.051 Uiso 1 1 calc R U . . .
H19 H 0.440638 0.357316 0.335855 0.051 Uiso 1 1 calc R U . . .
C31 C 0.5300(2) 0.6205(2) 0.41430(17) 0.0241(6) Uani 1 1 d . . . . .
H20 H 0.509345 0.610753 0.358243 0.029 Uiso 1 1 calc R U . . .
H21 H 0.557915 0.691931 0.442865 0.029 Uiso 1 1 calc R U . . .
C32 C 0.4347(2) 0.5853(2) 0.44182(19) 0.0283(7) Uani 1 1 d . . . . .
H22 H 0.407073 0.514544 0.414069 0.042 Uiso 1 1 calc R U . . .
H23 H 0.381949 0.620957 0.431130 0.042 Uiso 1 1 calc R U . . .
H24 H 0.453978 0.598010 0.497870 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7311(2) 0.8637(2) 0.71572(18) 0.0270(6) Uani 1 1 d . . . . .
H25 H 0.719139 0.884388 0.768974 0.032 Uiso 1 1 calc R U . . .
H26 H 0.662851 0.836307 0.678531 0.032 Uiso 1 1 calc R U . . .
C34 C 0.7871(3) 0.9535(2) 0.7014(2) 0.0376(8) Uani 1 1 d . . . . .
H27 H 0.855509 0.979828 0.737110 0.056 Uiso 1 1 calc R U . . .
H28 H 0.747010 1.004145 0.710370 0.056 Uiso 1 1 calc R U . . .
H29 H 0.794844 0.934308 0.647582 0.056 Uiso 1 1 calc R U . . .
C35 C 0.9106(2) 0.8492(2) 0.84382(17) 0.0263(6) Uani 1 1 d . . . . .
H40 H 0.898256 0.914851 0.847090 0.038(14) Uiso 0.695(9) 1 calc R . P B 1
H41 H 0.986114 0.856293 0.858555 0.029(13) Uiso 0.695(9) 1 calc R . P B 1
H41A H 0.860739 0.890141 0.858181 0.01(2) Uiso 0.305(9) 1 calc R . P B 2
H42A H 0.916806 0.810554 0.878961 0.06(5) Uiso 0.305(9) 1 calc R . P B 2
C36 C 0.8608(4) 0.8146(3) 0.9011(2) 0.0296(13) Uani 0.695(9) 1 d . . P B 1
H43 H 0.785506 0.798926 0.882973 0.044 Uiso 0.695(9) 1 calc R U P B 1
H44 H 0.881878 0.866849 0.952264 0.044 Uiso 0.695(9) 1 calc R U P B 1
H45 H 0.882965 0.755676 0.905006 0.044 Uiso 0.695(9) 1 calc R U P B 1
C21 C 1.1684(2) 0.6131(2) 0.85749(16) 0.0245(6) Uani 1 1 d . . . . .
H30 H 1.204995 0.569655 0.877569 0.029 Uiso 1 1 calc R U . . .
H31 H 1.114887 0.627472 0.887160 0.029 Uiso 1 1 calc R U . . .
C22 C 1.2457(3) 0.7099(2) 0.87239(18) 0.0312(7) Uani 1 1 d . . . . .
H32 H 1.297101 0.696949 0.841296 0.047 Uiso 1 1 calc R U . . .
H33 H 1.280433 0.738513 0.927731 0.047 Uiso 1 1 calc R U . . .
H34 H 1.208988 0.756038 0.857673 0.047 Uiso 1 1 calc R U . . .
C23 C 1.2204(2) 0.4266(2) 0.73716(18) 0.0249(6) Uani 1 1 d . . . . .
H35 H 1.279967 0.473759 0.777425 0.030 Uiso 1 1 calc R U . . .
H36 H 1.244415 0.401475 0.688805 0.030 Uiso 1 1 calc R U . . .
C24 C 1.1849(3) 0.3406(2) 0.7637(2) 0.0363(8) Uani 1 1 d . . . . .
H37 H 1.156502 0.363836 0.809560 0.054 Uiso 1 1 calc R U . . .
H38 H 1.243762 0.313027 0.776989 0.054 Uiso 1 1 calc R U . . .
H39 H 1.131500 0.289673 0.721674 0.054 Uiso 1 1 calc R U . . .
B1 B 0.5522(2) 0.1739(2) 0.79428(18) 0.0180(6) Uani 1 1 d . . . . .
C37 C 0.4858(2) 0.22245(19) 0.85658(16) 0.0187(6) Uani 1 1 d . . . . .
C38 C 0.5356(2) 0.2988(2) 0.92673(16) 0.0198(6) Uani 1 1 d . . . . .
H46 H 0.607324 0.326350 0.935660 0.024 Uiso 1 1 calc R U . . .
C39 C 0.4833(2) 0.3355(2) 0.98364(16) 0.0211(6) Uani 1 1 d . . . . .
C40 C 0.3791(2) 0.2957(2) 0.97404(17) 0.0242(6) Uani 1 1 d . . . . .
H47 H 0.343258 0.320671 1.012966 0.029 Uiso 1 1 calc R U . . .
C41 C 0.3290(2) 0.2184(2) 0.90587(17) 0.0236(6) Uani 1 1 d . . . . .
C42 C 0.3815(2) 0.1831(2) 0.84843(16) 0.0205(6) Uani 1 1 d . . . . .
H48 H 0.344984 0.130369 0.802127 0.025 Uiso 1 1 calc R U . . .
C43 C 0.5385(2) 0.4172(2) 1.05736(17) 0.0257(6) Uani 1 1 d . . . . .
F1 F 0.48697(15) 0.48873(13) 1.07626(10) 0.0320(4) Uani 1 1 d . . . . .
F2 F 0.55150(17) 0.38627(14) 1.11891(10) 0.0402(5) Uani 1 1 d . . . . .
F3 F 0.63294(14) 0.46141(14) 1.05551(10) 0.0340(4) Uani 1 1 d . . . . .
C44 C 0.2183(3) 0.1699(2) 0.8953(2) 0.0329(7) Uani 1 1 d . . . . .
F4 F 0.20819(18) 0.0919(2) 0.91714(18) 0.0694(8) Uani 1 1 d . . . . .
F5 F 0.16557(18) 0.2297(2) 0.93246(18) 0.0765(9) Uani 1 1 d . . . . .
F6 F 0.16576(16) 0.1359(2) 0.82093(14) 0.0627(7) Uani 1 1 d . . . . .
C45 C 0.4771(2) 0.1047(2) 0.70969(15) 0.0180(6) Uani 1 1 d . . . . .
C46 C 0.3995(2) 0.1399(2) 0.67396(16) 0.0210(6) Uani 1 1 d . . . . .
H49 H 0.387851 0.201827 0.701782 0.025 Uiso 1 1 calc R U . . .
C47 C 0.3394(2) 0.0881(2) 0.59976(17) 0.0247(6) Uani 1 1 d . . . . .
C48 C 0.3556(2) -0.0013(2) 0.55598(17) 0.0268(6) Uani 1 1 d . . . . .
H50 H 0.314969 -0.036869 0.504786 0.032 Uiso 1 1 calc R U . . .
C49 C 0.4331(2) -0.0371(2) 0.58937(17) 0.0241(6) Uani 1 1 d . . . . .
C50 C 0.4913(2) 0.0139(2) 0.66479(16) 0.0211(6) Uani 1 1 d . . . . .
H51 H 0.542265 -0.013630 0.686573 0.025 Uiso 1 1 calc R U . . .
C51 C 0.2537(2) 0.1275(2) 0.56756(18) 0.0300(7) Uani 1 1 d . . . . .
F7 F 0.27821(17) 0.22431(18) 0.5846(2) 0.0742(9) Uani 1 1 d . . . . .
F8 F 0.17318(17) 0.11740(19) 0.59934(18) 0.0638(7) Uani 1 1 d . . . . .
F9 F 0.2178(3) 0.0860(4) 0.49363(14) 0.146(2) Uani 1 1 d . . . . .
C52 C 0.4516(3) -0.1342(2) 0.54483(18) 0.0345(8) Uani 1 1 d . . . . .
F10 F 0.4056(3) -0.20702(16) 0.56398(15) 0.0815(10) Uani 1 1 d . . . . .
F11 F 0.41948(16) -0.15983(15) 0.46795(10) 0.0409(5) Uani 1 1 d . . . . .
F12 F 0.5529(2) -0.13379(19) 0.55685(13) 0.0655(8) Uani 1 1 d . . . . .
C53 C 0.6321(2) 0.2541(2) 0.77322(15) 0.0189(6) Uani 1 1 d . . . . .
C54 C 0.6973(2) 0.2182(2) 0.72521(17) 0.0226(6) Uani 1 1 d . . . . .
H52 H 0.694905 0.149648 0.708535 0.027 Uiso 1 1 calc R U . . .
C55 C 0.7648(2) 0.2782(2) 0.70110(17) 0.0246(6) Uani 1 1 d . . . . .
C56 C 0.7705(2) 0.3787(2) 0.72420(17) 0.0256(6) Uani 1 1 d . . . . .
H53 H 0.817131 0.420563 0.708355 0.031 Uiso 1 1 calc R U . . .
C57 C 0.7067(2) 0.4164(2) 0.77089(17) 0.0228(6) Uani 1 1 d . . . . .
C58 C 0.6383(2) 0.3554(2) 0.79475(16) 0.0200(6) Uani 1 1 d . . . . .
H54 H 0.594917 0.383384 0.826391 0.024 Uiso 1 1 calc R U . . .
C59 C 0.8325(2) 0.2367(2) 0.6501(2) 0.0327(7) Uani 1 1 d . . . . .
F15 F 0.93267(15) 0.27326(17) 0.68421(14) 0.0521(6) Uani 1 1 d . . . . .
F14 F 0.81591(16) 0.13860(14) 0.62702(13) 0.0435(5) Uani 1 1 d . . . . .
C60 C 0.7166(2) 0.5251(2) 0.79736(19) 0.0305(7) Uani 1 1 d . . . . .
F18 F 0.6451(2) 0.55451(15) 0.83379(16) 0.0645(8) Uani 1 1 d . . . . .
F17 F 0.8094(2) 0.57468(16) 0.84255(16) 0.0667(8) Uani 1 1 d . . . . .
F16 F 0.70857(19) 0.55967(15) 0.73810(13) 0.0485(5) Uani 1 1 d . . . . .
C61 C 0.6147(2) 0.1116(2) 0.83810(15) 0.0200(6) Uani 1 1 d . . . . .
C62 C 0.7197(2) 0.1410(2) 0.87302(16) 0.0250(6) Uani 1 1 d . . . . .
H55 H 0.760365 0.195912 0.866318 0.030 Uiso 1 1 calc R U . . .
C63 C 0.7673(3) 0.0921(2) 0.91778(17) 0.0326(8) Uani 1 1 d . . . . .
C64 C 0.7108(3) 0.0129(3) 0.92953(18) 0.0377(8) Uani 1 1 d . . . . .
H56 H 0.742996 -0.019563 0.960510 0.045 Uiso 1 1 calc R U . . .
C65 C 0.6062(3) -0.0184(2) 0.89534(19) 0.0357(8) Uani 1 1 d . . . . .
C66 C 0.5593(3) 0.0299(2) 0.85021(17) 0.0256(6) Uani 1 1 d . . . . .
H57 H 0.487456 0.006726 0.826915 0.031 Uiso 1 1 calc R U . . .
C67 C 0.8799(3) 0.1280(3) 0.9535(2) 0.0478(11) Uani 1 1 d . . . . .
F19 F 0.93419(19) 0.1372(3) 0.90307(17) 0.1048(14) Uani 1 1 d . . . . .
F20 F 0.90492(18) 0.21384(16) 1.01091(14) 0.0606(7) Uani 1 1 d . . . . .
F21 F 0.9194(3) 0.0662(2) 0.9830(2) 0.1107(15) Uani 1 1 d . . . . .
C68 C 0.5479(4) -0.1035(3) 0.9090(3) 0.0551(11) Uani 1 1 d . . . . .
F23 F 0.5924(2) -0.18112(17) 0.89395(16) 0.0670(7) Uani 1 1 d . . . . .
F22 F 0.5462(4) -0.0863(2) 0.9836(2) 0.1097(14) Uani 1 1 d . . . . .
F24 F 0.4564(3) -0.1371(3) 0.8661(3) 0.1175(12) Uani 1 1 d . U . . .
C69 C 0.8965(3) 0.4398(3) 0.9590(2) 0.0540(11) Uani 1 1 d . . . . .
H58 H 0.832655 0.425360 0.918374 0.065 Uiso 1 1 calc R U . . .
H59 H 0.887038 0.391457 0.985968 0.065 Uiso 1 1 calc R U . . .
C70 C 0.9127(4) 0.5424(3) 1.0169(3) 0.0583(11) Uani 1 1 d . . . . .
H60 H 0.853673 0.545684 1.042102 0.070 Uiso 1 1 calc R U . . .
H61 H 0.914566 0.590034 0.988899 0.070 Uiso 1 1 calc R U . . .
C71 C 1.0129(4) 0.5719(3) 1.0794(3) 0.0571(11) Uani 1 1 d . . . . .
H62 H 1.023538 0.641238 1.113568 0.069 Uiso 1 1 calc R U . . .
H63 H 1.008288 0.529772 1.111940 0.069 Uiso 1 1 calc R U . . .
C36A C 1.0124(8) 0.9143(8) 0.8550(6) 0.031(3) Uani 0.305(9) 1 d . . P B 2
H43A H 1.063599 0.874489 0.845812 0.047 Uiso 0.305(9) 1 calc R U P B 2
H44A H 1.033543 0.961530 0.908392 0.047 Uiso 0.305(9) 1 calc R U P B 2
H45A H 1.007555 0.949985 0.818299 0.047 Uiso 0.305(9) 1 calc R U P B 2
S1 S 1.0735(4) 0.3555(3) 0.5775(2) 0.0139(9) Uani 0.452(10) 1 d . . P C 1
F13 F 0.81946(18) 0.25822(18) 0.58409(13) 0.0522(6) Uani 1 1 d . . . . .
S2 S 0.7434(7) 0.3627(7) 0.3656(6) 0.0192(19) Uani 0.247(10) 1 d . . P D 1
C10 C 0.7607(10) 0.3796(9) 0.3893(6) 0.025(3) Uani 0.69(3) 1 d . . P D 2
H2 H 0.725877 0.339164 0.337539 0.030 Uiso 0.69(3) 1 calc R U P D 2
C15 C 0.7089(7) 0.6748(7) 0.5656(5) 0.0190(19) Uani 0.82(3) 1 d . . P E 1
H3 H 0.663715 0.717343 0.562491 0.023 Uiso 0.82(3) 1 calc R U P E 1
S3 S 0.6872(9) 0.6947(8) 0.5631(5) 0.013(2) Uani 0.177(10) 1 d . . P E 2
C5 C 1.0521(10) 0.3759(10) 0.5781(7) 0.020(3) Uani 0.63(3) 1 d . . P C 2
H4 H 1.102377 0.337964 0.580095 0.024 Uiso 0.63(3) 1 calc R U P C 2
S4 S 0.9937(14) 0.6756(14) 0.7831(13) 0.020(4) Uani 0.125(11) 1 d . . P 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
C6 N2 1.361(4) . ?
C6 C7 1.434(4) . ?
C6 C5 1.457(13) . ?
C6 S1 1.665(5) . ?
C7 C8 1.377(4) . ?
C7 C25 1.496(4) . ?
C8 C9 1.432(4) . ?
C8 C27 1.500(4) . ?
C9 N2 1.371(4) . ?
C9 C10 1.375(13) . ?
C9 S2 1.618(9) . ?
C11 N3 1.358(4) . ?
C11 C10 1.415(13) . ?
C11 C12 1.463(4) . ?
C11 S2 1.608(9) . ?
C12 C13 1.357(4) . ?
C12 C29 1.501(4) . ?
C13 C14 1.465(4) . ?
C13 C31 1.503(4) . ?
C14 N3 1.368(4) . ?
C14 C15 1.403(9) . ?
C14 S3 1.634(11) . ?
C16 N4 1.364(4) . ?
C16 C15 1.389(10) . ?
C16 C17 1.437(4) . ?
C16 S3 1.644(11) . ?
C17 C18 1.374(4) . ?
C17 C33 1.499(4) . ?
C18 C19 1.431(4) . ?
C18 C35 1.500(4) . ?
C19 N4 1.366(4) . ?
C19 C20 1.392(11) . ?
C19 S4 1.571(18) . ?
C20 C1 1.385(11) . ?
C20 H1 0.9500 . ?
C1 N1 1.375(4) . ?
C1 C2 1.461(4) . ?
C1 S4 1.629(19) . ?
C2 C3 1.359(4) . ?
C2 C21 1.503(4) . ?
C3 C4 1.459(4) . ?
C3 C23 1.500(4) . ?
C4 N1 1.350(4) . ?
C4 C5 1.451(13) . ?
C4 S1 1.716(5) . ?
N2 H64 0.8800 . ?
N4 H65 0.8800 . ?
C25 C26 1.527(4) . ?
C25 H5 0.9900 . ?
C25 H6 0.9900 . ?
C26 H7 0.9800 . ?
C26 H8 0.9800 . ?
C26 H9 0.9800 . ?
C27 C28 1.530(4) . ?
C27 H10 0.9900 . ?
C27 H11 0.9900 . ?
C28 H12 0.9800 . ?
C28 H13 0.9800 . ?
C28 H14 0.9800 . ?
C29 C30 1.528(4) . ?
C29 H15 0.9900 . ?
C29 H16 0.9900 . ?
C30 H17 0.9800 . ?
C30 H18 0.9800 . ?
C30 H19 0.9800 . ?
C31 C32 1.530(4) . ?
C31 H20 0.9900 . ?
C31 H21 0.9900 . ?
C32 H22 0.9800 . ?
C32 H23 0.9800 . ?
C32 H24 0.9800 . ?
C33 C34 1.526(4) . ?
C33 H25 0.9900 . ?
C33 H26 0.9900 . ?
C34 H27 0.9800 . ?
C34 H28 0.9800 . ?
C34 H29 0.9800 . ?
C35 C36A 1.480(11) . ?
C35 C36 1.514(5) . ?
C35 H40 0.9900 . ?
C35 H41 0.9900 . ?
C35 H41A 0.9900 . ?
C35 H42A 0.9900 . ?
C36 H43 0.9800 . ?
C36 H44 0.9800 . ?
C36 H45 0.9800 . ?
C21 C22 1.533(4) . ?
C21 H30 0.9900 . ?
C21 H31 0.9900 . ?
C22 H32 0.9800 . ?
C22 H33 0.9800 . ?
C22 H34 0.9800 . ?
C23 C24 1.524(4) . ?
C23 H35 0.9900 . ?
C23 H36 0.9900 . ?
C24 H37 0.9800 . ?
C24 H38 0.9800 . ?
C24 H39 0.9800 . ?
B1 C45 1.634(4) . ?
B1 C37 1.643(4) . ?
B1 C53 1.643(4) . ?
B1 C61 1.643(4) . ?
C37 C42 1.393(4) . ?
C37 C38 1.401(4) . ?
C38 C39 1.389(4) . ?
C38 H46 0.9500 . ?
C39 C40 1.389(4) . ?
C39 C43 1.489(4) . ?
C40 C41 1.386(4) . ?
C40 H47 0.9500 . ?
C41 C42 1.394(4) . ?
C41 C44 1.497(4) . ?
C42 H48 0.9500 . ?
C43 F3 1.341(4) . ?
C43 F1 1.344(3) . ?
C43 F2 1.350(3) . ?
C44 F4 1.320(4) . ?
C44 F5 1.323(4) . ?
C44 F6 1.339(4) . ?
C45 C50 1.400(4) . ?
C45 C46 1.401(4) . ?
C46 C47 1.383(4) . ?
C46 H49 0.9500 . ?
C47 C48 1.388(4) . ?
C47 C51 1.496(4) . ?
C48 C49 1.386(4) . ?
C48 H50 0.9500 . ?
C49 C50 1.389(4) . ?
C49 C52 1.495(4) . ?
C50 H51 0.9500 . ?
C51 F9 1.287(4) . ?
C51 F7 1.326(4) . ?
C51 F8 1.329(4) . ?
C52 F10 1.319(4) . ?
C52 F11 1.333(4) . ?
C52 F12 1.348(4) . ?
C53 C58 1.398(4) . ?
C53 C54 1.405(4) . ?
C54 C55 1.384(4) . ?
C54 H52 0.9500 . ?
C55 C56 1.388(4) . ?
C55 C59 1.490(4) . ?
C56 C57 1.383(4) . ?
C56 H53 0.9500 . ?
C57 C58 1.398(4) . ?
C57 C60 1.493(4) . ?
C58 H54 0.9500 . ?
C59 F15 1.335(4) . ?
C59 F14 1.336(4) . ?
C59 F13 1.349(4) . ?
C60 F18 1.323(4) . ?
C60 F17 1.331(4) . ?
C60 F16 1.343(4) . ?
C61 C62 1.390(4) . ?
C61 C66 1.403(4) . ?
C62 C63 1.401(4) . ?
C62 H55 0.9500 . ?
C63 C64 1.377(5) . ?
C63 C67 1.486(5) . ?
C64 C65 1.383(5) . ?
C64 H56 0.9500 . ?
C65 C66 1.395(4) . ?
C65 C68 1.475(5) . ?
C66 H57 0.9500 . ?
C67 F19 1.305(6) . ?
C67 F20 1.323(4) . ?
C67 F21 1.334(4) . ?
C68 F24 1.277(6) . ?
C68 F22 1.333(5) . ?
C68 F23 1.351(5) . ?
C69 C70 1.512(6) . ?
C69 C71 1.523(7) 2_767 ?
C69 H58 0.9900 . ?
C69 H59 0.9900 . ?
C70 C71 1.529(6) . ?
C70 H60 0.9900 . ?
C70 H61 0.9900 . ?
C71 H62 0.9900 . ?
C71 H63 0.9900 . ?
C36A H43A 0.9800 . ?
C36A H44A 0.9800 . ?
C36A H45A 0.9800 . ?
C10 H2 0.9500 . ?
C15 H3 0.9500 . ?
C5 H4 0.9500 . ?

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
N2 C6 C7 108.7(2) . . ?
N2 C6 C5 120.8(6) . . ?
C7 C6 C5 130.5(6) . . ?
N2 C6 S1 135.4(3) . . ?
C7 C6 S1 115.9(3) . . ?
C8 C7 C6 106.9(3) . . ?
C8 C7 C25 127.7(3) . . ?
C6 C7 C25 125.3(3) . . ?
C7 C8 C9 107.4(2) . . ?
C7 C8 C27 127.4(3) . . ?
C9 C8 C27 125.1(3) . . ?
N2 C9 C10 122.8(5) . . ?
N2 C9 C8 108.1(2) . . ?
C10 C9 C8 129.0(5) . . ?
N2 C9 S2 136.7(4) . . ?
C8 C9 S2 115.2(4) . . ?
N3 C11 C10 122.0(5) . . ?
N3 C11 C12 112.4(2) . . ?
C10 C11 C12 125.6(5) . . ?
N3 C11 S2 136.8(4) . . ?
C12 C11 S2 110.8(4) . . ?
C13 C12 C11 105.8(2) . . ?
C13 C12 C29 128.9(3) . . ?
C11 C12 C29 125.3(3) . . ?
C12 C13 C14 105.6(2) . . ?
C12 C13 C31 128.2(3) . . ?
C14 C13 C31 126.1(3) . . ?
N3 C14 C15 121.9(5) . . ?
N3 C14 C13 112.1(2) . . ?
C15 C14 C13 125.9(5) . . ?
N3 C14 S3 136.7(4) . . ?
C13 C14 S3 111.2(4) . . ?
N4 C16 C15 122.5(5) . . ?
N4 C16 C17 107.9(2) . . ?
C15 C16 C17 129.6(5) . . ?
N4 C16 S3 136.8(4) . . ?
C17 C16 S3 115.4(4) . . ?
C18 C17 C16 107.2(2) . . ?
C18 C17 C33 127.2(3) . . ?
C16 C17 C33 125.6(3) . . ?
C17 C18 C19 107.5(2) . . ?
C17 C18 C35 127.1(3) . . ?
C19 C18 C35 125.4(3) . . ?
N4 C19 C20 124.3(4) . . ?
N4 C19 C18 107.8(2) . . ?
C20 C19 C18 127.8(4) . . ?
N4 C19 S4 138.5(8) . . ?
C18 C19 S4 113.5(8) . . ?
C1 C20 C19 132.1(7) . . ?
C1 C20 H1 114.0 . . ?
C19 C20 H1 114.0 . . ?
N1 C1 C20 123.6(5) . . ?
N1 C1 C2 112.0(2) . . ?
C20 C1 C2 124.3(5) . . ?
N1 C1 S4 136.2(7) . . ?
C2 C1 S4 111.7(7) . . ?
C3 C2 C1 106.0(2) . . ?
C3 C2 C21 128.4(3) . . ?
C1 C2 C21 125.6(3) . . ?
C2 C3 C4 104.9(2) . . ?
C2 C3 C23 128.2(3) . . ?
C4 C3 C23 126.8(3) . . ?
N1 C4 C5 120.5(6) . . ?
N1 C4 C3 113.7(2) . . ?
C5 C4 C3 125.8(6) . . ?
N1 C4 S1 133.7(3) . . ?
C3 C4 S1 112.6(3) . . ?
C6 N2 C9 108.9(2) . . ?
C6 N2 H64 125.6 . . ?
C9 N2 H64 125.6 . . ?
C11 N3 C14 104.1(2) . . ?
C16 N4 C19 109.6(2) . . ?
C16 N4 H65 125.2 . . ?
C19 N4 H65 125.2 . . ?
C4 N1 C1 103.3(2) . . ?
C7 C25 C26 111.7(3) . . ?
C7 C25 H5 109.3 . . ?
C26 C25 H5 109.3 . . ?
C7 C25 H6 109.3 . . ?
C26 C25 H6 109.3 . . ?
H5 C25 H6 107.9 . . ?
C25 C26 H7 109.5 . . ?
C25 C26 H8 109.5 . . ?
H7 C26 H8 109.5 . . ?
C25 C26 H9 109.5 . . ?
H7 C26 H9 109.5 . . ?
H8 C26 H9 109.5 . . ?
C8 C27 C28 114.1(3) . . ?
C8 C27 H10 108.7 . . ?
C28 C27 H10 108.7 . . ?
C8 C27 H11 108.7 . . ?
C28 C27 H11 108.7 . . ?
H10 C27 H11 107.6 . . ?
C27 C28 H12 109.5 . . ?
C27 C28 H13 109.5 . . ?
H12 C28 H13 109.5 . . ?
C27 C28 H14 109.5 . . ?
H12 C28 H14 109.5 . . ?
H13 C28 H14 109.5 . . ?
C12 C29 C30 112.1(2) . . ?
C12 C29 H15 109.2 . . ?
C30 C29 H15 109.2 . . ?
C12 C29 H16 109.2 . . ?
C30 C29 H16 109.2 . . ?
H15 C29 H16 107.9 . . ?
C29 C30 H17 109.5 . . ?
C29 C30 H18 109.5 . . ?
H17 C30 H18 109.5 . . ?
C29 C30 H19 109.5 . . ?
H17 C30 H19 109.5 . . ?
H18 C30 H19 109.5 . . ?
C13 C31 C32 112.5(2) . . ?
C13 C31 H20 109.1 . . ?
C32 C31 H20 109.1 . . ?
C13 C31 H21 109.1 . . ?
C32 C31 H21 109.1 . . ?
H20 C31 H21 107.8 . . ?
C31 C32 H22 109.5 . . ?
C31 C32 H23 109.5 . . ?
H22 C32 H23 109.5 . . ?
C31 C32 H24 109.5 . . ?
H22 C32 H24 109.5 . . ?
H23 C32 H24 109.5 . . ?
C17 C33 C34 112.1(3) . . ?
C17 C33 H25 109.2 . . ?
C34 C33 H25 109.2 . . ?
C17 C33 H26 109.2 . . ?
C34 C33 H26 109.2 . . ?
H25 C33 H26 107.9 . . ?
C33 C34 H27 109.5 . . ?
C33 C34 H28 109.5 . . ?
H27 C34 H28 109.5 . . ?
C33 C34 H29 109.5 . . ?
H27 C34 H29 109.5 . . ?
H28 C34 H29 109.5 . . ?
C36A C35 C18 112.3(5) . . ?
C18 C35 C36 112.8(3) . . ?
C18 C35 H40 109.0 . . ?
C36 C35 H40 109.0 . . ?
C18 C35 H41 109.0 . . ?
C36 C35 H41 109.0 . . ?
H40 C35 H41 107.8 . . ?
C36A C35 H41A 109.1 . . ?
C18 C35 H41A 109.1 . . ?
C36A C35 H42A 109.1 . . ?
C18 C35 H42A 109.1 . . ?
H41A C35 H42A 107.9 . . ?
C35 C36 H43 109.5 . . ?
C35 C36 H44 109.5 . . ?
H43 C36 H44 109.5 . . ?
C35 C36 H45 109.5 . . ?
H43 C36 H45 109.5 . . ?
H44 C36 H45 109.5 . . ?
C2 C21 C22 114.0(2) . . ?
C2 C21 H30 108.8 . . ?
C22 C21 H30 108.8 . . ?
C2 C21 H31 108.8 . . ?
C22 C21 H31 108.8 . . ?
H30 C21 H31 107.6 . . ?
C21 C22 H32 109.5 . . ?
C21 C22 H33 109.5 . . ?
H32 C22 H33 109.5 . . ?
C21 C22 H34 109.5 . . ?
H32 C22 H34 109.5 . . ?
H33 C22 H34 109.5 . . ?
C3 C23 C24 113.9(2) . . ?
C3 C23 H35 108.8 . . ?
C24 C23 H35 108.8 . . ?
C3 C23 H36 108.8 . . ?
C24 C23 H36 108.8 . . ?
H35 C23 H36 107.7 . . ?
C23 C24 H37 109.5 . . ?
C23 C24 H38 109.5 . . ?
H37 C24 H38 109.5 . . ?
C23 C24 H39 109.5 . . ?
H37 C24 H39 109.5 . . ?
H38 C24 H39 109.5 . . ?
C45 B1 C37 111.8(2) . . ?
C45 B1 C53 103.5(2) . . ?
C37 B1 C53 114.8(2) . . ?
C45 B1 C61 113.0(2) . . ?
C37 B1 C61 102.8(2) . . ?
C53 B1 C61 111.3(2) . . ?
C42 C37 C38 116.0(3) . . ?
C42 C37 B1 122.9(2) . . ?
C38 C37 B1 120.6(2) . . ?
C39 C38 C37 122.0(3) . . ?
C39 C38 H46 119.0 . . ?
C37 C38 H46 119.0 . . ?
C38 C39 C40 121.0(3) . . ?
C38 C39 C43 120.6(3) . . ?
C40 C39 C43 118.4(3) . . ?
C41 C40 C39 117.9(3) . . ?
C41 C40 H47 121.1 . . ?
C39 C40 H47 121.1 . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 C44 119.4(3) . . ?
C42 C41 C44 119.7(3) . . ?
C37 C42 C41 122.3(3) . . ?
C37 C42 H48 118.9 . . ?
C41 C42 H48 118.9 . . ?
F3 C43 F1 106.2(2) . . ?
F3 C43 F2 106.3(2) . . ?
F1 C43 F2 105.3(2) . . ?
F3 C43 C39 113.6(2) . . ?
F1 C43 C39 112.6(2) . . ?
F2 C43 C39 112.2(2) . . ?
F4 C44 F5 108.3(3) . . ?
F4 C44 F6 104.7(3) . . ?
F5 C44 F6 104.5(3) . . ?
F4 C44 C41 112.4(3) . . ?
F5 C44 C41 113.5(3) . . ?
F6 C44 C41 112.8(3) . . ?
C50 C45 C46 115.6(2) . . ?
C50 C45 B1 124.0(2) . . ?
C46 C45 B1 120.1(2) . . ?
C47 C46 C45 122.5(3) . . ?
C47 C46 H49 118.7 . . ?
C45 C46 H49 118.7 . . ?
C46 C47 C48 120.8(3) . . ?
C46 C47 C51 119.3(3) . . ?
C48 C47 C51 119.8(3) . . ?
C49 C48 C47 117.9(3) . . ?
C49 C48 H50 121.1 . . ?
C47 C48 H50 121.1 . . ?
C48 C49 C50 121.1(3) . . ?
C48 C49 C52 119.5(3) . . ?
C50 C49 C52 119.3(3) . . ?
C49 C50 C45 122.0(3) . . ?
C49 C50 H51 119.0 . . ?
C45 C50 H51 119.0 . . ?
F9 C51 F7 108.8(3) . . ?
F9 C51 F8 105.9(3) . . ?
F7 C51 F8 101.0(3) . . ?
F9 C51 C47 113.9(3) . . ?
F7 C51 C47 113.6(3) . . ?
F8 C51 C47 112.7(3) . . ?
F10 C52 F11 106.6(3) . . ?
F10 C52 F12 106.8(3) . . ?
F11 C52 F12 104.8(3) . . ?
F10 C52 C49 112.5(3) . . ?
F11 C52 C49 113.6(3) . . ?
F12 C52 C49 111.9(3) . . ?
C58 C53 C54 115.7(2) . . ?
C58 C53 B1 126.5(2) . . ?
C54 C53 B1 117.8(2) . . ?
C55 C54 C53 122.9(3) . . ?
C55 C54 H52 118.5 . . ?
C53 C54 H52 118.5 . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 C59 121.0(3) . . ?
C56 C55 C59 118.7(3) . . ?
C57 C56 C55 118.3(3) . . ?
C57 C56 H53 120.9 . . ?
C55 C56 H53 120.9 . . ?
C56 C57 C58 121.2(3) . . ?
C56 C57 C60 117.4(3) . . ?
C58 C57 C60 121.3(3) . . ?
C53 C58 C57 121.6(3) . . ?
C53 C58 H54 119.2 . . ?
C57 C58 H54 119.2 . . ?
F15 C59 F14 107.3(3) . . ?
F15 C59 F13 105.0(3) . . ?
F14 C59 F13 105.5(3) . . ?
F15 C59 C55 112.4(3) . . ?
F14 C59 C55 113.8(3) . . ?
F13 C59 C55 112.3(3) . . ?
F18 C60 F17 108.9(3) . . ?
F18 C60 F16 104.8(3) . . ?
F17 C60 F16 103.7(3) . . ?
F18 C60 C57 114.1(3) . . ?
F17 C60 C57 112.1(3) . . ?
F16 C60 C57 112.6(3) . . ?
C62 C61 C66 116.0(3) . . ?
C62 C61 B1 124.0(3) . . ?
C66 C61 B1 119.5(3) . . ?
C61 C62 C63 122.0(3) . . ?
C61 C62 H55 119.0 . . ?
C63 C62 H55 119.0 . . ?
C64 C63 C62 120.8(3) . . ?
C64 C63 C67 120.3(3) . . ?
C62 C63 C67 118.9(3) . . ?
C63 C64 C65 118.7(3) . . ?
C63 C64 H56 120.7 . . ?
C65 C64 H56 120.7 . . ?
C64 C65 C66 120.4(3) . . ?
C64 C65 C68 117.4(3) . . ?
C66 C65 C68 122.2(4) . . ?
C65 C66 C61 122.1(3) . . ?
C65 C66 H57 118.9 . . ?
C61 C66 H57 118.9 . . ?
F19 C67 F20 106.8(4) . . ?
F19 C67 F21 103.8(4) . . ?
F20 C67 F21 105.7(3) . . ?
F19 C67 C63 112.6(3) . . ?
F20 C67 C63 113.9(3) . . ?
F21 C67 C63 113.2(4) . . ?
F24 C68 F22 110.5(5) . . ?
F24 C68 F23 104.8(4) . . ?
F22 C68 F23 101.2(3) . . ?
F24 C68 C65 113.3(3) . . ?
F22 C68 C65 113.3(4) . . ?
F23 C68 C65 112.8(4) . . ?
C70 C69 C71 112.0(4) . 2_767 ?
C70 C69 H58 109.2 . . ?
C71 C69 H58 109.2 2_767 . ?
C70 C69 H59 109.2 . . ?
C71 C69 H59 109.2 2_767 . ?
H58 C69 H59 107.9 . . ?
C69 C70 C71 112.2(4) . . ?
C69 C70 H60 109.2 . . ?
C71 C70 H60 109.2 . . ?
C69 C70 H61 109.2 . . ?
C71 C70 H61 109.2 . . ?
H60 C70 H61 107.9 . . ?
C69 C71 C70 109.6(4) 2_767 . ?
C69 C71 H62 109.7 2_767 . ?
C70 C71 H62 109.7 . . ?
C69 C71 H63 109.7 2_767 . ?
C70 C71 H63 109.7 . . ?
H62 C71 H63 108.2 . . ?
C35 C36A H43A 109.5 . . ?
C35 C36A H44A 109.5 . . ?
H43A C36A H44A 109.5 . . ?
C35 C36A H45A 109.5 . . ?
H43A C36A H45A 109.5 . . ?
H44A C36A H45A 109.5 . . ?
C6 S1 C4 102.7(3) . . ?
C11 S2 C9 105.7(6) . . ?
C9 C10 C11 134.3(9) . . ?
C9 C10 H2 112.8 . . ?
C11 C10 H2 112.8 . . ?
C16 C15 C14 130.3(8) . . ?
C16 C15 H3 114.9 . . ?
C14 C15 H3 114.9 . . ?
C14 S3 C16 101.2(7) . . ?
C4 C5 C6 130.4(10) . . ?
C4 C5 H4 114.8 . . ?
C6 C5 H4 114.8 . . ?
C19 S4 C1 104.9(13) . . ?

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
N2 C6 C7 C8 -0.1(3) . . . . ?
C5 C6 C7 C8 178.5(7) . . . . ?
S1 C6 C7 C8 178.8(3) . . . . ?
N2 C6 C7 C25 -176.5(3) . . . . ?
C5 C6 C7 C25 2.1(8) . . . . ?
S1 C6 C7 C25 2.4(4) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C25 C7 C8 C9 176.5(3) . . . . ?
C6 C7 C8 C27 179.8(3) . . . . ?
C25 C7 C8 C27 -3.9(5) . . . . ?
C7 C8 C9 N2 -0.2(3) . . . . ?
C27 C8 C9 N2 -179.9(2) . . . . ?
C7 C8 C9 C10 -179.5(7) . . . . ?
C27 C8 C9 C10 0.9(8) . . . . ?
C7 C8 C9 S2 -179.7(4) . . . . ?
C27 C8 C9 S2 0.6(5) . . . . ?
N3 C11 C12 C13 0.7(3) . . . . ?
C10 C11 C12 C13 -178.2(7) . . . . ?
S2 C11 C12 C13 -178.1(4) . . . . ?
N3 C11 C12 C29 -176.5(2) . . . . ?
C10 C11 C12 C29 4.6(8) . . . . ?
S2 C11 C12 C29 4.7(5) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C29 C12 C13 C14 176.5(3) . . . . ?
C11 C12 C13 C31 -177.7(3) . . . . ?
C29 C12 C13 C31 -0.7(5) . . . . ?
C12 C13 C14 N3 0.3(3) . . . . ?
C31 C13 C14 N3 177.5(2) . . . . ?
C12 C13 C14 C15 -178.1(5) . . . . ?
C31 C13 C14 C15 -0.8(6) . . . . ?
C12 C13 C14 S3 -179.6(4) . . . . ?
C31 C13 C14 S3 -2.3(5) . . . . ?
N4 C16 C17 C18 -0.7(3) . . . . ?
C15 C16 C17 C18 179.0(5) . . . . ?
S3 C16 C17 C18 179.7(5) . . . . ?
N4 C16 C17 C33 177.1(3) . . . . ?
C15 C16 C17 C33 -3.2(7) . . . . ?
S3 C16 C17 C33 -2.4(6) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C33 C17 C18 C19 -177.4(3) . . . . ?
C16 C17 C18 C35 -179.5(3) . . . . ?
C33 C17 C18 C35 2.7(5) . . . . ?
C17 C18 C19 N4 0.1(3) . . . . ?
C35 C18 C19 N4 180.0(3) . . . . ?
C17 C18 C19 C20 179.4(7) . . . . ?
C35 C18 C19 C20 -0.7(8) . . . . ?
C17 C18 C19 S4 -176.9(8) . . . . ?
C35 C18 C19 S4 3.0(9) . . . . ?
N4 C19 C20 C1 0.9(15) . . . . ?
C18 C19 C20 C1 -178.3(8) . . . . ?
C19 C20 C1 N1 0.9(15) . . . . ?
C19 C20 C1 C2 178.2(8) . . . . ?
N1 C1 C2 C3 1.1(3) . . . . ?
C20 C1 C2 C3 -176.4(6) . . . . ?
S4 C1 C2 C3 -179.9(8) . . . . ?
N1 C1 C2 C21 -178.9(2) . . . . ?
C20 C1 C2 C21 3.5(7) . . . . ?
S4 C1 C2 C21 0.0(8) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C21 C2 C3 C4 178.7(3) . . . . ?
C1 C2 C3 C23 -179.7(3) . . . . ?
C21 C2 C3 C23 0.4(5) . . . . ?
C2 C3 C4 N1 1.3(3) . . . . ?
C23 C3 C4 N1 179.7(3) . . . . ?
C2 C3 C4 C5 -178.0(6) . . . . ?
C23 C3 C4 C5 0.4(7) . . . . ?
C2 C3 C4 S1 -177.8(3) . . . . ?
C23 C3 C4 S1 0.6(4) . . . . ?
C7 C6 N2 C9 0.0(3) . . . . ?
C5 C6 N2 C9 -178.8(6) . . . . ?
S1 C6 N2 C9 -178.7(3) . . . . ?
C10 C9 N2 C6 179.5(7) . . . . ?
C8 C9 N2 C6 0.2(3) . . . . ?
S2 C9 N2 C6 179.5(5) . . . . ?
C10 C11 N3 C14 178.4(6) . . . . ?
C12 C11 N3 C14 -0.5(3) . . . . ?
S2 C11 N3 C14 177.8(5) . . . . ?
C15 C14 N3 C11 178.5(5) . . . . ?
C13 C14 N3 C11 0.1(3) . . . . ?
S3 C14 N3 C11 179.9(6) . . . . ?
C15 C16 N4 C19 -179.0(5) . . . . ?
C17 C16 N4 C19 0.8(3) . . . . ?
S3 C16 N4 C19 -179.8(6) . . . . ?
C20 C19 N4 C16 -179.9(6) . . . . ?
C18 C19 N4 C16 -0.6(3) . . . . ?
S4 C19 N4 C16 175.3(11) . . . . ?
C5 C4 N1 C1 178.8(6) . . . . ?
C3 C4 N1 C1 -0.5(3) . . . . ?
S1 C4 N1 C1 178.3(3) . . . . ?
C20 C1 N1 C4 177.2(6) . . . . ?
C2 C1 N1 C4 -0.3(3) . . . . ?
S4 C1 N1 C4 -178.9(10) . . . . ?
C8 C7 C25 C26 -81.3(4) . . . . ?
C6 C7 C25 C26 94.4(4) . . . . ?
C7 C8 C27 C28 101.7(4) . . . . ?
C9 C8 C27 C28 -78.7(4) . . . . ?
C13 C12 C29 C30 -96.3(4) . . . . ?
C11 C12 C29 C30 80.2(4) . . . . ?
C12 C13 C31 C32 89.4(4) . . . . ?
C14 C13 C31 C32 -87.3(3) . . . . ?
C18 C17 C33 C34 83.2(4) . . . . ?
C16 C17 C33 C34 -94.2(3) . . . . ?
C17 C18 C35 C36A -106.1(6) . . . . ?
C19 C18 C35 C36A 74.0(6) . . . . ?
C17 C18 C35 C36 94.3(4) . . . . ?
C19 C18 C35 C36 -85.6(4) . . . . ?
C3 C2 C21 C22 100.4(3) . . . . ?
C1 C2 C21 C22 -79.5(4) . . . . ?
C2 C3 C23 C24 90.2(4) . . . . ?
C4 C3 C23 C24 -87.8(4) . . . . ?
C45 B1 C37 C42 21.3(4) . . . . ?
C53 B1 C37 C42 138.9(3) . . . . ?
C61 B1 C37 C42 -100.1(3) . . . . ?
C45 B1 C37 C38 -167.2(2) . . . . ?
C53 B1 C37 C38 -49.7(3) . . . . ?
C61 B1 C37 C38 71.4(3) . . . . ?
C42 C37 C38 C39 -2.2(4) . . . . ?
B1 C37 C38 C39 -174.2(2) . . . . ?
C37 C38 C39 C40 1.8(4) . . . . ?
C37 C38 C39 C43 -179.6(2) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C43 C39 C40 C41 -178.7(3) . . . . ?
C39 C40 C41 C42 -1.0(4) . . . . ?
C39 C40 C41 C44 176.6(3) . . . . ?
C38 C37 C42 C41 1.1(4) . . . . ?
B1 C37 C42 C41 172.8(3) . . . . ?
C40 C41 C42 C37 0.5(4) . . . . ?
C44 C41 C42 C37 -177.1(3) . . . . ?
C38 C39 C43 F3 12.2(4) . . . . ?
C40 C39 C43 F3 -169.2(2) . . . . ?
C38 C39 C43 F1 133.0(3) . . . . ?
C40 C39 C43 F1 -48.4(4) . . . . ?
C38 C39 C43 F2 -108.3(3) . . . . ?
C40 C39 C43 F2 70.2(3) . . . . ?
C40 C41 C44 F4 -93.6(4) . . . . ?
C42 C41 C44 F4 84.1(4) . . . . ?
C40 C41 C44 F5 29.7(4) . . . . ?
C42 C41 C44 F5 -152.6(3) . . . . ?
C40 C41 C44 F6 148.4(3) . . . . ?
C42 C41 C44 F6 -34.0(4) . . . . ?
C37 B1 C45 C50 -138.8(3) . . . . ?
C53 B1 C45 C50 97.1(3) . . . . ?
C61 B1 C45 C50 -23.5(4) . . . . ?
C37 B1 C45 C46 48.3(3) . . . . ?
C53 B1 C45 C46 -75.8(3) . . . . ?
C61 B1 C45 C46 163.6(2) . . . . ?
C50 C45 C46 C47 1.1(4) . . . . ?
B1 C45 C46 C47 174.5(3) . . . . ?
C45 C46 C47 C48 -1.9(4) . . . . ?
C45 C46 C47 C51 176.2(3) . . . . ?
C46 C47 C48 C49 0.7(4) . . . . ?
C51 C47 C48 C49 -177.4(3) . . . . ?
C47 C48 C49 C50 1.3(5) . . . . ?
C47 C48 C49 C52 178.7(3) . . . . ?
C48 C49 C50 C45 -2.1(4) . . . . ?
C52 C49 C50 C45 -179.5(3) . . . . ?
C46 C45 C50 C49 0.8(4) . . . . ?
B1 C45 C50 C49 -172.3(3) . . . . ?
C46 C47 C51 F9 165.8(4) . . . . ?
C48 C47 C51 F9 -16.1(5) . . . . ?
C46 C47 C51 F7 40.5(4) . . . . ?
C48 C47 C51 F7 -141.4(3) . . . . ?
C46 C47 C51 F8 -73.6(4) . . . . ?
C48 C47 C51 F8 104.5(3) . . . . ?
C48 C49 C52 F10 -97.2(4) . . . . ?
C50 C49 C52 F10 80.3(4) . . . . ?
C48 C49 C52 F11 24.1(4) . . . . ?
C50 C49 C52 F11 -158.4(3) . . . . ?
C48 C49 C52 F12 142.5(3) . . . . ?
C50 C49 C52 F12 -40.0(4) . . . . ?
C45 B1 C53 C58 113.2(3) . . . . ?
C37 B1 C53 C58 -8.9(4) . . . . ?
C61 B1 C53 C58 -125.1(3) . . . . ?
C45 B1 C53 C54 -62.9(3) . . . . ?
C37 B1 C53 C54 175.0(2) . . . . ?
C61 B1 C53 C54 58.8(3) . . . . ?
C58 C53 C54 C55 0.9(4) . . . . ?
B1 C53 C54 C55 177.4(3) . . . . ?
C53 C54 C55 C56 0.0(4) . . . . ?
C53 C54 C55 C59 -180.0(3) . . . . ?
C54 C55 C56 C57 -0.6(4) . . . . ?
C59 C55 C56 C57 179.4(3) . . . . ?
C55 C56 C57 C58 0.3(4) . . . . ?
C55 C56 C57 C60 177.9(3) . . . . ?
C54 C53 C58 C57 -1.2(4) . . . . ?
B1 C53 C58 C57 -177.4(3) . . . . ?
C56 C57 C58 C53 0.6(4) . . . . ?
C60 C57 C58 C53 -176.9(3) . . . . ?
C54 C55 C59 F15 -117.9(3) . . . . ?
C56 C55 C59 F15 62.1(4) . . . . ?
C54 C55 C59 F14 4.3(4) . . . . ?
C56 C55 C59 F14 -175.7(3) . . . . ?
C54 C55 C59 F13 124.0(3) . . . . ?
C56 C55 C59 F13 -56.0(4) . . . . ?
C56 C57 C60 F18 172.3(3) . . . . ?
C58 C57 C60 F18 -10.1(4) . . . . ?
C56 C57 C60 F17 -63.4(4) . . . . ?
C58 C57 C60 F17 114.2(3) . . . . ?
C56 C57 C60 F16 53.0(4) . . . . ?
C58 C57 C60 F16 -129.4(3) . . . . ?
C45 B1 C61 C62 133.5(3) . . . . ?
C37 B1 C61 C62 -105.9(3) . . . . ?
C53 B1 C61 C62 17.5(4) . . . . ?
C45 B1 C61 C66 -54.5(3) . . . . ?
C37 B1 C61 C66 66.1(3) . . . . ?
C53 B1 C61 C66 -170.5(2) . . . . ?
C66 C61 C62 C63 -0.1(4) . . . . ?
B1 C61 C62 C63 172.1(3) . . . . ?
C61 C62 C63 C64 -0.7(5) . . . . ?
C61 C62 C63 C67 -179.9(3) . . . . ?
C62 C63 C64 C65 0.9(5) . . . . ?
C67 C63 C64 C65 -179.9(3) . . . . ?
C63 C64 C65 C66 -0.3(5) . . . . ?
C63 C64 C65 C68 180.0(3) . . . . ?
C64 C65 C66 C61 -0.5(5) . . . . ?
C68 C65 C66 C61 179.2(3) . . . . ?
C62 C61 C66 C65 0.7(4) . . . . ?
B1 C61 C66 C65 -171.9(3) . . . . ?
C64 C63 C67 F19 129.0(4) . . . . ?
C62 C63 C67 F19 -51.8(4) . . . . ?
C64 C63 C67 F20 -109.1(4) . . . . ?
C62 C63 C67 F20 70.1(5) . . . . ?
C64 C63 C67 F21 11.7(5) . . . . ?
C62 C63 C67 F21 -169.1(3) . . . . ?
C64 C65 C68 F24 -169.7(4) . . . . ?
C66 C65 C68 F24 10.6(6) . . . . ?
C64 C65 C68 F22 63.4(5) . . . . ?
C66 C65 C68 F22 -116.3(4) . . . . ?
C64 C65 C68 F23 -50.8(5) . . . . ?
C66 C65 C68 F23 129.5(4) . . . . ?
C71 C69 C70 C71 -56.2(5) 2_767 . . . ?
C69 C70 C71 C69 54.9(5) . . . 2_767 ?
N2 C6 S1 C4 1.6(5) . . . . ?
C7 C6 S1 C4 -177.0(2) . . . . ?
N1 C4 S1 C6 -0.5(5) . . . . ?
C3 C4 S1 C6 178.3(2) . . . . ?
N3 C11 S2 C9 1.8(8) . . . . ?
C12 C11 S2 C9 -179.9(4) . . . . ?
N2 C9 S2 C11 0.1(8) . . . . ?
C8 C9 S2 C11 179.4(3) . . . . ?
N2 C9 C10 C11 0.3(16) . . . . ?
C8 C9 C10 C11 179.4(8) . . . . ?
N3 C11 C10 C9 1.2(16) . . . . ?
C12 C11 C10 C9 180.0(9) . . . . ?
N4 C16 C15 C14 1.2(11) . . . . ?
C17 C16 C15 C14 -178.5(5) . . . . ?
N3 C14 C15 C16 -2.7(11) . . . . ?
C13 C14 C15 C16 175.5(6) . . . . ?
N3 C14 S3 C16 -3.9(9) . . . . ?
C13 C14 S3 C16 175.9(4) . . . . ?
N4 C16 S3 C14 2.1(9) . . . . ?
C17 C16 S3 C14 -178.5(4) . . . . ?
N1 C4 C5 C6 -1.9(14) . . . . ?
C3 C4 C5 C6 177.3(7) . . . . ?
N2 C6 C5 C4 2.8(14) . . . . ?
C7 C6 C5 C4 -175.8(7) . . . . ?
N4 C19 S4 C1 8.2(17) . . . . ?
C18 C19 S4 C1 -176.1(6) . . . . ?
N1 C1 S4 C19 -5.7(17) . . . . ?
C2 C1 S4 C19 175.7(7) . . . . ?

_refine_diff_density_max         1.668
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.076



