# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_trip
_database_code_depnum_ccdc_archive 'CCDC 2211570'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2022-10-07 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-04-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H33 B N8 S Zn, C6 H6'
_chemical_formula_sum            'C43 H39 B N8 S Zn'
_chemical_formula_weight         776.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2415(9)
_cell_length_b                   12.4061(9)
_cell_length_c                   14.3641(10)
_cell_angle_alpha                84.4340(10)
_cell_angle_beta                 67.5970(10)
_cell_angle_gamma                68.4550(10)
_cell_volume                     1873.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0623 before and 0.0411 after correction.
The Ratio of minimum to maximum transmission is 0.9427.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24447
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.408
_diffrn_reflns_theta_min         1.535
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8236
_reflns_number_total             9398
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1288
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 B01H(H01I)
1.b Aromatic/amide H refined with riding coordinates:
 N00A(H00A), C00I(H00I), C00J(H00J), C00L(H00L), C00O(H00O), C00Q(H00Q),
 C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01D), C01B(H01E), C01C(H01K),
 C01D(H01L), C01E(H01F), C01F(H01G), C01G(H01H), C01I(H01J)
1.c Idealised Me refined as rotating group:
 C00M(H00B,H00C,H00D), C00R(H00E,H00F,H00G), C015(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.66441(2) 0.74211(2) 0.70391(2) 0.01352(8) Uani 1 1 d . . . . .
S1 S 0.51282(4) 0.97234(4) 0.83851(3) 0.02117(11) Uani 1 1 d . . . . .
N1 N 0.65834(13) 0.82471(12) 0.51241(10) 0.0142(3) Uani 1 1 d . . . . .
N2 N 0.71523(13) 0.83017(12) 0.57684(10) 0.0146(3) Uani 1 1 d . . . . .
N3 N 0.70727(13) 0.61070(12) 0.53013(10) 0.0155(3) Uani 1 1 d . . . . .
N4 N 0.73729(13) 0.58845(12) 0.61498(10) 0.0155(3) Uani 1 1 d . . . . .
N5 N 0.48631(13) 0.74617(12) 0.61828(10) 0.0148(3) Uani 1 1 d . . . . .
N6 N 0.48952(13) 0.76120(12) 0.71013(10) 0.0160(3) Uani 1 1 d . . . . .
N7 N 0.70945(12) 0.76806(12) 0.81516(10) 0.0140(3) Uani 1 1 d . . . . .
N8 N 0.67829(15) 0.88798(13) 0.93449(11) 0.0216(3) Uani 1 1 d . . . . .
H00A H 0.643187 0.947962 0.977663 0.026 Uiso 1 1 calc R U . . .
C1 C 0.61698(17) 0.92384(16) 0.36130(12) 0.0194(3) Uani 1 1 d . . . . .
H00B H 0.656380 0.852545 0.318406 0.029 Uiso 1 1 calc R U . . .
H00C H 0.634966 0.987683 0.320379 0.029 Uiso 1 1 calc R U . . .
H00D H 0.525227 0.942636 0.391947 0.029 Uiso 1 1 calc R U . . .
C2 C 0.66958(15) 0.90648(14) 0.44266(12) 0.0155(3) Uani 1 1 d . . . . .
C3 C 0.73574(15) 0.96492(14) 0.46254(12) 0.0162(3) Uani 1 1 d . . . . .
H00J H 0.758048 1.026860 0.426488 0.019 Uiso 1 1 calc R U . . .
C4 C 0.76335(15) 0.91474(14) 0.54634(12) 0.0145(3) Uani 1 1 d . . . . .
C5 C 0.83668(15) 0.93991(14) 0.59640(12) 0.0153(3) Uani 1 1 d . . . . .
C6 C 0.84140(17) 1.05079(15) 0.59655(13) 0.0198(3) Uani 1 1 d . . . . .
H00Q H 0.796014 1.110788 0.564320 0.024 Uiso 1 1 calc R U . . .
C7 C 0.91122(18) 1.07453(17) 0.64297(14) 0.0243(4) Uani 1 1 d . . . . .
H00V H 0.914344 1.150093 0.641526 0.029 Uiso 1 1 calc R U . . .
C8 C 0.97674(17) 0.98808(18) 0.69168(13) 0.0241(4) Uani 1 1 d . . . . .
H00S H 1.023457 1.004687 0.724499 0.029 Uiso 1 1 calc R U . . .
C9 C 0.97349(16) 0.87751(17) 0.69205(13) 0.0224(4) Uani 1 1 d . . . . .
H00W H 1.017577 0.818185 0.725575 0.027 Uiso 1 1 calc R U . . .
C10 C 0.90559(15) 0.85346(15) 0.64329(13) 0.0180(3) Uani 1 1 d . . . . .
H00O H 0.906204 0.776829 0.641928 0.022 Uiso 1 1 calc R U . . .
C11 C 0.7592(2) 0.51374(17) 0.36584(13) 0.0251(4) Uani 1 1 d . . . . .
H01A H 0.670224 0.530594 0.377094 0.038 Uiso 1 1 calc R U . . .
H01B H 0.810787 0.436763 0.331980 0.038 Uiso 1 1 calc R U . . .
H01C H 0.787926 0.572297 0.323513 0.038 Uiso 1 1 calc R U . . .
C12 C 0.77219(17) 0.51611(15) 0.46473(13) 0.0191(3) Uani 1 1 d . . . . .
C13 C 0.84612(16) 0.43131(15) 0.50821(13) 0.0203(3) Uani 1 1 d . . . . .
H00I H 0.902726 0.355852 0.480194 0.024 Uiso 1 1 calc R U . . .
C14 C 0.82039(15) 0.47949(14) 0.60184(13) 0.0166(3) Uani 1 1 d . . . . .
C15 C 0.86762(16) 0.42028(14) 0.68066(13) 0.0176(3) Uani 1 1 d . . . . .
C16 C 0.99462(17) 0.34737(16) 0.65305(16) 0.0244(4) Uani 1 1 d . . . . .
H00Z H 1.050802 0.338912 0.584591 0.029 Uiso 1 1 calc R U . . .
C17 C 1.0378(2) 0.28767(17) 0.72618(18) 0.0321(5) Uani 1 1 d . . . . .
H01D H 1.124055 0.238511 0.707669 0.039 Uiso 1 1 calc R U . . .
C18 C 0.9565(2) 0.29891(17) 0.82593(17) 0.0321(5) Uani 1 1 d . . . . .
H01G H 0.986986 0.256757 0.875319 0.039 Uiso 1 1 calc R U . . .
C19 C 0.8310(2) 0.37129(18) 0.85410(16) 0.0287(4) Uani 1 1 d . . . . .
H019 H 0.775433 0.379835 0.922763 0.034 Uiso 1 1 calc R U . . .
C20 C 0.78664(17) 0.43160(16) 0.78086(14) 0.0227(4) Uani 1 1 d . . . . .
H014 H 0.700328 0.480795 0.799751 0.027 Uiso 1 1 calc R U . . .
C21 C 0.34079(17) 0.72672(16) 0.54404(13) 0.0212(4) Uani 1 1 d . . . . .
H00E H 0.371626 0.772277 0.487214 0.032 Uiso 1 1 calc R U . . .
H00F H 0.249102 0.748517 0.564504 0.032 Uiso 1 1 calc R U . . .
H00G H 0.382750 0.643943 0.523675 0.032 Uiso 1 1 calc R U . . .
C22 C 0.36950(16) 0.75017(14) 0.63019(13) 0.0166(3) Uani 1 1 d . . . . .
C23 C 0.29473(16) 0.77164(15) 0.73122(13) 0.0196(3) Uani 1 1 d . . . . .
H00L H 0.207669 0.781383 0.762028 0.024 Uiso 1 1 calc R U . . .
C24 C 0.37348(16) 0.77615(15) 0.77909(12) 0.0171(3) Uani 1 1 d . . . . .
C25 C 0.34399(16) 0.79385(15) 0.88723(13) 0.0186(3) Uani 1 1 d . . . . .
C26 C 0.23185(18) 0.87939(16) 0.94586(14) 0.0241(4) Uani 1 1 d . . . . .
H011 H 0.170758 0.921480 0.917482 0.029 Uiso 1 1 calc R U . . .
C27 C 0.2086(2) 0.90366(18) 1.04575(15) 0.0297(4) Uani 1 1 d . . . . .
H01H H 0.132756 0.963153 1.084891 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2965(2) 0.8408(2) 1.08786(15) 0.0322(5) Uani 1 1 d . . . . .
H01J H 0.281962 0.858448 1.155431 0.039 Uiso 1 1 calc R U . . .
C29 C 0.40636(19) 0.75160(18) 1.03108(14) 0.0277(4) Uani 1 1 d . . . . .
H01F H 0.465473 0.707038 1.060541 0.033 Uiso 1 1 calc R U . . .
C30 C 0.42912(17) 0.72810(16) 0.93212(13) 0.0224(4) Uani 1 1 d . . . . .
H010 H 0.503504 0.666515 0.894041 0.027 Uiso 1 1 calc R U . . .
C31 C 0.63514(17) 0.87389(15) 0.86412(13) 0.0184(3) Uani 1 1 d . . . . .
C32 C 0.80559(16) 0.71859(15) 0.85057(13) 0.0180(3) Uani 1 1 d . . . . .
C33 C 0.91096(17) 0.61664(16) 0.82173(13) 0.0208(3) Uani 1 1 d . . . . .
H00X H 0.926404 0.565884 0.768969 0.025 Uiso 1 1 calc R U . . .
C34 C 0.99318(17) 0.59154(16) 0.87300(14) 0.0241(4) Uani 1 1 d . . . . .
H01E H 1.065099 0.521688 0.855270 0.029 Uiso 1 1 calc R U . . .
C35 C 0.97307(19) 0.66549(18) 0.94909(15) 0.0275(4) Uani 1 1 d . . . . .
H018 H 1.031537 0.645293 0.982042 0.033 Uiso 1 1 calc R U . . .
C36 C 0.86838(18) 0.76937(17) 0.97843(14) 0.0254(4) Uani 1 1 d . . . . .
H017 H 0.854489 0.820619 1.030223 0.030 Uiso 1 1 calc R U . . .
C37 C 0.78583(17) 0.79364(15) 0.92789(13) 0.0201(3) Uani 1 1 d . . . . .
B1 B 0.60602(18) 0.72615(16) 0.52153(13) 0.0151(3) Uani 1 1 d . . . . .
H01I H 0.586167 0.721779 0.460917 0.018 Uiso 1 1 calc R U . . .
C38 C 0.31808(19) 0.39923(17) 0.87122(15) 0.0261(4) Uani 1 1 d . . . . .
H00Y H 0.238503 0.412565 0.924717 0.031 Uiso 1 1 calc R U . . .
C39 C 0.39219(19) 0.28828(17) 0.82642(15) 0.0262(4) Uani 1 1 d . . . . .
H016 H 0.362641 0.225907 0.849039 0.031 Uiso 1 1 calc R U . . .
C40 C 0.50844(19) 0.26858(17) 0.74926(15) 0.0278(4) Uani 1 1 d . . . . .
H01K H 0.558846 0.192718 0.719161 0.033 Uiso 1 1 calc R U . . .
C41 C 0.55159(19) 0.35965(18) 0.71573(15) 0.0264(4) Uani 1 1 d . . . . .
H01L H 0.631966 0.346113 0.663242 0.032 Uiso 1 1 calc R U . . .
C42 C 0.47731(19) 0.46995(18) 0.75889(15) 0.0274(4) Uani 1 1 d . . . . .
H013 H 0.505856 0.532663 0.734793 0.033 Uiso 1 1 calc R U . . .
C43 C 0.36124(19) 0.48981(17) 0.83723(15) 0.0273(4) Uani 1 1 d . . . . .
H012 H 0.311368 0.565651 0.867544 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.0394(14) . ?
Zn1 N4 2.1015(14) . ?
Zn1 N6 2.0332(14) . ?
Zn1 N7 1.9654(13) . ?
S1 C31 1.6908(18) . ?
N1 C2 1.361(2) . ?
N1 B1 1.550(2) . ?
N2 N1 1.3727(18) . ?
N2 C4 1.345(2) . ?
N3 N4 1.3777(19) . ?
N3 C12 1.361(2) . ?
N3 B1 1.543(2) . ?
N4 C14 1.338(2) . ?
N5 N6 1.3673(18) . ?
N5 C22 1.356(2) . ?
N5 B1 1.545(2) . ?
N6 C24 1.343(2) . ?
N7 C31 1.364(2) . ?
N7 C32 1.373(2) . ?
N8 H00A 0.8800 . ?
N8 C31 1.357(2) . ?
N8 C37 1.381(2) . ?
C1 H00B 0.9800 . ?
C1 H00C 0.9800 . ?
C1 H00D 0.9800 . ?
C2 C1 1.500(2) . ?
C2 C3 1.382(2) . ?
C3 H00J 0.9500 . ?
C4 C3 1.400(2) . ?
C4 C5 1.470(2) . ?
C5 C6 1.398(2) . ?
C5 C10 1.394(2) . ?
C6 H00Q 0.9500 . ?
C6 C7 1.386(2) . ?
C7 H00V 0.9500 . ?
C8 C7 1.390(3) . ?
C8 H00S 0.9500 . ?
C8 C9 1.386(3) . ?
C9 H00W 0.9500 . ?
C10 C9 1.392(2) . ?
C10 H00O 0.9500 . ?
C11 H01A 0.9800 . ?
C11 H01B 0.9800 . ?
C11 H01C 0.9800 . ?
C12 C11 1.493(2) . ?
C12 C13 1.386(3) . ?
C13 H00I 0.9500 . ?
C14 C13 1.400(2) . ?
C15 C14 1.477(2) . ?
C15 C16 1.400(2) . ?
C15 C20 1.387(2) . ?
C16 H00Z 0.9500 . ?
C16 C17 1.384(3) . ?
C17 H01D 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H01G 0.9500 . ?
C19 C18 1.384(3) . ?
C19 H019 0.9500 . ?
C20 C19 1.395(3) . ?
C20 H014 0.9500 . ?
C21 H00E 0.9800 . ?
C21 H00F 0.9800 . ?
C21 H00G 0.9800 . ?
C22 C21 1.489(2) . ?
C22 C23 1.378(2) . ?
C23 H00L 0.9500 . ?
C23 C24 1.399(2) . ?
C25 C24 1.474(2) . ?
C25 C26 1.394(2) . ?
C25 C30 1.397(2) . ?
C26 H011 0.9500 . ?
C26 C27 1.393(3) . ?
C27 H01H 0.9500 . ?
C27 C28 1.386(3) . ?
C28 H01J 0.9500 . ?
C29 C28 1.394(3) . ?
C29 H01F 0.9500 . ?
C30 C29 1.379(3) . ?
C30 H010 0.9500 . ?
C32 C33 1.390(2) . ?
C32 C37 1.411(2) . ?
C33 H00X 0.9500 . ?
C33 C34 1.394(2) . ?
C34 H01E 0.9500 . ?
C35 C34 1.386(3) . ?
C35 H018 0.9500 . ?
C36 C35 1.401(3) . ?
C36 H017 0.9500 . ?
C37 C36 1.390(2) . ?
B1 H01I 1.0000 . ?
C38 H00Y 0.9500 . ?
C38 C39 1.393(3) . ?
C38 C43 1.383(3) . ?
C39 H016 0.9500 . ?
C39 C40 1.381(3) . ?
C40 H01K 0.9500 . ?
C40 C41 1.388(3) . ?
C41 H01L 0.9500 . ?
C42 C41 1.380(3) . ?
C42 H013 0.9500 . ?
C43 C42 1.387(3) . ?
C43 H012 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 Zn1 N4 89.93(5) . . ?
N6 Zn1 N2 97.80(5) . . ?
N6 Zn1 N4 88.29(5) . . ?
N7 Zn1 N2 117.00(6) . . ?
N7 Zn1 N4 127.33(6) . . ?
N7 Zn1 N6 127.13(5) . . ?
N2 N1 B1 119.15(13) . . ?
C2 N1 N2 109.80(13) . . ?
C2 N1 B1 130.75(14) . . ?
N1 N2 Zn1 112.38(10) . . ?
C4 N2 Zn1 138.16(11) . . ?
C4 N2 N1 107.06(13) . . ?
N4 N3 B1 121.25(13) . . ?
C12 N3 N4 110.09(14) . . ?
C12 N3 B1 128.52(14) . . ?
N3 N4 Zn1 110.34(10) . . ?
C14 N4 Zn1 141.90(12) . . ?
C14 N4 N3 106.47(13) . . ?
N6 N5 B1 120.32(13) . . ?
C22 N5 N6 109.71(13) . . ?
C22 N5 B1 129.96(13) . . ?
N5 N6 Zn1 113.50(10) . . ?
C24 N6 Zn1 139.37(11) . . ?
C24 N6 N5 106.88(13) . . ?
C31 N7 Zn1 112.42(11) . . ?
C31 N7 C32 108.18(13) . . ?
C32 N7 Zn1 138.56(11) . . ?
C31 N8 H00A 125.3 . . ?
C31 N8 C37 109.46(14) . . ?
C37 N8 H00A 125.3 . . ?
H00B C1 H00C 109.5 . . ?
H00B C1 H00D 109.5 . . ?
H00C C1 H00D 109.5 . . ?
C2 C1 H00B 109.5 . . ?
C2 C1 H00C 109.5 . . ?
C2 C1 H00D 109.5 . . ?
N1 C2 C1 123.29(15) . . ?
N1 C2 C3 107.40(14) . . ?
C3 C2 C1 129.31(15) . . ?
C2 C3 H00J 126.8 . . ?
C2 C3 C4 106.41(14) . . ?
C4 C3 H00J 126.8 . . ?
N2 C4 C3 109.32(14) . . ?
N2 C4 C5 121.27(14) . . ?
C3 C4 C5 129.36(15) . . ?
C6 C5 C4 120.90(15) . . ?
C10 C5 C4 121.04(15) . . ?
C10 C5 C6 118.05(15) . . ?
C5 C6 H00Q 119.5 . . ?
C7 C6 C5 121.03(17) . . ?
C7 C6 H00Q 119.5 . . ?
C6 C7 H00V 119.9 . . ?
C6 C7 C8 120.19(17) . . ?
C8 C7 H00V 119.9 . . ?
C7 C8 H00S 120.2 . . ?
C9 C8 C7 119.59(16) . . ?
C9 C8 H00S 120.2 . . ?
C8 C9 H00W 120.0 . . ?
C8 C9 C10 119.97(17) . . ?
C10 C9 H00W 120.0 . . ?
C5 C10 H00O 119.4 . . ?
C9 C10 C5 121.13(17) . . ?
C9 C10 H00O 119.4 . . ?
H01A C11 H01B 109.5 . . ?
H01A C11 H01C 109.5 . . ?
H01B C11 H01C 109.5 . . ?
C12 C11 H01A 109.5 . . ?
C12 C11 H01B 109.5 . . ?
C12 C11 H01C 109.5 . . ?
N3 C12 C11 122.58(16) . . ?
N3 C12 C13 107.29(15) . . ?
C13 C12 C11 130.14(16) . . ?
C12 C13 H00I 127.0 . . ?
C12 C13 C14 105.99(15) . . ?
C14 C13 H00I 127.0 . . ?
N4 C14 C13 110.16(16) . . ?
N4 C14 C15 122.72(15) . . ?
C13 C14 C15 126.98(16) . . ?
C16 C15 C14 119.41(16) . . ?
C20 C15 C14 120.93(15) . . ?
C20 C15 C16 119.59(17) . . ?
C15 C16 H00Z 120.2 . . ?
C17 C16 C15 119.54(19) . . ?
C17 C16 H00Z 120.2 . . ?
C16 C17 H01D 119.7 . . ?
C18 C17 C16 120.63(18) . . ?
C18 C17 H01D 119.7 . . ?
C17 C18 H01G 119.9 . . ?
C17 C18 C19 120.27(19) . . ?
C19 C18 H01G 119.9 . . ?
C18 C19 H019 120.3 . . ?
C18 C19 C20 119.5(2) . . ?
C20 C19 H019 120.3 . . ?
C15 C20 C19 120.50(17) . . ?
C15 C20 H014 119.8 . . ?
C19 C20 H014 119.8 . . ?
H00E C21 H00F 109.5 . . ?
H00E C21 H00G 109.5 . . ?
H00F C21 H00G 109.5 . . ?
C22 C21 H00E 109.5 . . ?
C22 C21 H00F 109.5 . . ?
C22 C21 H00G 109.5 . . ?
N5 C22 C21 121.79(15) . . ?
N5 C22 C23 107.90(15) . . ?
C23 C22 C21 130.20(16) . . ?
C22 C23 H00L 127.1 . . ?
C22 C23 C24 105.80(15) . . ?
C24 C23 H00L 127.1 . . ?
N6 C24 C23 109.66(14) . . ?
N6 C24 C25 121.19(15) . . ?
C23 C24 C25 129.15(16) . . ?
C26 C25 C24 120.25(16) . . ?
C26 C25 C30 118.82(16) . . ?
C30 C25 C24 120.89(16) . . ?
C25 C26 H011 119.7 . . ?
C27 C26 C25 120.53(18) . . ?
C27 C26 H011 119.7 . . ?
C26 C27 H01H 120.1 . . ?
C28 C27 C26 119.81(19) . . ?
C28 C27 H01H 120.1 . . ?
C27 C28 H01J 120.0 . . ?
C27 C28 C29 120.01(18) . . ?
C29 C28 H01J 120.0 . . ?
C28 C29 H01F 120.0 . . ?
C30 C29 C28 119.95(19) . . ?
C30 C29 H01F 120.0 . . ?
C25 C30 H010 119.6 . . ?
C29 C30 C25 120.74(18) . . ?
C29 C30 H010 119.6 . . ?
N7 C31 S1 125.52(13) . . ?
N8 C31 S1 125.92(13) . . ?
N8 C31 N7 108.52(15) . . ?
N7 C32 C33 131.84(16) . . ?
N7 C32 C37 107.94(15) . . ?
C33 C32 C37 120.19(16) . . ?
C32 C33 H00X 121.2 . . ?
C32 C33 C34 117.60(16) . . ?
C34 C33 H00X 121.2 . . ?
C33 C34 H01E 119.0 . . ?
C35 C34 C33 121.93(17) . . ?
C35 C34 H01E 119.0 . . ?
C34 C35 H018 119.3 . . ?
C34 C35 C36 121.39(17) . . ?
C36 C35 H018 119.3 . . ?
C35 C36 H017 121.7 . . ?
C37 C36 C35 116.58(17) . . ?
C37 C36 H017 121.7 . . ?
N8 C37 C32 105.73(15) . . ?
N8 C37 C36 131.91(17) . . ?
C36 C37 C32 122.31(16) . . ?
N1 B1 H01I 110.1 . . ?
N3 B1 N1 108.34(13) . . ?
N3 B1 N5 107.55(13) . . ?
N3 B1 H01I 110.1 . . ?
N5 B1 N1 110.59(13) . . ?
N5 B1 H01I 110.1 . . ?
C39 C38 H00Y 120.2 . . ?
C43 C38 H00Y 120.2 . . ?
C43 C38 C39 119.50(19) . . ?
C38 C39 H016 119.9 . . ?
C40 C39 C38 120.30(18) . . ?
C40 C39 H016 119.9 . . ?
C39 C40 H01K 120.0 . . ?
C39 C40 C41 119.98(18) . . ?
C41 C40 H01K 120.0 . . ?
C40 C41 H01L 120.1 . . ?
C42 C41 C40 119.77(19) . . ?
C42 C41 H01L 120.1 . . ?
C41 C42 H013 119.8 . . ?
C41 C42 C43 120.41(18) . . ?
C43 C42 H013 119.8 . . ?
C38 C43 C42 120.02(19) . . ?
C38 C43 H012 120.0 . . ?
C42 C43 H012 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2 N1 C2 165.03(10) . . . . ?
Zn1 N2 N1 B1 -20.62(17) . . . . ?
Zn1 N2 C4 C3 -159.27(13) . . . . ?
Zn1 N2 C4 C5 23.0(3) . . . . ?
Zn1 N4 C14 C13 -163.80(14) . . . . ?
Zn1 N4 C14 C15 20.3(3) . . . . ?
Zn1 N6 C24 C23 -174.10(13) . . . . ?
Zn1 N6 C24 C25 5.8(3) . . . . ?
Zn1 N7 C31 S1 2.59(19) . . . . ?
Zn1 N7 C31 N8 -175.63(11) . . . . ?
Zn1 N7 C32 C33 -6.7(3) . . . . ?
Zn1 N7 C32 C37 171.42(13) . . . . ?
N1 N2 C4 C3 0.77(18) . . . . ?
N1 N2 C4 C5 -176.98(14) . . . . ?
N1 C2 C3 C4 0.09(18) . . . . ?
N2 N1 C2 C1 -179.75(14) . . . . ?
N2 N1 C2 C3 0.38(18) . . . . ?
N2 N1 B1 N3 -46.36(18) . . . . ?
N2 N1 B1 N5 71.28(18) . . . . ?
N2 C4 C3 C2 -0.54(18) . . . . ?
N2 C4 C5 C6 -152.93(16) . . . . ?
N2 C4 C5 C10 28.4(2) . . . . ?
N3 N4 C14 C13 0.92(18) . . . . ?
N3 N4 C14 C15 -174.99(14) . . . . ?
N3 C12 C13 C14 0.83(19) . . . . ?
N4 N3 C12 C11 179.84(15) . . . . ?
N4 N3 C12 C13 -0.30(18) . . . . ?
N4 N3 B1 N1 69.24(18) . . . . ?
N4 N3 B1 N5 -50.32(18) . . . . ?
N4 C14 C13 C12 -1.11(19) . . . . ?
N5 N6 C24 C23 -0.48(19) . . . . ?
N5 N6 C24 C25 179.46(15) . . . . ?
N5 C22 C23 C24 -2.02(19) . . . . ?
N6 N5 C22 C21 -174.87(15) . . . . ?
N6 N5 C22 C23 1.80(19) . . . . ?
N6 N5 B1 N1 -54.59(19) . . . . ?
N6 N5 B1 N3 63.53(18) . . . . ?
N7 C32 C33 C34 179.05(18) . . . . ?
N7 C32 C37 N8 -1.27(19) . . . . ?
N7 C32 C37 C36 -178.89(17) . . . . ?
N8 C37 C36 C35 -177.20(19) . . . . ?
C1 C2 C3 C4 -179.77(16) . . . . ?
C2 N1 B1 N3 126.62(17) . . . . ?
C2 N1 B1 N5 -115.74(18) . . . . ?
C3 C4 C5 C6 29.8(3) . . . . ?
C3 C4 C5 C10 -148.85(17) . . . . ?
C4 N2 N1 C2 -0.72(17) . . . . ?
C4 N2 N1 B1 173.63(13) . . . . ?
C4 C5 C6 C7 -179.49(16) . . . . ?
C4 C5 C10 C9 -179.00(15) . . . . ?
C5 C4 C3 C2 176.97(16) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C5 C10 C9 C8 -2.1(3) . . . . ?
C6 C5 C10 C9 2.3(2) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C9 C8 C7 C6 1.1(3) . . . . ?
C10 C5 C6 C7 -0.8(2) . . . . ?
C11 C12 C13 C14 -179.32(17) . . . . ?
C12 N3 N4 Zn1 169.63(11) . . . . ?
C12 N3 N4 C14 -0.38(17) . . . . ?
C12 N3 B1 N1 -115.50(17) . . . . ?
C12 N3 B1 N5 124.94(17) . . . . ?
C14 C15 C16 C17 -177.09(16) . . . . ?
C14 C15 C20 C19 177.16(17) . . . . ?
C15 C14 C13 C12 174.59(16) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C15 C20 C19 C18 -0.6(3) . . . . ?
C16 C15 C14 N4 -141.55(17) . . . . ?
C16 C15 C14 C13 43.3(2) . . . . ?
C16 C15 C20 C19 0.2(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C20 C15 C14 N4 41.5(2) . . . . ?
C20 C15 C14 C13 -133.67(19) . . . . ?
C20 C15 C16 C17 -0.1(3) . . . . ?
C20 C19 C18 C17 0.9(3) . . . . ?
C21 C22 C23 C24 174.28(17) . . . . ?
C22 N5 N6 Zn1 174.66(11) . . . . ?
C22 N5 N6 C24 -0.82(18) . . . . ?
C22 N5 B1 N1 126.65(17) . . . . ?
C22 N5 B1 N3 -115.23(18) . . . . ?
C22 C23 C24 N6 1.6(2) . . . . ?
C22 C23 C24 C25 -178.38(17) . . . . ?
C24 C25 C26 C27 -174.17(17) . . . . ?
C24 C25 C30 C29 174.34(17) . . . . ?
C25 C26 C27 C28 -1.3(3) . . . . ?
C25 C30 C29 C28 0.9(3) . . . . ?
C26 C25 C24 N6 135.64(18) . . . . ?
C26 C25 C24 C23 -44.4(3) . . . . ?
C26 C25 C30 C29 -3.7(3) . . . . ?
C26 C27 C28 C29 -1.6(3) . . . . ?
C30 C25 C24 N6 -42.4(2) . . . . ?
C30 C25 C24 C23 137.6(2) . . . . ?
C30 C25 C26 C27 3.9(3) . . . . ?
C30 C29 C28 C27 1.8(3) . . . . ?
C31 N7 C32 C33 -174.79(18) . . . . ?
C31 N7 C32 C37 3.31(19) . . . . ?
C31 N8 C37 C32 -1.3(2) . . . . ?
C31 N8 C37 C36 176.0(2) . . . . ?
C32 N7 C31 S1 174.10(13) . . . . ?
C32 N7 C31 N8 -4.11(19) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C32 C37 C36 C35 -0.3(3) . . . . ?
C33 C32 C37 N8 177.09(16) . . . . ?
C33 C32 C37 C36 -0.5(3) . . . . ?
C36 C35 C34 C33 0.2(3) . . . . ?
C37 N8 C31 S1 -174.87(14) . . . . ?
C37 N8 C31 N7 3.3(2) . . . . ?
C37 C32 C33 C34 1.1(3) . . . . ?
C37 C36 C35 C34 0.4(3) . . . . ?
B1 N1 C2 C1 6.8(3) . . . . ?
B1 N1 C2 C3 -173.10(16) . . . . ?
B1 N3 N4 Zn1 -14.31(17) . . . . ?
B1 N3 N4 C14 175.67(14) . . . . ?
B1 N3 C12 C11 4.2(3) . . . . ?
B1 N3 C12 C13 -175.99(15) . . . . ?
B1 N5 N6 Zn1 -4.33(18) . . . . ?
B1 N5 N6 C24 -179.81(14) . . . . ?
B1 N5 C22 C21 4.0(3) . . . . ?
B1 N5 C22 C23 -179.33(16) . . . . ?
C38 C39 C40 C41 -0.3(3) . . . . ?
C38 C43 C42 C41 -1.3(3) . . . . ?
C39 C38 C43 C42 0.2(3) . . . . ?
C39 C40 C41 C42 -0.8(3) . . . . ?
C43 C38 C39 C40 0.6(3) . . . . ?
C43 C42 C41 C40 1.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cohen_shs_280_01102022_0m
_database_code_depnum_ccdc_archive 'CCDC 2211572'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2022-10-07 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-04-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H32 B N7 S2 Zn'
_chemical_formula_sum            'C37 H32 B N7 S2 Zn'
_chemical_formula_weight         714.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   16.2876(11)
_cell_length_b                   12.0580(8)
_cell_length_c                   17.5877(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.4370(10)
_cell_angle_gamma                90
_cell_volume                     3385.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9160
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1000 before and 0.0485 after correction.
The Ratio of minimum to maximum transmission is 0.9117.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43464
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.126
_diffrn_reflns_theta_min         1.557
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6469
_reflns_number_total             7493
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+2.1344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 B1(H1)
1.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00G(H00G), C00I(H00I), C00K(H00K), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00U(H00U), C00V(H00V), C00Z(H00Z), C010(H010),
 C011(H011), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01B(H01B), C01C(H01C)
1.c Idealised Me refined as rotating group:
 C00R(H00A,H00B,H00C), C00W(H00F,H00H,H00J), C00Y(H00L,H00M,H00N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.32497(2) 0.22472(2) 0.52984(2) 0.01249(5) Uani 1 1 d . . . . .
S1 S 0.21689(2) 0.14588(3) 0.44344(2) 0.01637(9) Uani 1 1 d . . . . .
S2 S 0.05211(2) 0.11848(4) 0.49592(2) 0.01935(9) Uani 1 1 d . . . . .
N1 N 0.50411(8) 0.22286(11) 0.53622(7) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.43232(8) 0.20511(11) 0.48166(7) 0.0138(3) Uani 1 1 d . . . . .
N3 N 0.44359(8) 0.39602(11) 0.58453(7) 0.0141(3) Uani 1 1 d . . . . .
N4 N 0.35870(8) 0.38650(11) 0.55586(7) 0.0135(3) Uani 1 1 d . . . . .
N5 N 0.45632(7) 0.22202(10) 0.66395(7) 0.0125(2) Uani 1 1 d . . . . .
N6 N 0.38544(8) 0.16216(10) 0.63488(7) 0.0130(2) Uani 1 1 d . . . . .
N7 N 0.18075(9) 0.22181(11) 0.57570(8) 0.0189(3) Uani 1 1 d . . . . .
C1 C 0.65769(10) 0.17999(16) 0.55984(10) 0.0224(3) Uani 1 1 d . . . . .
H00L H 0.676492 0.257357 0.563381 0.034 Uiso 1 1 calc R U . . .
H00M H 0.694866 0.135763 0.534325 0.034 Uiso 1 1 calc R U . . .
H00N H 0.659027 0.150842 0.612091 0.034 Uiso 1 1 calc R U . . .
C2 C 0.57009(9) 0.17390(13) 0.51361(9) 0.0164(3) Uani 1 1 d . . . . .
C3 C 0.54074(10) 0.12413(13) 0.44263(9) 0.0176(3) Uani 1 1 d . . . . .
H00P H 0.572474 0.083218 0.412380 0.021 Uiso 1 1 calc R U . . .
C4 C 0.45486(9) 0.14627(13) 0.42445(8) 0.0145(3) Uani 1 1 d . . . . .
C5 C 0.39518(9) 0.12106(13) 0.35174(8) 0.0152(3) Uani 1 1 d . . . . .
C6 C 0.40523(11) 0.02507(15) 0.31011(9) 0.0238(4) Uani 1 1 d . . . . .
H011 H 0.448812 -0.025732 0.329913 0.029 Uiso 1 1 calc R U . . .
C7 C 0.35164(13) 0.00372(17) 0.23980(10) 0.0330(4) Uani 1 1 d . . . . .
H018 H 0.358472 -0.061988 0.211907 0.040 Uiso 1 1 calc R U . . .
C8 C 0.28831(12) 0.07763(17) 0.21012(10) 0.0311(4) Uani 1 1 d . . . . .
H015 H 0.251828 0.062746 0.161983 0.037 Uiso 1 1 calc R U . . .
C9 C 0.27838(10) 0.17329(16) 0.25084(9) 0.0231(4) Uani 1 1 d . . . . .
H00V H 0.235101 0.224272 0.230535 0.028 Uiso 1 1 calc R U . . .
C10 C 0.33141(9) 0.19487(14) 0.32118(9) 0.0168(3) Uani 1 1 d . . . . .
H00D H 0.324186 0.260676 0.348823 0.020 Uiso 1 1 calc R U . . .
C11 C 0.55220(10) 0.54280(14) 0.62494(10) 0.0221(3) Uani 1 1 d . . . . .
H00F H 0.573732 0.509609 0.675853 0.033 Uiso 1 1 calc R U . . .
H00H H 0.552830 0.623792 0.629690 0.033 Uiso 1 1 calc R U . . .
H00J H 0.587569 0.520350 0.588574 0.033 Uiso 1 1 calc R U . . .
C12 C 0.46458(10) 0.50421(13) 0.59556(9) 0.0167(3) Uani 1 1 d . . . . .
C13 C 0.39262(10) 0.56610(13) 0.57412(9) 0.0178(3) Uani 1 1 d . . . . .
H00I H 0.388012 0.644566 0.575801 0.021 Uiso 1 1 calc R U . . .
C14 C 0.32773(10) 0.49054(13) 0.54938(8) 0.0147(3) Uani 1 1 d . . . . .
C15 C 0.23868(10) 0.51649(13) 0.52040(8) 0.0156(3) Uani 1 1 d . . . . .
C16 C 0.20576(10) 0.61529(14) 0.54344(9) 0.0199(3) Uani 1 1 d . . . . .
H00K H 0.240680 0.663665 0.578366 0.024 Uiso 1 1 calc R U . . .
C17 C 0.12256(11) 0.64326(14) 0.51574(10) 0.0231(4) Uani 1 1 d . . . . .
H00Q H 0.100946 0.710495 0.531957 0.028 Uiso 1 1 calc R U . . .
C18 C 0.07095(10) 0.57408(14) 0.46475(10) 0.0235(4) Uani 1 1 d . . . . .
H00Z H 0.014234 0.593918 0.445260 0.028 Uiso 1 1 calc R U . . .
C19 C 0.10271(10) 0.47560(14) 0.44238(10) 0.0231(4) Uani 1 1 d . . . . .
H010 H 0.067189 0.426942 0.408187 0.028 Uiso 1 1 calc R U . . .
C20 C 0.18583(10) 0.44722(14) 0.46935(9) 0.0181(3) Uani 1 1 d . . . . .
H00G H 0.206962 0.379833 0.452840 0.022 Uiso 1 1 calc R U . . .
C21 C 0.54811(10) 0.27210(14) 0.79038(9) 0.0190(3) Uani 1 1 d . . . . .
H00A H 0.600193 0.252255 0.773777 0.029 Uiso 1 1 calc R U . . .
H00B H 0.552475 0.252036 0.845036 0.029 Uiso 1 1 calc R U . . .
H00C H 0.538604 0.352119 0.784069 0.029 Uiso 1 1 calc R U . . .
C22 C 0.47651(9) 0.21092(13) 0.74198(8) 0.0143(3) Uani 1 1 d . . . . .
C23 C 0.41886(9) 0.14017(13) 0.76404(9) 0.0160(3) Uani 1 1 d . . . . .
H00O H 0.417533 0.115793 0.815149 0.019 Uiso 1 1 calc R U . . .
C24 C 0.36278(9) 0.11164(12) 0.69584(8) 0.0136(3) Uani 1 1 d . . . . .
C25 C 0.28959(9) 0.03767(13) 0.68601(9) 0.0150(3) Uani 1 1 d . . . . .
C26 C 0.24589(11) 0.02361(15) 0.74602(9) 0.0233(4) Uani 1 1 d . . . . .
H013 H 0.264225 0.060805 0.794001 0.028 Uiso 1 1 calc R U . . .
C27 C 0.17586(11) -0.04432(17) 0.73607(10) 0.0300(4) Uani 1 1 d . . . . .
H016 H 0.146448 -0.053427 0.777204 0.036 Uiso 1 1 calc R U . . .
C28 C 0.14872(11) -0.09885(15) 0.66645(10) 0.0261(4) Uani 1 1 d . . . . .
H014 H 0.100536 -0.144989 0.659632 0.031 Uiso 1 1 calc R U . . .
C29 C 0.19197(10) -0.08601(14) 0.60668(10) 0.0206(3) Uani 1 1 d . . . . .
H00U H 0.173339 -0.123380 0.558812 0.025 Uiso 1 1 calc R U . . .
C30 C 0.26227(10) -0.01888(13) 0.61645(9) 0.0160(3) Uani 1 1 d . . . . .
H00E H 0.292095 -0.011320 0.575473 0.019 Uiso 1 1 calc R U . . .
C31 C 0.15449(9) 0.16948(13) 0.51064(9) 0.0150(3) Uani 1 1 d . . . . .
C32 C 0.11898(11) 0.22337(14) 0.62016(10) 0.0231(4) Uani 1 1 d . . . . .
C33 C 0.12668(15) 0.27261(17) 0.69319(11) 0.0387(5) Uani 1 1 d . . . . .
H019 H 0.176832 0.309536 0.716697 0.046 Uiso 1 1 calc R U . . .
C34 C 0.05992(18) 0.2663(2) 0.73024(13) 0.0516(7) Uani 1 1 d . . . . .
H01C H 0.064395 0.299791 0.779794 0.062 Uiso 1 1 calc R U . . .
C35 C -0.01364(17) 0.2125(2) 0.69715(13) 0.0514(7) Uani 1 1 d . . . . .
H01B H -0.058439 0.209734 0.724428 0.062 Uiso 1 1 calc R U . . .
C36 C -0.02302(13) 0.16270(19) 0.62512(12) 0.0371(5) Uani 1 1 d . . . . .
H017 H -0.073325 0.125426 0.602495 0.044 Uiso 1 1 calc R U . . .
C37 C 0.04412(11) 0.16925(15) 0.58694(10) 0.0238(4) Uani 1 1 d . . . . .
B1 B 0.49864(11) 0.29230(14) 0.60869(10) 0.0142(3) Uani 1 1 d . . . . .
H1 H 0.556003 0.315285 0.635769 0.017 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S1 2.2915(4) . ?
Zn1 N2 2.1020(13) . ?
Zn1 N4 2.0536(13) . ?
Zn1 N6 2.0568(12) . ?
S1 C31 1.7284(16) . ?
S2 C31 1.7477(15) . ?
S2 C37 1.7427(17) . ?
N1 C2 1.353(2) . ?
N1 B1 1.542(2) . ?
N2 N1 1.3744(17) . ?
N2 C4 1.3406(19) . ?
N3 C12 1.353(2) . ?
N3 B1 1.548(2) . ?
N4 N3 1.3793(17) . ?
N4 C14 1.348(2) . ?
N5 C22 1.3529(19) . ?
N5 B1 1.550(2) . ?
N6 N5 1.3717(17) . ?
N6 C24 1.3467(19) . ?
N7 C31 1.302(2) . ?
N7 C32 1.391(2) . ?
C1 H00L 0.9800 . ?
C1 H00M 0.9800 . ?
C1 H00N 0.9800 . ?
C2 C1 1.497(2) . ?
C2 C3 1.382(2) . ?
C3 H00P 0.9500 . ?
C4 C3 1.397(2) . ?
C4 C5 1.476(2) . ?
C5 C6 1.396(2) . ?
C6 H011 0.9500 . ?
C6 C7 1.389(2) . ?
C7 H018 0.9500 . ?
C8 C7 1.385(3) . ?
C8 H015 0.9500 . ?
C9 C8 1.384(3) . ?
C9 H00V 0.9500 . ?
C10 C5 1.392(2) . ?
C10 C9 1.386(2) . ?
C10 H00D 0.9500 . ?
C11 H00F 0.9800 . ?
C11 H00H 0.9800 . ?
C11 H00J 0.9800 . ?
C12 C11 1.493(2) . ?
C12 C13 1.378(2) . ?
C13 H00I 0.9500 . ?
C13 C14 1.398(2) . ?
C15 C14 1.472(2) . ?
C16 C15 1.399(2) . ?
C16 H00K 0.9500 . ?
C16 C17 1.388(2) . ?
C17 H00Q 0.9500 . ?
C17 C18 1.381(2) . ?
C18 H00Z 0.9500 . ?
C18 C19 1.383(2) . ?
C19 H010 0.9500 . ?
C20 C15 1.392(2) . ?
C20 C19 1.386(2) . ?
C20 H00G 0.9500 . ?
C21 H00A 0.9800 . ?
C21 H00B 0.9800 . ?
C21 H00C 0.9800 . ?
C21 C22 1.495(2) . ?
C23 C22 1.380(2) . ?
C23 H00O 0.9500 . ?
C24 C23 1.399(2) . ?
C25 C24 1.471(2) . ?
C25 C26 1.395(2) . ?
C25 C30 1.394(2) . ?
C26 H013 0.9500 . ?
C26 C27 1.387(2) . ?
C27 H016 0.9500 . ?
C28 C27 1.383(3) . ?
C28 H014 0.9500 . ?
C29 C28 1.385(2) . ?
C29 H00U 0.9500 . ?
C30 C29 1.385(2) . ?
C30 H00E 0.9500 . ?
C32 C33 1.398(2) . ?
C32 C37 1.404(3) . ?
C33 H019 0.9500 . ?
C33 C34 1.376(3) . ?
C34 H01C 0.9500 . ?
C35 C34 1.385(4) . ?
C35 H01B 0.9500 . ?
C36 C35 1.383(3) . ?
C36 H017 0.9500 . ?
C37 C36 1.394(2) . ?
B1 H1 1.0000 . ?

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 Zn1 S1 106.09(4) . . ?
N4 Zn1 S1 132.71(4) . . ?
N4 Zn1 N2 89.40(5) . . ?
N4 Zn1 N6 95.10(5) . . ?
N6 Zn1 S1 127.70(4) . . ?
N6 Zn1 N2 91.86(5) . . ?
C31 S1 Zn1 87.52(5) . . ?
C37 S2 C31 89.03(8) . . ?
N2 N1 B1 118.75(12) . . ?
C2 N1 N2 110.00(12) . . ?
C2 N1 B1 131.24(13) . . ?
N1 N2 Zn1 111.19(9) . . ?
C4 N2 Zn1 137.35(10) . . ?
C4 N2 N1 106.55(12) . . ?
N4 N3 B1 121.14(12) . . ?
C12 N3 N4 109.82(12) . . ?
C12 N3 B1 128.56(13) . . ?
N3 N4 Zn1 111.40(9) . . ?
C14 N4 Zn1 141.80(10) . . ?
C14 N4 N3 106.53(12) . . ?
N6 N5 B1 120.00(11) . . ?
C22 N5 N6 110.08(12) . . ?
C22 N5 B1 129.88(13) . . ?
N5 N6 Zn1 111.07(9) . . ?
C24 N6 Zn1 136.30(10) . . ?
C24 N6 N5 106.53(11) . . ?
C31 N7 C32 110.62(14) . . ?
H00L C1 H00M 109.5 . . ?
H00L C1 H00N 109.5 . . ?
H00M C1 H00N 109.5 . . ?
C2 C1 H00L 109.5 . . ?
C2 C1 H00M 109.5 . . ?
C2 C1 H00N 109.5 . . ?
N1 C2 C1 123.07(14) . . ?
N1 C2 C3 107.60(13) . . ?
C3 C2 C1 129.31(15) . . ?
C2 C3 H00P 127.0 . . ?
C2 C3 C4 105.96(14) . . ?
C4 C3 H00P 127.0 . . ?
N2 C4 C3 109.88(13) . . ?
N2 C4 C5 121.86(14) . . ?
C3 C4 C5 128.04(14) . . ?
C6 C5 C4 119.96(14) . . ?
C10 C5 C4 121.03(14) . . ?
C10 C5 C6 118.91(14) . . ?
C5 C6 H011 119.9 . . ?
C7 C6 C5 120.14(16) . . ?
C7 C6 H011 119.9 . . ?
C6 C7 H018 119.8 . . ?
C8 C7 C6 120.40(17) . . ?
C8 C7 H018 119.8 . . ?
C7 C8 H015 120.1 . . ?
C9 C8 C7 119.74(16) . . ?
C9 C8 H015 120.1 . . ?
C8 C9 H00V 119.9 . . ?
C8 C9 C10 120.15(16) . . ?
C10 C9 H00V 119.9 . . ?
C5 C10 H00D 119.7 . . ?
C9 C10 C5 120.65(15) . . ?
C9 C10 H00D 119.7 . . ?
H00F C11 H00H 109.5 . . ?
H00F C11 H00J 109.5 . . ?
H00H C11 H00J 109.5 . . ?
C12 C11 H00F 109.5 . . ?
C12 C11 H00H 109.5 . . ?
C12 C11 H00J 109.5 . . ?
N3 C12 C11 123.19(14) . . ?
N3 C12 C13 107.82(14) . . ?
C13 C12 C11 128.98(15) . . ?
C12 C13 H00I 126.8 . . ?
C12 C13 C14 106.37(14) . . ?
C14 C13 H00I 126.8 . . ?
N4 C14 C13 109.45(13) . . ?
N4 C14 C15 123.59(14) . . ?
C13 C14 C15 126.96(14) . . ?
C16 C15 C14 119.24(14) . . ?
C20 C15 C14 122.44(14) . . ?
C20 C15 C16 118.31(14) . . ?
C15 C16 H00K 119.7 . . ?
C17 C16 C15 120.60(15) . . ?
C17 C16 H00K 119.7 . . ?
C16 C17 H00Q 119.8 . . ?
C18 C17 C16 120.49(16) . . ?
C18 C17 H00Q 119.8 . . ?
C17 C18 H00Z 120.3 . . ?
C17 C18 C19 119.30(16) . . ?
C19 C18 H00Z 120.3 . . ?
C18 C19 H010 119.7 . . ?
C18 C19 C20 120.64(16) . . ?
C20 C19 H010 119.7 . . ?
C15 C20 H00G 119.7 . . ?
C19 C20 C15 120.64(15) . . ?
C19 C20 H00G 119.7 . . ?
H00A C21 H00B 109.5 . . ?
H00A C21 H00C 109.5 . . ?
H00B C21 H00C 109.5 . . ?
C22 C21 H00A 109.5 . . ?
C22 C21 H00B 109.5 . . ?
C22 C21 H00C 109.5 . . ?
N5 C22 C21 122.28(14) . . ?
N5 C22 C23 107.72(13) . . ?
C23 C22 C21 129.96(14) . . ?
C22 C23 H00O 127.0 . . ?
C22 C23 C24 106.01(13) . . ?
C24 C23 H00O 127.0 . . ?
N6 C24 C23 109.64(13) . . ?
N6 C24 C25 121.62(13) . . ?
C23 C24 C25 128.74(14) . . ?
C26 C25 C24 120.52(14) . . ?
C30 C25 C24 120.64(14) . . ?
C30 C25 C26 118.84(14) . . ?
C25 C26 H013 119.8 . . ?
C27 C26 C25 120.43(16) . . ?
C27 C26 H013 119.8 . . ?
C26 C27 H016 119.9 . . ?
C28 C27 C26 120.21(16) . . ?
C28 C27 H016 119.9 . . ?
C27 C28 H014 120.1 . . ?
C27 C28 C29 119.83(16) . . ?
C29 C28 H014 120.1 . . ?
C28 C29 H00U 119.9 . . ?
C30 C29 C28 120.23(15) . . ?
C30 C29 H00U 119.9 . . ?
C25 C30 H00E 119.8 . . ?
C29 C30 C25 120.46(15) . . ?
C29 C30 H00E 119.8 . . ?
S1 C31 S2 120.92(9) . . ?
N7 C31 S1 123.05(12) . . ?
N7 C31 S2 115.99(12) . . ?
N7 C32 C33 125.38(18) . . ?
N7 C32 C37 115.15(14) . . ?
C33 C32 C37 119.47(18) . . ?
C32 C33 H019 120.8 . . ?
C34 C33 C32 118.5(2) . . ?
C34 C33 H019 120.8 . . ?
C33 C34 H01C 119.1 . . ?
C33 C34 C35 121.7(2) . . ?
C35 C34 H01C 119.1 . . ?
C34 C35 H01B 119.4 . . ?
C36 C35 C34 121.2(2) . . ?
C36 C35 H01B 119.4 . . ?
C35 C36 H017 121.2 . . ?
C35 C36 C37 117.5(2) . . ?
C37 C36 H017 121.2 . . ?
C32 C37 S2 109.18(12) . . ?
C36 C37 S2 129.13(16) . . ?
C36 C37 C32 121.68(17) . . ?
N1 B1 N3 109.69(12) . . ?
N1 B1 N5 109.09(12) . . ?
N1 B1 H1 110.0 . . ?
N3 B1 N5 107.96(12) . . ?
N3 B1 H1 110.0 . . ?
N5 B1 H1 110.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 S1 C31 S2 -173.39(9) . . . . ?
Zn1 S1 C31 N7 4.08(13) . . . . ?
Zn1 N2 N1 C2 158.73(10) . . . . ?
Zn1 N2 N1 B1 -22.16(15) . . . . ?
Zn1 N2 C4 C3 -150.41(12) . . . . ?
Zn1 N2 C4 C5 34.6(2) . . . . ?
Zn1 N4 N3 C12 175.45(10) . . . . ?
Zn1 N4 N3 B1 -11.80(15) . . . . ?
Zn1 N4 C14 C13 -173.34(12) . . . . ?
Zn1 N4 C14 C15 6.7(3) . . . . ?
Zn1 N6 N5 C22 156.01(10) . . . . ?
Zn1 N6 N5 B1 -21.85(15) . . . . ?
Zn1 N6 C24 C23 -148.03(12) . . . . ?
Zn1 N6 C24 C25 32.8(2) . . . . ?
S2 C37 C36 C35 -178.65(16) . . . . ?
N1 N2 C4 C3 1.14(17) . . . . ?
N1 N2 C4 C5 -173.80(13) . . . . ?
N1 C2 C3 C4 0.20(18) . . . . ?
N2 N1 C2 C1 178.76(14) . . . . ?
N2 N1 C2 C3 0.50(17) . . . . ?
N2 N1 B1 N3 -43.96(17) . . . . ?
N2 N1 B1 N5 74.09(16) . . . . ?
N2 C4 C3 C2 -0.85(18) . . . . ?
N2 C4 C5 C6 -151.50(15) . . . . ?
N2 C4 C5 C10 32.3(2) . . . . ?
N3 N4 C14 C13 -0.21(16) . . . . ?
N3 N4 C14 C15 179.81(13) . . . . ?
N3 C12 C13 C14 -0.31(17) . . . . ?
N4 N3 C12 C11 -178.98(13) . . . . ?
N4 N3 C12 C13 0.19(17) . . . . ?
N4 N3 B1 N1 67.87(16) . . . . ?
N4 N3 B1 N5 -50.88(17) . . . . ?
N5 N6 C24 C23 0.56(16) . . . . ?
N5 N6 C24 C25 -178.63(13) . . . . ?
N6 N5 C22 C21 -176.35(13) . . . . ?
N6 N5 C22 C23 1.52(17) . . . . ?
N6 N5 B1 N1 -45.36(17) . . . . ?
N6 N5 B1 N3 73.78(16) . . . . ?
N6 C24 C23 C22 0.34(17) . . . . ?
N7 C32 C33 C34 -179.49(18) . . . . ?
N7 C32 C37 S2 -1.53(18) . . . . ?
N7 C32 C37 C36 179.15(16) . . . . ?
C1 C2 C3 C4 -177.92(16) . . . . ?
C2 N1 B1 N3 134.93(16) . . . . ?
C2 N1 B1 N5 -107.01(17) . . . . ?
C3 C4 C5 C6 34.5(2) . . . . ?
C3 C4 C5 C10 -141.63(17) . . . . ?
C4 N2 N1 C2 -1.02(16) . . . . ?
C4 N2 N1 B1 178.09(13) . . . . ?
C4 C5 C6 C7 -176.91(16) . . . . ?
C5 C4 C3 C2 173.70(15) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C5 C10 C9 C8 0.0(3) . . . . ?
C9 C8 C7 C6 -0.1(3) . . . . ?
C9 C10 C5 C4 176.60(15) . . . . ?
C9 C10 C5 C6 0.4(2) . . . . ?
C10 C5 C6 C7 -0.7(3) . . . . ?
C10 C9 C8 C7 -0.2(3) . . . . ?
C11 C12 C13 C14 178.79(15) . . . . ?
C12 N3 B1 N1 -120.86(16) . . . . ?
C12 N3 B1 N5 120.38(16) . . . . ?
C12 C13 C14 N4 0.33(17) . . . . ?
C12 C13 C14 C15 -179.69(14) . . . . ?
C14 N4 N3 C12 0.01(16) . . . . ?
C14 N4 N3 B1 172.76(13) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
C15 C20 C19 C18 1.0(3) . . . . ?
C16 C15 C14 N4 154.48(15) . . . . ?
C16 C15 C14 C13 -25.5(2) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C17 C16 C15 C14 178.54(15) . . . . ?
C17 C16 C15 C20 -0.2(2) . . . . ?
C17 C18 C19 C20 -1.3(3) . . . . ?
C19 C20 C15 C14 -178.88(15) . . . . ?
C19 C20 C15 C16 -0.2(2) . . . . ?
C20 C15 C14 N4 -26.8(2) . . . . ?
C20 C15 C14 C13 153.18(16) . . . . ?
C22 N5 B1 N1 137.26(15) . . . . ?
C22 N5 B1 N3 -103.60(17) . . . . ?
C24 N6 N5 C22 -1.29(16) . . . . ?
C24 N6 N5 B1 -179.14(13) . . . . ?
C24 C23 C22 N5 -1.12(17) . . . . ?
C24 C23 C22 C21 176.52(15) . . . . ?
C24 C25 C26 C27 178.63(16) . . . . ?
C24 C25 C30 C29 -178.19(14) . . . . ?
C25 C24 C23 C22 179.46(15) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C25 C30 C29 C28 -0.9(2) . . . . ?
C26 C25 C24 N6 -152.77(15) . . . . ?
C26 C25 C24 C23 28.2(2) . . . . ?
C26 C25 C30 C29 1.3(2) . . . . ?
C29 C28 C27 C26 0.4(3) . . . . ?
C30 C25 C24 N6 26.7(2) . . . . ?
C30 C25 C24 C23 -152.31(16) . . . . ?
C30 C25 C26 C27 -0.9(3) . . . . ?
C30 C29 C28 C27 0.1(3) . . . . ?
C31 S2 C37 C32 1.59(13) . . . . ?
C31 S2 C37 C36 -179.16(18) . . . . ?
C31 N7 C32 C33 179.91(17) . . . . ?
C31 N7 C32 C37 0.5(2) . . . . ?
C32 N7 C31 S1 -176.75(11) . . . . ?
C32 N7 C31 S2 0.84(17) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C32 C37 C36 C35 0.5(3) . . . . ?
C33 C32 C37 S2 179.00(14) . . . . ?
C33 C32 C37 C36 -0.3(3) . . . . ?
C36 C35 C34 C33 -0.1(4) . . . . ?
C37 S2 C31 S1 176.17(10) . . . . ?
C37 S2 C31 N7 -1.47(13) . . . . ?
C37 C32 C33 C34 -0.1(3) . . . . ?
C37 C36 C35 C34 -0.3(3) . . . . ?
B1 N1 C2 C1 -0.2(3) . . . . ?
B1 N1 C2 C3 -178.47(15) . . . . ?
B1 N3 C12 C11 9.0(2) . . . . ?
B1 N3 C12 C13 -171.86(14) . . . . ?
B1 N5 C22 C21 1.2(2) . . . . ?
B1 N5 C22 C23 179.09(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_trip_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2211571'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2022-10-07 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-04-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 B N7 S Zn'
_chemical_formula_sum            'C38 H34 B N7 S Zn'
_chemical_formula_weight         696.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0736(3)
_cell_length_b                   12.1394(4)
_cell_length_c                   12.7540(4)
_cell_angle_alpha                103.5020(10)
_cell_angle_beta                 112.5280(10)
_cell_angle_gamma                92.3260(10)
_cell_volume                     1661.25(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0623 before and 0.0411 after correction.
The Ratio of minimum to maximum transmission is 0.9427.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24789
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.722
_diffrn_reflns_theta_min         2.497
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6567
_reflns_number_total             6997
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+0.9142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 B019(H019)
1.b Aromatic/amide H refined with riding coordinates:
 N008(H008), C00D(H00D), C00E(H00E), C00G(H00G), C00H(H00H), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C01A(H01D), C01B(H01E), C01C(H01F)
1.c Idealised Me refined as rotating group:
 C00I(H00A,H00B,H00C), C00X(H00F,H00I,H00J), C013(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.70577(2) 0.65572(2) 0.38673(2) 0.01488(6) Uani 1 1 d . . . . .
S1 S 0.71481(3) 0.84247(3) 0.47176(3) 0.01856(8) Uani 1 1 d . . . . .
N1 N 0.77142(10) 0.43201(10) 0.36328(10) 0.0156(2) Uani 1 1 d . . . . .
N2 N 0.79240(10) 0.52959(10) 0.45372(10) 0.0155(2) Uani 1 1 d . . . . .
N3 N 0.55057(11) 0.44077(10) 0.25369(10) 0.0165(2) Uani 1 1 d . . . . .
N4 N 0.54401(10) 0.54794(10) 0.31472(10) 0.0164(2) Uani 1 1 d . . . . .
N5 N 0.70197(11) 0.50359(10) 0.17971(10) 0.0166(2) Uani 1 1 d . . . . .
N6 N 0.75778(11) 0.61282(10) 0.24597(10) 0.0163(2) Uani 1 1 d . . . . .
N7 N 0.49421(11) 0.90379(11) 0.35709(11) 0.0204(3) Uani 1 1 d . . . . .
H008 H 0.476354 0.908220 0.416927 0.024 Uiso 1 1 calc R U . . .
C1 C 0.83456(14) 0.23687(12) 0.33062(14) 0.0224(3) Uani 1 1 d . . . . .
H00F H 0.755378 0.193863 0.301625 0.034 Uiso 1 1 calc R U . . .
H00I H 0.893743 0.197383 0.376542 0.034 Uiso 1 1 calc R U . . .
H00J H 0.852276 0.244964 0.265342 0.034 Uiso 1 1 calc R U . . .
C2 C 0.83810(13) 0.35309(12) 0.40616(13) 0.0174(3) Uani 1 1 d . . . . .
C3 C 0.90308(13) 0.39930(12) 0.52539(13) 0.0188(3) Uani 1 1 d . . . . .
H00H H 0.956959 0.364537 0.577487 0.023 Uiso 1 1 calc R U . . .
C4 C 0.87198(12) 0.50907(12) 0.55273(12) 0.0160(3) Uani 1 1 d . . . . .
C5 C 0.91245(12) 0.59048(12) 0.67045(12) 0.0175(3) Uani 1 1 d . . . . .
C6 C 0.99589(15) 0.56234(15) 0.76823(14) 0.0289(4) Uani 1 1 d . . . . .
H014 H 1.027513 0.494014 0.757608 0.035 Uiso 1 1 calc R U . . .
C7 C 1.03233(16) 0.63456(17) 0.88078(15) 0.0361(4) Uani 1 1 d . . . . .
H01F H 1.087849 0.614200 0.944772 0.043 Uiso 1 1 calc R U . . .
C8 C 0.98666(15) 0.73683(15) 0.89862(14) 0.0290(4) Uani 1 1 d . . . . .
H015 H 1.011032 0.785105 0.974247 0.035 Uiso 1 1 calc R U . . .
C9 C 0.90438(15) 0.76647(13) 0.80279(14) 0.0261(3) Uani 1 1 d . . . . .
H00Q H 0.873698 0.835258 0.813957 0.031 Uiso 1 1 calc R U . . .
C10 C 0.86729(14) 0.69368(13) 0.68958(13) 0.0218(3) Uani 1 1 d . . . . .
H00T H 0.811578 0.714299 0.625891 0.026 Uiso 1 1 calc R U . . .
C11 C 0.42449(14) 0.24840(12) 0.14747(13) 0.0223(3) Uani 1 1 d . . . . .
H00A H 0.414392 0.244862 0.068282 0.033 Uiso 1 1 calc R U . . .
H00B H 0.352877 0.209556 0.146090 0.033 Uiso 1 1 calc R U . . .
H00C H 0.492939 0.212188 0.183719 0.033 Uiso 1 1 calc R U . . .
C12 C 0.44519(13) 0.37112(12) 0.21666(12) 0.0175(3) Uani 1 1 d . . . . .
C13 C 0.36769(13) 0.43420(13) 0.25334(12) 0.0189(3) Uani 1 1 d . . . . .
H00E H 0.288320 0.409038 0.239609 0.023 Uiso 1 1 calc R U . . .
C14 C 0.43276(13) 0.54348(12) 0.31529(12) 0.0166(3) Uani 1 1 d . . . . .
C15 C 0.39040(13) 0.64221(12) 0.37398(13) 0.0183(3) Uani 1 1 d . . . . .
C16 C 0.27955(14) 0.67396(13) 0.31020(14) 0.0224(3) Uani 1 1 d . . . . .
H00Y H 0.234189 0.632966 0.232294 0.027 Uiso 1 1 calc R U . . .
C17 C 0.23669(15) 0.76640(14) 0.36247(16) 0.0272(3) Uani 1 1 d . . . . .
H016 H 0.163351 0.787623 0.319278 0.033 Uiso 1 1 calc R U . . .
C18 C 0.30312(16) 0.82669(14) 0.47864(16) 0.0298(4) Uani 1 1 d . . . . .
H012 H 0.274800 0.888930 0.513388 0.036 Uiso 1 1 calc R U . . .
C19 C 0.41229(17) 0.79442(14) 0.54366(15) 0.0284(4) Uani 1 1 d . . . . .
H01E H 0.456386 0.834758 0.622031 0.034 Uiso 1 1 calc R U . . .
C20 C 0.45588(14) 0.70195(13) 0.49193(13) 0.0226(3) Uani 1 1 d . . . . .
H00U H 0.528462 0.680088 0.535925 0.027 Uiso 1 1 calc R U . . .
C21 C 0.63306(16) 0.37754(14) -0.02559(13) 0.0280(3) Uani 1 1 d . . . . .
H01A H 0.677040 0.316233 -0.004959 0.042 Uiso 1 1 calc R U . . .
H01B H 0.631545 0.385456 -0.099261 0.042 Uiso 1 1 calc R U . . .
H01C H 0.551603 0.360876 -0.032897 0.042 Uiso 1 1 calc R U . . .
C22 C 0.69373(13) 0.48658(13) 0.06834(12) 0.0197(3) Uani 1 1 d . . . . .
C23 C 0.74900(13) 0.58578(13) 0.06228(13) 0.0206(3) Uani 1 1 d . . . . .
H00G H 0.757940 0.598914 -0.003223 0.025 Uiso 1 1 calc R U . . .
C24 C 0.78870(12) 0.66228(12) 0.17458(12) 0.0170(3) Uani 1 1 d . . . . .
C25 C 0.86260(12) 0.77598(12) 0.21589(13) 0.0168(3) Uani 1 1 d . . . . .
C26 C 0.86882(13) 0.83166(13) 0.13305(13) 0.0217(3) Uani 1 1 d . . . . .
H00P H 0.822815 0.798429 0.053201 0.026 Uiso 1 1 calc R U . . .
C27 C 0.94261(14) 0.93552(14) 0.16864(14) 0.0244(3) Uani 1 1 d . . . . .
H018 H 0.944899 0.971908 0.112759 0.029 Uiso 1 1 calc R U . . .
C28 C 1.01316(13) 0.98546(13) 0.28744(14) 0.0216(3) Uani 1 1 d . . . . .
H00S H 1.063143 1.054854 0.311268 0.026 Uiso 1 1 calc R U . . .
C29 C 1.00851(13) 0.93106(13) 0.37031(13) 0.0191(3) Uani 1 1 d . . . . .
H00V H 1.056272 0.963830 0.449868 0.023 Uiso 1 1 calc R U . . .
C30 C 0.93282(12) 0.82769(12) 0.33525(12) 0.0170(3) Uani 1 1 d . . . . .
H00D H 0.929029 0.792869 0.391695 0.020 Uiso 1 1 calc R U . . .
C31 C 0.60158(13) 0.87490(12) 0.35075(13) 0.0181(3) Uani 1 1 d . . . . .
C32 C 0.59941(14) 0.88032(13) 0.24434(14) 0.0222(3) Uani 1 1 d . . . . .
H010 H 0.661399 0.866973 0.218775 0.027 Uiso 1 1 calc R U . . .
C33 C 0.48418(14) 0.91032(12) 0.17908(13) 0.0202(3) Uani 1 1 d . . . . .
C34 C 0.42630(16) 0.92272(14) 0.06449(14) 0.0270(3) Uani 1 1 d . . . . .
H00Z H 0.466349 0.913696 0.014273 0.032 Uiso 1 1 calc R U . . .
C35 C 0.30958(16) 0.94841(13) 0.02727(14) 0.0282(4) Uani 1 1 d . . . . .
H017 H 0.270580 0.955628 -0.048855 0.034 Uiso 1 1 calc R U . . .
C36 C 0.24909(14) 0.96375(13) 0.10262(14) 0.0262(3) Uani 1 1 d . . . . .
H01D H 0.170697 0.981833 0.075737 0.031 Uiso 1 1 calc R U . . .
C37 C 0.30296(14) 0.95268(14) 0.21602(15) 0.0248(3) Uani 1 1 d . . . . .
H011 H 0.262696 0.963659 0.266076 0.030 Uiso 1 1 calc R U . . .
C38 C 0.42038(13) 0.92434(12) 0.25248(13) 0.0187(3) Uani 1 1 d . . . . .
B1 B 0.66943(14) 0.41693(13) 0.23948(14) 0.0166(3) Uani 1 1 d . . . . .
H019 H 0.659076 0.338601 0.190809 0.020 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S1 2.2513(4) . ?
Zn1 N2 2.0554(12) . ?
Zn1 N4 2.0559(12) . ?
Zn1 N6 2.0839(12) . ?
S1 C31 1.7654(15) . ?
N1 C2 1.3547(18) . ?
N1 B1 1.5491(19) . ?
N2 N1 1.3826(16) . ?
N2 C4 1.3477(18) . ?
N3 C12 1.3499(18) . ?
N3 B1 1.544(2) . ?
N4 N3 1.3738(16) . ?
N4 C14 1.3449(18) . ?
N5 C22 1.3502(19) . ?
N5 B1 1.5533(19) . ?
N6 N5 1.3763(16) . ?
N6 C24 1.3514(18) . ?
N7 H008 0.8600 . ?
N7 C31 1.3834(19) . ?
N7 C38 1.3781(19) . ?
C1 H00F 0.9600 . ?
C1 H00I 0.9600 . ?
C1 H00J 0.9600 . ?
C2 C1 1.500(2) . ?
C3 C2 1.376(2) . ?
C3 H00H 0.9300 . ?
C3 C4 1.401(2) . ?
C5 C4 1.475(2) . ?
C5 C6 1.397(2) . ?
C5 C10 1.393(2) . ?
C6 H014 0.9300 . ?
C6 C7 1.386(2) . ?
C7 H01F 0.9300 . ?
C8 C7 1.385(3) . ?
C8 H015 0.9300 . ?
C9 C8 1.383(2) . ?
C9 H00Q 0.9300 . ?
C9 C10 1.394(2) . ?
C10 H00T 0.9300 . ?
C11 H00A 0.9600 . ?
C11 H00B 0.9600 . ?
C11 H00C 0.9600 . ?
C12 C11 1.499(2) . ?
C12 C13 1.381(2) . ?
C13 H00E 0.9300 . ?
C14 C13 1.397(2) . ?
C14 C15 1.477(2) . ?
C15 C16 1.398(2) . ?
C15 C20 1.395(2) . ?
C16 H00Y 0.9300 . ?
C16 C17 1.391(2) . ?
C17 H016 0.9300 . ?
C18 C17 1.382(3) . ?
C18 H012 0.9300 . ?
C18 C19 1.391(3) . ?
C19 H01E 0.9300 . ?
C20 C19 1.393(2) . ?
C20 H00U 0.9300 . ?
C21 H01A 0.9600 . ?
C21 H01B 0.9600 . ?
C21 H01C 0.9600 . ?
C22 C21 1.494(2) . ?
C23 C22 1.385(2) . ?
C23 H00G 0.9300 . ?
C23 C24 1.400(2) . ?
C24 C25 1.4761(19) . ?
C25 C26 1.403(2) . ?
C26 H00P 0.9300 . ?
C26 C27 1.386(2) . ?
C27 H018 0.9300 . ?
C28 C27 1.389(2) . ?
C28 H00S 0.9300 . ?
C28 C29 1.387(2) . ?
C29 H00V 0.9300 . ?
C30 C25 1.397(2) . ?
C30 C29 1.393(2) . ?
C30 H00D 0.9300 . ?
C31 C32 1.364(2) . ?
C32 H010 0.9300 . ?
C33 C32 1.434(2) . ?
C33 C34 1.405(2) . ?
C33 C38 1.410(2) . ?
C34 H00Z 0.9300 . ?
C34 C35 1.379(2) . ?
C35 H017 0.9300 . ?
C35 C36 1.399(3) . ?
C36 H01D 0.9300 . ?
C37 C36 1.382(2) . ?
C37 H011 0.9300 . ?
C38 C37 1.398(2) . ?
B1 H019 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 S1 131.31(3) . . ?
N2 Zn1 N4 89.32(5) . . ?
N2 Zn1 N6 90.57(5) . . ?
N4 Zn1 S1 120.12(3) . . ?
N4 Zn1 N6 99.22(5) . . ?
N6 Zn1 S1 118.22(3) . . ?
C31 S1 Zn1 97.86(5) . . ?
N2 N1 B1 121.08(11) . . ?
C2 N1 N2 109.69(11) . . ?
C2 N1 B1 128.49(12) . . ?
N1 N2 Zn1 109.89(8) . . ?
C4 N2 Zn1 143.13(10) . . ?
C4 N2 N1 106.59(11) . . ?
N4 N3 B1 119.16(11) . . ?
C12 N3 N4 110.20(11) . . ?
C12 N3 B1 130.63(12) . . ?
N3 N4 Zn1 112.75(8) . . ?
C14 N4 Zn1 140.56(10) . . ?
C14 N4 N3 106.36(11) . . ?
N6 N5 B1 119.83(11) . . ?
C22 N5 N6 110.50(11) . . ?
C22 N5 B1 129.39(12) . . ?
N5 N6 Zn1 107.98(8) . . ?
C24 N6 Zn1 140.27(10) . . ?
C24 N6 N5 106.21(11) . . ?
C31 N7 H008 125.3 . . ?
C38 N7 H008 125.3 . . ?
C38 N7 C31 109.31(12) . . ?
H00F C1 H00I 109.5 . . ?
H00F C1 H00J 109.5 . . ?
H00I C1 H00J 109.5 . . ?
C2 C1 H00F 109.5 . . ?
C2 C1 H00I 109.5 . . ?
C2 C1 H00J 109.5 . . ?
N1 C2 C1 122.97(13) . . ?
N1 C2 C3 107.89(12) . . ?
C3 C2 C1 129.13(13) . . ?
C2 C3 H00H 126.8 . . ?
C2 C3 C4 106.41(13) . . ?
C4 C3 H00H 126.8 . . ?
N2 C4 C3 109.41(12) . . ?
N2 C4 C5 123.34(13) . . ?
C3 C4 C5 127.19(13) . . ?
C6 C5 C4 119.43(13) . . ?
C10 C5 C4 122.61(13) . . ?
C10 C5 C6 117.91(14) . . ?
C5 C6 H014 119.5 . . ?
C7 C6 C5 121.08(16) . . ?
C7 C6 H014 119.5 . . ?
C6 C7 H01F 119.8 . . ?
C8 C7 C6 120.45(16) . . ?
C8 C7 H01F 119.8 . . ?
C7 C8 H015 120.3 . . ?
C9 C8 C7 119.32(15) . . ?
C9 C8 H015 120.3 . . ?
C8 C9 H00Q 119.9 . . ?
C8 C9 C10 120.29(15) . . ?
C10 C9 H00Q 119.9 . . ?
C5 C10 C9 120.96(15) . . ?
C5 C10 H00T 119.5 . . ?
C9 C10 H00T 119.5 . . ?
H00A C11 H00B 109.5 . . ?
H00A C11 H00C 109.5 . . ?
H00B C11 H00C 109.5 . . ?
C12 C11 H00A 109.5 . . ?
C12 C11 H00B 109.5 . . ?
C12 C11 H00C 109.5 . . ?
N3 C12 C11 122.76(13) . . ?
N3 C12 C13 107.64(12) . . ?
C13 C12 C11 129.60(13) . . ?
C12 C13 H00E 127.0 . . ?
C12 C13 C14 106.02(13) . . ?
C14 C13 H00E 127.0 . . ?
N4 C14 C13 109.76(13) . . ?
N4 C14 C15 123.12(12) . . ?
C13 C14 C15 127.12(13) . . ?
C16 C15 C14 118.80(13) . . ?
C20 C15 C14 121.86(14) . . ?
C20 C15 C16 119.31(14) . . ?
C15 C16 H00Y 119.8 . . ?
C17 C16 C15 120.45(15) . . ?
C17 C16 H00Y 119.8 . . ?
C16 C17 H016 120.0 . . ?
C18 C17 C16 119.96(16) . . ?
C18 C17 H016 120.0 . . ?
C17 C18 H012 120.0 . . ?
C17 C18 C19 120.08(15) . . ?
C19 C18 H012 120.0 . . ?
C18 C19 H01E 119.8 . . ?
C18 C19 C20 120.31(16) . . ?
C20 C19 H01E 119.8 . . ?
C15 C20 H00U 120.1 . . ?
C19 C20 C15 119.85(15) . . ?
C19 C20 H00U 120.1 . . ?
H01A C21 H01B 109.5 . . ?
H01A C21 H01C 109.5 . . ?
H01B C21 H01C 109.5 . . ?
C22 C21 H01A 109.5 . . ?
C22 C21 H01B 109.5 . . ?
C22 C21 H01C 109.5 . . ?
N5 C22 C21 122.88(13) . . ?
N5 C22 C23 107.45(13) . . ?
C23 C22 C21 129.66(14) . . ?
C22 C23 H00G 126.9 . . ?
C22 C23 C24 106.19(13) . . ?
C24 C23 H00G 126.9 . . ?
N6 C24 C23 109.59(12) . . ?
N6 C24 C25 123.28(12) . . ?
C23 C24 C25 126.92(13) . . ?
C26 C25 C24 119.43(13) . . ?
C30 C25 C24 122.09(13) . . ?
C30 C25 C26 118.37(13) . . ?
C25 C26 H00P 119.6 . . ?
C27 C26 C25 120.88(14) . . ?
C27 C26 H00P 119.6 . . ?
C26 C27 H018 119.9 . . ?
C26 C27 C28 120.25(14) . . ?
C28 C27 H018 119.9 . . ?
C27 C28 H00S 120.2 . . ?
C29 C28 C27 119.51(14) . . ?
C29 C28 H00S 120.2 . . ?
C28 C29 H00V 119.7 . . ?
C28 C29 C30 120.50(14) . . ?
C30 C29 H00V 119.7 . . ?
C25 C30 H00D 119.8 . . ?
C29 C30 C25 120.47(13) . . ?
C29 C30 H00D 119.8 . . ?
N7 C31 S1 119.97(11) . . ?
C32 C31 S1 131.07(12) . . ?
C32 C31 N7 108.93(13) . . ?
C31 C32 H010 126.2 . . ?
C31 C32 C33 107.57(13) . . ?
C33 C32 H010 126.2 . . ?
C34 C33 C32 134.56(15) . . ?
C34 C33 C38 118.65(14) . . ?
C38 C33 C32 106.74(13) . . ?
C33 C34 H00Z 120.3 . . ?
C35 C34 C33 119.35(15) . . ?
C35 C34 H00Z 120.3 . . ?
C34 C35 H017 119.6 . . ?
C34 C35 C36 120.81(15) . . ?
C36 C35 H017 119.6 . . ?
C35 C36 H01D 119.2 . . ?
C37 C36 C35 121.62(15) . . ?
C37 C36 H01D 119.2 . . ?
C36 C37 H011 121.3 . . ?
C36 C37 C38 117.33(15) . . ?
C38 C37 H011 121.3 . . ?
N7 C38 C33 107.41(13) . . ?
N7 C38 C37 130.37(14) . . ?
C37 C38 C33 122.21(14) . . ?
N1 B1 N5 109.83(11) . . ?
N1 B1 H019 109.8 . . ?
N3 B1 N1 108.61(11) . . ?
N3 B1 N5 108.98(11) . . ?
N3 B1 H019 109.8 . . ?
N5 B1 H019 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 S1 C31 N7 113.13(11) . . . . ?
Zn1 S1 C31 C32 -68.79(14) . . . . ?
Zn1 N2 N1 C2 174.04(9) . . . . ?
Zn1 N2 N1 B1 -15.01(14) . . . . ?
Zn1 N2 C4 C3 -170.64(12) . . . . ?
Zn1 N2 C4 C5 12.1(2) . . . . ?
Zn1 N4 N3 C12 175.02(9) . . . . ?
Zn1 N4 N3 B1 -3.94(15) . . . . ?
Zn1 N4 C14 C13 -173.28(11) . . . . ?
Zn1 N4 C14 C15 6.8(2) . . . . ?
Zn1 N6 N5 C22 157.03(10) . . . . ?
Zn1 N6 N5 B1 -28.46(14) . . . . ?
Zn1 N6 C24 C23 -146.60(12) . . . . ?
Zn1 N6 C24 C25 38.3(2) . . . . ?
S1 C31 C32 C33 179.85(11) . . . . ?
N1 N2 C4 C3 0.82(15) . . . . ?
N1 N2 C4 C5 -176.45(12) . . . . ?
N2 N1 C2 C1 179.15(12) . . . . ?
N2 N1 C2 C3 0.02(15) . . . . ?
N2 N1 B1 N3 -50.83(16) . . . . ?
N2 N1 B1 N5 68.27(15) . . . . ?
N3 N4 C14 C13 -0.84(15) . . . . ?
N3 N4 C14 C15 179.25(12) . . . . ?
N3 C12 C13 C14 -0.97(16) . . . . ?
N4 N3 C12 C11 -179.99(12) . . . . ?
N4 N3 C12 C13 0.48(16) . . . . ?
N4 N3 B1 N1 62.84(15) . . . . ?
N4 N3 B1 N5 -56.79(15) . . . . ?
N4 C14 C13 C12 1.13(16) . . . . ?
N4 C14 C15 C16 128.97(15) . . . . ?
N4 C14 C15 C20 -53.2(2) . . . . ?
N5 N6 C24 C23 1.92(15) . . . . ?
N5 N6 C24 C25 -173.16(12) . . . . ?
N6 N5 C22 C21 -177.55(14) . . . . ?
N6 N5 C22 C23 1.96(16) . . . . ?
N6 N5 B1 N1 -38.37(17) . . . . ?
N6 N5 B1 N3 80.50(15) . . . . ?
N6 C24 C25 C26 -166.32(13) . . . . ?
N6 C24 C25 C30 17.5(2) . . . . ?
N7 C31 C32 C33 -1.90(17) . . . . ?
N7 C38 C37 C36 -177.38(15) . . . . ?
C2 N1 B1 N3 118.27(15) . . . . ?
C2 N1 B1 N5 -122.63(14) . . . . ?
C2 C3 C4 N2 -0.81(16) . . . . ?
C2 C3 C4 C5 176.32(13) . . . . ?
C4 N2 N1 C2 -0.53(14) . . . . ?
C4 N2 N1 B1 170.43(12) . . . . ?
C4 C3 C2 N1 0.47(16) . . . . ?
C4 C3 C2 C1 -178.59(14) . . . . ?
C4 C5 C6 C7 -177.40(16) . . . . ?
C4 C5 C10 C9 177.58(13) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C6 C5 C4 N2 -179.59(14) . . . . ?
C6 C5 C4 C3 3.6(2) . . . . ?
C6 C5 C10 C9 0.0(2) . . . . ?
C8 C9 C10 C5 -0.4(2) . . . . ?
C9 C8 C7 C6 -0.2(3) . . . . ?
C10 C5 C4 N2 2.9(2) . . . . ?
C10 C5 C4 C3 -173.85(14) . . . . ?
C10 C5 C6 C7 0.2(2) . . . . ?
C10 C9 C8 C7 0.4(2) . . . . ?
C11 C12 C13 C14 179.55(14) . . . . ?
C12 N3 B1 N1 -115.88(15) . . . . ?
C12 N3 B1 N5 124.50(15) . . . . ?
C13 C14 C15 C16 -50.9(2) . . . . ?
C13 C14 C15 C20 126.93(16) . . . . ?
C14 N4 N3 C12 0.22(15) . . . . ?
C14 N4 N3 B1 -178.74(12) . . . . ?
C14 C15 C16 C17 179.98(13) . . . . ?
C14 C15 C20 C19 -179.88(13) . . . . ?
C15 C14 C13 C12 -178.96(13) . . . . ?
C15 C16 C17 C18 -0.8(2) . . . . ?
C15 C20 C19 C18 0.7(2) . . . . ?
C16 C15 C20 C19 -2.0(2) . . . . ?
C17 C18 C19 C20 0.6(2) . . . . ?
C19 C18 C17 C16 -0.6(2) . . . . ?
C20 C15 C16 C17 2.1(2) . . . . ?
C22 N5 B1 N1 134.97(14) . . . . ?
C22 N5 B1 N3 -106.16(16) . . . . ?
C22 C23 C24 N6 -0.77(17) . . . . ?
C22 C23 C24 C25 174.09(14) . . . . ?
C23 C24 C25 C26 19.5(2) . . . . ?
C23 C24 C25 C30 -156.66(14) . . . . ?
C24 N6 N5 C22 -2.42(15) . . . . ?
C24 N6 N5 B1 172.09(12) . . . . ?
C24 C23 C22 N5 -0.73(16) . . . . ?
C24 C23 C22 C21 178.75(16) . . . . ?
C24 C25 C26 C27 -176.40(14) . . . . ?
C25 C26 C27 C28 0.9(2) . . . . ?
C25 C30 C29 C28 1.5(2) . . . . ?
C27 C28 C29 C30 -0.7(2) . . . . ?
C29 C28 C27 C26 -0.5(2) . . . . ?
C29 C30 C25 C24 175.11(13) . . . . ?
C29 C30 C25 C26 -1.1(2) . . . . ?
C30 C25 C26 C27 -0.1(2) . . . . ?
C31 N7 C38 C33 -1.25(16) . . . . ?
C31 N7 C38 C37 177.96(15) . . . . ?
C32 C33 C34 C35 177.06(16) . . . . ?
C32 C33 C38 N7 0.08(16) . . . . ?
C32 C33 C38 C37 -179.20(14) . . . . ?
C33 C34 C35 C36 0.9(2) . . . . ?
C33 C38 C37 C36 1.7(2) . . . . ?
C34 C33 C32 C31 -176.02(16) . . . . ?
C34 C33 C38 N7 177.76(13) . . . . ?
C34 C33 C38 C37 -1.5(2) . . . . ?
C34 C35 C36 C37 -0.7(2) . . . . ?
C38 N7 C31 S1 -179.53(10) . . . . ?
C38 N7 C31 C32 1.99(16) . . . . ?
C38 C33 C32 C31 1.12(16) . . . . ?
C38 C33 C34 C35 0.2(2) . . . . ?
C38 C37 C36 C35 -0.6(2) . . . . ?
B1 N1 C2 C1 9.1(2) . . . . ?
B1 N1 C2 C3 -170.07(13) . . . . ?
B1 N3 C12 C11 -1.2(2) . . . . ?
B1 N3 C12 C13 179.29(13) . . . . ?
B1 N5 C22 C21 8.6(2) . . . . ?
B1 N5 C22 C23 -171.87(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hs267_a
_database_code_depnum_ccdc_archive 'CCDC 2211573'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2022-10-07 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-04-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H32 B N7 O S Zn'
_chemical_formula_sum            'C37 H32 B N7 O S Zn'
_chemical_formula_weight         698.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   16.0769(5)
_cell_length_b                   12.0606(4)
_cell_length_c                   17.4588(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.3210(10)
_cell_angle_gamma                90
_cell_volume                     3319.34(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9214
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.4909
_exptl_absorpt_correction_T_min  0.4424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1424 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.9012.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            81571
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.126
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6039
_reflns_number_total             6749
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+2.5016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0698
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 B01C(H01C)
1.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00H(H00H), C00J(H00J), C00M(H00M), C00N(H00N),
 C00P(H00P), C00R(H00R), C00S(H00S), C00V(H00V), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C012(H012), C013(H013), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B)
1.c Idealised Me refined as rotating group:
 C00Q(H00A,H00B,H00D), C00T(H00E,H00F,H00I), C00W(H00K,H00L,H00O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.44911(10) 0.45498(15) 0.37454(10) 0.0216(4) Uani 1 1 d . . . . .
H00A H 0.413556 0.477719 0.411403 0.032 Uiso 1 1 calc R U . . .
H00B H 0.448729 0.373954 0.370270 0.032 Uiso 1 1 calc R U . . .
H00D H 0.426796 0.487466 0.323165 0.032 Uiso 1 1 calc R U . . .
N1 N 0.55840(8) 0.60269(11) 0.41429(7) 0.0145(3) Uani 1 1 d . . . . .
O1 O 0.92667(7) 0.88110(11) 0.48426(7) 0.0230(3) Uani 1 1 d . . . . .
B1 B 0.50214(11) 0.70595(15) 0.38992(10) 0.0147(4) Uani 1 1 d . . . . .
H01C H 0.444093 0.682564 0.362903 0.018 Uiso 1 1 calc R U . . .
S1 S 0.79032(3) 0.85551(4) 0.54921(2) 0.01826(9) Uani 1 1 d . . . . .
Zn1 Zn 0.67707(2) 0.77536(2) 0.46891(2) 0.01349(6) Uani 1 1 d . . . . .
C2 C 0.53796(10) 0.49435(14) 0.40321(9) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.64447(8) 0.61313(11) 0.44327(8) 0.0146(3) Uani 1 1 d . . . . .
N3 N 0.54464(8) 0.77656(11) 0.33398(8) 0.0136(3) Uani 1 1 d . . . . .
C3 C 0.61099(10) 0.43325(14) 0.42450(9) 0.0176(3) Uani 1 1 d . . . . .
H00C H 0.616126 0.354876 0.422541 0.021 Uiso 1 1 calc R U . . .
N4 N 0.61519(8) 0.83867(11) 0.36372(7) 0.0134(3) Uani 1 1 d . . . . .
C4 C 0.67621(10) 0.50936(13) 0.44960(9) 0.0152(3) Uani 1 1 d . . . . .
N5 N 0.49661(8) 0.77556(11) 0.46308(8) 0.0148(3) Uani 1 1 d . . . . .
C5 C 0.76629(10) 0.48331(13) 0.48003(9) 0.0156(3) Uani 1 1 d . . . . .
N6 N 0.56946(8) 0.79536(11) 0.51708(8) 0.0146(3) Uani 1 1 d . . . . .
C6 C 0.79986(11) 0.38420(14) 0.45767(10) 0.0195(3) Uani 1 1 d . . . . .
H00P H 0.765271 0.336630 0.421318 0.023 Uiso 1 1 calc R U . . .
N7 N 0.82329(9) 0.77378(12) 0.41506(8) 0.0194(3) Uani 1 1 d . . . . .
C7 C 0.88333(11) 0.35466(14) 0.48812(10) 0.0221(4) Uani 1 1 d . . . . .
H00J H 0.905546 0.287321 0.472270 0.026 Uiso 1 1 calc R U . . .
C8 C 0.93420(11) 0.42284(15) 0.54139(11) 0.0232(4) Uani 1 1 d . . . . .
H00S H 0.990955 0.402009 0.562952 0.028 Uiso 1 1 calc R U . . .
C9 C 0.90170(11) 0.52169(15) 0.56302(11) 0.0250(4) Uani 1 1 d . . . . .
H010 H 0.936840 0.569544 0.598716 0.030 Uiso 1 1 calc R U . . .
C10 C 0.81828(11) 0.55170(15) 0.53311(10) 0.0204(3) Uani 1 1 d . . . . .
H00H H 0.796589 0.619359 0.549003 0.024 Uiso 1 1 calc R U . . .
C11 C 0.45393(10) 0.72434(15) 0.20609(9) 0.0195(3) Uani 1 1 d . . . . .
H00K H 0.465250 0.644697 0.212568 0.029 Uiso 1 1 calc R U . . .
H00L H 0.449962 0.744683 0.151146 0.029 Uiso 1 1 calc R U . . .
H00O H 0.400337 0.741952 0.222118 0.029 Uiso 1 1 calc R U . . .
C12 C 0.52458(10) 0.78803(13) 0.25566(9) 0.0150(3) Uani 1 1 d . . . . .
C13 C 0.58136(10) 0.86169(13) 0.23382(9) 0.0159(3) Uani 1 1 d . . . . .
H00R H 0.582229 0.887140 0.182484 0.019 Uiso 1 1 calc R U . . .
C14 C 0.63734(10) 0.89124(13) 0.30257(9) 0.0143(3) Uani 1 1 d . . . . .
C15 C 0.70943(10) 0.96816(13) 0.31337(9) 0.0154(3) Uani 1 1 d . . . . .
C16 C 0.75311(12) 0.98836(16) 0.25323(10) 0.0246(4) Uani 1 1 d . . . . .
H016 H 0.735153 0.953547 0.203941 0.030 Uiso 1 1 calc R U . . .
C17 C 0.82250(13) 1.05884(18) 0.26483(11) 0.0310(4) Uani 1 1 d . . . . .
H01B H 0.851732 1.072515 0.223478 0.037 Uiso 1 1 calc R U . . .
C18 C 0.84927(12) 1.10933(16) 0.33660(11) 0.0272(4) Uani 1 1 d . . . . .
H01A H 0.897333 1.156841 0.344658 0.033 Uiso 1 1 calc R U . . .
C19 C 0.80623(11) 1.09080(14) 0.39661(10) 0.0205(3) Uani 1 1 d . . . . .
H012 H 0.824722 1.125407 0.445889 0.025 Uiso 1 1 calc R U . . .
C20 C 0.73602(10) 1.02160(13) 0.38471(9) 0.0161(3) Uani 1 1 d . . . . .
H00N H 0.705713 1.010513 0.425635 0.019 Uiso 1 1 calc R U . . .
C21 C 0.34058(10) 0.81307(16) 0.44184(10) 0.0225(4) Uani 1 1 d . . . . .
H00E H 0.336992 0.845805 0.389920 0.034 Uiso 1 1 calc R U . . .
H00F H 0.302194 0.852571 0.469613 0.034 Uiso 1 1 calc R U . . .
H00I H 0.324250 0.734746 0.436442 0.034 Uiso 1 1 calc R U . . .
C22 C 0.42958(10) 0.82236(14) 0.48695(9) 0.0163(3) Uani 1 1 d . . . . .
C23 C 0.45961(10) 0.87269(14) 0.55803(10) 0.0185(3) Uani 1 1 d . . . . .
H00M H 0.427346 0.912362 0.589098 0.022 Uiso 1 1 calc R U . . .
C24 C 0.54680(10) 0.85355(13) 0.57502(9) 0.0148(3) Uani 1 1 d . . . . .
C25 C 0.60791(10) 0.88136(14) 0.64695(9) 0.0164(3) Uani 1 1 d . . . . .
C26 C 0.59802(12) 0.97880(15) 0.68733(10) 0.0237(4) Uani 1 1 d . . . . .
H00V H 0.553659 1.029018 0.666937 0.028 Uiso 1 1 calc R U . . .
C27 C 0.65282(13) 1.00240(17) 0.75714(11) 0.0317(4) Uani 1 1 d . . . . .
H015 H 0.646182 1.069226 0.784118 0.038 Uiso 1 1 calc R U . . .
C28 C 0.71718(12) 0.92926(18) 0.78784(11) 0.0312(4) Uani 1 1 d . . . . .
H019 H 0.754459 0.945750 0.835784 0.037 Uiso 1 1 calc R U . . .
C29 C 0.72696(11) 0.83216(17) 0.74844(10) 0.0250(4) Uani 1 1 d . . . . .
H00Z H 0.770848 0.781637 0.769511 0.030 Uiso 1 1 calc R U . . .
C30 C 0.67279(10) 0.80836(15) 0.67817(9) 0.0184(3) Uani 1 1 d . . . . .
H00G H 0.680059 0.741753 0.651182 0.022 Uiso 1 1 calc R U . . .
C31 C 0.84885(11) 0.83318(14) 0.47832(10) 0.0192(3) Uani 1 1 d . . . . .
C32 C 0.88893(12) 0.78252(15) 0.37363(10) 0.0225(4) Uani 1 1 d . . . . .
C33 C 0.89797(14) 0.73807(17) 0.30216(12) 0.0321(4) Uani 1 1 d . . . . .
H018 H 0.855381 0.692660 0.272148 0.039 Uiso 1 1 calc R U . . .
C34 C 0.97236(15) 0.76347(19) 0.27703(12) 0.0384(5) Uani 1 1 d . . . . .
H017 H 0.981191 0.733819 0.228847 0.046 Uiso 1 1 calc R U . . .
C35 C 1.03459(14) 0.83122(19) 0.32036(12) 0.0370(5) Uani 1 1 d . . . . .
H013 H 1.084434 0.846690 0.300720 0.044 Uiso 1 1 calc R U . . .
C36 C 1.02582(12) 0.87667(17) 0.39128(12) 0.0297(4) Uani 1 1 d . . . . .
H00Y H 1.067723 0.923484 0.420845 0.036 Uiso 1 1 calc R U . . .
C37 C 0.95201(11) 0.84920(15) 0.41593(10) 0.0221(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H00A 0.9800 . ?
C1 H00B 0.9800 . ?
C1 H00D 0.9800 . ?
N1 B1 1.549(2) . ?
N1 C2 1.352(2) . ?
O1 C31 1.363(2) . ?
O1 C37 1.389(2) . ?
B1 H01C 1.0000 . ?
S1 C31 1.7168(18) . ?
Zn1 S1 2.2831(4) . ?
Zn1 N2 2.0522(14) . ?
Zn1 N4 2.0562(13) . ?
Zn1 N6 2.0807(13) . ?
C2 C1 1.495(2) . ?
N2 N1 1.3827(18) . ?
N2 C4 1.348(2) . ?
N3 B1 1.552(2) . ?
N3 C12 1.349(2) . ?
C3 C2 1.374(2) . ?
C3 H00C 0.9500 . ?
C3 C4 1.398(2) . ?
N4 N3 1.3734(18) . ?
N4 C14 1.348(2) . ?
N5 B1 1.546(2) . ?
N5 C22 1.353(2) . ?
C5 C4 1.475(2) . ?
C5 C6 1.398(2) . ?
C5 C10 1.391(2) . ?
N6 N5 1.3725(18) . ?
N6 C24 1.339(2) . ?
C6 H00P 0.9500 . ?
N7 C31 1.313(2) . ?
N7 C32 1.396(2) . ?
C7 C6 1.389(2) . ?
C7 H00J 0.9500 . ?
C7 C8 1.383(3) . ?
C8 H00S 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H010 0.9500 . ?
C10 C9 1.388(2) . ?
C10 H00H 0.9500 . ?
C11 H00K 0.9800 . ?
C11 H00L 0.9800 . ?
C11 H00O 0.9800 . ?
C11 C12 1.498(2) . ?
C13 C12 1.380(2) . ?
C13 H00R 0.9500 . ?
C13 C14 1.398(2) . ?
C15 C14 1.468(2) . ?
C15 C16 1.394(2) . ?
C16 H016 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H01B 0.9500 . ?
C18 C17 1.384(3) . ?
C18 H01A 0.9500 . ?
C19 C18 1.382(2) . ?
C19 H012 0.9500 . ?
C20 C15 1.393(2) . ?
C20 C19 1.386(2) . ?
C20 H00N 0.9500 . ?
C21 H00E 0.9800 . ?
C21 H00F 0.9800 . ?
C21 H00I 0.9800 . ?
C22 C21 1.496(2) . ?
C22 C23 1.381(2) . ?
C23 H00M 0.9500 . ?
C24 C23 1.394(2) . ?
C24 C25 1.473(2) . ?
C25 C26 1.395(2) . ?
C25 C30 1.392(2) . ?
C26 H00V 0.9500 . ?
C26 C27 1.386(3) . ?
C27 H015 0.9500 . ?
C27 C28 1.385(3) . ?
C28 H019 0.9500 . ?
C29 C28 1.383(3) . ?
C29 H00Z 0.9500 . ?
C30 C29 1.388(2) . ?
C30 H00G 0.9500 . ?
C32 C33 1.392(3) . ?
C33 H018 0.9500 . ?
C34 C33 1.387(3) . ?
C34 H017 0.9500 . ?
C35 C34 1.394(3) . ?
C35 H013 0.9500 . ?
C36 C35 1.386(3) . ?
C36 H00Y 0.9500 . ?
C37 C32 1.388(3) . ?
C37 C36 1.380(3) . ?

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
H00A C1 H00B 109.5 . . ?
H00A C1 H00D 109.5 . . ?
H00B C1 H00D 109.5 . . ?
C2 C1 H00A 109.5 . . ?
C2 C1 H00B 109.5 . . ?
C2 C1 H00D 109.5 . . ?
C2 N1 B1 128.71(13) . . ?
C2 N1 N2 109.75(13) . . ?
N2 N1 B1 121.06(13) . . ?
C31 O1 C37 103.70(13) . . ?
N1 B1 H01C 110.1 . . ?
N1 B1 N3 107.97(13) . . ?
N3 B1 H01C 110.1 . . ?
N5 B1 N1 109.57(13) . . ?
N5 B1 H01C 110.1 . . ?
N5 B1 N3 109.02(13) . . ?
C31 S1 Zn1 88.56(6) . . ?
N2 Zn1 S1 132.56(4) . . ?
N2 Zn1 N4 95.81(5) . . ?
N2 Zn1 N6 90.10(5) . . ?
N4 Zn1 S1 125.37(4) . . ?
N4 Zn1 N6 91.32(5) . . ?
N6 Zn1 S1 109.20(4) . . ?
N1 C2 C1 122.97(15) . . ?
N1 C2 C3 107.99(14) . . ?
C3 C2 C1 129.02(15) . . ?
N1 N2 Zn1 111.16(10) . . ?
C4 N2 N1 106.33(13) . . ?
C4 N2 Zn1 142.28(11) . . ?
N4 N3 B1 119.63(12) . . ?
C12 N3 B1 130.32(13) . . ?
C12 N3 N4 110.04(13) . . ?
C2 C3 H00C 126.8 . . ?
C2 C3 C4 106.33(15) . . ?
C4 C3 H00C 126.8 . . ?
N3 N4 Zn1 110.73(9) . . ?
C14 N4 Zn1 136.49(11) . . ?
C14 N4 N3 106.49(12) . . ?
N2 C4 C3 109.60(14) . . ?
N2 C4 C5 123.81(14) . . ?
C3 C4 C5 126.59(15) . . ?
N6 N5 B1 118.85(12) . . ?
C22 N5 B1 131.28(13) . . ?
C22 N5 N6 109.86(13) . . ?
C6 C5 C4 119.14(15) . . ?
C10 C5 C4 122.20(15) . . ?
C10 C5 C6 118.60(15) . . ?
N5 N6 Zn1 111.55(10) . . ?
C24 N6 Zn1 137.48(11) . . ?
C24 N6 N5 106.75(13) . . ?
C5 C6 H00P 119.7 . . ?
C7 C6 C5 120.60(16) . . ?
C7 C6 H00P 119.7 . . ?
C31 N7 C32 104.55(14) . . ?
C6 C7 H00J 119.9 . . ?
C8 C7 C6 120.28(16) . . ?
C8 C7 H00J 119.9 . . ?
C7 C8 H00S 120.3 . . ?
C7 C8 C9 119.39(16) . . ?
C9 C8 H00S 120.3 . . ?
C8 C9 H010 119.6 . . ?
C8 C9 C10 120.71(17) . . ?
C10 C9 H010 119.6 . . ?
C5 C10 H00H 119.8 . . ?
C9 C10 C5 120.39(16) . . ?
C9 C10 H00H 119.8 . . ?
H00K C11 H00L 109.5 . . ?
H00K C11 H00O 109.5 . . ?
H00L C11 H00O 109.5 . . ?
C12 C11 H00K 109.5 . . ?
C12 C11 H00L 109.5 . . ?
C12 C11 H00O 109.5 . . ?
N3 C12 C11 122.44(15) . . ?
N3 C12 C13 107.85(14) . . ?
C13 C12 C11 129.66(15) . . ?
C12 C13 H00R 127.0 . . ?
C12 C13 C14 106.03(14) . . ?
C14 C13 H00R 127.0 . . ?
N4 C14 C13 109.55(14) . . ?
N4 C14 C15 121.35(14) . . ?
C13 C14 C15 129.09(15) . . ?
C16 C15 C14 121.03(15) . . ?
C20 C15 C14 120.22(14) . . ?
C20 C15 C16 118.75(15) . . ?
C15 C16 H016 119.8 . . ?
C17 C16 C15 120.47(16) . . ?
C17 C16 H016 119.8 . . ?
C16 C17 H01B 120.0 . . ?
C18 C17 C16 120.06(17) . . ?
C18 C17 H01B 120.0 . . ?
C17 C18 H01A 119.9 . . ?
C19 C18 C17 120.15(17) . . ?
C19 C18 H01A 119.9 . . ?
C18 C19 H012 120.1 . . ?
C18 C19 C20 119.85(16) . . ?
C20 C19 H012 120.1 . . ?
C15 C20 H00N 119.7 . . ?
C19 C20 C15 120.70(15) . . ?
C19 C20 H00N 119.7 . . ?
H00E C21 H00F 109.5 . . ?
H00E C21 H00I 109.5 . . ?
H00F C21 H00I 109.5 . . ?
C22 C21 H00E 109.5 . . ?
C22 C21 H00F 109.5 . . ?
C22 C21 H00I 109.5 . . ?
N5 C22 C21 122.96(15) . . ?
N5 C22 C23 107.53(14) . . ?
C23 C22 C21 129.46(15) . . ?
C22 C23 H00M 126.9 . . ?
C22 C23 C24 106.13(14) . . ?
C24 C23 H00M 126.9 . . ?
N6 C24 C23 109.72(14) . . ?
N6 C24 C25 121.91(14) . . ?
C23 C24 C25 128.18(15) . . ?
C26 C25 C24 119.95(15) . . ?
C30 C25 C24 120.86(15) . . ?
C30 C25 C26 119.08(15) . . ?
C25 C26 H00V 120.0 . . ?
C27 C26 C25 120.09(17) . . ?
C27 C26 H00V 120.0 . . ?
C26 C27 H015 119.8 . . ?
C28 C27 C26 120.47(18) . . ?
C28 C27 H015 119.8 . . ?
C27 C28 H019 120.1 . . ?
C29 C28 C27 119.75(17) . . ?
C29 C28 H019 120.1 . . ?
C28 C29 H00Z 119.9 . . ?
C28 C29 C30 120.13(17) . . ?
C30 C29 H00Z 119.9 . . ?
C25 C30 H00G 119.8 . . ?
C29 C30 C25 120.48(16) . . ?
C29 C30 H00G 119.8 . . ?
O1 C31 S1 120.22(13) . . ?
N7 C31 O1 115.24(15) . . ?
N7 C31 S1 124.52(13) . . ?
C33 C32 N7 131.18(18) . . ?
C37 C32 N7 108.40(15) . . ?
C37 C32 C33 120.41(18) . . ?
C32 C33 H018 121.7 . . ?
C34 C33 C32 116.6(2) . . ?
C34 C33 H018 121.7 . . ?
C33 C34 H017 119.0 . . ?
C33 C34 C35 121.96(19) . . ?
C35 C34 H017 119.0 . . ?
C34 C35 H013 119.0 . . ?
C36 C35 C34 121.9(2) . . ?
C36 C35 H013 119.0 . . ?
C35 C36 H00Y 122.3 . . ?
C37 C36 C35 115.35(19) . . ?
C37 C36 H00Y 122.3 . . ?
C32 C37 O1 108.10(15) . . ?
C36 C37 O1 128.09(17) . . ?
C36 C37 C32 123.81(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N2 C4 C3 0.28(17) . . . . ?
N1 N2 C4 C5 -178.72(14) . . . . ?
O1 C37 C32 N7 0.79(19) . . . . ?
O1 C37 C32 C33 -179.68(16) . . . . ?
O1 C37 C36 C35 179.21(17) . . . . ?
B1 N1 C2 C1 -9.9(3) . . . . ?
B1 N1 C2 C3 171.60(15) . . . . ?
B1 N3 C12 C11 -3.1(3) . . . . ?
B1 N3 C12 C13 179.21(15) . . . . ?
B1 N5 C22 C21 0.2(3) . . . . ?
B1 N5 C22 C23 178.14(16) . . . . ?
Zn1 S1 C31 O1 169.04(13) . . . . ?
Zn1 S1 C31 N7 -9.01(15) . . . . ?
Zn1 N2 N1 B1 11.61(16) . . . . ?
Zn1 N2 N1 C2 -175.68(10) . . . . ?
Zn1 N2 C4 C3 173.80(13) . . . . ?
Zn1 N2 C4 C5 -5.2(3) . . . . ?
Zn1 N4 N3 B1 23.54(16) . . . . ?
Zn1 N4 N3 C12 -155.51(10) . . . . ?
Zn1 N4 C14 C13 147.42(13) . . . . ?
Zn1 N4 C14 C15 -33.8(2) . . . . ?
Zn1 N6 N5 B1 20.84(16) . . . . ?
Zn1 N6 N5 C22 -160.37(11) . . . . ?
Zn1 N6 C24 C23 152.79(13) . . . . ?
Zn1 N6 C24 C25 -31.9(2) . . . . ?
C2 N1 B1 N3 -120.08(17) . . . . ?
C2 N1 B1 N5 121.31(16) . . . . ?
C2 C3 C4 N2 -0.52(18) . . . . ?
C2 C3 C4 C5 178.45(15) . . . . ?
N2 N1 B1 N3 51.12(18) . . . . ?
N2 N1 B1 N5 -67.50(17) . . . . ?
N2 N1 C2 C1 178.12(14) . . . . ?
N2 N1 C2 C3 -0.40(18) . . . . ?
N3 N4 C14 C13 -0.59(17) . . . . ?
N3 N4 C14 C15 178.19(13) . . . . ?
N4 N3 B1 N1 -75.13(17) . . . . ?
N4 N3 B1 N5 43.84(18) . . . . ?
N4 N3 C12 C11 175.85(14) . . . . ?
N4 N3 C12 C13 -1.88(17) . . . . ?
C4 N2 N1 B1 -172.64(13) . . . . ?
C4 N2 N1 C2 0.07(17) . . . . ?
C4 C3 C2 C1 -177.85(16) . . . . ?
C4 C3 C2 N1 0.55(18) . . . . ?
C4 C5 C6 C7 -176.95(15) . . . . ?
C4 C5 C10 C9 177.09(16) . . . . ?
N5 N6 C24 C23 -0.81(18) . . . . ?
N5 N6 C24 C25 174.47(14) . . . . ?
N5 C22 C23 C24 -0.06(19) . . . . ?
C5 C10 C9 C8 -0.8(3) . . . . ?
N6 N5 B1 N1 44.97(18) . . . . ?
N6 N5 B1 N3 -72.99(17) . . . . ?
N6 N5 C22 C21 -178.36(15) . . . . ?
N6 N5 C22 C23 -0.44(18) . . . . ?
N6 C24 C23 C22 0.55(19) . . . . ?
N6 C24 C25 C26 149.53(16) . . . . ?
N6 C24 C25 C30 -34.5(2) . . . . ?
C6 C5 C4 N2 -155.54(15) . . . . ?
C6 C5 C4 C3 25.6(2) . . . . ?
C6 C5 C10 C9 0.0(3) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
N7 C32 C33 C34 179.84(18) . . . . ?
C7 C8 C9 C10 1.4(3) . . . . ?
C8 C7 C6 C5 0.4(3) . . . . ?
C10 C5 C4 N2 27.4(2) . . . . ?
C10 C5 C4 C3 -151.42(17) . . . . ?
C10 C5 C6 C7 0.2(2) . . . . ?
C12 N3 B1 N1 103.70(18) . . . . ?
C12 N3 B1 N5 -137.34(16) . . . . ?
C12 C13 C14 N4 -0.52(18) . . . . ?
C12 C13 C14 C15 -179.18(16) . . . . ?
C14 N4 N3 B1 -179.42(13) . . . . ?
C14 N4 N3 C12 1.53(17) . . . . ?
C14 C13 C12 N3 1.45(18) . . . . ?
C14 C13 C12 C11 -176.06(16) . . . . ?
C14 C15 C16 C17 -178.24(17) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C15 C20 C19 C18 1.6(3) . . . . ?
C16 C15 C14 N4 154.50(16) . . . . ?
C16 C15 C14 C13 -27.0(3) . . . . ?
C19 C18 C17 C16 -0.9(3) . . . . ?
C19 C20 C15 C14 177.27(15) . . . . ?
C19 C20 C15 C16 -2.1(2) . . . . ?
C20 C15 C14 N4 -24.8(2) . . . . ?
C20 C15 C14 C13 153.72(16) . . . . ?
C20 C15 C16 C17 1.1(3) . . . . ?
C20 C19 C18 C17 -0.1(3) . . . . ?
C21 C22 C23 C24 177.67(17) . . . . ?
C22 N5 B1 N1 -133.51(17) . . . . ?
C22 N5 B1 N3 108.53(18) . . . . ?
C23 C24 C25 C26 -36.1(3) . . . . ?
C23 C24 C25 C30 139.89(18) . . . . ?
C24 N6 N5 B1 -178.01(13) . . . . ?
C24 N6 N5 C22 0.78(17) . . . . ?
C24 C25 C26 C27 176.68(17) . . . . ?
C24 C25 C30 C29 -176.11(15) . . . . ?
C25 C24 C23 C22 -174.35(16) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C25 C30 C29 C28 -0.4(3) . . . . ?
C26 C25 C30 C29 -0.1(2) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C30 C25 C26 C27 0.6(3) . . . . ?
C30 C29 C28 C27 0.4(3) . . . . ?
C31 O1 C37 C32 -1.07(18) . . . . ?
C31 O1 C37 C36 178.70(18) . . . . ?
C31 N7 C32 C33 -179.62(19) . . . . ?
C31 N7 C32 C37 -0.15(19) . . . . ?
C32 N7 C31 O1 -0.58(19) . . . . ?
C32 N7 C31 S1 177.56(13) . . . . ?
C32 C37 C36 C35 -1.1(3) . . . . ?
C35 C34 C33 C32 -0.8(3) . . . . ?
C36 C35 C34 C33 0.3(3) . . . . ?
C36 C37 C32 N7 -178.99(17) . . . . ?
C36 C37 C32 C33 0.5(3) . . . . ?
C37 O1 C31 S1 -177.17(12) . . . . ?
C37 O1 C31 N7 1.05(19) . . . . ?
C37 C32 C33 C34 0.4(3) . . . . ?
C37 C36 C35 C34 0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_monop
_database_code_depnum_ccdc_archive 'CCDC 2211575'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2022-10-07 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-04-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H35 B N8 S Zn'
_chemical_formula_sum            'C38 H35 B N8 S Zn'
_chemical_formula_weight         711.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2565(10)
_cell_length_b                   16.8902(11)
_cell_length_c                   16.1386(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.479(2)
_cell_angle_gamma                90
_cell_volume                     3446.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.554
_cell_measurement_theta_min      2.647
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1837 before and 0.0905 after correction.
The Ratio of minimum to maximum transmission is 0.7505.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            157697
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_min         2.126
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5853
_reflns_number_total             7086
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7086
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+3.5764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 B1(H1)
1.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00P(H00P), C00S(H00S), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B)
1.c Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00D), C00N(H00E,H00F,H00H), C00T(H00I,H00J,H00K), C01C(H01C,
 H01D,H01E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67746(2) 0.78458(2) 0.49798(2) 0.02192(8) Uani 1 1 d . . . . .
S1 S 0.82086(5) 0.80200(4) 0.45351(4) 0.03357(15) Uani 1 1 d . . . . .
N1 N 0.55653(14) 0.81158(11) 0.61372(12) 0.0219(4) Uani 1 1 d . . . . .
N2 N 0.65776(14) 0.82701(11) 0.61136(12) 0.0223(4) Uani 1 1 d . . . . .
N3 N 0.47223(14) 0.85764(11) 0.46055(12) 0.0232(4) Uani 1 1 d . . . . .
N4 N 0.55276(14) 0.85309(11) 0.42345(12) 0.0233(4) Uani 1 1 d . . . . .
N5 N 0.48290(15) 0.71164(11) 0.49525(12) 0.0238(4) Uani 1 1 d . . . . .
N6 N 0.57974(14) 0.68818(11) 0.48907(12) 0.0229(4) Uani 1 1 d . . . . .
N7 N 0.88632(15) 0.72155(11) 0.60649(12) 0.0264(4) Uani 1 1 d . . . . .
N8 N 1.01822(16) 0.77219(13) 0.56201(14) 0.0326(5) Uani 1 1 d . . . . .
C1 C 0.45736(19) 0.79568(14) 0.72265(16) 0.0295(5) Uani 1 1 d . . . . .
H00E H 0.396690 0.821564 0.684334 0.044 Uiso 1 1 calc R U . . .
H00F H 0.466937 0.812926 0.781195 0.044 Uiso 1 1 calc R U . . .
H00H H 0.446789 0.739402 0.719080 0.044 Uiso 1 1 calc R U . . .
C2 C 0.55323(17) 0.81612(12) 0.69675(14) 0.0232(4) Uani 1 1 d . . . . .
C3 C 0.65277(18) 0.83667(13) 0.74837(15) 0.0250(5) Uani 1 1 d . . . . .
H00S H 0.673647 0.844904 0.808097 0.030 Uiso 1 1 calc R U . . .
C4 C 0.71619(17) 0.84273(12) 0.69356(14) 0.0229(4) Uani 1 1 d . . . . .
C5 C 0.82913(18) 0.86387(13) 0.71960(15) 0.0260(5) Uani 1 1 d . . . . .
C6 C 0.8906(2) 0.84611(16) 0.80432(16) 0.0343(5) Uani 1 1 d . . . . .
H00Z H 0.859939 0.820324 0.841671 0.041 Uiso 1 1 calc R U . . .
C7 C 0.9964(2) 0.86649(18) 0.83316(18) 0.0428(7) Uani 1 1 d . . . . .
H017 H 1.036779 0.854510 0.889635 0.051 Uiso 1 1 calc R U . . .
C8 C 1.0416(2) 0.90449(17) 0.7780(2) 0.0445(7) Uani 1 1 d . . . . .
H01B H 1.112797 0.918189 0.797319 0.053 Uiso 1 1 calc R U . . .
C9 C 0.9822(2) 0.92263(15) 0.6938(2) 0.0396(6) Uani 1 1 d . . . . .
H016 H 1.013452 0.948288 0.656791 0.048 Uiso 1 1 calc R U . . .
C10 C 0.87563(19) 0.90238(14) 0.66472(17) 0.0304(5) Uani 1 1 d . . . . .
H00P H 0.835538 0.914752 0.608279 0.036 Uiso 1 1 calc R U . . .
C11 C 0.31969(18) 0.94512(14) 0.45969(17) 0.0312(5) Uani 1 1 d . . . . .
H00I H 0.287532 0.898396 0.474392 0.047 Uiso 1 1 calc R U . . .
H00J H 0.269233 0.972668 0.413413 0.047 Uiso 1 1 calc R U . . .
H00K H 0.342391 0.979013 0.509605 0.047 Uiso 1 1 calc R U . . .
C12 C 0.41241(17) 0.92234(13) 0.43131(14) 0.0248(5) Uani 1 1 d . . . . .
C13 C 0.45403(18) 0.96047(13) 0.37332(14) 0.0264(5) Uani 1 1 d . . . . .
H00C H 0.429145 1.006784 0.342860 0.032 Uiso 1 1 calc R U . . .
C14 C 0.54119(18) 0.91548(13) 0.36956(14) 0.0237(4) Uani 1 1 d . . . . .
C15 C 0.61174(18) 0.92869(13) 0.31595(14) 0.0247(5) Uani 1 1 d . . . . .
C16 C 0.6399(2) 1.00560(14) 0.30107(16) 0.0334(5) Uani 1 1 d . . . . .
H00W H 0.615595 1.048131 0.326345 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7037(2) 1.01885(15) 0.24896(18) 0.0400(6) Uani 1 1 d . . . . .
H011 H 0.722822 1.070296 0.239658 0.048 Uiso 1 1 calc R U . . .
C18 C 0.7394(2) 0.95590(15) 0.21034(16) 0.0353(6) Uani 1 1 d . . . . .
H00V H 0.782013 0.965116 0.174852 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7118(2) 0.87973(15) 0.22465(15) 0.0319(5) Uani 1 1 d . . . . .
H019 H 0.735489 0.837353 0.198744 0.038 Uiso 1 1 calc R U . . .
C20 C 0.64869(19) 0.86634(14) 0.27763(15) 0.0281(5) Uani 1 1 d . . . . .
H012 H 0.630845 0.814724 0.287626 0.034 Uiso 1 1 calc R U . . .
C21 C 0.29902(19) 0.65910(15) 0.46733(17) 0.0320(5) Uani 1 1 d . . . . .
H00A H 0.295361 0.674693 0.523560 0.048 Uiso 1 1 calc R U . . .
H00B H 0.264520 0.608916 0.451818 0.048 Uiso 1 1 calc R U . . .
H00D H 0.264474 0.698162 0.425127 0.048 Uiso 1 1 calc R U . . .
C22 C 0.41199(18) 0.65216(13) 0.46965(14) 0.0253(5) Uani 1 1 d . . . . .
C23 C 0.46351(19) 0.58893(13) 0.44689(15) 0.0275(5) Uani 1 1 d . . . . .
H00G H 0.434561 0.539800 0.426996 0.033 Uiso 1 1 calc R U . . .
C24 C 0.56798(19) 0.61305(13) 0.45954(14) 0.0249(5) Uani 1 1 d . . . . .
C25 C 0.65322(19) 0.56637(13) 0.44275(14) 0.0260(5) Uani 1 1 d . . . . .
C26 C 0.6278(2) 0.50712(14) 0.37918(15) 0.0310(5) Uani 1 1 d . . . . .
H00X H 0.557334 0.496517 0.349688 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7067(2) 0.46429(14) 0.35993(16) 0.0355(6) Uani 1 1 d . . . . .
H010 H 0.688883 0.425229 0.317389 0.043 Uiso 1 1 calc R U . . .
C28 C 0.8115(2) 0.47895(15) 0.40321(18) 0.0377(6) Uani 1 1 d . . . . .
H014 H 0.864284 0.450636 0.389202 0.045 Uiso 1 1 calc R U . . .
C29 C 0.8380(2) 0.53632(15) 0.46797(18) 0.0361(6) Uani 1 1 d . . . . .
H015 H 0.908561 0.545609 0.498293 0.043 Uiso 1 1 calc R U . . .
C30 C 0.75894(19) 0.57979(14) 0.48739(15) 0.0293(5) Uani 1 1 d . . . . .
H00U H 0.777023 0.618177 0.530656 0.035 Uiso 1 1 calc R U . . .
C31 C 0.91052(18) 0.76247(14) 0.54557(15) 0.0273(5) Uani 1 1 d . . . . .
C32 C 1.0715(2) 0.8161(2) 0.5109(2) 0.0530(8) Uani 1 1 d . . . . .
H01C H 1.021039 0.832723 0.457604 0.080 Uiso 1 1 calc R U . . .
H01D H 1.123997 0.783120 0.498296 0.080 Uiso 1 1 calc R U . . .
H01E H 1.105057 0.861809 0.542955 0.080 Uiso 1 1 calc R U . . .
C33 C 1.06575(18) 0.73543(15) 0.64065(16) 0.0299(5) Uani 1 1 d . . . . .
C34 C 1.1708(2) 0.72751(17) 0.68972(18) 0.0388(6) Uani 1 1 d . . . . .
H00Y H 1.225162 0.749254 0.671750 0.047 Uiso 1 1 calc R U . . .
C35 C 1.1908(2) 0.68564(18) 0.76686(18) 0.0436(7) Uani 1 1 d . . . . .
H013 H 1.260280 0.679123 0.801728 0.052 Uiso 1 1 calc R U . . .
C36 C 1.1090(2) 0.65333(19) 0.79285(18) 0.0458(7) Uani 1 1 d . . . . .
H01A H 1.125221 0.624924 0.844555 0.055 Uiso 1 1 calc R U . . .
C37 C 1.0044(2) 0.66194(16) 0.74449(17) 0.0382(6) Uani 1 1 d . . . . .
H018 H 0.950283 0.640465 0.763068 0.046 Uiso 1 1 calc R U . . .
C38 C 0.98275(18) 0.70391(14) 0.66695(15) 0.0270(5) Uani 1 1 d . . . . .
B1 B 0.4668(2) 0.79480(15) 0.52916(16) 0.0236(5) Uani 1 1 d . . . . .
H1 H 0.398088 0.797555 0.540189 0.028 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S1 2.2438(7) . ?
Zn1 N2 2.0536(18) . ?
Zn1 N4 2.0794(18) . ?
Zn1 N6 2.0586(18) . ?
S1 C31 1.733(2) . ?
N1 C2 1.356(3) . ?
N1 B1 1.544(3) . ?
N2 N1 1.379(2) . ?
N2 C4 1.347(3) . ?
N3 N4 1.374(3) . ?
N3 C12 1.350(3) . ?
N3 B1 1.551(3) . ?
N4 C14 1.345(3) . ?
N5 N6 1.376(3) . ?
N5 C22 1.353(3) . ?
N5 B1 1.545(3) . ?
N6 C24 1.348(3) . ?
N7 C31 1.318(3) . ?
N7 C38 1.388(3) . ?
N8 C31 1.381(3) . ?
N8 C32 1.442(3) . ?
N8 C33 1.383(3) . ?
C1 H00E 0.9600 . ?
C1 H00F 0.9600 . ?
C1 H00H 0.9600 . ?
C2 C1 1.493(3) . ?
C2 C3 1.377(3) . ?
C3 H00S 0.9300 . ?
C4 C3 1.395(3) . ?
C4 C5 1.472(3) . ?
C5 C6 1.398(3) . ?
C6 H00Z 0.9300 . ?
C6 C7 1.383(4) . ?
C7 H017 0.9300 . ?
C7 C8 1.373(4) . ?
C8 H01B 0.9300 . ?
C9 C8 1.385(4) . ?
C9 H016 0.9300 . ?
C10 C5 1.384(3) . ?
C10 C9 1.391(4) . ?
C10 H00P 0.9300 . ?
C11 H00I 0.9600 . ?
C11 H00J 0.9600 . ?
C11 H00K 0.9600 . ?
C12 C11 1.485(3) . ?
C13 C12 1.380(3) . ?
C13 H00C 0.9300 . ?
C14 C13 1.399(3) . ?
C14 C15 1.469(3) . ?
C15 C16 1.392(3) . ?
C15 C20 1.383(3) . ?
C16 H00W 0.9300 . ?
C16 C17 1.378(4) . ?
C17 H011 0.9300 . ?
C18 C17 1.386(4) . ?
C18 H00V 0.9300 . ?
C18 C19 1.376(4) . ?
C19 H019 0.9300 . ?
C20 C19 1.382(3) . ?
C20 H012 0.9300 . ?
C21 H00A 0.9600 . ?
C21 H00B 0.9600 . ?
C21 H00D 0.9600 . ?
C22 C21 1.491(3) . ?
C22 C23 1.376(3) . ?
C23 H00G 0.9300 . ?
C24 C23 1.398(3) . ?
C24 C25 1.468(3) . ?
C25 C26 1.400(3) . ?
C25 C30 1.389(3) . ?
C26 H00X 0.9300 . ?
C26 C27 1.381(3) . ?
C27 H010 0.9300 . ?
C27 C28 1.377(4) . ?
C28 H014 0.9300 . ?
C28 C29 1.391(4) . ?
C29 H015 0.9300 . ?
C30 C29 1.390(3) . ?
C30 H00U 0.9300 . ?
C32 H01C 0.9600 . ?
C32 H01D 0.9600 . ?
C32 H01E 0.9600 . ?
C33 C34 1.386(3) . ?
C34 H00Y 0.9300 . ?
C34 C35 1.386(4) . ?
C35 H013 0.9300 . ?
C35 C36 1.387(4) . ?
C36 H01A 0.9300 . ?
C37 C36 1.380(4) . ?
C37 H018 0.9300 . ?
C38 C33 1.398(3) . ?
C38 C37 1.391(4) . ?
B1 H1 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 S1 125.87(5) . . ?
N2 Zn1 N4 91.69(7) . . ?
N2 Zn1 N6 95.30(7) . . ?
N4 Zn1 S1 110.16(5) . . ?
N6 Zn1 S1 131.08(5) . . ?
N6 Zn1 N4 91.46(7) . . ?
C31 S1 Zn1 95.97(8) . . ?
N2 N1 B1 120.56(17) . . ?
C2 N1 N2 109.71(17) . . ?
C2 N1 B1 129.72(19) . . ?
N1 N2 Zn1 110.12(13) . . ?
C4 N2 Zn1 139.22(15) . . ?
C4 N2 N1 106.66(17) . . ?
N4 N3 B1 118.80(17) . . ?
C12 N3 N4 110.17(18) . . ?
C12 N3 B1 130.94(19) . . ?
N3 N4 Zn1 111.45(13) . . ?
C14 N4 Zn1 136.57(15) . . ?
C14 N4 N3 106.57(17) . . ?
N6 N5 B1 121.25(18) . . ?
C22 N5 N6 109.99(18) . . ?
C22 N5 B1 128.74(19) . . ?
N5 N6 Zn1 110.40(13) . . ?
C24 N6 Zn1 140.60(16) . . ?
C24 N6 N5 106.59(18) . . ?
C31 N7 C38 104.95(19) . . ?
C31 N8 C32 127.4(2) . . ?
C31 N8 C33 106.4(2) . . ?
C33 N8 C32 126.1(2) . . ?
H00E C1 H00F 109.5 . . ?
H00E C1 H00H 109.5 . . ?
H00F C1 H00H 109.5 . . ?
C2 C1 H00E 109.5 . . ?
C2 C1 H00F 109.5 . . ?
C2 C1 H00H 109.5 . . ?
N1 C2 C1 123.1(2) . . ?
N1 C2 C3 107.62(19) . . ?
C3 C2 C1 129.1(2) . . ?
C2 C3 H00S 126.7 . . ?
C2 C3 C4 106.6(2) . . ?
C4 C3 H00S 126.7 . . ?
N2 C4 C3 109.40(19) . . ?
N2 C4 C5 124.3(2) . . ?
C3 C4 C5 126.3(2) . . ?
C6 C5 C4 118.1(2) . . ?
C10 C5 C4 122.8(2) . . ?
C10 C5 C6 119.1(2) . . ?
C5 C6 H00Z 119.7 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H00Z 119.7 . . ?
C6 C7 H017 120.2 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H017 120.2 . . ?
C7 C8 H01B 119.7 . . ?
C7 C8 C9 120.6(3) . . ?
C9 C8 H01B 119.7 . . ?
C8 C9 H016 120.1 . . ?
C8 C9 C10 119.8(3) . . ?
C10 C9 H016 120.1 . . ?
C5 C10 C9 120.1(2) . . ?
C5 C10 H00P 119.9 . . ?
C9 C10 H00P 119.9 . . ?
H00I C11 H00J 109.5 . . ?
H00I C11 H00K 109.5 . . ?
H00J C11 H00K 109.5 . . ?
C12 C11 H00I 109.5 . . ?
C12 C11 H00J 109.5 . . ?
C12 C11 H00K 109.5 . . ?
N3 C12 C11 123.8(2) . . ?
N3 C12 C13 107.6(2) . . ?
C13 C12 C11 128.6(2) . . ?
C12 C13 H00C 126.9 . . ?
C12 C13 C14 106.2(2) . . ?
C14 C13 H00C 126.9 . . ?
N4 C14 C13 109.4(2) . . ?
N4 C14 C15 122.0(2) . . ?
C13 C14 C15 128.5(2) . . ?
C16 C15 C14 119.6(2) . . ?
C20 C15 C14 121.4(2) . . ?
C20 C15 C16 118.9(2) . . ?
C15 C16 H00W 119.9 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H00W 119.9 . . ?
C16 C17 H011 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
C18 C17 H011 119.8 . . ?
C17 C18 H00V 120.1 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H00V 120.1 . . ?
C18 C19 H019 120.1 . . ?
C18 C19 C20 119.9(2) . . ?
C20 C19 H019 120.1 . . ?
C15 C20 H012 119.6 . . ?
C19 C20 C15 120.9(2) . . ?
C19 C20 H012 119.6 . . ?
H00A C21 H00B 109.5 . . ?
H00A C21 H00D 109.5 . . ?
H00B C21 H00D 109.5 . . ?
C22 C21 H00A 109.5 . . ?
C22 C21 H00B 109.5 . . ?
C22 C21 H00D 109.5 . . ?
N5 C22 C21 123.3(2) . . ?
N5 C22 C23 107.6(2) . . ?
C23 C22 C21 129.0(2) . . ?
C22 C23 H00G 126.7 . . ?
C22 C23 C24 106.5(2) . . ?
C24 C23 H00G 126.7 . . ?
N6 C24 C23 109.3(2) . . ?
N6 C24 C25 123.9(2) . . ?
C23 C24 C25 126.9(2) . . ?
C26 C25 C24 119.4(2) . . ?
C30 C25 C24 122.0(2) . . ?
C30 C25 C26 118.7(2) . . ?
C25 C26 H00X 119.7 . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H00X 119.7 . . ?
C26 C27 H010 119.7 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H010 119.7 . . ?
C27 C28 H014 120.2 . . ?
C27 C28 C29 119.7(2) . . ?
C29 C28 H014 120.2 . . ?
C28 C29 H015 120.0 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H015 120.0 . . ?
C25 C30 C29 120.6(2) . . ?
C25 C30 H00U 119.7 . . ?
C29 C30 H00U 119.7 . . ?
N7 C31 S1 125.70(18) . . ?
N7 C31 N8 112.8(2) . . ?
N8 C31 S1 121.46(18) . . ?
N8 C32 H01C 109.5 . . ?
N8 C32 H01D 109.5 . . ?
N8 C32 H01E 109.5 . . ?
H01C C32 H01D 109.5 . . ?
H01C C32 H01E 109.5 . . ?
H01D C32 H01E 109.5 . . ?
N8 C33 C34 132.1(2) . . ?
N8 C33 C38 105.5(2) . . ?
C34 C33 C38 122.5(2) . . ?
C33 C34 H00Y 121.6 . . ?
C33 C34 C35 116.8(3) . . ?
C35 C34 H00Y 121.6 . . ?
C34 C35 H013 119.5 . . ?
C34 C35 C36 121.0(2) . . ?
C36 C35 H013 119.5 . . ?
C35 C36 H01A 118.9 . . ?
C37 C36 C35 122.1(3) . . ?
C37 C36 H01A 118.9 . . ?
C36 C37 H018 121.2 . . ?
C36 C37 C38 117.6(3) . . ?
C38 C37 H018 121.2 . . ?
N7 C38 C33 110.3(2) . . ?
N7 C38 C37 129.7(2) . . ?
C37 C38 C33 119.9(2) . . ?
N1 B1 N3 108.46(18) . . ?
N1 B1 N5 109.15(18) . . ?
N1 B1 H1 110.0 . . ?
N3 B1 H1 110.0 . . ?
N5 B1 N3 109.15(18) . . ?
N5 B1 H1 110.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 S1 C31 N7 12.8(2) . . . . ?
Zn1 S1 C31 N8 -166.78(19) . . . . ?
Zn1 N2 N1 C2 160.79(14) . . . . ?
Zn1 N2 N1 B1 -20.7(2) . . . . ?
Zn1 N2 C4 C3 -153.19(18) . . . . ?
Zn1 N2 C4 C5 27.5(4) . . . . ?
Zn1 N4 C14 C13 -149.54(18) . . . . ?
Zn1 N4 C14 C15 31.6(3) . . . . ?
Zn1 N6 C24 C23 -159.25(18) . . . . ?
Zn1 N6 C24 C25 19.8(4) . . . . ?
N1 N2 C4 C3 0.5(2) . . . . ?
N1 N2 C4 C5 -178.77(19) . . . . ?
N1 C2 C3 C4 -1.1(2) . . . . ?
N2 N1 C2 C1 -174.52(19) . . . . ?
N2 N1 C2 C3 1.5(2) . . . . ?
N2 N1 B1 N3 -46.3(2) . . . . ?
N2 N1 B1 N5 72.5(2) . . . . ?
N2 C4 C3 C2 0.4(2) . . . . ?
N2 C4 C5 C6 -153.1(2) . . . . ?
N2 C4 C5 C10 28.9(3) . . . . ?
N3 N4 C14 C13 0.9(2) . . . . ?
N3 N4 C14 C15 -177.95(19) . . . . ?
N4 N3 C12 C11 -179.1(2) . . . . ?
N4 N3 C12 C13 0.6(2) . . . . ?
N4 N3 B1 N1 72.5(2) . . . . ?
N4 N3 B1 N5 -46.4(3) . . . . ?
N4 C14 C13 C12 -0.5(3) . . . . ?
N4 C14 C15 C16 -143.9(2) . . . . ?
N4 C14 C15 C20 38.0(3) . . . . ?
N5 N6 C24 C23 0.1(2) . . . . ?
N5 N6 C24 C25 179.15(19) . . . . ?
N5 C22 C23 C24 -0.2(2) . . . . ?
N6 N5 C22 C21 -179.0(2) . . . . ?
N6 N5 C22 C23 0.3(2) . . . . ?
N6 N5 B1 N1 -47.9(3) . . . . ?
N6 N5 B1 N3 70.5(2) . . . . ?
N6 C24 C23 C22 0.1(3) . . . . ?
N6 C24 C25 C26 -151.4(2) . . . . ?
N6 C24 C25 C30 27.8(3) . . . . ?
N7 C38 C33 N8 -0.6(3) . . . . ?
N7 C38 C33 C34 179.1(2) . . . . ?
N7 C38 C37 C36 -179.8(2) . . . . ?
N8 C33 C34 C35 -179.7(3) . . . . ?
C1 C2 C3 C4 174.6(2) . . . . ?
C2 N1 B1 N3 131.8(2) . . . . ?
C2 N1 B1 N5 -109.3(2) . . . . ?
C3 C4 C5 C6 27.7(3) . . . . ?
C3 C4 C5 C10 -150.3(2) . . . . ?
C4 N2 N1 C2 -1.3(2) . . . . ?
C4 N2 N1 B1 177.20(18) . . . . ?
C4 C5 C6 C7 -178.2(2) . . . . ?
C5 C4 C3 C2 179.7(2) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C5 C10 C9 C8 -0.3(4) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C9 C10 C5 C4 178.3(2) . . . . ?
C9 C10 C5 C6 0.3(3) . . . . ?
C10 C5 C6 C7 -0.1(4) . . . . ?
C10 C9 C8 C7 0.1(4) . . . . ?
C12 N3 N4 Zn1 157.72(14) . . . . ?
C12 N3 N4 C14 -0.9(2) . . . . ?
C12 N3 B1 N1 -103.6(3) . . . . ?
C12 N3 B1 N5 137.5(2) . . . . ?
C13 C14 C15 C16 37.5(3) . . . . ?
C13 C14 C15 C20 -140.6(2) . . . . ?
C14 C13 C12 N3 0.0(2) . . . . ?
C14 C13 C12 C11 179.7(2) . . . . ?
C14 C15 C16 C17 -178.2(2) . . . . ?
C14 C15 C20 C19 177.5(2) . . . . ?
C15 C14 C13 C12 178.2(2) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C15 C20 C19 C18 0.7(4) . . . . ?
C16 C15 C20 C19 -0.6(4) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C19 C18 C17 C16 -0.5(4) . . . . ?
C20 C15 C16 C17 -0.1(4) . . . . ?
C21 C22 C23 C24 179.0(2) . . . . ?
C22 N5 N6 Zn1 165.94(14) . . . . ?
C22 N5 N6 C24 -0.2(2) . . . . ?
C22 N5 B1 N1 130.8(2) . . . . ?
C22 N5 B1 N3 -110.8(2) . . . . ?
C23 C24 C25 C26 27.5(3) . . . . ?
C23 C24 C25 C30 -153.3(2) . . . . ?
C24 C25 C26 C27 177.7(2) . . . . ?
C24 C25 C30 C29 -177.9(2) . . . . ?
C25 C24 C23 C22 -178.9(2) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C25 C30 C29 C28 0.2(4) . . . . ?
C26 C25 C30 C29 1.3(3) . . . . ?
C26 C27 C28 C29 1.2(4) . . . . ?
C27 C28 C29 C30 -1.5(4) . . . . ?
C30 C25 C26 C27 -1.6(3) . . . . ?
C31 N7 C38 C33 0.0(3) . . . . ?
C31 N7 C38 C37 179.9(3) . . . . ?
C31 N8 C33 C34 -178.7(3) . . . . ?
C31 N8 C33 C38 1.0(3) . . . . ?
C32 N8 C31 S1 2.3(4) . . . . ?
C32 N8 C31 N7 -177.4(3) . . . . ?
C32 N8 C33 C34 -2.3(5) . . . . ?
C32 N8 C33 C38 177.4(3) . . . . ?
C33 N8 C31 S1 178.58(17) . . . . ?
C33 N8 C31 N7 -1.1(3) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C33 C38 C37 C36 0.1(4) . . . . ?
C34 C35 C36 C37 -0.9(4) . . . . ?
C37 C38 C33 N8 179.4(2) . . . . ?
C37 C38 C33 C34 -0.8(4) . . . . ?
C38 N7 C31 S1 -178.98(18) . . . . ?
C38 N7 C31 N8 0.7(3) . . . . ?
C38 C33 C34 C35 0.7(4) . . . . ?
C38 C37 C36 C35 0.8(4) . . . . ?
B1 N1 C2 C1 7.2(3) . . . . ?
B1 N1 C2 C3 -176.8(2) . . . . ?
B1 N3 N4 Zn1 -19.1(2) . . . . ?
B1 N3 N4 C14 -177.75(18) . . . . ?
B1 N3 C12 C11 -2.8(4) . . . . ?
B1 N3 C12 C13 176.9(2) . . . . ?
B1 N5 N6 Zn1 -15.2(2) . . . . ?
B1 N5 N6 C24 178.67(19) . . . . ?
B1 N5 C22 C21 2.2(4) . . . . ?
B1 N5 C22 C23 -178.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_357_mono
_database_code_depnum_ccdc_archive 'CCDC 2211574'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2022-10-07 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-06-03
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 N5 S Zn, C24 H20 B'
_chemical_formula_sum            'C50 H44 B N5 S Zn'
_chemical_formula_weight         823.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7128(7)
_cell_length_b                   9.8315(5)
_cell_length_c                   35.780(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.106(2)
_cell_angle_gamma                90
_cell_volume                     4103.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6097
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1538 before and 0.0808 after correction.
The Ratio of minimum to maximum transmission is 0.8180.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            80358
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_min         2.689
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6520
_reflns_number_total             8464
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+2.3824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00Q(H00C,H00E), C00W(H00G,H00H), C011(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00F(H00F), C00H(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R),
 C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C019(H019), C01B(H01C), C01C(H01D), C01D(H01G), C01E(H01E), C01F(H01F),
 C01G(H01M), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.78195(2) 0.24667(2) 0.40960(2) 0.02105(7) Uani 1 1 d . . . . .
S1 S 0.89043(5) 0.36614(6) 0.45708(2) 0.02988(14) Uani 1 1 d . . . . .
N1 N 0.68834(15) 0.13406(17) 0.36075(4) 0.0230(4) Uani 1 1 d . . . . .
N2 N 0.81444(14) 0.36529(17) 0.36253(5) 0.0223(4) Uani 1 1 d . . . . .
N3 N 0.86333(14) 0.05801(17) 0.41202(5) 0.0228(4) Uani 1 1 d . . . . .
N4 N 0.61620(15) 0.23914(17) 0.42551(5) 0.0233(4) Uani 1 1 d . . . . .
N5 N 0.86292(16) 0.61578(18) 0.48700(5) 0.0257(4) Uani 1 1 d . . . . .
H006 H 0.926(2) 0.603(3) 0.5024(7) 0.043(7) Uiso 1 1 d . . . . .
C1 C 0.65863(19) 0.2354(2) 0.33121(6) 0.0282(5) Uani 1 1 d . . . . .
H01A H 0.589605 0.283532 0.336524 0.034 Uiso 1 1 calc R U . . .
H01B H 0.643935 0.190094 0.307184 0.034 Uiso 1 1 calc R U . . .
C2 C 0.75588(18) 0.3349(2) 0.32952(6) 0.0237(4) Uani 1 1 d . . . . .
C3 C 0.78241(19) 0.3928(2) 0.29626(6) 0.0280(5) Uani 1 1 d . . . . .
H00A H 0.742203 0.368196 0.273686 0.034 Uiso 1 1 calc R U . . .
C4 C 0.8693(2) 0.4876(2) 0.29693(6) 0.0310(5) Uani 1 1 d . . . . .
H01C H 0.888313 0.527817 0.274782 0.037 Uiso 1 1 calc R U . . .
C5 C 0.92784(19) 0.5222(2) 0.33074(7) 0.0307(5) Uani 1 1 d . . . . .
H00P H 0.985580 0.587392 0.331891 0.037 Uiso 1 1 calc R U . . .
C6 C 0.89874(18) 0.4579(2) 0.36284(6) 0.0266(5) Uani 1 1 d . . . . .
H00B H 0.939192 0.479528 0.385613 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7691(2) 0.0319(2) 0.34904(6) 0.0293(5) Uani 1 1 d . . . . .
H00C H 0.817561 0.072789 0.331501 0.035 Uiso 1 1 calc R U . . .
H00E H 0.726695 -0.041776 0.336219 0.035 Uiso 1 1 calc R U . . .
C8 C 0.84307(18) -0.0245(2) 0.38203(6) 0.0250(5) Uani 1 1 d . . . . .
C9 C 0.89396(19) -0.1512(2) 0.38098(6) 0.0305(5) Uani 1 1 d . . . . .
H01F H 0.877619 -0.207793 0.360362 0.037 Uiso 1 1 calc R U . . .
C10 C 0.96936(19) -0.1938(2) 0.41073(6) 0.0303(5) Uani 1 1 d . . . . .
H019 H 1.005483 -0.277870 0.410135 0.036 Uiso 1 1 calc R U . . .
C11 C 0.98971(19) -0.1085(2) 0.44131(6) 0.0298(5) Uani 1 1 d . . . . .
H00Y H 1.039858 -0.134188 0.461703 0.036 Uiso 1 1 calc R U . . .
C12 C 0.93432(18) 0.0151(2) 0.44101(6) 0.0268(5) Uani 1 1 d . . . . .
H00Z H 0.946818 0.071329 0.461883 0.032 Uiso 1 1 calc R U . . .
C13 C 0.58625(19) 0.0748(2) 0.37509(6) 0.0288(5) Uani 1 1 d . . . . .
H00G H 0.605973 -0.011015 0.387395 0.035 Uiso 1 1 calc R U . . .
H00H H 0.528823 0.057198 0.354422 0.035 Uiso 1 1 calc R U . . .
C14 C 0.53829(18) 0.1711(2) 0.40264(6) 0.0256(5) Uani 1 1 d . . . . .
C15 C 0.42187(19) 0.1843(2) 0.40598(6) 0.0314(5) Uani 1 1 d . . . . .
H01E H 0.368912 0.139233 0.389463 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3855(2) 0.2652(2) 0.43416(7) 0.0359(6) Uani 1 1 d . . . . .
H01J H 0.307657 0.278079 0.436229 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4654(2) 0.3266(2) 0.45911(6) 0.0341(5) Uani 1 1 d . . . . .
H01D H 0.442657 0.376691 0.479214 0.041 Uiso 1 1 calc R U . . .
C18 C 0.57985(19) 0.3127(2) 0.45381(6) 0.0271(5) Uani 1 1 d . . . . .
H00F H 0.633896 0.355726 0.470393 0.033 Uiso 1 1 calc R U . . .
C19 C 0.82366(18) 0.5253(2) 0.45897(6) 0.0252(5) Uani 1 1 d . . . . .
C20 C 0.73025(19) 0.5819(2) 0.43883(6) 0.0269(5) Uani 1 1 d . . . . .
H00D H 0.6804(19) 0.543(2) 0.4169(7) 0.035(6) Uiso 1 1 d . . . . .
C21 C 0.70806(19) 0.7105(2) 0.45552(6) 0.0265(5) Uani 1 1 d . . . . .
C22 C 0.6234(2) 0.8105(2) 0.44906(7) 0.0335(5) Uani 1 1 d . . . . .
H01H H 0.565657 0.800735 0.429673 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6271(2) 0.9240(2) 0.47195(7) 0.0394(6) Uani 1 1 d . . . . .
H01L H 0.570709 0.990316 0.467932 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7132(2) 0.9410(2) 0.50079(7) 0.0394(6) Uani 1 1 d . . . . .
H01K H 0.714154 1.019125 0.515487 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7979(2) 0.8439(2) 0.50809(7) 0.0336(5) Uani 1 1 d . . . . .
H01I H 0.855629 0.855259 0.527409 0.040 Uiso 1 1 calc R U . . .
C26 C 0.79330(18) 0.7286(2) 0.48545(6) 0.0260(5) Uani 1 1 d . . . . .
C27 C 0.57228(17) 0.2927(2) 0.17963(6) 0.0229(5) Uani 1 1 d . . . . .
C28 C 0.48947(18) 0.2178(2) 0.15771(6) 0.0261(5) Uani 1 1 d . . . . .
H00U H 0.507340 0.185094 0.134544 0.031 Uiso 1 1 calc R U . . .
C29 C 0.38108(19) 0.1904(2) 0.16932(7) 0.0336(5) Uani 1 1 d . . . . .
H014 H 0.328752 0.140030 0.153913 0.040 Uiso 1 1 calc R U . . .
C30 C 0.3509(2) 0.2374(2) 0.20339(7) 0.0346(5) Uani 1 1 d . . . . .
H01M H 0.278791 0.218592 0.211117 0.042 Uiso 1 1 calc R U . . .
C31 C 0.42929(19) 0.3126(2) 0.22585(7) 0.0328(5) Uani 1 1 d . . . . .
H013 H 0.409878 0.346238 0.248742 0.039 Uiso 1 1 calc R U . . .
C32 C 0.53718(19) 0.3381(2) 0.21419(6) 0.0290(5) Uani 1 1 d . . . . .
H00X H 0.589007 0.387624 0.230007 0.035 Uiso 1 1 calc R U . . .
C33 C 0.77820(18) 0.1102(2) 0.12704(6) 0.0257(5) Uani 1 1 d . . . . .
H00J H 0.805806 0.068005 0.149290 0.031 Uiso 1 1 calc R U . . .
C34 C 0.79339(19) 0.0453(2) 0.09326(6) 0.0309(5) Uani 1 1 d . . . . .
H015 H 0.831874 -0.037454 0.093351 0.037 Uiso 1 1 calc R U . . .
C35 C 0.7518(2) 0.1030(2) 0.05970(6) 0.0318(5) Uani 1 1 d . . . . .
H010 H 0.761930 0.060257 0.037047 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6944(2) 0.2259(2) 0.06043(6) 0.0331(5) Uani 1 1 d . . . . .
H017 H 0.664350 0.265448 0.038073 0.040 Uiso 1 1 calc R U . . .
C37 C 0.6816(2) 0.2905(2) 0.09422(6) 0.0278(5) Uani 1 1 d . . . . .
H016 H 0.643599 0.373623 0.093834 0.033 Uiso 1 1 calc R U . . .
C38 C 0.72343(17) 0.2357(2) 0.12902(5) 0.0209(4) Uani 1 1 d . . . . .
C39 C 0.74368(17) 0.4755(2) 0.16564(5) 0.0201(4) Uani 1 1 d . . . . .
C40 C 0.82988(17) 0.5131(2) 0.14269(6) 0.0235(5) Uani 1 1 d . . . . .
H00K H 0.858926 0.447028 0.127539 0.028 Uiso 1 1 calc R U . . .
C41 C 0.87375(18) 0.6442(2) 0.14153(6) 0.0272(5) Uani 1 1 d . . . . .
H00O H 0.931149 0.663605 0.125978 0.033 Uiso 1 1 calc R U . . .
C42 C 0.83251(19) 0.7459(2) 0.16340(6) 0.0297(5) Uani 1 1 d . . . . .
H00N H 0.861698 0.833758 0.162854 0.036 Uiso 1 1 calc R U . . .
C43 C 0.7474(2) 0.7139(2) 0.18595(6) 0.0304(5) Uani 1 1 d . . . . .
H00R H 0.718174 0.781336 0.200659 0.037 Uiso 1 1 calc R U . . .
C44 C 0.70402(18) 0.5820(2) 0.18713(6) 0.0255(5) Uani 1 1 d . . . . .
H00M H 0.646579 0.563933 0.202788 0.031 Uiso 1 1 calc R U . . .
C45 C 0.78982(17) 0.2440(2) 0.20286(5) 0.0214(4) Uani 1 1 d . . . . .
C46 C 0.89887(17) 0.2952(2) 0.21483(6) 0.0228(4) Uani 1 1 d . . . . .
H00V H 0.925432 0.370941 0.202660 0.027 Uiso 1 1 calc R U . . .
C47 C 0.96895(19) 0.2378(2) 0.24405(6) 0.0269(5) Uani 1 1 d . . . . .
H01G H 1.040022 0.276317 0.251297 0.032 Uiso 1 1 calc R U . . .
C48 C 0.93325(19) 0.1237(2) 0.26237(6) 0.0282(5) Uani 1 1 d . . . . .
H00I H 0.979264 0.085583 0.282180 0.034 Uiso 1 1 calc R U . . .
C49 C 0.8278(2) 0.0671(2) 0.25071(6) 0.0292(5) Uani 1 1 d . . . . .
H012 H 0.803591 -0.011199 0.262263 0.035 Uiso 1 1 calc R U . . .
C50 C 0.75788(18) 0.1268(2) 0.22180(6) 0.0247(5) Uani 1 1 d . . . . .
H00L H 0.687053 0.087406 0.214715 0.030 Uiso 1 1 calc R U . . .
B1 B 0.7056(2) 0.3140(2) 0.16880(6) 0.0209(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S1 2.3444(6) . ?
Zn1 N1 2.2675(16) . ?
Zn1 N2 2.1107(17) . ?
Zn1 N3 2.0836(17) . ?
Zn1 N4 2.0725(17) . ?
S1 C19 1.754(2) . ?
N1 C1 1.471(3) . ?
N1 C7 1.466(3) . ?
N1 C13 1.463(3) . ?
N2 C2 1.346(3) . ?
N2 C6 1.342(3) . ?
N3 C8 1.349(3) . ?
N3 C12 1.339(3) . ?
N4 C14 1.348(3) . ?
N4 C18 1.344(3) . ?
N5 H006 0.89(3) . ?
N5 C19 1.388(3) . ?
N5 C26 1.375(3) . ?
C1 H01A 0.9700 . ?
C1 H01B 0.9700 . ?
C2 C1 1.507(3) . ?
C2 C3 1.379(3) . ?
C3 H00A 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H01C 0.9300 . ?
C5 C4 1.379(3) . ?
C5 H00P 0.9300 . ?
C6 C5 1.380(3) . ?
C6 H00B 0.9300 . ?
C7 H00C 0.9700 . ?
C7 H00E 0.9700 . ?
C8 C7 1.506(3) . ?
C8 C9 1.384(3) . ?
C9 H01F 0.9300 . ?
C10 C9 1.386(3) . ?
C10 H019 0.9300 . ?
C11 C10 1.382(3) . ?
C11 H00Y 0.9300 . ?
C11 C12 1.378(3) . ?
C12 H00Z 0.9300 . ?
C13 H00G 0.9700 . ?
C13 H00H 0.9700 . ?
C14 C13 1.511(3) . ?
C14 C15 1.385(3) . ?
C15 H01E 0.9300 . ?
C15 C16 1.381(3) . ?
C16 H01J 0.9300 . ?
C17 C16 1.375(3) . ?
C17 H01D 0.9300 . ?
C18 C17 1.377(3) . ?
C18 H00F 0.9300 . ?
C19 C20 1.373(3) . ?
C20 H00D 1.01(2) . ?
C20 C21 1.432(3) . ?
C21 C22 1.401(3) . ?
C22 H01H 0.9300 . ?
C22 C23 1.383(3) . ?
C23 H01L 0.9300 . ?
C24 C23 1.388(4) . ?
C24 H01K 0.9300 . ?
C25 C24 1.385(3) . ?
C25 H01I 0.9300 . ?
C26 C21 1.409(3) . ?
C26 C25 1.392(3) . ?
C27 C28 1.401(3) . ?
C27 C32 1.410(3) . ?
C27 B1 1.655(3) . ?
C28 H00U 0.9300 . ?
C28 C29 1.397(3) . ?
C29 H014 0.9300 . ?
C29 C30 1.379(3) . ?
C30 H01M 0.9300 . ?
C31 C30 1.381(3) . ?
C31 H013 0.9300 . ?
C32 C31 1.388(3) . ?
C32 H00X 0.9300 . ?
C33 H00J 0.9300 . ?
C33 C34 1.392(3) . ?
C34 H015 0.9300 . ?
C35 C34 1.377(3) . ?
C35 H010 0.9300 . ?
C35 C36 1.384(3) . ?
C36 H017 0.9300 . ?
C37 C36 1.386(3) . ?
C37 H016 0.9300 . ?
C38 C33 1.395(3) . ?
C38 C37 1.405(3) . ?
C38 B1 1.648(3) . ?
C39 C40 1.406(3) . ?
C39 C44 1.402(3) . ?
C39 B1 1.656(3) . ?
C40 H00K 0.9300 . ?
C40 C41 1.389(3) . ?
C41 H00O 0.9300 . ?
C42 C41 1.383(3) . ?
C42 H00N 0.9300 . ?
C42 C43 1.374(3) . ?
C43 H00R 0.9300 . ?
C44 C43 1.395(3) . ?
C44 H00M 0.9300 . ?
C45 C46 1.404(3) . ?
C45 B1 1.649(3) . ?
C46 H00V 0.9300 . ?
C46 C47 1.390(3) . ?
C47 H01G 0.9300 . ?
C48 C47 1.383(3) . ?
C48 H00I 0.9300 . ?
C48 C49 1.385(3) . ?
C49 H012 0.9300 . ?
C50 C45 1.405(3) . ?
C50 C49 1.390(3) . ?
C50 H00L 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 S1 175.49(5) . . ?
N2 Zn1 S1 100.18(5) . . ?
N2 Zn1 N1 76.35(6) . . ?
N3 Zn1 S1 101.51(5) . . ?
N3 Zn1 N1 77.61(6) . . ?
N3 Zn1 N2 114.25(6) . . ?
N4 Zn1 S1 106.23(5) . . ?
N4 Zn1 N1 78.09(6) . . ?
N4 Zn1 N2 118.60(6) . . ?
N4 Zn1 N3 113.14(7) . . ?
C19 S1 Zn1 105.09(7) . . ?
C1 N1 Zn1 106.87(12) . . ?
C7 N1 Zn1 105.95(12) . . ?
C7 N1 C1 112.08(16) . . ?
C13 N1 Zn1 106.15(12) . . ?
C13 N1 C1 111.90(17) . . ?
C13 N1 C7 113.30(17) . . ?
C2 N2 Zn1 117.61(13) . . ?
C6 N2 Zn1 123.56(14) . . ?
C6 N2 C2 118.37(18) . . ?
C8 N3 Zn1 117.04(14) . . ?
C12 N3 Zn1 124.25(14) . . ?
C12 N3 C8 118.70(18) . . ?
C14 N4 Zn1 116.82(14) . . ?
C18 N4 Zn1 123.71(14) . . ?
C18 N4 C14 118.79(18) . . ?
C19 N5 H006 124.2(16) . . ?
C26 N5 H006 126.4(16) . . ?
C26 N5 C19 109.30(18) . . ?
N1 C1 H01A 109.7 . . ?
N1 C1 H01B 109.7 . . ?
N1 C1 C2 109.69(17) . . ?
H01A C1 H01B 108.2 . . ?
C2 C1 H01A 109.7 . . ?
C2 C1 H01B 109.7 . . ?
N2 C2 C1 115.93(18) . . ?
N2 C2 C3 121.9(2) . . ?
C3 C2 C1 122.12(19) . . ?
C2 C3 H00A 120.4 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H00A 120.4 . . ?
C3 C4 H01C 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C5 C4 H01C 120.3 . . ?
C4 C5 H00P 120.8 . . ?
C4 C5 C6 118.5(2) . . ?
C6 C5 H00P 120.8 . . ?
N2 C6 C5 122.7(2) . . ?
N2 C6 H00B 118.7 . . ?
C5 C6 H00B 118.7 . . ?
N1 C7 H00C 109.3 . . ?
N1 C7 H00E 109.3 . . ?
N1 C7 C8 111.63(17) . . ?
H00C C7 H00E 108.0 . . ?
C8 C7 H00C 109.3 . . ?
C8 C7 H00E 109.3 . . ?
N3 C8 C7 116.77(18) . . ?
N3 C8 C9 121.2(2) . . ?
C9 C8 C7 121.95(19) . . ?
C8 C9 H01F 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C10 C9 H01F 120.1 . . ?
C9 C10 H019 120.7 . . ?
C11 C10 C9 118.6(2) . . ?
C11 C10 H019 120.7 . . ?
C10 C11 H00Y 120.6 . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 H00Y 120.6 . . ?
N3 C12 C11 122.9(2) . . ?
N3 C12 H00Z 118.5 . . ?
C11 C12 H00Z 118.5 . . ?
N1 C13 H00G 109.7 . . ?
N1 C13 H00H 109.7 . . ?
N1 C13 C14 110.01(17) . . ?
H00G C13 H00H 108.2 . . ?
C14 C13 H00G 109.7 . . ?
C14 C13 H00H 109.7 . . ?
N4 C14 C13 115.85(18) . . ?
N4 C14 C15 121.3(2) . . ?
C15 C14 C13 122.73(19) . . ?
C14 C15 H01E 120.4 . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H01E 120.4 . . ?
C15 C16 H01J 120.3 . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H01J 120.3 . . ?
C16 C17 H01D 120.6 . . ?
C16 C17 C18 118.8(2) . . ?
C18 C17 H01D 120.6 . . ?
N4 C18 C17 122.3(2) . . ?
N4 C18 H00F 118.8 . . ?
C17 C18 H00F 118.8 . . ?
N5 C19 S1 118.66(16) . . ?
C20 C19 S1 132.73(17) . . ?
C20 C19 N5 108.48(19) . . ?
C19 C20 H00D 129.1(13) . . ?
C19 C20 C21 107.73(19) . . ?
C21 C20 H00D 123.1(13) . . ?
C22 C21 C20 134.7(2) . . ?
C22 C21 C26 118.7(2) . . ?
C26 C21 C20 106.61(19) . . ?
C21 C22 H01H 120.5 . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 H01H 120.5 . . ?
C22 C23 H01L 119.3 . . ?
C22 C23 C24 121.3(2) . . ?
C24 C23 H01L 119.3 . . ?
C23 C24 H01K 119.4 . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 H01K 119.4 . . ?
C24 C25 H01I 121.2 . . ?
C24 C25 C26 117.5(2) . . ?
C26 C25 H01I 121.2 . . ?
N5 C26 C21 107.85(18) . . ?
N5 C26 C25 129.9(2) . . ?
C25 C26 C21 122.2(2) . . ?
C28 C27 C32 114.58(19) . . ?
C28 C27 B1 123.79(18) . . ?
C32 C27 B1 121.33(18) . . ?
C27 C28 H00U 118.8 . . ?
C29 C28 C27 122.5(2) . . ?
C29 C28 H00U 118.8 . . ?
C28 C29 H014 119.7 . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H014 119.7 . . ?
C29 C30 H01M 120.5 . . ?
C29 C30 C31 119.0(2) . . ?
C31 C30 H01M 120.5 . . ?
C30 C31 H013 120.1 . . ?
C30 C31 C32 119.9(2) . . ?
C32 C31 H013 120.1 . . ?
C27 C32 H00X 118.3 . . ?
C31 C32 C27 123.4(2) . . ?
C31 C32 H00X 118.3 . . ?
C34 C33 H00J 118.5 . . ?
C34 C33 C38 123.0(2) . . ?
C38 C33 H00J 118.5 . . ?
C33 C34 H015 119.8 . . ?
C35 C34 C33 120.4(2) . . ?
C35 C34 H015 119.8 . . ?
C34 C35 H010 120.7 . . ?
C34 C35 C36 118.6(2) . . ?
C36 C35 H010 120.7 . . ?
C35 C36 H017 119.8 . . ?
C35 C36 C37 120.5(2) . . ?
C37 C36 H017 119.8 . . ?
C36 C37 H016 118.6 . . ?
C36 C37 C38 122.8(2) . . ?
C38 C37 H016 118.6 . . ?
C33 C38 C37 114.83(19) . . ?
C33 C38 B1 123.47(18) . . ?
C37 C38 B1 121.69(18) . . ?
C40 C39 B1 120.26(18) . . ?
C44 C39 C40 114.47(18) . . ?
C44 C39 B1 125.01(18) . . ?
C39 C40 H00K 118.4 . . ?
C41 C40 C39 123.2(2) . . ?
C41 C40 H00K 118.4 . . ?
C40 C41 H00O 119.8 . . ?
C42 C41 C40 120.3(2) . . ?
C42 C41 H00O 119.8 . . ?
C41 C42 H00N 120.8 . . ?
C43 C42 C41 118.4(2) . . ?
C43 C42 H00N 120.8 . . ?
C42 C43 H00R 119.5 . . ?
C42 C43 C44 121.0(2) . . ?
C44 C43 H00R 119.5 . . ?
C39 C44 H00M 118.7 . . ?
C43 C44 C39 122.6(2) . . ?
C43 C44 H00M 118.7 . . ?
C46 C45 C50 114.91(18) . . ?
C46 C45 B1 122.99(18) . . ?
C50 C45 B1 122.10(18) . . ?
C45 C46 H00V 118.5 . . ?
C47 C46 C45 123.0(2) . . ?
C47 C46 H00V 118.5 . . ?
C46 C47 H01G 119.9 . . ?
C48 C47 C46 120.2(2) . . ?
C48 C47 H01G 119.9 . . ?
C47 C48 H00I 120.6 . . ?
C47 C48 C49 118.82(19) . . ?
C49 C48 H00I 120.6 . . ?
C48 C49 H012 119.8 . . ?
C48 C49 C50 120.4(2) . . ?
C50 C49 H012 119.8 . . ?
C45 C50 H00L 118.6 . . ?
C49 C50 C45 122.7(2) . . ?
C49 C50 H00L 118.6 . . ?
C27 B1 C39 113.78(17) . . ?
C38 B1 C27 109.74(16) . . ?
C38 B1 C39 109.47(16) . . ?
C38 B1 C45 109.25(16) . . ?
C45 B1 C27 106.81(16) . . ?
C45 B1 C39 107.66(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 S1 C19 N5 174.43(15) . . . . ?
Zn1 S1 C19 C20 -0.9(2) . . . . ?
Zn1 N1 C1 C2 39.10(19) . . . . ?
Zn1 N1 C7 C8 35.16(19) . . . . ?
Zn1 N1 C13 C14 36.90(19) . . . . ?
Zn1 N2 C2 C1 10.4(2) . . . . ?
Zn1 N2 C2 C3 -170.51(16) . . . . ?
Zn1 N2 C6 C5 171.71(15) . . . . ?
Zn1 N3 C8 C7 3.4(2) . . . . ?
Zn1 N3 C8 C9 179.53(15) . . . . ?
Zn1 N3 C12 C11 -177.91(16) . . . . ?
Zn1 N4 C14 C13 17.6(2) . . . . ?
Zn1 N4 C14 C15 -165.78(16) . . . . ?
Zn1 N4 C18 C17 166.85(16) . . . . ?
S1 C19 C20 C21 173.85(18) . . . . ?
N2 C2 C1 N1 -34.6(3) . . . . ?
N2 C2 C3 C4 -1.9(3) . . . . ?
N2 C6 C5 C4 -1.4(3) . . . . ?
N3 C8 C7 N1 -28.0(3) . . . . ?
N3 C8 C9 C10 -1.6(3) . . . . ?
N4 C14 C13 N1 -38.3(2) . . . . ?
N4 C14 C15 C16 -2.2(3) . . . . ?
N4 C18 C17 C16 -1.3(3) . . . . ?
N5 C19 C20 C21 -1.8(2) . . . . ?
N5 C26 C21 C20 -0.6(2) . . . . ?
N5 C26 C21 C22 177.65(19) . . . . ?
N5 C26 C25 C24 -177.9(2) . . . . ?
C1 N1 C7 C8 151.37(17) . . . . ?
C1 N1 C13 C14 -79.3(2) . . . . ?
C1 C2 C3 C4 177.2(2) . . . . ?
C2 N2 C6 C5 -0.3(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C2 C1 N1 146.24(19) . . . . ?
C6 N2 C2 C1 -177.15(18) . . . . ?
C6 N2 C2 C3 2.0(3) . . . . ?
C6 C5 C4 C3 1.5(3) . . . . ?
C7 N1 C1 C2 -76.6(2) . . . . ?
C7 N1 C13 C14 152.76(17) . . . . ?
C7 C8 C9 C10 174.3(2) . . . . ?
C8 N3 C12 C11 1.4(3) . . . . ?
C9 C8 C7 N1 155.95(19) . . . . ?
C10 C11 C12 N3 -1.5(3) . . . . ?
C11 C10 C9 C8 1.5(3) . . . . ?
C12 N3 C8 C7 -175.94(18) . . . . ?
C12 N3 C8 C9 0.2(3) . . . . ?
C12 C11 C10 C9 0.0(3) . . . . ?
C13 N1 C1 C2 154.90(17) . . . . ?
C13 N1 C7 C8 -80.8(2) . . . . ?
C13 C14 C15 C16 174.1(2) . . . . ?
C14 N4 C18 C17 -3.4(3) . . . . ?
C14 C15 C16 C17 -2.5(3) . . . . ?
C15 C14 C13 N1 145.2(2) . . . . ?
C18 N4 C14 C13 -171.47(18) . . . . ?
C18 N4 C14 C15 5.1(3) . . . . ?
C18 C17 C16 C15 4.2(3) . . . . ?
C19 N5 C26 C21 -0.5(2) . . . . ?
C19 N5 C26 C25 178.8(2) . . . . ?
C19 C20 C21 C22 -176.3(2) . . . . ?
C19 C20 C21 C26 1.5(2) . . . . ?
C20 C21 C22 C23 178.3(2) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C21 C26 C25 C24 1.4(3) . . . . ?
C25 C24 C23 C22 -1.0(4) . . . . ?
C25 C26 C21 C20 -180.0(2) . . . . ?
C25 C26 C21 C22 -1.7(3) . . . . ?
C26 N5 C19 S1 -174.89(15) . . . . ?
C26 N5 C19 C20 1.5(2) . . . . ?
C26 C21 C22 C23 0.7(3) . . . . ?
C26 C25 C24 C23 0.0(3) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C27 C32 C31 C30 1.1(3) . . . . ?
C28 C27 C32 C31 -0.6(3) . . . . ?
C28 C27 B1 C38 0.4(3) . . . . ?
C28 C27 B1 C39 123.4(2) . . . . ?
C28 C27 B1 C45 -117.9(2) . . . . ?
C28 C29 C30 C31 0.3(3) . . . . ?
C32 C27 C28 C29 -0.1(3) . . . . ?
C32 C27 B1 C38 173.70(18) . . . . ?
C32 C27 B1 C39 -63.3(2) . . . . ?
C32 C27 B1 C45 55.4(2) . . . . ?
C32 C31 C30 C29 -1.0(3) . . . . ?
C33 C38 C37 C36 -0.6(3) . . . . ?
C33 C38 B1 C27 -101.8(2) . . . . ?
C33 C38 B1 C39 132.62(19) . . . . ?
C33 C38 B1 C45 15.0(3) . . . . ?
C34 C35 C36 C37 1.3(3) . . . . ?
C36 C35 C34 C33 -0.3(3) . . . . ?
C37 C38 C33 C34 1.7(3) . . . . ?
C37 C38 B1 C27 76.8(2) . . . . ?
C37 C38 B1 C39 -48.8(3) . . . . ?
C37 C38 B1 C45 -166.45(18) . . . . ?
C38 C33 C34 C35 -1.3(3) . . . . ?
C38 C37 C36 C35 -0.9(4) . . . . ?
C39 C40 C41 C42 -0.4(3) . . . . ?
C39 C44 C43 C42 -0.2(3) . . . . ?
C40 C39 C44 C43 -0.4(3) . . . . ?
C40 C39 B1 C27 -153.59(18) . . . . ?
C40 C39 B1 C38 -30.4(2) . . . . ?
C40 C39 B1 C45 88.2(2) . . . . ?
C41 C42 C43 C44 0.6(3) . . . . ?
C43 C42 C41 C40 -0.3(3) . . . . ?
C44 C39 C40 C41 0.8(3) . . . . ?
C44 C39 B1 C27 32.7(3) . . . . ?
C44 C39 B1 C38 155.92(19) . . . . ?
C44 C39 B1 C45 -85.4(2) . . . . ?
C45 C46 C47 C48 1.2(3) . . . . ?
C45 C50 C49 C48 0.8(3) . . . . ?
C46 C45 B1 C27 -146.33(19) . . . . ?
C46 C45 B1 C38 95.0(2) . . . . ?
C46 C45 B1 C39 -23.8(3) . . . . ?
C47 C48 C49 C50 -1.9(3) . . . . ?
C49 C48 C47 C46 0.9(3) . . . . ?
C49 C50 C45 C46 1.2(3) . . . . ?
C49 C50 C45 B1 -179.64(19) . . . . ?
C50 C45 C46 C47 -2.2(3) . . . . ?
C50 C45 B1 C27 34.6(2) . . . . ?
C50 C45 B1 C38 -84.1(2) . . . . ?
C50 C45 B1 C39 157.12(18) . . . . ?
B1 C27 C28 C29 173.6(2) . . . . ?
B1 C27 C32 C31 -174.5(2) . . . . ?
B1 C38 C33 C34 -179.6(2) . . . . ?
B1 C38 C37 C36 -179.3(2) . . . . ?
B1 C39 C40 C41 -173.53(19) . . . . ?
B1 C39 C44 C43 173.6(2) . . . . ?
B1 C45 C46 C47 178.66(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_292
_database_code_depnum_ccdc_archive 'CCDC 2211576'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2022-10-07 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-04-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H34 B N7 S2 Zn, 0.5(C6 H6)'
_chemical_formula_sum            'C42 H37 B N7 S2 Zn'
_chemical_formula_weight         780.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   16.078(2)
_cell_length_b                   20.118(3)
_cell_length_c                   23.900(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.684(4)
_cell_angle_gamma                90
_cell_volume                     7642(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1422 before and 0.0867 after correction.
The Ratio of minimum to maximum transmission is 0.8121.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3439
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            176725
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.263
_diffrn_reflns_theta_min         2.480
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10828
_reflns_number_total             13706
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.209
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         13706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.1325
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+162.8532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3099
_refine_ls_wR_factor_ref         0.3223
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2A)
1.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00U(H00U), C00V(H00V), C00X(H00X), C012(H012), C015(H015),
 C017(H017), C019(H019), C01B(H01B), C01D(H01R), C01H(H01H), C01J(H01V),
 C01K(H01W), C01L(H01L), C01M(H01Z), C01N(H01), C01P(H01P), C01Q(H01Q),
 C01T(H2), C01U(H3), C01X(H01X), C01Y(H01Y), C01Z(H4), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027),
 C029(H029), C02A(H02A), C02B(H02E), C02D(H02J), C02E(H02K), C02F(H02F),
 C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02L), C02L(H02M), C02M(H02T),
 C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S),
 C02T(H02U), C02U(H02W), C02V(H02V), C02X(H02X), C02Y(H02Y)
1.c Idealised Me refined as rotating group:
 C018(H01M,H01N,H01O), C01F(H01A,H01C,H01D), C01G(H01S,H01T,H01U), C01R(H01E,
 H01F,H01G), C01V(H01I,H01J,H01K), C028(H02B,H02C,H02D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.82021(7) 0.33726(6) 0.82314(5) 0.0251(3) Uani 1 1 d . . . . .
S1 S 0.80302(18) 0.32884(16) 0.91563(12) 0.0391(7) Uani 1 1 d . . . . .
S2 S 0.8615(2) 0.4518(2) 0.98563(15) 0.0592(10) Uani 1 1 d . . . . .
N1 N 0.9107(5) 0.3176(4) 0.7302(3) 0.0238(17) Uani 1 1 d . . . . .
N2 N 0.9265(5) 0.3275(4) 0.7871(3) 0.0243(18) Uani 1 1 d . . . . .
N3 N 0.7598(5) 0.2766(4) 0.7142(3) 0.0263(18) Uani 1 1 d . . . . .
N4 N 0.7633(5) 0.2601(4) 0.7702(4) 0.0265(18) Uani 1 1 d . . . . .
N5 N 0.7896(5) 0.3985(4) 0.7140(4) 0.0276(19) Uani 1 1 d . . . . .
N6 N 0.7665(5) 0.4075(4) 0.7664(4) 0.0287(19) Uani 1 1 d . . . . .
N7 N 0.8881(6) 0.4333(5) 0.8836(4) 0.037(2) Uani 1 1 d . . . . .
C1 C 0.9878(7) 0.2888(6) 0.6499(5) 0.035(3) Uani 1 1 d . . . . .
H01A H 0.967667 0.244161 0.642783 0.053 Uiso 1 1 calc R U . . .
H01C H 1.044718 0.291859 0.642562 0.053 Uiso 1 1 calc R U . . .
H01D H 0.952943 0.318915 0.625573 0.053 Uiso 1 1 calc R U . . .
C2 C 0.9846(6) 0.3064(5) 0.7104(4) 0.028(2) Uani 1 1 d . . . . .
C3 C 1.0486(6) 0.3113(6) 0.7554(5) 0.033(2) Uani 1 1 d . . . . .
H01B H 1.105932 0.306991 0.754360 0.040 Uiso 1 1 calc R U . . .
C4 C 1.0104(6) 0.3239(5) 0.8025(5) 0.029(2) Uani 1 1 d . . . . .
C5 C 1.0478(6) 0.3310(5) 0.8620(4) 0.027(2) Uani 1 1 d . . . . .
C6 C 1.1149(6) 0.3770(6) 0.8761(5) 0.035(3) Uani 1 1 d . . . . .
H01L H 1.133476 0.402435 0.847907 0.042 Uiso 1 1 calc R U . . .
C7 C 1.1533(7) 0.3842(6) 0.9332(5) 0.042(3) Uani 1 1 d . . . . .
H01X H 1.196889 0.414482 0.942405 0.051 Uiso 1 1 calc R U . . .
C8 C 1.1274(8) 0.3477(7) 0.9739(5) 0.047(3) Uani 1 1 d . . . . .
H02F H 1.153264 0.352848 1.011135 0.057 Uiso 1 1 calc R U . . .
C9 C 1.0618(8) 0.3016(7) 0.9613(5) 0.045(3) Uani 1 1 d . . . . .
H02I H 1.044601 0.275982 0.989901 0.054 Uiso 1 1 calc R U . . .
C10 C 1.0228(6) 0.2948(6) 0.9056(4) 0.030(2) Uani 1 1 d . . . . .
H012 H 0.978506 0.264883 0.897439 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6779(7) 0.2489(6) 0.6190(5) 0.039(3) Uani 1 1 d . . . . .
H01I H 0.645915 0.288866 0.610433 0.058 Uiso 1 1 calc R U . . .
H01J H 0.645480 0.211406 0.603256 0.058 Uiso 1 1 calc R U . . .
H01K H 0.729025 0.251460 0.602870 0.058 Uiso 1 1 calc R U . . .
C12 C 0.6985(6) 0.2409(5) 0.6815(5) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.6626(7) 0.2007(6) 0.7169(4) 0.033(2) Uani 1 1 d . . . . .
H00O H 0.618996 0.170677 0.706825 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7058(6) 0.2141(5) 0.7729(4) 0.025(2) Uani 1 1 d . . . . .
C15 C 0.6910(6) 0.1848(5) 0.8252(4) 0.026(2) Uani 1 1 d . . . . .
C16 C 0.6105(7) 0.1653(6) 0.8338(5) 0.041(3) Uani 1 1 d . . . . .
H02P H 0.566338 0.169110 0.803979 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5943(7) 0.1407(7) 0.8842(6) 0.048(3) Uani 1 1 d . . . . .
H02X H 0.540258 0.126755 0.887940 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6581(7) 0.1367(6) 0.9298(6) 0.041(3) Uani 1 1 d . . . . .
H01Q H 0.646672 0.122033 0.964734 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7385(8) 0.1545(6) 0.9232(6) 0.046(3) Uani 1 1 d . . . . .
H023 H 0.782075 0.150134 0.953383 0.056 Uiso 1 1 calc R U . . .
C20 C 0.7549(7) 0.1786(5) 0.8724(5) 0.035(3) Uani 1 1 d . . . . .
H01Y H 0.809492 0.191215 0.868849 0.042 Uiso 1 1 calc R U . . .
C21 C 0.8036(8) 0.4631(7) 0.6265(5) 0.047(3) Uani 1 1 d . . . . .
H01E H 0.796634 0.508269 0.613729 0.070 Uiso 1 1 calc R U . . .
H01F H 0.767264 0.434709 0.601430 0.070 Uiso 1 1 calc R U . . .
H01G H 0.861030 0.449769 0.626870 0.070 Uiso 1 1 calc R U . . .
C22 C 0.7818(7) 0.4577(6) 0.6847(5) 0.035(3) Uani 1 1 d . . . . .
C23 C 0.7533(7) 0.5032(6) 0.7189(5) 0.037(3) Uani 1 1 d . . . . .
H01P H 0.741592 0.547560 0.709973 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7448(6) 0.4728(5) 0.7690(5) 0.034(3) Uani 1 1 d . . . . .
C25 C 0.7137(6) 0.4999(6) 0.8191(5) 0.038(3) Uani 1 1 d . . . . .
C26 C 0.7246(7) 0.5668(6) 0.8329(6) 0.043(3) Uani 1 1 d . . . . .
H02N H 0.752622 0.594257 0.810628 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6947(9) 0.5927(7) 0.8791(6) 0.054(3) Uani 1 1 d . . . . .
H02O H 0.701734 0.637735 0.887075 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6551(9) 0.5542(8) 0.9131(7) 0.063(4) Uani 1 1 d . . . . .
H02Y H 0.636298 0.572587 0.944619 0.075 Uiso 1 1 calc R U . . .
C29 C 0.6425(9) 0.4870(7) 0.9010(6) 0.051(3) Uani 1 1 d . . . . .
H02Q H 0.615933 0.459844 0.924398 0.062 Uiso 1 1 calc R U . . .
C30 C 0.6706(8) 0.4615(6) 0.8529(5) 0.043(3) Uani 1 1 d . . . . .
H02H H 0.659949 0.417199 0.843359 0.051 Uiso 1 1 calc R U . . .
C31 C 0.8539(7) 0.4054(7) 0.9245(5) 0.041(3) Uani 1 1 d . . . . .
C32 C 0.9154(8) 0.5122(8) 0.9549(6) 0.058(4) Uani 1 1 d . . . . .
H02S H 0.935710 0.551458 0.972341 0.069 Uiso 1 1 calc R U . . .
C33 C 0.9239(6) 0.4938(6) 0.9008(5) 0.036(3) Uani 1 1 d . . . . .
C34 C 0.9666(7) 0.5323(6) 0.8599(6) 0.047(3) Uani 1 1 d . . . . .
C35 C 0.9701(7) 0.5082(6) 0.8077(5) 0.040(3) Uani 1 1 d . . . . .
H01H H 0.944887 0.467738 0.796632 0.048 Uiso 1 1 calc R U . . .
C36 C 1.0122(7) 0.5447(6) 0.7695(6) 0.045(3) Uani 1 1 d . . . . .
H020 H 1.012009 0.528284 0.733057 0.054 Uiso 1 1 calc R U . . .
C37 C 1.0524(7) 0.6024(7) 0.7843(7) 0.052(4) Uani 1 1 d . . . . .
H02A H 1.081229 0.625350 0.759393 0.062 Uiso 1 1 calc R U . . .
C38 C 1.0488(8) 0.6260(7) 0.8384(7) 0.055(4) Uani 1 1 d . . . . .
H02G H 1.075679 0.665780 0.849725 0.066 Uiso 1 1 calc R U . . .
C39 C 1.0070(8) 0.5926(7) 0.8761(6) 0.053(3) Uani 1 1 d . . . . .
H02V H 1.005458 0.609973 0.912006 0.063 Uiso 1 1 calc R U . . .
B1 B 0.8203(7) 0.3296(6) 0.6961(5) 0.029(3) Uani 1 1 d . . . . .
H1 H 0.821236 0.327848 0.655206 0.034 Uiso 1 1 calc R U . . .
Zn2 Zn 0.29393(7) 0.33880(6) 0.67485(5) 0.0268(3) Uani 1 1 d . . . . .
S3 S 0.24132(17) 0.35194(14) 0.58204(12) 0.0319(6) Uani 1 1 d . . . . .
S4 S 0.26479(19) 0.48556(15) 0.52598(12) 0.0371(7) Uani 1 1 d . . . . .
N8 N 0.2851(5) 0.2624(4) 0.7748(4) 0.0280(19) Uani 1 1 d . . . . .
N9 N 0.2683(5) 0.2535(4) 0.7172(4) 0.0281(19) Uani 1 1 d . . . . .
N10 N 0.2981(5) 0.3854(5) 0.7887(4) 0.032(2) Uani 1 1 d . . . . .
N11 N 0.2535(5) 0.3956(4) 0.7357(4) 0.0255(18) Uani 1 1 d . . . . .
N12 N 0.4256(5) 0.3213(4) 0.7716(4) 0.0280(19) Uani 1 1 d . . . . .
N13 N 0.4172(5) 0.3335(5) 0.7143(4) 0.031(2) Uani 1 1 d . . . . .
N14 N 0.3358(5) 0.4549(5) 0.6260(4) 0.031(2) Uani 1 1 d . . . . .
C40 C 0.2447(7) 0.2155(6) 0.8625(5) 0.035(3) Uani 1 1 d . . . . .
H01M H 0.216683 0.253934 0.874482 0.052 Uiso 1 1 calc R U . . .
H01N H 0.302049 0.214994 0.880902 0.052 Uiso 1 1 calc R U . . .
H01O H 0.216620 0.176049 0.872434 0.052 Uiso 1 1 calc R U . . .
C41 C 0.2427(7) 0.2177(5) 0.8015(4) 0.032(2) Uani 1 1 d . . . . .
C42 C 0.1970(7) 0.1790(5) 0.7592(5) 0.034(3) Uani 1 1 d . . . . .
H019 H 0.160603 0.144612 0.764944 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2148(6) 0.2003(5) 0.7077(5) 0.029(2) Uani 1 1 d . . . . .
C44 C 0.1852(6) 0.1756(5) 0.6506(5) 0.030(2) Uani 1 1 d . . . . .
C45 C 0.1097(7) 0.1381(6) 0.6409(5) 0.037(3) Uani 1 1 d . . . . .
H027 H 0.079626 0.129939 0.670462 0.045 Uiso 1 1 calc R U . . .
C46 C 0.0805(8) 0.1134(7) 0.5867(5) 0.047(3) Uani 1 1 d . . . . .
H024 H 0.030478 0.089524 0.580227 0.056 Uiso 1 1 calc R U . . .
C47 C 0.1250(10) 0.1242(7) 0.5436(6) 0.059(4) Uani 1 1 d . . . . .
H4 H 0.105480 0.106911 0.507887 0.070 Uiso 1 1 calc R U . . .
C48 C 0.1987(9) 0.1604(7) 0.5520(6) 0.055(3) Uani 1 1 d . . . . .
H029 H 0.228344 0.167776 0.522028 0.066 Uiso 1 1 calc R U . . .
C49 C 0.2289(7) 0.1859(6) 0.6058(5) 0.037(3) Uani 1 1 d . . . . .
H026 H 0.278831 0.209983 0.611359 0.045 Uiso 1 1 calc R U . . .
C50 C 0.3446(8) 0.4451(6) 0.8804(5) 0.043(3) Uani 1 1 d . . . . .
H02B H 0.403561 0.451014 0.879099 0.065 Uiso 1 1 calc R U . . .
H02C H 0.336365 0.405031 0.900686 0.065 Uiso 1 1 calc R U . . .
H02D H 0.323776 0.482316 0.899153 0.065 Uiso 1 1 calc R U . . .
C51 C 0.2976(6) 0.4400(5) 0.8206(5) 0.028(2) Uani 1 1 d . . . . .
C52 C 0.2480(6) 0.4880(6) 0.7883(5) 0.034(2) Uani 1 1 d . . . . .
H00V H 0.235746 0.530648 0.799637 0.040 Uiso 1 1 calc R U . . .
C53 C 0.2209(6) 0.4588(5) 0.7359(5) 0.031(2) Uani 1 1 d . . . . .
C54 C 0.1654(6) 0.4811(5) 0.6840(5) 0.030(2) Uani 1 1 d . . . . .
C55 C 0.1062(7) 0.4386(6) 0.6546(5) 0.034(2) Uani 1 1 d . . . . .
H01R H 0.101650 0.395150 0.667067 0.040 Uiso 1 1 calc R U . . .
C56 C 0.0537(7) 0.4607(6) 0.6069(6) 0.041(3) Uani 1 1 d . . . . .
H01 H 0.014318 0.431863 0.587530 0.050 Uiso 1 1 calc R U . . .
C57 C 0.0592(7) 0.5241(6) 0.5880(6) 0.042(3) Uani 1 1 d . . . . .
H01W H 0.024822 0.538128 0.555303 0.050 Uiso 1 1 calc R U . . .
C58 C 0.1166(7) 0.5676(6) 0.6180(5) 0.040(3) Uani 1 1 d . . . . .
H02J H 0.119722 0.611251 0.605728 0.048 Uiso 1 1 calc R U . . .
C59 C 0.1694(7) 0.5463(6) 0.6663(5) 0.038(3) Uani 1 1 d . . . . .
H01Z H 0.207184 0.575756 0.686558 0.045 Uiso 1 1 calc R U . . .
C60 C 0.5359(7) 0.3167(6) 0.8565(5) 0.041(3) Uani 1 1 d . . . . .
H01S H 0.595775 0.310393 0.863257 0.061 Uiso 1 1 calc R U . . .
H01T H 0.508674 0.278403 0.869315 0.061 Uiso 1 1 calc R U . . .
H01U H 0.521592 0.355322 0.876658 0.061 Uiso 1 1 calc R U . . .
C61 C 0.5071(6) 0.3264(5) 0.7937(5) 0.034(2) Uani 1 1 d . . . . .
C62 C 0.5515(7) 0.3410(6) 0.7523(5) 0.037(3) Uani 1 1 d . . . . .
H00U H 0.609399 0.347173 0.756119 0.045 Uiso 1 1 calc R U . . .
C63 C 0.4941(6) 0.3453(5) 0.7022(5) 0.033(2) Uani 1 1 d . . . . .
C64 C 0.5063(6) 0.3627(6) 0.6428(6) 0.038(3) Uani 1 1 d . . . . .
C65 C 0.4645(6) 0.3295(6) 0.5982(5) 0.036(3) Uani 1 1 d . . . . .
H00X H 0.431727 0.292802 0.604002 0.043 Uiso 1 1 calc R U . . .
C66 C 0.4706(8) 0.3502(8) 0.5431(6) 0.057(4) Uani 1 1 d . . . . .
H021 H 0.440574 0.328056 0.512323 0.069 Uiso 1 1 calc R U . . .
C67 C 0.5214(8) 0.4035(9) 0.5343(6) 0.062(4) Uani 1 1 d . . . . .
H02R H 0.525102 0.417586 0.497715 0.074 Uiso 1 1 calc R U . . .
C68 C 0.5666(8) 0.4361(7) 0.5803(7) 0.058(4) Uani 1 1 d . . . . .
H3 H 0.601382 0.471572 0.574483 0.070 Uiso 1 1 calc R U . . .
C69 C 0.5602(7) 0.4157(7) 0.6356(6) 0.045(3) Uani 1 1 d . . . . .
H2 H 0.590982 0.436763 0.666655 0.054 Uiso 1 1 calc R U . . .
C70 C 0.2855(7) 0.4300(6) 0.5837(5) 0.032(2) Uani 1 1 d . . . . .
C71 C 0.3295(7) 0.5429(6) 0.5631(5) 0.038(3) Uani 1 1 d . . . . .
H022 H 0.340121 0.585037 0.549791 0.045 Uiso 1 1 calc R U . . .
C72 C 0.3639(6) 0.5184(5) 0.6156(5) 0.031(2) Uani 1 1 d . . . . .
C73 C 0.4218(6) 0.5523(5) 0.6605(5) 0.031(2) Uani 1 1 d . . . . .
C74 C 0.4455(7) 0.5232(6) 0.7123(5) 0.037(3) Uani 1 1 d . . . . .
H015 H 0.423185 0.481986 0.719571 0.044 Uiso 1 1 calc R U . . .
C75 C 0.5025(7) 0.5539(6) 0.7544(5) 0.041(3) Uani 1 1 d . . . . .
H017 H 0.516759 0.533646 0.789556 0.049 Uiso 1 1 calc R U . . .
C76 C 0.5379(7) 0.6149(6) 0.7436(5) 0.044(3) Uani 1 1 d . . . . .
H01V H 0.575440 0.636096 0.771350 0.053 Uiso 1 1 calc R U . . .
C77 C 0.5160(8) 0.6435(6) 0.6906(6) 0.045(3) Uani 1 1 d . . . . .
H02E H 0.540085 0.683827 0.682856 0.054 Uiso 1 1 calc R U . . .
C78 C 0.4586(7) 0.6130(6) 0.6485(5) 0.038(3) Uani 1 1 d . . . . .
H025 H 0.444985 0.632713 0.613112 0.045 Uiso 1 1 calc R U . . .
B2 B 0.3438(7) 0.3189(6) 0.8007(5) 0.029(3) Uani 1 1 d . . . . .
H2A H 0.359057 0.312346 0.841565 0.035 Uiso 1 1 calc R U . . .
C79 C 0.1157(9) 0.6545(8) 0.4906(5) 0.053(3) Uani 1 1 d . . . . .
H02W H 0.127899 0.609891 0.485777 0.064 Uiso 1 1 calc R U . . .
C80 C 0.0345(8) 0.6751(7) 0.4974(6) 0.048(3) Uani 1 1 d . . . . .
H02M H -0.007290 0.643234 0.498217 0.058 Uiso 1 1 calc R U . . .
C81 C 0.0155(8) 0.7392(7) 0.5026(6) 0.048(3) Uani 1 1 d . . . . .
H02K H -0.039131 0.751981 0.505895 0.058 Uiso 1 1 calc R U . . .
C82 C 0.0790(10) 0.7871(8) 0.5031(6) 0.063(4) Uani 1 1 d . . . . .
H02T H 0.066588 0.831550 0.508702 0.076 Uiso 1 1 calc R U . . .
C83 C 0.1584(10) 0.7697(8) 0.4956(6) 0.063(4) Uani 1 1 d . . . . .
H02U H 0.198732 0.802329 0.493419 0.075 Uiso 1 1 calc R U . . .
C84 C 0.1787(8) 0.7041(9) 0.4914(5) 0.056(4) Uani 1 1 d . . . . .
H02L H 0.233900 0.691926 0.489066 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S1 2.275(3) . ?
Zn1 N2 2.036(7) . ?
Zn1 N4 2.121(8) . ?
Zn1 N6 2.056(8) . ?
S1 C31 1.741(14) . ?
S2 C31 1.722(12) . ?
S2 C32 1.720(17) . ?
N1 N2 1.360(11) . ?
N1 C2 1.363(12) . ?
N1 B1 1.574(13) . ?
N2 C4 1.346(13) . ?
N3 C12 1.365(13) . ?
N3 B1 1.549(14) . ?
N4 N3 1.371(12) . ?
N4 C14 1.318(13) . ?
N5 C22 1.377(14) . ?
N5 B1 1.554(15) . ?
N6 N5 1.372(12) . ?
N6 C24 1.362(14) . ?
N7 C31 1.319(16) . ?
N7 C33 1.384(15) . ?
C1 H01A 0.9600 . ?
C1 H01C 0.9600 . ?
C1 H01D 0.9600 . ?
C2 C1 1.496(15) . ?
C2 C3 1.375(15) . ?
C3 H01B 0.9300 . ?
C4 C3 1.384(15) . ?
C5 C4 1.465(15) . ?
C5 C6 1.423(15) . ?
C5 C10 1.380(15) . ?
C6 H01L 0.9300 . ?
C6 C7 1.418(17) . ?
C7 H01X 0.9300 . ?
C7 C8 1.334(18) . ?
C8 H02F 0.9300 . ?
C8 C9 1.402(18) . ?
C9 H02I 0.9300 . ?
C10 C9 1.391(16) . ?
C10 H012 0.9300 . ?
C11 H01I 0.9600 . ?
C11 H01J 0.9600 . ?
C11 H01K 0.9600 . ?
C12 C11 1.490(16) . ?
C12 C13 1.359(16) . ?
C13 H00O 0.9300 . ?
C13 C14 1.438(14) . ?
C14 C15 1.433(14) . ?
C15 C16 1.396(14) . ?
C15 C20 1.412(16) . ?
C16 H02P 0.9300 . ?
C16 C17 1.364(17) . ?
C17 H02X 0.9300 . ?
C18 C17 1.381(18) . ?
C18 H01Q 0.9300 . ?
C18 C19 1.374(16) . ?
C19 H023 0.9300 . ?
C20 C19 1.370(16) . ?
C20 H01Y 0.9300 . ?
C21 H01E 0.9600 . ?
C21 H01F 0.9600 . ?
C21 H01G 0.9600 . ?
C22 C21 1.490(16) . ?
C22 C23 1.352(16) . ?
C23 H01P 0.9300 . ?
C24 C23 1.369(16) . ?
C24 C25 1.472(17) . ?
C25 C26 1.390(17) . ?
C25 C30 1.377(17) . ?
C26 H02N 0.9300 . ?
C26 C27 1.371(19) . ?
C27 H02O 0.9300 . ?
C27 C28 1.35(2) . ?
C28 H02Y 0.9300 . ?
C29 C28 1.39(2) . ?
C29 H02Q 0.9300 . ?
C30 C29 1.396(17) . ?
C30 H02H 0.9300 . ?
C32 H02S 0.9300 . ?
C33 C32 1.370(18) . ?
C33 C34 1.493(18) . ?
C34 C39 1.404(18) . ?
C35 C34 1.347(18) . ?
C35 H01H 0.9300 . ?
C35 C36 1.420(17) . ?
C36 H020 0.9300 . ?
C36 C37 1.351(19) . ?
C37 H02A 0.9300 . ?
C37 C38 1.39(2) . ?
C38 H02G 0.9300 . ?
C38 C39 1.38(2) . ?
C39 H02V 0.9300 . ?
B1 H1 0.9800 . ?
Zn2 S3 2.267(3) . ?
Zn2 N9 2.064(8) . ?
Zn2 N11 2.032(8) . ?
Zn2 N13 2.065(8) . ?
S3 C70 1.723(11) . ?
S4 C70 1.767(11) . ?
S4 C71 1.709(13) . ?
N8 C41 1.346(13) . ?
N8 B2 1.547(15) . ?
N9 N8 1.374(12) . ?
N9 C43 1.371(13) . ?
N10 C51 1.339(14) . ?
N10 B2 1.532(15) . ?
N11 N10 1.374(12) . ?
N11 C53 1.376(13) . ?
N12 C61 1.341(13) . ?
N12 B2 1.578(13) . ?
N13 N12 1.377(12) . ?
N13 C63 1.332(13) . ?
N14 C70 1.296(15) . ?
N14 C72 1.388(14) . ?
C40 H01M 0.9600 . ?
C40 H01N 0.9600 . ?
C40 H01O 0.9600 . ?
C41 C40 1.455(15) . ?
C41 C42 1.393(15) . ?
C42 H019 0.9300 . ?
C43 C42 1.374(15) . ?
C43 C44 1.463(15) . ?
C44 C45 1.418(15) . ?
C44 C49 1.382(15) . ?
C45 H027 0.9300 . ?
C46 C45 1.400(17) . ?
C46 H024 0.9300 . ?
C47 C46 1.36(2) . ?
C47 H4 0.9300 . ?
C47 C48 1.38(2) . ?
C48 H029 0.9300 . ?
C49 C48 1.401(18) . ?
C49 H026 0.9300 . ?
C50 H02B 0.9600 . ?
C50 H02C 0.9600 . ?
C50 H02D 0.9600 . ?
C51 C50 1.514(16) . ?
C52 C51 1.407(15) . ?
C52 H00V 0.9300 . ?
C52 C53 1.392(16) . ?
C54 C53 1.483(15) . ?
C54 C55 1.389(16) . ?
C54 C59 1.382(15) . ?
C55 H01R 0.9300 . ?
C55 C56 1.386(17) . ?
C56 H01 0.9300 . ?
C57 C56 1.359(17) . ?
C57 H01W 0.9300 . ?
C57 C58 1.390(17) . ?
C58 H02J 0.9300 . ?
C59 C58 1.394(16) . ?
C59 H01Z 0.9300 . ?
C60 H01S 0.9600 . ?
C60 H01T 0.9600 . ?
C60 H01U 0.9600 . ?
C61 C60 1.516(16) . ?
C61 C62 1.336(16) . ?
C62 H00U 0.9300 . ?
C62 C63 1.401(16) . ?
C64 C63 1.503(17) . ?
C64 C65 1.349(18) . ?
C64 C69 1.401(16) . ?
C65 H00X 0.9300 . ?
C65 C66 1.398(17) . ?
C66 H021 0.9300 . ?
C66 C67 1.38(2) . ?
C67 H02R 0.9300 . ?
C68 C67 1.39(2) . ?
C68 H3 0.9300 . ?
C69 C68 1.401(18) . ?
C69 H2 0.9300 . ?
C71 H022 0.9300 . ?
C72 C71 1.385(16) . ?
C72 C73 1.477(16) . ?
C73 C74 1.370(16) . ?
C73 C78 1.405(16) . ?
C74 H015 0.9300 . ?
C74 C75 1.399(17) . ?
C75 H017 0.9300 . ?
C75 C76 1.394(18) . ?
C76 H01V 0.9300 . ?
C76 C77 1.386(18) . ?
C77 H02E 0.9300 . ?
C78 C77 1.400(18) . ?
C78 H025 0.9300 . ?
B2 H2A 0.9800 . ?
C79 H02W 0.9300 . ?
C80 C79 1.402(18) . ?
C80 H02M 0.9300 . ?
C81 C80 1.337(19) . ?
C81 H02K 0.9300 . ?
C81 C82 1.401(19) . ?
C82 H02T 0.9300 . ?
C82 C83 1.36(2) . ?
C83 H02U 0.9300 . ?
C84 C79 1.42(2) . ?
C84 C83 1.37(2) . ?
C84 H02L 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 S1 129.5(2) . . ?
N2 Zn1 N4 89.5(3) . . ?
N2 Zn1 N6 94.8(3) . . ?
N4 Zn1 S1 114.9(2) . . ?
N6 Zn1 S1 126.2(3) . . ?
N6 Zn1 N4 90.5(3) . . ?
C31 S1 Zn1 86.0(4) . . ?
C32 S2 C31 89.8(7) . . ?
N2 N1 C2 109.4(8) . . ?
N2 N1 B1 120.9(7) . . ?
C2 N1 B1 129.1(8) . . ?
N1 N2 Zn1 113.3(6) . . ?
C4 N2 Zn1 139.6(7) . . ?
C4 N2 N1 107.0(8) . . ?
N4 N3 B1 120.3(8) . . ?
C12 N3 N4 110.6(8) . . ?
C12 N3 B1 129.1(9) . . ?
N3 N4 Zn1 110.8(6) . . ?
C14 N4 Zn1 136.7(7) . . ?
C14 N4 N3 107.0(8) . . ?
N6 N5 C22 109.5(8) . . ?
N6 N5 B1 120.7(8) . . ?
C22 N5 B1 129.8(9) . . ?
N5 N6 Zn1 111.5(6) . . ?
C24 N6 Zn1 135.9(8) . . ?
C24 N6 N5 105.9(8) . . ?
C31 N7 C33 110.8(10) . . ?
H01A C1 H01C 109.5 . . ?
H01A C1 H01D 109.5 . . ?
H01C C1 H01D 109.5 . . ?
C2 C1 H01A 109.5 . . ?
C2 C1 H01C 109.5 . . ?
C2 C1 H01D 109.5 . . ?
N1 C2 C1 122.3(9) . . ?
N1 C2 C3 107.7(9) . . ?
C3 C2 C1 130.0(9) . . ?
C2 C3 H01B 126.9 . . ?
C2 C3 C4 106.2(9) . . ?
C4 C3 H01B 126.9 . . ?
N2 C4 C3 109.7(10) . . ?
N2 C4 C5 120.5(9) . . ?
C3 C4 C5 129.8(9) . . ?
C6 C5 C4 118.6(9) . . ?
C10 C5 C4 123.9(9) . . ?
C10 C5 C6 117.5(10) . . ?
C5 C6 H01L 120.1 . . ?
C7 C6 C5 119.9(10) . . ?
C7 C6 H01L 120.1 . . ?
C6 C7 H01X 119.8 . . ?
C8 C7 C6 120.5(11) . . ?
C8 C7 H01X 119.8 . . ?
C7 C8 H02F 119.5 . . ?
C7 C8 C9 121.1(12) . . ?
C9 C8 H02F 119.5 . . ?
C8 C9 H02I 120.5 . . ?
C10 C9 C8 119.1(12) . . ?
C10 C9 H02I 120.5 . . ?
C5 C10 C9 122.0(11) . . ?
C5 C10 H012 119.0 . . ?
C9 C10 H012 119.0 . . ?
H01I C11 H01J 109.5 . . ?
H01I C11 H01K 109.5 . . ?
H01J C11 H01K 109.5 . . ?
C12 C11 H01I 109.5 . . ?
C12 C11 H01J 109.5 . . ?
C12 C11 H01K 109.5 . . ?
N3 C12 C11 123.4(10) . . ?
C13 C12 N3 107.1(10) . . ?
C13 C12 C11 129.5(10) . . ?
C12 C13 H00O 126.9 . . ?
C12 C13 C14 106.1(9) . . ?
C14 C13 H00O 126.9 . . ?
N4 C14 C13 109.2(9) . . ?
N4 C14 C15 122.9(9) . . ?
C15 C14 C13 127.9(10) . . ?
C16 C15 C14 121.6(10) . . ?
C16 C15 C20 115.8(10) . . ?
C20 C15 C14 122.4(9) . . ?
C15 C16 H02P 118.8 . . ?
C17 C16 C15 122.5(12) . . ?
C17 C16 H02P 118.8 . . ?
C16 C17 H02X 120.0 . . ?
C16 C17 C18 120.0(11) . . ?
C18 C17 H02X 120.0 . . ?
C17 C18 H01Q 120.2 . . ?
C19 C18 C17 119.7(12) . . ?
C19 C18 H01Q 120.2 . . ?
C18 C19 H023 119.9 . . ?
C20 C19 C18 120.2(12) . . ?
C20 C19 H023 119.9 . . ?
C15 C20 H01Y 119.1 . . ?
C19 C20 C15 121.7(10) . . ?
C19 C20 H01Y 119.1 . . ?
H01E C21 H01F 109.5 . . ?
H01E C21 H01G 109.5 . . ?
H01F C21 H01G 109.5 . . ?
C22 C21 H01E 109.5 . . ?
C22 C21 H01F 109.5 . . ?
C22 C21 H01G 109.5 . . ?
N5 C22 C21 121.4(10) . . ?
C23 C22 N5 107.0(10) . . ?
C23 C22 C21 131.6(11) . . ?
C22 C23 H01P 125.9 . . ?
C22 C23 C24 108.2(10) . . ?
C24 C23 H01P 125.9 . . ?
N6 C24 C23 109.4(10) . . ?
N6 C24 C25 121.0(10) . . ?
C23 C24 C25 129.6(11) . . ?
C26 C25 C24 120.4(11) . . ?
C30 C25 C24 122.2(11) . . ?
C30 C25 C26 117.4(12) . . ?
C25 C26 H02N 119.6 . . ?
C27 C26 C25 120.8(12) . . ?
C27 C26 H02N 119.6 . . ?
C26 C27 H02O 119.3 . . ?
C28 C27 C26 121.4(13) . . ?
C28 C27 H02O 119.3 . . ?
C27 C28 H02Y 120.0 . . ?
C27 C28 C29 120.0(14) . . ?
C29 C28 H02Y 120.0 . . ?
C28 C29 H02Q 120.9 . . ?
C28 C29 C30 118.2(14) . . ?
C30 C29 H02Q 120.9 . . ?
C25 C30 C29 122.1(12) . . ?
C25 C30 H02H 118.9 . . ?
C29 C30 H02H 118.9 . . ?
S2 C31 S1 123.7(7) . . ?
N7 C31 S1 121.8(9) . . ?
N7 C31 S2 114.5(10) . . ?
S2 C32 H02S 125.0 . . ?
C33 C32 S2 110.0(11) . . ?
C33 C32 H02S 125.0 . . ?
N7 C33 C34 118.2(10) . . ?
C32 C33 N7 114.9(12) . . ?
C32 C33 C34 126.9(12) . . ?
C35 C34 C33 120.6(11) . . ?
C35 C34 C39 119.0(13) . . ?
C39 C34 C33 120.4(13) . . ?
C34 C35 H01H 120.0 . . ?
C34 C35 C36 120.0(12) . . ?
C36 C35 H01H 120.0 . . ?
C35 C36 H020 119.0 . . ?
C37 C36 C35 122.1(14) . . ?
C37 C36 H020 119.0 . . ?
C36 C37 H02A 121.5 . . ?
C36 C37 C38 116.9(13) . . ?
C38 C37 H02A 121.5 . . ?
C37 C38 H02G 118.8 . . ?
C39 C38 C37 122.5(13) . . ?
C39 C38 H02G 118.8 . . ?
C34 C39 H02V 120.3 . . ?
C38 C39 C34 119.5(14) . . ?
C38 C39 H02V 120.3 . . ?
N1 B1 H1 111.1 . . ?
N3 B1 N1 108.6(8) . . ?
N3 B1 N5 107.3(8) . . ?
N3 B1 H1 111.1 . . ?
N5 B1 N1 107.6(9) . . ?
N5 B1 H1 111.1 . . ?
N9 Zn2 S3 120.2(3) . . ?
N9 Zn2 N13 89.0(3) . . ?
N11 Zn2 S3 121.5(2) . . ?
N11 Zn2 N9 90.5(3) . . ?
N11 Zn2 N13 95.2(3) . . ?
N13 Zn2 S3 130.0(3) . . ?
C70 S3 Zn2 89.5(4) . . ?
C71 S4 C70 89.6(6) . . ?
N9 N8 B2 120.8(8) . . ?
C41 N8 N9 110.6(8) . . ?
C41 N8 B2 128.5(9) . . ?
N8 N9 Zn2 111.1(6) . . ?
C43 N9 Zn2 137.3(7) . . ?
C43 N9 N8 106.8(8) . . ?
N11 N10 B2 118.2(9) . . ?
C51 N10 N11 110.8(9) . . ?
C51 N10 B2 130.8(9) . . ?
N10 N11 Zn2 113.4(6) . . ?
N10 N11 C53 106.3(9) . . ?
C53 N11 Zn2 133.3(7) . . ?
N13 N12 B2 118.7(8) . . ?
C61 N12 N13 108.7(8) . . ?
C61 N12 B2 131.1(9) . . ?
N12 N13 Zn2 114.0(6) . . ?
C63 N13 Zn2 138.6(8) . . ?
C63 N13 N12 107.0(8) . . ?
C70 N14 C72 113.4(9) . . ?
H01M C40 H01N 109.5 . . ?
H01M C40 H01O 109.5 . . ?
H01N C40 H01O 109.5 . . ?
C41 C40 H01M 109.5 . . ?
C41 C40 H01N 109.5 . . ?
C41 C40 H01O 109.5 . . ?
N8 C41 C40 124.1(10) . . ?
N8 C41 C42 106.2(9) . . ?
C42 C41 C40 129.7(10) . . ?
C41 C42 H019 125.8 . . ?
C43 C42 C41 108.5(9) . . ?
C43 C42 H019 125.8 . . ?
N9 C43 C42 107.8(9) . . ?
N9 C43 C44 121.8(9) . . ?
C42 C43 C44 130.4(10) . . ?
C45 C44 C43 118.9(10) . . ?
C49 C44 C43 122.7(10) . . ?
C49 C44 C45 118.4(11) . . ?
C44 C45 H027 120.0 . . ?
C46 C45 C44 120.0(11) . . ?
C46 C45 H027 120.0 . . ?
C45 C46 H024 119.9 . . ?
C47 C46 C45 120.3(12) . . ?
C47 C46 H024 119.9 . . ?
C46 C47 H4 119.6 . . ?
C46 C47 C48 120.8(13) . . ?
C48 C47 H4 119.6 . . ?
C47 C48 H029 120.1 . . ?
C47 C48 C49 119.9(13) . . ?
C49 C48 H029 120.1 . . ?
C44 C49 C48 120.7(12) . . ?
C44 C49 H026 119.7 . . ?
C48 C49 H026 119.7 . . ?
H02B C50 H02C 109.5 . . ?
H02B C50 H02D 109.5 . . ?
H02C C50 H02D 109.5 . . ?
C51 C50 H02B 109.5 . . ?
C51 C50 H02C 109.5 . . ?
C51 C50 H02D 109.5 . . ?
N10 C51 C50 123.2(10) . . ?
N10 C51 C52 107.5(10) . . ?
C52 C51 C50 129.3(10) . . ?
C51 C52 H00V 126.9 . . ?
C53 C52 C51 106.3(10) . . ?
C53 C52 H00V 126.9 . . ?
N11 C53 C52 109.0(10) . . ?
N11 C53 C54 117.2(10) . . ?
C52 C53 C54 133.8(10) . . ?
C55 C54 C53 121.1(10) . . ?
C59 C54 C53 119.5(10) . . ?
C59 C54 C55 119.3(10) . . ?
C54 C55 H01R 119.9 . . ?
C56 C55 C54 120.3(11) . . ?
C56 C55 H01R 119.9 . . ?
C55 C56 H01 119.6 . . ?
C57 C56 C55 120.9(12) . . ?
C57 C56 H01 119.6 . . ?
C56 C57 H01W 120.3 . . ?
C56 C57 C58 119.3(12) . . ?
C58 C57 H01W 120.3 . . ?
C57 C58 H02J 119.7 . . ?
C57 C58 C59 120.5(11) . . ?
C59 C58 H02J 119.7 . . ?
C54 C59 C58 119.6(11) . . ?
C54 C59 H01Z 120.2 . . ?
C58 C59 H01Z 120.2 . . ?
H01S C60 H01T 109.5 . . ?
H01S C60 H01U 109.5 . . ?
H01T C60 H01U 109.5 . . ?
C61 C60 H01S 109.5 . . ?
C61 C60 H01T 109.5 . . ?
C61 C60 H01U 109.5 . . ?
N12 C61 C60 121.0(10) . . ?
C62 C61 N12 109.0(10) . . ?
C62 C61 C60 130.0(10) . . ?
C61 C62 H00U 126.6 . . ?
C61 C62 C63 106.8(10) . . ?
C63 C62 H00U 126.6 . . ?
N13 C63 C62 108.5(10) . . ?
N13 C63 C64 120.3(9) . . ?
C62 C63 C64 131.2(10) . . ?
C65 C64 C63 120.7(10) . . ?
C65 C64 C69 121.5(12) . . ?
C69 C64 C63 117.7(12) . . ?
C64 C65 H00X 120.0 . . ?
C64 C65 C66 120.0(12) . . ?
C66 C65 H00X 120.0 . . ?
C65 C66 H021 120.0 . . ?
C67 C66 C65 120.0(14) . . ?
C67 C66 H021 120.0 . . ?
C66 C67 H02R 120.1 . . ?
C66 C67 C68 119.8(12) . . ?
C68 C67 H02R 120.1 . . ?
C67 C68 H3 119.9 . . ?
C67 C68 C69 120.3(13) . . ?
C69 C68 H3 119.9 . . ?
C64 C69 C68 118.3(14) . . ?
C64 C69 H2 120.9 . . ?
C68 C69 H2 120.9 . . ?
S3 C70 S4 122.0(7) . . ?
N14 C70 S3 125.3(8) . . ?
N14 C70 S4 112.7(8) . . ?
S4 C71 H022 124.5 . . ?
C72 C71 S4 111.0(9) . . ?
C72 C71 H022 124.5 . . ?
N14 C72 C73 118.8(10) . . ?
C71 C72 N14 113.2(10) . . ?
C71 C72 C73 128.0(10) . . ?
C74 C73 C72 121.1(10) . . ?
C74 C73 C78 119.2(11) . . ?
C78 C73 C72 119.5(10) . . ?
C73 C74 H015 119.2 . . ?
C73 C74 C75 121.6(11) . . ?
C75 C74 H015 119.2 . . ?
C74 C75 H017 120.1 . . ?
C76 C75 C74 119.8(12) . . ?
C76 C75 H017 120.1 . . ?
C75 C76 H01V 120.7 . . ?
C77 C76 C75 118.7(12) . . ?
C77 C76 H01V 120.7 . . ?
C76 C77 H02E 119.2 . . ?
C76 C77 C78 121.6(11) . . ?
C78 C77 H02E 119.2 . . ?
C73 C78 H025 120.5 . . ?
C77 C78 C73 119.1(11) . . ?
C77 C78 H025 120.5 . . ?
N8 B2 N12 110.1(9) . . ?
N8 B2 H2A 110.2 . . ?
N10 B2 N8 108.7(8) . . ?
N10 B2 N12 107.5(8) . . ?
N10 B2 H2A 110.2 . . ?
N12 B2 H2A 110.2 . . ?
C80 C79 H02W 121.1 . . ?
C80 C79 C84 117.8(14) . . ?
C84 C79 H02W 121.1 . . ?
C79 C80 H02M 119.2 . . ?
C81 C80 C79 121.6(13) . . ?
C81 C80 H02M 119.2 . . ?
C80 C81 H02K 120.4 . . ?
C80 C81 C82 119.3(14) . . ?
C82 C81 H02K 120.4 . . ?
C81 C82 H02T 119.4 . . ?
C83 C82 C81 121.2(16) . . ?
C83 C82 H02T 119.4 . . ?
C82 C83 H02U 120.1 . . ?
C82 C83 C84 119.8(14) . . ?
C84 C83 H02U 120.1 . . ?
C79 C84 H02L 120.0 . . ?
C83 C84 C79 120.1(13) . . ?
C83 C84 H02L 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 S1 C31 S2 170.9(7) . . . . ?
Zn1 S1 C31 N7 -7.2(9) . . . . ?
Zn1 N2 C4 C3 174.9(8) . . . . ?
Zn1 N2 C4 C5 -3.3(16) . . . . ?
Zn1 N4 N3 C12 -157.8(6) . . . . ?
Zn1 N4 N3 B1 22.0(10) . . . . ?
Zn1 N4 C14 C13 149.4(8) . . . . ?
Zn1 N4 C14 C15 -29.6(15) . . . . ?
Zn1 N6 N5 C22 -156.4(7) . . . . ?
Zn1 N6 N5 B1 22.5(10) . . . . ?
Zn1 N6 C24 C23 148.2(9) . . . . ?
Zn1 N6 C24 C25 -34.6(14) . . . . ?
N1 N2 C4 C3 -0.4(11) . . . . ?
N1 N2 C4 C5 -178.5(9) . . . . ?
N1 C2 C3 C4 1.5(12) . . . . ?
N2 N1 C2 C1 175.4(9) . . . . ?
N2 N1 C2 C3 -1.8(12) . . . . ?
N2 N1 B1 N3 -67.3(11) . . . . ?
N2 N1 B1 N5 48.5(11) . . . . ?
N2 C4 C3 C2 -0.7(12) . . . . ?
N3 N4 C14 C13 -0.7(11) . . . . ?
N3 N4 C14 C15 -179.7(8) . . . . ?
N3 C12 C13 C14 -0.1(11) . . . . ?
N4 N3 C12 C11 178.5(9) . . . . ?
N4 N3 C12 C13 -0.4(11) . . . . ?
N4 N3 B1 N1 42.5(12) . . . . ?
N4 N3 B1 N5 -73.5(11) . . . . ?
N4 C14 C15 C16 146.0(10) . . . . ?
N4 C14 C15 C20 -29.0(15) . . . . ?
N5 N6 C24 C23 0.7(11) . . . . ?
N5 N6 C24 C25 177.9(8) . . . . ?
N5 C22 C23 C24 0.9(13) . . . . ?
N6 N5 C22 C21 179.2(10) . . . . ?
N6 N5 C22 C23 -0.4(12) . . . . ?
N6 N5 B1 N1 -72.2(10) . . . . ?
N6 N5 B1 N3 44.6(11) . . . . ?
N6 C24 C23 C22 -1.0(12) . . . . ?
N6 C24 C25 C26 153.0(10) . . . . ?
N6 C24 C25 C30 -29.3(15) . . . . ?
N7 C33 C32 S2 0.4(13) . . . . ?
N7 C33 C34 C35 -0.1(16) . . . . ?
N7 C33 C34 C39 -177.3(10) . . . . ?
C1 C2 C3 C4 -175.3(11) . . . . ?
C2 N1 N2 Zn1 -175.3(6) . . . . ?
C2 N1 N2 C4 1.3(11) . . . . ?
C2 N1 B1 N3 123.0(10) . . . . ?
C2 N1 B1 N5 -121.2(11) . . . . ?
C4 C5 C6 C7 -178.9(10) . . . . ?
C4 C5 C10 C9 178.0(10) . . . . ?
C5 C4 C3 C2 177.2(10) . . . . ?
C5 C6 C7 C8 0.4(18) . . . . ?
C5 C10 C9 C8 1.3(18) . . . . ?
C6 C5 C4 N2 -129.4(10) . . . . ?
C6 C5 C4 C3 52.9(16) . . . . ?
C6 C5 C10 C9 -1.0(16) . . . . ?
C6 C7 C8 C9 -0.1(19) . . . . ?
C7 C8 C9 C10 -0.8(19) . . . . ?
C10 C5 C4 N2 51.7(14) . . . . ?
C10 C5 C4 C3 -126.1(12) . . . . ?
C10 C5 C6 C7 0.1(15) . . . . ?
C11 C12 C13 C14 -178.9(10) . . . . ?
C12 N3 B1 N1 -137.7(10) . . . . ?
C12 N3 B1 N5 106.3(11) . . . . ?
C12 C13 C14 N4 0.5(12) . . . . ?
C12 C13 C14 C15 179.4(10) . . . . ?
C13 C14 C15 C16 -32.7(16) . . . . ?
C13 C14 C15 C20 152.2(11) . . . . ?
C14 N4 N3 C12 0.7(11) . . . . ?
C14 N4 N3 B1 -179.5(8) . . . . ?
C14 C15 C16 C17 -176.3(11) . . . . ?
C14 C15 C20 C19 175.7(11) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C15 C20 C19 C18 -1.2(19) . . . . ?
C16 C15 C20 C19 0.4(16) . . . . ?
C17 C18 C19 C20 2.6(19) . . . . ?
C19 C18 C17 C16 -3(2) . . . . ?
C20 C15 C16 C17 -0.9(17) . . . . ?
C21 C22 C23 C24 -178.8(12) . . . . ?
C22 N5 B1 N1 106.6(11) . . . . ?
C22 N5 B1 N3 -136.7(10) . . . . ?
C23 C24 C25 C26 -30.4(17) . . . . ?
C23 C24 C25 C30 147.3(12) . . . . ?
C24 N6 N5 C22 -0.1(10) . . . . ?
C24 N6 N5 B1 178.8(8) . . . . ?
C24 C25 C26 C27 178.9(11) . . . . ?
C24 C25 C30 C29 178.9(11) . . . . ?
C25 C24 C23 C22 -177.9(10) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C25 C30 C29 C28 3(2) . . . . ?
C26 C25 C30 C29 -3.3(18) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C30 C25 C26 C27 1.1(18) . . . . ?
C30 C29 C28 C27 -1(2) . . . . ?
C31 S2 C32 C33 0.2(10) . . . . ?
C31 N7 C33 C32 -1.1(14) . . . . ?
C31 N7 C33 C34 179.3(9) . . . . ?
C32 S2 C31 S1 -179.1(8) . . . . ?
C32 S2 C31 N7 -0.9(10) . . . . ?
C32 C33 C34 C35 -179.7(12) . . . . ?
C32 C33 C34 C39 3.1(18) . . . . ?
C33 N7 C31 S1 179.5(8) . . . . ?
C33 N7 C31 S2 1.2(12) . . . . ?
C33 C34 C39 C38 177.4(11) . . . . ?
C34 C33 C32 S2 -180.0(9) . . . . ?
C34 C35 C36 C37 2.6(18) . . . . ?
C35 C34 C39 C38 0.2(18) . . . . ?
C35 C36 C37 C38 -1.9(18) . . . . ?
C36 C35 C34 C33 -178.9(10) . . . . ?
C36 C35 C34 C39 -1.6(17) . . . . ?
C36 C37 C38 C39 0.4(19) . . . . ?
C37 C38 C39 C34 0(2) . . . . ?
B1 N1 N2 Zn1 13.2(11) . . . . ?
B1 N1 N2 C4 -170.2(9) . . . . ?
B1 N1 C2 C1 -14.0(16) . . . . ?
B1 N1 C2 C3 168.8(10) . . . . ?
B1 N3 C12 C11 -1.2(16) . . . . ?
B1 N3 C12 C13 179.9(10) . . . . ?
B1 N5 C22 C21 0.4(17) . . . . ?
B1 N5 C22 C23 -179.3(10) . . . . ?
Zn2 S3 C70 S4 -172.3(6) . . . . ?
Zn2 S3 C70 N14 7.2(9) . . . . ?
Zn2 N9 N8 C41 158.6(7) . . . . ?
Zn2 N9 N8 B2 -19.8(11) . . . . ?
Zn2 N9 C43 C42 -149.6(9) . . . . ?
Zn2 N9 C43 C44 29.6(16) . . . . ?
Zn2 N11 N10 C51 152.1(6) . . . . ?
Zn2 N11 N10 B2 -23.6(10) . . . . ?
Zn2 N11 C53 C52 -145.5(8) . . . . ?
Zn2 N11 C53 C54 35.7(13) . . . . ?
Zn2 N13 N12 C61 -173.1(7) . . . . ?
Zn2 N13 N12 B2 -5.0(11) . . . . ?
Zn2 N13 C63 C62 170.8(9) . . . . ?
Zn2 N13 C63 C64 -6.6(17) . . . . ?
N8 N9 C43 C42 2.3(11) . . . . ?
N8 N9 C43 C44 -178.4(9) . . . . ?
N8 C41 C42 C43 1.6(12) . . . . ?
N9 N8 C41 C40 -177.7(10) . . . . ?
N9 N8 C41 C42 -0.1(12) . . . . ?
N9 N8 B2 N10 71.8(11) . . . . ?
N9 N8 B2 N12 -45.6(12) . . . . ?
N9 C43 C42 C41 -2.4(12) . . . . ?
N9 C43 C44 C45 -157.7(10) . . . . ?
N9 C43 C44 C49 24.0(15) . . . . ?
N10 N11 C53 C52 2.1(10) . . . . ?
N10 N11 C53 C54 -176.6(8) . . . . ?
N11 N10 C51 C50 -177.2(9) . . . . ?
N11 N10 C51 C52 2.3(11) . . . . ?
N11 N10 B2 N8 -42.9(11) . . . . ?
N11 N10 B2 N12 76.2(11) . . . . ?
N12 N13 C63 C62 -0.5(12) . . . . ?
N12 N13 C63 C64 -178.0(9) . . . . ?
N12 C61 C62 C63 0.1(13) . . . . ?
N13 N12 C61 C60 178.9(10) . . . . ?
N13 N12 C61 C62 -0.5(12) . . . . ?
N13 N12 B2 N8 61.4(12) . . . . ?
N13 N12 B2 N10 -56.8(12) . . . . ?
N14 C72 C71 S4 -2.0(11) . . . . ?
N14 C72 C73 C74 -2.3(14) . . . . ?
N14 C72 C73 C78 172.6(9) . . . . ?
C40 C41 C42 C43 179.0(11) . . . . ?
C41 N8 B2 N10 -106.3(12) . . . . ?
C41 N8 B2 N12 136.3(10) . . . . ?
C42 C43 C44 C45 21.4(17) . . . . ?
C42 C43 C44 C49 -157.0(11) . . . . ?
C43 N9 N8 C41 -1.4(11) . . . . ?
C43 N9 N8 B2 -179.8(9) . . . . ?
C43 C44 C45 C46 -179.4(10) . . . . ?
C43 C44 C49 C48 179.0(11) . . . . ?
C44 C43 C42 C41 178.4(10) . . . . ?
C44 C49 C48 C47 -0.5(19) . . . . ?
C45 C44 C49 C48 0.6(16) . . . . ?
C46 C47 C48 C49 1(2) . . . . ?
C47 C46 C45 C44 1.2(19) . . . . ?
C48 C47 C46 C45 -1(2) . . . . ?
C49 C44 C45 C46 -1.0(16) . . . . ?
C51 N10 B2 N8 142.3(10) . . . . ?
C51 N10 B2 N12 -98.5(12) . . . . ?
C51 C52 C53 N11 -0.8(11) . . . . ?
C51 C52 C53 C54 177.7(10) . . . . ?
C53 N11 N10 C51 -2.8(10) . . . . ?
C53 N11 N10 B2 -178.5(8) . . . . ?
C53 C52 C51 N10 -0.9(11) . . . . ?
C53 C52 C51 C50 178.6(10) . . . . ?
C53 C54 C55 C56 178.7(10) . . . . ?
C53 C54 C59 C58 -179.1(10) . . . . ?
C54 C55 C56 C57 -0.1(17) . . . . ?
C54 C59 C58 C57 0.9(17) . . . . ?
C55 C54 C53 N11 41.1(14) . . . . ?
C55 C54 C53 C52 -137.3(12) . . . . ?
C55 C54 C59 C58 -2.8(16) . . . . ?
C56 C57 C58 C59 1.4(18) . . . . ?
C58 C57 C56 C55 -1.8(18) . . . . ?
C59 C54 C53 N11 -142.6(10) . . . . ?
C59 C54 C53 C52 39.0(17) . . . . ?
C59 C54 C55 C56 2.4(16) . . . . ?
C60 C61 C62 C63 -179.1(11) . . . . ?
C61 N12 B2 N8 -133.7(11) . . . . ?
C61 N12 B2 N10 108.1(12) . . . . ?
C61 C62 C63 N13 0.3(13) . . . . ?
C61 C62 C63 C64 177.3(11) . . . . ?
C63 N13 N12 C61 0.6(11) . . . . ?
C63 N13 N12 B2 168.7(9) . . . . ?
C63 C64 C65 C66 174.2(9) . . . . ?
C63 C64 C69 C68 -174.7(10) . . . . ?
C64 C65 C66 C67 1.9(17) . . . . ?
C64 C69 C68 C67 -1.0(18) . . . . ?
C65 C64 C63 N13 -43.3(15) . . . . ?
C65 C64 C63 C62 139.9(12) . . . . ?
C65 C64 C69 C68 3.4(16) . . . . ?
C65 C66 C67 C68 1(2) . . . . ?
C69 C64 C63 N13 134.8(11) . . . . ?
C69 C64 C63 C62 -42.0(17) . . . . ?
C69 C64 C65 C66 -3.9(16) . . . . ?
C69 C68 C67 C66 -1(2) . . . . ?
C70 S4 C71 C72 0.8(8) . . . . ?
C70 N14 C72 C71 2.6(13) . . . . ?
C70 N14 C72 C73 -179.9(9) . . . . ?
C71 S4 C70 S3 -179.8(7) . . . . ?
C71 S4 C70 N14 0.7(8) . . . . ?
C71 C72 C73 C74 174.8(10) . . . . ?
C71 C72 C73 C78 -10.3(16) . . . . ?
C72 N14 C70 S3 178.5(7) . . . . ?
C72 N14 C70 S4 -2.0(11) . . . . ?
C72 C73 C74 C75 177.8(10) . . . . ?
C72 C73 C78 C77 -177.4(10) . . . . ?
C73 C72 C71 S4 -179.2(8) . . . . ?
C73 C74 C75 C76 -1.4(17) . . . . ?
C73 C78 C77 C76 0.5(17) . . . . ?
C74 C73 C78 C77 -2.5(15) . . . . ?
C74 C75 C76 C77 -0.6(17) . . . . ?
C75 C76 C77 C78 1.1(18) . . . . ?
C78 C73 C74 C75 3.0(15) . . . . ?
B2 N8 C41 C40 0.5(17) . . . . ?
B2 N8 C41 C42 178.1(10) . . . . ?
B2 N10 C51 C50 -2.2(16) . . . . ?
B2 N10 C51 C52 177.3(9) . . . . ?
B2 N12 C61 C60 12.8(17) . . . . ?
B2 N12 C61 C62 -166.5(11) . . . . ?
C79 C84 C83 C82 5(2) . . . . ?
C80 C81 C82 C83 3(2) . . . . ?
C81 C80 C79 C84 2.1(19) . . . . ?
C81 C82 C83 C84 -5(2) . . . . ?
C82 C81 C80 C79 -2(2) . . . . ?
C83 C84 C79 C80 -3.4(19) . . . . ?

