# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_sorted
_database_code_depnum_ccdc_archive 'CCDC 2036941'
loop_
_audit_author_name
_audit_author_address
'Mark Kalaj'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-10-13 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;
_audit_creation_date             2020-09-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'[Zn(hydrotris(5,3-Methylphenylpyrazolyl)borate)(5-fluoropicolinic acid)]'
_chemical_formula_moiety         'C36 H31 B F N7 O2 Zn'
_chemical_formula_sum            'C36 H31 B F N7 O2 Zn'
_chemical_formula_weight         688.86
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   11.6354(9)
_cell_length_b                   11.6529(9)
_cell_length_c                   11.9411(9)
_cell_angle_alpha                87.746(2)
_cell_angle_beta                 83.9050(10)
_cell_angle_gamma                89.1230(10)
_cell_volume                     1608.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4034
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.4906
_exptl_absorpt_correction_T_min  0.4335
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0569 before and 0.0292 after correction.
The Ratio of minimum to maximum transmission is 0.8836.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_preparation       'Vapor diffusion'
_exptl_crystal_recrystallization_method 'Benzene from Pentane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10474
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.080
_diffrn_reflns_theta_min         1.716
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5326
_reflns_number_total             6361
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.673
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.042
_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)+(0.0356P)²+0.7992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C33(H33), C34(H34), C36(H36)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C)
;
_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
B1 B 0.7314(2) 0.4425(2) 0.62734(19) 0.0176(5) Uani 1 1 d . . . . .
H1 H 0.736253 0.360990 0.603837 0.021 Uiso 1 1 calc R U . . .
Zn1 Zn 0.71787(2) 0.68925(2) 0.70252(2) 0.01519(8) Uani 1 1 d . . . . .
C1 C 0.5032(2) 0.3021(2) 0.6051(2) 0.0312(6) Uani 1 1 d . . . . .
H1A H 0.548033 0.293826 0.531522 0.047 Uiso 1 1 calc R U . . .
H1B H 0.423254 0.278849 0.600615 0.047 Uiso 1 1 calc R U . . .
H1C H 0.537341 0.253241 0.661773 0.047 Uiso 1 1 calc R U . . .
F1 F 0.46369(11) 0.63088(11) 1.12396(10) 0.0288(3) Uani 1 1 d . . . . .
O1 O 0.74122(13) 0.85440(13) 0.70602(12) 0.0220(3) Uani 1 1 d . . . . .
N1 N 0.60358(15) 0.48289(15) 0.64266(14) 0.0179(4) Uani 1 1 d . . . . .
O2 O 0.69781(17) 1.01449(14) 0.79869(16) 0.0427(5) Uani 1 1 d . . . . .
C2 C 0.50460(19) 0.4243(2) 0.63742(17) 0.0213(5) Uani 1 1 d . . . . .
N2 N 0.57780(15) 0.59214(15) 0.67538(14) 0.0183(4) Uani 1 1 d . . . . .
C3 C 0.41335(19) 0.4976(2) 0.66848(18) 0.0255(5) Uani 1 1 d . . . . .
H3 H 0.333336 0.480620 0.673290 0.031 Uiso 1 1 calc R U . . .
N3 N 0.79870(14) 0.52090(14) 0.53591(14) 0.0157(4) Uani 1 1 d . . . . .
C4 C 0.46249(18) 0.6018(2) 0.69144(17) 0.0224(5) Uani 1 1 d . . . . .
N4 N 0.79545(14) 0.63850(15) 0.54211(14) 0.0155(4) Uani 1 1 d . . . . .
C5 C 0.40663(18) 0.7098(2) 0.72948(18) 0.0255(5) Uani 1 1 d . . . . .
N5 N 0.78502(14) 0.45279(14) 0.74122(14) 0.0153(4) Uani 1 1 d . . . . .
C6 C 0.4506(2) 0.8160(2) 0.6902(2) 0.0298(6) Uani 1 1 d . . . . .
H6 H 0.515488 0.819357 0.634808 0.036 Uiso 1 1 calc R U . . .
N6 N 0.81002(14) 0.56025(15) 0.77433(14) 0.0155(4) Uani 1 1 d . . . . .
C7 C 0.4008(2) 0.9172(3) 0.7311(2) 0.0406(7) Uani 1 1 d . . . . .
H7 H 0.431730 0.989319 0.704312 0.049 Uiso 1 1 calc R U . . .
N7 N 0.63003(14) 0.72774(15) 0.87099(14) 0.0165(4) Uani 1 1 d . . . . .
C8 C 0.3050(2) 0.9119(3) 0.8117(2) 0.0498(9) Uani 1 1 d . . . . .
H8 H 0.270259 0.980708 0.839967 0.060 Uiso 1 1 calc R U . . .
C9 C 0.2609(2) 0.8075(3) 0.8503(2) 0.0477(8) Uani 1 1 d . . . . .
H9 H 0.195464 0.804514 0.905101 0.057 Uiso 1 1 calc R U . . .
C10 C 0.3104(2) 0.7069(3) 0.8103(2) 0.0371(7) Uani 1 1 d . . . . .
H10 H 0.279020 0.635125 0.837752 0.045 Uiso 1 1 calc R U . . .
C11 C 0.88449(19) 0.36863(19) 0.40818(18) 0.0216(5) Uani 1 1 d . . . . .
H11A H 0.917453 0.324410 0.468810 0.032 Uiso 1 1 calc R U . . .
H11B H 0.938090 0.366655 0.339173 0.032 Uiso 1 1 calc R U . . .
H11C H 0.810701 0.335074 0.394717 0.032 Uiso 1 1 calc R U . . .
C12 C 0.86505(17) 0.48999(19) 0.44141(17) 0.0166(4) Uani 1 1 d . . . . .
C13 C 0.90578(17) 0.58915(19) 0.38562(17) 0.0181(4) Uani 1 1 d . . . . .
H13 H 0.954765 0.594712 0.316764 0.022 Uiso 1 1 calc R U . . .
C14 C 0.86080(17) 0.68018(18) 0.45031(16) 0.0158(4) Uani 1 1 d . . . . .
C15 C 0.88071(18) 0.80390(18) 0.42658(16) 0.0171(4) Uani 1 1 d . . . . .
C16 C 0.79705(19) 0.88781(19) 0.45410(17) 0.0210(5) Uani 1 1 d . . . . .
H16 H 0.723422 0.866417 0.490322 0.025 Uiso 1 1 calc R U . . .
C17 C 0.8213(2) 1.0026(2) 0.42858(19) 0.0274(5) Uani 1 1 d . . . . .
H17 H 0.764136 1.059614 0.447953 0.033 Uiso 1 1 calc R U . . .
C18 C 0.9279(2) 1.0351(2) 0.37520(19) 0.0288(6) Uani 1 1 d . . . . .
H18 H 0.943445 1.113937 0.357938 0.035 Uiso 1 1 calc R U . . .
C19 C 1.0120(2) 0.9526(2) 0.34688(18) 0.0256(5) Uani 1 1 d . . . . .
H19 H 1.085245 0.974526 0.310170 0.031 Uiso 1 1 calc R U . . .
C20 C 0.98797(19) 0.8381(2) 0.37269(17) 0.0211(5) Uani 1 1 d . . . . .
H20 H 1.045563 0.781473 0.353393 0.025 Uiso 1 1 calc R U . . .
C21 C 0.78431(19) 0.24827(18) 0.81795(19) 0.0224(5) Uani 1 1 d . . . . .
H21A H 0.721460 0.226948 0.875935 0.034 Uiso 1 1 calc R U . . .
H21B H 0.854208 0.204207 0.831600 0.034 Uiso 1 1 calc R U . . .
H21C H 0.761985 0.231401 0.743522 0.034 Uiso 1 1 calc R U . . .
C22 C 0.80754(17) 0.37332(18) 0.82221(17) 0.0169(4) Uani 1 1 d . . . . .
C23 C 0.84964(18) 0.43088(18) 0.90838(18) 0.0184(4) Uani 1 1 d . . . . .
H23 H 0.874194 0.397761 0.975948 0.022 Uiso 1 1 calc R U . . .
C24 C 0.84876(17) 0.54686(18) 0.87613(17) 0.0167(4) Uani 1 1 d . . . . .
C25 C 0.87768(17) 0.64766(19) 0.93819(18) 0.0182(4) Uani 1 1 d . . . . .
C26 C 0.92490(18) 0.7455(2) 0.88180(19) 0.0226(5) Uani 1 1 d . . . . .
H26 H 0.943873 0.745939 0.802420 0.027 Uiso 1 1 calc R U . . .
C27 C 0.9445(2) 0.8424(2) 0.9405(2) 0.0282(5) Uani 1 1 d . . . . .
H27 H 0.976158 0.909008 0.901186 0.034 Uiso 1 1 calc R U . . .
C28 C 0.9181(2) 0.8422(2) 1.0563(2) 0.0292(6) Uani 1 1 d . . . . .
H28 H 0.931761 0.908492 1.096519 0.035 Uiso 1 1 calc R U . . .
C29 C 0.8716(2) 0.7452(2) 1.1131(2) 0.0286(5) Uani 1 1 d . . . . .
H29 H 0.853352 0.744858 1.192529 0.034 Uiso 1 1 calc R U . . .
C30 C 0.85173(19) 0.6487(2) 1.05457(18) 0.0237(5) Uani 1 1 d . . . . .
H30 H 0.819970 0.582334 1.094304 0.028 Uiso 1 1 calc R U . . .
C31 C 0.69775(19) 0.91032(19) 0.79168(19) 0.0234(5) Uani 1 1 d . . . . .
C32 C 0.63897(18) 0.83894(18) 0.88928(18) 0.0186(5) Uani 1 1 d . . . . .
C33 C 0.59382(19) 0.8861(2) 0.98968(19) 0.0240(5) Uani 1 1 d . . . . .
H33 H 0.604424 0.965106 1.002223 0.029 Uiso 1 1 calc R U . . .
C34 C 0.5331(2) 0.8166(2) 1.07126(19) 0.0255(5) Uani 1 1 d . . . . .
H34 H 0.499292 0.846353 1.140205 0.031 Uiso 1 1 calc R U . . .
C35 C 0.52398(18) 0.70320(19) 1.04840(17) 0.0201(5) Uani 1 1 d . . . . .
C36 C 0.57314(18) 0.65885(19) 0.94939(17) 0.0188(5) Uani 1 1 d . . . . .
H36 H 0.566681 0.579349 0.936698 0.023 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
B1 H1 1.0000 . ?
B1 N1 1.548(3) . ?
B1 N3 1.550(3) . ?
B1 N5 1.564(3) . ?
Zn1 O1 1.9504(15) . ?
Zn1 N2 2.0590(17) . ?
Zn1 N4 2.1305(17) . ?
Zn1 N6 2.0467(17) . ?
Zn1 N7 2.2165(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.491(3) . ?
F1 C35 1.357(2) . ?
O1 C31 1.288(3) . ?
N1 C2 1.356(3) . ?
N1 N2 1.366(2) . ?
O2 C31 1.220(3) . ?
C2 C3 1.381(3) . ?
N2 C4 1.339(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(3) . ?
N3 N4 1.375(2) . ?
N3 C12 1.356(3) . ?
C4 C5 1.474(3) . ?
N4 C14 1.345(3) . ?
C5 C6 1.391(4) . ?
C5 C10 1.398(3) . ?
N5 N6 1.372(2) . ?
N5 C22 1.356(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(3) . ?
N6 C24 1.343(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(4) . ?
N7 C32 1.330(3) . ?
N7 C36 1.336(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.491(3) . ?
C12 C13 1.376(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(3) . ?
C14 C15 1.475(3) . ?
C15 C16 1.393(3) . ?
C15 C20 1.398(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.490(3) . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(3) . ?
C24 C25 1.475(3) . ?
C25 C26 1.391(3) . ?
C25 C30 1.391(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.513(3) . ?
C32 C33 1.388(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(3) . ?
C35 C36 1.374(3) . ?
C36 H36 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
N1 B1 H1 109.9 . . ?
N1 B1 N3 108.85(18) . . ?
N1 B1 N5 109.23(17) . . ?
N3 B1 H1 109.9 . . ?
N3 B1 N5 109.08(17) . . ?
N5 B1 H1 109.9 . . ?
O1 Zn1 N2 132.83(7) . . ?
O1 Zn1 N4 106.01(6) . . ?
O1 Zn1 N6 127.83(7) . . ?
O1 Zn1 N7 78.69(6) . . ?
N2 Zn1 N4 87.24(7) . . ?
N2 Zn1 N7 88.69(6) . . ?
N4 Zn1 N7 175.17(6) . . ?
N6 Zn1 N2 96.95(7) . . ?
N6 Zn1 N4 88.14(7) . . ?
N6 Zn1 N7 89.77(6) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C31 O1 Zn1 119.91(14) . . ?
C2 N1 B1 130.72(19) . . ?
C2 N1 N2 109.77(17) . . ?
N2 N1 B1 119.30(16) . . ?
N1 C2 C1 123.0(2) . . ?
N1 C2 C3 107.49(19) . . ?
C3 C2 C1 129.5(2) . . ?
N1 N2 Zn1 115.16(12) . . ?
C4 N2 Zn1 137.16(16) . . ?
C4 N2 N1 107.28(17) . . ?
C2 C3 H3 126.9 . . ?
C2 C3 C4 106.15(19) . . ?
C4 C3 H3 126.9 . . ?
N4 N3 B1 121.45(16) . . ?
C12 N3 B1 128.41(18) . . ?
C12 N3 N4 110.13(16) . . ?
N2 C4 C3 109.3(2) . . ?
N2 C4 C5 120.7(2) . . ?
C3 C4 C5 130.0(2) . . ?
N3 N4 Zn1 111.16(12) . . ?
C14 N4 Zn1 141.05(14) . . ?
C14 N4 N3 106.46(16) . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 C10 118.7(2) . . ?
C10 C5 C4 119.9(2) . . ?
N6 N5 B1 118.32(16) . . ?
C22 N5 B1 131.89(18) . . ?
C22 N5 N6 109.67(16) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
N5 N6 Zn1 113.66(12) . . ?
C24 N6 Zn1 132.28(14) . . ?
C24 N6 N5 106.97(16) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C32 N7 Zn1 109.82(13) . . ?
C32 N7 C36 119.81(18) . . ?
C36 N7 Zn1 130.37(14) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N3 C12 C11 123.73(19) . . ?
N3 C12 C13 107.45(18) . . ?
C13 C12 C11 128.81(19) . . ?
C12 C13 H13 126.8 . . ?
C12 C13 C14 106.44(18) . . ?
C14 C13 H13 126.8 . . ?
N4 C14 C13 109.53(18) . . ?
N4 C14 C15 123.26(18) . . ?
C13 C14 C15 127.21(18) . . ?
C16 C15 C14 122.97(19) . . ?
C16 C15 C20 118.7(2) . . ?
C20 C15 C14 118.37(19) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H19 120.4 . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.4(2) . . ?
C19 C20 H20 119.3 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N5 C22 C21 124.52(19) . . ?
N5 C22 C23 107.51(18) . . ?
C23 C22 C21 127.9(2) . . ?
C22 C23 H23 126.9 . . ?
C22 C23 C24 106.23(19) . . ?
C24 C23 H23 126.9 . . ?
N6 C24 C23 109.61(18) . . ?
N6 C24 C25 120.54(19) . . ?
C23 C24 C25 129.78(19) . . ?
C26 C25 C24 121.17(19) . . ?
C30 C25 C24 120.1(2) . . ?
C30 C25 C26 118.7(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.7(2) . . ?
C29 C30 H30 119.6 . . ?
O1 C31 C32 116.02(19) . . ?
O2 C31 O1 125.5(2) . . ?
O2 C31 C32 118.4(2) . . ?
N7 C32 C31 115.30(18) . . ?
N7 C32 C33 122.0(2) . . ?
C33 C32 C31 122.7(2) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.1(2) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 121.4 . . ?
C35 C34 C33 117.1(2) . . ?
C35 C34 H34 121.4 . . ?
F1 C35 C34 120.09(19) . . ?
F1 C35 C36 117.8(2) . . ?
C34 C35 C36 122.1(2) . . ?
N7 C36 C35 119.9(2) . . ?
N7 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?

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
B1 N1 C2 C1 -4.9(3) . . . . ?
B1 N1 C2 C3 174.09(19) . . . . ?
B1 N1 N2 Zn1 -0.9(2) . . . . ?
B1 N1 N2 C4 -174.88(17) . . . . ?
B1 N3 N4 Zn1 11.1(2) . . . . ?
B1 N3 N4 C14 -179.20(17) . . . . ?
B1 N3 C12 C11 0.3(3) . . . . ?
B1 N3 C12 C13 179.22(19) . . . . ?
B1 N5 N6 Zn1 22.4(2) . . . . ?
B1 N5 N6 C24 176.78(17) . . . . ?
B1 N5 C22 C21 0.6(3) . . . . ?
B1 N5 C22 C23 -176.8(2) . . . . ?
Zn1 O1 C31 O2 -173.0(2) . . . . ?
Zn1 O1 C31 C32 5.0(3) . . . . ?
Zn1 N2 C4 C3 -172.20(16) . . . . ?
Zn1 N2 C4 C5 6.9(3) . . . . ?
Zn1 N4 C14 C13 164.58(16) . . . . ?
Zn1 N4 C14 C15 -14.5(3) . . . . ?
Zn1 N6 C24 C23 148.08(15) . . . . ?
Zn1 N6 C24 C25 -29.2(3) . . . . ?
Zn1 N7 C32 C31 3.6(2) . . . . ?
Zn1 N7 C32 C33 -178.47(17) . . . . ?
Zn1 N7 C36 C35 -179.23(15) . . . . ?
C1 C2 C3 C4 179.3(2) . . . . ?
F1 C35 C36 N7 177.79(18) . . . . ?
O1 C31 C32 N7 -5.8(3) . . . . ?
O1 C31 C32 C33 176.3(2) . . . . ?
N1 B1 N3 N4 52.7(2) . . . . ?
N1 B1 N3 C12 -126.2(2) . . . . ?
N1 B1 N5 N6 -73.8(2) . . . . ?
N1 B1 N5 C22 101.8(2) . . . . ?
N1 C2 C3 C4 0.4(2) . . . . ?
N1 N2 C4 C3 -0.2(2) . . . . ?
N1 N2 C4 C5 178.90(18) . . . . ?
O2 C31 C32 N7 172.4(2) . . . . ?
O2 C31 C32 C33 -5.5(3) . . . . ?
C2 N1 N2 Zn1 174.45(13) . . . . ?
C2 N1 N2 C4 0.4(2) . . . . ?
C2 C3 C4 N2 -0.1(2) . . . . ?
C2 C3 C4 C5 -179.1(2) . . . . ?
N2 N1 C2 C1 -179.50(19) . . . . ?
N2 N1 C2 C3 -0.5(2) . . . . ?
N2 C4 C5 C6 38.4(3) . . . . ?
N2 C4 C5 C10 -138.8(2) . . . . ?
C3 C4 C5 C6 -142.7(2) . . . . ?
C3 C4 C5 C10 40.1(3) . . . . ?
N3 B1 N1 C2 125.8(2) . . . . ?
N3 B1 N1 N2 -60.0(2) . . . . ?
N3 B1 N5 N6 45.1(2) . . . . ?
N3 B1 N5 C22 -139.4(2) . . . . ?
N3 N4 C14 C13 0.0(2) . . . . ?
N3 N4 C14 C15 -179.10(17) . . . . ?
N3 C12 C13 C14 -0.2(2) . . . . ?
C4 C5 C6 C7 -176.6(2) . . . . ?
C4 C5 C10 C9 177.0(2) . . . . ?
N4 N3 C12 C11 -178.68(18) . . . . ?
N4 N3 C12 C13 0.2(2) . . . . ?
N4 C14 C15 C16 -35.0(3) . . . . ?
N4 C14 C15 C20 145.9(2) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
N5 B1 N1 C2 -115.1(2) . . . . ?
N5 B1 N1 N2 59.0(2) . . . . ?
N5 B1 N3 N4 -66.4(2) . . . . ?
N5 B1 N3 C12 114.7(2) . . . . ?
N5 N6 C24 C23 0.5(2) . . . . ?
N5 N6 C24 C25 -176.82(17) . . . . ?
N5 C22 C23 C24 1.2(2) . . . . ?
C6 C5 C10 C9 -0.3(3) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
N6 N5 C22 C21 176.38(18) . . . . ?
N6 N5 C22 C23 -0.9(2) . . . . ?
N6 C24 C25 C26 -34.4(3) . . . . ?
N6 C24 C25 C30 141.9(2) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
N7 C32 C33 C34 -3.0(3) . . . . ?
C8 C9 C10 C5 -0.1(4) . . . . ?
C10 C5 C6 C7 0.6(3) . . . . ?
C11 C12 C13 C14 178.6(2) . . . . ?
C12 N3 N4 Zn1 -169.80(13) . . . . ?
C12 N3 N4 C14 -0.1(2) . . . . ?
C12 C13 C14 N4 0.2(2) . . . . ?
C12 C13 C14 C15 179.17(19) . . . . ?
C13 C14 C15 C16 146.1(2) . . . . ?
C13 C14 C15 C20 -33.0(3) . . . . ?
C14 C15 C16 C17 -179.51(19) . . . . ?
C14 C15 C20 C19 179.32(19) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C15 C20 C19 0.2(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C15 0.1(3) . . . . ?
C20 C15 C16 C17 -0.4(3) . . . . ?
C21 C22 C23 C24 -176.0(2) . . . . ?
C22 N5 N6 Zn1 -154.06(13) . . . . ?
C22 N5 N6 C24 0.3(2) . . . . ?
C22 C23 C24 N6 -1.0(2) . . . . ?
C22 C23 C24 C25 175.9(2) . . . . ?
C23 C24 C25 C26 149.0(2) . . . . ?
C23 C24 C25 C30 -34.8(3) . . . . ?
C24 C25 C26 C27 175.7(2) . . . . ?
C24 C25 C30 C29 -175.9(2) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C26 C25 C30 C29 0.5(3) . . . . ?
C26 C27 C28 C29 -0.2(4) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C28 C29 C30 C25 -0.2(3) . . . . ?
C30 C25 C26 C27 -0.7(3) . . . . ?
C31 C32 C33 C34 174.8(2) . . . . ?
C32 N7 C36 C35 0.1(3) . . . . ?
C32 C33 C34 C35 1.7(3) . . . . ?
C33 C34 C35 F1 -178.7(2) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C34 C35 C36 N7 -1.4(3) . . . . ?
C36 N7 C32 C31 -175.84(18) . . . . ?
C36 N7 C32 C33 2.1(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_hs10_a
_database_code_depnum_ccdc_archive 'CCDC 2036943'
loop_
_audit_author_name
_audit_author_address
'Mark Kalaj'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-10-13 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;
_audit_creation_date             2020-09-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H35 B N7 O2 S Zn, C3 H3'
_chemical_formula_sum            'C40 H38 B N7 O2 S Zn'
_chemical_formula_weight         757.01
_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/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                   12.5509(14)
_cell_length_b                   12.1199(12)
_cell_length_c                   23.821(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.616(4)
_cell_angle_gamma                90
_cell_volume                     3599.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.4158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0904 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.8917.
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    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_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  0.0855
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67973
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.456
_diffrn_reflns_theta_min         1.888
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_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                6096
_reflns_number_total             7383
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         2.012
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      1.129
_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)+(0.0059P)²+23.9811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38),
 C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2101(3) 0.8065(3) 0.46565(17) 0.0222(8) Uani 1 1 d . . . . .
S1 S 0.30519(9) 0.68641(10) 0.70566(5) 0.0243(3) Uani 1 1 d . . . . .
O1 O 0.4024(3) 0.6312(3) 0.72920(15) 0.0313(8) Uani 1 1 d . . . . .
B1 B 0.0988(4) 0.7492(4) 0.4575(3) 0.0265(12) Uani 1 1 d . . . . .
H1 H 0.065655 0.758700 0.417529 0.032 Uiso 1 1 calc R U . . .
Zn1 Zn 0.19561(4) 0.72027(4) 0.57687(2) 0.02039(15) Uani 1 1 d . . . . .
C1 C 0.2497(4) 0.8160(4) 0.3649(2) 0.0311(11) Uani 1 1 d . . . . .
H1A H 0.258442 0.737750 0.356073 0.047 Uiso 1 1 calc R U . . .
H1B H 0.297712 0.860368 0.344358 0.047 Uiso 1 1 calc R U . . .
H1C H 0.175269 0.838192 0.353639 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2770(4) 0.8337(4) 0.4273(2) 0.0237(10) Uani 1 1 d . . . . .
N2 N 0.2593(3) 0.8231(3) 0.51940(17) 0.0218(8) Uani 1 1 d . . . . .
O2 O 0.2044(3) 0.6347(3) 0.71367(16) 0.0323(8) Uani 1 1 d . . . . .
N3 N 0.1164(3) 0.6247(3) 0.47062(17) 0.0255(9) Uani 1 1 d . . . . .
C3 C 0.3712(4) 0.8719(4) 0.4571(2) 0.0231(10) Uani 1 1 d . . . . .
H3 H 0.432894 0.898204 0.441572 0.028 Uiso 1 1 calc R U . . .
N4 N 0.1647(3) 0.5901(3) 0.52251(17) 0.0224(8) Uani 1 1 d . . . . .
C4 C 0.3577(3) 0.8642(3) 0.5139(2) 0.0196(9) Uani 1 1 d . . . . .
N5 N 0.0264(3) 0.8004(3) 0.49775(18) 0.0272(9) Uani 1 1 d . . . . .
C5 C 0.4357(4) 0.8906(3) 0.5638(2) 0.0206(9) Uani 1 1 d . . . . .
C6 C 0.4064(4) 0.9512(4) 0.6091(2) 0.0234(10) Uani 1 1 d . . . . .
H6 H 0.334604 0.976577 0.608420 0.028 Uiso 1 1 calc R U . . .
N6 N 0.0449(3) 0.7836(3) 0.55520(19) 0.0258(9) Uani 1 1 d . . . . .
N7 N 0.3049(3) 0.7086(3) 0.64031(17) 0.0238(8) Uani 1 1 d . . . . .
C7 C 0.4810(4) 0.9753(4) 0.6555(2) 0.0263(10) Uani 1 1 d . . . . .
H7 H 0.460313 1.017300 0.686147 0.032 Uiso 1 1 calc R U . . .
C8 C 0.5858(4) 0.9373(4) 0.6567(2) 0.0312(12) Uani 1 1 d . . . . .
H8 H 0.636817 0.952472 0.688403 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6157(4) 0.8774(4) 0.6116(2) 0.0295(11) Uani 1 1 d . . . . .
H9 H 0.687394 0.851834 0.612434 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5419(4) 0.8543(4) 0.5653(2) 0.0259(10) Uani 1 1 d . . . . .
H10 H 0.563409 0.813698 0.534385 0.031 Uiso 1 1 calc R U . . .
C11 C 0.0597(5) 0.5506(5) 0.3736(3) 0.0458(15) Uani 1 1 d . . . . .
H11A H -0.017524 0.564469 0.371634 0.069 Uiso 1 1 calc R U . . .
H11B H 0.072114 0.482399 0.353227 0.069 Uiso 1 1 calc R U . . .
H11C H 0.094360 0.612399 0.356298 0.069 Uiso 1 1 calc R U . . .
C12 C 0.1061(4) 0.5393(4) 0.4343(2) 0.0307(11) Uani 1 1 d . . . . .
C13 C 0.1456(4) 0.4469(4) 0.4627(2) 0.0292(11) Uani 1 1 d . . . . .
H13 H 0.147308 0.374133 0.448029 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1830(4) 0.4810(4) 0.5179(2) 0.0221(10) Uani 1 1 d . . . . .
C15 C 0.2395(4) 0.4120(4) 0.5636(2) 0.0240(10) Uani 1 1 d . . . . .
C16 C 0.2393(4) 0.4346(4) 0.6207(2) 0.0266(10) Uani 1 1 d . . . . .
H16 H 0.201840 0.497244 0.632214 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2937(4) 0.3661(4) 0.6612(2) 0.0351(12) Uani 1 1 d . . . . .
H17 H 0.294066 0.383238 0.700181 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3469(4) 0.2738(5) 0.6456(3) 0.0360(12) Uani 1 1 d . . . . .
H18 H 0.382021 0.226271 0.673604 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3487(4) 0.2510(4) 0.5893(3) 0.0364(13) Uani 1 1 d . . . . .
H19 H 0.386395 0.188079 0.578362 0.044 Uiso 1 1 calc R U . . .
C20 C 0.2960(4) 0.3193(4) 0.5482(2) 0.0307(11) Uani 1 1 d . . . . .
H20 H 0.298285 0.302882 0.509369 0.037 Uiso 1 1 calc R U . . .
C21 C -0.1029(4) 0.8980(5) 0.4264(3) 0.0462(16) Uani 1 1 d . . . . .
H21A H -0.044692 0.932213 0.408433 0.069 Uiso 1 1 calc R U . . .
H21B H -0.161507 0.951134 0.427472 0.069 Uiso 1 1 calc R U . . .
H21C H -0.129327 0.832973 0.404619 0.069 Uiso 1 1 calc R U . . .
C22 C -0.0621(4) 0.8641(4) 0.4852(3) 0.0333(12) Uani 1 1 d . . . . .
C23 C -0.1018(4) 0.8872(4) 0.5349(3) 0.0368(14) Uani 1 1 d . . . . .
H23 H -0.163618 0.930242 0.539349 0.044 Uiso 1 1 calc R U . . .
C24 C -0.0343(4) 0.8356(4) 0.5784(2) 0.0295(11) Uani 1 1 d . . . . .
C25 C -0.0441(4) 0.8292(4) 0.6381(3) 0.0344(13) Uani 1 1 d . . . . .
C26 C -0.0092(4) 0.7382(5) 0.6710(2) 0.0341(13) Uani 1 1 d . . . . .
H26 H 0.025301 0.679426 0.653790 0.041 Uiso 1 1 calc R U . . .
C27 C -0.0227(4) 0.7299(6) 0.7279(3) 0.0444(15) Uani 1 1 d . . . . .
H27 H 0.002151 0.666965 0.749243 0.053 Uiso 1 1 calc R U . . .
C28 C -0.0742(5) 0.8170(7) 0.7531(3) 0.0539(19) Uani 1 1 d . . . . .
H28 H -0.085729 0.812746 0.791753 0.065 Uiso 1 1 calc R U . . .
C29 C -0.1076(5) 0.9083(6) 0.7216(3) 0.0543(19) Uani 1 1 d . . . . .
H29 H -0.140969 0.967331 0.739107 0.065 Uiso 1 1 calc R U . . .
C30 C -0.0937(4) 0.9163(5) 0.6649(3) 0.0452(16) Uani 1 1 d . . . . .
H30 H -0.117581 0.980140 0.643976 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3097(4) 0.8186(4) 0.7385(2) 0.0251(10) Uani 1 1 d . . . . .
C32 C 0.2241(4) 0.8913(5) 0.7268(3) 0.0368(13) Uani 1 1 d . . . . .
H32 H 0.161903 0.869960 0.702734 0.044 Uiso 1 1 calc R U . . .
C33 C 0.2312(4) 0.9941(5) 0.7508(3) 0.0440(15) Uani 1 1 d . . . . .
H33 H 0.172069 1.043099 0.743726 0.053 Uiso 1 1 calc R U . . .
C34 C 0.3233(4) 1.0299(5) 0.7856(2) 0.0345(12) Uani 1 1 d . . . . .
C35 C 0.4072(4) 0.9553(5) 0.7964(2) 0.0321(12) Uani 1 1 d . . . . .
H35 H 0.469805 0.976410 0.820274 0.039 Uiso 1 1 calc R U . . .
C36 C 0.4009(4) 0.8506(4) 0.7731(2) 0.0272(10) Uani 1 1 d . . . . .
H36 H 0.459126 0.800704 0.780773 0.033 Uiso 1 1 calc R U . . .
C37 C 0.3298(5) 1.1430(5) 0.8116(3) 0.0486(16) Uani 1 1 d . . . . .
H37A H 0.322514 1.137205 0.852024 0.073 Uiso 1 1 calc R U . . .
H37B H 0.271996 1.189209 0.793154 0.073 Uiso 1 1 calc R U . . .
H37C H 0.399270 1.176347 0.806655 0.073 Uiso 1 1 calc R U . . .
C38 C 0.4427(4) 0.5363(5) 0.4502(3) 0.0381(13) Uani 1 1 d . . . . .
H38 H 0.403723 0.560633 0.415842 0.046 Uiso 1 1 calc R U . . .
C39 C 0.4269(4) 0.5842(4) 0.4999(2) 0.0319(12) Uani 1 1 d . . . . .
H39 H 0.376463 0.642650 0.500328 0.038 Uiso 1 1 calc R U . . .
C40 C 0.4829(5) 0.5494(5) 0.5500(3) 0.0391(13) Uani 1 1 d . . . . .
H40 H 0.470914 0.583658 0.584597 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 B1 1.551(6) . ?
N1 C2 1.351(6) . ?
N1 N2 1.371(5) . ?
S1 O1 1.447(4) . ?
S1 O2 1.443(4) . ?
S1 N7 1.579(4) . ?
S1 C31 1.781(5) . ?
B1 H1 1.0000 . ?
B1 N3 1.551(7) . ?
B1 N5 1.528(7) . ?
Zn1 N2 2.078(4) . ?
Zn1 N4 2.050(4) . ?
Zn1 N6 2.052(4) . ?
Zn1 N7 1.926(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.502(7) . ?
C2 C3 1.387(7) . ?
N2 C4 1.352(6) . ?
N3 N4 1.378(6) . ?
N3 C12 1.347(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(7) . ?
N4 C14 1.349(6) . ?
C4 C5 1.485(6) . ?
N5 N6 1.377(6) . ?
N5 C22 1.356(6) . ?
C5 C6 1.389(7) . ?
C5 C10 1.400(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(7) . ?
N6 C24 1.348(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(7) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.501(8) . ?
C12 C13 1.372(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.405(7) . ?
C14 C15 1.488(7) . ?
C15 C16 1.388(7) . ?
C15 C20 1.400(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(8) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.494(8) . ?
C22 C23 1.366(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.407(8) . ?
C24 C25 1.445(8) . ?
C25 C26 1.394(8) . ?
C25 C30 1.414(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.408(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(7) . ?
C31 C36 1.387(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.369(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.410(8) . ?
C34 C35 1.390(8) . ?
C34 C37 1.503(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(7) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.356(8) . ?
C38 C40 1.397(8) 3_666 ?
C39 H39 0.9500 . ?
C39 C40 1.380(8) . ?
C40 H40 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
C2 N1 B1 130.1(4) . . ?
C2 N1 N2 110.3(4) . . ?
N2 N1 B1 119.0(4) . . ?
O1 S1 N7 111.5(2) . . ?
O1 S1 C31 105.3(2) . . ?
O2 S1 O1 117.4(2) . . ?
O2 S1 N7 107.6(2) . . ?
O2 S1 C31 108.4(2) . . ?
N7 S1 C31 106.0(2) . . ?
N1 B1 H1 109.8 . . ?
N1 B1 N3 107.8(4) . . ?
N3 B1 H1 109.8 . . ?
N5 B1 N1 109.3(4) . . ?
N5 B1 H1 109.8 . . ?
N5 B1 N3 110.4(4) . . ?
N4 Zn1 N2 96.01(15) . . ?
N4 Zn1 N6 91.57(16) . . ?
N6 Zn1 N2 91.34(16) . . ?
N7 Zn1 N2 105.52(16) . . ?
N7 Zn1 N4 120.35(16) . . ?
N7 Zn1 N6 141.05(17) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 123.1(4) . . ?
N1 C2 C3 107.2(4) . . ?
C3 C2 C1 129.6(4) . . ?
N1 N2 Zn1 111.2(3) . . ?
C4 N2 N1 106.4(4) . . ?
C4 N2 Zn1 135.2(3) . . ?
N4 N3 B1 121.0(4) . . ?
C12 N3 B1 128.1(4) . . ?
C12 N3 N4 110.0(4) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 C2 106.4(4) . . ?
C4 C3 H3 126.8 . . ?
N3 N4 Zn1 111.3(3) . . ?
C14 N4 Zn1 141.7(3) . . ?
C14 N4 N3 106.6(4) . . ?
N2 C4 C3 109.6(4) . . ?
N2 C4 C5 121.8(4) . . ?
C3 C4 C5 128.6(4) . . ?
N6 N5 B1 121.3(4) . . ?
C22 N5 B1 128.6(5) . . ?
C22 N5 N6 110.1(4) . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 C10 118.9(4) . . ?
C10 C5 C4 119.3(4) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
N5 N6 Zn1 110.5(3) . . ?
C24 N6 Zn1 140.7(4) . . ?
C24 N6 N5 106.9(4) . . ?
S1 N7 Zn1 134.9(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 H10 119.9 . . ?
C9 C10 C5 120.3(5) . . ?
C9 C10 H10 119.9 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N3 C12 C11 123.1(5) . . ?
N3 C12 C13 107.9(5) . . ?
C13 C12 C11 129.0(5) . . ?
C12 C13 H13 126.7 . . ?
C12 C13 C14 106.6(4) . . ?
C14 C13 H13 126.7 . . ?
N4 C14 C13 108.9(4) . . ?
N4 C14 C15 124.2(4) . . ?
C13 C14 C15 126.9(4) . . ?
C16 C15 C14 123.6(4) . . ?
C16 C15 C20 118.3(5) . . ?
C20 C15 C14 118.1(5) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(5) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.5(5) . . ?
C19 C20 H20 119.8 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N5 C22 C21 123.1(5) . . ?
N5 C22 C23 107.3(5) . . ?
C23 C22 C21 129.6(5) . . ?
C22 C23 H23 126.4 . . ?
C22 C23 C24 107.3(5) . . ?
C24 C23 H23 126.4 . . ?
N6 C24 C23 108.4(5) . . ?
N6 C24 C25 121.9(5) . . ?
C23 C24 C25 129.6(5) . . ?
C26 C25 C24 122.6(5) . . ?
C26 C25 C30 117.7(6) . . ?
C30 C25 C24 119.7(6) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 C25 122.6(5) . . ?
C27 C26 H26 118.7 . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.5(7) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(6) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.6(6) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.9(7) . . ?
C29 C30 H30 120.1 . . ?
C32 C31 S1 119.8(4) . . ?
C36 C31 S1 119.7(4) . . ?
C36 C31 C32 120.4(5) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(5) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.3(5) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C37 121.7(5) . . ?
C35 C34 C33 117.5(5) . . ?
C35 C34 C37 120.8(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(5) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0(5) . . ?
C35 C36 H36 120.0 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 H38 120.4 . . ?
C39 C38 C40 119.1(5) . 3_666 ?
C40 C38 H38 120.4 3_666 . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.9(5) . . ?
C40 C39 H39 119.6 . . ?
C38 C40 H40 120.0 3_666 . ?
C39 C40 C38 120.0(5) . 3_666 ?
C39 C40 H40 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
N1 B1 N3 N4 58.2(6) . . . . ?
N1 B1 N3 C12 -109.9(5) . . . . ?
N1 B1 N5 N6 -69.9(5) . . . . ?
N1 B1 N5 C22 111.3(5) . . . . ?
N1 C2 C3 C4 1.1(5) . . . . ?
N1 N2 C4 C3 -0.9(5) . . . . ?
N1 N2 C4 C5 -178.8(4) . . . . ?
S1 C31 C32 C33 -177.4(5) . . . . ?
S1 C31 C36 C35 176.7(4) . . . . ?
O1 S1 N7 Zn1 150.2(3) . . . . ?
O1 S1 C31 C32 -176.9(4) . . . . ?
O1 S1 C31 C36 6.5(5) . . . . ?
B1 N1 C2 C1 3.2(7) . . . . ?
B1 N1 C2 C3 -173.3(4) . . . . ?
B1 N1 N2 Zn1 19.2(5) . . . . ?
B1 N1 N2 C4 174.3(4) . . . . ?
B1 N3 N4 Zn1 4.3(5) . . . . ?
B1 N3 N4 C14 -170.8(4) . . . . ?
B1 N3 C12 C11 -8.7(8) . . . . ?
B1 N3 C12 C13 170.6(4) . . . . ?
B1 N5 N6 Zn1 14.5(5) . . . . ?
B1 N5 N6 C24 -177.7(4) . . . . ?
B1 N5 C22 C21 -1.6(8) . . . . ?
B1 N5 C22 C23 178.1(4) . . . . ?
Zn1 N2 C4 C3 145.2(4) . . . . ?
Zn1 N2 C4 C5 -32.8(6) . . . . ?
Zn1 N4 C14 C13 -172.8(4) . . . . ?
Zn1 N4 C14 C15 4.0(8) . . . . ?
Zn1 N6 C24 C23 160.5(4) . . . . ?
Zn1 N6 C24 C25 -22.4(8) . . . . ?
C1 C2 C3 C4 -175.1(5) . . . . ?
C2 N1 B1 N3 97.3(6) . . . . ?
C2 N1 B1 N5 -142.7(5) . . . . ?
C2 N1 N2 Zn1 -153.5(3) . . . . ?
C2 N1 N2 C4 1.6(5) . . . . ?
C2 C3 C4 N2 -0.1(5) . . . . ?
C2 C3 C4 C5 177.7(4) . . . . ?
N2 N1 B1 N3 -73.8(5) . . . . ?
N2 N1 B1 N5 46.3(5) . . . . ?
N2 N1 C2 C1 174.8(4) . . . . ?
N2 N1 C2 C3 -1.7(5) . . . . ?
N2 C4 C5 C6 -47.8(6) . . . . ?
N2 C4 C5 C10 132.6(5) . . . . ?
O2 S1 N7 Zn1 20.1(4) . . . . ?
O2 S1 C31 C32 -50.5(5) . . . . ?
O2 S1 C31 C36 133.0(4) . . . . ?
N3 B1 N5 N6 48.5(6) . . . . ?
N3 B1 N5 C22 -130.3(5) . . . . ?
N3 N4 C14 C13 -0.2(5) . . . . ?
N3 N4 C14 C15 176.6(4) . . . . ?
N3 C12 C13 C14 -1.5(6) . . . . ?
C3 C4 C5 C6 134.6(5) . . . . ?
C3 C4 C5 C10 -44.9(7) . . . . ?
N4 N3 C12 C11 -177.9(5) . . . . ?
N4 N3 C12 C13 1.4(6) . . . . ?
N4 C14 C15 C16 28.7(7) . . . . ?
N4 C14 C15 C20 -151.3(4) . . . . ?
C4 C5 C6 C7 -179.9(4) . . . . ?
C4 C5 C10 C9 -179.5(4) . . . . ?
N5 B1 N3 N4 -61.2(5) . . . . ?
N5 B1 N3 C12 130.7(5) . . . . ?
N5 N6 C24 C23 -1.1(5) . . . . ?
N5 N6 C24 C25 175.9(4) . . . . ?
N5 C22 C23 C24 0.1(6) . . . . ?
C5 C6 C7 C8 -0.6(7) . . . . ?
C6 C5 C10 C9 0.9(7) . . . . ?
C6 C7 C8 C9 0.9(7) . . . . ?
N6 N5 C22 C21 179.5(5) . . . . ?
N6 N5 C22 C23 -0.8(5) . . . . ?
N6 C24 C25 C26 -29.2(7) . . . . ?
N6 C24 C25 C30 152.8(5) . . . . ?
N7 S1 C31 C32 64.8(5) . . . . ?
N7 S1 C31 C36 -111.8(4) . . . . ?
C7 C8 C9 C10 -0.3(7) . . . . ?
C8 C9 C10 C5 -0.6(7) . . . . ?
C10 C5 C6 C7 -0.3(7) . . . . ?
C11 C12 C13 C14 177.8(5) . . . . ?
C12 N3 N4 Zn1 174.4(3) . . . . ?
C12 N3 N4 C14 -0.7(5) . . . . ?
C12 C13 C14 N4 1.1(5) . . . . ?
C12 C13 C14 C15 -175.7(4) . . . . ?
C13 C14 C15 C16 -155.0(5) . . . . ?
C13 C14 C15 C20 25.0(7) . . . . ?
C14 C15 C16 C17 179.8(4) . . . . ?
C14 C15 C20 C19 -179.0(4) . . . . ?
C15 C16 C17 C18 -1.2(8) . . . . ?
C16 C15 C20 C19 1.1(7) . . . . ?
C16 C17 C18 C19 1.9(8) . . . . ?
C17 C18 C19 C20 -1.1(8) . . . . ?
C18 C19 C20 C15 -0.4(8) . . . . ?
C20 C15 C16 C17 -0.3(7) . . . . ?
C21 C22 C23 C24 179.8(5) . . . . ?
C22 N5 N6 Zn1 -166.5(3) . . . . ?
C22 N5 N6 C24 1.2(5) . . . . ?
C22 C23 C24 N6 0.7(6) . . . . ?
C22 C23 C24 C25 -176.1(5) . . . . ?
C23 C24 C25 C26 147.2(5) . . . . ?
C23 C24 C25 C30 -30.8(8) . . . . ?
C24 C25 C26 C27 -177.1(5) . . . . ?
C24 C25 C30 C29 177.1(5) . . . . ?
C25 C26 C27 C28 0.2(8) . . . . ?
C26 C25 C30 C29 -1.0(7) . . . . ?
C26 C27 C28 C29 -1.3(8) . . . . ?
C27 C28 C29 C30 1.2(9) . . . . ?
C28 C29 C30 C25 -0.1(9) . . . . ?
C30 C25 C26 C27 0.9(7) . . . . ?
C31 S1 N7 Zn1 -95.7(3) . . . . ?
C31 C32 C33 C34 1.7(10) . . . . ?
C32 C31 C36 C35 0.2(8) . . . . ?
C32 C33 C34 C35 -1.9(10) . . . . ?
C32 C33 C34 C37 -179.9(6) . . . . ?
C33 C34 C35 C36 1.1(8) . . . . ?
C34 C35 C36 C31 -0.4(8) . . . . ?
C36 C31 C32 C33 -0.9(9) . . . . ?
C37 C34 C35 C36 179.2(6) . . . . ?
C38 C39 C40 C38 0.1(9) . . . 3_666 ?
C40 C38 C39 C40 -0.1(9) 3_666 . . . ?

_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_hs04a_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2036942'
loop_
_audit_author_name
_audit_author_address
'Mark Kalaj'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-10-13 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H33 B F3 N7 O2 S Zn'
_chemical_formula_sum            'C37 H33 B F3 N7 O2 S Zn'
_chemical_formula_weight         772.94
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   33.345(4)
_cell_length_b                   33.345(4)
_cell_length_c                   17.251(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16612(4)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1073 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.8944.
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    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7164
_exptl_crystal_size_max          0.2
_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  0.0729
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66804
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_min         1.221
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_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                5871
_reflns_number_total             7604
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    ?
_refine_diff_density_max         1.574
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         7604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0392
_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)+(0.0412P)²+58.4745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.67661(9) 0.89966(10) 0.69470(16) 0.0143(6) Uani 1 1 d . . . . .
H1 H 0.688216 0.927732 0.728311 0.017 Uiso 1 1 calc R U . . .
C1 C 0.63915(9) 0.89630(9) 0.86184(15) 0.0203(6) Uani 1 1 d . . . . .
H1A H 0.672338 0.908832 0.870780 0.030 Uiso 1 1 calc R U . . .
H1B H 0.622634 0.886906 0.911413 0.030 Uiso 1 1 calc R U . . .
H1C H 0.634190 0.920091 0.837760 0.030 Uiso 1 1 calc R U . . .
C2 C 0.62134(8) 0.85532(8) 0.80942(14) 0.0152(5) Uani 1 1 d . . . . .
C3 C 0.58522(9) 0.81090(9) 0.82103(14) 0.0184(5) Uani 1 1 d . . . . .
H3 H 0.565677 0.799664 0.865238 0.022 Uiso 1 1 calc R U . . .
C4 C 0.58304(8) 0.78571(8) 0.75505(14) 0.0152(5) Uani 1 1 d . . . . .
C5 C 0.54935(9) 0.73664(9) 0.73953(14) 0.0166(5) Uani 1 1 d . . . . .
C6 C 0.56230(9) 0.70611(9) 0.71000(15) 0.0191(5) Uani 1 1 d . . . . .
H6 H 0.593976 0.716645 0.699226 0.023 Uiso 1 1 calc R U . . .
C7 C 0.52913(10) 0.66007(9) 0.69606(16) 0.0235(6) Uani 1 1 d . . . . .
H7 H 0.538242 0.639517 0.674989 0.028 Uiso 1 1 calc R U . . .
C8 C 0.48325(10) 0.64419(10) 0.71261(16) 0.0262(6) Uani 1 1 d . . . . .
H8 H 0.460683 0.612841 0.702514 0.031 Uiso 1 1 calc R U . . .
C9 C 0.47004(11) 0.67419(10) 0.74415(19) 0.0339(7) Uani 1 1 d . . . . .
H9 H 0.438496 0.663137 0.756822 0.041 Uiso 1 1 calc R U . . .
C10 C 0.50270(10) 0.72007(10) 0.75715(17) 0.0271(6) Uani 1 1 d . . . . .
H10 H 0.493400 0.740490 0.778180 0.032 Uiso 1 1 calc R U . . .
C11 C 0.78341(9) 0.96902(9) 0.71371(16) 0.0209(6) Uani 1 1 d . . . . .
H11A H 0.774802 0.988707 0.684246 0.031 Uiso 1 1 calc R U . . .
H11B H 0.817225 0.983526 0.715235 0.031 Uiso 1 1 calc R U . . .
H11C H 0.771411 0.965191 0.766674 0.031 Uiso 1 1 calc R U . . .
C12 C 0.76336(8) 0.92285(8) 0.67565(14) 0.0145(5) Uani 1 1 d . . . . .
C13 C 0.78592(8) 0.90243(8) 0.64051(14) 0.0158(5) Uani 1 1 d . . . . .
H13 H 0.818431 0.915461 0.634917 0.019 Uiso 1 1 calc R U . . .
C14 C 0.75159(8) 0.85887(8) 0.61479(13) 0.0137(5) Uani 1 1 d . . . . .
C15 C 0.75799(8) 0.82287(8) 0.57757(13) 0.0144(5) Uani 1 1 d . . . . .
C16 C 0.72460(9) 0.77619(9) 0.58174(14) 0.0169(5) Uani 1 1 d . . . . .
H16 H 0.696191 0.767006 0.607753 0.020 Uiso 1 1 calc R U . . .
C17 C 0.73250(10) 0.74290(9) 0.54816(16) 0.0232(6) Uani 1 1 d . . . . .
H17 H 0.709264 0.711160 0.550690 0.028 Uiso 1 1 calc R U . . .
C18 C 0.77406(10) 0.75568(10) 0.51096(16) 0.0259(6) Uani 1 1 d . . . . .
H18 H 0.779489 0.732792 0.488554 0.031 Uiso 1 1 calc R U . . .
C19 C 0.80750(10) 0.80194(10) 0.50675(16) 0.0254(6) Uani 1 1 d . . . . .
H19 H 0.836101 0.810904 0.481567 0.030 Uiso 1 1 calc R U . . .
C20 C 0.79948(9) 0.83539(9) 0.53918(15) 0.0201(5) Uani 1 1 d . . . . .
H20 H 0.822476 0.867157 0.535214 0.024 Uiso 1 1 calc R U . . .
C21 C 0.66532(9) 0.98492(9) 0.64202(15) 0.0200(5) Uani 1 1 d . . . . .
H21A H 0.645645 0.976654 0.688197 0.030 Uiso 1 1 calc R U . . .
H21B H 0.661868 1.007791 0.611469 0.030 Uiso 1 1 calc R U . . .
H21C H 0.697734 0.998086 0.657808 0.030 Uiso 1 1 calc R U . . .
C22 C 0.65121(8) 0.94265(8) 0.59418(14) 0.0152(5) Uani 1 1 d . . . . .
C23 C 0.63266(8) 0.93193(9) 0.52073(14) 0.0168(5) Uani 1 1 d . . . . .
H23 H 0.626147 0.950862 0.487962 0.020 Uiso 1 1 calc R U . . .
C24 C 0.62531(8) 0.88793(9) 0.50382(14) 0.0151(5) Uani 1 1 d . . . . .
C25 C 0.60625(9) 0.85966(9) 0.43313(14) 0.0168(5) Uani 1 1 d . . . . .
C26 C 0.56494(9) 0.81771(9) 0.43626(16) 0.0219(6) Uani 1 1 d . . . . .
H26 H 0.548776 0.807235 0.483991 0.026 Uiso 1 1 calc R U . . .
C27 C 0.54727(10) 0.79112(10) 0.37001(16) 0.0273(6) Uani 1 1 d . . . . .
H27 H 0.519237 0.762247 0.372537 0.033 Uiso 1 1 calc R U . . .
C28 C 0.57029(11) 0.80647(10) 0.30041(17) 0.0314(7) Uani 1 1 d . . . . .
H28 H 0.558420 0.787900 0.255221 0.038 Uiso 1 1 calc R U . . .
C29 C 0.61068(11) 0.84891(11) 0.29631(16) 0.0296(7) Uani 1 1 d . . . . .
H29 H 0.625941 0.859876 0.247957 0.036 Uiso 1 1 calc R U . . .
C30 C 0.62887(10) 0.87540(10) 0.36236(15) 0.0234(6) Uani 1 1 d . . . . .
H30 H 0.656798 0.904343 0.359476 0.028 Uiso 1 1 calc R U . . .
C31 C 0.54457(9) 0.70022(9) 0.47498(15) 0.0192(5) Uani 1 1 d . . . . .
C32 C 0.52524(10) 0.67862(9) 0.40488(16) 0.0246(6) Uani 1 1 d . . . . .
H32 H 0.543651 0.674908 0.366687 0.030 Uiso 1 1 calc R U . . .
C33 C 0.47842(10) 0.66252(9) 0.39155(18) 0.0283(6) Uani 1 1 d . . . . .
H33 H 0.464844 0.647847 0.343759 0.034 Uiso 1 1 calc R U . . .
C34 C 0.45181(10) 0.66763(10) 0.44662(18) 0.0278(7) Uani 1 1 d . . . . .
C35 C 0.47126(10) 0.68946(10) 0.51695(17) 0.0277(6) Uani 1 1 d . . . . .
H35 H 0.452661 0.692816 0.555235 0.033 Uiso 1 1 calc R U . . .
C36 C 0.51774(10) 0.70611(10) 0.53027(16) 0.0243(6) Uani 1 1 d . . . . .
H36 H 0.531412 0.721649 0.577439 0.029 Uiso 1 1 calc R U . . .
C37 C 0.40223(11) 0.65131(11) 0.4304(2) 0.0365(8) Uani 1 1 d . . . . .
F1 F 0.37720(7) 0.64507(10) 0.49514(15) 0.0745(8) Uani 1 1 d . . . . .
F2 F 0.38097(7) 0.61061(8) 0.39551(19) 0.0853(10) Uani 1 1 d . . . . .
F3 F 0.39549(8) 0.68059(8) 0.38963(16) 0.0731(8) Uani 1 1 d . . . . .
N1 N 0.63986(7) 0.85666(7) 0.73899(11) 0.0137(4) Uani 1 1 d . . . . .
N2 N 0.61644(7) 0.81346(7) 0.70479(11) 0.0140(4) Uani 1 1 d . . . . .
N5 N 0.65479(7) 0.90626(7) 0.62022(11) 0.0135(4) Uani 1 1 d . . . . .
N6 N 0.63873(7) 0.87233(7) 0.56456(11) 0.0145(4) Uani 1 1 d . . . . .
N3 N 0.71744(7) 0.89266(7) 0.67068(11) 0.0136(4) Uani 1 1 d . . . . .
N4 N 0.70967(7) 0.85297(7) 0.63278(11) 0.0135(4) Uani 1 1 d . . . . .
N7 N 0.62616(8) 0.77590(8) 0.50790(14) 0.0203(5) Uani 1 1 d . . . . .
H7A H 0.6269(12) 0.7878(12) 0.466(2) 0.041(10) Uiso 1 1 d . . . . .
O1 O 0.60908(6) 0.70158(6) 0.56201(11) 0.0236(4) Uani 1 1 d . . . . .
O2 O 0.62251(6) 0.71434(6) 0.42132(11) 0.0246(4) Uani 1 1 d . . . . .
S1 S 0.60503(2) 0.72277(2) 0.49187(4) 0.01817(14) Uani 1 1 d . . . . .
Zn1 Zn 0.64178(2) 0.81482(2) 0.59701(2) 0.01276(8) 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
B1 H1 1.0000 . ?
B1 N1 1.544(3) . ?
B1 N5 1.545(3) . ?
B1 N3 1.548(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.492(3) . ?
C2 C3 1.379(4) . ?
C2 N1 1.353(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(3) . ?
C4 C5 1.474(3) . ?
C4 N2 1.348(3) . ?
C5 C6 1.387(4) . ?
C5 C10 1.399(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.490(3) . ?
C12 C13 1.382(3) . ?
C12 N3 1.350(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(3) . ?
C14 C15 1.468(3) . ?
C14 N4 1.347(3) . ?
C15 C16 1.391(3) . ?
C15 C20 1.396(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.492(3) . ?
C22 C23 1.376(4) . ?
C22 N5 1.354(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(4) . ?
C24 C25 1.477(3) . ?
C24 N6 1.342(3) . ?
C25 C26 1.389(4) . ?
C25 C30 1.393(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(4) . ?
C31 C36 1.387(4) . ?
C31 S1 1.788(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.368(4) . ?
C34 C35 1.397(4) . ?
C34 C37 1.486(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(4) . ?
C36 H36 0.9500 . ?
C37 F1 1.347(4) . ?
C37 F2 1.321(4) . ?
C37 F3 1.310(4) . ?
N1 N2 1.381(3) . ?
N2 Zn1 2.033(2) . ?
N5 N6 1.372(3) . ?
N6 Zn1 2.049(2) . ?
N3 N4 1.380(3) . ?
N4 Zn1 2.060(2) . ?
N7 H7A 0.82(4) . ?
N7 S1 1.569(2) . ?
N7 Zn1 1.909(2) . ?
O1 S1 1.4413(19) . ?
O2 S1 1.4367(19) . ?

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 B1 H1 109.8 . . ?
N1 B1 N5 109.4(2) . . ?
N1 B1 N3 110.0(2) . . ?
N5 B1 H1 109.8 . . ?
N5 B1 N3 108.11(19) . . ?
N3 B1 H1 109.8 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 129.0(2) . . ?
N1 C2 C1 123.2(2) . . ?
N1 C2 C3 107.7(2) . . ?
C2 C3 H3 126.8 . . ?
C2 C3 C4 106.4(2) . . ?
C4 C3 H3 126.8 . . ?
C3 C4 C5 126.7(2) . . ?
N2 C4 C3 109.6(2) . . ?
N2 C4 C5 123.7(2) . . ?
C6 C5 C4 122.5(2) . . ?
C6 C5 C10 118.9(2) . . ?
C10 C5 C4 118.6(2) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C13 C12 C11 129.0(2) . . ?
N3 C12 C11 123.7(2) . . ?
N3 C12 C13 107.4(2) . . ?
C12 C13 H13 126.7 . . ?
C12 C13 C14 106.7(2) . . ?
C14 C13 H13 126.7 . . ?
C13 C14 C15 127.6(2) . . ?
N4 C14 C13 109.2(2) . . ?
N4 C14 C15 123.1(2) . . ?
C16 C15 C14 122.0(2) . . ?
C16 C15 C20 118.6(2) . . ?
C20 C15 C14 119.4(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.7(2) . . ?
C19 C20 H20 119.6 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C23 C22 C21 130.0(2) . . ?
N5 C22 C21 122.4(2) . . ?
N5 C22 C23 107.6(2) . . ?
C22 C23 H23 126.7 . . ?
C22 C23 C24 106.6(2) . . ?
C24 C23 H23 126.7 . . ?
C23 C24 C25 129.7(2) . . ?
N6 C24 C23 109.1(2) . . ?
N6 C24 C25 121.2(2) . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 C30 119.4(2) . . ?
C30 C25 C24 120.3(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C32 C31 S1 119.5(2) . . ?
C36 C31 C32 120.4(3) . . ?
C36 C31 S1 120.0(2) . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 118.9(3) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 C37 119.7(3) . . ?
C35 C34 C37 119.8(3) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.3(3) . . ?
C36 C35 H35 120.3 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
F1 C37 C34 112.9(3) . . ?
F2 C37 C34 112.9(3) . . ?
F2 C37 F1 104.2(3) . . ?
F3 C37 C34 113.7(3) . . ?
F3 C37 F1 103.7(3) . . ?
F3 C37 F2 108.5(3) . . ?
C2 N1 B1 127.7(2) . . ?
C2 N1 N2 109.78(19) . . ?
N2 N1 B1 121.96(19) . . ?
C4 N2 N1 106.46(19) . . ?
C4 N2 Zn1 142.63(17) . . ?
N1 N2 Zn1 110.82(14) . . ?
C22 N5 B1 131.5(2) . . ?
C22 N5 N6 109.49(19) . . ?
N6 N5 B1 118.82(19) . . ?
C24 N6 N5 107.17(19) . . ?
C24 N6 Zn1 139.32(17) . . ?
N5 N6 Zn1 113.51(14) . . ?
C12 N3 B1 128.7(2) . . ?
C12 N3 N4 110.13(19) . . ?
N4 N3 B1 120.93(19) . . ?
C14 N4 N3 106.61(19) . . ?
C14 N4 Zn1 139.54(16) . . ?
N3 N4 Zn1 110.83(14) . . ?
S1 N7 H7A 106(2) . . ?
S1 N7 Zn1 136.49(15) . . ?
Zn1 N7 H7A 117(2) . . ?
N7 S1 C31 106.19(12) . . ?
O1 S1 C31 107.04(12) . . ?
O1 S1 N7 107.84(12) . . ?
O2 S1 C31 105.18(12) . . ?
O2 S1 N7 111.91(12) . . ?
O2 S1 O1 117.95(12) . . ?
N2 Zn1 N6 93.21(8) . . ?
N2 Zn1 N4 93.21(8) . . ?
N6 Zn1 N4 93.29(8) . . ?
N7 Zn1 N2 138.78(9) . . ?
N7 Zn1 N6 106.97(9) . . ?
N7 Zn1 N4 120.22(9) . . ?

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
B1 N1 N2 C4 -171.8(2) . . . . ?
B1 N1 N2 Zn1 5.6(3) . . . . ?
B1 N5 N6 C24 -174.9(2) . . . . ?
B1 N5 N6 Zn1 5.4(2) . . . . ?
B1 N3 N4 C14 175.4(2) . . . . ?
B1 N3 N4 Zn1 11.0(2) . . . . ?
C1 C2 C3 C4 -179.4(2) . . . . ?
C1 C2 N1 B1 -9.1(4) . . . . ?
C1 C2 N1 N2 179.3(2) . . . . ?
C2 C3 C4 C5 -178.7(2) . . . . ?
C2 C3 C4 N2 0.0(3) . . . . ?
C2 N1 N2 C4 0.5(3) . . . . ?
C2 N1 N2 Zn1 177.82(15) . . . . ?
C3 C2 N1 B1 171.2(2) . . . . ?
C3 C2 N1 N2 -0.5(3) . . . . ?
C3 C4 C5 C6 -135.1(3) . . . . ?
C3 C4 C5 C10 43.2(4) . . . . ?
C3 C4 N2 N1 -0.3(3) . . . . ?
C3 C4 N2 Zn1 -176.2(2) . . . . ?
C4 C5 C6 C7 -179.8(2) . . . . ?
C4 C5 C10 C9 -179.4(3) . . . . ?
C5 C4 N2 N1 178.4(2) . . . . ?
C5 C4 N2 Zn1 2.5(4) . . . . ?
C5 C6 C7 C8 -1.1(4) . . . . ?
C6 C5 C10 C9 -1.0(4) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 C10 1.5(5) . . . . ?
C8 C9 C10 C5 -0.7(5) . . . . ?
C10 C5 C6 C7 1.9(4) . . . . ?
C11 C12 C13 C14 179.2(2) . . . . ?
C11 C12 N3 B1 6.0(4) . . . . ?
C11 C12 N3 N4 -179.6(2) . . . . ?
C12 C13 C14 C15 -176.4(2) . . . . ?
C12 C13 C14 N4 0.5(3) . . . . ?
C12 N3 N4 C14 0.4(3) . . . . ?
C12 N3 N4 Zn1 -163.93(15) . . . . ?
C13 C12 N3 B1 -174.5(2) . . . . ?
C13 C12 N3 N4 -0.1(3) . . . . ?
C13 C14 C15 C16 154.1(3) . . . . ?
C13 C14 C15 C20 -23.4(4) . . . . ?
C13 C14 N4 N3 -0.6(3) . . . . ?
C13 C14 N4 Zn1 156.6(2) . . . . ?
C14 C15 C16 C17 -177.7(2) . . . . ?
C14 C15 C20 C19 176.8(2) . . . . ?
C15 C14 N4 N3 176.5(2) . . . . ?
C15 C14 N4 Zn1 -26.3(4) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C16 C15 C20 C19 -0.8(4) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C19 C20 C15 1.1(4) . . . . ?
C20 C15 C16 C17 -0.2(4) . . . . ?
C21 C22 C23 C24 -179.2(2) . . . . ?
C21 C22 N5 B1 -6.6(4) . . . . ?
C21 C22 N5 N6 179.2(2) . . . . ?
C22 C23 C24 C25 -179.8(2) . . . . ?
C22 C23 C24 N6 0.1(3) . . . . ?
C22 N5 N6 C24 0.2(3) . . . . ?
C22 N5 N6 Zn1 -179.58(15) . . . . ?
C23 C22 N5 B1 174.1(2) . . . . ?
C23 C22 N5 N6 -0.1(3) . . . . ?
C23 C24 C25 C26 -116.3(3) . . . . ?
C23 C24 C25 C30 62.0(4) . . . . ?
C23 C24 N6 N5 -0.2(3) . . . . ?
C23 C24 N6 Zn1 179.49(19) . . . . ?
C24 C25 C26 C27 -179.6(2) . . . . ?
C24 C25 C30 C29 -179.6(2) . . . . ?
C25 C24 N6 N5 179.8(2) . . . . ?
C25 C24 N6 Zn1 -0.5(4) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C26 C25 C30 C29 -1.3(4) . . . . ?
C26 C27 C28 C29 -1.2(5) . . . . ?
C27 C28 C29 C30 2.0(5) . . . . ?
C28 C29 C30 C25 -0.8(4) . . . . ?
C30 C25 C26 C27 2.1(4) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C31 C36 C35 1.7(4) . . . . ?
C32 C31 S1 N7 121.0(2) . . . . ?
C32 C31 S1 O1 -124.0(2) . . . . ?
C32 C31 S1 O2 2.3(2) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C32 C33 C34 C37 178.4(3) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C33 C34 C37 F1 160.6(3) . . . . ?
C33 C34 C37 F2 42.6(4) . . . . ?
C33 C34 C37 F3 -81.6(4) . . . . ?
C34 C35 C36 C31 -1.5(4) . . . . ?
C35 C34 C37 F1 -21.6(4) . . . . ?
C35 C34 C37 F2 -139.6(3) . . . . ?
C35 C34 C37 F3 96.2(4) . . . . ?
C36 C31 C32 C33 -0.8(4) . . . . ?
C36 C31 S1 N7 -56.2(2) . . . . ?
C36 C31 S1 O1 58.8(2) . . . . ?
C36 C31 S1 O2 -175.0(2) . . . . ?
C37 C34 C35 C36 -177.5(3) . . . . ?
N1 B1 N5 C22 123.7(3) . . . . ?
N1 B1 N5 N6 -62.6(3) . . . . ?
N1 B1 N3 C12 -135.7(2) . . . . ?
N1 B1 N3 N4 50.5(3) . . . . ?
N1 C2 C3 C4 0.3(3) . . . . ?
N2 C4 C5 C6 46.4(4) . . . . ?
N2 C4 C5 C10 -135.2(3) . . . . ?
N5 B1 N1 C2 -114.4(3) . . . . ?
N5 B1 N1 N2 56.3(3) . . . . ?
N5 B1 N3 C12 104.9(3) . . . . ?
N5 B1 N3 N4 -68.9(3) . . . . ?
N5 C22 C23 C24 0.0(3) . . . . ?
N6 C24 C25 C26 63.7(3) . . . . ?
N6 C24 C25 C30 -118.0(3) . . . . ?
N3 B1 N1 C2 127.0(2) . . . . ?
N3 B1 N1 N2 -62.3(3) . . . . ?
N3 B1 N5 C22 -116.6(3) . . . . ?
N3 B1 N5 N6 57.2(3) . . . . ?
N3 C12 C13 C14 -0.2(3) . . . . ?
N4 C14 C15 C16 -22.5(4) . . . . ?
N4 C14 C15 C20 160.0(2) . . . . ?
S1 C31 C32 C33 -178.0(2) . . . . ?
S1 C31 C36 C35 178.9(2) . . . . ?
Zn1 N7 S1 C31 97.1(2) . . . . ?
Zn1 N7 S1 O1 -17.3(2) . . . . ?
Zn1 N7 S1 O2 -148.62(18) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 93 15 ' '
2 0.000 0.000 0.500 410 82 ' '
3 0.333 0.667 0.167 406 82 ' '
4 0.333 0.667 0.667 93 15 ' '
5 0.667 0.333 0.833 408 82 ' '
6 0.667 0.333 0.333 93 15 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
