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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mkj1_a
_audit_block_doi                 10.5517/ccdc.csd.cc292q26
_database_code_depnum_ccdc_archive 'CCDC 2117767'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-08-27
_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 O4 Zn'
_chemical_formula_sum            'C39 H34 B N7 O4 Zn'
_chemical_formula_weight         740.91
_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'
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                   11.8862(8)
_cell_length_b                   12.1596(8)
_cell_length_c                   13.5975(9)
_cell_angle_alpha                115.6050(10)
_cell_angle_beta                 90.7810(10)
_cell_angle_gamma                98.5870(10)
_cell_volume                     1745.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5802
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1070 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.7784.
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    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_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  0.0391
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22366
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.438
_diffrn_reflns_theta_min         1.667
_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                6820
_reflns_number_total             7180
_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         0.347
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7180
_refine_ls_number_restraints     491
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.026
_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)+(0.0265P)²+0.9458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0735
_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. Rigid bond restraints
 C00O, O00B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C00O \\sim O00B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C00O) \\sim Ueq, Uanis(O00B) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 B019(H019)
5.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00I(H00I), C00L(H00L), C00M(H00M), C00P(H00P), C00Q(H00Q),
 C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C00Z(H00Z),
 C011(H011), C012(H012), C015(H015), C016(H016), C017(H017), C018(H018),
 C01D(H01J), C01F(H01N), C01G(H01O)
5.c Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C013(H01D,H01E,H01F), C01B(H01G,H01H,H01I), C01E(H01K,
 H01L,H01M)
;
_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
Zn1 Zn 0.72577(2) 0.37025(2) 0.68189(2) 0.01210(6) Uani 1 1 d . . . . .
O1 O 0.50403(12) 0.06900(13) 0.73964(14) 0.0439(4) Uani 1 1 d . . . . .
O2 O 0.60898(9) 0.18856(11) 0.67581(10) 0.0245(2) Uani 1 1 d . . . . .
O3 O 0.86532(13) 0.49003(12) 0.99882(10) 0.0383(3) Uani 1 1 d . . . . .
O4 O 0.91766(11) 0.56426(11) 0.87662(10) 0.0324(3) Uani 1 1 d . U . . .
N1 N 0.78988(10) 0.51986(11) 0.64547(9) 0.0146(2) Uani 1 1 d . . . . .
N2 N 0.81377(10) 0.48109(11) 0.53841(10) 0.0154(2) Uani 1 1 d . . . . .
N3 N 0.59378(10) 0.34208(11) 0.56965(9) 0.0146(2) Uani 1 1 d . . . . .
N4 N 0.62986(10) 0.33136(11) 0.47090(10) 0.0160(2) Uani 1 1 d . . . . .
N5 N 0.82136(10) 0.25774(11) 0.57444(9) 0.0133(2) Uani 1 1 d . . . . .
N6 N 0.81499(10) 0.25239(11) 0.47193(9) 0.0141(2) Uani 1 1 d . . . . .
N7 N 0.76110(11) 0.40548(12) 0.83412(10) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.6277(2) 0.1853(2) 0.94203(19) 0.0485(6) Uani 1 1 d . . . . .
H01O H 0.572642 0.113368 0.926323 0.058 Uiso 1 1 calc R U . . .
C2 C 0.6925(2) 0.2428(3) 1.04166(19) 0.0586(7) Uani 1 1 d . . . . .
H01N H 0.680359 0.209504 1.093029 0.070 Uiso 1 1 calc R U . . .
C3 C 0.7745(2) 0.3472(2) 1.06910(16) 0.0534(6) Uani 1 1 d . . . . .
H01J H 0.820030 0.384905 1.137034 0.064 Uiso 1 1 calc R U . . .
C4 C 0.78702(18) 0.39408(19) 0.99312(14) 0.0367(4) Uani 1 1 d . . . . .
C5 C 0.85254(15) 0.49386(15) 0.89740(12) 0.0263(4) Uani 1 1 d . U . . .
C6 C 0.72250(15) 0.33872(16) 0.89115(13) 0.0267(4) Uani 1 1 d . . . . .
C7 C 0.64202(15) 0.23172(18) 0.86297(16) 0.0321(4) Uani 1 1 d . . . . .
C8 C 0.58509(14) 0.16397(16) 0.75191(16) 0.0293(4) Uani 1 1 d . . . . .
C9 C 0.44800(17) -0.00134(19) 0.6313(2) 0.0520(6) Uani 1 1 d . . . . .
H01G H 0.504116 -0.037882 0.580103 0.078 Uiso 1 1 calc R U . . .
H01H H 0.412536 0.053195 0.609144 0.078 Uiso 1 1 calc R U . . .
H01I H 0.389078 -0.067364 0.630575 0.078 Uiso 1 1 calc R U . . .
C10 C 0.69400(13) 0.67858(14) 0.84139(13) 0.0196(3) Uani 1 1 d . . . . .
H00Q H 0.643299 0.607424 0.790916 0.023 Uiso 1 1 calc R U . . .
C11 C 0.66274(14) 0.74477(15) 0.94584(14) 0.0252(3) Uani 1 1 d . . . . .
H00X H 0.591711 0.718673 0.967060 0.030 Uiso 1 1 calc R U . . .
C12 C 0.73615(15) 0.84952(15) 1.01919(13) 0.0274(3) Uani 1 1 d . . . . .
H00U H 0.715589 0.895490 1.091073 0.033 Uiso 1 1 calc R U . . .
C13 C 0.83937(14) 0.88695(14) 0.98748(13) 0.0240(3) Uani 1 1 d . . . . .
H012 H 0.889098 0.959216 1.037637 0.029 Uiso 1 1 calc R U . . .
C14 C 0.87078(13) 0.82005(13) 0.88338(12) 0.0190(3) Uani 1 1 d . . . . .
H00P H 0.942019 0.846278 0.862586 0.023 Uiso 1 1 calc R U . . .
C15 C 0.79813(12) 0.71422(13) 0.80891(12) 0.0154(3) Uani 1 1 d . . . . .
C16 C 0.82554(11) 0.64227(13) 0.69593(12) 0.0149(3) Uani 1 1 d . . . . .
C17 C 0.87585(12) 0.68236(13) 0.62168(12) 0.0166(3) Uani 1 1 d . . . . .
H00D H 0.909680 0.764445 0.636518 0.020 Uiso 1 1 calc R U . . .
C18 C 0.86623(12) 0.57842(14) 0.52279(12) 0.0165(3) Uani 1 1 d . . . . .
C19 C 0.90310(13) 0.56578(15) 0.41432(12) 0.0207(3) Uani 1 1 d . . . . .
H01A H 0.951161 0.501738 0.386302 0.031 Uiso 1 1 calc R U . . .
H01B H 0.946658 0.644897 0.422822 0.031 Uiso 1 1 calc R U . . .
H01C H 0.835645 0.542429 0.362708 0.031 Uiso 1 1 calc R U . . .
C20 C 0.45125(13) 0.39056(15) 0.75906(13) 0.0220(3) Uani 1 1 d . . . . .
H00L H 0.526043 0.438100 0.778934 0.026 Uiso 1 1 calc R U . . .
C21 C 0.38421(14) 0.38490(17) 0.84000(15) 0.0289(4) Uani 1 1 d . . . . .
H018 H 0.413394 0.428393 0.914672 0.035 Uiso 1 1 calc R U . . .
C22 C 0.27456(15) 0.31591(16) 0.81237(16) 0.0314(4) Uani 1 1 d . . . . .
H011 H 0.228879 0.311108 0.867636 0.038 Uiso 1 1 calc R U . . .
C23 C 0.23284(14) 0.25444(16) 0.70359(17) 0.0361(4) Uani 1 1 d . . . . .
H017 H 0.157839 0.207396 0.684048 0.043 Uiso 1 1 calc R U . . .
C24 C 0.29928(13) 0.26070(16) 0.62266(15) 0.0299(4) Uani 1 1 d . . . . .
H015 H 0.268858 0.219023 0.548297 0.036 Uiso 1 1 calc R U . . .
C25 C 0.41038(12) 0.32751(13) 0.64906(13) 0.0187(3) Uani 1 1 d . . . . .
C26 C 0.47946(12) 0.32662(14) 0.55992(12) 0.0184(3) Uani 1 1 d . . . . .
C27 C 0.44153(14) 0.30553(17) 0.45440(14) 0.0281(4) Uani 1 1 d . . . . .
H00T H 0.364689 0.291882 0.425776 0.034 Uiso 1 1 calc R U . . .
C28 C 0.53821(14) 0.30859(16) 0.40057(13) 0.0252(3) Uani 1 1 d . . . . .
C29 C 0.54956(17) 0.2877(2) 0.28490(15) 0.0423(5) Uani 1 1 d . . . . .
H01K H 0.584533 0.365311 0.283694 0.063 Uiso 1 1 calc R U . . .
H01L H 0.473813 0.259165 0.244586 0.063 Uiso 1 1 calc R U . . .
H01M H 0.597787 0.224860 0.250475 0.063 Uiso 1 1 calc R U . . .
C30 C 0.94805(12) 0.23111(13) 0.76033(12) 0.0178(3) Uani 1 1 d . . . . .
H00I H 0.985605 0.305883 0.760535 0.021 Uiso 1 1 calc R U . . .
C31 C 0.95821(13) 0.21250(14) 0.85388(13) 0.0206(3) Uani 1 1 d . . . . .
H00M H 1.003355 0.273878 0.917461 0.025 Uiso 1 1 calc R U . . .
C32 C 0.90202(13) 0.10375(15) 0.85387(13) 0.0226(3) Uani 1 1 d . . . . .
H00Z H 0.908040 0.091288 0.917933 0.027 Uiso 1 1 calc R U . . .
C33 C 0.83728(14) 0.01344(14) 0.76084(13) 0.0230(3) Uani 1 1 d . . . . .
H016 H 0.798925 -0.060749 0.761180 0.028 Uiso 1 1 calc R U . . .
C34 C 0.82848(13) 0.03140(14) 0.66726(13) 0.0200(3) Uani 1 1 d . . . . .
H00S H 0.784912 -0.031204 0.603246 0.024 Uiso 1 1 calc R U . . .
C35 C 0.88318(12) 0.14080(13) 0.66641(12) 0.0159(3) Uani 1 1 d . . . . .
C36 C 0.86722(11) 0.16130(13) 0.56786(12) 0.0151(3) Uani 1 1 d . . . . .
C37 C 0.89088(12) 0.09237(13) 0.45984(12) 0.0183(3) Uani 1 1 d . . . . .
H00W H 0.923892 0.019390 0.432327 0.022 Uiso 1 1 calc R U . . .
C38 C 0.85645(12) 0.15213(13) 0.40141(12) 0.0167(3) Uani 1 1 d . . . . .
C39 C 0.85792(13) 0.11823(15) 0.28185(12) 0.0229(3) Uani 1 1 d . . . . .
H01D H 0.779349 0.093817 0.247892 0.034 Uiso 1 1 calc R U . . .
H01E H 0.899394 0.049028 0.247266 0.034 Uiso 1 1 calc R U . . .
H01F H 0.895968 0.189620 0.272041 0.034 Uiso 1 1 calc R U . . .
B1 B 0.75913(14) 0.34953(15) 0.45339(13) 0.0159(3) Uani 1 1 d . . . . .
H019 H 0.769079 0.340770 0.377580 0.019 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 O2 2.3953(11) . ?
Zn1 N1 2.1238(12) . ?
Zn1 N3 2.0568(11) . ?
Zn1 N5 2.0197(12) . ?
Zn1 N7 1.9494(12) . ?
O1 C8 1.337(2) . ?
O1 C9 1.435(3) . ?
O2 C8 1.221(2) . ?
O3 C4 1.352(3) . ?
O3 C5 1.4066(19) . ?
O4 C5 1.195(2) . ?
N1 N2 1.3713(16) . ?
N1 C16 1.3368(18) . ?
N2 C18 1.3547(18) . ?
N2 B1 1.545(2) . ?
N3 C26 1.3403(18) . ?
N4 N3 1.3730(16) . ?
N4 C28 1.3531(19) . ?
N4 B1 1.5558(19) . ?
N5 N6 1.3675(16) . ?
N5 C36 1.3348(18) . ?
N6 C38 1.3529(18) . ?
N6 B1 1.5449(19) . ?
N7 C5 1.380(2) . ?
N7 C6 1.383(2) . ?
C1 H01O 0.9500 . ?
C2 C1 1.382(4) . ?
C2 H01N 0.9500 . ?
C3 C2 1.383(4) . ?
C3 H01J 0.9500 . ?
C4 C3 1.379(3) . ?
C6 C4 1.405(3) . ?
C6 C7 1.394(3) . ?
C7 C1 1.416(2) . ?
C7 C8 1.465(3) . ?
C9 H01G 0.9800 . ?
C9 H01H 0.9800 . ?
C9 H01I 0.9800 . ?
C10 H00Q 0.9500 . ?
C10 C11 1.385(2) . ?
C11 H00X 0.9500 . ?
C12 C11 1.387(2) . ?
C12 H00U 0.9500 . ?
C12 C13 1.384(2) . ?
C13 H012 0.9500 . ?
C14 C13 1.384(2) . ?
C14 H00P 0.9500 . ?
C15 C10 1.391(2) . ?
C15 C14 1.395(2) . ?
C15 C16 1.473(2) . ?
C17 C16 1.403(2) . ?
C17 H00D 0.9500 . ?
C17 C18 1.379(2) . ?
C18 C19 1.494(2) . ?
C19 H01A 0.9800 . ?
C19 H01B 0.9800 . ?
C19 H01C 0.9800 . ?
C20 H00L 0.9500 . ?
C20 C21 1.387(2) . ?
C21 H018 0.9500 . ?
C22 C21 1.390(2) . ?
C22 H011 0.9500 . ?
C22 C23 1.381(3) . ?
C23 H017 0.9500 . ?
C24 C23 1.385(3) . ?
C24 H015 0.9500 . ?
C25 C20 1.392(2) . ?
C25 C24 1.395(2) . ?
C26 C25 1.470(2) . ?
C26 C27 1.399(2) . ?
C27 H00T 0.9500 . ?
C27 C28 1.375(2) . ?
C28 C29 1.492(2) . ?
C29 H01K 0.9800 . ?
C29 H01L 0.9800 . ?
C29 H01M 0.9800 . ?
C30 H00I 0.9500 . ?
C30 C31 1.392(2) . ?
C30 C35 1.393(2) . ?
C31 H00M 0.9500 . ?
C31 C32 1.390(2) . ?
C32 H00Z 0.9500 . ?
C32 C33 1.385(2) . ?
C33 H016 0.9500 . ?
C34 C33 1.386(2) . ?
C34 H00S 0.9500 . ?
C35 C34 1.396(2) . ?
C35 C36 1.480(2) . ?
C36 C37 1.399(2) . ?
C37 H00W 0.9500 . ?
C38 C37 1.380(2) . ?
C38 C39 1.496(2) . ?
C39 H01D 0.9800 . ?
C39 H01E 0.9800 . ?
C39 H01F 0.9800 . ?
B1 H019 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
N1 Zn1 O2 161.48(4) . . ?
N3 Zn1 O2 78.62(4) . . ?
N3 Zn1 N1 82.98(5) . . ?
N5 Zn1 O2 87.79(4) . . ?
N5 Zn1 N1 92.32(5) . . ?
N5 Zn1 N3 96.53(5) . . ?
N7 Zn1 O2 83.14(5) . . ?
N7 Zn1 N1 113.38(5) . . ?
N7 Zn1 N3 142.96(5) . . ?
N7 Zn1 N5 114.77(5) . . ?
C8 O1 C9 115.29(16) . . ?
C8 O2 Zn1 128.24(12) . . ?
C4 O3 C5 106.41(14) . . ?
N2 N1 Zn1 112.55(8) . . ?
C16 N1 Zn1 140.21(10) . . ?
C16 N1 N2 106.85(11) . . ?
N1 N2 B1 118.91(11) . . ?
C18 N2 N1 110.04(12) . . ?
C18 N2 B1 129.68(12) . . ?
N4 N3 Zn1 113.10(8) . . ?
C26 N3 Zn1 139.94(10) . . ?
C26 N3 N4 106.92(11) . . ?
N3 N4 B1 121.31(11) . . ?
C28 N4 N3 109.52(12) . . ?
C28 N4 B1 129.13(13) . . ?
N6 N5 Zn1 115.52(8) . . ?
C36 N5 Zn1 134.31(10) . . ?
C36 N5 N6 107.44(11) . . ?
N5 N6 B1 118.97(11) . . ?
C38 N6 N5 109.47(11) . . ?
C38 N6 B1 131.44(12) . . ?
C5 N7 Zn1 121.49(11) . . ?
C5 N7 C6 107.15(13) . . ?
C6 N7 Zn1 130.08(12) . . ?
C2 C1 H01O 119.5 . . ?
C2 C1 C7 121.1(2) . . ?
C7 C1 H01O 119.5 . . ?
C1 C2 H01N 118.9 . . ?
C1 C2 C3 122.20(19) . . ?
C3 C2 H01N 118.9 . . ?
C2 C3 H01J 121.6 . . ?
C4 C3 C2 116.8(2) . . ?
C4 C3 H01J 121.6 . . ?
O3 C4 C3 127.4(2) . . ?
O3 C4 C6 109.66(15) . . ?
C3 C4 C6 122.8(2) . . ?
O4 C5 O3 120.59(15) . . ?
O4 C5 N7 130.13(15) . . ?
N7 C5 O3 109.24(15) . . ?
N7 C6 C4 107.29(17) . . ?
N7 C6 C7 132.49(16) . . ?
C7 C6 C4 120.11(16) . . ?
C1 C7 C8 122.0(2) . . ?
C6 C7 C1 117.0(2) . . ?
C6 C7 C8 120.61(15) . . ?
O1 C8 C7 113.65(16) . . ?
O2 C8 O1 121.89(19) . . ?
O2 C8 C7 124.45(16) . . ?
O1 C9 H01G 109.5 . . ?
O1 C9 H01H 109.5 . . ?
O1 C9 H01I 109.5 . . ?
H01G C9 H01H 109.5 . . ?
H01G C9 H01I 109.5 . . ?
H01H C9 H01I 109.5 . . ?
C11 C10 H00Q 119.3 . . ?
C11 C10 C15 121.32(14) . . ?
C15 C10 H00Q 119.3 . . ?
C10 C11 H00X 120.3 . . ?
C10 C11 C12 119.38(15) . . ?
C12 C11 H00X 120.3 . . ?
C11 C12 H00U 120.1 . . ?
C13 C12 C11 119.90(15) . . ?
C13 C12 H00U 120.1 . . ?
C12 C13 H012 119.7 . . ?
C14 C13 C12 120.59(15) . . ?
C14 C13 H012 119.7 . . ?
C13 C14 H00P 119.9 . . ?
C13 C14 C15 120.17(14) . . ?
C15 C14 H00P 119.9 . . ?
C10 C15 C14 118.63(14) . . ?
C10 C15 C16 118.96(13) . . ?
C14 C15 C16 122.36(13) . . ?
N1 C16 C15 119.91(12) . . ?
N1 C16 C17 109.55(13) . . ?
C17 C16 C15 130.15(13) . . ?
C16 C17 H00D 127.0 . . ?
C18 C17 C16 106.06(12) . . ?
C18 C17 H00D 127.0 . . ?
N2 C18 C17 107.47(12) . . ?
N2 C18 C19 122.77(13) . . ?
C17 C18 C19 129.77(13) . . ?
C18 C19 H01A 109.5 . . ?
C18 C19 H01B 109.5 . . ?
C18 C19 H01C 109.5 . . ?
H01A C19 H01B 109.5 . . ?
H01A C19 H01C 109.5 . . ?
H01B C19 H01C 109.5 . . ?
C21 C20 H00L 119.6 . . ?
C21 C20 C25 120.88(15) . . ?
C25 C20 H00L 119.6 . . ?
C20 C21 H018 119.8 . . ?
C20 C21 C22 120.31(17) . . ?
C22 C21 H018 119.8 . . ?
C21 C22 H011 120.4 . . ?
C23 C22 C21 119.16(16) . . ?
C23 C22 H011 120.4 . . ?
C22 C23 H017 119.7 . . ?
C22 C23 C24 120.64(16) . . ?
C24 C23 H017 119.7 . . ?
C23 C24 H015 119.6 . . ?
C23 C24 C25 120.79(17) . . ?
C25 C24 H015 119.6 . . ?
C20 C25 C24 118.19(15) . . ?
C20 C25 C26 123.02(13) . . ?
C24 C25 C26 118.78(14) . . ?
N3 C26 C25 122.28(13) . . ?
N3 C26 C27 109.54(13) . . ?
C27 C26 C25 128.13(14) . . ?
C26 C27 H00T 127.0 . . ?
C28 C27 C26 105.96(13) . . ?
C28 C27 H00T 127.0 . . ?
N4 C28 C27 108.05(14) . . ?
N4 C28 C29 122.23(15) . . ?
C27 C28 C29 129.69(15) . . ?
C28 C29 H01K 109.5 . . ?
C28 C29 H01L 109.5 . . ?
C28 C29 H01M 109.5 . . ?
H01K C29 H01L 109.5 . . ?
H01K C29 H01M 109.5 . . ?
H01L C29 H01M 109.5 . . ?
C31 C30 H00I 119.8 . . ?
C31 C30 C35 120.41(14) . . ?
C35 C30 H00I 119.8 . . ?
C30 C31 H00M 120.1 . . ?
C32 C31 C30 119.71(14) . . ?
C32 C31 H00M 120.1 . . ?
C31 C32 H00Z 119.9 . . ?
C33 C32 C31 120.27(14) . . ?
C33 C32 H00Z 119.9 . . ?
C32 C33 H016 120.0 . . ?
C32 C33 C34 119.95(14) . . ?
C34 C33 H016 120.0 . . ?
C33 C34 H00S 119.8 . . ?
C33 C34 C35 120.46(14) . . ?
C35 C34 H00S 119.8 . . ?
C30 C35 C34 119.18(13) . . ?
C30 C35 C36 121.14(13) . . ?
C34 C35 C36 119.62(13) . . ?
N5 C36 C35 120.05(12) . . ?
N5 C36 C37 109.38(12) . . ?
C37 C36 C35 130.56(13) . . ?
C36 C37 H00W 127.0 . . ?
C38 C37 C36 105.91(13) . . ?
C38 C37 H00W 127.0 . . ?
N6 C38 C37 107.80(12) . . ?
N6 C38 C39 122.51(13) . . ?
C37 C38 C39 129.67(14) . . ?
C38 C39 H01D 109.5 . . ?
C38 C39 H01E 109.5 . . ?
C38 C39 H01F 109.5 . . ?
H01D C39 H01E 109.5 . . ?
H01D C39 H01F 109.5 . . ?
H01E C39 H01F 109.5 . . ?
N2 B1 N4 107.42(12) . . ?
N2 B1 H019 110.1 . . ?
N4 B1 H019 110.1 . . ?
N6 B1 N2 109.78(11) . . ?
N6 B1 N4 109.42(11) . . ?
N6 B1 H019 110.1 . . ?

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
Zn1 O2 C8 O1 168.69(11) . . . . ?
Zn1 O2 C8 C7 -12.6(2) . . . . ?
Zn1 N1 N2 C18 -173.08(9) . . . . ?
Zn1 N1 N2 B1 19.01(14) . . . . ?
Zn1 N1 C16 C15 -16.2(2) . . . . ?
Zn1 N1 C16 C17 170.14(11) . . . . ?
Zn1 N3 C26 C25 0.3(2) . . . . ?
Zn1 N3 C26 C27 -177.28(12) . . . . ?
Zn1 N5 N6 C38 -163.73(9) . . . . ?
Zn1 N5 N6 B1 12.85(15) . . . . ?
Zn1 N5 C36 C35 -19.2(2) . . . . ?
Zn1 N5 C36 C37 159.65(10) . . . . ?
Zn1 N7 C5 O3 -173.47(9) . . . . ?
Zn1 N7 C5 O4 4.5(2) . . . . ?
Zn1 N7 C6 C4 171.05(11) . . . . ?
Zn1 N7 C6 C7 -5.1(3) . . . . ?
O3 C4 C3 C2 -175.79(18) . . . . ?
N1 N2 C18 C17 -0.34(15) . . . . ?
N1 N2 C18 C19 180.00(12) . . . . ?
N1 N2 B1 N4 47.30(16) . . . . ?
N1 N2 B1 N6 -71.59(15) . . . . ?
N2 N1 C16 C15 171.91(11) . . . . ?
N2 N1 C16 C17 -1.72(15) . . . . ?
N3 N4 C28 C27 0.51(18) . . . . ?
N3 N4 C28 C29 -177.71(16) . . . . ?
N3 N4 B1 N2 -58.50(16) . . . . ?
N3 N4 B1 N6 60.62(16) . . . . ?
N3 C26 C25 C20 26.7(2) . . . . ?
N3 C26 C25 C24 -152.30(15) . . . . ?
N3 C26 C27 C28 0.16(19) . . . . ?
N4 N3 C26 C25 177.69(13) . . . . ?
N4 N3 C26 C27 0.14(17) . . . . ?
N5 N6 C38 C37 -0.43(15) . . . . ?
N5 N6 C38 C39 178.10(12) . . . . ?
N5 N6 B1 N2 51.75(16) . . . . ?
N5 N6 B1 N4 -65.90(15) . . . . ?
N5 C36 C37 C38 -0.22(16) . . . . ?
N6 N5 C36 C35 -178.89(12) . . . . ?
N6 N5 C36 C37 -0.03(15) . . . . ?
N6 C38 C37 C36 0.39(16) . . . . ?
N7 C6 C4 O3 -1.57(18) . . . . ?
N7 C6 C4 C3 -176.88(17) . . . . ?
N7 C6 C7 C1 177.14(16) . . . . ?
N7 C6 C7 C8 3.8(3) . . . . ?
C1 C7 C8 O1 11.8(2) . . . . ?
C1 C7 C8 O2 -166.96(16) . . . . ?
C3 C2 C1 C7 -0.4(3) . . . . ?
C4 O3 C5 O4 -173.97(15) . . . . ?
C4 O3 C5 N7 4.21(17) . . . . ?
C4 C3 C2 C1 1.7(3) . . . . ?
C4 C6 C7 C1 1.4(2) . . . . ?
C4 C6 C7 C8 -171.90(15) . . . . ?
C5 O3 C4 C3 173.45(18) . . . . ?
C5 O3 C4 C6 -1.58(18) . . . . ?
C5 N7 C6 C4 4.12(17) . . . . ?
C5 N7 C6 C7 -171.98(17) . . . . ?
C6 N7 C5 O3 -5.19(16) . . . . ?
C6 N7 C5 O4 172.77(17) . . . . ?
C6 C4 C3 C2 -1.4(3) . . . . ?
C6 C7 C1 C2 -1.2(3) . . . . ?
C6 C7 C8 O1 -175.15(14) . . . . ?
C6 C7 C8 O2 6.0(2) . . . . ?
C7 C6 C4 O3 175.11(14) . . . . ?
C7 C6 C4 C3 -0.2(3) . . . . ?
C8 C7 C1 C2 172.08(18) . . . . ?
C9 O1 C8 O2 0.2(2) . . . . ?
C9 O1 C8 C7 -178.69(15) . . . . ?
C10 C15 C14 C13 0.5(2) . . . . ?
C10 C15 C16 N1 -34.68(19) . . . . ?
C10 C15 C16 C17 137.46(15) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C13 C12 C11 C10 0.1(2) . . . . ?
C14 C15 C10 C11 -1.0(2) . . . . ?
C14 C15 C16 N1 148.06(13) . . . . ?
C14 C15 C16 C17 -39.8(2) . . . . ?
C15 C10 C11 C12 0.7(2) . . . . ?
C15 C14 C13 C12 0.4(2) . . . . ?
C16 N1 N2 C18 1.29(15) . . . . ?
C16 N1 N2 B1 -166.62(12) . . . . ?
C16 C15 C10 C11 -178.40(14) . . . . ?
C16 C15 C14 C13 177.75(13) . . . . ?
C16 C17 C18 N2 -0.69(15) . . . . ?
C16 C17 C18 C19 178.93(14) . . . . ?
C18 N2 B1 N4 -117.88(15) . . . . ?
C18 N2 B1 N6 123.22(15) . . . . ?
C18 C17 C16 N1 1.52(16) . . . . ?
C18 C17 C16 C15 -171.25(13) . . . . ?
C20 C25 C24 C23 -1.9(2) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C23 C22 C21 C20 -0.8(3) . . . . ?
C24 C25 C20 C21 1.4(2) . . . . ?
C25 C20 C21 C22 -0.1(3) . . . . ?
C25 C24 C23 C22 1.1(3) . . . . ?
C25 C26 C27 C28 -177.20(15) . . . . ?
C26 C25 C20 C21 -177.61(15) . . . . ?
C26 C25 C24 C23 177.16(15) . . . . ?
C26 C27 C28 N4 -0.41(19) . . . . ?
C26 C27 C28 C29 177.64(19) . . . . ?
C27 C26 C25 C20 -156.25(17) . . . . ?
C27 C26 C25 C24 24.8(2) . . . . ?
C28 N4 N3 Zn1 177.79(10) . . . . ?
C28 N4 N3 C26 -0.41(16) . . . . ?
C28 N4 B1 N2 118.93(16) . . . . ?
C28 N4 B1 N6 -121.95(16) . . . . ?
C30 C31 C32 C33 0.8(2) . . . . ?
C30 C35 C34 C33 0.9(2) . . . . ?
C30 C35 C36 N5 -57.67(19) . . . . ?
C30 C35 C36 C37 123.74(17) . . . . ?
C31 C30 C35 C34 0.0(2) . . . . ?
C31 C30 C35 C36 177.24(13) . . . . ?
C31 C32 C33 C34 0.1(2) . . . . ?
C34 C35 C36 N5 119.56(15) . . . . ?
C34 C35 C36 C37 -59.0(2) . . . . ?
C35 C30 C31 C32 -0.8(2) . . . . ?
C35 C34 C33 C32 -0.9(2) . . . . ?
C35 C36 C37 C38 178.48(14) . . . . ?
C36 N5 N6 C38 0.29(15) . . . . ?
C36 N5 N6 B1 176.87(11) . . . . ?
C36 C35 C34 C33 -176.42(13) . . . . ?
C38 N6 B1 N2 -132.55(14) . . . . ?
C38 N6 B1 N4 109.80(16) . . . . ?
C39 C38 C37 C36 -177.99(14) . . . . ?
B1 N2 C18 C17 165.88(13) . . . . ?
B1 N2 C18 C19 -13.8(2) . . . . ?
B1 N4 N3 Zn1 -4.32(15) . . . . ?
B1 N4 N3 C26 177.48(12) . . . . ?
B1 N4 C28 C27 -177.16(14) . . . . ?
B1 N4 C28 C29 4.6(3) . . . . ?
B1 N6 C38 C37 -176.44(13) . . . . ?
B1 N6 C38 C39 2.1(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_mkj2_a
_audit_block_doi                 10.5517/ccdc.csd.cc292q37
_database_code_depnum_ccdc_archive 'CCDC 2117768'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-08-13
_audit_creation_method           
;
Olex2 1.3
(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 H35 B N8 O2 Zn'
_chemical_formula_sum            'C39 H35 B N8 O2 Zn'
_chemical_formula_weight         723.93
_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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.7615(5)
_cell_length_b                   17.8877(6)
_cell_length_c                   21.4370(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6810.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1361 before and 0.0686 after correction.
The Ratio of minimum to maximum transmission is 0.8646.
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    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_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  0.0536
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29933
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         1.874
_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                6119
_reflns_number_total             6969
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.045
_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)+(0.0301P)²+4.9171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0848
_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:
 B01D(H01O)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S),
 C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C019(H019),
 C01A(H01J), C01B(H01K), C01E(H01P), C01F(H01Q)
2.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C017(H01D,H01E,H01F), C018(H01G,H01H,H01I), C01C(H01L,
 H01M,H01N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67944(2) 0.60034(2) 0.42049(2) 0.01050(7) Uani 1 1 d . . . . .
O1 O 0.73794(6) 0.67481(7) 0.34620(5) 0.0156(2) Uani 1 1 d . . . . .
O2 O 0.76215(8) 0.71939(7) 0.25079(6) 0.0223(3) Uani 1 1 d . . . . .
N1 N 0.60387(8) 0.43752(8) 0.29461(7) 0.0163(3) Uani 1 1 d . . . . .
N2 N 0.65267(8) 0.53603(7) 0.34946(6) 0.0118(3) Uani 1 1 d . . . . .
N3 N 0.64212(7) 0.55420(8) 0.50722(6) 0.0127(3) Uani 1 1 d . . . . .
N4 N 0.64015(8) 0.60810(8) 0.55321(6) 0.0127(3) Uani 1 1 d . . . . .
N5 N 0.61878(7) 0.69588(8) 0.43972(6) 0.0121(3) Uani 1 1 d . . . . .
N6 N 0.64338(7) 0.72979(8) 0.49328(6) 0.0128(3) Uani 1 1 d . . . . .
N7 N 0.77637(7) 0.62060(8) 0.47148(6) 0.0123(3) Uani 1 1 d . . . . .
N8 N 0.76403(8) 0.66364(8) 0.52366(6) 0.0120(3) Uani 1 1 d . . . . .
C1 C 0.74295(10) 0.58069(10) 0.19607(8) 0.0176(4) Uani 1 1 d . . . . .
H00T H 0.773098 0.616066 0.174423 0.021 Uiso 1 1 calc R U . . .
C2 C 0.71898(10) 0.51639(10) 0.16512(8) 0.0187(4) Uani 1 1 d . . . . .
H00U H 0.735286 0.507322 0.123602 0.022 Uiso 1 1 calc R U . . .
C3 C 0.67168(10) 0.46553(10) 0.19415(8) 0.0175(4) Uani 1 1 d . . . . .
H016 H 0.653578 0.422946 0.172320 0.021 Uiso 1 1 calc R U . . .
C4 C 0.65118(9) 0.47814(9) 0.25610(8) 0.0143(3) Uani 1 1 d . . . . .
C5 C 0.60765(9) 0.47400(9) 0.34811(8) 0.0140(3) Uani 1 1 d . . . . .
H00E H 0.580476 0.457950 0.383854 0.017 Uiso 1 1 calc R U . . .
C6 C 0.67991(8) 0.54033(9) 0.28925(8) 0.0120(3) Uani 1 1 d . . . . .
C7 C 0.72356(9) 0.59424(9) 0.25832(8) 0.0147(3) Uani 1 1 d . . . . .
C8 C 0.74220(9) 0.66481(10) 0.28992(8) 0.0149(3) Uani 1 1 d . . . . .
C9 C 0.77551(13) 0.79159(10) 0.27928(9) 0.0281(4) Uani 1 1 d . . . . .
H01L H 0.786401 0.828526 0.246745 0.042 Uiso 1 1 calc R U . . .
H01M H 0.818508 0.788072 0.307786 0.042 Uiso 1 1 calc R U . . .
H01N H 0.730677 0.807036 0.302601 0.042 Uiso 1 1 calc R U . . .
C10 C 0.68063(9) 0.39579(10) 0.47074(8) 0.0158(4) Uani 1 1 d . . . . .
H00Q H 0.724994 0.425187 0.474074 0.019 Uiso 1 1 calc R U . . .
C11 C 0.68261(10) 0.32841(10) 0.43852(9) 0.0183(4) Uani 1 1 d . . . . .
H00O H 0.728395 0.311479 0.420488 0.022 Uiso 1 1 calc R U . . .
C12 C 0.61771(11) 0.28589(10) 0.43271(8) 0.0198(4) Uani 1 1 d . . . . .
H012 H 0.618686 0.240503 0.409717 0.024 Uiso 1 1 calc R U . . .
C13 C 0.55126(10) 0.30969(10) 0.46052(8) 0.0197(4) Uani 1 1 d . . . . .
H00W H 0.507047 0.280085 0.457075 0.024 Uiso 1 1 calc R U . . .
C14 C 0.54920(9) 0.37663(10) 0.49335(8) 0.0160(3) Uani 1 1 d . . . . .
H00Y H 0.503702 0.392514 0.512503 0.019 Uiso 1 1 calc R U . . .
C15 C 0.61386(9) 0.42058(9) 0.49824(8) 0.0134(3) Uani 1 1 d . . . . .
C16 C 0.61316(9) 0.49203(9) 0.53241(8) 0.0136(3) Uani 1 1 d . . . . .
C17 C 0.59037(9) 0.50597(10) 0.59381(8) 0.0164(3) Uani 1 1 d . . . . .
H00X H 0.566772 0.471892 0.621612 0.020 Uiso 1 1 calc R U . . .
C18 C 0.60919(9) 0.57928(10) 0.60559(8) 0.0156(3) Uani 1 1 d . . . . .
C19 C 0.60104(11) 0.62281(11) 0.66454(8) 0.0237(4) Uani 1 1 d . . . . .
H01G H 0.650162 0.626924 0.685074 0.036 Uiso 1 1 calc R U . . .
H01H H 0.565632 0.597199 0.692333 0.036 Uiso 1 1 calc R U . . .
H01I H 0.581968 0.672921 0.654949 0.036 Uiso 1 1 calc R U . . .
C20 C 0.51758(10) 0.65745(10) 0.33771(8) 0.0171(4) Uani 1 1 d . . . . .
H00S H 0.528888 0.619348 0.367126 0.021 Uiso 1 1 calc R U . . .
C21 C 0.47594(10) 0.64014(10) 0.28508(9) 0.0218(4) Uani 1 1 d . . . . .
H019 H 0.460300 0.590071 0.277972 0.026 Uiso 1 1 calc R U . . .
C22 C 0.45688(11) 0.69579(11) 0.24253(9) 0.0230(4) Uani 1 1 d . . . . .
H01K H 0.427833 0.684009 0.206643 0.028 Uiso 1 1 calc R U . . .
C23 C 0.48060(10) 0.76843(11) 0.25294(9) 0.0223(4) Uani 1 1 d . . . . .
H01J H 0.467049 0.806841 0.224478 0.027 Uiso 1 1 calc R U . . .
C24 C 0.52409(10) 0.78533(10) 0.30479(9) 0.0194(4) Uani 1 1 d . . . . .
H00Z H 0.541143 0.835123 0.310929 0.023 Uiso 1 1 calc R U . . .
C25 C 0.54317(9) 0.73016(9) 0.34812(8) 0.0140(3) Uani 1 1 d . . . . .
C26 C 0.58388(9) 0.74891(9) 0.40571(8) 0.0135(3) Uani 1 1 d . . . . .
C27 C 0.58816(9) 0.81760(10) 0.43704(8) 0.0157(3) Uani 1 1 d . . . . .
H00P H 0.569096 0.864355 0.423172 0.019 Uiso 1 1 calc R U . . .
C28 C 0.62575(9) 0.80339(9) 0.49214(8) 0.0150(3) Uani 1 1 d . . . . .
C29 C 0.64524(10) 0.85475(10) 0.54487(9) 0.0191(4) Uani 1 1 d . . . . .
H01A H 0.616836 0.840191 0.582137 0.029 Uiso 1 1 calc R U . . .
H01B H 0.632335 0.906222 0.533430 0.029 Uiso 1 1 calc R U . . .
H01C H 0.699305 0.851454 0.553573 0.029 Uiso 1 1 calc R U . . .
C30 C 0.84686(10) 0.51872(10) 0.37764(8) 0.0185(4) Uani 1 1 d . . . . .
H013 H 0.793849 0.513474 0.381609 0.022 Uiso 1 1 calc R U . . .
C32 C 0.96108(11) 0.48952(10) 0.32240(9) 0.0227(4) Uani 1 1 d . . . . .
H014 H 0.986436 0.465399 0.288968 0.027 Uiso 1 1 calc R U . . .
C33 C 1.00062(11) 0.53083(13) 0.36542(12) 0.0412(6) Uani 1 1 d . . . . .
H01P H 1.053805 0.534688 0.361960 0.049 Uiso 1 1 calc R U . . .
C34 C 0.96371(11) 0.56696(14) 0.41385(11) 0.0367(6) Uani 1 1 d . . . . .
H01Q H 0.991885 0.596041 0.442658 0.044 Uiso 1 1 calc R U . . .
C35 C 0.88620(9) 0.56125(10) 0.42084(8) 0.0152(3) Uani 1 1 d . . . . .
C36 C 0.84994(9) 0.60341(9) 0.47143(8) 0.0128(3) Uani 1 1 d . . . . .
C37 C 0.88464(9) 0.63570(10) 0.52348(8) 0.0154(3) Uani 1 1 d . . . . .
H00D H 0.936155 0.631713 0.534915 0.019 Uiso 1 1 calc R U . . .
C38 C 0.88406(10) 0.48364(10) 0.32855(8) 0.0210(4) Uani 1 1 d . . . . .
H015 H 0.856103 0.455399 0.299020 0.025 Uiso 1 1 calc R U . . .
C39 C 0.82946(9) 0.67432(10) 0.55479(8) 0.0136(3) Uani 1 1 d . . . . .
C40 C 0.83657(10) 0.72598(10) 0.60931(8) 0.0189(4) Uani 1 1 d . . . . .
H01D H 0.835985 0.777864 0.594629 0.028 Uiso 1 1 calc R U . . .
H01E H 0.884042 0.716076 0.631091 0.028 Uiso 1 1 calc R U . . .
H01F H 0.794339 0.717865 0.637940 0.028 Uiso 1 1 calc R U . . .
B1 B 0.68265(10) 0.68284(11) 0.54412(9) 0.0132(4) Uani 1 1 d . . . . .
H01O H 0.683662 0.711263 0.584276 0.016 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 O1 2.3216(12) . ?
Zn1 N2 1.9666(13) . ?
Zn1 N3 2.1395(14) . ?
Zn1 N5 2.0619(14) . ?
Zn1 N7 2.0712(14) . ?
O1 C8 1.222(2) . ?
O2 C8 1.335(2) . ?
O2 C9 1.448(2) . ?
N1 C4 1.384(2) . ?
N1 C5 1.321(2) . ?
N2 C5 1.368(2) . ?
N2 C6 1.381(2) . ?
N3 C16 1.339(2) . ?
N4 N3 1.3794(19) . ?
N4 C18 1.352(2) . ?
N4 B1 1.548(2) . ?
N5 N6 1.3701(19) . ?
N5 C26 1.347(2) . ?
N6 C28 1.354(2) . ?
N6 B1 1.542(2) . ?
N7 N8 1.3756(18) . ?
N7 C36 1.342(2) . ?
N8 C39 1.354(2) . ?
N8 B1 1.549(2) . ?
C1 H00T 0.9500 . ?
C1 C2 1.394(2) . ?
C2 H00U 0.9500 . ?
C2 C3 1.386(3) . ?
C3 H016 0.9500 . ?
C4 C3 1.395(2) . ?
C5 H00E 0.9500 . ?
C6 C4 1.415(2) . ?
C6 C7 1.404(2) . ?
C7 C1 1.399(2) . ?
C8 C7 1.470(2) . ?
C9 H01L 0.9800 . ?
C9 H01M 0.9800 . ?
C9 H01N 0.9800 . ?
C10 H00Q 0.9500 . ?
C11 C10 1.390(3) . ?
C11 H00O 0.9500 . ?
C11 C12 1.387(3) . ?
C12 H012 0.9500 . ?
C13 C12 1.389(3) . ?
C13 H00W 0.9500 . ?
C13 C14 1.389(2) . ?
C14 H00Y 0.9500 . ?
C15 C10 1.397(2) . ?
C15 C14 1.396(2) . ?
C15 C16 1.473(2) . ?
C16 C17 1.399(2) . ?
C17 H00X 0.9500 . ?
C18 C17 1.377(2) . ?
C18 C19 1.491(2) . ?
C19 H01G 0.9800 . ?
C19 H01H 0.9800 . ?
C19 H01I 0.9800 . ?
C20 H00S 0.9500 . ?
C20 C21 1.384(2) . ?
C21 H019 0.9500 . ?
C21 C22 1.392(3) . ?
C22 H01K 0.9500 . ?
C23 C22 1.384(3) . ?
C23 H01J 0.9500 . ?
C24 C23 1.387(3) . ?
C24 H00Z 0.9500 . ?
C25 C20 1.396(2) . ?
C25 C24 1.397(2) . ?
C25 C26 1.469(2) . ?
C26 C27 1.402(2) . ?
C27 H00P 0.9500 . ?
C28 C27 1.380(2) . ?
C28 C29 1.497(2) . ?
C29 H01A 0.9800 . ?
C29 H01B 0.9800 . ?
C29 H01C 0.9800 . ?
C30 H013 0.9500 . ?
C30 C38 1.392(2) . ?
C32 H014 0.9500 . ?
C32 C33 1.375(3) . ?
C32 C38 1.378(3) . ?
C33 H01P 0.9500 . ?
C33 C34 1.388(3) . ?
C34 H01Q 0.9500 . ?
C35 C30 1.387(2) . ?
C35 C34 1.389(3) . ?
C36 C35 1.470(2) . ?
C37 C36 1.400(2) . ?
C37 H00D 0.9500 . ?
C37 C39 1.374(2) . ?
C38 H015 0.9500 . ?
C39 C40 1.495(2) . ?
C40 H01D 0.9800 . ?
C40 H01E 0.9800 . ?
C40 H01F 0.9800 . ?
B1 H01O 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 O1 85.00(5) . . ?
N2 Zn1 N3 111.85(5) . . ?
N2 Zn1 N5 120.88(5) . . ?
N2 Zn1 N7 135.39(6) . . ?
N3 Zn1 O1 162.96(5) . . ?
N5 Zn1 O1 84.00(5) . . ?
N5 Zn1 N3 89.09(5) . . ?
N5 Zn1 N7 100.59(5) . . ?
N7 Zn1 O1 83.66(5) . . ?
N7 Zn1 N3 82.32(5) . . ?
C8 O1 Zn1 128.38(11) . . ?
C8 O2 C9 115.51(13) . . ?
C5 N1 C4 103.16(14) . . ?
C5 N2 Zn1 129.21(11) . . ?
C5 N2 C6 103.30(13) . . ?
C6 N2 Zn1 127.34(11) . . ?
N4 N3 Zn1 111.06(10) . . ?
C16 N3 Zn1 142.18(11) . . ?
C16 N3 N4 106.41(13) . . ?
N3 N4 B1 120.10(13) . . ?
C18 N4 N3 109.71(14) . . ?
C18 N4 B1 129.21(14) . . ?
N6 N5 Zn1 111.58(10) . . ?
C26 N5 Zn1 135.70(11) . . ?
C26 N5 N6 106.77(13) . . ?
N5 N6 B1 119.69(13) . . ?
C28 N6 N5 109.97(14) . . ?
C28 N6 B1 130.32(14) . . ?
N8 N7 Zn1 113.24(10) . . ?
C36 N7 Zn1 140.23(11) . . ?
C36 N7 N8 106.50(13) . . ?
N7 N8 B1 120.20(13) . . ?
C39 N8 N7 110.06(13) . . ?
C39 N8 B1 129.07(14) . . ?
C2 C1 H00T 119.3 . . ?
C2 C1 C7 121.43(16) . . ?
C7 C1 H00T 119.3 . . ?
C1 C2 H00U 119.6 . . ?
C3 C2 C1 120.86(16) . . ?
C3 C2 H00U 119.6 . . ?
C2 C3 H016 120.7 . . ?
C2 C3 C4 118.64(16) . . ?
C4 C3 H016 120.7 . . ?
N1 C4 C3 129.88(16) . . ?
N1 C4 C6 109.38(14) . . ?
C3 C4 C6 120.73(16) . . ?
N1 C5 N2 116.66(15) . . ?
N1 C5 H00E 121.7 . . ?
N2 C5 H00E 121.7 . . ?
N2 C6 C4 107.43(14) . . ?
N2 C6 C7 132.32(15) . . ?
C7 C6 C4 120.12(15) . . ?
C1 C7 C6 117.86(15) . . ?
C1 C7 C8 122.18(15) . . ?
C6 C7 C8 119.77(15) . . ?
O1 C8 O2 121.98(16) . . ?
O1 C8 C7 124.51(15) . . ?
O2 C8 C7 113.47(14) . . ?
O2 C9 H01L 109.5 . . ?
O2 C9 H01M 109.5 . . ?
O2 C9 H01N 109.5 . . ?
H01L C9 H01M 109.5 . . ?
H01L C9 H01N 109.5 . . ?
H01M C9 H01N 109.5 . . ?
C11 C10 H00Q 119.8 . . ?
C11 C10 C15 120.44(16) . . ?
C15 C10 H00Q 119.8 . . ?
C10 C11 H00O 120.0 . . ?
C12 C11 C10 119.96(16) . . ?
C12 C11 H00O 120.0 . . ?
C11 C12 H012 120.0 . . ?
C11 C12 C13 119.98(17) . . ?
C13 C12 H012 120.0 . . ?
C12 C13 H00W 119.9 . . ?
C12 C13 C14 120.25(16) . . ?
C14 C13 H00W 119.9 . . ?
C13 C14 H00Y 119.9 . . ?
C13 C14 C15 120.13(16) . . ?
C15 C14 H00Y 119.9 . . ?
C10 C15 C16 119.50(15) . . ?
C14 C15 C10 119.22(16) . . ?
C14 C15 C16 121.28(15) . . ?
N3 C16 C15 121.12(14) . . ?
N3 C16 C17 110.03(15) . . ?
C17 C16 C15 128.66(15) . . ?
C16 C17 H00X 127.1 . . ?
C18 C17 C16 105.79(15) . . ?
C18 C17 H00X 127.1 . . ?
N4 C18 C17 108.03(15) . . ?
N4 C18 C19 122.96(16) . . ?
C17 C18 C19 128.99(16) . . ?
C18 C19 H01G 109.5 . . ?
C18 C19 H01H 109.5 . . ?
C18 C19 H01I 109.5 . . ?
H01G C19 H01H 109.5 . . ?
H01G C19 H01I 109.5 . . ?
H01H C19 H01I 109.5 . . ?
C21 C20 H00S 119.6 . . ?
C21 C20 C25 120.86(16) . . ?
C25 C20 H00S 119.6 . . ?
C20 C21 H019 119.9 . . ?
C20 C21 C22 120.27(17) . . ?
C22 C21 H019 119.9 . . ?
C21 C22 H01K 120.3 . . ?
C23 C22 C21 119.45(17) . . ?
C23 C22 H01K 120.3 . . ?
C22 C23 H01J 119.9 . . ?
C22 C23 C24 120.23(16) . . ?
C24 C23 H01J 119.9 . . ?
C23 C24 H00Z 119.5 . . ?
C23 C24 C25 120.94(17) . . ?
C25 C24 H00Z 119.5 . . ?
C20 C25 C24 118.22(16) . . ?
C20 C25 C26 120.49(15) . . ?
C24 C25 C26 121.11(16) . . ?
N5 C26 C25 121.34(15) . . ?
N5 C26 C27 109.44(15) . . ?
C27 C26 C25 128.98(16) . . ?
C26 C27 H00P 127.0 . . ?
C28 C27 C26 105.94(15) . . ?
C28 C27 H00P 127.0 . . ?
N6 C28 C27 107.85(15) . . ?
N6 C28 C29 121.98(16) . . ?
C27 C28 C29 130.16(16) . . ?
C28 C29 H01A 109.5 . . ?
C28 C29 H01B 109.5 . . ?
C28 C29 H01C 109.5 . . ?
H01A C29 H01B 109.5 . . ?
H01A C29 H01C 109.5 . . ?
H01B C29 H01C 109.5 . . ?
C35 C30 H013 119.6 . . ?
C35 C30 C38 120.85(16) . . ?
C38 C30 H013 119.6 . . ?
C33 C32 H014 120.5 . . ?
C33 C32 C38 118.93(17) . . ?
C38 C32 H014 120.5 . . ?
C32 C33 H01P 119.6 . . ?
C32 C33 C34 120.72(18) . . ?
C34 C33 H01P 119.6 . . ?
C33 C34 H01Q 119.5 . . ?
C33 C34 C35 121.00(19) . . ?
C35 C34 H01Q 119.5 . . ?
C30 C35 C34 117.88(16) . . ?
C30 C35 C36 123.59(15) . . ?
C34 C35 C36 118.45(16) . . ?
N7 C36 C35 123.01(15) . . ?
N7 C36 C37 109.48(14) . . ?
C37 C36 C35 127.39(15) . . ?
C36 C37 H00D 126.8 . . ?
C39 C37 C36 106.43(15) . . ?
C39 C37 H00D 126.8 . . ?
C30 C38 H015 119.7 . . ?
C32 C38 C30 120.60(17) . . ?
C32 C38 H015 119.7 . . ?
N8 C39 C37 107.49(15) . . ?
N8 C39 C40 123.03(15) . . ?
C37 C39 C40 129.22(15) . . ?
C39 C40 H01D 109.5 . . ?
C39 C40 H01E 109.5 . . ?
C39 C40 H01F 109.5 . . ?
H01D C40 H01E 109.5 . . ?
H01D C40 H01F 109.5 . . ?
H01E C40 H01F 109.5 . . ?
N4 B1 N8 107.41(13) . . ?
N4 B1 H01O 109.9 . . ?
N6 B1 N4 109.80(13) . . ?
N6 B1 N8 110.04(13) . . ?
N6 B1 H01O 109.9 . . ?
N8 B1 H01O 109.9 . . ?

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
Zn1 O1 C8 O2 164.43(11) . . . . ?
Zn1 O1 C8 C7 -13.1(2) . . . . ?
Zn1 N2 C5 N1 -174.77(11) . . . . ?
Zn1 N2 C6 C4 173.79(11) . . . . ?
Zn1 N2 C6 C7 -10.4(3) . . . . ?
Zn1 N3 C16 C15 14.5(3) . . . . ?
Zn1 N3 C16 C17 -170.17(14) . . . . ?
Zn1 N5 N6 C28 155.91(10) . . . . ?
Zn1 N5 N6 B1 -25.61(16) . . . . ?
Zn1 N5 C26 C25 37.6(2) . . . . ?
Zn1 N5 C26 C27 -147.51(13) . . . . ?
Zn1 N7 N8 C39 179.71(11) . . . . ?
Zn1 N7 N8 B1 8.24(17) . . . . ?
Zn1 N7 C36 C35 5.9(3) . . . . ?
Zn1 N7 C36 C37 -177.90(13) . . . . ?
O1 C8 C7 C1 -167.30(17) . . . . ?
O1 C8 C7 C6 17.7(3) . . . . ?
O2 C8 C7 C1 15.0(2) . . . . ?
O2 C8 C7 C6 -159.96(15) . . . . ?
N1 C4 C3 C2 178.19(16) . . . . ?
N2 C6 C4 N1 2.63(18) . . . . ?
N2 C6 C4 C3 -177.27(14) . . . . ?
N2 C6 C7 C1 178.94(16) . . . . ?
N2 C6 C7 C8 -5.9(3) . . . . ?
N3 N4 C18 C17 -0.28(18) . . . . ?
N3 N4 C18 C19 178.15(15) . . . . ?
N3 N4 B1 N6 69.67(18) . . . . ?
N3 N4 B1 N8 -49.97(18) . . . . ?
N3 C16 C17 C18 -1.96(19) . . . . ?
N4 N3 C16 C15 -173.52(14) . . . . ?
N4 N3 C16 C17 1.79(17) . . . . ?
N4 C18 C17 C16 1.32(19) . . . . ?
N5 N6 C28 C27 0.66(18) . . . . ?
N5 N6 C28 C29 179.59(14) . . . . ?
N5 N6 B1 N4 -42.75(18) . . . . ?
N5 N6 B1 N8 75.27(17) . . . . ?
N5 C26 C27 C28 -1.29(18) . . . . ?
N6 N5 C26 C25 -173.18(13) . . . . ?
N6 N5 C26 C27 1.69(17) . . . . ?
N6 C28 C27 C26 0.37(18) . . . . ?
N7 N8 C39 C37 -1.92(18) . . . . ?
N7 N8 C39 C40 172.67(15) . . . . ?
N7 N8 B1 N4 56.62(19) . . . . ?
N7 N8 B1 N6 -62.88(18) . . . . ?
N7 C36 C35 C30 -17.7(3) . . . . ?
N7 C36 C35 C34 159.10(19) . . . . ?
N8 N7 C36 C35 -176.42(15) . . . . ?
N8 N7 C36 C37 -0.21(18) . . . . ?
C1 C2 C3 C4 -2.9(3) . . . . ?
C4 N1 C5 N2 0.51(19) . . . . ?
C4 C6 C7 C1 -5.7(2) . . . . ?
C4 C6 C7 C8 169.47(15) . . . . ?
C5 N1 C4 C3 178.00(17) . . . . ?
C5 N1 C4 C6 -1.89(18) . . . . ?
C5 N2 C6 C4 -2.16(17) . . . . ?
C5 N2 C6 C7 173.63(17) . . . . ?
C6 N2 C5 N1 1.08(19) . . . . ?
C6 C4 C3 C2 -1.9(2) . . . . ?
C6 C7 C1 C2 0.9(3) . . . . ?
C7 C1 C2 C3 3.4(3) . . . . ?
C7 C6 C4 N1 -173.77(14) . . . . ?
C7 C6 C4 C3 6.3(2) . . . . ?
C8 C7 C1 C2 -174.11(16) . . . . ?
C9 O2 C8 O1 -2.3(2) . . . . ?
C9 O2 C8 C7 175.50(15) . . . . ?
C10 C11 C12 C13 -1.7(3) . . . . ?
C10 C15 C14 C13 -1.1(2) . . . . ?
C10 C15 C16 N3 49.2(2) . . . . ?
C10 C15 C16 C17 -125.19(19) . . . . ?
C12 C11 C10 C15 1.0(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C14 C13 C12 C11 1.0(3) . . . . ?
C14 C15 C10 C11 0.4(3) . . . . ?
C14 C15 C16 N3 -131.54(17) . . . . ?
C14 C15 C16 C17 54.1(2) . . . . ?
C15 C16 C17 C18 172.90(16) . . . . ?
C16 C15 C10 C11 179.73(15) . . . . ?
C16 C15 C14 C13 179.59(16) . . . . ?
C18 N4 N3 Zn1 173.78(10) . . . . ?
C18 N4 N3 C16 -0.94(17) . . . . ?
C18 N4 B1 N6 -122.91(17) . . . . ?
C18 N4 B1 N8 117.45(18) . . . . ?
C19 C18 C17 C16 -176.98(17) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C20 C25 C24 C23 0.3(3) . . . . ?
C20 C25 C26 N5 21.7(2) . . . . ?
C20 C25 C26 C27 -152.02(17) . . . . ?
C24 C23 C22 C21 1.1(3) . . . . ?
C24 C25 C20 C21 1.5(3) . . . . ?
C24 C25 C26 N5 -163.17(15) . . . . ?
C24 C25 C26 C27 23.1(3) . . . . ?
C25 C20 C21 C22 -2.0(3) . . . . ?
C25 C24 C23 C22 -1.6(3) . . . . ?
C25 C26 C27 C28 173.07(16) . . . . ?
C26 N5 N6 C28 -1.47(17) . . . . ?
C26 N5 N6 B1 177.01(13) . . . . ?
C26 C25 C20 C21 176.74(16) . . . . ?
C26 C25 C24 C23 -174.91(16) . . . . ?
C28 N6 B1 N4 135.37(16) . . . . ?
C28 N6 B1 N8 -106.61(18) . . . . ?
C29 C28 C27 C26 -178.43(16) . . . . ?
C30 C35 C34 C33 -0.4(3) . . . . ?
C32 C33 C34 C35 1.2(4) . . . . ?
C33 C32 C38 C30 -0.2(3) . . . . ?
C34 C35 C30 C38 -0.7(3) . . . . ?
C35 C30 C38 C32 1.0(3) . . . . ?
C36 N7 N8 C39 1.32(17) . . . . ?
C36 N7 N8 B1 -170.15(14) . . . . ?
C36 C35 C30 C38 176.13(16) . . . . ?
C36 C35 C34 C33 -177.4(2) . . . . ?
C36 C37 C39 N8 1.73(19) . . . . ?
C36 C37 C39 C40 -172.42(17) . . . . ?
C37 C36 C35 C30 166.82(17) . . . . ?
C37 C36 C35 C34 -16.4(3) . . . . ?
C38 C32 C33 C34 -0.9(4) . . . . ?
C39 N8 B1 N4 -113.05(18) . . . . ?
C39 N8 B1 N6 127.46(17) . . . . ?
C39 C37 C36 N7 -0.94(19) . . . . ?
C39 C37 C36 C35 175.06(16) . . . . ?
B1 N4 N3 Zn1 -16.55(17) . . . . ?
B1 N4 N3 C16 168.73(14) . . . . ?
B1 N4 C18 C17 -168.73(15) . . . . ?
B1 N4 C18 C19 9.7(3) . . . . ?
B1 N6 C28 C27 -177.60(15) . . . . ?
B1 N6 C28 C29 1.3(3) . . . . ?
B1 N8 C39 C37 168.58(16) . . . . ?
B1 N8 C39 C40 -16.8(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_tpzn2_2
_audit_block_doi                 10.5517/ccdc.csd.cc292q59
_database_code_depnum_ccdc_archive 'CCDC 2117770'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-08-29
_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 H38 B N7 O4 S Zn'
_chemical_formula_sum            'C39 H38 B N7 O4 S Zn'
_chemical_formula_weight         777.00
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   11.9864(16)
_cell_length_b                   16.941(2)
_cell_length_c                   18.040(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3663.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3235
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      23.515
_cell_measurement_theta_min      2.368
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1296 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.8254.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_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  0.0703
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20238
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.128
_diffrn_reflns_theta_min         1.649
_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 0.993
_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         0.860
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                5384
_reflns_number_total             6978
_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         0.426
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 1964 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.760
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6978
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      0.760
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H00Q(0.022) H00W(0.026) H015(0.029) H019(0.028) H01L(0.046)
 H01M(0.046) H01N(0.046) H01A(0.036) H01B(0.036) H01C(0.036) H011(0.025)
 H016(0.033) H012(0.033) H00R(0.03) H00T(0.029) H00N(0.024) H01H(0.042)
 H01I(0.042) H01J(0.042) H00X(0.024) H00U(0.027) H00Z(0.03) H01G(0.031)
 H010(0.027) H00L(0.026) H00A(0.035) H00B(0.035) H00C(0.035) H018(0.03)
 H01O(0.039) H01P(0.043) H01K(0.038) H00Y(0.028) H013(0.024) H01D(0.037)
 H01E(0.037) H01F(0.037) H1(0.021)
 Fixed X: H00Q(0.471996) H00W(0.560276) H015(0.59537) H019(0.555694)
 H01L(0.290097) H01M(0.229555) H01N(0.328378) H01A(0.609719) H01B(0.691141)
 H01C(0.722721) H011(0.350567) H016(0.455479) H012(0.583922) H00R(0.608547)
 H00T(0.502927) H00N(0.303052) H01H(0.062773) H01I(0.139801) H01J(0.160988)
 H00X(0.24548) H00U(0.313277) H00Z(0.270976) H01G(0.149069) H010(0.073743)
 H00L(-0.069481) H00A(-0.087381) H00B(-0.169921) H00C(-0.106671) H018(0.53713)
 H01O(0.6787) H01P(0.650589) H01K(0.483529) H00Y(0.342258) H013(0.268446)
 H01D(0.114207) H01E(0.102526) H01F(0.028925) H1(0.087028)
 Fixed Y: H00Q(0.284236) H00W(0.350673) H015(0.486042) H019(0.55005)
 H01L(0.160058) H01M(0.240976) H01N(0.20736) H01A(0.641135) H01B(0.579915)
 H01C(0.613774) H011(0.647329) H016(0.700136) H012(0.801461) H00R(0.846134)
 H00T(0.792876) H00N(0.790336) H01H(0.694738) H01I(0.768695) H01J(0.685051)
 H00X(0.543192) H00U(0.514898) H00Z(0.394276) H01G(0.305894) H010(0.337305)
 H00L(0.449214) H00A(0.490597) H00B(0.494376) H00C(0.572386) H018(0.40948)
 H01O(0.322603) H01P(0.185609) H01K(0.138139) H00Y(0.224351) H013(0.338122)
 H01D(0.517981) H01E(0.428962) H01F(0.458937) H1(0.561568)
 Fixed Z: H00Q(0.305273) H00W(0.209498) H015(0.22208) H019(0.332007)
 H01L(0.43685) H01M(0.458692) H01N(0.509303) H01A(0.450029) H01B(0.409563)
 H01C(0.489677) H011(0.398283) H016(0.302712) H012(0.326611) H00R(0.447296)
 H00T(0.543597) H00N(0.599524) H01H(0.679415) H01I(0.700067) H01J(0.738813)
 H00X(0.35146) H00U(0.233947) H00Z(0.178098) H01G(0.236758) H010(0.351945)
 H00L(0.431554) H00A(0.628434) H00B(0.558798) H00C(0.585939) H018(0.616983)
 H01O(0.581846) H01P(0.590395) H01K(0.638378) H00Y(0.674934) H013(0.767659)
 H01D(0.791004) H01E(0.819654) H01F(0.751202) H1(0.654536)
;
_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 0.33952(6) 0.49022(3) 0.51897(4) 0.01471(18) Uani 1 1 d . . . . .
S1 S 0.58884(14) 0.51694(9) 0.49995(8) 0.0183(4) Uani 1 1 d . . . . .
O1 O 0.3817(4) 0.2564(2) 0.4143(3) 0.0236(10) Uani 1 1 d . . . . .
O2 O 0.3406(3) 0.3623(2) 0.4829(2) 0.0163(9) Uani 1 1 d . . . . .
O3 O 0.6671(3) 0.4518(2) 0.4975(2) 0.0218(10) Uani 1 1 d . . . . .
O4 O 0.5536(4) 0.5450(3) 0.5723(2) 0.0235(10) Uani 1 1 d . . . . .
N1 N 0.4766(5) 0.4970(3) 0.4556(3) 0.0168(11) Uani 1 1 d . . . . .
N2 N 0.3042(5) 0.6122(3) 0.5489(3) 0.0163(11) Uani 1 1 d . . . . .
N3 N 0.2248(4) 0.6151(3) 0.6048(3) 0.0171(11) Uani 1 1 d . . . . .
N4 N 0.1707(4) 0.4911(3) 0.4906(3) 0.0148(11) Uani 1 1 d . . . . .
N5 N 0.1015(5) 0.5121(3) 0.5481(3) 0.0153(12) Uani 1 1 d . . . . .
N6 N 0.3039(4) 0.4426(3) 0.6242(3) 0.0147(11) Uani 1 1 d . . . . .
N7 N 0.2157(5) 0.4780(3) 0.6600(3) 0.0174(11) Uani 1 1 d . . . . .
C1 C 0.4893(5) 0.3386(4) 0.3109(3) 0.0182(13) Uani 1 1 d . . . . .
H00Q H 0.471996 0.284236 0.305273 0.022 Uiso 1 1 calc R U . . .
C2 C 0.5406(6) 0.3777(4) 0.2538(3) 0.0219(15) Uani 1 1 d . . . . .
H00W H 0.560276 0.350673 0.209498 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5632(6) 0.4574(4) 0.2620(3) 0.0238(15) Uani 1 1 d . . . . .
H015 H 0.595370 0.486042 0.222080 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5395(6) 0.4954(4) 0.3276(4) 0.0230(15) Uani 1 1 d . . . . .
H019 H 0.555694 0.550050 0.332007 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4925(5) 0.4559(3) 0.3874(3) 0.0152(13) Uani 1 1 d . . . . .
C6 C 0.4619(5) 0.3764(4) 0.3772(3) 0.0160(13) Uani 1 1 d . . . . .
C7 C 0.3913(5) 0.3332(3) 0.4305(3) 0.0171(13) Uani 1 1 d . . . . .
C8 C 0.3008(7) 0.2126(4) 0.4584(4) 0.0305(17) Uani 1 1 d . . . . .
H01L H 0.290097 0.160058 0.436850 0.046 Uiso 1 1 calc R U . . .
H01M H 0.229555 0.240976 0.458692 0.046 Uiso 1 1 calc R U . . .
H01N H 0.328378 0.207360 0.509303 0.046 Uiso 1 1 calc R U . . .
C9 C 0.6613(5) 0.5969(4) 0.4575(4) 0.0237(15) Uani 1 1 d . . . . .
H01A H 0.609719 0.641135 0.450029 0.036 Uiso 1 1 calc R U . . .
H01B H 0.691141 0.579915 0.409563 0.036 Uiso 1 1 calc R U . . .
H01C H 0.722721 0.613774 0.489677 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4030(6) 0.6879(4) 0.4087(3) 0.0210(14) Uani 1 1 d . . . . .
H011 H 0.350567 0.647329 0.398283 0.025 Uiso 1 1 calc R U . . .
C11 C 0.4650(6) 0.7193(4) 0.3518(4) 0.0279(16) Uani 1 1 d . . . . .
H016 H 0.455479 0.700136 0.302712 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5417(6) 0.7792(4) 0.3660(4) 0.0275(16) Uani 1 1 d . . . . .
H012 H 0.583922 0.801461 0.326611 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5557(6) 0.8057(4) 0.4372(4) 0.0250(15) Uani 1 1 d . . . . .
H00R H 0.608547 0.846134 0.447296 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4930(6) 0.7738(4) 0.4945(4) 0.0239(14) Uani 1 1 d . . . . .
H00T H 0.502927 0.792876 0.543597 0.029 Uiso 1 1 calc R U . . .
C15 C 0.4156(5) 0.7141(3) 0.4810(3) 0.0173(13) Uani 1 1 d . . . . .
C16 C 0.3429(5) 0.6866(3) 0.5412(3) 0.0170(13) Uani 1 1 d . . . . .
C17 C 0.2905(6) 0.7354(4) 0.5928(3) 0.0201(14) Uani 1 1 d . . . . .
H00N H 0.303052 0.790336 0.599524 0.024 Uiso 1 1 calc R U . . .
C18 C 0.2178(5) 0.6893(4) 0.6317(3) 0.0174(13) Uani 1 1 d . . . . .
C19 C 0.1384(6) 0.7114(4) 0.6928(4) 0.0280(16) Uani 1 1 d . . . . .
H01H H 0.062773 0.694738 0.679415 0.042 Uiso 1 1 calc R U . . .
H01I H 0.139801 0.768695 0.700067 0.042 Uiso 1 1 calc R U . . .
H01J H 0.160988 0.685051 0.738813 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2248(6) 0.4952(4) 0.3279(4) 0.0203(14) Uani 1 1 d . . . . .
H00X H 0.245480 0.543192 0.351460 0.024 Uiso 1 1 calc R U . . .
C21 C 0.2665(6) 0.4781(4) 0.2586(4) 0.0224(15) Uani 1 1 d . . . . .
H00U H 0.313277 0.514898 0.233947 0.027 Uiso 1 1 calc R U . . .
C22 C 0.2400(6) 0.4071(4) 0.2250(4) 0.0249(16) Uani 1 1 d . . . . .
H00Z H 0.270976 0.394276 0.178098 0.030 Uiso 1 1 calc R U . . .
C23 C 0.1679(6) 0.3544(4) 0.2600(4) 0.0259(16) Uani 1 1 d . . . . .
H01G H 0.149069 0.305894 0.236758 0.031 Uiso 1 1 calc R U . . .
C24 C 0.1240(6) 0.3728(4) 0.3286(4) 0.0227(15) Uani 1 1 d . . . . .
H010 H 0.073743 0.337305 0.351945 0.027 Uiso 1 1 calc R U . . .
C25 C 0.1528(5) 0.4434(3) 0.3641(3) 0.0157(13) Uani 1 1 d . . . . .
C26 C 0.1060(5) 0.4641(4) 0.4371(3) 0.0170(13) Uani 1 1 d . . . . .
C27 C -0.0064(6) 0.4658(4) 0.4594(4) 0.0216(14) Uani 1 1 d . . . . .
H00L H -0.069481 0.449214 0.431554 0.026 Uiso 1 1 calc R U . . .
C28 C -0.0060(6) 0.4965(3) 0.5296(4) 0.0175(14) Uani 1 1 d . . . . .
C29 C -0.1005(6) 0.5151(4) 0.5800(4) 0.0235(15) Uani 1 1 d . . . . .
H00A H -0.087381 0.490597 0.628434 0.035 Uiso 1 1 calc R U . . .
H00B H -0.169921 0.494376 0.558798 0.035 Uiso 1 1 calc R U . . .
H00C H -0.106671 0.572386 0.585939 0.035 Uiso 1 1 calc R U . . .
C30 C 0.5253(6) 0.3542(4) 0.6207(4) 0.0253(15) Uani 1 1 d . . . . .
H018 H 0.537130 0.409480 0.616983 0.030 Uiso 1 1 calc R U . . .
C31 C 0.6099(6) 0.3025(4) 0.5999(4) 0.0327(18) Uani 1 1 d . . . . .
H01O H 0.678700 0.322603 0.581846 0.039 Uiso 1 1 calc R U . . .
C32 C 0.5938(7) 0.2213(4) 0.6056(4) 0.0355(19) Uani 1 1 d . . . . .
H01P H 0.650589 0.185609 0.590395 0.043 Uiso 1 1 calc R U . . .
C33 C 0.4944(7) 0.1934(4) 0.6336(4) 0.0314(17) Uani 1 1 d . . . . .
H01K H 0.483529 0.138139 0.638378 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4097(6) 0.2446(4) 0.6549(4) 0.0230(15) Uani 1 1 d . . . . .
H00Y H 0.342258 0.224351 0.674934 0.028 Uiso 1 1 calc R U . . .
C35 C 0.4241(6) 0.3262(4) 0.6468(3) 0.0192(14) Uani 1 1 d . . . . .
C36 C 0.3335(5) 0.3804(4) 0.6661(3) 0.0179(13) Uani 1 1 d . . . . .
C37 C 0.2650(6) 0.3761(4) 0.7290(3) 0.0200(14) Uani 1 1 d . . . . .
H013 H 0.268446 0.338122 0.767659 0.024 Uiso 1 1 calc R U . . .
C38 C 0.1921(6) 0.4380(4) 0.7232(3) 0.0198(14) Uani 1 1 d . . . . .
C39 C 0.1015(6) 0.4632(4) 0.7758(4) 0.0247(15) Uani 1 1 d . . . . .
H01D H 0.114207 0.517981 0.791004 0.037 Uiso 1 1 calc R U . . .
H01E H 0.102526 0.428962 0.819654 0.037 Uiso 1 1 calc R U . . .
H01F H 0.028925 0.458937 0.751202 0.037 Uiso 1 1 calc R U . . .
B1 B 0.1496(6) 0.5444(4) 0.6216(4) 0.0174(15) Uani 1 1 d . . . . .
H1 H 0.087028 0.561568 0.654536 0.021 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 O2 2.262(4) . ?
Zn1 N1 2.006(5) . ?
Zn1 N2 2.178(5) . ?
Zn1 N4 2.087(5) . ?
Zn1 N6 2.106(5) . ?
S1 O3 1.449(4) . ?
S1 O4 1.452(5) . ?
S1 N1 1.601(6) . ?
S1 C9 1.782(6) . ?
O1 C7 1.339(7) . ?
O1 C8 1.457(8) . ?
O2 C7 1.226(7) . ?
N1 C5 1.426(7) . ?
N2 N3 1.387(7) . ?
N2 C16 1.349(8) . ?
N3 C18 1.351(8) . ?
N3 B1 1.530(9) . ?
N4 N5 1.375(7) . ?
N4 C26 1.320(8) . ?
N5 C28 1.357(9) . ?
N5 B1 1.546(9) . ?
N6 N7 1.376(7) . ?
N6 C36 1.345(8) . ?
N7 C38 1.357(8) . ?
N7 B1 1.539(9) . ?
C1 H00Q 0.9500 . ?
C1 C2 1.371(9) . ?
C2 H00W 0.9500 . ?
C2 C3 1.385(9) . ?
C3 H015 0.9500 . ?
C3 C4 1.376(9) . ?
C4 H019 0.9500 . ?
C5 C4 1.389(9) . ?
C5 C6 1.408(8) . ?
C6 C1 1.395(8) . ?
C7 C6 1.476(8) . ?
C8 H01L 0.9800 . ?
C8 H01M 0.9800 . ?
C8 H01N 0.9800 . ?
C9 H01A 0.9800 . ?
C9 H01B 0.9800 . ?
C9 H01C 0.9800 . ?
C10 H011 0.9500 . ?
C10 C11 1.374(9) . ?
C11 H016 0.9500 . ?
C12 C11 1.393(10) . ?
C12 H012 0.9500 . ?
C13 C12 1.372(9) . ?
C13 H00R 0.9500 . ?
C13 C14 1.389(9) . ?
C14 H00T 0.9500 . ?
C15 C10 1.386(9) . ?
C15 C14 1.394(9) . ?
C16 C15 1.469(9) . ?
C16 C17 1.395(8) . ?
C17 H00N 0.9500 . ?
C18 C17 1.365(9) . ?
C18 C19 1.503(9) . ?
C19 H01H 0.9800 . ?
C19 H01I 0.9800 . ?
C19 H01J 0.9800 . ?
C20 H00X 0.9500 . ?
C21 C20 1.377(10) . ?
C21 H00U 0.9500 . ?
C21 C22 1.383(9) . ?
C22 H00Z 0.9500 . ?
C22 C23 1.394(10) . ?
C23 H01G 0.9500 . ?
C24 C23 1.380(9) . ?
C24 H010 0.9500 . ?
C25 C20 1.393(9) . ?
C25 C24 1.399(9) . ?
C25 C26 1.474(9) . ?
C26 C27 1.407(9) . ?
C27 H00L 0.9500 . ?
C27 C28 1.370(10) . ?
C29 C28 1.486(10) . ?
C29 H00A 0.9800 . ?
C29 H00B 0.9800 . ?
C29 H00C 0.9800 . ?
C30 H018 0.9500 . ?
C30 C31 1.391(9) . ?
C31 H01O 0.9500 . ?
C31 C32 1.393(10) . ?
C32 H01P 0.9500 . ?
C33 C32 1.377(11) . ?
C33 H01K 0.9500 . ?
C34 C33 1.390(10) . ?
C34 H00Y 0.9500 . ?
C35 C30 1.384(9) . ?
C35 C34 1.400(9) . ?
C35 C36 1.465(9) . ?
C36 C37 1.402(9) . ?
C37 H013 0.9500 . ?
C38 C37 1.369(9) . ?
C38 C39 1.504(9) . ?
C39 H01D 0.9800 . ?
C39 H01E 0.9800 . ?
C39 H01F 0.9800 . ?
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
N1 Zn1 O2 83.46(17) . . ?
N1 Zn1 N2 104.2(2) . . ?
N1 Zn1 N4 130.9(2) . . ?
N1 Zn1 N6 134.6(2) . . ?
N2 Zn1 O2 168.93(19) . . ?
N4 Zn1 O2 86.68(17) . . ?
N4 Zn1 N2 82.3(2) . . ?
N4 Zn1 N6 91.6(2) . . ?
N6 Zn1 O2 83.93(17) . . ?
N6 Zn1 N2 95.77(19) . . ?
O3 S1 O4 117.7(3) . . ?
O3 S1 N1 111.6(3) . . ?
O3 S1 C9 104.5(3) . . ?
O4 S1 N1 105.9(3) . . ?
O4 S1 C9 106.2(3) . . ?
N1 S1 C9 110.8(3) . . ?
C7 O1 C8 115.6(5) . . ?
C7 O2 Zn1 127.6(4) . . ?
S1 N1 Zn1 114.5(3) . . ?
C5 N1 Zn1 125.0(4) . . ?
C5 N1 S1 115.0(4) . . ?
N3 N2 Zn1 110.3(4) . . ?
C16 N2 Zn1 142.6(4) . . ?
C16 N2 N3 106.1(5) . . ?
N2 N3 B1 121.4(5) . . ?
C18 N3 N2 109.7(5) . . ?
C18 N3 B1 128.4(5) . . ?
N5 N4 Zn1 113.7(4) . . ?
C26 N4 Zn1 138.3(4) . . ?
C26 N4 N5 106.7(5) . . ?
N4 N5 B1 120.9(5) . . ?
C28 N5 N4 109.7(5) . . ?
C28 N5 B1 129.3(6) . . ?
N7 N6 Zn1 114.3(4) . . ?
C36 N6 Zn1 138.9(4) . . ?
C36 N6 N7 106.3(5) . . ?
N6 N7 B1 120.2(5) . . ?
C38 N7 N6 109.7(5) . . ?
C38 N7 B1 129.4(6) . . ?
C2 C1 H00Q 119.0 . . ?
C2 C1 C6 121.9(6) . . ?
C6 C1 H00Q 119.0 . . ?
C1 C2 H00W 120.7 . . ?
C1 C2 C3 118.5(6) . . ?
C3 C2 H00W 120.7 . . ?
C2 C3 H015 119.8 . . ?
C4 C3 C2 120.5(6) . . ?
C4 C3 H015 119.8 . . ?
C3 C4 H019 119.1 . . ?
C3 C4 C5 121.8(6) . . ?
C5 C4 H019 119.1 . . ?
C4 C5 N1 119.3(5) . . ?
C4 C5 C6 117.7(5) . . ?
C6 C5 N1 123.0(5) . . ?
C1 C6 C5 119.3(6) . . ?
C1 C6 C7 117.8(5) . . ?
C5 C6 C7 122.6(5) . . ?
O1 C7 C6 112.9(5) . . ?
O2 C7 O1 121.1(5) . . ?
O2 C7 C6 125.9(5) . . ?
O1 C8 H01L 109.5 . . ?
O1 C8 H01M 109.5 . . ?
O1 C8 H01N 109.5 . . ?
H01L C8 H01M 109.5 . . ?
H01L C8 H01N 109.5 . . ?
H01M C8 H01N 109.5 . . ?
S1 C9 H01A 109.5 . . ?
S1 C9 H01B 109.5 . . ?
S1 C9 H01C 109.5 . . ?
H01A C9 H01B 109.5 . . ?
H01A C9 H01C 109.5 . . ?
H01B C9 H01C 109.5 . . ?
C11 C10 H011 119.3 . . ?
C11 C10 C15 121.3(6) . . ?
C15 C10 H011 119.3 . . ?
C10 C11 H016 119.9 . . ?
C10 C11 C12 120.1(6) . . ?
C12 C11 H016 119.9 . . ?
C11 C12 H012 120.3 . . ?
C13 C12 C11 119.5(6) . . ?
C13 C12 H012 120.3 . . ?
C12 C13 H00R 119.9 . . ?
C12 C13 C14 120.2(6) . . ?
C14 C13 H00R 119.9 . . ?
C13 C14 H00T 119.6 . . ?
C13 C14 C15 120.8(6) . . ?
C15 C14 H00T 119.6 . . ?
C10 C15 C14 118.0(6) . . ?
C10 C15 C16 122.0(6) . . ?
C14 C15 C16 119.7(5) . . ?
N2 C16 C15 125.2(5) . . ?
N2 C16 C17 109.3(5) . . ?
C17 C16 C15 124.9(5) . . ?
C16 C17 H00N 126.5 . . ?
C18 C17 C16 106.9(5) . . ?
C18 C17 H00N 126.5 . . ?
N3 C18 C17 107.9(5) . . ?
N3 C18 C19 122.3(6) . . ?
C17 C18 C19 129.8(6) . . ?
C18 C19 H01H 109.5 . . ?
C18 C19 H01I 109.5 . . ?
C18 C19 H01J 109.5 . . ?
H01H C19 H01I 109.5 . . ?
H01H C19 H01J 109.5 . . ?
H01I C19 H01J 109.5 . . ?
C21 C20 H00X 119.4 . . ?
C21 C20 C25 121.1(6) . . ?
C25 C20 H00X 119.4 . . ?
C20 C21 H00U 120.1 . . ?
C20 C21 C22 119.8(7) . . ?
C22 C21 H00U 120.1 . . ?
C21 C22 H00Z 120.0 . . ?
C21 C22 C23 120.1(6) . . ?
C23 C22 H00Z 120.0 . . ?
C22 C23 H01G 120.1 . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 H01G 120.1 . . ?
C23 C24 H010 119.7 . . ?
C23 C24 C25 120.6(6) . . ?
C25 C24 H010 119.7 . . ?
C20 C25 C24 118.5(6) . . ?
C20 C25 C26 120.3(5) . . ?
C24 C25 C26 121.2(6) . . ?
N4 C26 C25 120.9(6) . . ?
N4 C26 C27 110.3(6) . . ?
C27 C26 C25 128.6(6) . . ?
C26 C27 H00L 127.2 . . ?
C28 C27 C26 105.6(6) . . ?
C28 C27 H00L 127.2 . . ?
N5 C28 C27 107.7(6) . . ?
N5 C28 C29 122.2(6) . . ?
C27 C28 C29 130.0(6) . . ?
C28 C29 H00A 109.5 . . ?
C28 C29 H00B 109.5 . . ?
C28 C29 H00C 109.5 . . ?
H00A C29 H00B 109.5 . . ?
H00A C29 H00C 109.5 . . ?
H00B C29 H00C 109.5 . . ?
C31 C30 H018 119.5 . . ?
C35 C30 H018 119.5 . . ?
C35 C30 C31 121.0(7) . . ?
C30 C31 H01O 120.0 . . ?
C30 C31 C32 120.1(7) . . ?
C32 C31 H01O 120.0 . . ?
C31 C32 H01P 120.5 . . ?
C33 C32 C31 119.0(7) . . ?
C33 C32 H01P 120.5 . . ?
C32 C33 H01K 119.3 . . ?
C32 C33 C34 121.3(7) . . ?
C34 C33 H01K 119.3 . . ?
C33 C34 H00Y 120.1 . . ?
C33 C34 C35 119.8(7) . . ?
C35 C34 H00Y 120.1 . . ?
C30 C35 C34 118.8(6) . . ?
C30 C35 C36 121.1(6) . . ?
C34 C35 C36 120.1(6) . . ?
N6 C36 C35 123.6(5) . . ?
N6 C36 C37 109.9(6) . . ?
C37 C36 C35 126.5(6) . . ?
C36 C37 H013 127.1 . . ?
C38 C37 C36 105.8(6) . . ?
C38 C37 H013 127.1 . . ?
N7 C38 C37 108.3(6) . . ?
N7 C38 C39 122.7(6) . . ?
C37 C38 C39 129.0(6) . . ?
C38 C39 H01D 109.5 . . ?
C38 C39 H01E 109.5 . . ?
C38 C39 H01F 109.5 . . ?
H01D C39 H01E 109.5 . . ?
H01D C39 H01F 109.5 . . ?
H01E C39 H01F 109.5 . . ?
N3 B1 N5 109.0(5) . . ?
N3 B1 N7 111.0(5) . . ?
N3 B1 H1 109.4 . . ?
N5 B1 H1 109.4 . . ?
N7 B1 N5 108.6(5) . . ?
N7 B1 H1 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C7 O1 -178.1(4) . . . . ?
Zn1 O2 C7 C6 -1.8(9) . . . . ?
Zn1 N1 C5 C4 137.0(5) . . . . ?
Zn1 N1 C5 C6 -42.5(8) . . . . ?
Zn1 N2 N3 C18 169.4(4) . . . . ?
Zn1 N2 N3 B1 -18.2(7) . . . . ?
Zn1 N2 C16 C15 23.9(11) . . . . ?
Zn1 N2 C16 C17 -164.7(5) . . . . ?
Zn1 N4 N5 C28 -168.2(4) . . . . ?
Zn1 N4 N5 B1 9.2(6) . . . . ?
Zn1 N4 C26 C25 -20.9(10) . . . . ?
Zn1 N4 C26 C27 164.0(5) . . . . ?
Zn1 N6 N7 C38 173.5(4) . . . . ?
Zn1 N6 N7 B1 2.2(7) . . . . ?
Zn1 N6 C36 C35 8.6(10) . . . . ?
Zn1 N6 C36 C37 -171.1(5) . . . . ?
S1 N1 C5 C4 -70.8(7) . . . . ?
S1 N1 C5 C6 109.7(6) . . . . ?
O1 C7 C6 C1 12.9(8) . . . . ?
O1 C7 C6 C5 -173.5(6) . . . . ?
O2 C7 C6 C1 -163.6(6) . . . . ?
O2 C7 C6 C5 9.9(10) . . . . ?
O3 S1 N1 Zn1 114.5(3) . . . . ?
O3 S1 N1 C5 -40.6(5) . . . . ?
O4 S1 N1 Zn1 -14.7(3) . . . . ?
O4 S1 N1 C5 -169.9(4) . . . . ?
N1 C5 C4 C3 175.8(7) . . . . ?
N1 C5 C6 C1 -174.3(6) . . . . ?
N1 C5 C6 C7 12.3(9) . . . . ?
N2 N3 C18 C17 1.2(7) . . . . ?
N2 N3 C18 C19 179.8(6) . . . . ?
N2 N3 B1 N5 -47.0(8) . . . . ?
N2 N3 B1 N7 72.5(7) . . . . ?
N2 C16 C15 C10 38.1(10) . . . . ?
N2 C16 C15 C14 -148.0(6) . . . . ?
N2 C16 C17 C18 -0.7(7) . . . . ?
N3 N2 C16 C15 -170.1(6) . . . . ?
N3 N2 C16 C17 1.4(7) . . . . ?
N3 C18 C17 C16 -0.3(7) . . . . ?
N4 N5 C28 C27 -0.5(7) . . . . ?
N4 N5 C28 C29 -178.3(5) . . . . ?
N4 N5 B1 N3 54.5(7) . . . . ?
N4 N5 B1 N7 -66.5(7) . . . . ?
N4 C26 C27 C28 0.7(7) . . . . ?
N5 N4 C26 C25 174.1(5) . . . . ?
N5 N4 C26 C27 -1.0(7) . . . . ?
N6 N7 C38 C37 0.1(7) . . . . ?
N6 N7 C38 C39 178.4(6) . . . . ?
N6 N7 B1 N3 -61.5(7) . . . . ?
N6 N7 B1 N5 58.3(7) . . . . ?
N6 C36 C37 C38 0.5(7) . . . . ?
N7 N6 C36 C35 179.3(6) . . . . ?
N7 N6 C36 C37 -0.4(7) . . . . ?
N7 C38 C37 C36 -0.3(7) . . . . ?
C1 C2 C3 C4 3.1(11) . . . . ?
C2 C3 C4 C5 0.0(11) . . . . ?
C4 C5 C6 C1 6.1(9) . . . . ?
C4 C5 C6 C7 -167.3(6) . . . . ?
C5 C6 C1 C2 -3.3(10) . . . . ?
C6 C1 C2 C3 -1.4(10) . . . . ?
C6 C5 C4 C3 -4.6(10) . . . . ?
C7 C6 C1 C2 170.5(6) . . . . ?
C8 O1 C7 O2 5.1(9) . . . . ?
C8 O1 C7 C6 -171.6(6) . . . . ?
C9 S1 N1 Zn1 -129.4(3) . . . . ?
C9 S1 N1 C5 75.4(5) . . . . ?
C10 C15 C14 C13 -0.2(10) . . . . ?
C12 C13 C14 C15 0.5(10) . . . . ?
C13 C12 C11 C10 0.8(11) . . . . ?
C14 C13 C12 C11 -0.8(11) . . . . ?
C14 C15 C10 C11 0.2(10) . . . . ?
C15 C10 C11 C12 -0.5(10) . . . . ?
C15 C16 C17 C18 170.8(6) . . . . ?
C16 N2 N3 C18 -1.6(7) . . . . ?
C16 N2 N3 B1 170.8(5) . . . . ?
C16 C15 C10 C11 174.2(6) . . . . ?
C16 C15 C14 C13 -174.3(6) . . . . ?
C17 C16 C15 C10 -132.1(7) . . . . ?
C17 C16 C15 C14 41.8(9) . . . . ?
C18 N3 B1 N5 123.8(6) . . . . ?
C18 N3 B1 N7 -116.6(7) . . . . ?
C19 C18 C17 C16 -178.7(7) . . . . ?
C20 C21 C22 C23 2.4(10) . . . . ?
C20 C25 C24 C23 1.3(10) . . . . ?
C20 C25 C26 N4 -47.7(9) . . . . ?
C20 C25 C26 C27 126.3(7) . . . . ?
C21 C22 C23 C24 -0.7(11) . . . . ?
C22 C21 C20 C25 -2.3(10) . . . . ?
C24 C25 C20 C21 0.4(10) . . . . ?
C24 C25 C26 N4 134.0(7) . . . . ?
C24 C25 C26 C27 -52.0(10) . . . . ?
C25 C24 C23 C22 -1.2(10) . . . . ?
C25 C26 C27 C28 -173.9(6) . . . . ?
C26 N4 N5 C28 0.9(6) . . . . ?
C26 N4 N5 B1 178.3(5) . . . . ?
C26 C25 C20 C21 -177.9(6) . . . . ?
C26 C25 C24 C23 179.7(6) . . . . ?
C26 C27 C28 N5 -0.1(7) . . . . ?
C26 C27 C28 C29 177.5(6) . . . . ?
C28 N5 B1 N3 -128.6(6) . . . . ?
C28 N5 B1 N7 110.4(7) . . . . ?
C30 C31 C32 C33 -1.5(10) . . . . ?
C30 C35 C34 C33 -3.0(9) . . . . ?
C30 C35 C36 N6 43.9(9) . . . . ?
C30 C35 C36 C37 -136.4(7) . . . . ?
C34 C33 C32 C31 1.1(10) . . . . ?
C34 C35 C30 C31 2.6(9) . . . . ?
C34 C35 C36 N6 -136.4(6) . . . . ?
C34 C35 C36 C37 43.2(9) . . . . ?
C35 C30 C31 C32 -0.4(10) . . . . ?
C35 C34 C33 C32 1.2(10) . . . . ?
C35 C36 C37 C38 -179.3(6) . . . . ?
C36 N6 N7 C38 0.2(7) . . . . ?
C36 N6 N7 B1 -171.1(5) . . . . ?
C36 C35 C30 C31 -177.7(6) . . . . ?
C36 C35 C34 C33 177.3(6) . . . . ?
C38 N7 B1 N3 129.1(6) . . . . ?
C38 N7 B1 N5 -111.1(7) . . . . ?
C39 C38 C37 C36 -178.5(7) . . . . ?
B1 N3 C18 C17 -170.5(6) . . . . ?
B1 N3 C18 C19 8.0(10) . . . . ?
B1 N5 C28 C27 -177.6(6) . . . . ?
B1 N5 C28 C29 4.6(10) . . . . ?
B1 N7 C38 C37 170.3(6) . . . . ?
B1 N7 C38 C39 -11.4(10) . . . . ?

_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_mkj229_a
_audit_block_doi                 10.5517/ccdc.csd.cc292qdj
_database_code_depnum_ccdc_archive 'CCDC 2117777'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-05-10
_audit_creation_method           
;
Olex2 1.3
(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         'C40 H37 B N8 O2 Zn, 0.268(H2 O)'
_chemical_formula_sum            'C40 H37 B N8 O2.29 Zn'
_chemical_formula_weight         742.63
_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'
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                   12.7201(5)
_cell_length_b                   22.4184(9)
_cell_length_c                   13.4325(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.4160(10)
_cell_angle_gamma                90
_cell_volume                     3589.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.7104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1195 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.9547.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1545
_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  0.0628
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            55492
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_min         2.433
_diffrn_ambient_temperature      100.0
_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 0.997
_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                6124
_reflns_number_total             7360
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.084
_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)+(0.0209P)²+6.8419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Sof(O1)=Sof(H1A)=Sof(H1B)=FVAR(1)
3.a Free rotating group:
 O1(H1A,H1B)
3.b Ternary CH refined with riding coordinates:
 B01E(H01I)
3.c Secondary CH2 refined with riding coordinates:
 C01D(H01G,H01H), C01F(H01J,H01K)
3.d Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00J(H00J), C00L(H00L), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C015(H015), C016(H016),
 C018(H018), C01A(H01D), C01B(H01E), C01C(H01F)
3.e Idealised Me refined as rotating group:
 C00K(H00A,H00B,H00C), C00U(H00D,H00E,H00F), C017(H01A,H01B,H01C)
3.f Idealised tetrahedral OH refined as rotating group:
 O00R(H00R)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.34784(2) 0.43006(2) 0.63881(2) 0.01816(9) Uani 1 1 d . . . . .
N6 N 0.27888(18) 0.40983(10) 0.41340(17) 0.0193(5) Uani 1 1 d . . . . .
N7 N 0.23945(18) 0.49667(10) 0.57204(17) 0.0195(5) Uani 1 1 d . . . . .
N8 N 0.16047(18) 0.48070(10) 0.47610(17) 0.0193(5) Uani 1 1 d . . . . .
N5 N 0.37408(18) 0.40777(10) 0.50223(17) 0.0196(5) Uani 1 1 d . . . . .
N4 N 0.15245(18) 0.36956(10) 0.50625(16) 0.0188(5) Uani 1 1 d . . . . .
N3 N 0.21723(18) 0.37244(10) 0.61240(17) 0.0200(5) Uani 1 1 d . . . . .
N2 N 0.48098(19) 0.43421(11) 0.76228(17) 0.0253(5) Uani 1 1 d . . . . .
O2 O 0.9665(2) 0.33212(12) 1.10955(19) 0.0486(7) Uani 1 1 d . . . . .
N1 N 0.6471(2) 0.47182(11) 0.87049(19) 0.0303(6) Uani 1 1 d . . . . .
C39 C 0.0916(2) 0.52763(12) 0.4368(2) 0.0201(5) Uani 1 1 d . . . . .
C27 C 0.4594(2) 0.39302(11) 0.4704(2) 0.0195(5) Uani 1 1 d . . . . .
C29 C 0.3054(2) 0.39688(12) 0.3262(2) 0.0217(6) Uani 1 1 d . . . . .
C37 C 0.2178(2) 0.55299(12) 0.5918(2) 0.0198(6) Uani 1 1 d . . . . .
C26 C 0.5741(2) 0.38580(12) 0.5478(2) 0.0201(5) Uani 1 1 d . . . . .
C38 C 0.1260(2) 0.57430(12) 0.5079(2) 0.0214(5) Uani 1 1 d . . . . .
H00G H 0.093819 0.612989 0.500997 0.026 Uiso 1 1 calc R U . . .
C36 C 0.2828(2) 0.58229(13) 0.6932(2) 0.0231(6) Uani 1 1 d . . . . .
C28 C 0.4194(2) 0.38568(12) 0.3603(2) 0.0222(6) Uani 1 1 d . . . . .
H00I H 0.462028 0.375105 0.317282 0.027 Uiso 1 1 calc R U . . .
C18 C 0.1009(2) 0.29415(13) 0.5856(2) 0.0236(6) Uani 1 1 d . . . . .
H00J H 0.063851 0.259677 0.598134 0.028 Uiso 1 1 calc R U . . .
C40 C -0.0042(2) 0.52563(13) 0.3337(2) 0.0259(6) Uani 1 1 d . . . . .
H00A H 0.024192 0.517958 0.275838 0.039 Uiso 1 1 calc R U . . .
H00B H -0.043814 0.563935 0.321663 0.039 Uiso 1 1 calc R U . . .
H00C H -0.055950 0.493691 0.335940 0.039 Uiso 1 1 calc R U . . .
C21 C 0.6331(2) 0.43418(13) 0.6058(2) 0.0233(6) Uani 1 1 d . . . . .
H00L H 0.599961 0.472724 0.594260 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2320(2) 0.31944(13) 0.7772(2) 0.0220(6) Uani 1 1 d . . . . .
C17 C 0.1846(2) 0.32700(12) 0.6607(2) 0.0203(5) Uani 1 1 d . . . . .
C25 C 0.6243(2) 0.32968(13) 0.5649(2) 0.0275(6) Uani 1 1 d . . . . .
H00O H 0.584962 0.296313 0.525790 0.033 Uiso 1 1 calc R U . . .
C22 C 0.7393(2) 0.42667(14) 0.6800(2) 0.0268(6) Uani 1 1 d . . . . .
H00P H 0.778639 0.459888 0.719674 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7886(2) 0.37068(14) 0.6967(2) 0.0290(7) Uani 1 1 d . . . . .
H00Q H 0.861554 0.365520 0.747803 0.035 Uiso 1 1 calc R U . . .
O1 O 0.8545(2) 0.45836(13) 1.0111(3) 0.0720(9) Uani 1 1 d . . . . .
H00R H 0.795353 0.472099 0.966363 0.108 Uiso 1 1 calc R U . . .
C35 C 0.3091(2) 0.64261(13) 0.6966(2) 0.0266(6) Uani 1 1 d . . . . .
H00S H 0.285013 0.665693 0.633352 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5456(2) 0.38651(13) 0.8122(2) 0.0259(6) Uani 1 1 d . . . . .
C30 C 0.2209(3) 0.39743(14) 0.2161(2) 0.0298(7) Uani 1 1 d . . . . .
H00D H 0.157599 0.371662 0.212978 0.045 Uiso 1 1 calc R U . . .
H00E H 0.255744 0.382715 0.166234 0.045 Uiso 1 1 calc R U . . .
H00F H 0.193999 0.438262 0.196797 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0828(2) 0.32199(12) 0.4895(2) 0.0219(6) Uani 1 1 d . . . . .
C31 C 0.3166(3) 0.54972(14) 0.7874(2) 0.0304(7) Uani 1 1 d . . . . .
H00W H 0.296307 0.508870 0.786269 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2564(2) 0.36870(13) 0.8447(2) 0.0269(6) Uani 1 1 d . . . . .
H00X H 0.243484 0.407768 0.815557 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2518(2) 0.26246(13) 0.8215(2) 0.0266(6) Uani 1 1 d . . . . .
H00Y H 0.235686 0.228470 0.776421 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2950(2) 0.25503(14) 0.9309(2) 0.0308(7) Uani 1 1 d . . . . .
H00Z H 0.308439 0.216061 0.960428 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5485(2) 0.48291(13) 0.8010(2) 0.0272(6) Uani 1 1 d . . . . .
H010 H 0.524578 0.522345 0.778295 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5232(3) 0.32615(13) 0.8049(2) 0.0290(7) Uani 1 1 d . . . . .
H011 H 0.453581 0.310721 0.759175 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3711(3) 0.66923(15) 0.7935(3) 0.0349(7) Uani 1 1 d . . . . .
H012 H 0.389392 0.710408 0.795875 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2995(3) 0.36127(15) 0.9540(2) 0.0339(7) Uani 1 1 d . . . . .
H013 H 0.315961 0.395105 0.999406 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6490(2) 0.40854(14) 0.8793(2) 0.0282(6) Uani 1 1 d . . . . .
C13 C 0.3184(3) 0.30427(14) 0.9968(2) 0.0317(7) Uani 1 1 d . . . . .
H015 H 0.347533 0.299097 1.071698 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7315(3) 0.32228(14) 0.6388(2) 0.0322(7) Uani 1 1 d . . . . .
H016 H 0.765649 0.283994 0.649642 0.039 Uiso 1 1 calc R U . . .
C20 C 0.0018(2) 0.30603(13) 0.3818(2) 0.0281(6) Uani 1 1 d . . . . .
H01A H -0.050007 0.339339 0.353752 0.042 Uiso 1 1 calc R U . . .
H01B H -0.040791 0.270518 0.387363 0.042 Uiso 1 1 calc R U . . .
H01C H 0.043070 0.297775 0.333914 0.042 Uiso 1 1 calc R U . . .
C2 C 0.6082(3) 0.28900(15) 0.8681(2) 0.0351(7) Uani 1 1 d . . . . .
H018 H 0.594851 0.247248 0.866505 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7363(3) 0.37255(15) 0.9417(2) 0.0335(7) Uani 1 1 d . . . . .
C32 C 0.3795(3) 0.57624(15) 0.8830(2) 0.0356(7) Uani 1 1 d . . . . .
H01D H 0.404481 0.553271 0.946409 0.043 Uiso 1 1 calc R U . . .
C1 C 0.7124(3) 0.31085(15) 0.9339(2) 0.0373(8) Uani 1 1 d . . . . .
H01E H 0.768151 0.283584 0.974248 0.045 Uiso 1 1 calc R U . . .
C33 C 0.4057(3) 0.63587(16) 0.8857(2) 0.0367(8) Uani 1 1 d . . . . .
H01F H 0.447805 0.654204 0.951263 0.044 Uiso 1 1 calc R U . . .
C9 C 0.8839(3) 0.37017(18) 1.1291(3) 0.0463(9) Uani 1 1 d . . . . .
H01G H 0.917133 0.400617 1.184538 0.056 Uiso 1 1 calc R U . . .
H01H H 0.824098 0.347739 1.144228 0.056 Uiso 1 1 calc R U . . .
B1 B 0.1642(3) 0.41830(14) 0.4278(2) 0.0206(6) Uani 1 1 d . . . . .
H01I H 0.101991 0.414391 0.357779 0.025 Uiso 1 1 calc R U . . .
C10 C 0.9517(3) 0.36138(19) 1.0098(3) 0.0478(9) Uani 1 1 d . . . . .
H01J H 0.934511 0.333528 0.949032 0.057 Uiso 1 1 calc R U . . .
H01K H 1.014719 0.388047 1.012565 0.057 Uiso 1 1 calc R U . . .
C8 C 0.8463(3) 0.39546(17) 1.0151(3) 0.0434(9) Uani 1 1 d . . . . .
O3 O 0.0388(7) 0.5208(4) 0.1177(6) 0.034(3) Uani 0.268(7) 1 d G . P . .
H1A H 0.067743 0.533133 0.071481 0.051 Uiso 0.268(7) 1 d G U P . .
H1B H -0.005151 0.491586 0.086108 0.051 Uiso 0.268(7) 1 d G U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N7 2.018(2) . ?
Zn1 N5 2.038(2) . ?
Zn1 N3 2.036(2) . ?
Zn1 N2 1.915(2) . ?
N6 N5 1.373(3) . ?
N6 C29 1.358(3) . ?
N6 B1 1.548(4) . ?
N7 N8 1.377(3) . ?
N7 C37 1.338(3) . ?
N8 C39 1.352(3) . ?
N8 B1 1.550(4) . ?
N5 C27 1.339(3) . ?
N4 N3 1.377(3) . ?
N4 C19 1.354(3) . ?
N4 B1 1.561(4) . ?
N3 C17 1.348(3) . ?
N2 C4 1.373(4) . ?
N2 C5 1.374(4) . ?
O2 C9 1.446(4) . ?
O2 C10 1.444(4) . ?
N1 C5 1.300(4) . ?
N1 C6 1.423(4) . ?
C39 C38 1.381(4) . ?
C39 C40 1.493(4) . ?
C27 C26 1.476(4) . ?
C27 C28 1.396(4) . ?
C29 C28 1.383(4) . ?
C29 C30 1.495(4) . ?
C37 C38 1.393(4) . ?
C37 C36 1.478(4) . ?
C26 C21 1.392(4) . ?
C26 C25 1.393(4) . ?
C38 H00G 0.9500 . ?
C36 C35 1.390(4) . ?
C36 C31 1.393(4) . ?
C28 H00I 0.9500 . ?
C18 H00J 0.9500 . ?
C18 C17 1.394(4) . ?
C18 C19 1.380(4) . ?
C40 H00A 0.9800 . ?
C40 H00B 0.9800 . ?
C40 H00C 0.9800 . ?
C21 H00L 0.9500 . ?
C21 C22 1.381(4) . ?
C16 C17 1.478(4) . ?
C16 C11 1.394(4) . ?
C16 C15 1.394(4) . ?
C25 H00O 0.9500 . ?
C25 C24 1.389(4) . ?
C22 H00P 0.9500 . ?
C22 C23 1.386(4) . ?
C23 H00Q 0.9500 . ?
C23 C24 1.384(4) . ?
O1 H00R 0.8400 . ?
O1 C8 1.416(5) . ?
C35 H00S 0.9500 . ?
C35 C34 1.398(4) . ?
C4 C3 1.379(4) . ?
C4 C6 1.399(4) . ?
C30 H00D 0.9800 . ?
C30 H00E 0.9800 . ?
C30 H00F 0.9800 . ?
C19 C20 1.497(4) . ?
C31 H00W 0.9500 . ?
C31 C32 1.388(4) . ?
C11 H00X 0.9500 . ?
C11 C12 1.386(4) . ?
C15 H00Y 0.9500 . ?
C15 C14 1.388(4) . ?
C14 H00Z 0.9500 . ?
C14 C13 1.381(4) . ?
C5 H010 0.9500 . ?
C3 H011 0.9500 . ?
C3 C2 1.393(4) . ?
C34 H012 0.9500 . ?
C34 C33 1.381(5) . ?
C12 H013 0.9500 . ?
C12 C13 1.388(4) . ?
C6 C7 1.392(4) . ?
C13 H015 0.9500 . ?
C24 H016 0.9500 . ?
C20 H01A 0.9800 . ?
C20 H01B 0.9800 . ?
C20 H01C 0.9800 . ?
C2 H018 0.9500 . ?
C2 C1 1.400(5) . ?
C7 C1 1.412(5) . ?
C7 C8 1.494(5) . ?
C32 H01D 0.9500 . ?
C32 C33 1.375(5) . ?
C1 H01E 0.9500 . ?
C33 H01F 0.9500 . ?
C9 H01G 0.9900 . ?
C9 H01H 0.9900 . ?
C9 C8 1.544(5) . ?
B1 H01I 1.0000 . ?
C10 H01J 0.9900 . ?
C10 H01K 0.9900 . ?
C10 C8 1.566(5) . ?
O3 H1A 0.8699 . ?
O3 H1B 0.8699 . ?

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
N7 Zn1 N5 94.73(9) . . ?
N7 Zn1 N3 90.15(9) . . ?
N3 Zn1 N5 93.88(9) . . ?
N2 Zn1 N7 127.55(10) . . ?
N2 Zn1 N5 114.74(9) . . ?
N2 Zn1 N3 127.10(10) . . ?
N5 N6 B1 118.6(2) . . ?
C29 N6 N5 109.5(2) . . ?
C29 N6 B1 131.4(2) . . ?
N8 N7 Zn1 112.70(16) . . ?
C37 N7 Zn1 140.01(19) . . ?
C37 N7 N8 107.3(2) . . ?
N7 N8 B1 120.5(2) . . ?
C39 N8 N7 108.9(2) . . ?
C39 N8 B1 130.5(2) . . ?
N6 N5 Zn1 113.73(16) . . ?
C27 N5 Zn1 138.87(18) . . ?
C27 N5 N6 107.4(2) . . ?
N3 N4 B1 120.2(2) . . ?
C19 N4 N3 109.2(2) . . ?
C19 N4 B1 130.6(2) . . ?
N4 N3 Zn1 111.55(16) . . ?
C17 N3 Zn1 139.90(19) . . ?
C17 N3 N4 106.8(2) . . ?
C4 N2 Zn1 125.7(2) . . ?
C4 N2 C5 104.2(2) . . ?
C5 N2 Zn1 127.8(2) . . ?
C10 O2 C9 91.9(2) . . ?
C5 N1 C6 103.6(2) . . ?
N8 C39 C38 108.3(2) . . ?
N8 C39 C40 123.1(2) . . ?
C38 C39 C40 128.6(3) . . ?
N5 C27 C26 121.0(2) . . ?
N5 C27 C28 109.3(2) . . ?
C28 C27 C26 129.7(2) . . ?
N6 C29 C28 107.5(2) . . ?
N6 C29 C30 122.9(2) . . ?
C28 C29 C30 129.6(2) . . ?
N7 C37 C38 109.6(2) . . ?
N7 C37 C36 120.9(2) . . ?
C38 C37 C36 129.4(2) . . ?
C21 C26 C27 121.1(2) . . ?
C21 C26 C25 119.0(3) . . ?
C25 C26 C27 119.9(2) . . ?
C39 C38 C37 105.9(2) . . ?
C39 C38 H00G 127.1 . . ?
C37 C38 H00G 127.1 . . ?
C35 C36 C37 120.9(3) . . ?
C35 C36 C31 119.0(3) . . ?
C31 C36 C37 120.1(3) . . ?
C27 C28 H00I 126.8 . . ?
C29 C28 C27 106.3(2) . . ?
C29 C28 H00I 126.8 . . ?
C17 C18 H00J 127.1 . . ?
C19 C18 H00J 127.1 . . ?
C19 C18 C17 105.9(2) . . ?
C39 C40 H00A 109.5 . . ?
C39 C40 H00B 109.5 . . ?
C39 C40 H00C 109.5 . . ?
H00A C40 H00B 109.5 . . ?
H00A C40 H00C 109.5 . . ?
H00B C40 H00C 109.5 . . ?
C26 C21 H00L 119.7 . . ?
C22 C21 C26 120.6(3) . . ?
C22 C21 H00L 119.7 . . ?
C11 C16 C17 120.9(2) . . ?
C11 C16 C15 118.8(3) . . ?
C15 C16 C17 120.2(3) . . ?
N3 C17 C18 109.7(2) . . ?
N3 C17 C16 121.1(2) . . ?
C18 C17 C16 129.2(2) . . ?
C26 C25 H00O 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H00O 119.8 . . ?
C21 C22 H00P 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C23 C22 H00P 120.0 . . ?
C22 C23 H00Q 120.0 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H00Q 120.0 . . ?
C8 O1 H00R 109.5 . . ?
C36 C35 H00S 120.1 . . ?
C36 C35 C34 119.8(3) . . ?
C34 C35 H00S 120.1 . . ?
N2 C4 C3 131.0(3) . . ?
N2 C4 C6 107.9(3) . . ?
C3 C4 C6 121.1(3) . . ?
C29 C30 H00D 109.5 . . ?
C29 C30 H00E 109.5 . . ?
C29 C30 H00F 109.5 . . ?
H00D C30 H00E 109.5 . . ?
H00D C30 H00F 109.5 . . ?
H00E C30 H00F 109.5 . . ?
N4 C19 C18 108.3(2) . . ?
N4 C19 C20 122.6(2) . . ?
C18 C19 C20 129.0(3) . . ?
C36 C31 H00W 119.6 . . ?
C32 C31 C36 120.8(3) . . ?
C32 C31 H00W 119.6 . . ?
C16 C11 H00X 119.7 . . ?
C12 C11 C16 120.7(3) . . ?
C12 C11 H00X 119.7 . . ?
C16 C15 H00Y 119.7 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H00Y 119.7 . . ?
C15 C14 H00Z 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H00Z 120.0 . . ?
N2 C5 H010 122.0 . . ?
N1 C5 N2 116.0(3) . . ?
N1 C5 H010 122.0 . . ?
C4 C3 H011 121.7 . . ?
C4 C3 C2 116.5(3) . . ?
C2 C3 H011 121.7 . . ?
C35 C34 H012 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H012 119.9 . . ?
C11 C12 H013 120.1 . . ?
C11 C12 C13 119.8(3) . . ?
C13 C12 H013 120.1 . . ?
C4 C6 N1 108.3(3) . . ?
C7 C6 N1 127.9(3) . . ?
C7 C6 C4 123.8(3) . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H015 119.9 . . ?
C12 C13 H015 119.9 . . ?
C25 C24 H016 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H016 120.0 . . ?
C19 C20 H01A 109.5 . . ?
C19 C20 H01B 109.5 . . ?
C19 C20 H01C 109.5 . . ?
H01A C20 H01B 109.5 . . ?
H01A C20 H01C 109.5 . . ?
H01B C20 H01C 109.5 . . ?
C3 C2 H018 118.8 . . ?
C3 C2 C1 122.5(3) . . ?
C1 C2 H018 118.8 . . ?
C6 C7 C1 114.6(3) . . ?
C6 C7 C8 124.4(3) . . ?
C1 C7 C8 120.9(3) . . ?
C31 C32 H01D 120.1 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H01D 120.1 . . ?
C2 C1 C7 121.4(3) . . ?
C2 C1 H01E 119.3 . . ?
C7 C1 H01E 119.3 . . ?
C34 C33 H01F 119.9 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H01F 119.9 . . ?
O2 C9 H01G 113.3 . . ?
O2 C9 H01H 113.3 . . ?
O2 C9 C8 91.7(3) . . ?
H01G C9 H01H 110.7 . . ?
C8 C9 H01G 113.3 . . ?
C8 C9 H01H 113.3 . . ?
N6 B1 N8 109.3(2) . . ?
N6 B1 N4 108.4(2) . . ?
N6 B1 H01I 110.0 . . ?
N8 B1 N4 109.0(2) . . ?
N8 B1 H01I 110.0 . . ?
N4 B1 H01I 110.0 . . ?
O2 C10 H01J 113.5 . . ?
O2 C10 H01K 113.5 . . ?
O2 C10 C8 90.9(3) . . ?
H01J C10 H01K 110.8 . . ?
C8 C10 H01J 113.5 . . ?
C8 C10 H01K 113.5 . . ?
O1 C8 C7 112.4(3) . . ?
O1 C8 C9 113.7(3) . . ?
O1 C8 C10 114.1(3) . . ?
C7 C8 C9 115.0(3) . . ?
C7 C8 C10 115.0(3) . . ?
C9 C8 C10 83.8(2) . . ?
H1A O3 H1B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N7 N8 C39 -179.88(16) . . . . ?
Zn1 N7 N8 B1 -2.7(3) . . . . ?
Zn1 N7 C37 C38 179.8(2) . . . . ?
Zn1 N7 C37 C36 -3.6(4) . . . . ?
Zn1 N5 C27 C26 4.1(4) . . . . ?
Zn1 N5 C27 C28 -176.9(2) . . . . ?
Zn1 N3 C17 C18 -161.4(2) . . . . ?
Zn1 N3 C17 C16 21.7(4) . . . . ?
Zn1 N2 C4 C3 -15.8(4) . . . . ?
Zn1 N2 C4 C6 164.19(19) . . . . ?
Zn1 N2 C5 N1 -164.5(2) . . . . ?
N6 N5 C27 C26 -178.7(2) . . . . ?
N6 N5 C27 C28 0.2(3) . . . . ?
N6 C29 C28 C27 -0.5(3) . . . . ?
N7 N8 C39 C38 -0.1(3) . . . . ?
N7 N8 C39 C40 -179.7(2) . . . . ?
N7 N8 B1 N6 -58.0(3) . . . . ?
N7 N8 B1 N4 60.2(3) . . . . ?
N7 C37 C38 C39 1.1(3) . . . . ?
N7 C37 C36 C35 144.1(3) . . . . ?
N7 C37 C36 C31 -37.2(4) . . . . ?
N8 N7 C37 C38 -1.1(3) . . . . ?
N8 N7 C37 C36 175.5(2) . . . . ?
N8 C39 C38 C37 -0.6(3) . . . . ?
N5 N6 C29 C28 0.7(3) . . . . ?
N5 N6 C29 C30 -177.8(2) . . . . ?
N5 N6 B1 N8 65.4(3) . . . . ?
N5 N6 B1 N4 -53.3(3) . . . . ?
N5 C27 C26 C21 -66.1(3) . . . . ?
N5 C27 C26 C25 113.0(3) . . . . ?
N5 C27 C28 C29 0.2(3) . . . . ?
N4 N3 C17 C18 1.3(3) . . . . ?
N4 N3 C17 C16 -175.7(2) . . . . ?
N3 N4 C19 C18 1.0(3) . . . . ?
N3 N4 C19 C20 -179.5(2) . . . . ?
N3 N4 B1 N6 70.6(3) . . . . ?
N3 N4 B1 N8 -48.3(3) . . . . ?
N2 C4 C3 C2 -179.5(3) . . . . ?
N2 C4 C6 N1 0.4(3) . . . . ?
N2 C4 C6 C7 -179.2(3) . . . . ?
O2 C9 C8 O1 -123.2(3) . . . . ?
O2 C9 C8 C7 105.2(3) . . . . ?
O2 C9 C8 C10 -9.5(3) . . . . ?
O2 C10 C8 O1 122.8(3) . . . . ?
O2 C10 C8 C7 -105.2(3) . . . . ?
O2 C10 C8 C9 9.5(3) . . . . ?
N1 C6 C7 C1 179.5(3) . . . . ?
N1 C6 C7 C8 1.6(5) . . . . ?
C39 N8 B1 N6 118.4(3) . . . . ?
C39 N8 B1 N4 -123.3(3) . . . . ?
C27 C26 C21 C22 178.3(2) . . . . ?
C27 C26 C25 C24 -179.0(3) . . . . ?
C29 N6 N5 Zn1 177.40(17) . . . . ?
C29 N6 N5 C27 -0.6(3) . . . . ?
C29 N6 B1 N8 -123.3(3) . . . . ?
C29 N6 B1 N4 118.1(3) . . . . ?
C37 N7 N8 C39 0.8(3) . . . . ?
C37 N7 N8 B1 177.9(2) . . . . ?
C37 C36 C35 C34 -179.7(3) . . . . ?
C37 C36 C31 C32 178.7(3) . . . . ?
C26 C27 C28 C29 179.0(3) . . . . ?
C26 C21 C22 C23 0.6(4) . . . . ?
C26 C25 C24 C23 0.6(4) . . . . ?
C38 C37 C36 C35 -40.0(4) . . . . ?
C38 C37 C36 C31 138.7(3) . . . . ?
C36 C37 C38 C39 -175.2(3) . . . . ?
C36 C35 C34 C33 -0.3(4) . . . . ?
C36 C31 C32 C33 2.3(5) . . . . ?
C28 C27 C26 C21 115.2(3) . . . . ?
C28 C27 C26 C25 -65.8(4) . . . . ?
C40 C39 C38 C37 179.0(3) . . . . ?
C21 C26 C25 C24 0.1(4) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C16 C11 C12 C13 -0.1(5) . . . . ?
C16 C15 C14 C13 0.1(4) . . . . ?
C17 C18 C19 N4 -0.2(3) . . . . ?
C17 C18 C19 C20 -179.7(3) . . . . ?
C17 C16 C11 C12 179.2(3) . . . . ?
C17 C16 C15 C14 -179.2(3) . . . . ?
C25 C26 C21 C22 -0.7(4) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C35 C36 C31 C32 -2.6(4) . . . . ?
C35 C34 C33 C32 0.0(5) . . . . ?
C4 N2 C5 N1 -1.1(3) . . . . ?
C4 C3 C2 C1 -1.7(4) . . . . ?
C4 C6 C7 C1 -1.0(4) . . . . ?
C4 C6 C7 C8 -178.8(3) . . . . ?
C30 C29 C28 C27 177.9(3) . . . . ?
C19 N4 N3 Zn1 166.69(17) . . . . ?
C19 N4 N3 C17 -1.4(3) . . . . ?
C19 N4 B1 N6 -111.8(3) . . . . ?
C19 N4 B1 N8 129.3(3) . . . . ?
C19 C18 C17 N3 -0.7(3) . . . . ?
C19 C18 C17 C16 175.9(3) . . . . ?
C31 C36 C35 C34 1.6(4) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C11 C16 C17 N3 36.9(4) . . . . ?
C11 C16 C17 C18 -139.4(3) . . . . ?
C11 C16 C15 C14 0.1(4) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C15 C16 C17 N3 -143.8(3) . . . . ?
C15 C16 C17 C18 39.9(4) . . . . ?
C15 C16 C11 C12 -0.2(4) . . . . ?
C15 C14 C13 C12 -0.4(5) . . . . ?
C5 N2 C4 C3 -179.6(3) . . . . ?
C5 N2 C4 C6 0.3(3) . . . . ?
C5 N1 C6 C4 -1.0(3) . . . . ?
C5 N1 C6 C7 178.6(3) . . . . ?
C3 C4 C6 N1 -179.6(3) . . . . ?
C3 C4 C6 C7 0.8(4) . . . . ?
C3 C2 C1 C7 1.5(5) . . . . ?
C6 N1 C5 N2 1.3(3) . . . . ?
C6 C4 C3 C2 0.6(4) . . . . ?
C6 C7 C1 C2 -0.2(4) . . . . ?
C6 C7 C8 O1 -2.6(5) . . . . ?
C6 C7 C8 C9 129.7(3) . . . . ?
C6 C7 C8 C10 -135.4(3) . . . . ?
C1 C7 C8 O1 179.6(3) . . . . ?
C1 C7 C8 C9 -48.1(4) . . . . ?
C1 C7 C8 C10 46.9(4) . . . . ?
C9 O2 C10 C8 -10.1(3) . . . . ?
B1 N6 N5 Zn1 -9.5(3) . . . . ?
B1 N6 N5 C27 172.6(2) . . . . ?
B1 N6 C29 C28 -171.3(3) . . . . ?
B1 N6 C29 C30 10.2(4) . . . . ?
B1 N8 C39 C38 -176.9(2) . . . . ?
B1 N8 C39 C40 3.5(4) . . . . ?
B1 N4 N3 Zn1 -15.3(3) . . . . ?
B1 N4 N3 C17 176.6(2) . . . . ?
B1 N4 C19 C18 -176.8(2) . . . . ?
B1 N4 C19 C20 2.7(4) . . . . ?
C10 O2 C9 C8 10.3(3) . . . . ?
C8 C7 C1 C2 177.8(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_monoc_sq
_audit_block_doi                 10.5517/ccdc.csd.cc292q48
_database_code_depnum_ccdc_archive 'CCDC 2117769'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-08-27
_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 N9 O2 Zn'
_chemical_formula_sum            'C38 H34 B N9 O2 Zn'
_chemical_formula_weight         724.92
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.7054(13)
_cell_length_b                   12.3535(7)
_cell_length_c                   25.1484(14)
_cell_angle_alpha                90
_cell_angle_beta                 107.2460(10)
_cell_angle_gamma                90
_cell_volume                     7330.2(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9187
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.4602
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0998 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.9377.
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    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_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  0.0526
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45312
_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         26.414
_diffrn_reflns_theta_min         1.696
_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 CCD'
_diffrn_measurement_method       'φ and ω 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                6487
_reflns_number_total             7531
_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       'APEX2 v2013.6-2 (Bruker, 2013)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7531
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+19.5391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0971
_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. Rigid bond restraints
 C01F, C01E, C018, C010, C016, C01D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C01F \\sim C01E \\sim C018 \\sim C010 \\sim C016 \\sim C01D: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C016) = Uanis(C01F) = Uanis(C01D) = Uanis(C01E) = Uanis(C018) =
Uanis(C010)
4. Rigid body (RIGU) restrains
 C018, C010, C016, C01D, C01F, C01E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 B01A(H01A)
5.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00L(H00L), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00X(H00X), C00Y(H00Y), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C019(H019), C01B(H01B),
 C01D(H01D), C01E(H01E), C01F(H01F)
5.c Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00C), C00W(H00D,H00E,H00G), C00Z(H00H,H00I,H00J), C01H(H01C,
 H01G,H01H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65488(2) 0.34841(2) 0.59540(2) 0.01892(8) Uani 1 1 d . . . . .
O1 O 0.62992(7) 0.38678(16) 0.68239(7) 0.0361(4) Uani 1 1 d . . . . .
O2 O 0.57506(8) 0.3678(2) 0.73868(8) 0.0581(7) Uani 1 1 d . . . . .
N1 N 0.63103(9) 0.02482(18) 0.60243(10) 0.0413(6) Uani 1 1 d . . . . .
N2 N 0.65034(8) 0.11508(17) 0.58713(9) 0.0315(5) Uani 1 1 d . . . . .
N3 N 0.63841(7) 0.20127(16) 0.61539(8) 0.0256(4) Uani 1 1 d . . . . .
N4 N 0.66495(7) 0.35133(14) 0.51526(7) 0.0187(4) Uani 1 1 d . . . . .
N5 N 0.69570(7) 0.44083(14) 0.50901(7) 0.0197(4) Uani 1 1 d . . . . .
N6 N 0.73259(7) 0.41406(15) 0.63149(7) 0.0207(4) Uani 1 1 d . . . . .
N7 N 0.74061(7) 0.50963(15) 0.60684(7) 0.0205(4) Uani 1 1 d . . . . .
N8 N 0.61017(7) 0.48970(14) 0.57172(7) 0.0183(4) Uani 1 1 d . . . . .
N9 N 0.64138(7) 0.56654(14) 0.55392(7) 0.0186(4) Uani 1 1 d . . . . .
C1 C 0.56334(11) 0.1471(3) 0.72065(12) 0.0491(3) Uani 1 1 d . U . . .
H01D H 0.548691 0.177791 0.748180 0.059 Uiso 1 1 calc R U . . .
C2 C 0.55644(10) 0.0358(3) 0.70920(12) 0.0491(3) Uani 1 1 d . U . . .
H01F H 0.536604 -0.006538 0.728865 0.059 Uiso 1 1 calc R U . . .
C3 C 0.57716(10) -0.0134(3) 0.67095(11) 0.0491(3) Uani 1 1 d . U . . .
H01E H 0.572649 -0.088945 0.663993 0.059 Uiso 1 1 calc R U . . .
C4 C 0.60546(10) 0.0521(3) 0.64224(12) 0.0491(3) Uani 1 1 d . U . . .
C5 C 0.61147(11) 0.1640(3) 0.65139(12) 0.0491(3) Uani 1 1 d . U . . .
C6 C 0.59141(10) 0.2137(3) 0.69223(12) 0.0491(3) Uani 1 1 d . U . . .
C7 C 0.60117(10) 0.3300(3) 0.70329(10) 0.0426(7) Uani 1 1 d . . . . .
C8 C 0.57829(14) 0.4838(4) 0.74722(13) 0.0683(12) Uani 1 1 d . . . . .
H01C H 0.564865 0.520631 0.711168 0.102 Uiso 1 1 calc R U . . .
H01G H 0.617669 0.504640 0.765706 0.102 Uiso 1 1 calc R U . . .
H01H H 0.554531 0.504748 0.770565 0.102 Uiso 1 1 calc R U . . .
C9 C 0.57511(9) 0.18869(18) 0.47489(9) 0.0225(4) Uani 1 1 d . . . . .
H00T H 0.565878 0.248540 0.494288 0.027 Uiso 1 1 calc R U . . .
C10 C 0.53863(9) 0.10101(18) 0.46170(10) 0.0273(5) Uani 1 1 d . . . . .
H011 H 0.504906 0.100497 0.472518 0.033 Uiso 1 1 calc R U . . .
C11 C 0.55135(10) 0.01395(19) 0.43270(11) 0.0328(6) Uani 1 1 d . . . . .
H012 H 0.526403 -0.046283 0.423548 0.039 Uiso 1 1 calc R U . . .
C12 C 0.60061(10) 0.0153(2) 0.41716(11) 0.0346(6) Uani 1 1 d . . . . .
H014 H 0.609213 -0.044003 0.397028 0.041 Uiso 1 1 calc R U . . .
C13 C 0.63747(10) 0.10234(19) 0.43070(9) 0.0273(5) Uani 1 1 d . . . . .
H00X H 0.671226 0.102172 0.419943 0.033 Uiso 1 1 calc R U . . .
C14 C 0.62531(9) 0.19027(17) 0.46004(8) 0.0204(4) Uani 1 1 d . . . . .
C15 C 0.66211(8) 0.28632(17) 0.47188(8) 0.0196(4) Uani 1 1 d . . . . .
C16 C 0.69280(9) 0.33200(18) 0.43864(9) 0.0236(5) Uani 1 1 d . . . . .
H00O H 0.698471 0.301714 0.405978 0.028 Uiso 1 1 calc R U . . .
C17 C 0.71303(9) 0.42952(19) 0.46290(9) 0.0227(4) Uani 1 1 d . . . . .
C18 C 0.74591(11) 0.5155(2) 0.44400(10) 0.0315(5) Uani 1 1 d . . . . .
H00D H 0.724494 0.583472 0.438343 0.047 Uiso 1 1 calc R U . . .
H00E H 0.752257 0.493252 0.408920 0.047 Uiso 1 1 calc R U . . .
H00G H 0.782494 0.526071 0.472360 0.047 Uiso 1 1 calc R U . . .
C19 C 0.76866(9) 0.2116(2) 0.69993(10) 0.0278(5) Uani 1 1 d . . . . .
H00R H 0.751440 0.198868 0.661343 0.033 Uiso 1 1 calc R U . . .
C20 C 0.78211(10) 0.1244(2) 0.73672(11) 0.0358(6) Uani 1 1 d . . . . .
H015 H 0.773575 0.052687 0.723263 0.043 Uiso 1 1 calc R U . . .
C21 C 0.80807(11) 0.1426(3) 0.79321(11) 0.0439(7) Uani 1 1 d . . . . .
H01B H 0.818670 0.083253 0.818164 0.053 Uiso 1 1 calc R U . . .
C22 C 0.81827(11) 0.2470(3) 0.81268(10) 0.0438(7) Uani 1 1 d . . . . .
H019 H 0.834919 0.259466 0.851375 0.053 Uiso 1 1 calc R U . . .
C23 C 0.80450(10) 0.3346(2) 0.77640(10) 0.0349(6) Uani 1 1 d . . . . .
H013 H 0.811549 0.406281 0.790379 0.042 Uiso 1 1 calc R U . . .
C24 C 0.78028(9) 0.3170(2) 0.71930(9) 0.0266(5) Uani 1 1 d . . . . .
C25 C 0.77262(9) 0.41026(19) 0.68131(9) 0.0236(5) Uani 1 1 d . . . . .
C26 C 0.80563(9) 0.5037(2) 0.68838(9) 0.0278(5) Uani 1 1 d . . . . .
H00Q H 0.836797 0.521617 0.719705 0.033 Uiso 1 1 calc R U . . .
C27 C 0.78421(9) 0.56493(19) 0.64110(9) 0.0246(5) Uani 1 1 d . . . . .
C28 C 0.80204(10) 0.6747(2) 0.62763(11) 0.0320(5) Uani 1 1 d . . . . .
H00H H 0.808217 0.673090 0.590902 0.048 Uiso 1 1 calc R U . . .
H00I H 0.837280 0.695614 0.655790 0.048 Uiso 1 1 calc R U . . .
H00J H 0.772313 0.727419 0.627376 0.048 Uiso 1 1 calc R U . . .
C29 C 0.51213(9) 0.36728(18) 0.58686(9) 0.0230(5) Uani 1 1 d . . . . .
H00L H 0.540475 0.325240 0.577986 0.028 Uiso 1 1 calc R U . . .
C30 C 0.46863(9) 0.31578(19) 0.60147(9) 0.0262(5) Uani 1 1 d . . . . .
H00S H 0.467994 0.239024 0.603496 0.031 Uiso 1 1 calc R U . . .
C31 C 0.42622(9) 0.3758(2) 0.61307(9) 0.0270(5) Uani 1 1 d . . . . .
H00U H 0.396707 0.340544 0.623464 0.032 Uiso 1 1 calc R U . . .
C32 C 0.42710(9) 0.4873(2) 0.60942(10) 0.0288(5) Uani 1 1 d . . . . .
H00Y H 0.397517 0.528794 0.616305 0.035 Uiso 1 1 calc R U . . .
C33 C 0.47100(9) 0.53878(18) 0.59575(9) 0.0245(5) Uani 1 1 d . . . . .
H00P H 0.471260 0.615546 0.593628 0.029 Uiso 1 1 calc R U . . .
C34 C 0.51472(8) 0.48000(17) 0.58507(8) 0.0188(4) Uani 1 1 d . . . . .
C35 C 0.56108(8) 0.53768(17) 0.57133(8) 0.0186(4) Uani 1 1 d . . . . .
C36 C 0.56175(9) 0.64548(18) 0.55468(9) 0.0217(4) Uani 1 1 d . . . . .
H00F H 0.532745 0.697760 0.551433 0.026 Uiso 1 1 calc R U . . .
C37 C 0.61263(9) 0.66105(17) 0.54394(8) 0.0211(4) Uani 1 1 d . . . . .
C38 C 0.63523(10) 0.76124(18) 0.52475(9) 0.0260(5) Uani 1 1 d . . . . .
H00A H 0.672099 0.779434 0.551049 0.039 Uiso 1 1 calc R U . . .
H00B H 0.608738 0.821179 0.522837 0.039 Uiso 1 1 calc R U . . .
H00C H 0.639669 0.748749 0.487784 0.039 Uiso 1 1 calc R U . . .
B1 B 0.70087(10) 0.5388(2) 0.54840(10) 0.0202(5) Uani 1 1 d . . . . .
H01A H 0.716355 0.602513 0.533179 0.024 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 O1 2.4880(17) . ?
Zn1 N3 1.9605(19) . ?
Zn1 N4 2.1029(17) . ?
Zn1 N6 2.0333(17) . ?
Zn1 N8 2.0570(17) . ?
O1 C7 1.223(3) . ?
O2 C7 1.329(3) . ?
O2 C8 1.448(5) . ?
N1 C4 1.375(4) . ?
N2 N1 1.314(3) . ?
N3 N2 1.360(3) . ?
N3 C5 1.353(3) . ?
N4 N5 1.377(2) . ?
N4 C15 1.340(3) . ?
N5 C17 1.357(3) . ?
N5 B1 1.545(3) . ?
N6 C25 1.347(3) . ?
N7 N6 1.375(2) . ?
N7 C27 1.349(3) . ?
N7 B1 1.549(3) . ?
N8 N9 1.379(2) . ?
N8 C35 1.347(3) . ?
N9 C37 1.351(3) . ?
N9 B1 1.555(3) . ?
C1 H01D 0.9500 . ?
C1 C2 1.404(5) . ?
C2 H01F 0.9500 . ?
C3 C2 1.360(5) . ?
C3 H01E 0.9500 . ?
C4 C3 1.402(4) . ?
C5 C4 1.402(5) . ?
C5 C6 1.407(5) . ?
C6 C1 1.401(4) . ?
C6 C7 1.470(5) . ?
C8 H01C 0.9800 . ?
C8 H01G 0.9800 . ?
C8 H01H 0.9800 . ?
C9 H00T 0.9500 . ?
C9 C10 1.385(3) . ?
C10 H011 0.9500 . ?
C10 C11 1.387(3) . ?
C11 H012 0.9500 . ?
C11 C12 1.384(4) . ?
C12 H014 0.9500 . ?
C13 C12 1.384(3) . ?
C13 H00X 0.9500 . ?
C14 C9 1.397(3) . ?
C14 C13 1.395(3) . ?
C14 C15 1.471(3) . ?
C15 C16 1.403(3) . ?
C16 H00O 0.9500 . ?
C17 C16 1.376(3) . ?
C17 C18 1.498(3) . ?
C18 H00D 0.9800 . ?
C18 H00E 0.9800 . ?
C18 H00G 0.9800 . ?
C19 H00R 0.9500 . ?
C19 C20 1.394(3) . ?
C20 H015 0.9500 . ?
C20 C21 1.393(4) . ?
C21 H01B 0.9500 . ?
C22 C21 1.376(4) . ?
C22 H019 0.9500 . ?
C23 C22 1.390(4) . ?
C23 H013 0.9500 . ?
C24 C19 1.390(4) . ?
C24 C23 1.399(3) . ?
C24 C25 1.473(3) . ?
C25 C26 1.394(3) . ?
C26 H00Q 0.9500 . ?
C27 C26 1.376(3) . ?
C27 C28 1.496(3) . ?
C28 H00H 0.9800 . ?
C28 H00I 0.9800 . ?
C28 H00J 0.9800 . ?
C29 H00L 0.9500 . ?
C29 C30 1.389(3) . ?
C30 H00S 0.9500 . ?
C30 C31 1.383(3) . ?
C31 H00U 0.9500 . ?
C31 C32 1.381(3) . ?
C32 H00Y 0.9500 . ?
C33 C32 1.386(3) . ?
C33 H00P 0.9500 . ?
C34 C29 1.395(3) . ?
C34 C33 1.392(3) . ?
C34 C35 1.474(3) . ?
C35 C36 1.398(3) . ?
C36 H00F 0.9500 . ?
C36 C37 1.375(3) . ?
C37 C38 1.495(3) . ?
C38 H00A 0.9800 . ?
C38 H00B 0.9800 . ?
C38 H00C 0.9800 . ?
B1 H01A 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
N3 Zn1 O1 80.03(8) . . ?
N3 Zn1 N4 110.75(8) . . ?
N3 Zn1 N6 119.71(7) . . ?
N3 Zn1 N8 136.60(7) . . ?
N4 Zn1 O1 165.92(7) . . ?
N6 Zn1 O1 88.79(6) . . ?
N6 Zn1 N4 93.24(7) . . ?
N6 Zn1 N8 98.38(7) . . ?
N8 Zn1 O1 80.86(6) . . ?
N8 Zn1 N4 85.06(7) . . ?
C7 O1 Zn1 126.57(19) . . ?
C7 O2 C8 115.5(3) . . ?
N2 N1 C4 106.8(2) . . ?
N1 N2 N3 110.9(2) . . ?
N2 N3 Zn1 119.88(14) . . ?
C5 N3 Zn1 131.9(2) . . ?
C5 N3 N2 108.0(2) . . ?
N5 N4 Zn1 110.45(12) . . ?
C15 N4 Zn1 141.04(15) . . ?
C15 N4 N5 106.61(17) . . ?
N4 N5 B1 119.94(16) . . ?
C17 N5 N4 109.84(17) . . ?
C17 N5 B1 129.91(18) . . ?
N7 N6 Zn1 112.62(12) . . ?
C25 N6 Zn1 137.47(15) . . ?
C25 N6 N7 106.55(17) . . ?
N6 N7 B1 119.46(17) . . ?
C27 N7 N6 109.98(17) . . ?
C27 N7 B1 130.55(19) . . ?
N9 N8 Zn1 111.98(12) . . ?
C35 N8 Zn1 141.29(14) . . ?
C35 N8 N9 106.47(16) . . ?
N8 N9 B1 120.76(17) . . ?
C37 N9 N8 109.97(17) . . ?
C37 N9 B1 129.26(18) . . ?
C2 C1 H01D 119.4 . . ?
C6 C1 H01D 119.4 . . ?
C6 C1 C2 121.2(3) . . ?
C1 C2 H01F 118.8 . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 H01F 118.8 . . ?
C2 C3 H01E 121.4 . . ?
C2 C3 C4 117.1(3) . . ?
C4 C3 H01E 121.4 . . ?
N1 C4 C3 129.8(3) . . ?
N1 C4 C5 108.2(2) . . ?
C5 C4 C3 122.0(3) . . ?
N3 C5 C4 105.9(3) . . ?
N3 C5 C6 133.6(3) . . ?
C4 C5 C6 120.5(3) . . ?
C1 C6 C5 116.8(3) . . ?
C1 C6 C7 123.8(3) . . ?
C5 C6 C7 119.4(2) . . ?
O1 C7 O2 123.0(3) . . ?
O1 C7 C6 124.3(3) . . ?
O2 C7 C6 112.7(3) . . ?
O2 C8 H01C 109.5 . . ?
O2 C8 H01G 109.5 . . ?
O2 C8 H01H 109.5 . . ?
H01C C8 H01G 109.5 . . ?
H01C C8 H01H 109.5 . . ?
H01G C8 H01H 109.5 . . ?
C10 C9 H00T 119.6 . . ?
C10 C9 C14 120.9(2) . . ?
C14 C9 H00T 119.6 . . ?
C9 C10 H011 120.0 . . ?
C9 C10 C11 120.0(2) . . ?
C11 C10 H011 120.0 . . ?
C10 C11 H012 120.2 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H012 120.2 . . ?
C11 C12 H014 119.7 . . ?
C11 C12 C13 120.6(2) . . ?
C13 C12 H014 119.7 . . ?
C12 C13 H00X 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C14 C13 H00X 119.8 . . ?
C9 C14 C15 120.11(19) . . ?
C13 C14 C9 118.5(2) . . ?
C13 C14 C15 121.2(2) . . ?
N4 C15 C14 121.90(19) . . ?
N4 C15 C16 109.70(19) . . ?
C16 C15 C14 127.95(19) . . ?
C15 C16 H00O 126.9 . . ?
C17 C16 C15 106.10(19) . . ?
C17 C16 H00O 126.9 . . ?
N5 C17 C16 107.70(19) . . ?
N5 C17 C18 122.4(2) . . ?
C16 C17 C18 129.8(2) . . ?
C17 C18 H00D 109.5 . . ?
C17 C18 H00E 109.5 . . ?
C17 C18 H00G 109.5 . . ?
H00D C18 H00E 109.5 . . ?
H00D C18 H00G 109.5 . . ?
H00E C18 H00G 109.5 . . ?
C20 C19 H00R 119.8 . . ?
C24 C19 H00R 119.8 . . ?
C24 C19 C20 120.5(2) . . ?
C19 C20 H015 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H015 120.0 . . ?
C20 C21 H01B 120.2 . . ?
C22 C21 C20 119.6(2) . . ?
C22 C21 H01B 120.2 . . ?
C21 C22 H019 119.6 . . ?
C21 C22 C23 120.8(2) . . ?
C23 C22 H019 119.6 . . ?
C22 C23 H013 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H013 120.0 . . ?
C19 C24 C23 119.1(2) . . ?
C19 C24 C25 122.1(2) . . ?
C23 C24 C25 118.6(2) . . ?
N6 C25 C24 123.2(2) . . ?
N6 C25 C26 109.3(2) . . ?
C26 C25 C24 127.4(2) . . ?
C25 C26 H00Q 126.7 . . ?
C27 C26 C25 106.52(19) . . ?
C27 C26 H00Q 126.7 . . ?
N7 C27 C26 107.7(2) . . ?
N7 C27 C28 123.2(2) . . ?
C26 C27 C28 129.1(2) . . ?
C27 C28 H00H 109.5 . . ?
C27 C28 H00I 109.5 . . ?
C27 C28 H00J 109.5 . . ?
H00H C28 H00I 109.5 . . ?
H00H C28 H00J 109.5 . . ?
H00I C28 H00J 109.5 . . ?
C30 C29 H00L 119.6 . . ?
C30 C29 C34 120.8(2) . . ?
C34 C29 H00L 119.6 . . ?
C29 C30 H00S 119.9 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H00S 119.9 . . ?
C30 C31 H00U 120.2 . . ?
C32 C31 C30 119.5(2) . . ?
C32 C31 H00U 120.2 . . ?
C31 C32 H00Y 119.9 . . ?
C31 C32 C33 120.2(2) . . ?
C33 C32 H00Y 119.9 . . ?
C32 C33 H00P 119.4 . . ?
C32 C33 C34 121.2(2) . . ?
C34 C33 H00P 119.4 . . ?
C29 C34 C35 122.42(19) . . ?
C33 C34 C29 117.9(2) . . ?
C33 C34 C35 119.62(19) . . ?
N8 C35 C34 123.08(19) . . ?
N8 C35 C36 109.32(18) . . ?
C36 C35 C34 127.57(19) . . ?
C35 C36 H00F 126.7 . . ?
C37 C36 C35 106.54(19) . . ?
C37 C36 H00F 126.7 . . ?
N9 C37 C36 107.67(19) . . ?
N9 C37 C38 123.31(19) . . ?
C36 C37 C38 129.0(2) . . ?
C37 C38 H00A 109.5 . . ?
C37 C38 H00B 109.5 . . ?
C37 C38 H00C 109.5 . . ?
H00A C38 H00B 109.5 . . ?
H00A C38 H00C 109.5 . . ?
H00B C38 H00C 109.5 . . ?
N5 B1 N7 109.59(18) . . ?
N5 B1 N9 109.24(17) . . ?
N5 B1 H01A 109.8 . . ?
N7 B1 N9 108.46(17) . . ?
N7 B1 H01A 109.8 . . ?
N9 B1 H01A 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 O1 C7 O2 -158.58(17) . . . . ?
Zn1 O1 C7 C6 21.2(3) . . . . ?
Zn1 N3 N2 N1 -173.40(14) . . . . ?
Zn1 N3 C5 C4 171.78(16) . . . . ?
Zn1 N3 C5 C6 -9.0(4) . . . . ?
Zn1 N4 N5 C17 166.07(13) . . . . ?
Zn1 N4 N5 B1 -19.6(2) . . . . ?
Zn1 N4 C15 C14 27.7(3) . . . . ?
Zn1 N4 C15 C16 -159.47(17) . . . . ?
Zn1 N6 C25 C24 27.0(3) . . . . ?
Zn1 N6 C25 C26 -156.05(18) . . . . ?
Zn1 N8 N9 C37 -174.11(13) . . . . ?
Zn1 N8 N9 B1 5.3(2) . . . . ?
Zn1 N8 C35 C34 -9.9(3) . . . . ?
Zn1 N8 C35 C36 171.81(17) . . . . ?
N1 C4 C3 C2 179.1(2) . . . . ?
N2 N1 C4 C3 178.3(2) . . . . ?
N2 N1 C4 C5 -1.4(3) . . . . ?
N2 N3 C5 C4 -2.3(2) . . . . ?
N2 N3 C5 C6 176.9(3) . . . . ?
N3 N2 N1 C4 -0.1(2) . . . . ?
N3 C5 C4 N1 2.3(3) . . . . ?
N3 C5 C4 C3 -177.4(2) . . . . ?
N3 C5 C6 C1 177.9(3) . . . . ?
N3 C5 C6 C7 -2.7(4) . . . . ?
N4 N5 C17 C16 0.6(2) . . . . ?
N4 N5 C17 C18 178.02(19) . . . . ?
N4 N5 B1 N7 72.4(2) . . . . ?
N4 N5 B1 N9 -46.3(2) . . . . ?
N4 C15 C16 C17 -1.8(2) . . . . ?
N5 N4 C15 C14 -170.69(17) . . . . ?
N5 N4 C15 C16 2.1(2) . . . . ?
N5 C17 C16 C15 0.7(2) . . . . ?
N6 N7 C27 C26 1.1(2) . . . . ?
N6 N7 C27 C28 -177.0(2) . . . . ?
N6 N7 B1 N5 -48.5(2) . . . . ?
N6 N7 B1 N9 70.7(2) . . . . ?
N6 C25 C26 C27 0.1(3) . . . . ?
N7 N6 C25 C24 -176.45(19) . . . . ?
N7 N6 C25 C26 0.5(2) . . . . ?
N7 C27 C26 C25 -0.7(2) . . . . ?
N8 N9 C37 C36 -0.7(2) . . . . ?
N8 N9 C37 C38 179.20(18) . . . . ?
N8 N9 B1 N5 56.5(2) . . . . ?
N8 N9 B1 N7 -62.9(2) . . . . ?
N8 C35 C36 C37 1.1(2) . . . . ?
N9 N8 C35 C34 176.79(17) . . . . ?
N9 N8 C35 C36 -1.5(2) . . . . ?
C1 C6 C7 O1 173.2(2) . . . . ?
C1 C6 C7 O2 -7.1(3) . . . . ?
C4 C3 C2 C1 -0.9(4) . . . . ?
C4 C5 C6 C1 -2.9(4) . . . . ?
C4 C5 C6 C7 176.4(2) . . . . ?
C5 N3 N2 N1 1.6(2) . . . . ?
C5 C4 C3 C2 -1.2(4) . . . . ?
C5 C6 C1 C2 0.9(4) . . . . ?
C5 C6 C7 O1 -6.2(4) . . . . ?
C5 C6 C7 O2 173.6(2) . . . . ?
C6 C1 C2 C3 1.1(4) . . . . ?
C6 C5 C4 N1 -177.0(2) . . . . ?
C6 C5 C4 C3 3.2(4) . . . . ?
C7 C6 C1 C2 -178.4(2) . . . . ?
C8 O2 C7 O1 5.6(4) . . . . ?
C8 O2 C7 C6 -174.2(2) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C9 C14 C13 C12 -0.5(3) . . . . ?
C9 C14 C15 N4 29.7(3) . . . . ?
C9 C14 C15 C16 -141.8(2) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C13 C14 C9 C10 1.1(3) . . . . ?
C13 C14 C15 N4 -154.7(2) . . . . ?
C13 C14 C15 C16 33.9(3) . . . . ?
C14 C9 C10 C11 -0.9(3) . . . . ?
C14 C13 C12 C11 -0.3(4) . . . . ?
C14 C15 C16 C17 170.5(2) . . . . ?
C15 N4 N5 C17 -1.7(2) . . . . ?
C15 N4 N5 B1 172.61(17) . . . . ?
C15 C14 C9 C10 176.91(19) . . . . ?
C15 C14 C13 C12 -176.3(2) . . . . ?
C17 N5 B1 N7 -114.5(2) . . . . ?
C17 N5 B1 N9 126.8(2) . . . . ?
C18 C17 C16 C15 -176.5(2) . . . . ?
C19 C20 C21 C22 2.5(4) . . . . ?
C19 C24 C23 C22 2.0(3) . . . . ?
C19 C24 C25 N6 31.6(3) . . . . ?
C19 C24 C25 C26 -144.8(2) . . . . ?
C23 C22 C21 C20 -1.9(4) . . . . ?
C23 C24 C19 C20 -1.4(3) . . . . ?
C23 C24 C25 N6 -153.9(2) . . . . ?
C23 C24 C25 C26 29.7(3) . . . . ?
C24 C19 C20 C21 -0.9(3) . . . . ?
C24 C23 C22 C21 -0.4(4) . . . . ?
C24 C25 C26 C27 176.9(2) . . . . ?
C25 C24 C19 C20 173.1(2) . . . . ?
C25 C24 C23 C22 -172.7(2) . . . . ?
C27 N7 N6 Zn1 162.07(14) . . . . ?
C27 N7 N6 C25 -1.0(2) . . . . ?
C27 N7 B1 N5 132.9(2) . . . . ?
C27 N7 B1 N9 -108.0(2) . . . . ?
C28 C27 C26 C25 177.2(2) . . . . ?
C29 C30 C31 C32 0.7(3) . . . . ?
C29 C34 C33 C32 1.9(3) . . . . ?
C29 C34 C35 N8 -15.3(3) . . . . ?
C29 C34 C35 C36 162.6(2) . . . . ?
C30 C31 C32 C33 -1.8(4) . . . . ?
C33 C34 C29 C30 -3.0(3) . . . . ?
C33 C34 C35 N8 165.92(19) . . . . ?
C33 C34 C35 C36 -16.1(3) . . . . ?
C34 C29 C30 C31 1.7(3) . . . . ?
C34 C33 C32 C31 0.4(3) . . . . ?
C34 C35 C36 C37 -177.10(19) . . . . ?
C35 N8 N9 C37 1.4(2) . . . . ?
C35 N8 N9 B1 -179.17(17) . . . . ?
C35 C34 C29 C30 178.22(19) . . . . ?
C35 C34 C33 C32 -179.3(2) . . . . ?
C35 C36 C37 N9 -0.2(2) . . . . ?
C35 C36 C37 C38 179.9(2) . . . . ?
C37 N9 B1 N5 -124.1(2) . . . . ?
C37 N9 B1 N7 116.5(2) . . . . ?
B1 N5 C17 C16 -172.99(19) . . . . ?
B1 N5 C17 C18 4.4(3) . . . . ?
B1 N7 N6 Zn1 -16.9(2) . . . . ?
B1 N7 N6 C25 -179.91(18) . . . . ?
B1 N7 C27 C26 179.8(2) . . . . ?
B1 N7 C27 C28 1.7(4) . . . . ?
B1 N9 C37 C36 179.89(19) . . . . ?
B1 N9 C37 C38 -0.2(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_mkj2_22_a
_audit_block_doi                 10.5517/ccdc.csd.cc292q7c
_database_code_depnum_ccdc_archive 'CCDC 2117772'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.3
(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 N10 O2 Zn, C6 H6'
_chemical_formula_sum            'C44 H42 B N10 O2 Zn'
_chemical_formula_weight         819.05
_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'
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                   12.4046(17)
_cell_length_b                   12.5836(17)
_cell_length_c                   14.653(2)
_cell_angle_alpha                88.179(5)
_cell_angle_beta                 66.003(4)
_cell_angle_gamma                74.862(4)
_cell_volume                     2009.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.4906
_exptl_absorpt_correction_T_min  0.4370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1415 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.8907.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             854
_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  0.0683
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48102
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.005
_diffrn_reflns_theta_min         2.366
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6804
_reflns_number_total             7869
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+0.5242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B01L(H01M)
2.b Aromatic/amide H refined with riding coordinates:
 N00A(H00A), C00I(H00I), C00L(H00L), C00P(H00P), C00R(H00R), C00T(H00T),
 C00V(H00V), C00X(H00X), C00Y(H00Y), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01Q), C01B(H01D), C01C(H01E), C01D(H01F), C01E(H01R), C01F(H01G),
 C01H(H01S), C01I(H01T), C01J(H01K), C01K(H01L)
2.c Idealised Me refined as rotating group:
 C00Z(H00B,H00C,H00D), C010(H01A,H01B,H01C), C01G(H01H,H01I,H01J), C01M(H01N,
 H01O,H01P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67703(2) 0.74208(2) 0.69027(2) 0.01502(7) Uani 1 1 d . . . . .
O1 O 0.77795(12) 0.69734(10) 0.76267(9) 0.0196(3) Uani 1 1 d . . . . .
O2 O 0.61940(11) 0.88501(10) 0.80801(9) 0.0197(3) Uani 1 1 d . . . . .
N9 N 0.50039(13) 0.75616(12) 0.71008(10) 0.0157(3) Uani 1 1 d . . . . .
N10 N 0.48951(13) 0.74506(12) 0.62101(10) 0.0153(3) Uani 1 1 d . . . . .
N7 N 0.73208(13) 0.59648(12) 0.59493(10) 0.0154(3) Uani 1 1 d . . . . .
N6 N 0.66143(13) 0.82565(12) 0.50932(10) 0.0152(3) Uani 1 1 d . . . . .
N8 N 0.69714(13) 0.61798(12) 0.51669(10) 0.0151(3) Uani 1 1 d . . . . .
N5 N 0.71776(13) 0.83642(12) 0.57147(10) 0.0161(3) Uani 1 1 d . . . . .
N3 N 0.78727(15) 0.89454(13) 1.00500(11) 0.0224(3) Uani 1 1 d . . . . .
H00A H 0.730081 0.936831 0.991231 0.027 Uiso 1 1 calc R U . . .
N4 N 0.69363(14) 0.86369(12) 0.86407(11) 0.0174(3) Uani 1 1 d . . . . .
N2 N 0.81972(17) 0.91965(14) 1.07827(13) 0.0293(4) Uani 1 1 d . . . . .
N1 N 0.90974(16) 0.83750(13) 1.07842(12) 0.0270(4) Uani 1 1 d . . . . .
C37 C 0.37294(16) 0.74603(14) 0.63988(13) 0.0163(4) Uani 1 1 d . . . . .
C7 C 0.77012(16) 0.76556(14) 0.83187(13) 0.0163(4) Uani 1 1 d . . . . .
C35 C 0.38912(16) 0.76372(14) 0.78385(13) 0.0159(4) Uani 1 1 d . . . . .
C25 C 0.76431(16) 0.92355(14) 0.54417(13) 0.0167(4) Uani 1 1 d . . . . .
C26 C 0.73712(16) 0.96968(14) 0.46517(13) 0.0181(4) Uani 1 1 d . . . . .
H00I H 0.758340 1.030700 0.432783 0.022 Uiso 1 1 calc R U . . .
C27 C 0.67232(16) 0.90615(14) 0.44503(12) 0.0161(4) Uani 1 1 d . . . . .
C5 C 0.85712(16) 0.79398(14) 0.95660(13) 0.0174(4) Uani 1 1 d . . . . .
C16 C 0.82836(16) 0.45177(14) 0.47891(13) 0.0179(4) Uani 1 1 d . . . . .
H00L H 0.878952 0.383453 0.445865 0.022 Uiso 1 1 calc R U . . .
C17 C 0.75513(16) 0.53091(14) 0.44574(13) 0.0168(4) Uani 1 1 d . . . . .
C15 C 0.81118(16) 0.49497(14) 0.57216(12) 0.0151(3) Uani 1 1 d . . . . .
C6 C 0.85787(16) 0.72935(14) 0.87890(12) 0.0162(4) Uani 1 1 d . . . . .
C9 C 0.79769(17) 0.45074(15) 0.74404(13) 0.0186(4) Uani 1 1 d . . . . .
H00P H 0.717833 0.496192 0.771558 0.022 Uiso 1 1 calc R U . . .
C14 C 0.86561(16) 0.43979(14) 0.64031(13) 0.0155(3) Uani 1 1 d . . . . .
C19 C 0.90569(17) 0.88099(16) 0.63164(13) 0.0219(4) Uani 1 1 d . . . . .
H00R H 0.910064 0.806408 0.626117 0.026 Uiso 1 1 calc R U . . .
C24 C 0.83498(16) 0.95751(15) 0.59306(12) 0.0184(4) Uani 1 1 d . . . . .
C36 C 0.30610(16) 0.75903(14) 0.74254(13) 0.0187(4) Uani 1 1 d . . . . .
H00T H 0.223167 0.763721 0.777178 0.022 Uiso 1 1 calc R U . . .
C34 C 0.36651(16) 0.77191(14) 0.89094(13) 0.0170(4) Uani 1 1 d . . . . .
C13 C 0.98555(16) 0.37102(14) 0.60063(13) 0.0182(4) Uani 1 1 d . . . . .
H00V H 1.031953 0.363062 0.531704 0.022 Uiso 1 1 calc R U . . .
C4 C 0.93633(17) 0.75730(15) 1.00375(13) 0.0204(4) Uani 1 1 d . . . . .
C29 C 0.45821(17) 0.72475(15) 0.92367(13) 0.0213(4) Uani 1 1 d . . . . .
H00X H 0.535554 0.685962 0.877503 0.026 Uiso 1 1 calc R U . . .
C21 C 0.96579(18) 1.02695(19) 0.68548(14) 0.0296(5) Uani 1 1 d . . . . .
H00Y H 1.008872 1.049987 0.716585 0.035 Uiso 1 1 calc R U . . .
C38 C 0.33417(17) 0.73010(15) 0.55806(13) 0.0205(4) Uani 1 1 d . . . . .
H00B H 0.369646 0.654875 0.529626 0.031 Uiso 1 1 calc R U . . .
H00C H 0.361621 0.778606 0.506949 0.031 Uiso 1 1 calc R U . . .
H00D H 0.246409 0.746591 0.585176 0.031 Uiso 1 1 calc R U . . .
C18 C 0.73675(18) 0.52944(16) 0.35113(13) 0.0229(4) Uani 1 1 d . . . . .
H01A H 0.767011 0.585910 0.311266 0.034 Uiso 1 1 calc R U . . .
H01B H 0.650940 0.542863 0.367217 0.034 Uiso 1 1 calc R U . . .
H01C H 0.780495 0.458603 0.314139 0.034 Uiso 1 1 calc R U . . .
C33 C 0.24962(17) 0.82636(15) 0.96159(14) 0.0208(4) Uani 1 1 d . . . . .
H011 H 0.187053 0.856223 0.941035 0.025 Uiso 1 1 calc R U . . .
C4S C 0.49507(19) 0.27463(16) 0.74389(14) 0.0253(4) Uani 1 1 d . . . . .
H012 H 0.537884 0.206266 0.707670 0.030 Uiso 1 1 calc R U . . .
C23 C 0.83212(18) 1.06895(16) 0.60002(14) 0.0232(4) Uani 1 1 d . . . . .
H013 H 0.786197 1.120583 0.573690 0.028 Uiso 1 1 calc R U . . .
C11 C 0.96803(18) 0.32572(15) 0.76614(14) 0.0218(4) Uani 1 1 d . . . . .
H014 H 1.001851 0.287860 0.807972 0.026 Uiso 1 1 calc R U . . .
C1 C 0.94528(17) 0.62825(15) 0.85063(13) 0.0198(4) Uani 1 1 d . . . . .
H015 H 0.950448 0.582929 0.799259 0.024 Uiso 1 1 calc R U . . .
C22 C 0.89723(19) 1.10326(18) 0.64590(14) 0.0286(5) Uani 1 1 d . . . . .
H016 H 0.894773 1.177514 0.650042 0.034 Uiso 1 1 calc R U . . .
C20 C 0.96999(18) 0.91599(18) 0.67857(14) 0.0273(4) Uani 1 1 d . . . . .
H017 H 1.015789 0.864789 0.705294 0.033 Uiso 1 1 calc R U . . .
C32 C 0.22634(19) 0.83614(16) 1.06258(14) 0.0267(4) Uani 1 1 d . . . . .
H018 H 0.148332 0.872524 1.109359 0.032 Uiso 1 1 calc R U . . .
C2S C 0.31780(18) 0.38925(16) 0.87781(14) 0.0239(4) Uani 1 1 d . . . . .
H019 H 0.242417 0.397462 0.931876 0.029 Uiso 1 1 calc R U . . .
C3S C 0.38187(18) 0.28708(16) 0.82382(14) 0.0238(4) Uani 1 1 d . . . . .
H01Q H 0.348976 0.227111 0.841199 0.029 Uiso 1 1 calc R U . . .
C10 C 0.84842(18) 0.39429(15) 0.80651(14) 0.0221(4) Uani 1 1 d . . . . .
H01D H 0.802434 0.402279 0.875498 0.026 Uiso 1 1 calc R U . . .
C3 C 1.02428(17) 0.65379(16) 0.97385(14) 0.0230(4) Uani 1 1 d . . . . .
H01E H 1.077761 0.628912 1.004512 0.028 Uiso 1 1 calc R U . . .
C12 C 1.03614(17) 0.31439(15) 0.66323(14) 0.0211(4) Uani 1 1 d . . . . .
H01F H 1.115927 0.268771 0.635946 0.025 Uiso 1 1 calc R U . . .
C5S C 0.54467(18) 0.36408(17) 0.71780(14) 0.0249(4) Uani 1 1 d . . . . .
H01R H 0.621131 0.355303 0.664938 0.030 Uiso 1 1 calc R U . . .
C2 C 1.02723(17) 0.59120(16) 0.89702(14) 0.0233(4) Uani 1 1 d . . . . .
H01G H 1.084636 0.522674 0.874967 0.028 Uiso 1 1 calc R U . . .
C28 C 0.62331(18) 0.91726(16) 0.36589(14) 0.0221(4) Uani 1 1 d . . . . .
H01H H 0.640947 0.979747 0.329275 0.033 Uiso 1 1 calc R U . . .
H01I H 0.536213 0.927639 0.397005 0.033 Uiso 1 1 calc R U . . .
H01J H 0.661415 0.851495 0.320772 0.033 Uiso 1 1 calc R U . . .
C1S C 0.36623(18) 0.47918(16) 0.85110(15) 0.0261(4) Uani 1 1 d . . . . .
H01S H 0.322864 0.547761 0.886782 0.031 Uiso 1 1 calc R U . . .
C6S C 0.47966(18) 0.46653(16) 0.77094(15) 0.0255(4) Uani 1 1 d . . . . .
H01T H 0.512000 0.526762 0.752921 0.031 Uiso 1 1 calc R U . . .
C30 C 0.43505(19) 0.73518(17) 1.02483(14) 0.0257(4) Uani 1 1 d . . . . .
H01K H 0.496940 0.704358 1.045901 0.031 Uiso 1 1 calc R U . . .
C31 C 0.31957(19) 0.79159(17) 1.09372(14) 0.0271(4) Uani 1 1 d . . . . .
H01L H 0.304214 0.799757 1.161098 0.033 Uiso 1 1 calc R U . . .
B1 B 0.60272(18) 0.72828(16) 0.51917(14) 0.0159(4) Uani 1 1 d . . . . .
H01M H 0.577909 0.724910 0.464038 0.019 Uiso 1 1 calc R U . . .
C8 C 0.5336(2) 0.98887(19) 0.8423(2) 0.0475(7) Uani 1 1 d . . . . .
H01N H 0.575906 1.045357 0.829319 0.071 Uiso 1 1 calc R U . . .
H01O H 0.485771 0.990874 0.913099 0.071 Uiso 1 1 calc R U . . .
H01P H 0.480527 1.001368 0.807993 0.071 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 O1 1.9193(12) . ?
Zn1 O2 2.2901(12) . ?
Zn1 N9 2.0494(15) . ?
Zn1 N7 2.1232(14) . ?
Zn1 N5 2.0399(15) . ?
O1 C7 1.306(2) . ?
O2 N4 1.4376(18) . ?
O2 C8 1.405(2) . ?
N9 N10 1.3805(19) . ?
N9 C35 1.344(2) . ?
N10 C37 1.354(2) . ?
N10 B1 1.550(2) . ?
N7 N8 1.3779(19) . ?
N7 C15 1.346(2) . ?
N6 N5 1.382(2) . ?
N6 C27 1.356(2) . ?
N6 B1 1.556(2) . ?
N8 C17 1.361(2) . ?
N8 B1 1.555(2) . ?
N5 C25 1.346(2) . ?
N3 H00A 0.8600 . ?
N3 N2 1.362(2) . ?
N3 C5 1.356(2) . ?
N4 C7 1.307(2) . ?
N2 N1 1.309(2) . ?
N1 C4 1.388(2) . ?
C37 C36 1.381(2) . ?
C37 C38 1.498(2) . ?
C7 C6 1.483(2) . ?
C35 C36 1.404(2) . ?
C35 C34 1.479(2) . ?
C25 C26 1.401(2) . ?
C25 C24 1.480(2) . ?
C26 H00I 0.9300 . ?
C26 C27 1.384(2) . ?
C27 C28 1.501(2) . ?
C5 C6 1.416(2) . ?
C5 C4 1.397(2) . ?
C16 H00L 0.9300 . ?
C16 C17 1.382(3) . ?
C16 C15 1.399(2) . ?
C17 C18 1.495(2) . ?
C15 C14 1.482(2) . ?
C6 C1 1.383(3) . ?
C9 H00P 0.9300 . ?
C9 C14 1.396(2) . ?
C9 C10 1.390(3) . ?
C14 C13 1.399(2) . ?
C19 H00R 0.9300 . ?
C19 C24 1.394(3) . ?
C19 C20 1.397(3) . ?
C24 C23 1.399(3) . ?
C36 H00T 0.9300 . ?
C34 C29 1.396(3) . ?
C34 C33 1.396(3) . ?
C13 H00V 0.9300 . ?
C13 C12 1.391(3) . ?
C4 C3 1.409(3) . ?
C29 H00X 0.9300 . ?
C29 C30 1.394(3) . ?
C21 H00Y 0.9300 . ?
C21 C22 1.386(3) . ?
C21 C20 1.389(3) . ?
C38 H00B 0.9600 . ?
C38 H00C 0.9600 . ?
C38 H00D 0.9600 . ?
C18 H01A 0.9600 . ?
C18 H01B 0.9600 . ?
C18 H01C 0.9600 . ?
C33 H011 0.9300 . ?
C33 C32 1.391(3) . ?
C4S H012 0.9300 . ?
C4S C3S 1.388(3) . ?
C4S C5S 1.391(3) . ?
C23 H013 0.9300 . ?
C23 C22 1.390(3) . ?
C11 H014 0.9300 . ?
C11 C10 1.395(3) . ?
C11 C12 1.387(3) . ?
C1 H015 0.9300 . ?
C1 C2 1.417(3) . ?
C22 H016 0.9300 . ?
C20 H017 0.9300 . ?
C32 H018 0.9300 . ?
C32 C31 1.391(3) . ?
C2S H019 0.9300 . ?
C2S C3S 1.389(3) . ?
C2S C1S 1.389(3) . ?
C3S H01Q 0.9300 . ?
C10 H01D 0.9300 . ?
C3 H01E 0.9300 . ?
C3 C2 1.377(3) . ?
C12 H01F 0.9300 . ?
C5S H01R 0.9300 . ?
C5S C6S 1.389(3) . ?
C2 H01G 0.9300 . ?
C28 H01H 0.9600 . ?
C28 H01I 0.9600 . ?
C28 H01J 0.9600 . ?
C1S H01S 0.9300 . ?
C1S C6S 1.391(3) . ?
C6S H01T 0.9300 . ?
C30 H01K 0.9300 . ?
C30 C31 1.383(3) . ?
C31 H01L 0.9300 . ?
B1 H01M 0.9800 . ?
C8 H01N 0.9600 . ?
C8 H01O 0.9600 . ?
C8 H01P 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 73.95(5) . . ?
O1 Zn1 N9 138.62(6) . . ?
O1 Zn1 N7 100.58(5) . . ?
O1 Zn1 N5 123.59(6) . . ?
N9 Zn1 O2 93.32(5) . . ?
N9 Zn1 N7 87.97(6) . . ?
N7 Zn1 O2 172.96(5) . . ?
N5 Zn1 O2 94.76(5) . . ?
N5 Zn1 N9 96.13(6) . . ?
N5 Zn1 N7 91.99(6) . . ?
C7 O1 Zn1 119.93(11) . . ?
N4 O2 Zn1 111.35(9) . . ?
C8 O2 Zn1 139.39(12) . . ?
C8 O2 N4 109.26(13) . . ?
N10 N9 Zn1 112.97(10) . . ?
C35 N9 Zn1 140.24(12) . . ?
C35 N9 N10 106.47(14) . . ?
N9 N10 B1 120.79(14) . . ?
C37 N10 N9 109.87(14) . . ?
C37 N10 B1 129.26(14) . . ?
N8 N7 Zn1 110.99(10) . . ?
C15 N7 Zn1 140.50(12) . . ?
C15 N7 N8 106.58(13) . . ?
N5 N6 B1 119.41(13) . . ?
C27 N6 N5 109.60(14) . . ?
C27 N6 B1 130.95(14) . . ?
N7 N8 B1 120.60(13) . . ?
C17 N8 N7 109.87(14) . . ?
C17 N8 B1 129.52(14) . . ?
N6 N5 Zn1 113.34(10) . . ?
C25 N5 Zn1 138.21(12) . . ?
C25 N5 N6 106.83(14) . . ?
N2 N3 H00A 124.5 . . ?
C5 N3 H00A 124.5 . . ?
C5 N3 N2 111.00(15) . . ?
C7 N4 O2 107.53(13) . . ?
N1 N2 N3 108.35(15) . . ?
N2 N1 C4 108.11(15) . . ?
N10 C37 C36 107.96(15) . . ?
N10 C37 C38 122.32(15) . . ?
C36 C37 C38 129.66(16) . . ?
O1 C7 N4 127.07(16) . . ?
O1 C7 C6 117.13(15) . . ?
N4 C7 C6 115.79(15) . . ?
N9 C35 C36 109.84(15) . . ?
N9 C35 C34 121.97(15) . . ?
C36 C35 C34 128.16(16) . . ?
N5 C25 C26 109.55(15) . . ?
N5 C25 C24 121.78(16) . . ?
C26 C25 C24 128.65(16) . . ?
C25 C26 H00I 126.9 . . ?
C27 C26 C25 106.17(15) . . ?
C27 C26 H00I 126.9 . . ?
N6 C27 C26 107.84(15) . . ?
N6 C27 C28 123.51(15) . . ?
C26 C27 C28 128.63(16) . . ?
N3 C5 C6 133.34(17) . . ?
N3 C5 C4 104.03(15) . . ?
C4 C5 C6 122.60(17) . . ?
C17 C16 H00L 126.9 . . ?
C17 C16 C15 106.26(15) . . ?
C15 C16 H00L 126.9 . . ?
N8 C17 C16 107.54(15) . . ?
N8 C17 C18 122.70(16) . . ?
C16 C17 C18 129.76(16) . . ?
N7 C15 C16 109.74(15) . . ?
N7 C15 C14 123.02(15) . . ?
C16 C15 C14 127.21(16) . . ?
C5 C6 C7 122.86(16) . . ?
C1 C6 C7 121.85(16) . . ?
C1 C6 C5 115.28(16) . . ?
C14 C9 H00P 119.7 . . ?
C10 C9 H00P 119.7 . . ?
C10 C9 C14 120.57(17) . . ?
C9 C14 C15 121.35(16) . . ?
C9 C14 C13 118.70(16) . . ?
C13 C14 C15 119.88(15) . . ?
C24 C19 H00R 119.9 . . ?
C24 C19 C20 120.21(18) . . ?
C20 C19 H00R 119.9 . . ?
C19 C24 C25 121.65(16) . . ?
C19 C24 C23 118.92(17) . . ?
C23 C24 C25 119.43(17) . . ?
C37 C36 C35 105.84(16) . . ?
C37 C36 H00T 127.1 . . ?
C35 C36 H00T 127.1 . . ?
C29 C34 C35 121.84(16) . . ?
C33 C34 C35 119.17(16) . . ?
C33 C34 C29 118.97(16) . . ?
C14 C13 H00V 119.7 . . ?
C12 C13 C14 120.68(17) . . ?
C12 C13 H00V 119.7 . . ?
N1 C4 C5 108.51(16) . . ?
N1 C4 C3 130.46(17) . . ?
C5 C4 C3 121.03(16) . . ?
C34 C29 H00X 119.7 . . ?
C30 C29 C34 120.70(18) . . ?
C30 C29 H00X 119.7 . . ?
C22 C21 H00Y 120.1 . . ?
C22 C21 C20 119.84(18) . . ?
C20 C21 H00Y 120.1 . . ?
C37 C38 H00B 109.5 . . ?
C37 C38 H00C 109.5 . . ?
C37 C38 H00D 109.5 . . ?
H00B C38 H00C 109.5 . . ?
H00B C38 H00D 109.5 . . ?
H00C C38 H00D 109.5 . . ?
C17 C18 H01A 109.5 . . ?
C17 C18 H01B 109.5 . . ?
C17 C18 H01C 109.5 . . ?
H01A C18 H01B 109.5 . . ?
H01A C18 H01C 109.5 . . ?
H01B C18 H01C 109.5 . . ?
C34 C33 H011 119.9 . . ?
C32 C33 C34 120.28(18) . . ?
C32 C33 H011 119.9 . . ?
C3S C4S H012 119.9 . . ?
C3S C4S C5S 120.21(18) . . ?
C5S C4S H012 119.9 . . ?
C24 C23 H013 119.7 . . ?
C22 C23 C24 120.66(19) . . ?
C22 C23 H013 119.7 . . ?
C10 C11 H014 120.2 . . ?
C12 C11 H014 120.2 . . ?
C12 C11 C10 119.55(17) . . ?
C6 C1 H015 118.8 . . ?
C6 C1 C2 122.44(17) . . ?
C2 C1 H015 118.8 . . ?
C21 C22 C23 120.09(19) . . ?
C21 C22 H016 120.0 . . ?
C23 C22 H016 120.0 . . ?
C19 C20 H017 119.9 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H017 119.9 . . ?
C33 C32 H018 120.0 . . ?
C31 C32 C33 120.09(18) . . ?
C31 C32 H018 120.0 . . ?
C3S C2S H019 120.0 . . ?
C3S C2S C1S 120.06(18) . . ?
C1S C2S H019 120.0 . . ?
C4S C3S C2S 119.90(18) . . ?
C4S C3S H01Q 120.0 . . ?
C2S C3S H01Q 120.0 . . ?
C9 C10 C11 120.27(17) . . ?
C9 C10 H01D 119.9 . . ?
C11 C10 H01D 119.9 . . ?
C4 C3 H01E 121.6 . . ?
C2 C3 C4 116.77(17) . . ?
C2 C3 H01E 121.6 . . ?
C13 C12 H01F 119.9 . . ?
C11 C12 C13 120.24(17) . . ?
C11 C12 H01F 119.9 . . ?
C4S C5S H01R 120.1 . . ?
C6S C5S C4S 119.79(18) . . ?
C6S C5S H01R 120.1 . . ?
C1 C2 H01G 119.1 . . ?
C3 C2 C1 121.86(17) . . ?
C3 C2 H01G 119.1 . . ?
C27 C28 H01H 109.5 . . ?
C27 C28 H01I 109.5 . . ?
C27 C28 H01J 109.5 . . ?
H01H C28 H01I 109.5 . . ?
H01H C28 H01J 109.5 . . ?
H01I C28 H01J 109.5 . . ?
C2S C1S H01S 120.0 . . ?
C2S C1S C6S 119.94(18) . . ?
C6S C1S H01S 120.0 . . ?
C5S C6S C1S 120.08(18) . . ?
C5S C6S H01T 120.0 . . ?
C1S C6S H01T 120.0 . . ?
C29 C30 H01K 120.2 . . ?
C31 C30 C29 119.68(18) . . ?
C31 C30 H01K 120.2 . . ?
C32 C31 H01L 119.9 . . ?
C30 C31 C32 120.24(17) . . ?
C30 C31 H01L 119.9 . . ?
N10 B1 N6 109.54(14) . . ?
N10 B1 N8 108.20(14) . . ?
N10 B1 H01M 109.9 . . ?
N6 B1 H01M 109.9 . . ?
N8 B1 N6 109.45(14) . . ?
N8 B1 H01M 109.9 . . ?
O2 C8 H01N 109.5 . . ?
O2 C8 H01O 109.5 . . ?
O2 C8 H01P 109.5 . . ?
H01N C8 H01O 109.5 . . ?
H01N C8 H01P 109.5 . . ?
H01O C8 H01P 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C7 N4 4.3(2) . . . . ?
Zn1 O1 C7 C6 -175.00(11) . . . . ?
Zn1 O2 N4 C7 -2.05(15) . . . . ?
Zn1 N9 N10 C37 174.96(11) . . . . ?
Zn1 N9 N10 B1 -2.14(18) . . . . ?
Zn1 N9 C35 C36 -173.35(14) . . . . ?
Zn1 N9 C35 C34 4.9(3) . . . . ?
Zn1 N7 N8 C17 166.99(11) . . . . ?
Zn1 N7 N8 B1 -13.88(17) . . . . ?
Zn1 N7 C15 C16 -160.86(14) . . . . ?
Zn1 N7 C15 C14 21.1(3) . . . . ?
Zn1 N5 C25 C26 -163.13(14) . . . . ?
Zn1 N5 C25 C24 18.2(3) . . . . ?
O1 C7 C6 C5 -178.25(16) . . . . ?
O1 C7 C6 C1 0.5(2) . . . . ?
O2 N4 C7 O1 -1.0(2) . . . . ?
O2 N4 C7 C6 178.30(13) . . . . ?
N9 N10 C37 C36 0.60(19) . . . . ?
N9 N10 C37 C38 -177.03(15) . . . . ?
N9 N10 B1 N6 -57.0(2) . . . . ?
N9 N10 B1 N8 62.26(19) . . . . ?
N9 C35 C36 C37 1.2(2) . . . . ?
N9 C35 C34 C29 -29.4(2) . . . . ?
N9 C35 C34 C33 151.91(17) . . . . ?
N10 N9 C35 C36 -0.80(19) . . . . ?
N10 N9 C35 C34 177.42(14) . . . . ?
N10 C37 C36 C35 -1.05(19) . . . . ?
N7 N8 C17 C16 0.21(19) . . . . ?
N7 N8 C17 C18 -179.67(16) . . . . ?
N7 N8 B1 N10 -50.52(19) . . . . ?
N7 N8 B1 N6 68.79(18) . . . . ?
N7 C15 C14 C9 37.4(2) . . . . ?
N7 C15 C14 C13 -145.56(17) . . . . ?
N6 N5 C25 C26 0.55(18) . . . . ?
N6 N5 C25 C24 -178.07(15) . . . . ?
N8 N7 C15 C16 0.76(18) . . . . ?
N8 N7 C15 C14 -177.28(15) . . . . ?
N5 N6 C27 C26 0.34(18) . . . . ?
N5 N6 C27 C28 178.82(15) . . . . ?
N5 N6 B1 N10 67.85(19) . . . . ?
N5 N6 B1 N8 -50.63(19) . . . . ?
N5 C25 C26 C27 -0.35(19) . . . . ?
N5 C25 C24 C19 30.8(2) . . . . ?
N5 C25 C24 C23 -149.87(17) . . . . ?
N3 N2 N1 C4 0.0(2) . . . . ?
N3 C5 C6 C7 -0.5(3) . . . . ?
N3 C5 C6 C1 -179.35(18) . . . . ?
N3 C5 C4 N1 0.2(2) . . . . ?
N3 C5 C4 C3 179.84(17) . . . . ?
N4 C7 C6 C5 2.4(2) . . . . ?
N4 C7 C6 C1 -178.81(16) . . . . ?
N2 N3 C5 C6 177.54(19) . . . . ?
N2 N3 C5 C4 -0.3(2) . . . . ?
N2 N1 C4 C5 -0.1(2) . . . . ?
N2 N1 C4 C3 -179.7(2) . . . . ?
N1 C4 C3 C2 179.05(19) . . . . ?
C37 N10 B1 N6 126.52(17) . . . . ?
C37 N10 B1 N8 -114.23(18) . . . . ?
C7 C6 C1 C2 -178.04(16) . . . . ?
C35 N9 N10 C37 0.13(18) . . . . ?
C35 N9 N10 B1 -176.98(14) . . . . ?
C35 C34 C29 C30 178.97(17) . . . . ?
C35 C34 C33 C32 -179.35(16) . . . . ?
C25 C26 C27 N6 0.00(19) . . . . ?
C25 C26 C27 C28 -178.37(17) . . . . ?
C25 C24 C23 C22 179.74(16) . . . . ?
C26 C25 C24 C19 -147.54(18) . . . . ?
C26 C25 C24 C23 31.8(3) . . . . ?
C27 N6 N5 Zn1 167.68(11) . . . . ?
C27 N6 N5 C25 -0.56(18) . . . . ?
C27 N6 B1 N10 -114.60(19) . . . . ?
C27 N6 B1 N8 126.92(18) . . . . ?
C5 N3 N2 N1 0.2(2) . . . . ?
C5 C6 C1 C2 0.8(3) . . . . ?
C5 C4 C3 C2 -0.4(3) . . . . ?
C16 C15 C14 C9 -140.24(18) . . . . ?
C16 C15 C14 C13 36.8(3) . . . . ?
C17 N8 B1 N10 128.42(17) . . . . ?
C17 N8 B1 N6 -112.27(18) . . . . ?
C17 C16 C15 N7 -0.6(2) . . . . ?
C17 C16 C15 C14 177.29(16) . . . . ?
C15 N7 N8 C17 -0.60(18) . . . . ?
C15 N7 N8 B1 178.53(14) . . . . ?
C15 C16 C17 N8 0.25(19) . . . . ?
C15 C16 C17 C18 -179.88(18) . . . . ?
C15 C14 C13 C12 -176.92(15) . . . . ?
C6 C5 C4 N1 -177.87(16) . . . . ?
C6 C5 C4 C3 1.7(3) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C9 C14 C13 C12 0.2(3) . . . . ?
C14 C9 C10 C11 -0.1(3) . . . . ?
C14 C13 C12 C11 -0.1(3) . . . . ?
C19 C24 C23 C22 -0.9(3) . . . . ?
C24 C25 C26 C27 178.15(17) . . . . ?
C24 C19 C20 C21 -1.2(3) . . . . ?
C24 C23 C22 C21 -0.1(3) . . . . ?
C36 C35 C34 C29 148.47(19) . . . . ?
C36 C35 C34 C33 -30.2(3) . . . . ?
C34 C35 C36 C37 -176.92(16) . . . . ?
C34 C29 C30 C31 0.9(3) . . . . ?
C34 C33 C32 C31 0.0(3) . . . . ?
C4 C5 C6 C7 177.01(16) . . . . ?
C4 C5 C6 C1 -1.9(3) . . . . ?
C4 C3 C2 C1 -0.6(3) . . . . ?
C29 C34 C33 C32 1.9(3) . . . . ?
C29 C30 C31 C32 1.1(3) . . . . ?
C38 C37 C36 C35 176.35(17) . . . . ?
C33 C34 C29 C30 -2.3(3) . . . . ?
C33 C32 C31 C30 -1.5(3) . . . . ?
C4S C5S C6S C1S 1.1(3) . . . . ?
C22 C21 C20 C19 0.2(3) . . . . ?
C20 C19 C24 C25 -179.12(16) . . . . ?
C20 C19 C24 C23 1.5(3) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C2S C1S C6S C5S -0.2(3) . . . . ?
C3S C4S C5S C6S -1.1(3) . . . . ?
C3S C2S C1S C6S -0.7(3) . . . . ?
C10 C9 C14 C15 177.01(16) . . . . ?
C10 C9 C14 C13 0.0(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C12 C11 C10 C9 0.1(3) . . . . ?
C5S C4S C3S C2S 0.1(3) . . . . ?
C1S C2S C3S C4S 0.8(3) . . . . ?
B1 N10 C37 C36 177.39(16) . . . . ?
B1 N10 C37 C38 -0.2(3) . . . . ?
B1 N6 N5 Zn1 -14.28(18) . . . . ?
B1 N6 N5 C25 177.48(14) . . . . ?
B1 N6 C27 C26 -177.40(16) . . . . ?
B1 N6 C27 C28 1.1(3) . . . . ?
B1 N8 C17 C16 -178.82(16) . . . . ?
B1 N8 C17 C18 1.3(3) . . . . ?
C8 O2 N4 C7 178.49(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_cohen_022421_mkj4_0m_a_sq
_audit_block_doi                 10.5517/ccdc.csd.cc292qbg
_database_code_depnum_ccdc_archive 'CCDC 2117775'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-08-27
_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 H36 B N7 O4 S Zn'
_chemical_formula_sum            'C38 H36 B N7 O4 S Zn'
_chemical_formula_weight         762.98
_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'
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      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                   9.780(2)
_cell_length_b                   17.966(4)
_cell_length_c                   23.194(5)
_cell_angle_alpha                87.678(3)
_cell_angle_beta                 87.319(3)
_cell_angle_gamma                84.581(3)
_cell_volume                     4050.0(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      24.905
_cell_measurement_theta_min      2.236
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.3967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0794 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.8083.
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    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_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  0.0905
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            82013
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.455
_diffrn_reflns_theta_min         1.414
_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 0.986
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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                11908
_reflns_number_total             16482
_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       'APEX2 v2013.6-2 (Bruker, 2013)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.285
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         16482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0760
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+21.4417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B02V(H9), B02W(H02W)
2.b Aromatic/amide H refined with riding coordinates:
 N00J(H), N00P(H00P), C00T(HA), C00Y(HB), C00Z(HC), C010(H010), C019(HD),
 C01B(H01B), C01D(H01D), C01E(HE), C01F(HF), C01H(HG), C01I(HH), C01J(H01J),
 C01L(H01L), C01M(H01M), C01N(HI), C01P(H01P), C01Q(HJ), C01S(HK), C01T(H01T),
 C01U(HL), C01V(HM), C01W(HN), C01X(H01X), C01Y(HO), C020(HP), C021(H021),
 C022(HQ), C024(H024), C025(H025), C026(H026), C027(HR), C028(HS), C02C(H02C),
 C02D(H02D), C02E(HW), C02F(H02F), C02G(H02G), C02H(H02H), C02I(HX), C02L(H02L),
  C02M(H2), C02P(H02P), C02S(H02S), C02T(H02T)
2.c Idealised Me refined as rotating group:
 C02A(HT,HU,HV), C02J(HY,HZ,H1), C02K(H02A,H02B,H02E), C02N(H02I,H02J,H02K),
 C02O(H02M,H02N,H02O), C02Q(H3,H4,H5), C02R(H6,H7,H8), C02U(H02Q,H02R,H02U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1a Zn 0.51553(5) 0.84864(3) 0.62095(2) 0.01417(14) Uani 1 1 d . . . . .
Zn1 Zn 0.01478(6) 0.42411(3) 0.15369(3) 0.01763(15) Uani 1 1 d . . . . .
S1a S 0.30145(12) 0.60626(7) 0.46511(6) 0.0208(3) Uani 1 1 d . . . . .
S1 S 0.19389(14) 0.74597(8) 0.26189(6) 0.0260(3) Uani 1 1 d . . . . .
O4a O 0.6275(3) 0.77869(18) 0.57474(15) 0.0180(7) Uani 1 1 d . . . . .
O4 O -0.0874(3) 0.5101(2) 0.18425(15) 0.0210(8) Uani 1 1 d . . . . .
O3a O 0.4177(3) 0.75481(18) 0.55333(15) 0.0184(7) Uani 1 1 d . . . . .
O3 O 0.1069(3) 0.56361(19) 0.18894(15) 0.0197(8) Uani 1 1 d . . . . .
O2a O 0.1589(3) 0.6344(2) 0.46642(16) 0.0280(9) Uani 1 1 d . . . . .
O1 O 0.1363(4) 0.8219(2) 0.26933(18) 0.0311(9) Uani 1 1 d . . . . .
O1a O 0.3525(4) 0.5547(2) 0.42206(17) 0.0301(9) Uani 1 1 d . . . . .
N2a N 0.3841(4) 0.9347(2) 0.59248(17) 0.0137(8) Uani 1 1 d . . . . .
N6a N 0.4087(4) 0.8235(2) 0.69547(18) 0.0172(9) Uani 1 1 d . . . . .
N2 N 0.1485(4) 0.4251(2) 0.08478(19) 0.0206(9) Uani 1 1 d . . . . .
N3a N 0.3284(4) 0.9775(2) 0.63718(17) 0.0159(9) Uani 1 1 d . . . . .
N7 N 0.1815(4) 0.2848(2) 0.16885(18) 0.0181(9) Uani 1 1 d . . . . .
N6 N 0.1212(4) 0.3423(2) 0.20140(18) 0.0187(9) Uani 1 1 d . . . . .
N7a N 0.3530(4) 0.8872(2) 0.72230(18) 0.0174(9) Uani 1 1 d . . . . .
N1a N 0.3865(4) 0.6806(2) 0.45775(19) 0.0178(9) Uani 1 1 d . . . . .
H H 0.342014 0.725459 0.456407 0.021 Uiso 1 1 calc R U . . .
N4a N 0.6256(4) 0.9232(2) 0.65968(18) 0.0169(9) Uani 1 1 d . . . . .
N3 N 0.2111(4) 0.3552(2) 0.07236(18) 0.0201(9) Uani 1 1 d . . . . .
O2 O 0.3279(4) 0.7332(3) 0.2350(2) 0.0408(11) Uani 1 1 d . . . . .
N4 N -0.0885(4) 0.3469(2) 0.11483(18) 0.0205(9) Uani 1 1 d . . . . .
N5a N 0.5440(4) 0.9689(2) 0.69597(18) 0.0151(8) Uani 1 1 d . . . . .
N1 N 0.0939(4) 0.7023(3) 0.2234(2) 0.0232(10) Uani 1 1 d . . . . .
H00P H 0.131663 0.680411 0.192503 0.028 Uiso 1 1 calc R U . . .
C15a C 0.3097(5) 0.9546(3) 0.5459(2) 0.0136(10) Uani 1 1 d . . . . .
N5 N -0.0031(5) 0.2891(2) 0.09577(19) 0.0233(10) Uani 1 1 d . . . . .
C6 C -0.1062(5) 0.6312(3) 0.2202(2) 0.0187(11) Uani 1 1 d . . . . .
C19a C 0.8532(5) 0.8837(3) 0.5749(2) 0.0195(11) Uani 1 1 d . . . . .
HA H 0.769407 0.900907 0.557464 0.023 Uiso 1 1 calc R U . . .
C6a C 0.6104(5) 0.7010(3) 0.4955(2) 0.0147(10) Uani 1 1 d . . . . .
C37 C 0.2421(5) 0.2307(3) 0.2031(2) 0.0196(11) Uani 1 1 d . . . . .
C5a C 0.5336(5) 0.6721(3) 0.4535(2) 0.0160(10) Uani 1 1 d . . . . .
C8a C 0.5445(5) 0.7464(3) 0.5442(2) 0.0146(10) Uani 1 1 d . . . . .
C1a C 0.7545(5) 0.6932(3) 0.4897(2) 0.0175(10) Uani 1 1 d . . . . .
HB H 0.807199 0.713021 0.517853 0.021 Uiso 1 1 calc R U . . .
C16a C 0.2051(5) 1.0097(3) 0.5612(2) 0.0175(10) Uani 1 1 d . . . . .
HC H 0.137052 1.033175 0.536829 0.021 Uiso 1 1 calc R U . . .
C29 C 0.1054(5) 0.4488(3) 0.2997(2) 0.0207(11) Uani 1 1 d . . . . .
H010 H 0.136223 0.471264 0.264259 0.025 Uiso 1 1 calc R U . . .
C35a C 0.3498(5) 0.7653(3) 0.7218(2) 0.0189(11) Uani 1 1 d . . . . .
C5 C -0.0488(5) 0.6963(3) 0.2351(2) 0.0229(12) Uani 1 1 d . . . . .
C34a C 0.3816(5) 0.6880(3) 0.7044(2) 0.0187(11) Uani 1 1 d . . . . .
C17a C 0.2200(5) 1.0230(3) 0.6179(2) 0.0175(10) Uani 1 1 d . . . . .
C14 C 0.1675(5) 0.5551(3) 0.0551(2) 0.0243(12) Uani 1 1 d . . . . .
C8 C -0.0215(5) 0.5642(3) 0.1958(2) 0.0208(11) Uani 1 1 d . . . . .
C24a C 0.8701(5) 0.8977(3) 0.6324(2) 0.0172(11) Uani 1 1 d . . . . .
C35 C 0.1469(5) 0.3223(3) 0.2571(2) 0.0176(10) Uani 1 1 d . . . . .
C29a C 0.5075(5) 0.6612(3) 0.6782(2) 0.0189(11) Uani 1 1 d . . . . .
HD H 0.576278 0.694519 0.669932 0.023 Uiso 1 1 calc R U . . .
C14a C 0.3459(5) 0.9224(3) 0.4893(2) 0.0158(10) Uani 1 1 d . . . . .
C36 C 0.2213(5) 0.2523(3) 0.2592(2) 0.0203(11) Uani 1 1 d . . . . .
H01B H 0.251790 0.224898 0.292788 0.024 Uiso 1 1 calc R U . . .
C34 C 0.1018(5) 0.3712(3) 0.3053(2) 0.0176(10) Uani 1 1 d . . . . .
C19 C -0.3303(5) 0.4607(3) 0.1161(2) 0.0203(11) Uani 1 1 d . . . . .
H01D H -0.251874 0.479347 0.096902 0.024 Uiso 1 1 calc R U . . .
C9a C 0.4813(5) 0.8993(3) 0.4726(2) 0.0173(10) Uani 1 1 d . . . . .
HE H 0.553225 0.906028 0.497482 0.021 Uiso 1 1 calc R U . . .
C21a C 1.0826(5) 0.8221(3) 0.5672(3) 0.0249(12) Uani 1 1 d . . . . .
HF H 1.155256 0.796453 0.545115 0.030 Uiso 1 1 calc R U . . .
C15 C 0.2153(5) 0.4767(3) 0.0526(2) 0.0205(11) Uani 1 1 d . . . . .
C20a C 0.9582(5) 0.8445(3) 0.5422(2) 0.0217(11) Uani 1 1 d . . . . .
HG H 0.944611 0.833368 0.503338 0.026 Uiso 1 1 calc R U . . .
C2a C 0.8205(5) 0.6567(3) 0.4429(2) 0.0253(12) Uani 1 1 d . . . . .
HH H 0.918069 0.649907 0.439917 0.030 Uiso 1 1 calc R U . . .
C1 C -0.2469(5) 0.6277(3) 0.2284(2) 0.0237(12) Uani 1 1 d . . . . .
H01J H -0.286312 0.584420 0.217239 0.028 Uiso 1 1 calc R U . . .
C25a C 0.7570(5) 0.9359(3) 0.6672(2) 0.0179(11) Uani 1 1 d . . . . .
C30 C 0.0639(5) 0.4926(3) 0.3460(2) 0.0243(12) Uani 1 1 d . . . . .
H01L H 0.065599 0.545319 0.342088 0.029 Uiso 1 1 calc R U . . .
C32 C 0.0174(5) 0.3836(3) 0.4041(2) 0.0269(13) Uani 1 1 d . . . . .
H01M H -0.012186 0.361185 0.439796 0.032 Uiso 1 1 calc R U . . .
C3a C 0.7438(5) 0.6302(3) 0.4006(2) 0.0246(12) Uani 1 1 d . . . . .
HI H 0.788516 0.606387 0.368112 0.029 Uiso 1 1 calc R U . . .
C24 C -0.3342(5) 0.3835(3) 0.1246(2) 0.0237(12) Uani 1 1 d . . . . .
C20 C -0.4381(5) 0.5108(3) 0.1349(2) 0.0244(12) Uani 1 1 d . . . . .
H01P H -0.433196 0.563024 0.128470 0.029 Uiso 1 1 calc R U . . .
C4a C 0.6000(5) 0.6387(3) 0.4062(2) 0.0216(11) Uani 1 1 d . . . . .
HJ H 0.547471 0.621120 0.376984 0.026 Uiso 1 1 calc R U . . .
C25 C -0.2170(5) 0.3306(3) 0.1074(2) 0.0228(12) Uani 1 1 d . . . . .
C10a C 0.5118(5) 0.8669(3) 0.4203(2) 0.0227(12) Uani 1 1 d . . . . .
HK H 0.604622 0.851339 0.409346 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3216(5) 0.4387(3) 0.0207(2) 0.0207(11) Uani 1 1 d . . . . .
H01T H 0.385316 0.460622 -0.005436 0.025 Uiso 1 1 calc R U . . .
C13a C 0.2421(5) 0.9134(3) 0.4510(2) 0.0188(11) Uani 1 1 d . . . . .
HL H 0.149476 0.930013 0.461448 0.023 Uiso 1 1 calc R U . . .
C26a C 0.7594(5) 0.9895(3) 0.7093(2) 0.0225(11) Uani 1 1 d . . . . .
HM H 0.838375 1.008451 0.723518 0.027 Uiso 1 1 calc R U . . .
C11a C 0.4082(5) 0.8568(3) 0.3834(2) 0.0222(11) Uani 1 1 d . . . . .
HN H 0.429918 0.833298 0.347780 0.027 Uiso 1 1 calc R U . . .
C23 C -0.4525(5) 0.3575(3) 0.1521(2) 0.0235(12) Uani 1 1 d . . . . .
H01X H -0.459277 0.305195 0.157389 0.028 Uiso 1 1 calc R U . . .
C36a C 0.2597(6) 0.7917(3) 0.7657(2) 0.0254(12) Uani 1 1 d . . . . .
HO H 0.205990 0.762469 0.791337 0.030 Uiso 1 1 calc R U . . .
C37a C 0.2624(5) 0.8677(3) 0.7651(2) 0.0233(12) Uani 1 1 d . . . . .
C33a C 0.2818(6) 0.6366(3) 0.7155(2) 0.0258(12) Uani 1 1 d . . . . .
HP H 0.194510 0.653544 0.732320 0.031 Uiso 1 1 calc R U . . .
C21 C -0.5545(5) 0.4841(3) 0.1634(2) 0.0271(13) Uani 1 1 d . . . . .
H021 H -0.628522 0.517993 0.176671 0.033 Uiso 1 1 calc R U . . .
C23a C 0.9954(5) 0.8744(3) 0.6572(3) 0.0234(12) Uani 1 1 d . . . . .
HQ H 1.008590 0.884164 0.696436 0.028 Uiso 1 1 calc R U . . .
C27a C 0.6239(5) 1.0093(3) 0.7261(2) 0.0213(11) Uani 1 1 d . . . . .
C33 C 0.0580(5) 0.3394(3) 0.3580(2) 0.0230(12) Uani 1 1 d . . . . .
H024 H 0.056142 0.286669 0.362222 0.028 Uiso 1 1 calc R U . . .
C9 C 0.0256(6) 0.5787(3) 0.0543(2) 0.0265(12) Uani 1 1 d . . . . .
H025 H -0.038627 0.543227 0.049118 0.032 Uiso 1 1 calc R U . . .
C2 C -0.3318(5) 0.6858(3) 0.2525(3) 0.0286(13) Uani 1 1 d . . . . .
H026 H -0.427961 0.682551 0.257858 0.034 Uiso 1 1 calc R U . . .
C30a C 0.5335(6) 0.5872(3) 0.6643(2) 0.0246(12) Uani 1 1 d . . . . .
HR H 0.618562 0.570170 0.645594 0.030 Uiso 1 1 calc R U . . .
C32a C 0.3088(6) 0.5632(3) 0.7025(2) 0.0288(13) Uani 1 1 d . . . . .
HS H 0.240473 0.529544 0.710646 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3176(5) 0.3632(3) 0.0341(2) 0.0248(12) Uani 1 1 d . . . . .
C18a C 0.1364(5) 1.0777(3) 0.6558(2) 0.0247(12) Uani 1 1 d . . . . .
HT H 0.071210 1.109260 0.632446 0.037 Uiso 1 1 calc R U . . .
HU H 0.197690 1.109230 0.673804 0.037 Uiso 1 1 calc R U . . .
HV H 0.085776 1.050369 0.685943 0.037 Uiso 1 1 calc R U . . .
C27 C -0.0769(5) 0.2342(3) 0.0774(2) 0.0246(12) Uani 1 1 d . . . . .
C31 C 0.0196(6) 0.4606(3) 0.3985(2) 0.0296(13) Uani 1 1 d . . . . .
H02C H -0.008883 0.491203 0.430145 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2594(6) 0.6089(3) 0.0604(3) 0.0303(13) Uani 1 1 d . . . . .
H02D H 0.355432 0.594444 0.058955 0.036 Uiso 1 1 calc R U . . .
C12a C 0.2726(5) 0.8809(3) 0.3985(2) 0.0218(11) Uani 1 1 d . . . . .
HW H 0.201567 0.875079 0.372882 0.026 Uiso 1 1 calc R U . . .
C22 C -0.5600(5) 0.4080(3) 0.1718(2) 0.0266(12) Uani 1 1 d . . . . .
H02F H -0.638273 0.389759 0.191352 0.032 Uiso 1 1 calc R U . . .
C26 C -0.2135(6) 0.2591(3) 0.0840(2) 0.0258(12) Uani 1 1 d . . . . .
H02G H -0.289873 0.233514 0.074799 0.031 Uiso 1 1 calc R U . . .
C10 C -0.0203(6) 0.6532(4) 0.0612(3) 0.0356(15) Uani 1 1 d . . . . .
H02H H -0.115767 0.668653 0.060276 0.043 Uiso 1 1 calc R U . . .
C31a C 0.4344(6) 0.5373(3) 0.6777(3) 0.0319(14) Uani 1 1 d . . . . .
HX H 0.453373 0.485767 0.669762 0.038 Uiso 1 1 calc R U . . .
C28a C 0.5677(6) 1.0653(3) 0.7691(3) 0.0310(13) Uani 1 1 d . . . . .
HY H 0.543594 1.039345 0.805565 0.047 Uiso 1 1 calc R U . . .
HZ H 0.485466 1.093782 0.754235 0.047 Uiso 1 1 calc R U . . .
H1 H 0.637219 1.099615 0.775584 0.047 Uiso 1 1 calc R U . . .
C38 C 0.3228(6) 0.1614(3) 0.1805(3) 0.0302(13) Uani 1 1 d . . . . .
H02A H 0.369055 0.133450 0.212329 0.045 Uiso 1 1 calc R U . . .
H02B H 0.391509 0.175782 0.151057 0.045 Uiso 1 1 calc R U . . .
H02E H 0.260144 0.129810 0.163361 0.045 Uiso 1 1 calc R U . . .
C4 C -0.1328(6) 0.7545(3) 0.2595(3) 0.0331(14) Uani 1 1 d . . . . .
H02L H -0.094544 0.798456 0.270040 0.040 Uiso 1 1 calc R U . . .
C22a C 1.1006(5) 0.8370(3) 0.6242(3) 0.0271(13) Uani 1 1 d . . . . .
H2 H 1.185922 0.821586 0.640988 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4091(6) 0.2972(3) 0.0129(3) 0.0331(14) Uani 1 1 d . . . . .
H02I H 0.355316 0.265451 -0.008848 0.050 Uiso 1 1 calc R U . . .
H02J H 0.448052 0.268266 0.045931 0.050 Uiso 1 1 calc R U . . .
H02K H 0.483609 0.314785 -0.012266 0.050 Uiso 1 1 calc R U . . .
C28 C -0.0126(6) 0.1613(3) 0.0543(3) 0.0361(15) Uani 1 1 d . . . . .
H02M H 0.055762 0.171338 0.023434 0.054 Uiso 1 1 calc R U . . .
H02N H -0.084003 0.133818 0.038992 0.054 Uiso 1 1 calc R U . . .
H02O H 0.032253 0.131303 0.085532 0.054 Uiso 1 1 calc R U . . .
C3 C -0.2732(6) 0.7484(4) 0.2684(3) 0.0370(15) Uani 1 1 d . . . . .
H02P H -0.329688 0.787989 0.285740 0.044 Uiso 1 1 calc R U . . .
C7a C 0.3394(6) 0.5658(4) 0.5337(3) 0.0361(15) Uani 1 1 d . . . . .
H3 H 0.307140 0.601226 0.563581 0.054 Uiso 1 1 calc R U . . .
H4 H 0.438908 0.553837 0.535770 0.054 Uiso 1 1 calc R U . . .
H5 H 0.293071 0.519929 0.539998 0.054 Uiso 1 1 calc R U . . .
C38a C 0.1834(7) 0.9239(3) 0.8029(3) 0.0373(15) Uani 1 1 d . . . . .
H6 H 0.120022 0.956719 0.779616 0.056 Uiso 1 1 calc R U . . .
H7 H 0.247484 0.953963 0.820722 0.056 Uiso 1 1 calc R U . . .
H8 H 0.130990 0.897840 0.833224 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2125(7) 0.6831(3) 0.0677(3) 0.0416(16) Uani 1 1 d . . . . .
H02S H 0.276049 0.719245 0.071581 0.050 Uiso 1 1 calc R U . . .
C11 C 0.0711(7) 0.7048(3) 0.0693(3) 0.0374(15) Uani 1 1 d . . . . .
H02T H 0.038455 0.755321 0.075948 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1917(7) 0.6999(4) 0.3305(3) 0.0402(16) Uani 1 1 d . . . . .
H02Q H 0.237839 0.728441 0.357666 0.060 Uiso 1 1 calc R U . . .
H02R H 0.239639 0.649663 0.327680 0.060 Uiso 1 1 calc R U . . .
H02U H 0.096274 0.695940 0.344313 0.060 Uiso 1 1 calc R U . . .
B1a B 0.3864(6) 0.9655(3) 0.6984(3) 0.0175(12) Uani 1 1 d . . . . .
H9 H 0.341766 1.004754 0.724289 0.021 Uiso 1 1 calc R U . . .
B1 B 0.1556(6) 0.2860(3) 0.1021(3) 0.0220(13) Uani 1 1 d . . . . .
H02W H 0.201779 0.239620 0.084689 0.026 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
Zn1a O4a 1.915(3) . ?
Zn1a N2a 2.024(4) . ?
Zn1a N6a 2.035(4) . ?
Zn1a N4a 2.055(4) . ?
Zn1 O4 1.902(3) . ?
Zn1 N2 2.018(4) . ?
Zn1 N6 2.039(4) . ?
Zn1 N4 2.052(4) . ?
S1a O2a 1.437(4) . ?
S1a O1a 1.430(4) . ?
S1a N1a 1.637(4) . ?
S1a C7a 1.763(6) . ?
S1 O1 1.440(4) . ?
S1 O2 1.427(4) . ?
S1 N1 1.628(4) . ?
S1 C7 1.764(6) . ?
O4a C8a 1.294(6) . ?
O4 C8 1.261(6) . ?
O3a C8a 1.244(6) . ?
O3 C8 1.257(6) . ?
N2a N3a 1.377(5) . ?
N2a C15a 1.348(6) . ?
N6a N7a 1.380(6) . ?
N6a C35a 1.351(6) . ?
N2 N3 1.379(6) . ?
N2 C15 1.361(6) . ?
N3a C17a 1.358(6) . ?
N3a B1a 1.553(7) . ?
N7 N6 1.375(6) . ?
N7 C37 1.341(6) . ?
N7 B1 1.579(7) . ?
N6 C35 1.356(6) . ?
N7a C37a 1.357(6) . ?
N7a B1a 1.549(7) . ?
N1a H 0.8800 . ?
N1a C5a 1.431(6) . ?
N4a N5a 1.374(6) . ?
N4a C25a 1.346(6) . ?
N3 C17 1.350(7) . ?
N3 B1 1.531(7) . ?
N4 N5 1.346(6) . ?
N4 C25 1.337(6) . ?
N5a C27a 1.351(6) . ?
N5a B1a 1.547(7) . ?
N1 H00P 0.8800 . ?
N1 C5 1.423(6) . ?
C15a C16a 1.398(7) . ?
C15a C14a 1.470(7) . ?
N5 C27 1.368(7) . ?
N5 B1 1.561(7) . ?
C6 C5 1.406(7) . ?
C6 C8 1.509(7) . ?
C6 C1 1.387(7) . ?
C19a HA 0.9500 . ?
C19a C24a 1.389(7) . ?
C19a C20a 1.399(7) . ?
C6a C5a 1.401(7) . ?
C6a C8a 1.506(7) . ?
C6a C1a 1.403(6) . ?
C37 C36 1.373(7) . ?
C37 C38 1.510(7) . ?
C5a C4a 1.379(7) . ?
C1a HB 0.9500 . ?
C1a C2a 1.392(7) . ?
C16a HC 0.9500 . ?
C16a C17a 1.363(7) . ?
C29 H010 0.9500 . ?
C29 C34 1.399(7) . ?
C29 C30 1.380(8) . ?
C35a C34a 1.462(7) . ?
C35a C36a 1.383(7) . ?
C5 C4 1.390(7) . ?
C34a C29a 1.401(7) . ?
C34a C33a 1.413(7) . ?
C17a C18a 1.504(7) . ?
C14 C15 1.444(8) . ?
C14 C9 1.413(7) . ?
C14 C13 1.394(8) . ?
C24a C25a 1.471(7) . ?
C24a C23a 1.398(7) . ?
C35 C36 1.392(7) . ?
C35 C34 1.475(7) . ?
C29a HD 0.9500 . ?
C29a C30a 1.378(7) . ?
C14a C9a 1.392(7) . ?
C14a C13a 1.404(7) . ?
C36 H01B 0.9500 . ?
C34 C33 1.395(7) . ?
C19 H01D 0.9500 . ?
C19 C24 1.397(8) . ?
C19 C20 1.385(7) . ?
C9a HE 0.9500 . ?
C9a C10a 1.375(7) . ?
C21a HF 0.9500 . ?
C21a C20a 1.391(7) . ?
C21a C22a 1.381(8) . ?
C15 C16 1.388(7) . ?
C20a HG 0.9500 . ?
C2a HH 0.9500 . ?
C2a C3a 1.388(8) . ?
C1 H01J 0.9500 . ?
C1 C2 1.390(7) . ?
C25a C26a 1.402(7) . ?
C30 H01L 0.9500 . ?
C30 C31 1.393(8) . ?
C32 H01M 0.9500 . ?
C32 C33 1.378(8) . ?
C32 C31 1.387(8) . ?
C3a HI 0.9500 . ?
C3a C4a 1.401(7) . ?
C24 C25 1.469(7) . ?
C24 C23 1.405(7) . ?
C20 H01P 0.9500 . ?
C20 C21 1.404(7) . ?
C4a HJ 0.9500 . ?
C25 C26 1.411(8) . ?
C10a HK 0.9500 . ?
C10a C11a 1.386(7) . ?
C16 H01T 0.9500 . ?
C16 C17 1.385(7) . ?
C13a HL 0.9500 . ?
C13a C12a 1.381(7) . ?
C26a HM 0.9500 . ?
C26a C27a 1.381(8) . ?
C11a HN 0.9500 . ?
C11a C12a 1.388(7) . ?
C23 H01X 0.9500 . ?
C23 C22 1.396(8) . ?
C36a HO 0.9500 . ?
C36a C37a 1.369(8) . ?
C37a C38a 1.499(8) . ?
C33a HP 0.9500 . ?
C33a C32a 1.364(8) . ?
C21 H021 0.9500 . ?
C21 C22 1.377(8) . ?
C23a HQ 0.9500 . ?
C23a C22a 1.391(8) . ?
C27a C28a 1.495(7) . ?
C33 H024 0.9500 . ?
C9 H025 0.9500 . ?
C9 C10 1.384(8) . ?
C2 H026 0.9500 . ?
C2 C3 1.379(8) . ?
C30a HR 0.9500 . ?
C30a C31a 1.398(8) . ?
C32a HS 0.9500 . ?
C32a C31a 1.380(8) . ?
C17 C18 1.501(8) . ?
C18a HT 0.9800 . ?
C18a HU 0.9800 . ?
C18a HV 0.9800 . ?
C27 C26 1.372(8) . ?
C27 C28 1.506(8) . ?
C31 H02C 0.9500 . ?
C13 H02D 0.9500 . ?
C13 C12 1.382(8) . ?
C12a HW 0.9500 . ?
C22 H02F 0.9500 . ?
C26 H02G 0.9500 . ?
C10 H02H 0.9500 . ?
C10 C11 1.371(9) . ?
C31a HX 0.9500 . ?
C28a HY 0.9800 . ?
C28a HZ 0.9800 . ?
C28a H1 0.9800 . ?
C38 H02A 0.9800 . ?
C38 H02B 0.9800 . ?
C38 H02E 0.9800 . ?
C4 H02L 0.9500 . ?
C4 C3 1.393(8) . ?
C22a H2 0.9500 . ?
C18 H02I 0.9800 . ?
C18 H02J 0.9800 . ?
C18 H02K 0.9800 . ?
C28 H02M 0.9800 . ?
C28 H02N 0.9800 . ?
C28 H02O 0.9800 . ?
C3 H02P 0.9500 . ?
C7a H3 0.9800 . ?
C7a H4 0.9800 . ?
C7a H5 0.9800 . ?
C38a H6 0.9800 . ?
C38a H7 0.9800 . ?
C38a H8 0.9800 . ?
C12 H02S 0.9500 . ?
C12 C11 1.400(9) . ?
C11 H02T 0.9500 . ?
C7 H02Q 0.9800 . ?
C7 H02R 0.9800 . ?
C7 H02U 0.9800 . ?
B1a H9 1.0000 . ?
B1 H02W 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
O4a Zn1a N2a 127.00(16) . . ?
O4a Zn1a N6a 125.78(15) . . ?
O4a Zn1a N4a 113.49(15) . . ?
N2a Zn1a N6a 97.63(16) . . ?
N2a Zn1a N4a 89.70(16) . . ?
N6a Zn1a N4a 93.23(17) . . ?
O4 Zn1 N2 125.04(17) . . ?
O4 Zn1 N6 125.03(16) . . ?
O4 Zn1 N4 118.75(16) . . ?
N2 Zn1 N6 97.39(17) . . ?
N2 Zn1 N4 89.59(17) . . ?
N6 Zn1 N4 91.50(17) . . ?
O2a S1a N1a 105.2(2) . . ?
O2a S1a C7a 108.2(3) . . ?
O1a S1a O2a 119.2(2) . . ?
O1a S1a N1a 108.7(2) . . ?
O1a S1a C7a 108.7(3) . . ?
N1a S1a C7a 105.9(3) . . ?
O1 S1 N1 109.9(2) . . ?
O1 S1 C7 107.4(3) . . ?
O2 S1 O1 118.7(3) . . ?
O2 S1 N1 105.4(2) . . ?
O2 S1 C7 109.2(3) . . ?
N1 S1 C7 105.4(3) . . ?
C8a O4a Zn1a 106.4(3) . . ?
C8 O4 Zn1 117.4(3) . . ?
N3a N2a Zn1a 111.7(3) . . ?
C15a N2a Zn1a 139.1(3) . . ?
C15a N2a N3a 107.1(4) . . ?
N7a N6a Zn1a 111.6(3) . . ?
C35a N6a Zn1a 139.7(4) . . ?
C35a N6a N7a 106.9(4) . . ?
N3 N2 Zn1 113.3(3) . . ?
C15 N2 Zn1 137.5(4) . . ?
C15 N2 N3 107.8(4) . . ?
N2a N3a B1a 120.2(4) . . ?
C17a N3a N2a 108.8(4) . . ?
C17a N3a B1a 130.8(4) . . ?
N6 N7 B1 119.0(4) . . ?
C37 N7 N6 110.3(4) . . ?
C37 N7 B1 130.1(4) . . ?
N7 N6 Zn1 113.2(3) . . ?
C35 N6 Zn1 140.5(4) . . ?
C35 N6 N7 106.1(4) . . ?
N6a N7a B1a 120.5(4) . . ?
C37a N7a N6a 109.0(4) . . ?
C37a N7a B1a 130.2(4) . . ?
S1a N1a H 120.1 . . ?
C5a N1a S1a 119.7(3) . . ?
C5a N1a H 120.1 . . ?
N5a N4a Zn1a 112.1(3) . . ?
C25a N4a Zn1a 139.8(3) . . ?
C25a N4a N5a 107.4(4) . . ?
N2 N3 B1 119.2(4) . . ?
C17 N3 N2 108.9(4) . . ?
C17 N3 B1 131.9(4) . . ?
N5 N4 Zn1 112.0(3) . . ?
C25 N4 Zn1 140.1(4) . . ?
C25 N4 N5 107.4(4) . . ?
N4a N5a B1a 119.6(4) . . ?
C27a N5a N4a 109.5(4) . . ?
C27a N5a B1a 130.9(4) . . ?
S1 N1 H00P 117.0 . . ?
C5 N1 S1 126.0(4) . . ?
C5 N1 H00P 117.0 . . ?
N2a C15a C16a 109.0(4) . . ?
N2a C15a C14a 121.6(4) . . ?
C16a C15a C14a 129.3(4) . . ?
N4 N5 C27 110.2(4) . . ?
N4 N5 B1 121.6(4) . . ?
C27 N5 B1 127.8(4) . . ?
C5 C6 C8 123.0(4) . . ?
C1 C6 C5 119.0(5) . . ?
C1 C6 C8 118.1(5) . . ?
C24a C19a HA 119.7 . . ?
C24a C19a C20a 120.7(5) . . ?
C20a C19a HA 119.7 . . ?
C5a C6a C8a 122.4(4) . . ?
C5a C6a C1a 119.5(4) . . ?
C1a C6a C8a 117.9(4) . . ?
N7 C37 C36 107.9(4) . . ?
N7 C37 C38 123.4(5) . . ?
C36 C37 C38 128.7(5) . . ?
C6a C5a N1a 120.6(4) . . ?
C4a C5a N1a 119.6(4) . . ?
C4a C5a C6a 119.8(4) . . ?
O4a C8a C6a 115.8(4) . . ?
O3a C8a O4a 121.9(4) . . ?
O3a C8a C6a 122.2(4) . . ?
C6a C1a HB 119.9 . . ?
C2a C1a C6a 120.2(5) . . ?
C2a C1a HB 119.9 . . ?
C15a C16a HC 126.8 . . ?
C17a C16a C15a 106.4(4) . . ?
C17a C16a HC 126.8 . . ?
C34 C29 H010 120.2 . . ?
C30 C29 H010 120.2 . . ?
C30 C29 C34 119.5(5) . . ?
N6a C35a C34a 122.9(4) . . ?
N6a C35a C36a 109.1(5) . . ?
C36a C35a C34a 128.0(5) . . ?
C6 C5 N1 119.4(5) . . ?
C4 C5 N1 121.0(5) . . ?
C4 C5 C6 119.6(5) . . ?
C29a C34a C35a 123.5(4) . . ?
C29a C34a C33a 117.5(5) . . ?
C33a C34a C35a 118.9(5) . . ?
N3a C17a C16a 108.6(4) . . ?
N3a C17a C18a 122.6(5) . . ?
C16a C17a C18a 128.8(5) . . ?
C9 C14 C15 120.5(5) . . ?
C13 C14 C15 121.0(5) . . ?
C13 C14 C9 118.5(5) . . ?
O4 C8 C6 115.8(4) . . ?
O3 C8 O4 123.5(4) . . ?
O3 C8 C6 120.7(5) . . ?
C19a C24a C25a 120.4(4) . . ?
C19a C24a C23a 119.4(5) . . ?
C23a C24a C25a 120.3(5) . . ?
N6 C35 C36 109.2(5) . . ?
N6 C35 C34 122.4(4) . . ?
C36 C35 C34 128.5(5) . . ?
C34a C29a HD 119.4 . . ?
C30a C29a C34a 121.1(5) . . ?
C30a C29a HD 119.4 . . ?
C9a C14a C15a 121.7(4) . . ?
C9a C14a C13a 118.5(5) . . ?
C13a C14a C15a 119.8(4) . . ?
C37 C36 C35 106.6(5) . . ?
C37 C36 H01B 126.7 . . ?
C35 C36 H01B 126.7 . . ?
C29 C34 C35 121.3(4) . . ?
C33 C34 C29 119.2(5) . . ?
C33 C34 C35 119.5(5) . . ?
C24 C19 H01D 119.2 . . ?
C20 C19 H01D 119.2 . . ?
C20 C19 C24 121.6(5) . . ?
C14a C9a HE 119.7 . . ?
C10a C9a C14a 120.5(5) . . ?
C10a C9a HE 119.7 . . ?
C20a C21a HF 120.0 . . ?
C22a C21a HF 120.0 . . ?
C22a C21a C20a 120.0(5) . . ?
N2 C15 C14 119.9(5) . . ?
N2 C15 C16 108.0(5) . . ?
C16 C15 C14 132.1(5) . . ?
C19a C20a HG 120.3 . . ?
C21a C20a C19a 119.4(5) . . ?
C21a C20a HG 120.3 . . ?
C1a C2a HH 120.0 . . ?
C3a C2a C1a 120.0(5) . . ?
C3a C2a HH 120.0 . . ?
C6 C1 H01J 119.1 . . ?
C6 C1 C2 121.8(5) . . ?
C2 C1 H01J 119.1 . . ?
N4a C25a C24a 120.8(4) . . ?
N4a C25a C26a 108.9(4) . . ?
C26a C25a C24a 130.3(4) . . ?
C29 C30 H01L 119.5 . . ?
C29 C30 C31 121.0(5) . . ?
C31 C30 H01L 119.5 . . ?
C33 C32 H01M 119.9 . . ?
C33 C32 C31 120.1(5) . . ?
C31 C32 H01M 119.9 . . ?
C2a C3a HI 120.2 . . ?
C2a C3a C4a 119.6(5) . . ?
C4a C3a HI 120.2 . . ?
C19 C24 C25 121.6(5) . . ?
C19 C24 C23 118.0(5) . . ?
C23 C24 C25 120.3(5) . . ?
C19 C20 H01P 120.1 . . ?
C19 C20 C21 119.8(5) . . ?
C21 C20 H01P 120.1 . . ?
C5a C4a C3a 120.9(5) . . ?
C5a C4a HJ 119.6 . . ?
C3a C4a HJ 119.6 . . ?
N4 C25 C24 120.2(5) . . ?
N4 C25 C26 109.3(5) . . ?
C26 C25 C24 130.5(5) . . ?
C9a C10a HK 119.8 . . ?
C9a C10a C11a 120.4(5) . . ?
C11a C10a HK 119.8 . . ?
C15 C16 H01T 126.3 . . ?
C17 C16 C15 107.3(4) . . ?
C17 C16 H01T 126.3 . . ?
C14a C13a HL 119.5 . . ?
C12a C13a C14a 121.1(5) . . ?
C12a C13a HL 119.5 . . ?
C25a C26a HM 126.9 . . ?
C27a C26a C25a 106.2(4) . . ?
C27a C26a HM 126.9 . . ?
C10a C11a HN 119.9 . . ?
C10a C11a C12a 120.2(5) . . ?
C12a C11a HN 119.9 . . ?
C24 C23 H01X 119.9 . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H01X 119.9 . . ?
C35a C36a HO 126.5 . . ?
C37a C36a C35a 107.1(5) . . ?
C37a C36a HO 126.5 . . ?
N7a C37a C36a 107.9(5) . . ?
N7a C37a C38a 122.7(5) . . ?
C36a C37a C38a 129.3(5) . . ?
C34a C33a HP 119.4 . . ?
C32a C33a C34a 121.1(5) . . ?
C32a C33a HP 119.4 . . ?
C20 C21 H021 120.4 . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 H021 120.4 . . ?
C24a C23a HQ 120.2 . . ?
C22a C23a C24a 119.7(5) . . ?
C22a C23a HQ 120.2 . . ?
N5a C27a C26a 108.1(4) . . ?
N5a C27a C28a 123.4(5) . . ?
C26a C27a C28a 128.6(5) . . ?
C34 C33 H024 119.6 . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 H024 119.6 . . ?
C14 C9 H025 119.9 . . ?
C10 C9 C14 120.2(6) . . ?
C10 C9 H025 119.9 . . ?
C1 C2 H026 120.8 . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H026 120.8 . . ?
C29a C30a HR 120.1 . . ?
C29a C30a C31a 119.9(5) . . ?
C31a C30a HR 120.1 . . ?
C33a C32a HS 119.7 . . ?
C33a C32a C31a 120.6(5) . . ?
C31a C32a HS 119.7 . . ?
N3 C17 C16 107.9(5) . . ?
N3 C17 C18 122.0(5) . . ?
C16 C17 C18 130.1(5) . . ?
C17a C18a HT 109.5 . . ?
C17a C18a HU 109.5 . . ?
C17a C18a HV 109.5 . . ?
HT C18a HU 109.5 . . ?
HT C18a HV 109.5 . . ?
HU C18a HV 109.5 . . ?
N5 C27 C26 107.4(5) . . ?
N5 C27 C28 123.8(5) . . ?
C26 C27 C28 128.8(5) . . ?
C30 C31 H02C 120.4 . . ?
C32 C31 C30 119.3(5) . . ?
C32 C31 H02C 120.4 . . ?
C14 C13 H02D 119.6 . . ?
C12 C13 C14 120.8(6) . . ?
C12 C13 H02D 119.6 . . ?
C13a C12a C11a 119.2(5) . . ?
C13a C12a HW 120.4 . . ?
C11a C12a HW 120.4 . . ?
C23 C22 H02F 119.5 . . ?
C21 C22 C23 121.1(5) . . ?
C21 C22 H02F 119.5 . . ?
C25 C26 H02G 127.2 . . ?
C27 C26 C25 105.7(5) . . ?
C27 C26 H02G 127.2 . . ?
C9 C10 H02H 119.7 . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 H02H 119.7 . . ?
C30a C31a HX 120.2 . . ?
C32a C31a C30a 119.6(5) . . ?
C32a C31a HX 120.2 . . ?
C27a C28a HY 109.5 . . ?
C27a C28a HZ 109.5 . . ?
C27a C28a H1 109.5 . . ?
HY C28a HZ 109.5 . . ?
HY C28a H1 109.5 . . ?
HZ C28a H1 109.5 . . ?
C37 C38 H02A 109.5 . . ?
C37 C38 H02B 109.5 . . ?
C37 C38 H02E 109.5 . . ?
H02A C38 H02B 109.5 . . ?
H02A C38 H02E 109.5 . . ?
H02B C38 H02E 109.5 . . ?
C5 C4 H02L 120.1 . . ?
C5 C4 C3 119.8(5) . . ?
C3 C4 H02L 120.1 . . ?
C21a C22a C23a 120.8(5) . . ?
C21a C22a H2 119.6 . . ?
C23a C22a H2 119.6 . . ?
C17 C18 H02I 109.5 . . ?
C17 C18 H02J 109.5 . . ?
C17 C18 H02K 109.5 . . ?
H02I C18 H02J 109.5 . . ?
H02I C18 H02K 109.5 . . ?
H02J C18 H02K 109.5 . . ?
C27 C28 H02M 109.5 . . ?
C27 C28 H02N 109.5 . . ?
C27 C28 H02O 109.5 . . ?
H02M C28 H02N 109.5 . . ?
H02M C28 H02O 109.5 . . ?
H02N C28 H02O 109.5 . . ?
C2 C3 C4 121.3(5) . . ?
C2 C3 H02P 119.4 . . ?
C4 C3 H02P 119.4 . . ?
S1a C7a H3 109.5 . . ?
S1a C7a H4 109.5 . . ?
S1a C7a H5 109.5 . . ?
H3 C7a H4 109.5 . . ?
H3 C7a H5 109.5 . . ?
H4 C7a H5 109.5 . . ?
C37a C38a H6 109.5 . . ?
C37a C38a H7 109.5 . . ?
C37a C38a H8 109.5 . . ?
H6 C38a H7 109.5 . . ?
H6 C38a H8 109.5 . . ?
H7 C38a H8 109.5 . . ?
C13 C12 H02S 120.1 . . ?
C13 C12 C11 119.8(6) . . ?
C11 C12 H02S 120.1 . . ?
C10 C11 C12 120.1(6) . . ?
C10 C11 H02T 120.0 . . ?
C12 C11 H02T 120.0 . . ?
S1 C7 H02Q 109.5 . . ?
S1 C7 H02R 109.5 . . ?
S1 C7 H02U 109.5 . . ?
H02Q C7 H02R 109.5 . . ?
H02Q C7 H02U 109.5 . . ?
H02R C7 H02U 109.5 . . ?
N3a B1a H9 109.6 . . ?
N7a B1a N3a 108.0(4) . . ?
N7a B1a H9 109.6 . . ?
N5a B1a N3a 110.9(4) . . ?
N5a B1a N7a 109.1(4) . . ?
N5a B1a H9 109.6 . . ?
N7 B1 H02W 110.0 . . ?
N3 B1 N7 109.8(4) . . ?
N3 B1 N5 109.9(4) . . ?
N3 B1 H02W 110.0 . . ?
N5 B1 N7 107.2(4) . . ?
N5 B1 H02W 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
Zn1a O4a C8a O3a -10.0(5) . . . . ?
Zn1a O4a C8a C6a 167.5(3) . . . . ?
Zn1a N2a N3a C17a -166.4(3) . . . . ?
Zn1a N2a N3a B1a 10.3(5) . . . . ?
Zn1a N2a C15a C16a 160.2(4) . . . . ?
Zn1a N2a C15a C14a -22.4(7) . . . . ?
Zn1a N6a N7a C37a 168.5(3) . . . . ?
Zn1a N6a N7a B1a -5.8(5) . . . . ?
Zn1a N6a C35a C34a 16.9(8) . . . . ?
Zn1a N6a C35a C36a -163.3(4) . . . . ?
Zn1a N4a N5a C27a 171.6(3) . . . . ?
Zn1a N4a N5a B1a -6.4(5) . . . . ?
Zn1a N4a C25a C24a 14.2(8) . . . . ?
Zn1a N4a C25a C26a -167.6(4) . . . . ?
Zn1 O4 C8 O3 -1.1(7) . . . . ?
Zn1 O4 C8 C6 -179.7(3) . . . . ?
Zn1 N2 N3 C17 -167.5(3) . . . . ?
Zn1 N2 N3 B1 11.7(5) . . . . ?
Zn1 N2 C15 C14 -17.6(8) . . . . ?
Zn1 N2 C15 C16 163.9(4) . . . . ?
Zn1 N6 C35 C36 173.9(4) . . . . ?
Zn1 N6 C35 C34 -7.3(8) . . . . ?
Zn1 N4 N5 C27 171.8(3) . . . . ?
Zn1 N4 N5 B1 -1.8(6) . . . . ?
Zn1 N4 C25 C24 9.4(8) . . . . ?
Zn1 N4 C25 C26 -169.1(4) . . . . ?
S1a N1a C5a C6a -117.3(5) . . . . ?
S1a N1a C5a C4a 65.9(6) . . . . ?
S1 N1 C5 C6 -147.2(4) . . . . ?
S1 N1 C5 C4 34.7(8) . . . . ?
O2a S1a N1a C5a -178.5(4) . . . . ?
O1 S1 N1 C5 -54.0(5) . . . . ?
O1a S1a N1a C5a -49.7(4) . . . . ?
N2a N3a C17a C16a 0.2(5) . . . . ?
N2a N3a C17a C18a -179.5(4) . . . . ?
N2a N3a B1a N7a -67.0(5) . . . . ?
N2a N3a B1a N5a 52.4(5) . . . . ?
N2a C15a C16a C17a 0.8(5) . . . . ?
N2a C15a C14a C9a -30.0(7) . . . . ?
N2a C15a C14a C13a 149.0(4) . . . . ?
N6a N7a C37a C36a -0.2(6) . . . . ?
N6a N7a C37a C38a 180.0(5) . . . . ?
N6a N7a B1a N3a 63.8(5) . . . . ?
N6a N7a B1a N5a -56.8(6) . . . . ?
N6a C35a C34a C29a 27.5(8) . . . . ?
N6a C35a C34a C33a -153.9(5) . . . . ?
N6a C35a C36a C37a 1.1(6) . . . . ?
N2 N3 C17 C16 -1.4(6) . . . . ?
N2 N3 C17 C18 178.5(5) . . . . ?
N2 N3 B1 N7 -67.2(6) . . . . ?
N2 N3 B1 N5 50.5(6) . . . . ?
N2 C15 C16 C17 0.2(6) . . . . ?
N3a N2a C15a C16a -0.7(5) . . . . ?
N3a N2a C15a C14a 176.7(4) . . . . ?
N7 N6 C35 C36 -0.8(5) . . . . ?
N7 N6 C35 C34 178.0(4) . . . . ?
N7 C37 C36 C35 -0.6(5) . . . . ?
N6 N7 C37 C36 0.2(5) . . . . ?
N6 N7 C37 C38 -177.3(4) . . . . ?
N6 N7 B1 N3 61.8(5) . . . . ?
N6 N7 B1 N5 -57.5(5) . . . . ?
N6 C35 C36 C37 0.9(5) . . . . ?
N6 C35 C34 C29 -37.9(7) . . . . ?
N6 C35 C34 C33 143.7(5) . . . . ?
N7a N6a C35a C34a 179.0(4) . . . . ?
N7a N6a C35a C36a -1.2(5) . . . . ?
N1a C5a C4a C3a 179.5(5) . . . . ?
N4a N5a C27a C26a -0.2(5) . . . . ?
N4a N5a C27a C28a 179.3(5) . . . . ?
N4a N5a B1a N3a -54.3(5) . . . . ?
N4a N5a B1a N7a 64.5(5) . . . . ?
N4a C25a C26a C27a -0.9(6) . . . . ?
N3 N2 C15 C14 177.4(4) . . . . ?
N3 N2 C15 C16 -1.1(5) . . . . ?
O2 S1 N1 C5 176.9(4) . . . . ?
N4 N5 C27 C26 1.3(6) . . . . ?
N4 N5 C27 C28 -179.0(5) . . . . ?
N4 N5 B1 N7 61.8(6) . . . . ?
N4 N5 B1 N3 -57.5(6) . . . . ?
N4 C25 C26 C27 -0.6(6) . . . . ?
N5a N4a C25a C24a -177.3(4) . . . . ?
N5a N4a C25a C26a 0.8(5) . . . . ?
N1 C5 C4 C3 177.4(6) . . . . ?
C15a N2a N3a C17a 0.3(5) . . . . ?
C15a N2a N3a B1a 177.0(4) . . . . ?
C15a C16a C17a N3a -0.6(5) . . . . ?
C15a C16a C17a C18a 179.0(5) . . . . ?
C15a C14a C9a C10a 177.6(4) . . . . ?
C15a C14a C13a C12a -177.6(4) . . . . ?
N5 N4 C25 C24 179.8(4) . . . . ?
N5 N4 C25 C26 1.4(6) . . . . ?
N5 C27 C26 C25 -0.4(6) . . . . ?
C6 C5 C4 C3 -0.7(9) . . . . ?
C6 C1 C2 C3 0.1(9) . . . . ?
C19a C24a C25a N4a 36.4(7) . . . . ?
C19a C24a C25a C26a -141.3(5) . . . . ?
C19a C24a C23a C22a -0.7(7) . . . . ?
C6a C5a C4a C3a 2.7(8) . . . . ?
C6a C1a C2a C3a 2.4(8) . . . . ?
C37 N7 N6 Zn1 -176.0(3) . . . . ?
C37 N7 N6 C35 0.4(5) . . . . ?
C37 N7 B1 N3 -127.6(5) . . . . ?
C37 N7 B1 N5 113.1(5) . . . . ?
C5a C6a C8a O4a -170.2(4) . . . . ?
C5a C6a C8a O3a 7.3(7) . . . . ?
C5a C6a C1a C2a -0.5(7) . . . . ?
C8a C6a C5a N1a -4.5(7) . . . . ?
C8a C6a C5a C4a 172.3(4) . . . . ?
C8a C6a C1a C2a -175.1(5) . . . . ?
C1a C6a C5a N1a -178.8(4) . . . . ?
C1a C6a C5a C4a -2.0(7) . . . . ?
C1a C6a C8a O4a 4.2(6) . . . . ?
C1a C6a C8a O3a -178.3(4) . . . . ?
C1a C2a C3a C4a -1.7(8) . . . . ?
C16a C15a C14a C9a 146.8(5) . . . . ?
C16a C15a C14a C13a -34.2(7) . . . . ?
C29 C34 C33 C32 0.6(7) . . . . ?
C29 C30 C31 C32 0.1(8) . . . . ?
C35a N6a N7a C37a 0.9(5) . . . . ?
C35a N6a N7a B1a -173.4(4) . . . . ?
C35a C34a C29a C30a 178.1(5) . . . . ?
C35a C34a C33a C32a -177.0(5) . . . . ?
C35a C36a C37a N7a -0.6(6) . . . . ?
C35a C36a C37a C38a 179.3(6) . . . . ?
C5 C6 C8 O4 -179.6(5) . . . . ?
C5 C6 C8 O3 1.7(8) . . . . ?
C5 C6 C1 C2 -2.0(8) . . . . ?
C5 C4 C3 C2 -1.2(10) . . . . ?
C34a C35a C36a C37a -179.1(5) . . . . ?
C34a C29a C30a C31a -1.7(8) . . . . ?
C34a C33a C32a C31a -0.5(9) . . . . ?
C17a N3a B1a N7a 108.8(5) . . . . ?
C17a N3a B1a N5a -131.8(5) . . . . ?
C14 C15 C16 C17 -178.0(5) . . . . ?
C14 C9 C10 C11 -0.6(9) . . . . ?
C14 C13 C12 C11 -0.6(10) . . . . ?
C8 C6 C5 N1 4.2(8) . . . . ?
C8 C6 C5 C4 -177.6(5) . . . . ?
C8 C6 C1 C2 177.8(5) . . . . ?
C24a C19a C20a C21a -2.6(7) . . . . ?
C24a C25a C26a C27a 177.0(5) . . . . ?
C24a C23a C22a C21a -0.4(7) . . . . ?
C35 C34 C33 C32 179.0(5) . . . . ?
C29a C34a C33a C32a 1.7(8) . . . . ?
C29a C30a C31a C32a 2.9(8) . . . . ?
C14a C15a C16a C17a -176.3(5) . . . . ?
C14a C9a C10a C11a 0.0(7) . . . . ?
C14a C13a C12a C11a 0.0(7) . . . . ?
C36 C35 C34 C29 140.7(5) . . . . ?
C36 C35 C34 C33 -37.7(7) . . . . ?
C34 C29 C30 C31 0.6(8) . . . . ?
C34 C35 C36 C37 -177.8(5) . . . . ?
C19 C24 C25 N4 38.6(7) . . . . ?
C19 C24 C25 C26 -143.3(6) . . . . ?
C19 C24 C23 C22 -2.0(8) . . . . ?
C19 C20 C21 C22 -0.5(8) . . . . ?
C9a C14a C13a C12a 1.5(7) . . . . ?
C9a C10a C11a C12a 1.5(8) . . . . ?
C15 N2 N3 C17 1.5(5) . . . . ?
C15 N2 N3 B1 -179.2(4) . . . . ?
C15 C14 C9 C10 175.1(5) . . . . ?
C15 C14 C13 C12 -174.5(5) . . . . ?
C15 C16 C17 N3 0.7(6) . . . . ?
C15 C16 C17 C18 -179.1(6) . . . . ?
C20a C19a C24a C25a -177.2(4) . . . . ?
C20a C19a C24a C23a 2.2(7) . . . . ?
C20a C21a C22a C23a 0.1(8) . . . . ?
C2a C3a C4a C5a -0.9(8) . . . . ?
C1 C6 C5 N1 -175.9(5) . . . . ?
C1 C6 C5 C4 2.3(8) . . . . ?
C1 C6 C8 O4 0.5(7) . . . . ?
C1 C6 C8 O3 -178.1(5) . . . . ?
C1 C2 C3 C4 1.5(10) . . . . ?
C25a N4a N5a C27a -0.4(5) . . . . ?
C25a N4a N5a B1a -178.3(4) . . . . ?
C25a C24a C23a C22a 178.7(4) . . . . ?
C25a C26a C27a N5a 0.7(6) . . . . ?
C25a C26a C27a C28a -178.8(5) . . . . ?
C30 C29 C34 C35 -179.2(5) . . . . ?
C30 C29 C34 C33 -0.9(7) . . . . ?
C24 C19 C20 C21 0.2(8) . . . . ?
C24 C25 C26 C27 -178.8(5) . . . . ?
C24 C23 C22 C21 1.8(8) . . . . ?
C20 C19 C24 C25 -176.7(5) . . . . ?
C20 C19 C24 C23 1.1(8) . . . . ?
C20 C21 C22 C23 -0.5(8) . . . . ?
C25 N4 N5 C27 -1.6(6) . . . . ?
C25 N4 N5 B1 -175.2(4) . . . . ?
C25 C24 C23 C22 175.7(5) . . . . ?
C10a C11a C12a C13a -1.5(8) . . . . ?
C13a C14a C9a C10a -1.5(7) . . . . ?
C23 C24 C25 N4 -139.1(5) . . . . ?
C23 C24 C25 C26 39.0(8) . . . . ?
C36a C35a C34a C29a -152.3(5) . . . . ?
C36a C35a C34a C33a 26.3(8) . . . . ?
C37a N7a B1a N3a -109.1(6) . . . . ?
C37a N7a B1a N5a 130.3(5) . . . . ?
C33a C34a C29a C30a -0.6(7) . . . . ?
C33a C32a C31a C30a -1.8(9) . . . . ?
C23a C24a C25a N4a -143.0(5) . . . . ?
C23a C24a C25a C26a 39.3(8) . . . . ?
C27a N5a B1a N3a 128.2(5) . . . . ?
C27a N5a B1a N7a -113.0(5) . . . . ?
C33 C32 C31 C30 -0.4(8) . . . . ?
C9 C14 C15 N2 -43.1(7) . . . . ?
C9 C14 C15 C16 134.9(6) . . . . ?
C9 C14 C13 C12 3.2(9) . . . . ?
C9 C10 C11 C12 3.3(9) . . . . ?
C17 N3 B1 N7 111.8(6) . . . . ?
C17 N3 B1 N5 -130.5(6) . . . . ?
C27 N5 B1 N7 -110.5(6) . . . . ?
C27 N5 B1 N3 130.2(5) . . . . ?
C31 C32 C33 C34 0.0(8) . . . . ?
C13 C14 C15 N2 134.5(5) . . . . ?
C13 C14 C15 C16 -47.4(9) . . . . ?
C13 C14 C9 C10 -2.7(8) . . . . ?
C13 C12 C11 C10 -2.7(10) . . . . ?
C38 C37 C36 C35 176.6(5) . . . . ?
C22a C21a C20a C19a 1.4(7) . . . . ?
C28 C27 C26 C25 179.9(6) . . . . ?
C7a S1a N1a C5a 67.0(5) . . . . ?
C7 S1 N1 C5 61.5(5) . . . . ?
B1a N3a C17a C16a -176.0(5) . . . . ?
B1a N3a C17a C18a 4.4(8) . . . . ?
B1a N7a C37a C36a 173.3(5) . . . . ?
B1a N7a C37a C38a -6.5(9) . . . . ?
B1a N5a C27a C26a 177.4(5) . . . . ?
B1a N5a C27a C28a -3.0(8) . . . . ?
B1 N7 N6 Zn1 -3.6(5) . . . . ?
B1 N7 N6 C35 172.7(4) . . . . ?
B1 N7 C37 C36 -171.1(5) . . . . ?
B1 N7 C37 C38 11.5(8) . . . . ?
B1 N3 C17 C16 179.5(5) . . . . ?
B1 N3 C17 C18 -0.6(9) . . . . ?
B1 N5 C27 C26 174.3(5) . . . . ?
B1 N5 C27 C28 -5.9(9) . . . . ?

_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_mkj214_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2117778'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
'Jake Bailey'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C38 H32 B N7 O4 Zn, 0.375(C5 H12), 0.249(C3 H3)'
_chemical_formula_sum            'C40.62 H37.25 B N7 O4 Zn'
_chemical_formula_weight         763.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   11.6546(9)
_cell_length_b                   14.6697(11)
_cell_length_c                   21.3858(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.912(3)
_cell_angle_gamma                90
_cell_volume                     3621.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      70.459
_cell_measurement_theta_min      3.665
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.5220
_exptl_absorpt_correction_T_min  0.3756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1101 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.7195.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22461
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.578
_diffrn_reflns_theta_min         3.665
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5929
_reflns_number_total             6808
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6808
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.085
_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)+(0.0635P)²+0.6944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6S-C8S_$1 \\sim C7S_$1-C8S_$1 \\sim C6S_$1-C7S_$1 \\sim C6S_$1-C8S \\sim
C7S-C8S \\sim C6S-C7S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2S) = Uanis(C5S)
Uanis(C3S) = Uanis(C4S)
4. Rigid body (RIGU) restrains
 C1S, C2S, C3S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C8S, C7S, C6S, C8S, C7S, C6S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C1S)=Sof(H1SA)=
 Sof(H1SB)=Sof(H1SC)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(H5SC)=Sof(C4S)=Sof(H4SA)=
 Sof(H4SB)=0.5*(1-FVAR(2))
 Sof(C8S)=Sof(H8S)=Sof(C7S)=Sof(H7S)=Sof(C6S)=Sof(H6S)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 B1(H1B)
6.b Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C2S(H2SA,H2SB), C4S(H4SA,H4SB)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C36(H36), C23(H23), C9(H9), C1(H1A), C16(H16), C29(H29), C30(H30),
 C13(H13), C26(H26), C19(H19), C12(H12), C22(H22), C33(H33), C11(H11), C20(H20),
  C10(H10), C31(H31), C3(H3), C21(H21), C32(H32), C2(H2), C8S(H8S), C7S(H7S),
 C6S(H6S)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C38(H38A,H38B,H38C), C28(H28A,H28B,H28C), C1S(H1SA,H1SB,
 H1SC), C5S(H5SA,H5SB,H5SC)
;
_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 0.25854(2) 0.81053(2) 0.41051(2) 0.02934(10) Uani 1 1 d . . . . .
O3 O 0.27534(12) 0.67935(9) 0.40628(7) 0.0328(3) Uani 1 1 d . . . . .
O1 O 0.36044(13) 0.35329(9) 0.39876(7) 0.0369(3) Uani 1 1 d . . . . .
O2 O 0.46867(13) 0.38562(10) 0.49249(8) 0.0388(3) Uani 1 1 d . . . . .
O4 O 0.26255(13) 0.72399(10) 0.30645(8) 0.0389(3) Uani 1 1 d . . . . .
N6 N 0.22519(14) 0.86007(11) 0.49775(8) 0.0314(3) Uani 1 1 d . . . . .
N5 N 0.14937(14) 0.97977(11) 0.37640(8) 0.0318(3) Uani 1 1 d . . . . .
N4 N 0.12760(13) 0.88875(11) 0.36510(8) 0.0307(3) Uani 1 1 d . . . . .
N2 N 0.38828(13) 0.90206(11) 0.40681(8) 0.0304(3) Uani 1 1 d . . . . .
N7 N 0.20361(13) 0.95238(11) 0.49325(8) 0.0308(3) Uani 1 1 d . . . . .
N3 N 0.35894(14) 0.98786(11) 0.42503(8) 0.0309(3) Uani 1 1 d . . . . .
N1 N 0.37839(14) 0.49846(11) 0.42710(8) 0.0331(3) Uani 1 1 d . . . . .
H1 H 0.398402 0.547840 0.449323 0.040 Uiso 1 1 calc R U . . .
C35 C 0.19380(16) 0.83210(14) 0.55242(10) 0.0313(4) Uani 1 1 d . . . . .
C24 C 0.00339(16) 0.79448(15) 0.28907(10) 0.0336(4) Uani 1 1 d . . . . .
C36 C 0.15240(16) 0.90667(14) 0.58361(10) 0.0332(4) Uani 1 1 d . . . . .
H36 H 0.124992 0.906043 0.623433 0.040 Uiso 1 1 calc R U . . .
C15 C 0.49695(16) 0.90736(14) 0.39261(9) 0.0313(4) Uani 1 1 d . . . . .
C14 C 0.55466(16) 0.82834(14) 0.36777(10) 0.0322(4) Uani 1 1 d . . . . .
C34 C 0.20613(17) 0.73738(14) 0.57532(10) 0.0331(4) Uani 1 1 d . . . . .
C25 C 0.05065(16) 0.88285(14) 0.31259(10) 0.0323(4) Uani 1 1 d . . . . .
C6 C 0.31076(16) 0.49734(14) 0.36832(10) 0.0320(4) Uani 1 1 d . . . . .
C23 C -0.03404(17) 0.78158(15) 0.22496(11) 0.0362(4) Uani 1 1 d . . . . .
H23 H -0.028837 0.830306 0.196219 0.043 Uiso 1 1 calc R U . . .
C4 C 0.30023(17) 0.40608(14) 0.35121(10) 0.0345(4) Uani 1 1 d . . . . .
C17 C 0.44880(17) 1.04546(14) 0.42291(10) 0.0331(4) Uani 1 1 d . . . . .
C7 C 0.26107(16) 0.56513(14) 0.32832(10) 0.0326(4) Uani 1 1 d . . . . .
C37 C 0.15936(16) 0.98119(14) 0.54495(10) 0.0324(4) Uani 1 1 d . . . . .
C9 C 0.53990(17) 0.74059(15) 0.38980(11) 0.0373(4) Uani 1 1 d . . . . .
H9 H 0.495317 0.730961 0.423210 0.045 Uiso 1 1 calc R U . . .
C1 C 0.20076(18) 0.53602(16) 0.27077(10) 0.0370(4) Uani 1 1 d . . . . .
H1A H 0.166234 0.580266 0.241636 0.044 Uiso 1 1 calc R U . . .
C16 C 0.53778(17) 0.99642(14) 0.40236(10) 0.0329(4) Uani 1 1 d . . . . .
H16 H 0.611835 1.018824 0.396122 0.040 Uiso 1 1 calc R U . . .
C29 C 0.28980(17) 0.67842(14) 0.55681(10) 0.0343(4) Uani 1 1 d . . . . .
H29 H 0.339205 0.698803 0.527852 0.041 Uiso 1 1 calc R U . . .
C30 C 0.30085(18) 0.59022(15) 0.58061(10) 0.0363(4) Uani 1 1 d . . . . .
H30 H 0.357777 0.550631 0.567818 0.044 Uiso 1 1 calc R U . . .
C13 C 0.62404(18) 0.84161(15) 0.32058(11) 0.0379(5) Uani 1 1 d . . . . .
H13 H 0.636537 0.901538 0.306100 0.045 Uiso 1 1 calc R U . . .
C26 C 0.02395(17) 0.97071(15) 0.28940(10) 0.0352(4) Uani 1 1 d . . . . .
H26 H -0.028088 0.986440 0.252815 0.042 Uiso 1 1 calc R U . . .
C19 C -0.00554(17) 0.72222(15) 0.33074(11) 0.0353(4) Uani 1 1 d . . . . .
H19 H 0.018170 0.730483 0.374675 0.042 Uiso 1 1 calc R U . . .
C12 C 0.67527(19) 0.76772(16) 0.29445(12) 0.0413(5) Uani 1 1 d . . . . .
H12 H 0.723015 0.777277 0.262447 0.050 Uiso 1 1 calc R U . . .
C5 C 0.40905(17) 0.41217(14) 0.44521(10) 0.0342(4) Uani 1 1 d . . . . .
C27 C 0.08851(17) 1.02991(14) 0.33044(10) 0.0341(4) Uani 1 1 d . . . . .
C18 C 0.44447(18) 1.14376(14) 0.44053(11) 0.0382(4) Uani 1 1 d . . . . .
H18A H 0.398534 1.177520 0.406279 0.057 Uiso 1 1 calc R U . . .
H18B H 0.523294 1.168497 0.447674 0.057 Uiso 1 1 calc R U . . .
H18C H 0.408720 1.149793 0.479208 0.057 Uiso 1 1 calc R U . . .
C8 C 0.26762(16) 0.66331(14) 0.34666(10) 0.0337(4) Uani 1 1 d . . . . .
C22 C -0.07887(18) 0.69822(16) 0.20268(11) 0.0395(5) Uani 1 1 d . . . . .
H22 H -0.105117 0.690382 0.158951 0.047 Uiso 1 1 calc R U . . .
C33 C 0.13538(19) 0.70551(15) 0.61789(11) 0.0384(5) Uani 1 1 d . . . . .
H33 H 0.078184 0.744681 0.630861 0.046 Uiso 1 1 calc R U . . .
C11 C 0.65658(19) 0.68035(15) 0.31511(12) 0.0403(5) Uani 1 1 d . . . . .
H11 H 0.689301 0.629592 0.296368 0.048 Uiso 1 1 calc R U . . .
C20 C -0.04874(18) 0.63859(15) 0.30837(11) 0.0390(5) Uani 1 1 d . . . . .
H20 H -0.053354 0.589529 0.336916 0.047 Uiso 1 1 calc R U . . .
C38 C 0.12684(18) 1.07866(14) 0.55484(11) 0.0379(4) Uani 1 1 d . . . . .
H38A H 0.195633 1.117353 0.555936 0.057 Uiso 1 1 calc R U . . .
H38B H 0.095505 1.084176 0.594909 0.057 Uiso 1 1 calc R U . . .
H38C H 0.068147 1.098066 0.520118 0.057 Uiso 1 1 calc R U . . .
C10 C 0.59005(19) 0.66709(16) 0.36317(12) 0.0415(5) Uani 1 1 d . . . . .
H10 H 0.578684 0.607172 0.378010 0.050 Uiso 1 1 calc R U . . .
C28 C 0.09904(19) 1.13149(15) 0.32721(11) 0.0392(5) Uani 1 1 d . . . . .
H28A H 0.089787 1.157973 0.368294 0.059 Uiso 1 1 calc R U . . .
H28B H 0.038743 1.155405 0.294912 0.059 Uiso 1 1 calc R U . . .
H28C H 0.175465 1.147573 0.316325 0.059 Uiso 1 1 calc R U . . .
C31 C 0.22916(19) 0.55959(15) 0.62301(11) 0.0408(5) Uani 1 1 d . . . . .
H31 H 0.236637 0.499167 0.639048 0.049 Uiso 1 1 calc R U . . .
C3 C 0.24064(19) 0.37626(15) 0.29531(11) 0.0394(5) Uani 1 1 d . . . . .
H3 H 0.234273 0.313414 0.284686 0.047 Uiso 1 1 calc R U . . .
C21 C -0.08538(18) 0.62631(16) 0.24422(12) 0.0409(5) Uani 1 1 d . . . . .
H21 H -0.114750 0.568919 0.228903 0.049 Uiso 1 1 calc R U . . .
C32 C 0.1468(2) 0.61775(16) 0.64171(11) 0.0420(5) Uani 1 1 d . . . . .
H32 H 0.097935 0.597399 0.670957 0.050 Uiso 1 1 calc R U . . .
C2 C 0.18979(19) 0.44427(16) 0.25490(11) 0.0391(5) Uani 1 1 d . . . . .
H2 H 0.146684 0.427388 0.215642 0.047 Uiso 1 1 calc R U . . .
B1 B 0.23277(18) 1.00864(15) 0.43635(11) 0.0313(4) Uani 1 1 d . . . . .
H1B H 0.223868 1.075191 0.444608 0.038 Uiso 1 1 calc R U . . .
C3S C 0.011(5) 0.460(3) 0.510(4) 0.049(4) Uani 0.375(4) 1 d . . P A -1
H3SA H -0.061370 0.423896 0.498758 0.059 Uiso 0.375(4) 1 calc R U P A -1
H3SB H 0.031146 0.457854 0.556479 0.059 Uiso 0.375(4) 1 calc R U P A -1
C2S C 0.112(4) 0.4152(19) 0.478(2) 0.054(3) Uani 0.375(4) 1 d . . P A -1
H2SA H 0.090755 0.414313 0.431320 0.065 Uiso 0.375(4) 1 calc R U P A -1
H2SB H 0.183917 0.451283 0.487990 0.065 Uiso 0.375(4) 1 calc R U P A -1
C1S C 0.1313(7) 0.3163(6) 0.5033(5) 0.061(2) Uani 0.375(4) 1 d . . P A -1
H1SA H 0.061799 0.279820 0.489935 0.091 Uiso 0.375(4) 1 calc R U P A -1
H1SB H 0.146642 0.317606 0.549503 0.091 Uiso 0.375(4) 1 calc R U P A -1
H1SC H 0.197598 0.289204 0.486515 0.091 Uiso 0.375(4) 1 calc R U P A -1
C8S C -0.0724(11) 0.4520(8) 0.5354(6) 0.064(4) Uani 0.249(8) 1 d D . P A 2
H8S H -0.121876 0.421078 0.560135 0.076 Uiso 0.249(8) 1 calc R U P A 2
C7S C 0.0156(16) 0.4059(14) 0.5111(9) 0.078(5) Uani 0.249(8) 1 d D . P A 2
H7S H 0.026804 0.342258 0.517606 0.093 Uiso 0.249(8) 1 calc R U P A 2
C6S C 0.0863(14) 0.4557(11) 0.4773(8) 0.071(4) Uani 0.249(8) 1 d D . P A 2
H6S H 0.148286 0.424935 0.461824 0.085 Uiso 0.249(8) 1 calc R U P A 2
C5S C -0.114(4) 0.6008(18) 0.512(2) 0.054(3) Uani 0.375(4) 1 d . . P A -1
H5SA H -0.124370 0.662959 0.495329 0.081 Uiso 0.375(4) 1 calc R U P A -1
H5SB H -0.101806 0.602718 0.558209 0.081 Uiso 0.375(4) 1 calc R U P A -1
H5SC H -0.183431 0.564734 0.497500 0.081 Uiso 0.375(4) 1 calc R U P A -1
C4S C -0.010(5) 0.558(3) 0.489(4) 0.049(4) Uani 0.375(4) 1 d . . P A -1
H4SA H 0.059558 0.594159 0.503863 0.059 Uiso 0.375(4) 1 calc R U P A -1
H4SB H -0.021183 0.559535 0.441891 0.059 Uiso 0.375(4) 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.9376(14) . ?
Zn1 N6 2.0879(17) . ?
Zn1 N4 2.0446(16) . ?
Zn1 N2 2.0318(16) . ?
O3 C8 1.287(3) . ?
O1 C4 1.389(3) . ?
O1 C5 1.378(3) . ?
O2 C5 1.210(3) . ?
O4 C8 1.233(3) . ?
N6 N7 1.378(2) . ?
N6 C35 1.337(3) . ?
N5 N4 1.374(2) . ?
N5 C27 1.348(3) . ?
N5 B1 1.557(3) . ?
N4 C25 1.340(3) . ?
N2 N3 1.375(2) . ?
N2 C15 1.345(3) . ?
N7 C37 1.351(3) . ?
N7 B1 1.546(3) . ?
N3 C17 1.351(3) . ?
N3 B1 1.553(3) . ?
N1 H1 0.8800 . ?
N1 C6 1.389(3) . ?
N1 C5 1.357(3) . ?
C35 C36 1.401(3) . ?
C35 C34 1.474(3) . ?
C24 C25 1.470(3) . ?
C24 C23 1.393(3) . ?
C24 C19 1.398(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(3) . ?
C15 C14 1.475(3) . ?
C15 C16 1.396(3) . ?
C14 C9 1.390(3) . ?
C14 C13 1.391(3) . ?
C34 C29 1.401(3) . ?
C34 C33 1.391(3) . ?
C25 C26 1.401(3) . ?
C6 C4 1.389(3) . ?
C6 C7 1.386(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.388(3) . ?
C4 C3 1.369(3) . ?
C17 C16 1.383(3) . ?
C17 C18 1.493(3) . ?
C7 C1 1.398(3) . ?
C7 C8 1.492(3) . ?
C37 C38 1.502(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.390(3) . ?
C16 H16 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.390(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.391(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(3) . ?
C27 C28 1.498(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.388(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C10 H10 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.397(3) . ?
C21 H21 0.9500 . ?
C32 H32 0.9500 . ?
C2 H2 0.9500 . ?
B1 H1B 1.0000 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C2S 1.59(5) . ?
C3S C4S 1.519(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C1S 1.56(2) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C8S H8S 0.9500 . ?
C8S C7S 1.388(13) . ?
C8S C6S 1.386(12) 3_566 ?
C7S H7S 0.9500 . ?
C7S C6S 1.378(13) . ?
C6S H6S 0.9500 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C5S C4S 1.51(4) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 N6 114.83(7) . . ?
O3 Zn1 N4 127.50(6) . . ?
O3 Zn1 N2 125.03(6) . . ?
N4 Zn1 N6 90.60(7) . . ?
N2 Zn1 N6 92.05(7) . . ?
N2 Zn1 N4 96.97(7) . . ?
C8 O3 Zn1 103.54(12) . . ?
C5 O1 C4 107.12(16) . . ?
N7 N6 Zn1 109.53(12) . . ?
C35 N6 Zn1 141.41(14) . . ?
C35 N6 N7 107.06(16) . . ?
N4 N5 B1 119.22(16) . . ?
C27 N5 N4 109.63(17) . . ?
C27 N5 B1 131.14(18) . . ?
N5 N4 Zn1 110.74(12) . . ?
C25 N4 Zn1 137.01(14) . . ?
C25 N4 N5 107.23(16) . . ?
N3 N2 Zn1 112.25(12) . . ?
C15 N2 Zn1 140.90(14) . . ?
C15 N2 N3 106.85(16) . . ?
N6 N7 B1 121.43(16) . . ?
C37 N7 N6 109.69(17) . . ?
C37 N7 B1 128.85(17) . . ?
N2 N3 B1 120.11(16) . . ?
C17 N3 N2 109.81(16) . . ?
C17 N3 B1 129.60(17) . . ?
C6 N1 H1 125.0 . . ?
C5 N1 H1 125.0 . . ?
C5 N1 C6 109.97(17) . . ?
N6 C35 C36 109.29(18) . . ?
N6 C35 C34 123.65(19) . . ?
C36 C35 C34 127.03(19) . . ?
C23 C24 C25 120.6(2) . . ?
C23 C24 C19 118.9(2) . . ?
C19 C24 C25 120.5(2) . . ?
C35 C36 H36 126.8 . . ?
C37 C36 C35 106.32(18) . . ?
C37 C36 H36 126.8 . . ?
N2 C15 C14 121.75(18) . . ?
N2 C15 C16 109.42(18) . . ?
C16 C15 C14 128.76(18) . . ?
C9 C14 C15 121.45(19) . . ?
C9 C14 C13 119.1(2) . . ?
C13 C14 C15 119.39(19) . . ?
C29 C34 C35 121.88(19) . . ?
C33 C34 C35 119.68(19) . . ?
C33 C34 C29 118.4(2) . . ?
N4 C25 C24 121.32(18) . . ?
N4 C25 C26 109.13(18) . . ?
C26 C25 C24 129.49(19) . . ?
C4 C6 N1 105.58(18) . . ?
C7 C6 N1 133.40(19) . . ?
C7 C6 C4 120.99(19) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C6 C4 O1 109.09(18) . . ?
C3 C4 O1 127.27(19) . . ?
C3 C4 C6 123.6(2) . . ?
N3 C17 C16 107.70(18) . . ?
N3 C17 C18 122.82(18) . . ?
C16 C17 C18 129.48(19) . . ?
C6 C7 C1 116.18(19) . . ?
C6 C7 C8 121.92(19) . . ?
C1 C7 C8 121.86(19) . . ?
N7 C37 C36 107.65(18) . . ?
N7 C37 C38 123.05(19) . . ?
C36 C37 C38 129.3(2) . . ?
C14 C9 H9 119.9 . . ?
C10 C9 C14 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C7 C1 H1A 119.0 . . ?
C2 C1 C7 122.0(2) . . ?
C2 C1 H1A 119.0 . . ?
C15 C16 H16 126.9 . . ?
C17 C16 C15 106.22(17) . . ?
C17 C16 H16 126.9 . . ?
C34 C29 H29 119.9 . . ?
C30 C29 C34 120.3(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.5(2) . . ?
C12 C13 H13 119.8 . . ?
C25 C26 H26 126.9 . . ?
C27 C26 C25 106.17(19) . . ?
C27 C26 H26 126.9 . . ?
C24 C19 H19 119.8 . . ?
C20 C19 C24 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
O2 C5 O1 122.18(19) . . ?
O2 C5 N1 129.6(2) . . ?
N1 C5 O1 108.24(17) . . ?
N5 C27 C26 107.82(18) . . ?
N5 C27 C28 122.6(2) . . ?
C26 C27 C28 129.6(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C8 C7 115.52(18) . . ?
O4 C8 O3 123.3(2) . . ?
O4 C8 C7 121.2(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C34 C33 H33 119.4 . . ?
C32 C33 C34 121.2(2) . . ?
C32 C33 H33 119.4 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.5(2) . . ?
C32 C31 H31 120.3 . . ?
C4 C3 H3 122.2 . . ?
C4 C3 C2 115.7(2) . . ?
C2 C3 H3 122.2 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C33 C32 H32 119.9 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C1 C2 C3 121.6(2) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
N5 B1 H1B 110.0 . . ?
N7 B1 N5 108.84(16) . . ?
N7 B1 N3 109.47(16) . . ?
N7 B1 H1B 110.0 . . ?
N3 B1 N5 108.38(16) . . ?
N3 B1 H1B 110.0 . . ?
H3SA C3S H3SB 108.1 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C4S C3S H3SA 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
C4S C3S C2S 111(2) . . ?
C3S C2S H2SA 110.1 . . ?
C3S C2S H2SB 110.1 . . ?
H2SA C2S H2SB 108.4 . . ?
C1S C2S C3S 108(3) . . ?
C1S C2S H2SA 110.1 . . ?
C1S C2S H2SB 110.1 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C7S C8S H8S 120.8 . . ?
C6S C8S H8S 120.8 3_566 . ?
C6S C8S C7S 118.4(12) 3_566 . ?
C8S C7S H7S 121.2 . . ?
C6S C7S C8S 117.6(16) . . ?
C6S C7S H7S 121.2 . . ?
C8S C6S H6S 118.0 3_566 . ?
C7S C6S H6S 118.0 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
C3S C4S H4SA 108.9 . . ?
C3S C4S H4SB 108.9 . . ?
C5S C4S C3S 113(2) . . ?
C5S C4S H4SA 108.9 . . ?
C5S C4S H4SB 108.9 . . ?
H4SA C4S H4SB 107.7 . . ?

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 O3 C8 O4 6.2(2) . . . . ?
Zn1 O3 C8 C7 -171.78(13) . . . . ?
Zn1 N6 N7 C37 167.65(12) . . . . ?
Zn1 N6 N7 B1 -14.1(2) . . . . ?
Zn1 N6 C35 C36 -161.29(16) . . . . ?
Zn1 N6 C35 C34 20.6(3) . . . . ?
Zn1 N4 C25 C24 32.3(3) . . . . ?
Zn1 N4 C25 C26 -150.35(16) . . . . ?
Zn1 N2 N3 C17 178.80(13) . . . . ?
Zn1 N2 N3 B1 -8.4(2) . . . . ?
Zn1 N2 C15 C14 4.1(3) . . . . ?
Zn1 N2 C15 C16 -178.70(17) . . . . ?
O1 C4 C3 C2 -178.5(2) . . . . ?
N6 N7 C37 C36 0.2(2) . . . . ?
N6 N7 C37 C38 179.72(18) . . . . ?
N6 N7 B1 N5 68.9(2) . . . . ?
N6 N7 B1 N3 -49.4(2) . . . . ?
N6 C35 C36 C37 0.4(2) . . . . ?
N6 C35 C34 C29 26.0(3) . . . . ?
N6 C35 C34 C33 -155.8(2) . . . . ?
N5 N4 C25 C24 -176.54(17) . . . . ?
N5 N4 C25 C26 0.8(2) . . . . ?
N4 N5 C27 C26 1.4(2) . . . . ?
N4 N5 C27 C28 -176.27(17) . . . . ?
N4 N5 B1 N7 -44.1(2) . . . . ?
N4 N5 B1 N3 74.9(2) . . . . ?
N4 C25 C26 C27 0.0(2) . . . . ?
N2 N3 C17 C16 0.6(2) . . . . ?
N2 N3 C17 C18 -179.48(18) . . . . ?
N2 N3 B1 N5 -53.4(2) . . . . ?
N2 N3 B1 N7 65.2(2) . . . . ?
N2 C15 C14 C9 -38.3(3) . . . . ?
N2 C15 C14 C13 140.7(2) . . . . ?
N2 C15 C16 C17 -0.3(2) . . . . ?
N7 N6 C35 C36 -0.4(2) . . . . ?
N7 N6 C35 C34 -178.49(17) . . . . ?
N3 N2 C15 C14 -176.62(17) . . . . ?
N3 N2 C15 C16 0.6(2) . . . . ?
N3 C17 C16 C15 -0.2(2) . . . . ?
N1 C6 C4 O1 0.0(2) . . . . ?
N1 C6 C4 C3 -179.0(2) . . . . ?
N1 C6 C7 C1 177.9(2) . . . . ?
N1 C6 C7 C8 -4.4(3) . . . . ?
C35 N6 N7 C37 0.1(2) . . . . ?
C35 N6 N7 B1 178.34(16) . . . . ?
C35 C36 C37 N7 -0.4(2) . . . . ?
C35 C36 C37 C38 -179.9(2) . . . . ?
C35 C34 C29 C30 178.37(19) . . . . ?
C35 C34 C33 C32 -178.2(2) . . . . ?
C24 C25 C26 C27 177.1(2) . . . . ?
C24 C23 C22 C21 -0.8(3) . . . . ?
C24 C19 C20 C21 -1.0(3) . . . . ?
C36 C35 C34 C29 -151.8(2) . . . . ?
C36 C35 C34 C33 26.4(3) . . . . ?
C15 N2 N3 C17 -0.7(2) . . . . ?
C15 N2 N3 B1 172.03(17) . . . . ?
C15 C14 C9 C10 176.5(2) . . . . ?
C15 C14 C13 C12 -177.2(2) . . . . ?
C14 C15 C16 C17 176.7(2) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
C14 C13 C12 C11 0.5(4) . . . . ?
C34 C35 C36 C37 178.50(19) . . . . ?
C34 C29 C30 C31 0.0(3) . . . . ?
C34 C33 C32 C31 -0.4(4) . . . . ?
C25 C24 C23 C22 -179.89(18) . . . . ?
C25 C24 C19 C20 -179.17(19) . . . . ?
C25 C26 C27 N5 -0.9(2) . . . . ?
C25 C26 C27 C28 176.6(2) . . . . ?
C6 N1 C5 O1 -0.8(2) . . . . ?
C6 N1 C5 O2 178.7(2) . . . . ?
C6 C4 C3 C2 0.3(3) . . . . ?
C6 C7 C1 C2 0.9(3) . . . . ?
C6 C7 C8 O3 -28.3(3) . . . . ?
C6 C7 C8 O4 153.62(19) . . . . ?
C23 C24 C25 N4 -152.41(19) . . . . ?
C23 C24 C25 C26 30.8(3) . . . . ?
C23 C24 C19 C20 1.3(3) . . . . ?
C23 C22 C21 C20 1.1(3) . . . . ?
C4 O1 C5 O2 -178.75(19) . . . . ?
C4 O1 C5 N1 0.7(2) . . . . ?
C4 C6 C7 C1 0.1(3) . . . . ?
C4 C6 C7 C8 177.75(18) . . . . ?
C4 C3 C2 C1 0.7(3) . . . . ?
C17 N3 B1 N5 117.7(2) . . . . ?
C17 N3 B1 N7 -123.7(2) . . . . ?
C7 C6 C4 O1 178.33(17) . . . . ?
C7 C6 C4 C3 -0.7(3) . . . . ?
C7 C1 C2 C3 -1.3(3) . . . . ?
C37 N7 B1 N5 -113.3(2) . . . . ?
C37 N7 B1 N3 128.4(2) . . . . ?
C9 C14 C13 C12 1.9(3) . . . . ?
C1 C7 C8 O3 149.24(19) . . . . ?
C1 C7 C8 O4 -28.8(3) . . . . ?
C16 C15 C14 C9 145.0(2) . . . . ?
C16 C15 C14 C13 -35.9(3) . . . . ?
C29 C34 C33 C32 0.1(3) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C13 C14 C9 C10 -2.6(3) . . . . ?
C13 C12 C11 C10 -2.1(4) . . . . ?
C19 C24 C25 N4 28.1(3) . . . . ?
C19 C24 C25 C26 -148.7(2) . . . . ?
C19 C24 C23 C22 -0.4(3) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C12 C11 C10 C9 1.4(4) . . . . ?
C5 O1 C4 C6 -0.4(2) . . . . ?
C5 O1 C4 C3 178.5(2) . . . . ?
C5 N1 C6 C4 0.5(2) . . . . ?
C5 N1 C6 C7 -177.6(2) . . . . ?
C27 N5 N4 Zn1 158.00(13) . . . . ?
C27 N5 N4 C25 -1.4(2) . . . . ?
C27 N5 B1 N7 134.7(2) . . . . ?
C27 N5 B1 N3 -106.3(2) . . . . ?
C18 C17 C16 C15 179.9(2) . . . . ?
C8 C7 C1 C2 -176.81(19) . . . . ?
C33 C34 C29 C30 0.2(3) . . . . ?
B1 N5 N4 Zn1 -22.9(2) . . . . ?
B1 N5 N4 C25 177.65(16) . . . . ?
B1 N5 C27 C26 -177.49(19) . . . . ?
B1 N5 C27 C28 4.8(3) . . . . ?
B1 N7 C37 C36 -177.89(18) . . . . ?
B1 N7 C37 C38 1.7(3) . . . . ?
B1 N3 C17 C16 -171.29(19) . . . . ?
B1 N3 C17 C18 8.7(3) . . . . ?
C2S C3S C4S C5S 174(8) . . . . ?
C8S C7S C6S C8S -2(3) . . . 3_566 ?
C6S C8S C7S C6S 2(3) 3_566 . . . ?
C4S C3S C2S C1S 178.2(19) . . . . ?

_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_mkj2_17
_audit_block_doi                 10.5517/ccdc.csd.cc292q9f
_database_code_depnum_ccdc_archive 'CCDC 2117774'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-08-27
_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 H39 B N8 O4 S Zn, 0.77(C6 H6), 0.191(C5)'
_chemical_formula_sum            'C44.58 H43.62 B N8 O4 S Zn'
_chemical_formula_weight         863.69
_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                   24.9170(10)
_cell_length_b                   12.6257(7)
_cell_length_c                   27.9346(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.3670(10)
_cell_angle_gamma                90
_cell_volume                     8644.6(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.7357
_exptl_absorpt_correction_T_min  0.7018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0938 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.9539.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3601
_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  0.0922
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            170610
_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         26.061
_diffrn_reflns_theta_min         2.016
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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                12756
_reflns_number_total             17087
_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         0.979
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         17087
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.023
_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)+(0.0363P)²+11.3344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C1)=Sof(C2)=Sof(C6)=Sof(C7)=Sof(C5)=1-FVAR(1)
 Sof(C036)=Sof(H036)=Sof(C037)=Sof(H037)=Sof(C038)=Sof(H038)=Sof(C039)=
 Sof(H039)=Sof(C03A)=Sof(H03E)=Sof(C03B)=Sof(H03F)=FVAR(1)
 Sof(C3)=Sof(C4)=1-FVAR(2)
 Sof(C02Z)=Sof(H3)=Sof(C033)=Sof(H033)=Sof(C030)=Sof(H030)=Sof(C031)=Sof(H031)=
 Sof(C03C)=Sof(H03D)=Sof(C035)=Sof(H035)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 B02A(H02A), B032(H032)
3.b Aromatic/amide H refined with riding coordinates:
 N00M(H00M), C00Y(H00Y), C010(H010), C013(H013), C015(H015), C018(H018),
 C019(H019), C01D(H01G), C01F(H01H), C01H(H01Y), C01J(H01L), C01K(H01M),
 C01L(H01N), C01M(H01O), C01N(H01P), C01O(H01), C01P(H01Q), C01R(H01U),
 C01S(H01V), C01T(H01W), C01U(H01X), C01V(H1), C01Y(H2), C01Z(H01Z), C022(H022),
  N024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C029(H029),
 C02B(H02I), C02D(H02J), C02F(H02F), C02G(H02K), C02H(H02L), C02J(H02M),
 C02K(H02N), C02L(H02O), C02M(H02P), C02P(H02Q), C02Q(H02R), C02S(H02S),
 C02U(H02W), C02V(H02X), C02X(H02Z), C02Z(H3), C033(H033), C030(H030),
 C031(H031), C03C(H03D), C035(H035), C036(H036), C037(H037), C038(H038),
 C039(H039), C03A(H03E), C03B(H03F)
3.c Fitted hexagon refined as free rotating group:
 C02Z(C033,C030,C031,C03C,C035)
3.d Idealised Me refined as rotating group:
 C01B(H01A,H01B,H01C), C01C(H01D,H01E,H01F), C01G(H01I,H01J,H01K), C01Q(H01R,
 H01S,H01T), C021(H02E,H02G,H02H), C02R(H02B,H02C,H02D), C02T(H02T,H02U,H02V),
 C02W(H02Y,H,HA), C02Y(H02,HB,HC), C034(H03A,H03B,H03C)
;
_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
Zn1 Zn 0.10831(2) 0.75515(3) 0.49820(2) 0.03497(10) Uani 1 1 d . . . . .
S1 S 0.13556(4) 1.10189(8) 0.31532(3) 0.0501(2) Uani 1 1 d . . . . .
O1 O 0.16042(10) 1.1127(2) 0.27349(8) 0.0519(6) Uani 1 1 d . . . . .
O2 O 0.08352(9) 1.1477(2) 0.31560(9) 0.0531(7) Uani 1 1 d . . . . .
O3 O 0.07697(8) 0.89702(16) 0.45083(7) 0.0320(5) Uani 1 1 d . . . . .
O4 O 0.15553(8) 0.76888(15) 0.45140(8) 0.0368(5) Uani 1 1 d . . . . .
N1 N 0.13187(13) 0.9796(3) 0.32984(12) 0.0609(9) Uani 1 1 d . . . . .
H024 H 0.099514 0.952865 0.330974 0.073 Uiso 1 1 calc R U . . .
N2 N 0.10871(9) 0.91334(19) 0.41349(9) 0.0303(5) Uani 1 1 d . . . . .
N3 N 0.03020(10) 0.7030(2) 0.49510(10) 0.0391(7) Uani 1 1 d . . . . .
N4 N 0.01868(11) 0.6806(2) 0.54042(10) 0.0465(8) Uani 1 1 d . . . . .
N5 N 0.10997(10) 0.8509(2) 0.55663(9) 0.0340(6) Uani 1 1 d . . . . .
N6 N 0.08175(10) 0.8130(2) 0.59104(10) 0.0385(7) Uani 1 1 d . . . . .
N7 N 0.13525(11) 0.6214(2) 0.54277(11) 0.0430(7) Uani 1 1 d . . . . .
N8 N 0.11148(11) 0.6243(2) 0.58376(11) 0.0464(8) Uani 1 1 d . . . . .
C1 C 0.22846(13) 0.7750(3) 0.38940(14) 0.0457(9) Uani 1 1 d . . . . .
H02K H 0.233485 0.729200 0.416845 0.055 Uiso 1 1 calc R U . . .
C2 C 0.26448(15) 0.7702(3) 0.35728(16) 0.0580(11) Uani 1 1 d . . . . .
H02R H 0.294226 0.721999 0.363050 0.070 Uiso 1 1 calc R U . . .
C3 C 0.25764(16) 0.8346(4) 0.31702(15) 0.0643(12) Uani 1 1 d . . . . .
H02S H 0.282679 0.831186 0.295126 0.077 Uiso 1 1 calc R U . . .
C4 C 0.21452(16) 0.9041(4) 0.30848(14) 0.0656(12) Uani 1 1 d . . . . .
H02W H 0.209278 0.947173 0.280146 0.079 Uiso 1 1 calc R U . . .
C5 C 0.17842(14) 0.9117(3) 0.34107(13) 0.0491(9) Uani 1 1 d . . . . .
C6 C 0.18123(18) 1.1584(4) 0.36546(14) 0.0761(14) Uani 1 1 d . . . . .
H03A H 0.187414 1.233175 0.358682 0.114 Uiso 1 1 calc R U . . .
H03B H 0.216045 1.120299 0.370218 0.114 Uiso 1 1 calc R U . . .
H03C H 0.165294 1.152856 0.394974 0.114 Uiso 1 1 calc R U . . .
C7 C 0.18478(12) 0.8459(2) 0.38226(12) 0.0361(7) Uani 1 1 d . . . . .
C8 C 0.14730(11) 0.8430(2) 0.41831(11) 0.0302(7) Uani 1 1 d . . . . .
C9 C 0.02799(12) 0.9566(3) 0.43922(12) 0.0372(7) Uani 1 1 d . . . . .
H02E H 0.008589 0.936339 0.406835 0.056 Uiso 1 1 calc R U . . .
H02G H 0.036763 1.032284 0.439471 0.056 Uiso 1 1 calc R U . . .
H02H H 0.004831 0.942274 0.463362 0.056 Uiso 1 1 calc R U . . .
C10 C 0.02729(14) 0.6963(3) 0.38784(13) 0.0449(9) Uani 1 1 d . . . . .
H02I H 0.062483 0.684958 0.406783 0.054 Uiso 1 1 calc R U . . .
C11 C 0.02196(15) 0.7160(3) 0.33849(14) 0.0538(10) Uani 1 1 d . . . . .
H02J H 0.053590 0.721148 0.324042 0.065 Uiso 1 1 calc R U . . .
C12 C -0.02892(15) 0.7282(3) 0.31021(14) 0.0519(9) Uani 1 1 d . . . . .
H02M H -0.032577 0.739415 0.276149 0.062 Uiso 1 1 calc R U . . .
C13 C -0.07453(14) 0.7239(3) 0.33169(13) 0.0497(9) Uani 1 1 d . . . . .
H02L H -0.109720 0.732743 0.312351 0.060 Uiso 1 1 calc R U . . .
C14 C -0.06945(13) 0.7069(3) 0.38093(12) 0.0407(8) Uani 1 1 d . . . . .
H029 H -0.101173 0.704753 0.395353 0.049 Uiso 1 1 calc R U . . .
C15 C -0.01824(12) 0.6929(2) 0.40991(12) 0.0360(7) Uani 1 1 d . . . . .
C16 C -0.01411(12) 0.6762(2) 0.46266(12) 0.0371(8) Uani 1 1 d . . . . .
C17 C -0.05417(13) 0.6363(3) 0.48707(13) 0.0443(9) Uani 1 1 d . . . . .
H027 H -0.089495 0.611760 0.472852 0.053 Uiso 1 1 calc R U . . .
C18 C -0.03210(13) 0.6398(3) 0.53554(13) 0.0459(9) Uani 1 1 d . . . . .
C19 C -0.05667(15) 0.6081(3) 0.57875(15) 0.0664(13) Uani 1 1 d . . . . .
H02T H -0.094344 0.584621 0.567700 0.100 Uiso 1 1 calc R U . . .
H02U H -0.056343 0.668904 0.600616 0.100 Uiso 1 1 calc R U . . .
H02V H -0.035332 0.550168 0.596108 0.100 Uiso 1 1 calc R U . . .
C20 C 0.20054(12) 0.9755(2) 0.52564(11) 0.0322(7) Uani 1 1 d . . . . .
H01Y H 0.210059 0.903510 0.532337 0.039 Uiso 1 1 calc R U . . .
C21 C 0.23320(13) 1.0388(2) 0.50227(12) 0.0373(7) Uani 1 1 d . . . . .
H1 H 0.265034 1.009997 0.492996 0.045 Uiso 1 1 calc R U . . .
C22 C 0.21966(13) 1.1438(3) 0.49239(11) 0.0372(7) Uani 1 1 d . . . . .
H026 H 0.242580 1.187428 0.477013 0.045 Uiso 1 1 calc R U . . .
C23 C 0.17274(13) 1.1850(2) 0.50492(11) 0.0349(7) Uani 1 1 d . . . . .
H028 H 0.162884 1.256598 0.497364 0.042 Uiso 1 1 calc R U . . .
C24 C 0.14011(12) 1.1224(2) 0.52843(11) 0.0314(7) Uani 1 1 d . . . . .
H01 H 0.108059 1.151373 0.537212 0.038 Uiso 1 1 calc R U . . .
C25 C 0.15389(11) 1.0170(2) 0.53934(11) 0.0292(6) Uani 1 1 d . . . . .
C26 C 0.12140(11) 0.9529(2) 0.56779(11) 0.0316(7) Uani 1 1 d . . . . .
C27 C 0.10097(12) 0.9804(3) 0.60924(12) 0.0383(8) Uani 1 1 d . . . . .
H2 H 0.103513 1.047545 0.624799 0.046 Uiso 1 1 calc R U . . .
C28 C 0.07621(12) 0.8905(3) 0.62332(13) 0.0416(8) Uani 1 1 d . . . . .
C29 C 0.04837(15) 0.8748(3) 0.66598(15) 0.0591(11) Uani 1 1 d . . . . .
H H 0.010317 0.854248 0.654459 0.089 Uiso 1 1 calc R U . . .
H02Y H 0.067065 0.818926 0.686974 0.089 Uiso 1 1 calc R U . . .
HA H 0.049502 0.941004 0.684463 0.089 Uiso 1 1 calc R U . . .
C30 C 0.19159(15) 0.5291(3) 0.46497(14) 0.0514(10) Uani 1 1 d . . . . .
H02O H 0.158982 0.566846 0.452908 0.062 Uiso 1 1 calc R U . . .
C31 C 0.22343(18) 0.4921(3) 0.43296(17) 0.0632(12) Uani 1 1 d . . . . .
H02Z H 0.212540 0.504213 0.399042 0.076 Uiso 1 1 calc R U . . .
C32 C 0.27135(18) 0.4371(3) 0.45007(17) 0.0655(12) Uani 1 1 d . . . . .
H02X H 0.293070 0.411082 0.427957 0.079 Uiso 1 1 calc R U . . .
C33 C 0.28720(17) 0.4204(3) 0.49950(17) 0.0630(12) Uani 1 1 d . . . . .
H02Q H 0.320183 0.383794 0.511473 0.076 Uiso 1 1 calc R U . . .
C34 C 0.25534(15) 0.4568(3) 0.53134(15) 0.0534(11) Uani 1 1 d . . . . .
H02N H 0.266566 0.444368 0.565209 0.064 Uiso 1 1 calc R U . . .
C35 C 0.20688(14) 0.5115(2) 0.51507(14) 0.0458(9) Uani 1 1 d . . . . .
C36 C 0.17401(14) 0.5449(2) 0.55055(14) 0.0465(10) Uani 1 1 d . . . . .
C37 C 0.17557(16) 0.5018(3) 0.59714(14) 0.0540(11) Uani 1 1 d . . . . .
H02P H 0.199405 0.447800 0.612076 0.065 Uiso 1 1 calc R U . . .
C38 C 0.13615(16) 0.5526(3) 0.61694(14) 0.0529(11) Uani 1 1 d . . . . .
C39 C 0.12046(19) 0.5393(3) 0.66580(14) 0.0696(13) Uani 1 1 d . . . . .
H02 H 0.124651 0.606981 0.683230 0.104 Uiso 1 1 calc R U . . .
HB H 0.144071 0.486035 0.684503 0.104 Uiso 1 1 calc R U . . .
HC H 0.082370 0.516079 0.661688 0.104 Uiso 1 1 calc R U . . .
B1 B 0.06230(16) 0.6962(3) 0.58692(15) 0.0475(11) Uani 1 1 d . . . . .
H032 H 0.046553 0.676830 0.616226 0.057 Uiso 1 1 calc R U . . .
Zn1a Zn 0.43054(2) 0.31842(2) 0.10372(2) 0.01869(8) Uani 1 1 d . . . . .
S003 S 0.27991(3) 0.73629(5) 0.18052(3) 0.02418(15) Uani 1 1 d . . . . .
O1a O 0.28616(9) 0.84825(15) 0.17704(8) 0.0388(5) Uani 1 1 d . . . . .
O2a O 0.29081(8) 0.68815(16) 0.22756(7) 0.0328(5) Uani 1 1 d . . . . .
O3a O 0.39659(8) 0.44551(14) 0.07606(6) 0.0244(4) Uani 1 1 d . . . . .
O4a O 0.39242(7) 0.39483(14) 0.16319(6) 0.0237(4) Uani 1 1 d . . . . .
N1a N 0.31971(11) 0.6764(2) 0.14981(8) 0.0361(6) Uani 1 1 d . . . . .
H00M H 0.342075 0.629616 0.166064 0.043 Uiso 1 1 calc R U . . .
N2a N 0.36748(9) 0.49356(16) 0.14712(8) 0.0223(5) Uani 1 1 d . . . . .
N3a N 0.40503(8) 0.17170(16) 0.11742(7) 0.0196(5) Uani 1 1 d . . . . .
N4a N 0.44333(9) 0.09453(16) 0.11383(7) 0.0197(5) Uani 1 1 d . . . . .
N5a N 0.45886(9) 0.25888(17) 0.04177(8) 0.0212(5) Uani 1 1 d . . . . .
N6a N 0.49583(9) 0.17805(16) 0.05408(8) 0.0209(5) Uani 1 1 d . . . . .
N7a N 0.50530(9) 0.30130(16) 0.14737(7) 0.0191(5) Uani 1 1 d . . . . .
N8a N 0.52830(9) 0.20343(16) 0.14350(8) 0.0198(5) Uani 1 1 d . . . . .
C1a C 0.35721(11) 0.6249(2) 0.03032(10) 0.0280(6) Uani 1 1 d . . . . .
H018 H 0.376797 0.573606 0.015450 0.034 Uiso 1 1 calc R U . . .
C2a C 0.33595(13) 0.7122(2) 0.00365(11) 0.0338(7) Uani 1 1 d . . . . .
H01X H 0.340404 0.720361 -0.029219 0.041 Uiso 1 1 calc R U . . .
C3a C 0.30811(12) 0.7877(2) 0.02547(11) 0.0335(7) Uani 1 1 d . . . . .
H01V H 0.292799 0.847389 0.007275 0.040 Uiso 1 1 calc R U . . .
C4a C 0.30239(12) 0.7769(2) 0.07337(11) 0.0292(6) Uani 1 1 d . . . . .
H01L H 0.283859 0.830187 0.088092 0.035 Uiso 1 1 calc R U . . .
C5a C 0.32345(11) 0.6889(2) 0.10048(10) 0.0249(6) Uani 1 1 d . . . . .
C6a C 0.21306(13) 0.7048(3) 0.15252(13) 0.0522(10) Uani 1 1 d . . . . .
H02B H 0.208358 0.627679 0.151998 0.078 Uiso 1 1 calc R U . . .
H02C H 0.206237 0.731903 0.119108 0.078 Uiso 1 1 calc R U . . .
H02D H 0.187217 0.737077 0.170809 0.078 Uiso 1 1 calc R U . . .
C7a C 0.35079(10) 0.6098(2) 0.07814(9) 0.0210(6) Uani 1 1 d . . . . .
C8a C 0.37281(10) 0.5096(2) 0.10221(9) 0.0209(6) Uani 1 1 d . . . . .
C9a C 0.38842(13) 0.3788(2) 0.21280(10) 0.0317(7) Uani 1 1 d . . . . .
H01R H 0.404242 0.309981 0.223677 0.048 Uiso 1 1 calc R U . . .
H01S H 0.349963 0.380374 0.216214 0.048 Uiso 1 1 calc R U . . .
H01T H 0.408287 0.435122 0.232710 0.048 Uiso 1 1 calc R U . . .
C10a C 0.29552(11) 0.2724(2) 0.11364(10) 0.0265(6) Uani 1 1 d . . . . .
H01H H 0.313607 0.296261 0.088470 0.032 Uiso 1 1 calc R U . . .
C11a C 0.25075(12) 0.3276(2) 0.12380(11) 0.0327(7) Uani 1 1 d . . . . .
H01P H 0.238684 0.389896 0.105982 0.039 Uiso 1 1 calc R U . . .
C12a C 0.22375(12) 0.2923(3) 0.15973(11) 0.0345(7) Uani 1 1 d . . . . .
H01Z H 0.193221 0.330359 0.166782 0.041 Uiso 1 1 calc R U . . .
C13a C 0.24117(12) 0.2013(3) 0.18549(11) 0.0332(7) Uani 1 1 d . . . . .
H01W H 0.222179 0.176479 0.209884 0.040 Uiso 1 1 calc R U . . .
C14a C 0.28614(11) 0.1460(2) 0.17594(10) 0.0285(6) Uani 1 1 d . . . . .
H01M H 0.297899 0.083615 0.193790 0.034 Uiso 1 1 calc R U . . .
C15a C 0.31408(10) 0.1820(2) 0.14017(9) 0.0226(6) Uani 1 1 d . . . . .
C16a C 0.36232(10) 0.1228(2) 0.13128(9) 0.0210(6) Uani 1 1 d . . . . .
C17a C 0.37271(11) 0.0146(2) 0.13608(9) 0.0242(6) Uani 1 1 d . . . . .
H013 H 0.349201 -0.038000 0.145184 0.029 Uiso 1 1 calc R U . . .
C18a C 0.42364(11) -0.0010(2) 0.12504(9) 0.0226(6) Uani 1 1 d . . . . .
C19a C 0.45527(12) -0.1016(2) 0.12564(11) 0.0296(6) Uani 1 1 d . . . . .
H01A H 0.473068 -0.104041 0.097096 0.044 Uiso 1 1 calc R U . . .
H01B H 0.430499 -0.162069 0.124891 0.044 Uiso 1 1 calc R U . . .
H01C H 0.483019 -0.104594 0.155312 0.044 Uiso 1 1 calc R U . . .
C20a C 0.37461(12) 0.3654(2) -0.03680(10) 0.0309(7) Uani 1 1 d . . . . .
H01U H 0.358754 0.308087 -0.022282 0.037 Uiso 1 1 calc R U . . .
C21a C 0.34152(13) 0.4368(3) -0.06589(11) 0.0394(8) Uani 1 1 d . . . . .
H025 H 0.303092 0.426908 -0.072082 0.047 Uiso 1 1 calc R U . . .
C22a C 0.36392(14) 0.5223(3) -0.08601(11) 0.0412(8) Uani 1 1 d . . . . .
H02F H 0.340911 0.571320 -0.105772 0.049 Uiso 1 1 calc R U . . .
C23a C 0.41973(13) 0.5366(2) -0.07740(10) 0.0350(7) Uani 1 1 d . . . . .
H022 H 0.435079 0.596500 -0.090476 0.042 Uiso 1 1 calc R U . . .
C24a C 0.45335(12) 0.4636(2) -0.04972(10) 0.0270(6) Uani 1 1 d . . . . .
H01Q H 0.491820 0.472213 -0.044984 0.032 Uiso 1 1 calc R U . . .
C25a C 0.43116(11) 0.3772(2) -0.02866(9) 0.0233(6) Uani 1 1 d . . . . .
C26a C 0.46685(11) 0.2970(2) -0.00126(9) 0.0218(6) Uani 1 1 d . . . . .
C27a C 0.51004(11) 0.2421(2) -0.01598(10) 0.0260(6) Uani 1 1 d . . . . .
H015 H 0.524650 0.254095 -0.044670 0.031 Uiso 1 1 calc R U . . .
C28a C 0.52708(11) 0.1674(2) 0.01943(9) 0.0231(6) Uani 1 1 d . . . . .
C29a C 0.57026(12) 0.0845(2) 0.02182(11) 0.0317(7) Uani 1 1 d . . . . .
H01I H 0.553721 0.014207 0.022588 0.048 Uiso 1 1 calc R U . . .
H01J H 0.597704 0.094685 0.051318 0.048 Uiso 1 1 calc R U . . .
H01K H 0.587658 0.090123 -0.006863 0.048 Uiso 1 1 calc R U . . .
C30a C 0.49679(11) 0.5317(2) 0.16345(10) 0.0253(6) Uani 1 1 d . . . . .
H019 H 0.484952 0.509628 0.130742 0.030 Uiso 1 1 calc R U . . .
C31a C 0.48431(12) 0.6326(2) 0.17758(11) 0.0306(7) Uani 1 1 d . . . . .
H01N H 0.462978 0.678459 0.154735 0.037 Uiso 1 1 calc R U . . .
C32a C 0.50263(12) 0.6672(2) 0.22463(11) 0.0306(7) Uani 1 1 d . . . . .
H01O H 0.494104 0.736506 0.234135 0.037 Uiso 1 1 calc R U . . .
C33a C 0.53344(12) 0.6000(2) 0.25770(10) 0.0288(6) Uani 1 1 d . . . . .
H01G H 0.546672 0.623725 0.289939 0.035 Uiso 1 1 calc R U . . .
C34a C 0.54516(11) 0.4982(2) 0.24413(10) 0.0252(6) Uani 1 1 d . . . . .
H00Y H 0.566071 0.452338 0.267231 0.030 Uiso 1 1 calc R U . . .
C35a C 0.52646(10) 0.4626(2) 0.19678(9) 0.0200(5) Uani 1 1 d . . . . .
C36a C 0.53860(10) 0.3542(2) 0.18273(9) 0.0187(5) Uani 1 1 d . . . . .
C37a C 0.58312(11) 0.2903(2) 0.20151(9) 0.0224(6) Uani 1 1 d . . . . .
H010 H 0.612721 0.308005 0.226696 0.027 Uiso 1 1 calc R U . . .
C38a C 0.57550(10) 0.1961(2) 0.17612(9) 0.0215(6) Uani 1 1 d . . . . .
C39a C 0.61024(12) 0.0991(2) 0.18128(11) 0.0301(7) Uani 1 1 d . . . . .
H01D H 0.624760 0.087821 0.151322 0.045 Uiso 1 1 calc R U . . .
H01E H 0.588268 0.037688 0.187218 0.045 Uiso 1 1 calc R U . . .
H01F H 0.640524 0.107945 0.208697 0.045 Uiso 1 1 calc R U . . .
B1a B 0.50079(12) 0.1239(2) 0.10421(11) 0.0213(6) Uani 1 1 d . . . . .
H02A H 0.523662 0.058634 0.105057 0.026 Uiso 1 1 calc R U . . .
C1S C 0.18966(11) 0.5740(2) 0.27732(11) 0.0563(12) Uani 0.872(4) 1 d G . P A 1
H3 H 0.213942 0.629203 0.272240 0.068 Uiso 0.872(4) 1 calc R U P A 1
C6S C 0.14684(12) 0.59487(17) 0.30168(11) 0.0594(13) Uani 0.872(4) 1 d G . P A
1
H033 H 0.141853 0.664294 0.313247 0.071 Uiso 0.872(4) 1 calc R U P A 1
C5S C 0.11131(10) 0.5141(2) 0.30912(11) 0.0542(12) Uani 0.872(4) 1 d G . P A 1
H030 H 0.082042 0.528386 0.325772 0.065 Uiso 0.872(4) 1 calc R U P A 1
C4S C 0.11860(11) 0.4126(2) 0.29220(11) 0.0567(12) Uani 0.872(4) 1 d G . P A 1
H031 H 0.094320 0.357385 0.297289 0.068 Uiso 0.872(4) 1 calc R U P A 1
C3S C 0.16142(14) 0.39172(19) 0.26785(13) 0.0840(19) Uani 0.872(4) 1 d G . P A
1
H03D H 0.166408 0.322291 0.256282 0.101 Uiso 0.872(4) 1 calc R U P A 1
C2S C 0.19695(12) 0.4724(2) 0.26041(12) 0.0781(18) Uani 0.872(4) 1 d G . P A 1
H035 H 0.226220 0.458199 0.243757 0.094 Uiso 0.872(4) 1 calc R U P A 1
C1Sa C 0.6245(2) -0.3260(5) 0.17163(19) 0.0417(14) Uani 0.668(6) 1 d . . P B 1
H03E H 0.604291 -0.388514 0.174948 0.050 Uiso 0.668(6) 1 calc R U P B 1
C2Sa C 0.6779(3) -0.3189(5) 0.1946(2) 0.0489(15) Uani 0.668(6) 1 d . . P B 1
H038 H 0.694807 -0.377149 0.212883 0.059 Uiso 0.668(6) 1 calc R U P B 1
C3Sa C 0.7077(2) -0.2251(5) 0.1910(2) 0.0510(16) Uani 0.668(6) 1 d . . P B 1
H036 H 0.744380 -0.218532 0.207495 0.061 Uiso 0.668(6) 1 calc R U P B 1
C4Sa C 0.6821(3) -0.1420(5) 0.1627(2) 0.0528(16) Uani 0.668(6) 1 d . . P B 1
H03F H 0.701104 -0.077906 0.159546 0.063 Uiso 0.668(6) 1 calc R U P B 1
C5Sa C 0.6286(3) -0.1542(5) 0.1392(3) 0.0567(18) Uani 0.668(6) 1 d . . P B 1
H037 H 0.611192 -0.098818 0.119135 0.068 Uiso 0.668(6) 1 calc R U P B 1
C6Sa C 0.6005(2) -0.2452(4) 0.1445(2) 0.0452(15) Uani 0.668(6) 1 d . . P B 1
H039 H 0.563475 -0.251540 0.128756 0.054 Uiso 0.668(6) 1 calc R U P B 1
C7S C 0.0583(14) 0.469(3) 0.2675(12) 0.064(9) Uiso 0.128(4) 1 d . . P A 2
C8S C 0.0074(14) 0.424(3) 0.2862(12) 0.063(9) Uiso 0.128(4) 1 d . . P A 2
C7Sa C 0.6039(5) -0.1727(10) 0.1198(5) 0.048(3) Uiso 0.332(6) 1 d . . P B 2
C8Sa C 0.6502(8) -0.1627(12) 0.1629(6) 0.054(4) Uiso 0.332(6) 1 d . . P B 2
C9Sa C 0.6847(6) -0.2633(11) 0.1751(5) 0.048(3) Uiso 0.332(6) 1 d . . P B 2
C10Sa C 0.6511(7) -0.3540(13) 0.1916(6) 0.056(4) Uiso 0.332(6) 1 d . . P B 2
C11Sa C 0.6867(5) -0.4554(10) 0.2030(5) 0.060(4) Uiso 0.332(6) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 2.2798(19) . ?
Zn1 O4 1.918(2) . ?
Zn1 N3 2.041(2) . ?
Zn1 N5 2.025(3) . ?
Zn1 N7 2.134(3) . ?
S1 O1 1.424(2) . ?
S1 O2 1.421(2) . ?
S1 N1 1.603(4) . ?
S1 C6 1.787(4) . ?
O3 N2 1.433(3) . ?
O3 C9 1.421(3) . ?
O4 C8 1.305(3) . ?
N1 H024 0.8800 . ?
N1 C5 1.431(4) . ?
N2 C8 1.298(4) . ?
N3 N4 1.377(4) . ?
N3 C16 1.340(4) . ?
N4 C18 1.350(4) . ?
N4 B1 1.549(4) . ?
N5 N6 1.375(3) . ?
N5 C26 1.344(4) . ?
N6 C28 1.355(4) . ?
N6 B1 1.549(5) . ?
N7 N8 1.381(4) . ?
N7 C36 1.356(4) . ?
N8 C38 1.361(4) . ?
N8 B1 1.541(5) . ?
C1 H02K 0.9500 . ?
C1 C2 1.380(5) . ?
C2 H02R 0.9500 . ?
C2 C3 1.374(6) . ?
C3 H02S 0.9500 . ?
C3 C4 1.374(6) . ?
C4 H02W 0.9500 . ?
C5 C4 1.394(5) . ?
C6 H03A 0.9800 . ?
C6 H03B 0.9800 . ?
C6 H03C 0.9800 . ?
C7 C1 1.396(4) . ?
C7 C5 1.405(5) . ?
C8 C7 1.492(4) . ?
C9 H02E 0.9800 . ?
C9 H02G 0.9800 . ?
C9 H02H 0.9800 . ?
C10 H02I 0.9500 . ?
C10 C11 1.384(5) . ?
C11 H02J 0.9500 . ?
C11 C12 1.376(5) . ?
C12 H02M 0.9500 . ?
C13 C12 1.378(5) . ?
C13 H02L 0.9500 . ?
C14 C13 1.375(5) . ?
C14 H029 0.9500 . ?
C15 C10 1.386(5) . ?
C15 C14 1.394(4) . ?
C15 C16 1.474(5) . ?
C16 C17 1.400(5) . ?
C17 H027 0.9500 . ?
C17 C18 1.367(5) . ?
C18 C19 1.502(5) . ?
C19 H02T 0.9800 . ?
C19 H02U 0.9800 . ?
C19 H02V 0.9800 . ?
C20 H01Y 0.9500 . ?
C20 C21 1.385(4) . ?
C21 H1 0.9500 . ?
C21 C22 1.383(4) . ?
C22 H026 0.9500 . ?
C22 C23 1.381(4) . ?
C23 H028 0.9500 . ?
C24 C23 1.382(4) . ?
C24 H01 0.9500 . ?
C25 C20 1.390(4) . ?
C25 C24 1.394(4) . ?
C25 C26 1.474(4) . ?
C26 C27 1.390(5) . ?
C27 H2 0.9500 . ?
C28 C27 1.382(4) . ?
C28 C29 1.496(5) . ?
C29 H 0.9800 . ?
C29 H02Y 0.9800 . ?
C29 HA 0.9800 . ?
C30 H02O 0.9500 . ?
C30 C31 1.379(6) . ?
C31 H02Z 0.9500 . ?
C32 C31 1.390(5) . ?
C32 H02X 0.9500 . ?
C33 C32 1.382(6) . ?
C33 H02Q 0.9500 . ?
C34 C33 1.373(6) . ?
C34 H02N 0.9500 . ?
C35 C30 1.400(5) . ?
C35 C34 1.395(5) . ?
C36 C35 1.457(5) . ?
C36 C37 1.405(5) . ?
C37 H02P 0.9500 . ?
C38 C37 1.370(6) . ?
C38 C39 1.495(6) . ?
C39 H02 0.9800 . ?
C39 HB 0.9800 . ?
C39 HC 0.9800 . ?
B1 H032 1.0000 . ?
Zn1a O3a 1.9111(17) . ?
Zn1a O4a 2.2717(18) . ?
Zn1a N3a 2.017(2) . ?
Zn1a N5a 2.121(2) . ?
Zn1a N7a 2.046(2) . ?
S003 O1a 1.427(2) . ?
S003 O2a 1.429(2) . ?
S003 N1a 1.612(2) . ?
S003 C6a 1.754(3) . ?
O3a C8a 1.302(3) . ?
O4a N2a 1.429(3) . ?
O4a C9a 1.422(3) . ?
N1a H00M 0.8800 . ?
N1a C5a 1.407(4) . ?
N2a C8a 1.301(3) . ?
N3a C16a 1.346(3) . ?
N4a N3a 1.380(3) . ?
N4a C18a 1.360(3) . ?
N4a B1a 1.549(4) . ?
N5a C26a 1.342(3) . ?
N6a N5a 1.376(3) . ?
N6a C28a 1.354(3) . ?
N6a B1a 1.543(4) . ?
N7a N8a 1.374(3) . ?
N7a C36a 1.347(3) . ?
N8a C38a 1.355(3) . ?
N8a B1a 1.553(4) . ?
C1a H018 0.9500 . ?
C1a C2a 1.382(4) . ?
C2a H01X 0.9500 . ?
C3a C2a 1.383(4) . ?
C3a H01V 0.9500 . ?
C4a C3a 1.378(4) . ?
C4a H01L 0.9500 . ?
C5a C4a 1.393(4) . ?
C6a H02B 0.9800 . ?
C6a H02C 0.9800 . ?
C6a H02D 0.9800 . ?
C7a C1a 1.387(4) . ?
C7a C5a 1.416(4) . ?
C7a C8a 1.490(3) . ?
C9a H01R 0.9800 . ?
C9a H01S 0.9800 . ?
C9a H01T 0.9800 . ?
C10a H01H 0.9500 . ?
C10a C11a 1.388(4) . ?
C11a H01P 0.9500 . ?
C11a C12a 1.379(4) . ?
C12a H01Z 0.9500 . ?
C13a C12a 1.383(4) . ?
C13a H01W 0.9500 . ?
C14a C13a 1.386(4) . ?
C14a H01M 0.9500 . ?
C15a C10a 1.393(4) . ?
C15a C14a 1.393(4) . ?
C15a C16a 1.474(4) . ?
C16a C17a 1.392(4) . ?
C17a H013 0.9500 . ?
C18a C17a 1.373(4) . ?
C18a C19a 1.493(4) . ?
C19a H01A 0.9800 . ?
C19a H01B 0.9800 . ?
C19a H01C 0.9800 . ?
C20a H01U 0.9500 . ?
C20a C21a 1.382(4) . ?
C21a H025 0.9500 . ?
C21a C22a 1.381(5) . ?
C22a H02F 0.9500 . ?
C23a C22a 1.380(5) . ?
C23a H022 0.9500 . ?
C24a C23a 1.384(4) . ?
C24a H01Q 0.9500 . ?
C25a C20a 1.394(4) . ?
C25a C24a 1.399(4) . ?
C26a C25a 1.469(4) . ?
C26a C27a 1.402(4) . ?
C27a H015 0.9500 . ?
C28a C27a 1.377(4) . ?
C28a C29a 1.494(4) . ?
C29a H01I 0.9800 . ?
C29a H01J 0.9800 . ?
C29a H01K 0.9800 . ?
C30a H019 0.9500 . ?
C30a C31a 1.386(4) . ?
C31a H01N 0.9500 . ?
C31a C32a 1.382(4) . ?
C32a H01O 0.9500 . ?
C33a C32a 1.381(4) . ?
C33a H01G 0.9500 . ?
C34a C33a 1.386(4) . ?
C34a H00Y 0.9500 . ?
C35a C30a 1.388(4) . ?
C35a C34a 1.395(4) . ?
C35a C36a 1.471(3) . ?
C36a C37a 1.395(4) . ?
C37a H010 0.9500 . ?
C38a C37a 1.380(4) . ?
C38a C39a 1.492(4) . ?
C39a H01D 0.9800 . ?
C39a H01E 0.9800 . ?
C39a H01F 0.9800 . ?
B1a H02A 1.0000 . ?
C1S H3 0.9500 . ?
C1S C6S 1.3900 . ?
C1S C2S 1.3900 . ?
C6S H033 0.9500 . ?
C6S C5S 1.3900 . ?
C5S H030 0.9500 . ?
C5S C4S 1.3900 . ?
C4S H031 0.9500 . ?
C4S C3S 1.3900 . ?
C3S H03D 0.9500 . ?
C3S C2S 1.3900 . ?
C2S H035 0.9500 . ?
C1Sa H03E 0.9500 . ?
C2Sa C1Sa 1.372(9) . ?
C2Sa H038 0.9500 . ?
C3Sa C2Sa 1.411(9) . ?
C3Sa H036 0.9500 . ?
C3Sa C4Sa 1.398(8) . ?
C4Sa H03F 0.9500 . ?
C5Sa C4Sa 1.384(9) . ?
C5Sa H037 0.9500 . ?
C5Sa C6Sa 1.367(9) . ?
C6Sa C1Sa 1.345(8) . ?
C6Sa H039 0.9500 . ?
C7S C8S 1.56(5) . ?
C7Sa C8Sa 1.51(2) . ?
C9Sa C8Sa 1.539(19) . ?
C9Sa C10Sa 1.538(19) . ?
C11Sa C10Sa 1.56(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O3 73.82(8) . . ?
O4 Zn1 N3 134.22(10) . . ?
O4 Zn1 N5 124.70(9) . . ?
O4 Zn1 N7 107.58(10) . . ?
N3 Zn1 O3 90.24(8) . . ?
N3 Zn1 N7 88.12(10) . . ?
N5 Zn1 O3 87.37(9) . . ?
N5 Zn1 N3 96.18(11) . . ?
N5 Zn1 N7 92.49(11) . . ?
N7 Zn1 O3 178.33(9) . . ?
O1 S1 N1 110.70(17) . . ?
O1 S1 C6 107.16(19) . . ?
O2 S1 O1 119.82(15) . . ?
O2 S1 N1 107.27(16) . . ?
O2 S1 C6 106.61(19) . . ?
N1 S1 C6 104.1(2) . . ?
N2 O3 Zn1 111.06(14) . . ?
C9 O3 Zn1 137.64(18) . . ?
C9 O3 N2 108.8(2) . . ?
C8 O4 Zn1 120.67(19) . . ?
S1 N1 H024 118.3 . . ?
C5 N1 S1 123.5(3) . . ?
C5 N1 H024 118.3 . . ?
C8 N2 O3 108.8(2) . . ?
N4 N3 Zn1 112.47(18) . . ?
C16 N3 Zn1 140.7(2) . . ?
C16 N3 N4 106.7(3) . . ?
N3 N4 B1 120.9(3) . . ?
C18 N4 N3 109.4(3) . . ?
C18 N4 B1 129.6(3) . . ?
N6 N5 Zn1 114.65(19) . . ?
C26 N5 Zn1 137.0(2) . . ?
C26 N5 N6 106.5(3) . . ?
N5 N6 B1 118.1(3) . . ?
C28 N6 N5 109.9(3) . . ?
C28 N6 B1 132.0(3) . . ?
N8 N7 Zn1 109.0(2) . . ?
C36 N7 Zn1 142.9(3) . . ?
C36 N7 N8 106.6(3) . . ?
N7 N8 B1 121.8(3) . . ?
C38 N8 N7 109.8(3) . . ?
C38 N8 B1 128.3(4) . . ?
C2 C1 H02K 119.4 . . ?
C2 C1 C7 121.1(4) . . ?
C7 C1 H02K 119.4 . . ?
C1 C2 H02R 119.8 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H02R 119.8 . . ?
C2 C3 H02S 120.1 . . ?
C2 C3 C4 119.9(4) . . ?
C4 C3 H02S 120.1 . . ?
C3 C4 H02W 119.8 . . ?
C3 C4 C5 120.5(4) . . ?
C5 C4 H02W 119.8 . . ?
C4 C5 N1 119.4(3) . . ?
C4 C5 C7 120.2(3) . . ?
C7 C5 N1 120.1(3) . . ?
S1 C6 H03A 109.5 . . ?
S1 C6 H03B 109.5 . . ?
S1 C6 H03C 109.5 . . ?
H03A C6 H03B 109.5 . . ?
H03A C6 H03C 109.5 . . ?
H03B C6 H03C 109.5 . . ?
C1 C7 C5 117.8(3) . . ?
C1 C7 C8 117.0(3) . . ?
C5 C7 C8 125.1(3) . . ?
O4 C8 C7 117.2(3) . . ?
N2 C8 O4 125.7(3) . . ?
N2 C8 C7 117.1(3) . . ?
O3 C9 H02E 109.5 . . ?
O3 C9 H02G 109.5 . . ?
O3 C9 H02H 109.5 . . ?
H02E C9 H02G 109.5 . . ?
H02E C9 H02H 109.5 . . ?
H02G C9 H02H 109.5 . . ?
C11 C10 H02I 119.7 . . ?
C11 C10 C15 120.6(3) . . ?
C15 C10 H02I 119.7 . . ?
C10 C11 H02J 119.8 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H02J 119.8 . . ?
C11 C12 H02M 120.3 . . ?
C11 C12 C13 119.5(4) . . ?
C13 C12 H02M 120.3 . . ?
C12 C13 H02L 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H02L 119.8 . . ?
C13 C14 H029 119.6 . . ?
C13 C14 C15 120.7(3) . . ?
C15 C14 H029 119.6 . . ?
C10 C15 C14 118.4(3) . . ?
C10 C15 C16 122.3(3) . . ?
C14 C15 C16 119.4(3) . . ?
N3 C16 C15 122.7(3) . . ?
N3 C16 C17 109.5(3) . . ?
C17 C16 C15 127.7(3) . . ?
C16 C17 H027 127.0 . . ?
C18 C17 C16 106.0(3) . . ?
C18 C17 H027 127.0 . . ?
N4 C18 C17 108.4(3) . . ?
N4 C18 C19 122.0(3) . . ?
C17 C18 C19 129.6(3) . . ?
C18 C19 H02T 109.5 . . ?
C18 C19 H02U 109.5 . . ?
C18 C19 H02V 109.5 . . ?
H02T C19 H02U 109.5 . . ?
H02T C19 H02V 109.5 . . ?
H02U C19 H02V 109.5 . . ?
C21 C20 H01Y 119.9 . . ?
C21 C20 C25 120.3(3) . . ?
C25 C20 H01Y 119.9 . . ?
C20 C21 H1 119.9 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H1 119.9 . . ?
C21 C22 H026 120.1 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H026 120.1 . . ?
C22 C23 H028 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H028 119.9 . . ?
C23 C24 H01 119.8 . . ?
C23 C24 C25 120.5(3) . . ?
C25 C24 H01 119.8 . . ?
C20 C25 C24 119.0(3) . . ?
C20 C25 C26 120.6(3) . . ?
C24 C25 C26 120.3(3) . . ?
N5 C26 C25 121.0(3) . . ?
N5 C26 C27 109.8(3) . . ?
C27 C26 C25 129.1(3) . . ?
C26 C27 H2 126.8 . . ?
C28 C27 C26 106.4(3) . . ?
C28 C27 H2 126.8 . . ?
N6 C28 C27 107.4(3) . . ?
N6 C28 C29 123.5(3) . . ?
C27 C28 C29 129.1(4) . . ?
C28 C29 H 109.5 . . ?
C28 C29 H02Y 109.5 . . ?
C28 C29 HA 109.5 . . ?
H C29 HA 109.5 . . ?
H02Y C29 H 109.5 . . ?
H02Y C29 HA 109.5 . . ?
C31 C30 H02O 119.7 . . ?
C31 C30 C35 120.6(4) . . ?
C35 C30 H02O 119.7 . . ?
C30 C31 H02Z 119.8 . . ?
C30 C31 C32 120.3(4) . . ?
C32 C31 H02Z 119.8 . . ?
C31 C32 H02X 120.2 . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H02X 120.2 . . ?
C32 C33 H02Q 119.9 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H02Q 119.9 . . ?
C33 C34 H02N 119.3 . . ?
C33 C34 C35 121.5(4) . . ?
C35 C34 H02N 119.3 . . ?
C30 C35 C36 123.3(3) . . ?
C34 C35 C30 117.9(4) . . ?
C34 C35 C36 118.8(3) . . ?
N7 C36 C35 124.6(3) . . ?
N7 C36 C37 108.9(4) . . ?
C37 C36 C35 126.4(3) . . ?
C36 C37 H02P 126.6 . . ?
C38 C37 C36 106.9(3) . . ?
C38 C37 H02P 126.6 . . ?
N8 C38 C37 107.8(4) . . ?
N8 C38 C39 122.4(4) . . ?
C37 C38 C39 129.8(3) . . ?
C38 C39 H02 109.5 . . ?
C38 C39 HB 109.5 . . ?
C38 C39 HC 109.5 . . ?
H02 C39 HB 109.5 . . ?
H02 C39 HC 109.5 . . ?
HB C39 HC 109.5 . . ?
N4 B1 N6 110.3(3) . . ?
N4 B1 H032 109.6 . . ?
N6 B1 H032 109.6 . . ?
N8 B1 N4 108.8(3) . . ?
N8 B1 N6 108.9(3) . . ?
N8 B1 H032 109.6 . . ?
O3a Zn1a O4a 74.11(7) . . ?
O3a Zn1a N3a 135.73(8) . . ?
O3a Zn1a N5a 98.96(8) . . ?
O3a Zn1a N7a 128.24(8) . . ?
N3a Zn1a O4a 93.65(7) . . ?
N3a Zn1a N5a 89.53(8) . . ?
N3a Zn1a N7a 94.25(8) . . ?
N5a Zn1a O4a 172.57(7) . . ?
N7a Zn1a O4a 93.72(7) . . ?
N7a Zn1a N5a 92.75(8) . . ?
O1a S003 O2a 118.61(13) . . ?
O1a S003 N1a 110.08(13) . . ?
O1a S003 C6a 107.51(16) . . ?
O2a S003 N1a 104.87(12) . . ?
O2a S003 C6a 108.76(15) . . ?
N1a S003 C6a 106.38(17) . . ?
C8a O3a Zn1a 120.53(16) . . ?
N2a O4a Zn1a 110.87(13) . . ?
C9a O4a Zn1a 139.86(16) . . ?
C9a O4a N2a 109.11(18) . . ?
S003 N1a H00M 115.7 . . ?
C5a N1a S003 128.63(19) . . ?
C5a N1a H00M 115.7 . . ?
C8a N2a O4a 108.94(19) . . ?
N4a N3a Zn1a 112.89(15) . . ?
C16a N3a Zn1a 140.20(18) . . ?
C16a N3a N4a 106.8(2) . . ?
N3a N4a B1a 121.1(2) . . ?
C18a N4a N3a 109.1(2) . . ?
C18a N4a B1a 129.5(2) . . ?
N6a N5a Zn1a 111.41(15) . . ?
C26a N5a Zn1a 136.76(18) . . ?
C26a N5a N6a 106.8(2) . . ?
N5a N6a B1a 119.7(2) . . ?
C28a N6a N5a 109.9(2) . . ?
C28a N6a B1a 130.0(2) . . ?
N8a N7a Zn1a 113.31(15) . . ?
C36a N7a Zn1a 139.40(17) . . ?
C36a N7a N8a 107.0(2) . . ?
N7a N8a B1a 120.0(2) . . ?
C38a N8a N7a 109.4(2) . . ?
C38a N8a B1a 130.6(2) . . ?
C2a C1a H018 119.0 . . ?
C2a C1a C7a 122.0(3) . . ?
C7a C1a H018 119.0 . . ?
C1a C2a H01X 120.5 . . ?
C1a C2a C3a 119.1(3) . . ?
C3a C2a H01X 120.5 . . ?
C2a C3a H01V 119.7 . . ?
C4a C3a C2a 120.5(3) . . ?
C4a C3a H01V 119.7 . . ?
C3a C4a H01L 119.6 . . ?
C3a C4a C5a 120.8(3) . . ?
C5a C4a H01L 119.6 . . ?
N1a C5a C7a 118.3(2) . . ?
C4a C5a N1a 122.5(2) . . ?
C4a C5a C7a 119.2(3) . . ?
S003 C6a H02B 109.5 . . ?
S003 C6a H02C 109.5 . . ?
S003 C6a H02D 109.5 . . ?
H02B C6a H02C 109.5 . . ?
H02B C6a H02D 109.5 . . ?
H02C C6a H02D 109.5 . . ?
C1a C7a C5a 118.4(2) . . ?
C1a C7a C8a 117.0(2) . . ?
C5a C7a C8a 124.6(2) . . ?
O3a C8a C7a 116.2(2) . . ?
N2a C8a O3a 125.5(2) . . ?
N2a C8a C7a 118.3(2) . . ?
O4a C9a H01R 109.5 . . ?
O4a C9a H01S 109.5 . . ?
O4a C9a H01T 109.5 . . ?
H01R C9a H01S 109.5 . . ?
H01R C9a H01T 109.5 . . ?
H01S C9a H01T 109.5 . . ?
C11a C10a H01H 119.8 . . ?
C11a C10a C15a 120.3(3) . . ?
C15a C10a H01H 119.8 . . ?
C10a C11a H01P 119.9 . . ?
C12a C11a C10a 120.1(3) . . ?
C12a C11a H01P 119.9 . . ?
C11a C12a H01Z 120.0 . . ?
C11a C12a C13a 119.9(3) . . ?
C13a C12a H01Z 120.0 . . ?
C12a C13a H01W 119.8 . . ?
C12a C13a C14a 120.5(3) . . ?
C14a C13a H01W 119.8 . . ?
C13a C14a H01M 120.0 . . ?
C13a C14a C15a 120.0(3) . . ?
C15a C14a H01M 120.0 . . ?
C10a C15a C16a 121.9(2) . . ?
C14a C15a C10a 119.2(3) . . ?
C14a C15a C16a 118.9(2) . . ?
N3a C16a C15a 121.8(2) . . ?
N3a C16a C17a 109.6(2) . . ?
C17a C16a C15a 128.6(2) . . ?
C16a C17a H013 126.8 . . ?
C18a C17a C16a 106.4(2) . . ?
C18a C17a H013 126.8 . . ?
N4a C18a C17a 108.1(2) . . ?
N4a C18a C19a 123.1(2) . . ?
C17a C18a C19a 128.8(2) . . ?
C18a C19a H01A 109.5 . . ?
C18a C19a H01B 109.5 . . ?
C18a C19a H01C 109.5 . . ?
H01A C19a H01B 109.5 . . ?
H01A C19a H01C 109.5 . . ?
H01B C19a H01C 109.5 . . ?
C21a C20a H01U 119.8 . . ?
C21a C20a C25a 120.3(3) . . ?
C25a C20a H01U 119.8 . . ?
C20a C21a H025 119.8 . . ?
C22a C21a C20a 120.5(3) . . ?
C22a C21a H025 119.8 . . ?
C21a C22a H02F 120.0 . . ?
C23a C22a C21a 120.0(3) . . ?
C23a C22a H02F 120.0 . . ?
C22a C23a H022 120.0 . . ?
C22a C23a C24a 120.0(3) . . ?
C24a C23a H022 120.0 . . ?
C23a C24a H01Q 119.7 . . ?
C23a C24a C25a 120.6(3) . . ?
C25a C24a H01Q 119.7 . . ?
C20a C25a C24a 118.6(3) . . ?
C20a C25a C26a 120.7(2) . . ?
C24a C25a C26a 120.6(2) . . ?
N5a C26a C25a 122.7(2) . . ?
N5a C26a C27a 109.3(2) . . ?
C27a C26a C25a 127.8(2) . . ?
C26a C27a H015 126.8 . . ?
C28a C27a C26a 106.3(2) . . ?
C28a C27a H015 126.8 . . ?
N6a C28a C27a 107.6(2) . . ?
N6a C28a C29a 122.7(2) . . ?
C27a C28a C29a 129.7(2) . . ?
C28a C29a H01I 109.5 . . ?
C28a C29a H01J 109.5 . . ?
C28a C29a H01K 109.5 . . ?
H01I C29a H01J 109.5 . . ?
H01I C29a H01K 109.5 . . ?
H01J C29a H01K 109.5 . . ?
C31a C30a H019 119.8 . . ?
C31a C30a C35a 120.4(3) . . ?
C35a C30a H019 119.8 . . ?
C30a C31a H01N 119.7 . . ?
C32a C31a C30a 120.5(3) . . ?
C32a C31a H01N 119.7 . . ?
C31a C32a H01O 120.3 . . ?
C33a C32a C31a 119.4(3) . . ?
C33a C32a H01O 120.3 . . ?
C32a C33a H01G 119.8 . . ?
C32a C33a C34a 120.4(3) . . ?
C34a C33a H01G 119.8 . . ?
C33a C34a H00Y 119.8 . . ?
C33a C34a C35a 120.5(3) . . ?
C35a C34a H00Y 119.8 . . ?
C30a C35a C34a 118.7(2) . . ?
C30a C35a C36a 121.1(2) . . ?
C34a C35a C36a 120.2(2) . . ?
N7a C36a C35a 121.9(2) . . ?
N7a C36a C37a 109.4(2) . . ?
C37a C36a C35a 128.8(2) . . ?
C36a C37a H010 126.9 . . ?
C38a C37a C36a 106.2(2) . . ?
C38a C37a H010 126.9 . . ?
N8a C38a C37a 108.0(2) . . ?
N8a C38a C39a 122.7(2) . . ?
C37a C38a C39a 129.3(2) . . ?
C38a C39a H01D 109.5 . . ?
C38a C39a H01E 109.5 . . ?
C38a C39a H01F 109.5 . . ?
H01D C39a H01E 109.5 . . ?
H01D C39a H01F 109.5 . . ?
H01E C39a H01F 109.5 . . ?
N4a B1a N8a 109.7(2) . . ?
N4a B1a H02A 109.8 . . ?
N6a B1a N4a 109.8(2) . . ?
N6a B1a N8a 108.0(2) . . ?
N6a B1a H02A 109.8 . . ?
N8a B1a H02A 109.8 . . ?
C6S C1S H3 120.0 . . ?
C6S C1S C2S 120.0 . . ?
C2S C1S H3 120.0 . . ?
C1S C6S H033 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H033 120.0 . . ?
C6S C5S H030 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C4S C5S H030 120.0 . . ?
C5S C4S H031 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C3S C4S H031 120.0 . . ?
C4S C3S H03D 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H03D 120.0 . . ?
C1S C2S H035 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H035 120.0 . . ?
C2Sa C1Sa H03E 119.7 . . ?
C6Sa C1Sa H03E 119.7 . . ?
C6Sa C1Sa C2Sa 120.7(6) . . ?
C1Sa C2Sa H038 120.0 . . ?
C1Sa C2Sa C3Sa 120.0(6) . . ?
C3Sa C2Sa H038 120.0 . . ?
C2Sa C3Sa H036 120.8 . . ?
C4Sa C3Sa C2Sa 118.5(6) . . ?
C4Sa C3Sa H036 120.8 . . ?
C3Sa C4Sa H03F 120.4 . . ?
C5Sa C4Sa C3Sa 119.2(6) . . ?
C5Sa C4Sa H03F 120.4 . . ?
C4Sa C5Sa H037 119.7 . . ?
C6Sa C5Sa C4Sa 120.7(6) . . ?
C6Sa C5Sa H037 119.7 . . ?
C1Sa C6Sa C5Sa 120.9(5) . . ?
C1Sa C6Sa H039 119.6 . . ?
C5Sa C6Sa H039 119.6 . . ?
C7Sa C8Sa C9Sa 115.0(12) . . ?
C10Sa C9Sa C8Sa 111.6(12) . . ?
C9Sa C10Sa C11Sa 110.7(12) . . ?

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 O3 N2 C8 -1.4(3) . . . . ?
Zn1 O4 C8 N2 0.7(4) . . . . ?
Zn1 O4 C8 C7 -177.98(18) . . . . ?
Zn1 N3 N4 C18 -175.8(2) . . . . ?
Zn1 N3 N4 B1 0.5(4) . . . . ?
Zn1 N3 C16 C15 -8.2(5) . . . . ?
Zn1 N3 C16 C17 174.3(3) . . . . ?
Zn1 N5 N6 C28 -167.99(19) . . . . ?
Zn1 N5 N6 B1 11.7(3) . . . . ?
Zn1 N5 C26 C25 -19.6(4) . . . . ?
Zn1 N5 C26 C27 163.5(2) . . . . ?
Zn1 N7 N8 C38 -167.94(19) . . . . ?
Zn1 N7 N8 B1 15.2(3) . . . . ?
Zn1 N7 C36 C35 -20.2(5) . . . . ?
Zn1 N7 C36 C37 161.8(3) . . . . ?
S1 N1 C5 C4 -52.5(5) . . . . ?
S1 N1 C5 C7 133.5(3) . . . . ?
O1 S1 N1 C5 58.1(3) . . . . ?
O2 S1 N1 C5 -169.5(3) . . . . ?
O3 N2 C8 O4 0.6(4) . . . . ?
O3 N2 C8 C7 179.4(2) . . . . ?
O4 C8 C7 C1 -5.4(4) . . . . ?
O4 C8 C7 C5 172.4(3) . . . . ?
N1 C5 C4 C3 -176.1(4) . . . . ?
N2 C8 C7 C1 175.7(3) . . . . ?
N2 C8 C7 C5 -6.5(4) . . . . ?
N3 N4 C18 C17 -0.5(4) . . . . ?
N3 N4 C18 C19 -179.5(3) . . . . ?
N3 N4 B1 N6 58.6(5) . . . . ?
N3 N4 B1 N8 -60.8(4) . . . . ?
N3 C16 C17 C18 -0.2(4) . . . . ?
N4 N3 C16 C15 177.4(3) . . . . ?
N4 N3 C16 C17 -0.1(4) . . . . ?
N5 N6 C28 C27 0.5(3) . . . . ?
N5 N6 C28 C29 -178.8(3) . . . . ?
N5 N6 B1 N4 -66.1(4) . . . . ?
N5 N6 B1 N8 53.2(4) . . . . ?
N5 C26 C27 C28 -0.1(3) . . . . ?
N6 N5 C26 C25 177.2(2) . . . . ?
N6 N5 C26 C27 0.3(3) . . . . ?
N6 C28 C27 C26 -0.2(3) . . . . ?
N7 N8 C38 C37 -0.9(4) . . . . ?
N7 N8 C38 C39 178.2(3) . . . . ?
N7 N8 B1 N4 49.0(4) . . . . ?
N7 N8 B1 N6 -71.2(4) . . . . ?
N7 C36 C35 C30 -20.8(5) . . . . ?
N7 C36 C35 C34 161.0(3) . . . . ?
N7 C36 C37 C38 1.2(4) . . . . ?
N8 N7 C36 C35 176.4(3) . . . . ?
N8 N7 C36 C37 -1.7(3) . . . . ?
N8 C38 C37 C36 -0.2(4) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C1 C7 C5 N1 174.9(3) . . . . ?
C1 C7 C5 C4 0.9(5) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
C5 C7 C1 C2 0.5(5) . . . . ?
C6 S1 N1 C5 -56.8(3) . . . . ?
C7 C1 C2 C3 -0.8(5) . . . . ?
C7 C5 C4 C3 -2.1(6) . . . . ?
C8 C7 C1 C2 178.4(3) . . . . ?
C8 C7 C5 N1 -2.9(5) . . . . ?
C8 C7 C5 C4 -176.8(3) . . . . ?
C9 O3 N2 C8 -166.7(2) . . . . ?
C10 C11 C12 C13 2.0(6) . . . . ?
C10 C15 C14 C13 -0.1(5) . . . . ?
C10 C15 C16 N3 26.5(5) . . . . ?
C10 C15 C16 C17 -156.5(3) . . . . ?
C14 C13 C12 C11 -0.4(6) . . . . ?
C14 C15 C10 C11 1.7(5) . . . . ?
C14 C15 C16 N3 -152.8(3) . . . . ?
C14 C15 C16 C17 24.1(5) . . . . ?
C15 C10 C11 C12 -2.7(5) . . . . ?
C15 C14 C13 C12 -0.5(5) . . . . ?
C15 C16 C17 C18 -177.5(3) . . . . ?
C16 N3 N4 C18 0.4(4) . . . . ?
C16 N3 N4 B1 176.7(3) . . . . ?
C16 C15 C10 C11 -177.6(3) . . . . ?
C16 C15 C14 C13 179.3(3) . . . . ?
C16 C17 C18 N4 0.4(4) . . . . ?
C16 C17 C18 C19 179.3(4) . . . . ?
C18 N4 B1 N6 -125.9(4) . . . . ?
C18 N4 B1 N8 114.7(4) . . . . ?
C20 C21 C22 C23 -1.4(5) . . . . ?
C20 C25 C24 C23 -0.8(4) . . . . ?
C20 C25 C26 N5 -43.6(4) . . . . ?
C20 C25 C26 C27 132.6(3) . . . . ?
C21 C22 C23 C24 1.7(5) . . . . ?
C24 C25 C20 C21 1.1(4) . . . . ?
C24 C25 C26 N5 140.5(3) . . . . ?
C24 C25 C26 C27 -43.4(4) . . . . ?
C25 C20 C21 C22 0.0(5) . . . . ?
C25 C24 C23 C22 -0.5(5) . . . . ?
C25 C26 C27 C28 -176.6(3) . . . . ?
C26 N5 N6 C28 -0.5(3) . . . . ?
C26 N5 N6 B1 179.2(2) . . . . ?
C26 C25 C20 C21 -174.9(3) . . . . ?
C26 C25 C24 C23 175.2(3) . . . . ?
C28 N6 B1 N4 113.5(4) . . . . ?
C28 N6 B1 N8 -127.2(4) . . . . ?
C29 C28 C27 C26 179.0(3) . . . . ?
C30 C35 C34 C33 -0.3(5) . . . . ?
C33 C32 C31 C30 -0.5(6) . . . . ?
C34 C33 C32 C31 0.9(6) . . . . ?
C34 C35 C30 C31 0.7(5) . . . . ?
C35 C30 C31 C32 -0.3(5) . . . . ?
C35 C34 C33 C32 -0.5(5) . . . . ?
C35 C36 C37 C38 -176.8(3) . . . . ?
C36 N7 N8 C38 1.6(3) . . . . ?
C36 N7 N8 B1 -175.3(3) . . . . ?
C36 C35 C30 C31 -177.5(3) . . . . ?
C36 C35 C34 C33 177.9(3) . . . . ?
C37 C36 C35 C30 156.9(3) . . . . ?
C37 C36 C35 C34 -21.3(5) . . . . ?
C38 N8 B1 N4 -127.2(3) . . . . ?
C38 N8 B1 N6 112.5(3) . . . . ?
C39 C38 C37 C36 -179.1(3) . . . . ?
B1 N4 C18 C17 -176.4(4) . . . . ?
B1 N4 C18 C19 4.6(6) . . . . ?
B1 N6 C28 C27 -179.2(3) . . . . ?
B1 N6 C28 C29 1.6(5) . . . . ?
B1 N8 C38 C37 175.7(3) . . . . ?
B1 N8 C38 C39 -5.2(5) . . . . ?
Zn1a O3a C8a N2a -3.0(4) . . . . ?
Zn1a O3a C8a C7a 176.14(16) . . . . ?
Zn1a O4a N2a C8a 1.6(2) . . . . ?
Zn1a N3a C16a C15a 1.7(4) . . . . ?
Zn1a N3a C16a C17a -177.1(2) . . . . ?
Zn1a N5a C26a C25a -35.0(4) . . . . ?
Zn1a N5a C26a C27a 149.8(2) . . . . ?
Zn1a N7a N8a C38a -175.40(16) . . . . ?
Zn1a N7a N8a B1a 7.1(3) . . . . ?
Zn1a N7a C36a C35a -6.7(4) . . . . ?
Zn1a N7a C36a C37a 173.4(2) . . . . ?
S003 N1a C5a C4a 17.6(4) . . . . ?
S003 N1a C5a C7a -163.8(2) . . . . ?
O1a S003 N1a C5a -55.1(3) . . . . ?
O2a S003 N1a C5a 176.2(3) . . . . ?
O4a N2a C8a O3a 0.6(4) . . . . ?
O4a N2a C8a C7a -178.6(2) . . . . ?
N1a C5a C4a C3a 178.3(3) . . . . ?
N3a N4a C18a C17a -0.3(3) . . . . ?
N3a N4a C18a C19a -178.8(2) . . . . ?
N3a N4a B1a N6a -63.1(3) . . . . ?
N3a N4a B1a N8a 55.4(3) . . . . ?
N3a C16a C17a C18a 0.5(3) . . . . ?
N4a N3a C16a C15a 178.2(2) . . . . ?
N4a N3a C16a C17a -0.7(3) . . . . ?
N4a C18a C17a C16a -0.1(3) . . . . ?
N5a N6a C28a C27a -0.2(3) . . . . ?
N5a N6a C28a C29a -178.5(2) . . . . ?
N5a N6a B1a N4a 48.2(3) . . . . ?
N5a N6a B1a N8a -71.3(3) . . . . ?
N5a C26a C25a C20a -48.8(4) . . . . ?
N5a C26a C25a C24a 135.2(3) . . . . ?
N5a C26a C27a C28a 1.4(3) . . . . ?
N6a N5a C26a C25a 173.6(2) . . . . ?
N6a N5a C26a C27a -1.5(3) . . . . ?
N6a C28a C27a C26a -0.7(3) . . . . ?
N7a N8a C38a C37a 0.1(3) . . . . ?
N7a N8a C38a C39a 179.7(2) . . . . ?
N7a N8a B1a N4a -62.4(3) . . . . ?
N7a N8a B1a N6a 57.1(3) . . . . ?
N7a C36a C37a C38a -0.1(3) . . . . ?
N8a N7a C36a C35a -179.9(2) . . . . ?
N8a N7a C36a C37a 0.2(3) . . . . ?
N8a C38a C37a C36a 0.0(3) . . . . ?
C1a C7a C5a N1a -176.4(3) . . . . ?
C1a C7a C5a C4a 2.2(4) . . . . ?
C1a C7a C8a O3a 0.6(4) . . . . ?
C1a C7a C8a N2a 179.8(2) . . . . ?
C4a C3a C2a C1a 1.1(5) . . . . ?
C5a C4a C3a C2a -1.4(5) . . . . ?
C5a C7a C1a C2a -2.5(4) . . . . ?
C5a C7a C8a O3a 179.7(2) . . . . ?
C5a C7a C8a N2a -1.1(4) . . . . ?
C6a S003 N1a C5a 61.1(3) . . . . ?
C7a C1a C2a C3a 0.9(5) . . . . ?
C7a C5a C4a C3a -0.3(4) . . . . ?
C8a C7a C1a C2a 176.6(3) . . . . ?
C8a C7a C5a N1a 4.4(4) . . . . ?
C8a C7a C5a C4a -176.9(2) . . . . ?
C9a O4a N2a C8a 177.9(2) . . . . ?
C10a C11a C12a C13a -0.3(4) . . . . ?
C10a C15a C14a C13a -1.4(4) . . . . ?
C10a C15a C16a N3a 33.3(4) . . . . ?
C10a C15a C16a C17a -148.1(3) . . . . ?
C14a C13a C12a C11a 0.9(4) . . . . ?
C14a C15a C10a C11a 2.0(4) . . . . ?
C14a C15a C16a N3a -147.1(3) . . . . ?
C14a C15a C16a C17a 31.5(4) . . . . ?
C15a C10a C11a C12a -1.1(4) . . . . ?
C15a C14a C13a C12a -0.1(4) . . . . ?
C15a C16a C17a C18a -178.2(2) . . . . ?
C16a C15a C10a C11a -178.4(2) . . . . ?
C16a C15a C14a C13a 179.0(2) . . . . ?
C18a N4a N3a Zn1a 178.13(16) . . . . ?
C18a N4a N3a C16a 0.6(3) . . . . ?
C18a N4a B1a N6a 124.7(3) . . . . ?
C18a N4a B1a N8a -116.9(3) . . . . ?
C19a C18a C17a C16a 178.3(3) . . . . ?
C20a C21a C22a C23a 0.5(5) . . . . ?
C20a C25a C24a C23a 1.0(4) . . . . ?
C24a C23a C22a C21a 1.8(5) . . . . ?
C24a C25a C20a C21a 1.2(4) . . . . ?
C25a C20a C21a C22a -2.0(5) . . . . ?
C25a C24a C23a C22a -2.5(4) . . . . ?
C25a C26a C27a C28a -173.4(3) . . . . ?
C26a C25a C20a C21a -174.8(3) . . . . ?
C26a C25a C24a C23a 177.0(3) . . . . ?
C27a C26a C25a C20a 125.4(3) . . . . ?
C27a C26a C25a C24a -50.6(4) . . . . ?
C28a N6a N5a Zn1a -158.24(17) . . . . ?
C28a N6a N5a C26a 1.1(3) . . . . ?
C28a N6a B1a N4a -139.9(3) . . . . ?
C28a N6a B1a N8a 100.6(3) . . . . ?
C29a C28a C27a C26a 177.5(3) . . . . ?
C30a C31a C32a C33a -0.2(5) . . . . ?
C30a C35a C34a C33a 1.1(4) . . . . ?
C30a C35a C36a N7a -28.9(4) . . . . ?
C30a C35a C36a C37a 150.9(3) . . . . ?
C34a C33a C32a C31a -1.1(4) . . . . ?
C34a C35a C30a C31a -2.4(4) . . . . ?
C34a C35a C36a N7a 151.6(3) . . . . ?
C34a C35a C36a C37a -28.5(4) . . . . ?
C35a C30a C31a C32a 2.0(4) . . . . ?
C35a C34a C33a C32a 0.6(4) . . . . ?
C35a C36a C37a C38a -180.0(3) . . . . ?
C36a N7a N8a C38a -0.2(3) . . . . ?
C36a N7a N8a B1a -177.6(2) . . . . ?
C36a C35a C30a C31a 178.1(3) . . . . ?
C36a C35a C34a C33a -179.4(2) . . . . ?
C38a N8a B1a N4a 120.7(3) . . . . ?
C38a N8a B1a N6a -119.7(3) . . . . ?
C39a C38a C37a C36a -179.5(3) . . . . ?
B1a N4a N3a Zn1a 4.5(3) . . . . ?
B1a N4a N3a C16a -173.1(2) . . . . ?
B1a N4a C18a C17a 172.7(2) . . . . ?
B1a N4a C18a C19a -5.9(4) . . . . ?
B1a N6a N5a Zn1a 15.1(3) . . . . ?
B1a N6a N5a C26a 174.5(2) . . . . ?
B1a N6a C28a C27a -172.7(2) . . . . ?
B1a N6a C28a C29a 9.0(4) . . . . ?
B1a N8a C38a C37a 177.2(2) . . . . ?
B1a N8a C38a C39a -3.2(4) . . . . ?
C1S C6S C5S C4S 0.0 . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C6S C5S C4S C3S 0.0 . . . . ?
C5S C4S C3S C2S 0.0 . . . . ?
C4S C3S C2S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C2Sa C3Sa C4Sa C5Sa 0.0(9) . . . . ?
C3Sa C2Sa C1Sa C6Sa 1.9(8) . . . . ?
C4Sa C3Sa C2Sa C1Sa -1.8(9) . . . . ?
C4Sa C5Sa C6Sa C1Sa -1.7(9) . . . . ?
C5Sa C6Sa C1Sa C2Sa -0.1(8) . . . . ?
C6Sa C5Sa C4Sa C3Sa 1.7(10) . . . . ?
C8Sa C9Sa C10Sa C11Sa 179.1(12) . . . . ?
C10Sa C9Sa C8Sa C7Sa -64.9(17) . . . . ?

_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_mkj226
_audit_block_doi                 10.5517/ccdc.csd.cc292q6b
_database_code_depnum_ccdc_archive 'CCDC 2117771'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-05-10
_audit_creation_method           
;
Olex2 1.3
(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 H36 B N9 O2 Zn'
_chemical_formula_sum            'C39 H36 B N9 O2 Zn'
_chemical_formula_weight         738.95
_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'
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                   11.4528(7)
_cell_length_b                   11.6697(6)
_cell_length_c                   13.8501(7)
_cell_angle_alpha                80.236(2)
_cell_angle_beta                 88.814(2)
_cell_angle_gamma                73.751(2)
_cell_volume                     1750.69(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.7430
_exptl_absorpt_correction_T_min  0.7080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0876 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.9529.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54561
_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         25.684
_diffrn_reflns_theta_min         1.845
_diffrn_ambient_temperature      100.0
_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                5529
_reflns_number_total             6643
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.034
_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)+(0.0223P)²+1.5768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 B01C(H01F)
2.b Secondary CH2 refined with riding coordinates:
 C01E(H01H,H01I), C01F(H01J,H01K)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00K(H00K), C00L(H00L), C00M(H00M), C00R(H00R),
 C00S(H00S), C00U(H00U), C00V(H00V), C00Z(H00Z), C010(H010), C012(H012),
 C013(H013), C014(H014), C016(H016), C017(H017), C018(H018), C01A(H01D),
 C01B(H01E), C01D(H01G), C01G(H01L)
2.d Idealised Me refined as rotating group:
 C00N(H00A,H00B,H00C), C00X(H00D,H00F,H00H), C015(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45493(2) 0.72370(2) 0.66952(2) 0.02014(8) Uani 1 1 d . . . . .
O1 O 0.0229(2) 0.6964(3) 1.16403(14) 0.0745(8) Uani 1 1 d . . . . .
O2 O -0.02819(16) 0.85368(19) 0.94658(14) 0.0449(5) Uani 1 1 d . . . . .
H009 H 0.018(3) 0.878(3) 0.885(2) 0.067 Uiso 1 1 d . U . . .
N1 N 0.13626(17) 0.82716(18) 0.80389(14) 0.0273(4) Uani 1 1 d . . . . .
N2 N 0.20704(17) 0.82945(18) 0.72719(14) 0.0266(4) Uani 1 1 d . . . . .
N3 N 0.30612(16) 0.73384(17) 0.74096(13) 0.0238(4) Uani 1 1 d . . . . .
N4 N 0.55954(16) 0.55978(16) 0.64938(14) 0.0220(4) Uani 1 1 d . . . . .
N5 N 0.67770(16) 0.55751(16) 0.62911(14) 0.0222(4) Uani 1 1 d . . . . .
N6 N 0.57943(16) 0.76535(16) 0.75254(13) 0.0224(4) Uani 1 1 d . . . . .
N7 N 0.69572(16) 0.71873(16) 0.72207(14) 0.0221(4) Uani 1 1 d . . . . .
N8 N 0.50826(16) 0.79918(16) 0.54087(13) 0.0205(4) Uani 1 1 d . . . . .
N9 N 0.63320(16) 0.77496(16) 0.54229(13) 0.0217(4) Uani 1 1 d . . . . .
C00D C 0.6669(2) 0.8389(2) 0.46081(17) 0.0246(5) Uani 1 1 d . . . . .
C1 C 0.2341(2) 0.5794(3) 1.01459(19) 0.0374(6) Uani 1 1 d . . . . .
H016 H 0.213640 0.547046 1.078210 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3422(2) 0.5171(2) 0.97358(19) 0.0380(6) Uani 1 1 d . . . . .
H018 H 0.391184 0.443523 1.010112 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3790(2) 0.5592(2) 0.88228(18) 0.0311(6) Uani 1 1 d . . . . .
H013 H 0.452893 0.518091 0.855549 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3006(2) 0.6664(2) 0.83135(16) 0.0243(5) Uani 1 1 d . . . . .
C5 C 0.1926(2) 0.7267(2) 0.87107(17) 0.0258(5) Uani 1 1 d . . . . .
C6 C 0.1574(2) 0.6855(2) 0.96578(17) 0.0307(6) Uani 1 1 d . . . . .
C7 C 0.0463(2) 0.7574(3) 1.01236(18) 0.0362(6) Uani 1 1 d . . . . .
C8 C -0.0272(3) 0.6811(3) 1.07412(19) 0.0496(8) Uani 1 1 d . . . . .
H01J H -0.116337 0.717659 1.066413 0.059 Uiso 1 1 calc R U . . .
H01K H -0.004901 0.595784 1.063855 0.059 Uiso 1 1 calc R U . . .
C9 C 0.0745(3) 0.7887(3) 1.1116(2) 0.0520(8) Uani 1 1 d . . . . .
H01H H 0.162548 0.772699 1.125673 0.062 Uiso 1 1 calc R U . . .
H01I H 0.029562 0.871972 1.120259 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3261(2) 0.5004(2) 0.63395(17) 0.0304(6) Uani 1 1 d . . . . .
H00R H 0.328059 0.571058 0.589100 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2157(2) 0.4784(3) 0.65848(19) 0.0376(6) Uani 1 1 d . . . . .
H014 H 0.142166 0.535022 0.631550 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2116(3) 0.3751(3) 0.72159(19) 0.0406(7) Uani 1 1 d . . . . .
H01D H 0.135481 0.360657 0.738522 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3182(3) 0.2926(3) 0.76013(19) 0.0395(7) Uani 1 1 d . . . . .
H017 H 0.315727 0.220474 0.802840 0.047 Uiso 1 1 calc R U . . .
C14 C 0.4289(2) 0.3146(2) 0.73676(19) 0.0348(6) Uani 1 1 d . . . . .
H012 H 0.502138 0.257228 0.763481 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4340(2) 0.4196(2) 0.67462(16) 0.0242(5) Uani 1 1 d . . . . .
C16 C 0.5518(2) 0.4461(2) 0.65606(16) 0.0230(5) Uani 1 1 d . . . . .
C17 C 0.6666(2) 0.3700(2) 0.64240(17) 0.0267(5) Uani 1 1 d . . . . .
H00U H 0.687520 0.284866 0.644629 0.032 Uiso 1 1 calc R U . . .
C18 C 0.7435(2) 0.4427(2) 0.62507(16) 0.0242(5) Uani 1 1 d . . . . .
C19 C 0.8765(2) 0.4090(2) 0.60474(19) 0.0321(6) Uani 1 1 d . . . . .
H00D H 0.892911 0.468537 0.551205 0.048 Uiso 1 1 calc R U . . .
H00F H 0.900842 0.328536 0.585943 0.048 Uiso 1 1 calc R U . . .
H00H H 0.922883 0.407815 0.663750 0.048 Uiso 1 1 calc R U . . .
C20 C 0.3791(2) 0.9274(2) 0.84751(18) 0.0265(5) Uani 1 1 d . . . . .
H00G H 0.373449 0.939741 0.777986 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2817(2) 0.9847(2) 0.89960(19) 0.0310(6) Uani 1 1 d . . . . .
H00V H 0.209480 1.035172 0.865580 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2891(3) 0.9688(3) 0.9997(2) 0.0464(7) Uani 1 1 d . . . . .
H01E H 0.222413 1.008165 1.035339 0.056 Uiso 1 1 calc R U . . .
C23 C 0.3938(3) 0.8953(3) 1.0482(2) 0.0680(11) Uani 1 1 d . . . . .
H01L H 0.399530 0.884932 1.117593 0.082 Uiso 1 1 calc R U . . .
C24 C 0.4910(3) 0.8362(3) 0.9973(2) 0.0551(9) Uani 1 1 d . . . . .
H01G H 0.562244 0.784635 1.032054 0.066 Uiso 1 1 calc R U . . .
C25 C 0.4849(2) 0.8521(2) 0.89606(17) 0.0277(5) Uani 1 1 d . . . . .
C26 C 0.5908(2) 0.7927(2) 0.84182(16) 0.0240(5) Uani 1 1 d . . . . .
C27 C 0.7137(2) 0.7624(2) 0.86856(18) 0.0299(5) Uani 1 1 d . . . . .
H00Z H 0.746949 0.772134 0.927896 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7772(2) 0.7156(2) 0.79215(18) 0.0265(5) Uani 1 1 d . . . . .
C29 C 0.9114(2) 0.6675(2) 0.7809(2) 0.0363(6) Uani 1 1 d . . . . .
H01A H 0.930106 0.584690 0.767250 0.054 Uiso 1 1 calc R U . . .
H01B H 0.954057 0.667282 0.841606 0.054 Uiso 1 1 calc R U . . .
H01C H 0.937978 0.719038 0.726561 0.054 Uiso 1 1 calc R U . . .
C30 C 0.2471(2) 0.8821(2) 0.48639(17) 0.0265(5) Uani 1 1 d . . . . .
H00K H 0.268355 0.841505 0.551774 0.032 Uiso 1 1 calc R U . . .
C31 C 0.1276(2) 0.9094(2) 0.45266(18) 0.0286(5) Uani 1 1 d . . . . .
H00E H 0.068281 0.886825 0.494707 0.034 Uiso 1 1 calc R U . . .
C32 C 0.0946(2) 0.9695(2) 0.35786(18) 0.0313(6) Uani 1 1 d . . . . .
H00M H 0.013007 0.987667 0.334370 0.038 Uiso 1 1 calc R U . . .
C33 C 0.1819(2) 1.0026(2) 0.29776(18) 0.0329(6) Uani 1 1 d . . . . .
H010 H 0.159731 1.044976 0.232987 0.040 Uiso 1 1 calc R U . . .
C34 C 0.3014(2) 0.9746(2) 0.33124(17) 0.0280(5) Uani 1 1 d . . . . .
H00L H 0.360300 0.997634 0.288958 0.034 Uiso 1 1 calc R U . . .
C35 C 0.3365(2) 0.91291(19) 0.42626(16) 0.0221(5) Uani 1 1 d . . . . .
C36 C 0.4655(2) 0.87569(19) 0.45752(15) 0.0211(5) Uani 1 1 d . . . . .
C37 C 0.5634(2) 0.9028(2) 0.40626(17) 0.0278(5) Uani 1 1 d . . . . .
H00S H 0.559166 0.955550 0.345296 0.033 Uiso 1 1 calc R U . . .
C38 C 0.7969(2) 0.8338(2) 0.44025(19) 0.0337(6) Uani 1 1 d . . . . .
H00A H 0.834258 0.852304 0.496548 0.051 Uiso 1 1 calc R U . . .
H00B H 0.800494 0.893357 0.381973 0.051 Uiso 1 1 calc R U . . .
H00C H 0.840973 0.752514 0.428764 0.051 Uiso 1 1 calc R U . . .
B1 B 0.7147(2) 0.6767(2) 0.62140(19) 0.0229(5) Uani 1 1 d . . . . .
H01F H 0.802085 0.662274 0.603636 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 N3 1.9376(18) . ?
Zn1 N4 2.0142(18) . ?
Zn1 N6 2.0584(19) . ?
Zn1 N8 2.0118(18) . ?
O1 C8 1.441(3) . ?
O1 C9 1.452(4) . ?
O2 H009 1.04(3) . ?
O2 C7 1.404(3) . ?
N1 C5 1.374(3) . ?
N2 N1 1.324(3) . ?
N3 N2 1.341(3) . ?
N3 C4 1.371(3) . ?
N4 N5 1.370(2) . ?
N4 C16 1.342(3) . ?
N5 C18 1.351(3) . ?
N5 B1 1.550(3) . ?
N6 N7 1.377(2) . ?
N6 C26 1.346(3) . ?
N7 C28 1.350(3) . ?
N7 B1 1.547(3) . ?
N8 N9 1.379(2) . ?
N8 C36 1.341(3) . ?
N9 C00D 1.355(3) . ?
N9 B1 1.551(3) . ?
C00D C37 1.372(3) . ?
C00D C38 1.497(3) . ?
C1 H016 0.9500 . ?
C1 C2 1.411(4) . ?
C2 H018 0.9500 . ?
C3 C2 1.379(3) . ?
C3 H013 0.9500 . ?
C4 C3 1.403(3) . ?
C4 C5 1.395(3) . ?
C5 C6 1.410(3) . ?
C6 C1 1.376(4) . ?
C6 C7 1.513(3) . ?
C7 C8 1.538(4) . ?
C7 C9 1.544(4) . ?
C8 H01J 0.9900 . ?
C8 H01K 0.9900 . ?
C9 H01H 0.9900 . ?
C9 H01I 0.9900 . ?
C10 H00R 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H014 0.9500 . ?
C11 C12 1.376(4) . ?
C12 H01D 0.9500 . ?
C13 C12 1.378(4) . ?
C13 H017 0.9500 . ?
C14 C13 1.384(4) . ?
C14 H012 0.9500 . ?
C15 C10 1.390(3) . ?
C15 C14 1.388(3) . ?
C16 C15 1.474(3) . ?
C16 C17 1.395(3) . ?
C17 H00U 0.9500 . ?
C18 C17 1.376(3) . ?
C18 C19 1.496(3) . ?
C19 H00D 0.9800 . ?
C19 H00F 0.9800 . ?
C19 H00H 0.9800 . ?
C20 H00G 0.9500 . ?
C20 C21 1.388(3) . ?
C20 C25 1.389(3) . ?
C21 H00V 0.9500 . ?
C21 C22 1.369(4) . ?
C22 H01E 0.9500 . ?
C22 C23 1.373(4) . ?
C23 H01L 0.9500 . ?
C24 C23 1.383(4) . ?
C24 H01G 0.9500 . ?
C25 C24 1.384(4) . ?
C26 C25 1.477(3) . ?
C26 C27 1.394(3) . ?
C27 H00Z 0.9500 . ?
C28 C27 1.375(3) . ?
C28 C29 1.496(3) . ?
C29 H01A 0.9800 . ?
C29 H01B 0.9800 . ?
C29 H01C 0.9800 . ?
C30 H00K 0.9500 . ?
C31 C30 1.387(3) . ?
C31 H00E 0.9500 . ?
C31 C32 1.385(3) . ?
C32 H00M 0.9500 . ?
C32 C33 1.384(4) . ?
C33 H010 0.9500 . ?
C34 C33 1.385(3) . ?
C34 H00L 0.9500 . ?
C35 C30 1.393(3) . ?
C35 C34 1.396(3) . ?
C36 C35 1.471(3) . ?
C36 C37 1.397(3) . ?
C37 H00S 0.9500 . ?
C38 H00A 0.9800 . ?
C38 H00B 0.9800 . ?
C38 H00C 0.9800 . ?
B1 H01F 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
N3 Zn1 N4 118.87(8) . . ?
N3 Zn1 N6 109.42(8) . . ?
N3 Zn1 N8 138.34(8) . . ?
N4 Zn1 N6 97.18(7) . . ?
N8 Zn1 N4 89.99(7) . . ?
N8 Zn1 N6 94.55(7) . . ?
C8 O1 C9 91.2(2) . . ?
C7 O2 H009 111.7(18) . . ?
N2 N1 C5 107.31(18) . . ?
N1 N2 N3 110.55(18) . . ?
N2 N3 Zn1 124.58(14) . . ?
N2 N3 C4 108.45(18) . . ?
C4 N3 Zn1 123.68(15) . . ?
N5 N4 Zn1 113.37(13) . . ?
C16 N4 Zn1 139.13(15) . . ?
C16 N4 N5 107.31(18) . . ?
N4 N5 B1 118.67(17) . . ?
C18 N5 N4 109.45(18) . . ?
C18 N5 B1 131.76(19) . . ?
N7 N6 Zn1 110.48(13) . . ?
C26 N6 Zn1 139.63(15) . . ?
C26 N6 N7 106.54(18) . . ?
N6 N7 B1 119.61(17) . . ?
C28 N7 N6 109.79(18) . . ?
C28 N7 B1 130.57(19) . . ?
N9 N8 Zn1 109.60(13) . . ?
C36 N8 Zn1 142.38(15) . . ?
C36 N8 N9 107.50(17) . . ?
N8 N9 B1 121.75(17) . . ?
C00D N9 N8 109.06(18) . . ?
C00D N9 B1 128.78(19) . . ?
N9 C00D C37 107.8(2) . . ?
N9 C00D C38 122.6(2) . . ?
C37 C00D C38 129.5(2) . . ?
C2 C1 H016 118.8 . . ?
C6 C1 H016 118.8 . . ?
C6 C1 C2 122.4(2) . . ?
C1 C2 H018 118.9 . . ?
C3 C2 C1 122.3(2) . . ?
C3 C2 H018 118.9 . . ?
C2 C3 H013 122.1 . . ?
C2 C3 C4 115.8(2) . . ?
C4 C3 H013 122.1 . . ?
N3 C4 C3 132.4(2) . . ?
N3 C4 C5 105.7(2) . . ?
C5 C4 C3 121.9(2) . . ?
N1 C5 C4 108.03(19) . . ?
N1 C5 C6 129.9(2) . . ?
C4 C5 C6 122.0(2) . . ?
C1 C6 C5 115.6(2) . . ?
C1 C6 C7 122.5(2) . . ?
C5 C6 C7 121.8(2) . . ?
O2 C7 C6 113.5(2) . . ?
O2 C7 C8 112.1(2) . . ?
O2 C7 C9 115.3(2) . . ?
C6 C7 C8 115.1(2) . . ?
C6 C7 C9 113.5(2) . . ?
C8 C7 C9 84.2(2) . . ?
O1 C8 C7 91.6(2) . . ?
O1 C8 H01J 113.4 . . ?
O1 C8 H01K 113.4 . . ?
C7 C8 H01J 113.4 . . ?
C7 C8 H01K 113.4 . . ?
H01J C8 H01K 110.7 . . ?
O1 C9 C7 91.0(2) . . ?
O1 C9 H01H 113.5 . . ?
O1 C9 H01I 113.5 . . ?
C7 C9 H01H 113.5 . . ?
C7 C9 H01I 113.5 . . ?
H01H C9 H01I 110.8 . . ?
C11 C10 H00R 119.9 . . ?
C11 C10 C15 120.3(2) . . ?
C15 C10 H00R 119.9 . . ?
C10 C11 H014 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H014 119.8 . . ?
C11 C12 H01D 120.1 . . ?
C11 C12 C13 119.7(2) . . ?
C13 C12 H01D 120.1 . . ?
C12 C13 H017 119.9 . . ?
C12 C13 C14 120.1(2) . . ?
C14 C13 H017 119.9 . . ?
C13 C14 H012 119.7 . . ?
C13 C14 C15 120.6(3) . . ?
C15 C14 H012 119.7 . . ?
C10 C15 C16 121.2(2) . . ?
C14 C15 C10 118.7(2) . . ?
C14 C15 C16 120.0(2) . . ?
N4 C16 C15 120.3(2) . . ?
N4 C16 C17 108.98(19) . . ?
C17 C16 C15 130.8(2) . . ?
C16 C17 H00U 126.8 . . ?
C18 C17 C16 106.4(2) . . ?
C18 C17 H00U 126.8 . . ?
N5 C18 C17 107.81(19) . . ?
N5 C18 C19 122.9(2) . . ?
C17 C18 C19 129.3(2) . . ?
C18 C19 H00D 109.5 . . ?
C18 C19 H00F 109.5 . . ?
C18 C19 H00H 109.5 . . ?
H00D C19 H00F 109.5 . . ?
H00D C19 H00H 109.5 . . ?
H00F C19 H00H 109.5 . . ?
C21 C20 H00G 119.7 . . ?
C21 C20 C25 120.6(2) . . ?
C25 C20 H00G 119.7 . . ?
C20 C21 H00V 119.8 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H00V 119.8 . . ?
C21 C22 H01E 120.3 . . ?
C21 C22 C23 119.3(3) . . ?
C23 C22 H01E 120.3 . . ?
C22 C23 H01L 119.5 . . ?
C22 C23 C24 121.0(3) . . ?
C24 C23 H01L 119.5 . . ?
C23 C24 H01G 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H01G 119.9 . . ?
C20 C25 C26 121.4(2) . . ?
C24 C25 C20 118.5(2) . . ?
C24 C25 C26 120.1(2) . . ?
N6 C26 C25 122.4(2) . . ?
N6 C26 C27 109.4(2) . . ?
C27 C26 C25 128.1(2) . . ?
C26 C27 H00Z 126.8 . . ?
C28 C27 C26 106.5(2) . . ?
C28 C27 H00Z 126.8 . . ?
N7 C28 C27 107.8(2) . . ?
N7 C28 C29 122.3(2) . . ?
C27 C28 C29 129.9(2) . . ?
C28 C29 H01A 109.5 . . ?
C28 C29 H01B 109.5 . . ?
C28 C29 H01C 109.5 . . ?
H01A C29 H01B 109.5 . . ?
H01A C29 H01C 109.5 . . ?
H01B C29 H01C 109.5 . . ?
C31 C30 H00K 119.4 . . ?
C31 C30 C35 121.3(2) . . ?
C35 C30 H00K 119.4 . . ?
C30 C31 H00E 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H00E 119.9 . . ?
C31 C32 H00M 120.4 . . ?
C33 C32 C31 119.2(2) . . ?
C33 C32 H00M 120.4 . . ?
C32 C33 H010 119.7 . . ?
C32 C33 C34 120.6(2) . . ?
C34 C33 H010 119.7 . . ?
C33 C34 H00L 119.5 . . ?
C33 C34 C35 121.0(2) . . ?
C35 C34 H00L 119.5 . . ?
C30 C35 C34 117.8(2) . . ?
C30 C35 C36 122.2(2) . . ?
C34 C35 C36 119.9(2) . . ?
N8 C36 C35 122.92(19) . . ?
N8 C36 C37 108.7(2) . . ?
C37 C36 C35 128.2(2) . . ?
C00D C37 C36 106.9(2) . . ?
C00D C37 H00S 126.6 . . ?
C36 C37 H00S 126.6 . . ?
C00D C38 H00A 109.5 . . ?
C00D C38 H00B 109.5 . . ?
C00D C38 H00C 109.5 . . ?
H00A C38 H00B 109.5 . . ?
H00A C38 H00C 109.5 . . ?
H00B C38 H00C 109.5 . . ?
N5 B1 N9 109.51(18) . . ?
N5 B1 H01F 109.9 . . ?
N7 B1 N5 108.17(18) . . ?
N7 B1 N9 109.53(18) . . ?
N7 B1 H01F 109.9 . . ?
N9 B1 H01F 109.9 . . ?

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
Zn1 N3 N2 N1 -160.72(15) . . . . ?
Zn1 N3 C4 C3 -19.5(4) . . . . ?
Zn1 N3 C4 C5 160.41(16) . . . . ?
Zn1 N4 N5 C18 174.77(14) . . . . ?
Zn1 N4 N5 B1 -1.7(2) . . . . ?
Zn1 N4 C16 C15 7.5(4) . . . . ?
Zn1 N4 C16 C17 -172.78(18) . . . . ?
Zn1 N6 N7 C28 -162.60(15) . . . . ?
Zn1 N6 N7 B1 15.8(2) . . . . ?
Zn1 N6 C26 C25 -27.9(4) . . . . ?
Zn1 N6 C26 C27 155.21(19) . . . . ?
Zn1 N8 N9 C00D -172.20(14) . . . . ?
Zn1 N8 N9 B1 14.5(2) . . . . ?
Zn1 N8 C36 C35 -15.8(4) . . . . ?
Zn1 N8 C36 C37 168.73(19) . . . . ?
O2 C7 C8 O1 -125.5(2) . . . . ?
O2 C7 C9 O1 122.1(2) . . . . ?
N1 C5 C6 C1 179.3(2) . . . . ?
N1 C5 C6 C7 -4.1(4) . . . . ?
N2 N1 C5 C4 -0.8(3) . . . . ?
N2 N1 C5 C6 177.6(2) . . . . ?
N2 N3 C4 C3 -179.8(3) . . . . ?
N2 N3 C4 C5 0.1(2) . . . . ?
N3 N2 N1 C5 0.9(3) . . . . ?
N3 C4 C3 C2 -179.7(2) . . . . ?
N3 C4 C5 N1 0.4(3) . . . . ?
N3 C4 C5 C6 -178.1(2) . . . . ?
N4 N5 C18 C17 0.4(3) . . . . ?
N4 N5 C18 C19 -179.7(2) . . . . ?
N4 N5 B1 N7 62.4(2) . . . . ?
N4 N5 B1 N9 -56.9(3) . . . . ?
N4 C16 C15 C10 36.7(3) . . . . ?
N4 C16 C15 C14 -140.8(2) . . . . ?
N4 C16 C17 C18 -1.3(3) . . . . ?
N5 N4 C16 C15 -178.20(19) . . . . ?
N5 N4 C16 C17 1.5(2) . . . . ?
N5 C18 C17 C16 0.6(3) . . . . ?
N6 N7 C28 C27 -0.9(3) . . . . ?
N6 N7 C28 C29 179.0(2) . . . . ?
N6 N7 B1 N5 -72.2(2) . . . . ?
N6 N7 B1 N9 47.1(2) . . . . ?
N6 C26 C25 C20 -27.7(3) . . . . ?
N6 C26 C25 C24 154.3(3) . . . . ?
N6 C26 C27 C28 0.1(3) . . . . ?
N7 N6 C26 C25 176.2(2) . . . . ?
N7 N6 C26 C27 -0.7(2) . . . . ?
N7 C28 C27 C26 0.5(3) . . . . ?
N8 N9 C00D C37 -0.9(2) . . . . ?
N8 N9 C00D C38 179.4(2) . . . . ?
N8 N9 B1 N5 49.3(3) . . . . ?
N8 N9 B1 N7 -69.2(2) . . . . ?
N8 C36 C35 C30 7.4(3) . . . . ?
N8 C36 C35 C34 -168.4(2) . . . . ?
N8 C36 C37 C00D 0.8(3) . . . . ?
N9 N8 C36 C35 174.12(19) . . . . ?
N9 N8 C36 C37 -1.3(2) . . . . ?
N9 C00D C37 C36 0.0(3) . . . . ?
C00D N9 B1 N5 -122.5(2) . . . . ?
C00D N9 B1 N7 119.0(2) . . . . ?
C1 C6 C7 O2 -172.2(2) . . . . ?
C1 C6 C7 C8 -41.2(4) . . . . ?
C1 C6 C7 C9 53.5(4) . . . . ?
C3 C4 C5 N1 -179.6(2) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C4 N3 N2 N1 -0.6(3) . . . . ?
C4 C3 C2 C1 -1.7(4) . . . . ?
C4 C5 C6 C1 -2.5(4) . . . . ?
C4 C5 C6 C7 174.1(2) . . . . ?
C5 C4 C3 C2 0.3(4) . . . . ?
C5 C6 C1 C2 1.1(4) . . . . ?
C5 C6 C7 O2 11.4(4) . . . . ?
C5 C6 C7 C8 142.4(2) . . . . ?
C5 C6 C7 C9 -122.9(3) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C6 C7 C8 O1 102.9(3) . . . . ?
C6 C7 C9 O1 -104.5(2) . . . . ?
C7 C6 C1 C2 -175.4(3) . . . . ?
C8 O1 C9 C7 -11.0(2) . . . . ?
C8 C7 C9 O1 10.3(2) . . . . ?
C9 O1 C8 C7 11.0(2) . . . . ?
C9 C7 C8 O1 -10.4(2) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C10 C15 C14 C13 -2.0(4) . . . . ?
C14 C13 C12 C11 1.1(4) . . . . ?
C14 C15 C10 C11 2.7(4) . . . . ?
C15 C10 C11 C12 -1.5(4) . . . . ?
C15 C14 C13 C12 0.1(4) . . . . ?
C15 C16 C17 C18 178.4(2) . . . . ?
C16 N4 N5 C18 -1.2(2) . . . . ?
C16 N4 N5 B1 -177.59(19) . . . . ?
C16 C15 C10 C11 -174.8(2) . . . . ?
C16 C15 C14 C13 175.5(2) . . . . ?
C17 C16 C15 C10 -142.9(3) . . . . ?
C17 C16 C15 C14 39.6(4) . . . . ?
C18 N5 B1 N7 -113.1(3) . . . . ?
C18 N5 B1 N9 127.6(2) . . . . ?
C19 C18 C17 C16 -179.4(2) . . . . ?
C20 C21 C22 C23 -0.1(5) . . . . ?
C20 C25 C24 C23 -0.5(5) . . . . ?
C21 C20 C25 C24 -0.4(4) . . . . ?
C21 C20 C25 C26 -178.4(2) . . . . ?
C21 C22 C23 C24 -0.8(6) . . . . ?
C25 C20 C21 C22 0.8(4) . . . . ?
C25 C24 C23 C22 1.1(6) . . . . ?
C25 C26 C27 C28 -176.6(2) . . . . ?
C26 N6 N7 C28 1.0(2) . . . . ?
C26 N6 N7 B1 179.40(19) . . . . ?
C26 C25 C24 C23 177.5(3) . . . . ?
C27 C26 C25 C20 148.6(2) . . . . ?
C27 C26 C25 C24 -29.4(4) . . . . ?
C28 N7 B1 N5 105.8(3) . . . . ?
C28 N7 B1 N9 -134.9(2) . . . . ?
C29 C28 C27 C26 -179.4(2) . . . . ?
C30 C31 C32 C33 -0.5(4) . . . . ?
C30 C35 C34 C33 -0.8(3) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C32 C31 C30 C35 -0.6(4) . . . . ?
C34 C35 C30 C31 1.2(3) . . . . ?
C35 C34 C33 C32 -0.3(4) . . . . ?
C35 C36 C37 C00D -174.3(2) . . . . ?
C36 N8 N9 C00D 1.4(2) . . . . ?
C36 N8 N9 B1 -171.88(19) . . . . ?
C36 C35 C30 C31 -174.6(2) . . . . ?
C36 C35 C34 C33 175.2(2) . . . . ?
C37 C36 C35 C30 -178.1(2) . . . . ?
C37 C36 C35 C34 6.2(4) . . . . ?
C38 C00D C37 C36 179.7(2) . . . . ?
B1 N5 C18 C17 176.2(2) . . . . ?
B1 N5 C18 C19 -3.9(4) . . . . ?
B1 N7 C28 C27 -179.1(2) . . . . ?
B1 N7 C28 C29 0.8(4) . . . . ?
B1 N9 C00D C37 171.8(2) . . . . ?
B1 N9 C00D C38 -7.9(4) . . . . ?

_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_mkj332mono_a
_audit_block_doi                 10.5517/ccdc.csd.cc292q8d
_database_code_depnum_ccdc_archive 'CCDC 2117773'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-10-22
_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         'C40 H35 B N8 O Zn'
_chemical_formula_sum            'C40 H35 B N8 O Zn'
_chemical_formula_weight         719.94
_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'
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      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                   11.4421(7)
_cell_length_b                   22.4577(12)
_cell_length_c                   13.4441(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.516(2)
_cell_angle_gamma                90
_cell_volume                     3432.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7510
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1634 before and 0.0908 after correction.
The Ratio of minimum to maximum transmission is 0.4803.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_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  0.1286
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            51774
_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         26.148
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      273.15
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5399
_reflns_number_total             6846
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6846
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.038
_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)+(0.0214P)²+1.6198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0954
_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:
 C00E(H00E), C00J(H00J), C00K(H00K), C00L(H00L), C00P(H00P), C00S(H00S),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01D), C01B(H01E), C01D(H01I),
 C01E(H01J)
2.c Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00C), C014(H01A,H01B,H01C), C01C(H01F,H01G,H01H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.70391(2) 0.66421(2) 0.38278(2) 0.01399(9) Uani 1 1 d . . . . .
O1 O 0.81871(14) 0.66814(7) 0.29244(13) 0.0200(4) Uani 1 1 d . . . . .
N7 N 0.66294(16) 0.60271(8) 0.48543(15) 0.0138(4) Uani 1 1 d . . . . .
N8 N 0.54498(16) 0.59398(8) 0.49036(15) 0.0140(4) Uani 1 1 d . . . . .
N4 N 0.47498(16) 0.60062(8) 0.30455(15) 0.0150(4) Uani 1 1 d . . . . .
N6 N 0.45927(17) 0.68908(8) 0.41485(15) 0.0158(4) Uani 1 1 d . . . . .
N5 N 0.55816(17) 0.71690(8) 0.38968(15) 0.0158(4) Uani 1 1 d . . . . .
N3 N 0.58671(16) 0.60116(8) 0.27599(15) 0.0150(4) Uani 1 1 d . . . . .
N2 N 0.82224(17) 0.71600(8) 0.48780(15) 0.0147(4) Uani 1 1 d . . . . .
N1 N 0.99334(18) 0.77349(9) 0.53610(16) 0.0190(5) Uani 1 1 d . . . . .
C17 C 0.5758(2) 0.58059(10) 0.18196(19) 0.0166(5) Uani 1 1 d . . . . .
C27 C 0.5402(2) 0.77556(10) 0.39981(18) 0.0168(5) Uani 1 1 d . . . . .
C36 C 0.8490(2) 0.57412(10) 0.58159(19) 0.0159(5) Uani 1 1 d . . . . .
C38 C 0.6391(2) 0.55067(10) 0.62326(18) 0.0158(5) Uani 1 1 d . . . . .
H00E H 0.655788 0.530112 0.683227 0.019 Uiso 1 1 calc R U . . .
C37 C 0.7196(2) 0.57582(10) 0.56500(18) 0.0142(5) Uani 1 1 d . . . . .
C40 C 0.4119(2) 0.54589(11) 0.60212(19) 0.0187(5) Uani 1 1 d . . . . .
H00A H 0.369605 0.581282 0.615997 0.028 Uiso 1 1 calc R U . . .
H00B H 0.421406 0.521101 0.660656 0.028 Uiso 1 1 calc R U . . .
H00C H 0.368828 0.524570 0.547935 0.028 Uiso 1 1 calc R U . . .
C26 C 0.6315(2) 0.81918(10) 0.38094(19) 0.0172(5) Uani 1 1 d . . . . .
C1 C 0.9028(2) 0.70675(10) 0.28623(19) 0.0174(5) Uani 1 1 d . . . . .
C28 C 0.4298(2) 0.78542(11) 0.43114(19) 0.0204(5) Uani 1 1 d . . . . .
H00J H 0.395970 0.822020 0.442943 0.024 Uiso 1 1 calc R U . . .
C21 C 0.6994(2) 0.81116(11) 0.30209(19) 0.0197(5) Uani 1 1 d . . . . .
H00K H 0.685277 0.778761 0.259312 0.024 Uiso 1 1 calc R U . . .
C4 C 1.0795(2) 0.78974(12) 0.2512(2) 0.0243(6) Uani 1 1 d . . . . .
H00L H 1.136541 0.817591 0.239458 0.029 Uiso 1 1 calc R U . . .
C16 C 0.6762(2) 0.57313(10) 0.1224(2) 0.0188(5) Uani 1 1 d . . . . .
C29 C 0.3811(2) 0.72997(11) 0.44108(19) 0.0192(5) Uani 1 1 d . . . . .
C7 C 0.9216(2) 0.74373(10) 0.46712(18) 0.0147(5) Uani 1 1 d . . . . .
C22 C 0.7874(2) 0.85123(11) 0.2874(2) 0.0220(6) Uani 1 1 d . . . . .
H00P H 0.833668 0.845161 0.235671 0.026 Uiso 1 1 calc R U . . .
C39 C 0.5301(2) 0.56256(10) 0.57377(18) 0.0154(5) Uani 1 1 d . . . . .
C19 C 0.3968(2) 0.58130(10) 0.22879(19) 0.0184(5) Uani 1 1 d . . . . .
C5 C 1.0429(2) 0.78415(11) 0.34426(19) 0.0189(5) Uani 1 1 d . . . . .
H00S H 1.077036 0.808313 0.395771 0.023 Uiso 1 1 calc R U . . .
C6 C 0.9555(2) 0.74317(10) 0.36498(19) 0.0161(5) Uani 1 1 d . . . . .
C18 C 0.4581(2) 0.56746(11) 0.1495(2) 0.0207(5) Uani 1 1 d . . . . .
H00U H 0.427645 0.552523 0.087409 0.025 Uiso 1 1 calc R U . . .
C25 C 0.6525(2) 0.86836(10) 0.44263(19) 0.0207(6) Uani 1 1 d . . . . .
H00V H 0.607579 0.874130 0.495322 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6557(2) 0.57828(11) 0.0185(2) 0.0233(6) Uani 1 1 d . . . . .
H00W H 0.580619 0.587237 -0.011709 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7960(2) 0.71962(10) 0.58205(18) 0.0180(5) Uani 1 1 d . . . . .
H00X H 0.728507 0.700520 0.598053 0.022 Uiso 1 1 calc R U . . .
C31 C 0.9167(2) 0.57761(10) 0.5020(2) 0.0208(5) Uani 1 1 d . . . . .
H00Y H 0.879851 0.581400 0.436962 0.025 Uiso 1 1 calc R U . . .
C8 C 0.9635(2) 0.77635(11) 0.6286(2) 0.0234(6) Uani 1 1 d . . . . .
H00Z H 1.012160 0.797022 0.676900 0.028 Uiso 1 1 calc R U . . .
C23 C 0.8071(2) 0.90018(11) 0.3490(2) 0.0241(6) Uani 1 1 d . . . . .
H010 H 0.865843 0.927270 0.338295 0.029 Uiso 1 1 calc R U . . .
C11 C 0.7892(2) 0.55985(10) 0.1662(2) 0.0210(6) Uani 1 1 d . . . . .
H011 H 0.804255 0.556085 0.235390 0.025 Uiso 1 1 calc R U . . .
C35 C 0.9060(2) 0.56787(11) 0.6779(2) 0.0227(6) Uani 1 1 d . . . . .
H012 H 0.861982 0.565068 0.731781 0.027 Uiso 1 1 calc R U . . .
C9 C 0.8630(2) 0.74983(11) 0.6560(2) 0.0216(6) Uani 1 1 d . . . . .
H013 H 0.842202 0.752407 0.720799 0.026 Uiso 1 1 calc R U . . .
C30 C 0.2674(2) 0.71283(12) 0.4773(2) 0.0267(6) Uani 1 1 d . . . . .
H01A H 0.219168 0.692544 0.424829 0.040 Uiso 1 1 calc R U . . .
H01B H 0.227539 0.747957 0.496199 0.040 Uiso 1 1 calc R U . . .
H01C H 0.282365 0.686962 0.534154 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7393(2) 0.90896(11) 0.4268(2) 0.0258(6) Uani 1 1 d . . . . .
H015 H 0.752066 0.942050 0.468161 0.031 Uiso 1 1 calc R U . . .
C2 C 0.9443(2) 0.71270(12) 0.1922(2) 0.0248(6) Uani 1 1 d . . . . .
H016 H 0.912632 0.688417 0.139927 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8588(3) 0.55719(11) 0.0039(2) 0.0297(7) Uani 1 1 d . . . . .
H017 H 0.919853 0.551867 -0.035307 0.036 Uiso 1 1 calc R U . . .
C32 C 1.0379(2) 0.57551(12) 0.5185(2) 0.0290(7) Uani 1 1 d . . . . .
H018 H 1.082461 0.578233 0.464997 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7472(3) 0.57006(11) -0.0401(2) 0.0294(7) Uani 1 1 d . . . . .
H019 H 0.732755 0.573281 -0.109373 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8794(2) 0.55224(11) 0.1066(2) 0.0274(6) Uani 1 1 d . . . . .
H01D H 0.954942 0.543674 0.136390 0.033 Uiso 1 1 calc R U . . .
C3 C 1.0298(2) 0.75293(12) 0.1746(2) 0.0295(7) Uani 1 1 d . . . . .
H01E H 1.054549 0.755615 0.111241 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2663(2) 0.58081(12) 0.2330(2) 0.0248(6) Uani 1 1 d . . . . .
H01F H 0.249445 0.562250 0.294145 0.037 Uiso 1 1 calc R U . . .
H01G H 0.228683 0.558905 0.176998 0.037 Uiso 1 1 calc R U . . .
H01H H 0.237334 0.620960 0.230732 0.037 Uiso 1 1 calc R U . . .
C34 C 1.0271(2) 0.56578(12) 0.6946(2) 0.0295(6) Uani 1 1 d . . . . .
H01I H 1.064450 0.561959 0.759396 0.035 Uiso 1 1 calc R U . . .
C33 C 1.0925(2) 0.56938(12) 0.6146(2) 0.0327(7) Uani 1 1 d . . . . .
H01J H 1.174184 0.567644 0.625726 0.039 Uiso 1 1 calc R U . . .
B1 B 0.4518(2) 0.62063(11) 0.4103(2) 0.0146(6) Uani 1 1 d . . . . .
H1 H 0.373115 0.607732 0.423344 0.018 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 O1 1.8896(16) . ?
Zn1 N7 2.0443(19) . ?
Zn1 N5 2.0554(19) . ?
Zn1 N3 2.330(2) . ?
Zn1 N2 2.178(2) . ?
O1 C1 1.305(3) . ?
N7 N8 1.373(3) . ?
N7 C37 1.331(3) . ?
N8 C39 1.352(3) . ?
N8 B1 1.547(3) . ?
N4 N3 1.376(3) . ?
N4 C19 1.349(3) . ?
N4 B1 1.543(3) . ?
N6 N5 1.368(3) . ?
N6 C29 1.356(3) . ?
N6 B1 1.540(3) . ?
N5 C27 1.343(3) . ?
N3 C17 1.338(3) . ?
N2 C7 1.352(3) . ?
N2 C10 1.337(3) . ?
N1 C7 1.344(3) . ?
N1 C8 1.329(3) . ?
C17 C16 1.483(3) . ?
C17 C18 1.399(3) . ?
C27 C26 1.475(3) . ?
C27 C28 1.394(3) . ?
C36 C37 1.472(3) . ?
C36 C31 1.393(3) . ?
C36 C35 1.390(4) . ?
C38 H00E 0.9300 . ?
C38 C37 1.395(3) . ?
C38 C39 1.371(3) . ?
C40 H00A 0.9600 . ?
C40 H00B 0.9600 . ?
C40 H00C 0.9600 . ?
C40 C39 1.493(3) . ?
C26 C21 1.395(3) . ?
C26 C25 1.386(3) . ?
C1 C6 1.417(3) . ?
C1 C2 1.406(3) . ?
C28 H00J 0.9300 . ?
C28 C29 1.377(3) . ?
C21 H00K 0.9300 . ?
C21 C22 1.382(3) . ?
C4 H00L 0.9300 . ?
C4 C5 1.369(4) . ?
C4 C3 1.391(4) . ?
C16 C15 1.394(4) . ?
C16 C11 1.391(4) . ?
C29 C30 1.490(3) . ?
C7 C6 1.469(3) . ?
C22 H00P 0.9300 . ?
C22 C23 1.379(4) . ?
C19 C18 1.376(3) . ?
C19 C20 1.500(3) . ?
C5 H00S 0.9300 . ?
C5 C6 1.410(3) . ?
C18 H00U 0.9300 . ?
C25 H00V 0.9300 . ?
C25 C24 1.382(4) . ?
C15 H00W 0.9300 . ?
C15 C14 1.392(4) . ?
C10 H00X 0.9300 . ?
C10 C9 1.365(4) . ?
C31 H00Y 0.9300 . ?
C31 C32 1.380(4) . ?
C8 H00Z 0.9300 . ?
C8 C9 1.382(4) . ?
C23 H010 0.9300 . ?
C23 C24 1.385(4) . ?
C11 H011 0.9300 . ?
C11 C12 1.387(4) . ?
C35 H012 0.9300 . ?
C35 C34 1.379(4) . ?
C9 H013 0.9300 . ?
C30 H01A 0.9600 . ?
C30 H01B 0.9600 . ?
C30 H01C 0.9600 . ?
C24 H015 0.9300 . ?
C2 H016 0.9300 . ?
C2 C3 1.371(4) . ?
C13 H017 0.9300 . ?
C13 C14 1.376(4) . ?
C13 C12 1.379(4) . ?
C32 H018 0.9300 . ?
C32 C33 1.377(4) . ?
C14 H019 0.9300 . ?
C12 H01D 0.9300 . ?
C3 H01E 0.9300 . ?
C20 H01F 0.9600 . ?
C20 H01G 0.9600 . ?
C20 H01H 0.9600 . ?
C34 H01I 0.9300 . ?
C34 C33 1.381(4) . ?
C33 H01J 0.9300 . ?
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
O1 Zn1 N7 134.01(7) . . ?
O1 Zn1 N5 128.97(8) . . ?
O1 Zn1 N3 91.48(7) . . ?
O1 Zn1 N2 88.02(7) . . ?
N7 Zn1 N5 96.26(7) . . ?
N7 Zn1 N3 81.10(7) . . ?
N7 Zn1 N2 95.53(8) . . ?
N5 Zn1 N3 87.97(7) . . ?
N5 Zn1 N2 96.39(7) . . ?
N2 Zn1 N3 174.79(7) . . ?
C1 O1 Zn1 130.05(15) . . ?
N8 N7 Zn1 115.54(14) . . ?
C37 N7 Zn1 136.12(16) . . ?
C37 N7 N8 106.76(18) . . ?
N7 N8 B1 121.00(18) . . ?
C39 N8 N7 109.38(19) . . ?
C39 N8 B1 129.56(19) . . ?
N3 N4 B1 121.13(19) . . ?
C19 N4 N3 110.5(2) . . ?
C19 N4 B1 128.4(2) . . ?
N5 N6 B1 119.33(18) . . ?
C29 N6 N5 110.07(19) . . ?
C29 N6 B1 130.6(2) . . ?
N6 N5 Zn1 116.51(14) . . ?
C27 N5 Zn1 134.71(16) . . ?
C27 N5 N6 106.42(19) . . ?
N4 N3 Zn1 108.75(14) . . ?
C17 N3 Zn1 141.02(15) . . ?
C17 N3 N4 105.69(19) . . ?
C7 N2 Zn1 125.99(16) . . ?
C10 N2 Zn1 117.18(16) . . ?
C10 N2 C7 116.8(2) . . ?
C8 N1 C7 117.9(2) . . ?
N3 C17 C16 123.7(2) . . ?
N3 C17 C18 110.5(2) . . ?
C18 C17 C16 125.8(2) . . ?
N5 C27 C26 121.0(2) . . ?
N5 C27 C28 109.9(2) . . ?
C28 C27 C26 129.1(2) . . ?
C31 C36 C37 121.3(2) . . ?
C35 C36 C37 120.1(2) . . ?
C35 C36 C31 118.6(2) . . ?
C37 C38 H00E 127.1 . . ?
C39 C38 H00E 127.1 . . ?
C39 C38 C37 105.7(2) . . ?
N7 C37 C36 121.6(2) . . ?
N7 C37 C38 110.0(2) . . ?
C38 C37 C36 128.4(2) . . ?
H00A C40 H00B 109.5 . . ?
H00A C40 H00C 109.5 . . ?
H00B C40 H00C 109.5 . . ?
C39 C40 H00A 109.5 . . ?
C39 C40 H00B 109.5 . . ?
C39 C40 H00C 109.5 . . ?
C21 C26 C27 120.7(2) . . ?
C25 C26 C27 120.3(2) . . ?
C25 C26 C21 119.0(2) . . ?
O1 C1 C6 126.2(2) . . ?
O1 C1 C2 116.6(2) . . ?
C2 C1 C6 117.3(2) . . ?
C27 C28 H00J 127.0 . . ?
C29 C28 C27 106.0(2) . . ?
C29 C28 H00J 127.0 . . ?
C26 C21 H00K 119.9 . . ?
C22 C21 C26 120.2(2) . . ?
C22 C21 H00K 119.9 . . ?
C5 C4 H00L 120.7 . . ?
C5 C4 C3 118.7(2) . . ?
C3 C4 H00L 120.7 . . ?
C15 C16 C17 118.6(2) . . ?
C11 C16 C17 122.3(2) . . ?
C11 C16 C15 119.0(2) . . ?
N6 C29 C28 107.5(2) . . ?
N6 C29 C30 122.4(2) . . ?
C28 C29 C30 130.0(2) . . ?
N2 C7 C6 120.4(2) . . ?
N1 C7 N2 123.3(2) . . ?
N1 C7 C6 116.3(2) . . ?
C21 C22 H00P 119.8 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H00P 119.8 . . ?
N8 C39 C38 108.1(2) . . ?
N8 C39 C40 123.1(2) . . ?
C38 C39 C40 128.8(2) . . ?
N4 C19 C18 107.7(2) . . ?
N4 C19 C20 123.5(2) . . ?
C18 C19 C20 128.7(2) . . ?
C4 C5 H00S 118.7 . . ?
C4 C5 C6 122.5(2) . . ?
C6 C5 H00S 118.7 . . ?
C1 C6 C7 124.6(2) . . ?
C5 C6 C1 118.7(2) . . ?
C5 C6 C7 116.6(2) . . ?
C17 C18 H00U 127.2 . . ?
C19 C18 C17 105.6(2) . . ?
C19 C18 H00U 127.2 . . ?
C26 C25 H00V 119.6 . . ?
C24 C25 C26 120.8(2) . . ?
C24 C25 H00V 119.6 . . ?
C16 C15 H00W 119.9 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H00W 119.9 . . ?
N2 C10 H00X 118.2 . . ?
N2 C10 C9 123.6(2) . . ?
C9 C10 H00X 118.2 . . ?
C36 C31 H00Y 119.7 . . ?
C32 C31 C36 120.7(3) . . ?
C32 C31 H00Y 119.7 . . ?
N1 C8 H00Z 118.7 . . ?
N1 C8 C9 122.6(2) . . ?
C9 C8 H00Z 118.7 . . ?
C22 C23 H010 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C24 C23 H010 120.0 . . ?
C16 C11 H011 120.1 . . ?
C12 C11 C16 119.9(3) . . ?
C12 C11 H011 120.1 . . ?
C36 C35 H012 119.6 . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 H012 119.6 . . ?
C10 C9 C8 115.8(2) . . ?
C10 C9 H013 122.1 . . ?
C8 C9 H013 122.1 . . ?
C29 C30 H01A 109.5 . . ?
C29 C30 H01B 109.5 . . ?
C29 C30 H01C 109.5 . . ?
H01A C30 H01B 109.5 . . ?
H01A C30 H01C 109.5 . . ?
H01B C30 H01C 109.5 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H015 120.1 . . ?
C23 C24 H015 120.1 . . ?
C1 C2 H016 118.7 . . ?
C3 C2 C1 122.5(2) . . ?
C3 C2 H016 118.7 . . ?
C14 C13 H017 120.2 . . ?
C14 C13 C12 119.6(2) . . ?
C12 C13 H017 120.2 . . ?
C31 C32 H018 120.1 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H018 120.1 . . ?
C15 C14 H019 119.8 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H019 119.8 . . ?
C11 C12 H01D 119.5 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H01D 119.5 . . ?
C4 C3 H01E 119.9 . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H01E 119.9 . . ?
C19 C20 H01F 109.5 . . ?
C19 C20 H01G 109.5 . . ?
C19 C20 H01H 109.5 . . ?
H01F C20 H01G 109.5 . . ?
H01F C20 H01H 109.5 . . ?
H01G C20 H01H 109.5 . . ?
C35 C34 H01I 120.2 . . ?
C35 C34 C33 119.7(3) . . ?
C33 C34 H01I 120.2 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H01J 119.7 . . ?
C34 C33 H01J 119.7 . . ?
N8 B1 H1 109.6 . . ?
N4 B1 N8 110.56(19) . . ?
N4 B1 H1 109.6 . . ?
N6 B1 N8 109.1(2) . . ?
N6 B1 N4 108.21(19) . . ?
N6 B1 H1 109.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C6 23.9(4) . . . . ?
Zn1 O1 C1 C2 -155.85(19) . . . . ?
Zn1 N7 N8 C39 -167.10(14) . . . . ?
Zn1 N7 N8 B1 10.6(2) . . . . ?
Zn1 N7 C37 C36 -18.2(3) . . . . ?
Zn1 N7 C37 C38 162.98(17) . . . . ?
Zn1 N5 C27 C26 17.2(4) . . . . ?
Zn1 N5 C27 C28 -161.37(19) . . . . ?
Zn1 N3 C17 C16 29.3(4) . . . . ?
Zn1 N3 C17 C18 -150.75(19) . . . . ?
Zn1 N2 C7 N1 -177.73(16) . . . . ?
Zn1 N2 C7 C6 3.1(3) . . . . ?
Zn1 N2 C10 C9 179.12(19) . . . . ?
O1 C1 C6 C7 -1.0(4) . . . . ?
O1 C1 C6 C5 -177.8(2) . . . . ?
O1 C1 C2 C3 177.9(3) . . . . ?
N7 Zn1 O1 C1 -119.6(2) . . . . ?
N7 N8 C39 C38 -0.1(2) . . . . ?
N7 N8 C39 C40 179.4(2) . . . . ?
N7 N8 B1 N4 55.3(3) . . . . ?
N7 N8 B1 N6 -63.6(3) . . . . ?
N8 N7 C37 C36 177.46(19) . . . . ?
N8 N7 C37 C38 -1.4(2) . . . . ?
N4 N3 C17 C16 -179.3(2) . . . . ?
N4 N3 C17 C18 0.6(2) . . . . ?
N4 C19 C18 C17 -1.0(3) . . . . ?
N6 N5 C27 C26 178.4(2) . . . . ?
N6 N5 C27 C28 -0.2(3) . . . . ?
N5 Zn1 O1 C1 72.8(2) . . . . ?
N5 N6 C29 C28 0.9(3) . . . . ?
N5 N6 C29 C30 -176.8(2) . . . . ?
N5 N6 B1 N8 65.9(3) . . . . ?
N5 N6 B1 N4 -54.4(3) . . . . ?
N5 C27 C26 C21 39.1(4) . . . . ?
N5 C27 C26 C25 -139.8(2) . . . . ?
N5 C27 C28 C29 0.7(3) . . . . ?
N3 Zn1 O1 C1 161.3(2) . . . . ?
N3 N4 C19 C18 1.4(3) . . . . ?
N3 N4 C19 C20 -174.3(2) . . . . ?
N3 N4 B1 N8 -44.3(3) . . . . ?
N3 N4 B1 N6 75.1(2) . . . . ?
N3 C17 C16 C15 -151.0(2) . . . . ?
N3 C17 C16 C11 30.5(3) . . . . ?
N3 C17 C18 C19 0.2(3) . . . . ?
N2 Zn1 O1 C1 -23.9(2) . . . . ?
N2 C7 C6 C1 -11.5(4) . . . . ?
N2 C7 C6 C5 165.4(2) . . . . ?
N2 C10 C9 C8 -1.3(4) . . . . ?
N1 C7 C6 C1 169.3(2) . . . . ?
N1 C7 C6 C5 -13.8(3) . . . . ?
N1 C8 C9 C10 0.7(4) . . . . ?
C17 C16 C15 C14 -178.4(2) . . . . ?
C17 C16 C11 C12 178.8(2) . . . . ?
C27 C26 C21 C22 -177.7(2) . . . . ?
C27 C26 C25 C24 178.8(2) . . . . ?
C27 C28 C29 N6 -1.0(3) . . . . ?
C27 C28 C29 C30 176.5(3) . . . . ?
C36 C31 C32 C33 0.6(4) . . . . ?
C36 C35 C34 C33 -0.6(4) . . . . ?
C37 N7 N8 C39 0.9(2) . . . . ?
C37 N7 N8 B1 178.59(19) . . . . ?
C37 C36 C31 C32 -179.5(2) . . . . ?
C37 C36 C35 C34 179.5(2) . . . . ?
C37 C38 C39 N8 -0.7(3) . . . . ?
C37 C38 C39 C40 179.8(2) . . . . ?
C26 C27 C28 C29 -177.7(3) . . . . ?
C26 C21 C22 C23 -1.6(4) . . . . ?
C26 C25 C24 C23 -0.7(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C28 C27 C26 C21 -142.5(3) . . . . ?
C28 C27 C26 C25 38.5(4) . . . . ?
C21 C26 C25 C24 -0.1(4) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 C7 -177.6(2) . . . . ?
C16 C17 C18 C19 -179.9(2) . . . . ?
C16 C15 C14 C13 -0.4(4) . . . . ?
C16 C11 C12 C13 -0.5(4) . . . . ?
C29 N6 N5 Zn1 164.70(16) . . . . ?
C29 N6 N5 C27 -0.5(3) . . . . ?
C29 N6 B1 N8 -113.9(3) . . . . ?
C29 N6 B1 N4 125.7(3) . . . . ?
C7 N2 C10 C9 0.7(3) . . . . ?
C7 N1 C8 C9 0.4(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C39 N8 B1 N4 -127.5(2) . . . . ?
C39 N8 B1 N6 113.5(2) . . . . ?
C39 C38 C37 N7 1.3(3) . . . . ?
C39 C38 C37 C36 -177.4(2) . . . . ?
C19 N4 N3 Zn1 160.17(15) . . . . ?
C19 N4 N3 C17 -1.3(2) . . . . ?
C19 N4 B1 N8 136.1(2) . . . . ?
C19 N4 B1 N6 -104.5(3) . . . . ?
C5 C4 C3 C2 1.1(4) . . . . ?
C6 C1 C2 C3 -1.8(4) . . . . ?
C18 C17 C16 C15 29.1(3) . . . . ?
C18 C17 C16 C11 -149.3(2) . . . . ?
C25 C26 C21 C22 1.2(4) . . . . ?
C15 C16 C11 C12 0.3(3) . . . . ?
C10 N2 C7 N1 0.6(3) . . . . ?
C10 N2 C7 C6 -178.6(2) . . . . ?
C31 C36 C37 N7 -26.4(3) . . . . ?
C31 C36 C37 C38 152.2(2) . . . . ?
C31 C36 C35 C34 0.7(4) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C8 N1 C7 N2 -1.1(3) . . . . ?
C8 N1 C7 C6 178.1(2) . . . . ?
C11 C16 C15 C14 0.2(4) . . . . ?
C35 C36 C37 N7 154.7(2) . . . . ?
C35 C36 C37 C38 -26.7(4) . . . . ?
C35 C36 C31 C32 -0.6(4) . . . . ?
C35 C34 C33 C32 0.5(4) . . . . ?
C2 C1 C6 C7 178.7(2) . . . . ?
C2 C1 C6 C5 1.9(3) . . . . ?
C14 C13 C12 C11 0.2(4) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C20 C19 C18 C17 174.4(2) . . . . ?
B1 N8 C39 C38 -177.5(2) . . . . ?
B1 N8 C39 C40 2.0(4) . . . . ?
B1 N4 N3 Zn1 -19.5(2) . . . . ?
B1 N4 N3 C17 179.06(19) . . . . ?
B1 N4 C19 C18 -178.9(2) . . . . ?
B1 N4 C19 C20 5.3(4) . . . . ?
B1 N6 N5 Zn1 -15.2(3) . . . . ?
B1 N6 N5 C27 179.7(2) . . . . ?
B1 N6 C29 C28 -179.2(2) . . . . ?
B1 N6 C29 C30 3.1(4) . . . . ?

_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_tps6_ortho_sq
_audit_block_doi                 10.5517/ccdc.csd.cc292qch
_database_code_depnum_ccdc_archive 'CCDC 2117776'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-06-14
_audit_creation_method           
;
Olex2 1.3
(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         'C43 H36 B N7 O S Zn'
_chemical_formula_sum            'C43 H36 B N7 O S Zn'
_chemical_formula_weight         775.03
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.4658(6)
_cell_length_b                   22.9868(10)
_cell_length_c                   23.1548(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8764.0(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8525
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.7368
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1392 before and 0.0867 after correction.
The Ratio of minimum to maximum transmission is 0.9097.
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    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_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  0.1453
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            208770
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.424
_diffrn_reflns_theta_min         2.326
_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 0.998
_diffrn_measured_fraction_theta_max 0.996
_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                6065
_reflns_number_total             8053
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8053
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.060
_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)+(0.0421P)²+8.6550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.1076
_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:
 C00G(H00G), C00H(H00H), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01B(H01G), C01C(H01H), C01D(H01I), C01E(H01J),
 C01G(H01N), C01I(H01O)
2.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C01A(H01D,H01E,H01F), C01F(H01K,H01L,H01M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47413(2) 0.68426(2) 0.51387(2) 0.02303(9) Uani 1 1 d . . . . .
S1 S 0.20425(4) 0.74201(3) 0.52798(3) 0.03177(16) Uani 1 1 d . . . . .
O1 O 0.47927(10) 0.72751(8) 0.58382(8) 0.0293(4) Uani 1 1 d . . . . .
N1 N 0.35147(12) 0.71487(9) 0.50076(9) 0.0248(5) Uani 1 1 d . . . . .
N2 N 0.60153(12) 0.64100(9) 0.52686(8) 0.0235(4) Uani 1 1 d . . . . .
N3 N 0.62601(12) 0.61810(9) 0.47462(9) 0.0241(5) Uani 1 1 d . . . . .
N4 N 0.51808(12) 0.71597(9) 0.43719(9) 0.0241(4) Uani 1 1 d . . . . .
N5 N 0.54478(12) 0.67286(9) 0.40088(9) 0.0250(5) Uani 1 1 d . . . . .
N6 N 0.44288(12) 0.60287(9) 0.48922(9) 0.0241(4) Uani 1 1 d . . . . .
N7 N 0.48864(12) 0.58015(9) 0.44543(9) 0.0255(5) Uani 1 1 d . . . . .
C1 C 0.28262(16) 0.77711(12) 0.64039(12) 0.0325(6) Uani 1 1 d . . . . .
H00Z H 0.228186 0.780090 0.630080 0.039 Uiso 1 1 calc R U . . .
C2 C 0.30565(17) 0.79483(13) 0.69438(12) 0.0369(7) Uani 1 1 d . . . . .
H018 H 0.267417 0.809347 0.720195 0.044 Uiso 1 1 calc R U . . .
C3 C 0.38711(17) 0.79086(13) 0.71016(12) 0.0360(6) Uani 1 1 d . . . . .
H00Y H 0.403621 0.803028 0.746623 0.043 Uiso 1 1 calc R U . . .
C4 C 0.44307(16) 0.76896(12) 0.67186(11) 0.0308(6) Uani 1 1 d . . . . .
H00W H 0.497275 0.767066 0.682994 0.037 Uiso 1 1 calc R U . . .
C5 C 0.42128(15) 0.74923(11) 0.61628(11) 0.0260(5) Uani 1 1 d . . . . .
C6 C 0.33810(15) 0.75448(11) 0.59970(11) 0.0262(5) Uani 1 1 d . . . . .
C7 C 0.30784(15) 0.73643(11) 0.54339(11) 0.0249(5) Uani 1 1 d . . . . .
C8 C 0.30348(15) 0.70113(11) 0.45290(11) 0.0263(6) Uani 1 1 d . . . . .
C9 C 0.33045(16) 0.67619(12) 0.40126(11) 0.0305(6) Uani 1 1 d . . . . .
H00Q H 0.385144 0.667662 0.395905 0.037 Uiso 1 1 calc R U . . .
C10 C 0.27458(17) 0.66443(14) 0.35836(12) 0.0383(7) Uani 1 1 d . . . . .
H017 H 0.291751 0.647387 0.324037 0.046 Uiso 1 1 calc R U . . .
C11 C 0.19269(17) 0.67784(15) 0.36595(13) 0.0427(8) Uani 1 1 d . . . . .
H01J H 0.156070 0.669639 0.336474 0.051 Uiso 1 1 calc R U . . .
C12 C 0.16489(16) 0.70298(14) 0.41623(12) 0.0396(7) Uani 1 1 d . . . . .
H012 H 0.110422 0.712678 0.420717 0.048 Uiso 1 1 calc R U . . .
C13 C 0.22082(15) 0.71342(12) 0.46009(11) 0.0307(6) Uani 1 1 d . . . . .
C14 C 0.59706(16) 0.65302(12) 0.65587(11) 0.0298(6) Uani 1 1 d . . . . .
H00G H 0.548077 0.642025 0.639112 0.036 Uiso 1 1 calc R U . . .
C15 C 0.60015(18) 0.66677(13) 0.71416(12) 0.0360(6) Uani 1 1 d . . . . .
H010 H 0.553111 0.664689 0.736300 0.043 Uiso 1 1 calc R U . . .
C16 C 0.67227(19) 0.68351(14) 0.73970(13) 0.0426(7) Uani 1 1 d . . . . .
H01G H 0.673801 0.692990 0.778735 0.051 Uiso 1 1 calc R U . . .
C17 C 0.74192(19) 0.68603(15) 0.70682(13) 0.0464(8) Uani 1 1 d . . . . .
H01N H 0.790654 0.697274 0.723777 0.056 Uiso 1 1 calc R U . . .
C18 C 0.73987(17) 0.67192(14) 0.64868(12) 0.0392(7) Uani 1 1 d . . . . .
H013 H 0.787372 0.673318 0.626996 0.047 Uiso 1 1 calc R U . . .
C19 C 0.66724(15) 0.65567(11) 0.62245(11) 0.0272(6) Uani 1 1 d . . . . .
C20 C 0.66794(14) 0.63899(11) 0.56104(11) 0.0252(5) Uani 1 1 d . . . . .
C21 C 0.73379(15) 0.61644(12) 0.53045(11) 0.0287(6) Uani 1 1 d . . . . .
H00H H 0.786354 0.611152 0.544184 0.034 Uiso 1 1 calc R U . . .
C22 C 0.70585(14) 0.60362(11) 0.47626(11) 0.0245(5) Uani 1 1 d . . . . .
C23 C 0.74981(16) 0.57786(12) 0.42573(11) 0.0322(6) Uani 1 1 d . . . . .
H01A H 0.749897 0.605166 0.394360 0.048 Uiso 1 1 calc R U . . .
H01B H 0.722972 0.542770 0.413859 0.048 Uiso 1 1 calc R U . . .
H01C H 0.804748 0.569142 0.436591 0.048 Uiso 1 1 calc R U . . .
C24 C 0.48577(17) 0.83273(13) 0.48727(13) 0.0355(6) Uani 1 1 d . . . . .
H00X H 0.500330 0.803292 0.512804 0.043 Uiso 1 1 calc R U . . .
C25 C 0.46620(17) 0.88745(13) 0.50879(15) 0.0416(7) Uani 1 1 d . . . . .
H01H H 0.466993 0.894151 0.548399 0.050 Uiso 1 1 calc R U . . .
C26 C 0.44545(17) 0.93214(13) 0.47109(16) 0.0432(8) Uani 1 1 d . . . . .
H01O H 0.433211 0.969037 0.485093 0.052 Uiso 1 1 calc R U . . .
C27 C 0.44331(17) 0.92094(13) 0.41293(16) 0.0452(8) Uani 1 1 d . . . . .
H014 H 0.429118 0.950537 0.387476 0.054 Uiso 1 1 calc R U . . .
C28 C 0.46189(16) 0.86643(12) 0.39149(14) 0.0373(7) Uani 1 1 d . . . . .
H019 H 0.459664 0.859704 0.351913 0.045 Uiso 1 1 calc R U . . .
C29 C 0.48403(15) 0.82123(12) 0.42887(12) 0.0304(6) Uani 1 1 d . . . . .
C30 C 0.50816(15) 0.76439(12) 0.40485(11) 0.0276(6) Uani 1 1 d . . . . .
C31 C 0.52833(15) 0.75161(13) 0.34772(12) 0.0331(6) Uani 1 1 d . . . . .
H00T H 0.526647 0.777120 0.316567 0.040 Uiso 1 1 calc R U . . .
C32 C 0.55126(15) 0.69389(12) 0.34628(11) 0.0297(6) Uani 1 1 d . . . . .
C33 C 0.57893(18) 0.65798(14) 0.29654(12) 0.0396(7) Uani 1 1 d . . . . .
H01D H 0.539759 0.627988 0.289002 0.059 Uiso 1 1 calc R U . . .
H01E H 0.630395 0.640573 0.305541 0.059 Uiso 1 1 calc R U . . .
H01F H 0.584476 0.682201 0.263000 0.059 Uiso 1 1 calc R U . . .
C34 C 0.33235(16) 0.60261(12) 0.59305(11) 0.0308(6) Uani 1 1 d . . . . .
H00R H 0.385961 0.610799 0.602735 0.037 Uiso 1 1 calc R U . . .
C35 C 0.27140(17) 0.61288(13) 0.63295(13) 0.0378(7) Uani 1 1 d . . . . .
H015 H 0.283998 0.627691 0.669233 0.045 Uiso 1 1 calc R U . . .
C36 C 0.19131(17) 0.60089(13) 0.61839(14) 0.0416(7) Uani 1 1 d . . . . .
H016 H 0.150228 0.607392 0.645192 0.050 Uiso 1 1 calc R U . . .
C37 C 0.17242(17) 0.57952(13) 0.56471(14) 0.0411(7) Uani 1 1 d . . . . .
H01I H 0.118538 0.572222 0.555090 0.049 Uiso 1 1 calc R U . . .
C38 C 0.23352(16) 0.56872(12) 0.52462(13) 0.0345(6) Uani 1 1 d . . . . .
H00S H 0.220446 0.553840 0.488441 0.041 Uiso 1 1 calc R U . . .
C39 C 0.31457(15) 0.58021(11) 0.53863(12) 0.0280(6) Uani 1 1 d . . . . .
C40 C 0.37834(15) 0.56778(11) 0.49576(11) 0.0267(6) Uani 1 1 d . . . . .
C41 C 0.38364(16) 0.52198(11) 0.45659(12) 0.0316(6) Uani 1 1 d . . . . .
H00U H 0.347124 0.491424 0.452307 0.038 Uiso 1 1 calc R U . . .
C42 C 0.45341(16) 0.53096(11) 0.42564(11) 0.0290(6) Uani 1 1 d . . . . .
C43 C 0.48958(19) 0.49484(13) 0.37849(13) 0.0408(7) Uani 1 1 d . . . . .
H01K H 0.491935 0.517266 0.343553 0.061 Uiso 1 1 calc R U . . .
H01L H 0.456592 0.460969 0.372339 0.061 Uiso 1 1 calc R U . . .
H01M H 0.543424 0.483110 0.389307 0.061 Uiso 1 1 calc R U . . .
B1 B 0.56616(17) 0.61120(13) 0.42443(12) 0.0261(6) Uani 1 1 d . . . . .
H1 H 0.591540 0.588210 0.393694 0.031 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 O1 1.9024(18) . ?
Zn1 N1 2.160(2) . ?
Zn1 N2 2.341(2) . ?
Zn1 N4 2.051(2) . ?
Zn1 N6 2.023(2) . ?
S1 C7 1.747(2) . ?
S1 C13 1.726(3) . ?
O1 C5 1.314(3) . ?
N1 C7 1.318(3) . ?
N1 C8 1.397(3) . ?
N2 N3 1.379(3) . ?
N2 C20 1.350(3) . ?
N3 C22 1.357(3) . ?
N3 B1 1.532(3) . ?
N4 N5 1.372(3) . ?
N4 C30 1.351(3) . ?
N5 C32 1.358(3) . ?
N5 B1 1.559(4) . ?
N6 C40 1.343(3) . ?
N7 N6 1.367(3) . ?
N7 C42 1.351(3) . ?
N7 B1 1.541(3) . ?
C1 H00Z 0.9300 . ?
C1 C2 1.368(4) . ?
C2 H018 0.9300 . ?
C3 C2 1.393(4) . ?
C3 H00Y 0.9300 . ?
C4 C3 1.374(4) . ?
C4 H00W 0.9300 . ?
C5 C4 1.411(4) . ?
C5 C6 1.428(3) . ?
C6 C1 1.412(4) . ?
C7 C6 1.456(4) . ?
C8 C9 1.398(4) . ?
C8 C13 1.400(3) . ?
C9 H00Q 0.9300 . ?
C9 C10 1.381(4) . ?
C10 H017 0.9300 . ?
C10 C11 1.394(4) . ?
C11 H01J 0.9300 . ?
C12 C11 1.378(4) . ?
C12 H012 0.9300 . ?
C13 C12 1.392(4) . ?
C14 H00G 0.9300 . ?
C14 C15 1.387(4) . ?
C15 H010 0.9300 . ?
C15 C16 1.381(4) . ?
C16 H01G 0.9300 . ?
C16 C17 1.378(4) . ?
C17 H01N 0.9300 . ?
C18 C17 1.385(4) . ?
C18 H013 0.9300 . ?
C19 C14 1.392(4) . ?
C19 C18 1.392(4) . ?
C20 C19 1.473(3) . ?
C20 C21 1.395(3) . ?
C21 H00H 0.9300 . ?
C21 C22 1.369(4) . ?
C22 C23 1.498(3) . ?
C23 H01A 0.9600 . ?
C23 H01B 0.9600 . ?
C23 H01C 0.9600 . ?
C24 H00X 0.9300 . ?
C24 C25 1.391(4) . ?
C25 H01H 0.9300 . ?
C25 C26 1.391(4) . ?
C26 H01O 0.9300 . ?
C27 C26 1.372(5) . ?
C27 H014 0.9300 . ?
C27 C28 1.382(4) . ?
C28 H019 0.9300 . ?
C29 C24 1.378(4) . ?
C29 C28 1.401(4) . ?
C30 C29 1.475(4) . ?
C30 C31 1.395(4) . ?
C31 H00T 0.9300 . ?
C32 C31 1.380(4) . ?
C32 C33 1.489(4) . ?
C33 H01D 0.9600 . ?
C33 H01E 0.9600 . ?
C33 H01F 0.9600 . ?
C34 H00R 0.9300 . ?
C34 C35 1.384(4) . ?
C35 H015 0.9300 . ?
C35 C36 1.389(4) . ?
C36 H016 0.9300 . ?
C36 C37 1.372(4) . ?
C37 H01I 0.9300 . ?
C38 C37 1.391(4) . ?
C38 H00S 0.9300 . ?
C39 C34 1.392(4) . ?
C39 C38 1.399(4) . ?
C40 C39 1.473(4) . ?
C40 C41 1.392(4) . ?
C41 H00U 0.9300 . ?
C42 C41 1.370(4) . ?
C42 C43 1.495(4) . ?
C43 H01K 0.9600 . ?
C43 H01L 0.9600 . ?
C43 H01M 0.9600 . ?
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
O1 Zn1 N1 89.49(8) . . ?
O1 Zn1 N2 94.17(7) . . ?
O1 Zn1 N4 122.39(8) . . ?
O1 Zn1 N6 137.30(8) . . ?
N1 Zn1 N2 173.85(8) . . ?
N4 Zn1 N1 95.31(8) . . ?
N4 Zn1 N2 86.91(7) . . ?
N6 Zn1 N1 91.36(8) . . ?
N6 Zn1 N2 82.60(8) . . ?
N6 Zn1 N4 100.03(8) . . ?
C13 S1 C7 90.21(12) . . ?
C5 O1 Zn1 130.80(16) . . ?
C7 N1 Zn1 121.80(17) . . ?
C7 N1 C8 111.8(2) . . ?
C8 N1 Zn1 124.52(16) . . ?
N3 N2 Zn1 108.13(14) . . ?
C20 N2 Zn1 144.62(17) . . ?
C20 N2 N3 105.32(19) . . ?
N2 N3 B1 121.12(19) . . ?
C22 N3 N2 110.63(19) . . ?
C22 N3 B1 128.3(2) . . ?
N5 N4 Zn1 112.75(15) . . ?
C30 N4 Zn1 136.86(18) . . ?
C30 N4 N5 107.1(2) . . ?
N4 N5 B1 121.0(2) . . ?
C32 N5 N4 109.8(2) . . ?
C32 N5 B1 129.2(2) . . ?
N7 N6 Zn1 114.99(15) . . ?
C40 N6 Zn1 136.49(18) . . ?
C40 N6 N7 106.9(2) . . ?
N6 N7 B1 120.9(2) . . ?
C42 N7 N6 109.6(2) . . ?
C42 N7 B1 129.5(2) . . ?
C2 C1 H00Z 118.7 . . ?
C2 C1 C6 122.7(3) . . ?
C6 C1 H00Z 118.7 . . ?
C1 C2 H018 120.4 . . ?
C1 C2 C3 119.1(3) . . ?
C3 C2 H018 120.4 . . ?
C2 C3 H00Y 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H00Y 120.0 . . ?
C3 C4 H00W 118.8 . . ?
C3 C4 C5 122.4(3) . . ?
C5 C4 H00W 118.8 . . ?
O1 C5 C4 117.3(2) . . ?
O1 C5 C6 125.1(2) . . ?
C4 C5 C6 117.5(2) . . ?
C1 C6 C5 118.2(2) . . ?
C1 C6 C7 118.8(2) . . ?
C5 C6 C7 123.0(2) . . ?
N1 C7 S1 114.00(19) . . ?
N1 C7 C6 126.3(2) . . ?
C6 C7 S1 119.73(18) . . ?
N1 C8 C9 126.2(2) . . ?
N1 C8 C13 114.2(2) . . ?
C9 C8 C13 119.5(2) . . ?
C8 C9 H00Q 120.5 . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 H00Q 120.5 . . ?
C9 C10 H017 119.7 . . ?
C9 C10 C11 120.7(3) . . ?
C11 C10 H017 119.7 . . ?
C10 C11 H01J 119.3 . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H01J 119.3 . . ?
C11 C12 H012 121.0 . . ?
C11 C12 C13 118.0(3) . . ?
C13 C12 H012 121.0 . . ?
C8 C13 S1 109.8(2) . . ?
C12 C13 S1 128.7(2) . . ?
C12 C13 C8 121.5(3) . . ?
C15 C14 H00G 120.0 . . ?
C15 C14 C19 120.0(3) . . ?
C19 C14 H00G 120.0 . . ?
C14 C15 H010 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H010 119.6 . . ?
C15 C16 H01G 120.3 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H01G 120.3 . . ?
C16 C17 H01N 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H01N 119.8 . . ?
C17 C18 H013 119.7 . . ?
C17 C18 C19 120.5(3) . . ?
C19 C18 H013 119.7 . . ?
C14 C19 C18 118.8(2) . . ?
C14 C19 C20 122.1(2) . . ?
C18 C19 C20 119.0(2) . . ?
N2 C20 C19 123.4(2) . . ?
N2 C20 C21 110.2(2) . . ?
C21 C20 C19 126.4(2) . . ?
C20 C21 H00H 126.7 . . ?
C22 C21 C20 106.5(2) . . ?
C22 C21 H00H 126.7 . . ?
N3 C22 C21 107.4(2) . . ?
N3 C22 C23 122.9(2) . . ?
C21 C22 C23 129.7(2) . . ?
C22 C23 H01A 109.5 . . ?
C22 C23 H01B 109.5 . . ?
C22 C23 H01C 109.5 . . ?
H01A C23 H01B 109.5 . . ?
H01A C23 H01C 109.5 . . ?
H01B C23 H01C 109.5 . . ?
C25 C24 H00X 119.3 . . ?
C29 C24 H00X 119.3 . . ?
C29 C24 C25 121.3(3) . . ?
C24 C25 H01H 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C26 C25 H01H 120.0 . . ?
C25 C26 H01O 120.5 . . ?
C27 C26 C25 118.9(3) . . ?
C27 C26 H01O 120.5 . . ?
C26 C27 H014 119.4 . . ?
C26 C27 C28 121.2(3) . . ?
C28 C27 H014 119.4 . . ?
C27 C28 H019 119.7 . . ?
C27 C28 C29 120.5(3) . . ?
C29 C28 H019 119.7 . . ?
C24 C29 C28 118.0(3) . . ?
C24 C29 C30 122.3(2) . . ?
C28 C29 C30 119.6(3) . . ?
N4 C30 C29 123.6(2) . . ?
N4 C30 C31 108.9(2) . . ?
C31 C30 C29 127.5(2) . . ?
C30 C31 H00T 126.6 . . ?
C32 C31 C30 106.9(2) . . ?
C32 C31 H00T 126.6 . . ?
N5 C32 C31 107.4(2) . . ?
N5 C32 C33 123.2(3) . . ?
C31 C32 C33 129.5(3) . . ?
C32 C33 H01D 109.5 . . ?
C32 C33 H01E 109.5 . . ?
C32 C33 H01F 109.5 . . ?
H01D C33 H01E 109.5 . . ?
H01D C33 H01F 109.5 . . ?
H01E C33 H01F 109.5 . . ?
C35 C34 H00R 119.5 . . ?
C35 C34 C39 121.0(3) . . ?
C39 C34 H00R 119.5 . . ?
C34 C35 H015 120.2 . . ?
C34 C35 C36 119.5(3) . . ?
C36 C35 H015 120.2 . . ?
C35 C36 H016 119.8 . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H016 119.8 . . ?
C36 C37 H01I 119.9 . . ?
C36 C37 C38 120.3(3) . . ?
C38 C37 H01I 119.9 . . ?
C37 C38 H00S 120.0 . . ?
C37 C38 C39 120.1(3) . . ?
C39 C38 H00S 120.0 . . ?
C34 C39 C38 118.7(3) . . ?
C34 C39 C40 122.1(2) . . ?
C38 C39 C40 119.2(2) . . ?
N6 C40 C39 121.6(2) . . ?
N6 C40 C41 109.3(2) . . ?
C41 C40 C39 129.1(2) . . ?
C40 C41 H00U 126.9 . . ?
C42 C41 C40 106.2(2) . . ?
C42 C41 H00U 126.9 . . ?
N7 C42 C41 108.0(2) . . ?
N7 C42 C43 122.8(2) . . ?
C41 C42 C43 129.2(3) . . ?
C42 C43 H01K 109.5 . . ?
C42 C43 H01L 109.5 . . ?
C42 C43 H01M 109.5 . . ?
H01K C43 H01L 109.5 . . ?
H01K C43 H01M 109.5 . . ?
H01L C43 H01M 109.5 . . ?
N3 B1 N5 108.5(2) . . ?
N3 B1 N7 110.0(2) . . ?
N3 B1 H1 109.4 . . ?
N5 B1 H1 109.4 . . ?
N7 B1 N5 110.1(2) . . ?
N7 B1 H1 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C5 C4 167.24(18) . . . . ?
Zn1 O1 C5 C6 -12.8(4) . . . . ?
Zn1 N1 C7 S1 -165.29(11) . . . . ?
Zn1 N1 C7 C6 14.1(3) . . . . ?
Zn1 N1 C8 C9 -13.8(4) . . . . ?
Zn1 N1 C8 C13 164.93(18) . . . . ?
Zn1 N2 N3 C22 166.98(16) . . . . ?
Zn1 N2 N3 B1 -13.6(3) . . . . ?
Zn1 N2 C20 C19 23.8(4) . . . . ?
Zn1 N2 C20 C21 -159.2(2) . . . . ?
Zn1 N4 N5 C32 162.90(16) . . . . ?
Zn1 N4 N5 B1 -19.5(3) . . . . ?
Zn1 N4 C30 C29 26.4(4) . . . . ?
Zn1 N4 C30 C31 -156.6(2) . . . . ?
Zn1 N6 C40 C39 -14.4(4) . . . . ?
Zn1 N6 C40 C41 164.86(19) . . . . ?
S1 C7 C6 C1 -1.0(3) . . . . ?
S1 C7 C6 C5 177.6(2) . . . . ?
S1 C13 C12 C11 -177.9(2) . . . . ?
O1 C5 C4 C3 -178.0(3) . . . . ?
O1 C5 C6 C1 178.0(2) . . . . ?
O1 C5 C6 C7 -0.7(4) . . . . ?
N1 C7 C6 C1 179.6(2) . . . . ?
N1 C7 C6 C5 -1.8(4) . . . . ?
N1 C8 C9 C10 178.9(3) . . . . ?
N1 C8 C13 S1 -0.4(3) . . . . ?
N1 C8 C13 C12 179.2(3) . . . . ?
N2 N3 C22 C21 0.8(3) . . . . ?
N2 N3 C22 C23 -179.8(2) . . . . ?
N2 N3 B1 N5 70.6(3) . . . . ?
N2 N3 B1 N7 -49.9(3) . . . . ?
N2 C20 C19 C14 25.6(4) . . . . ?
N2 C20 C19 C18 -157.6(3) . . . . ?
N2 C20 C21 C22 -0.9(3) . . . . ?
N3 N2 C20 C19 -175.6(2) . . . . ?
N3 N2 C20 C21 1.3(3) . . . . ?
N4 N5 C32 C31 0.1(3) . . . . ?
N4 N5 C32 C33 179.9(2) . . . . ?
N4 N5 B1 N3 -52.4(3) . . . . ?
N4 N5 B1 N7 68.0(3) . . . . ?
N4 C30 C29 C24 13.7(4) . . . . ?
N4 C30 C29 C28 -169.2(2) . . . . ?
N4 C30 C31 C32 -0.3(3) . . . . ?
N5 N4 C30 C29 -176.7(2) . . . . ?
N5 N4 C30 C31 0.3(3) . . . . ?
N5 C32 C31 C30 0.1(3) . . . . ?
N6 N7 C42 C41 0.6(3) . . . . ?
N6 N7 C42 C43 -178.6(2) . . . . ?
N6 N7 B1 N3 58.4(3) . . . . ?
N6 N7 B1 N5 -61.1(3) . . . . ?
N6 C40 C39 C34 -38.5(4) . . . . ?
N6 C40 C39 C38 142.1(3) . . . . ?
N6 C40 C41 C42 -0.6(3) . . . . ?
N7 N6 C40 C39 -178.4(2) . . . . ?
N7 N6 C40 C41 0.9(3) . . . . ?
N7 C42 C41 C40 0.0(3) . . . . ?
C4 C3 C2 C1 -0.5(5) . . . . ?
C4 C5 C6 C1 -2.1(4) . . . . ?
C4 C5 C6 C7 179.3(2) . . . . ?
C5 C4 C3 C2 -0.8(4) . . . . ?
C5 C6 C1 C2 1.0(4) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
C6 C5 C4 C3 2.0(4) . . . . ?
C7 S1 C13 C8 0.2(2) . . . . ?
C7 S1 C13 C12 -179.4(3) . . . . ?
C7 N1 C8 C9 -178.3(3) . . . . ?
C7 N1 C8 C13 0.5(3) . . . . ?
C7 C6 C1 C2 179.7(3) . . . . ?
C8 N1 C7 S1 -0.4(3) . . . . ?
C8 N1 C7 C6 179.0(2) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C8 C13 C12 C11 2.6(4) . . . . ?
C9 C8 C13 S1 178.4(2) . . . . ?
C9 C8 C13 C12 -2.0(4) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C13 S1 C7 N1 0.1(2) . . . . ?
C13 S1 C7 C6 -179.3(2) . . . . ?
C13 C8 C9 C10 0.2(4) . . . . ?
C13 C12 C11 C10 -1.5(5) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C14 C19 C18 C17 -0.9(4) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C18 C19 C14 C15 0.4(4) . . . . ?
C19 C14 C15 C16 0.4(4) . . . . ?
C19 C18 C17 C16 0.8(5) . . . . ?
C19 C20 C21 C22 176.0(2) . . . . ?
C20 N2 N3 C22 -1.3(3) . . . . ?
C20 N2 N3 B1 178.1(2) . . . . ?
C20 C19 C14 C15 177.2(3) . . . . ?
C20 C19 C18 C17 -177.9(3) . . . . ?
C20 C21 C22 N3 0.0(3) . . . . ?
C20 C21 C22 C23 -179.3(3) . . . . ?
C21 C20 C19 C14 -150.9(3) . . . . ?
C21 C20 C19 C18 25.9(4) . . . . ?
C22 N3 B1 N5 -110.1(3) . . . . ?
C22 N3 B1 N7 129.4(3) . . . . ?
C24 C25 C26 C27 1.1(4) . . . . ?
C24 C29 C28 C27 0.7(4) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C28 C27 C26 C25 -0.4(4) . . . . ?
C28 C29 C24 C25 0.0(4) . . . . ?
C29 C24 C25 C26 -0.9(4) . . . . ?
C29 C30 C31 C32 176.6(2) . . . . ?
C30 N4 N5 C32 -0.2(3) . . . . ?
C30 N4 N5 B1 177.4(2) . . . . ?
C30 C29 C24 C25 177.1(2) . . . . ?
C30 C29 C28 C27 -176.5(2) . . . . ?
C31 C30 C29 C24 -162.7(3) . . . . ?
C31 C30 C29 C28 14.3(4) . . . . ?
C32 N5 B1 N3 124.7(3) . . . . ?
C32 N5 B1 N7 -114.9(3) . . . . ?
C33 C32 C31 C30 -179.7(3) . . . . ?
C34 C35 C36 C37 -0.6(4) . . . . ?
C34 C39 C38 C37 -0.2(4) . . . . ?
C35 C36 C37 C38 1.1(5) . . . . ?
C38 C39 C34 C35 0.6(4) . . . . ?
C39 C34 C35 C36 -0.3(4) . . . . ?
C39 C38 C37 C36 -0.7(4) . . . . ?
C39 C40 C41 C42 178.6(3) . . . . ?
C40 C39 C34 C35 -178.8(2) . . . . ?
C40 C39 C38 C37 179.3(2) . . . . ?
C41 C40 C39 C34 142.4(3) . . . . ?
C41 C40 C39 C38 -37.0(4) . . . . ?
C42 N7 N6 Zn1 -168.78(16) . . . . ?
C42 N7 N6 C40 -0.9(3) . . . . ?
C42 N7 B1 N3 -123.8(3) . . . . ?
C42 N7 B1 N5 116.8(3) . . . . ?
C43 C42 C41 C40 179.1(3) . . . . ?
B1 N3 C22 C21 -178.6(2) . . . . ?
B1 N3 C22 C23 0.8(4) . . . . ?
B1 N5 C32 C31 -177.3(2) . . . . ?
B1 N5 C32 C33 2.5(4) . . . . ?
B1 N7 N6 Zn1 9.5(3) . . . . ?
B1 N7 N6 C40 177.3(2) . . . . ?
B1 N7 C42 C41 -177.5(2) . . . . ?
B1 N7 C42 C43 3.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
