# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_cu_tjsr2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2179151'
loop_
_audit_author_name
_audit_author_address
'Lev Zakharov'
;University of Oregon
United States of America
;
_audit_update_record             
;
2022-08-27 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H38 B Cl N6 Zn'
_chemical_formula_weight         558.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6756(3)
_cell_length_b                   17.8862(5)
_cell_length_c                   16.4972(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.369(2)
_cell_angle_gamma                90
_cell_volume                     2852.56(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7528
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      66.29

_exptl_crystal_description       cut-block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.252
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4354
_exptl_absorpt_correction_T_max  0.5507
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12099
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.646
_diffrn_reflns_theta_max         66.504
_diffrn_reflns_theta_full        66.504
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             4843
_reflns_number_gt                4188
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0751P)²+0.9507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4843
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_restrained_S_all      0.908
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.54212(2) 0.21943(2) 0.41760(2) 0.02111(11) Uani 1 1 d . . . . .
Cl1 Cl 0.68435(6) 0.12184(3) 0.39995(4) 0.03572(16) Uani 1 1 d . . . . .
B1 B 0.3570(2) 0.35491(11) 0.44278(16) 0.0207(5) Uani 1 1 d . . . . .
N1 N 0.45331(16) 0.36399(8) 0.36834(11) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.60424(16) 0.33984(10) 0.27833(12) 0.0261(4) Uani 1 1 d . . . . .
N3 N 0.26933(17) 0.28044(8) 0.43090(11) 0.0198(4) Uani 1 1 d . . . . .
N4 N 0.22327(17) 0.16262(8) 0.41531(12) 0.0232(4) Uani 1 1 d . . . . .
N5 N 0.45146(16) 0.34012(8) 0.52100(11) 0.0200(4) Uani 1 1 d . . . . .
N6 N 0.60064(17) 0.28151(8) 0.60010(11) 0.0204(4) Uani 1 1 d . . . . .
C1 C 0.54377(19) 0.31117(10) 0.34362(14) 0.0219(4) Uani 1 1 d . . . . .
C2 C 0.4603(2) 0.42592(11) 0.31789(15) 0.0291(5) Uani 1 1 d . . . . .
H2A H 0.4083 0.4707 0.3220 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5538(2) 0.41095(12) 0.26221(16) 0.0344(6) Uani 1 1 d . . . . .
H3A H 0.5803 0.4431 0.2197 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3280(2) 0.21272(9) 0.41630(14) 0.0207(4) Uani 1 1 d . . . . .
C5 C 0.1294(2) 0.27075(11) 0.44166(14) 0.0250(5) Uani 1 1 d . . . . .
H5A H 0.0653 0.3089 0.4541 0.030 Uiso 1 1 calc R U . . .
C6 C 0.0999(2) 0.19780(11) 0.43140(15) 0.0268(5) Uani 1 1 d . . . . .
H6A H 0.0117 0.1749 0.4346 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5469(2) 0.28327(9) 0.52353(14) 0.0204(4) Uani 1 1 d . . . . .
C8 C 0.44665(19) 0.37141(10) 0.59731(14) 0.0229(5) Uani 1 1 d . . . . .
H8A H 0.3880 0.4113 0.6123 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5388(2) 0.33603(10) 0.64676(14) 0.0240(5) Uani 1 1 d . . . . .
H9A H 0.5580 0.3462 0.7026 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2591(2) 0.42858(10) 0.44286(14) 0.0239(5) Uani 1 1 d . . . . .
C11 C 0.2892(2) 0.49376(11) 0.48735(15) 0.0283(5) Uani 1 1 d . . . . .
H11A H 0.3672 0.4944 0.5242 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2070(3) 0.55776(11) 0.47873(17) 0.0387(6) Uani 1 1 d . . . . .
H12A H 0.2297 0.6011 0.5099 0.046 Uiso 1 1 calc R U . . .
C13 C 0.0940(3) 0.55870(12) 0.42576(18) 0.0417(7) Uani 1 1 d . . . . .
H13A H 0.0359 0.6015 0.4219 0.050 Uiso 1 1 calc R U . . .
C14 C 0.0655(2) 0.49639(12) 0.37788(18) 0.0373(6) Uani 1 1 d . . . . .
H14A H -0.0101 0.4971 0.3392 0.045 Uiso 1 1 calc R U . . .
C15 C 0.1475(2) 0.43308(11) 0.38658(15) 0.0302(5) Uani 1 1 d . . . . .
H15A H 0.1269 0.3911 0.3529 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7133(2) 0.29954(14) 0.23267(15) 0.0331(5) Uani 1 1 d . . . . .
C17 C 0.6579(2) 0.22335(13) 0.20619(18) 0.0388(6) Uani 1 1 d . . . . .
H17A H 0.7285 0.1968 0.1764 0.058 Uiso 1 1 calc R U . . .
H17B H 0.6349 0.1942 0.2541 0.058 Uiso 1 1 calc R U . . .
H17C H 0.5747 0.2299 0.1710 0.058 Uiso 1 1 calc R U . . .
C18 C 0.7479(3) 0.34492(17) 0.15779(17) 0.0468(7) Uani 1 1 d . . . . .
H18A H 0.8189 0.3187 0.1280 0.070 Uiso 1 1 calc R U . . .
H18B H 0.6645 0.3509 0.1227 0.070 Uiso 1 1 calc R U . . .
H18C H 0.7827 0.3942 0.1746 0.070 Uiso 1 1 calc R U . . .
C19 C 0.8403(2) 0.29208(15) 0.29057(18) 0.0398(6) Uani 1 1 d . . . . .
H19A H 0.9140 0.2660 0.2630 0.060 Uiso 1 1 calc R U . . .
H19B H 0.8725 0.3419 0.3072 0.060 Uiso 1 1 calc R U . . .
H19C H 0.8156 0.2635 0.3386 0.060 Uiso 1 1 calc R U . . .
C20 C 0.2425(2) 0.07993(10) 0.40322(15) 0.0277(5) Uani 1 1 d . . . . .
C21 C 0.1010(3) 0.04192(13) 0.4015(2) 0.0528(8) Uani 1 1 d . . . . .
H21A H 0.0433 0.0619 0.3563 0.079 Uiso 1 1 calc R U . . .
H21B H 0.1126 -0.0121 0.3945 0.079 Uiso 1 1 calc R U . . .
H21C H 0.0562 0.0516 0.4527 0.079 Uiso 1 1 calc R U . . .
C22 C 0.3330(3) 0.05008(12) 0.47246(17) 0.0431(6) Uani 1 1 d . . . . .
H22A H 0.3464 -0.0038 0.4654 0.065 Uiso 1 1 calc R U . . .
H22B H 0.4229 0.0754 0.4732 0.065 Uiso 1 1 calc R U . . .
H22C H 0.2886 0.0593 0.5238 0.065 Uiso 1 1 calc R U . . .
C23 C 0.3099(3) 0.06728(11) 0.32253(16) 0.0371(6) Uani 1 1 d . . . . .
H23A H 0.2497 0.0870 0.2783 0.056 Uiso 1 1 calc R U . . .
H23B H 0.3993 0.0931 0.3230 0.056 Uiso 1 1 calc R U . . .
H23C H 0.3242 0.0136 0.3144 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7063(2) 0.22596(10) 0.63058(14) 0.0232(5) Uani 1 1 d . . . . .
C25 C 0.7581(2) 0.24730(13) 0.71512(16) 0.0335(5) Uani 1 1 d . . . . .
H25A H 0.8272 0.2108 0.7348 0.050 Uiso 1 1 calc R U . . .
H25B H 0.8002 0.2971 0.7139 0.050 Uiso 1 1 calc R U . . .
H25C H 0.6805 0.2478 0.7514 0.050 Uiso 1 1 calc R U . . .
C26 C 0.6393(2) 0.14898(11) 0.63227(16) 0.0320(5) Uani 1 1 d . . . . .
H26A H 0.7075 0.1121 0.6521 0.048 Uiso 1 1 calc R U . . .
H26B H 0.5614 0.1500 0.6684 0.048 Uiso 1 1 calc R U . . .
H26C H 0.6059 0.1353 0.5774 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8263(2) 0.22626(12) 0.57337(16) 0.0300(5) Uani 1 1 d . . . . .
H27A H 0.8965 0.1901 0.5925 0.045 Uiso 1 1 calc R U . . .
H27B H 0.7922 0.2125 0.5186 0.045 Uiso 1 1 calc R U . . .
H27C H 0.8673 0.2763 0.5723 0.045 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 C1 2.045(2) . ?
Zn1 C4 2.075(2) . ?
Zn1 C7 2.086(2) . ?
Zn1 Cl1 2.2492(5) . ?
B1 N5 1.572(3) . ?
B1 N1 1.580(3) . ?
B1 N3 1.587(2) . ?
B1 C10 1.623(3) . ?
N1 C1 1.362(2) . ?
N1 C2 1.389(3) . ?
N2 C1 1.348(3) . ?
N2 C3 1.384(3) . ?
N2 C16 1.505(3) . ?
N3 C4 1.363(2) . ?
N3 C5 1.384(2) . ?
N4 C4 1.352(2) . ?
N4 C6 1.385(2) . ?
N4 C20 1.505(2) . ?
N5 C7 1.373(2) . ?
N5 C8 1.380(3) . ?
N6 C7 1.346(3) . ?
N6 C9 1.393(2) . ?
N6 C24 1.497(2) . ?
C2 C3 1.343(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C5 C6 1.345(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C8 C9 1.342(3) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C15 1.398(3) . ?
C10 C11 1.402(3) . ?
C11 C12 1.398(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.371(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C19 1.531(4) . ?
C16 C17 1.522(3) . ?
C16 C18 1.527(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.508(4) . ?
C20 C23 1.524(3) . ?
C20 C21 1.528(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.511(3) . ?
C24 C26 1.523(3) . ?
C24 C27 1.527(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C1 Zn1 C4 94.17(7) . . ?
C1 Zn1 C7 93.46(8) . . ?
C4 Zn1 C7 91.58(8) . . ?
C1 Zn1 Cl1 121.70(6) . . ?
C4 Zn1 Cl1 124.74(5) . . ?
C7 Zn1 Cl1 122.74(6) . . ?
N5 B1 N1 108.29(15) . . ?
N5 B1 N3 104.46(15) . . ?
N1 B1 N3 108.64(16) . . ?
N5 B1 C10 117.08(18) . . ?
N1 B1 C10 106.26(16) . . ?
N3 B1 C10 111.87(16) . . ?
C1 N1 C2 109.04(17) . . ?
C1 N1 B1 124.63(16) . . ?
C2 N1 B1 126.33(16) . . ?
C1 N2 C3 109.99(17) . . ?
C1 N2 C16 123.64(17) . . ?
C3 N2 C16 126.35(18) . . ?
C4 N3 C5 109.15(15) . . ?
C4 N3 B1 122.91(16) . . ?
C5 N3 B1 127.60(15) . . ?
C4 N4 C6 110.35(15) . . ?
C4 N4 C20 123.82(16) . . ?
C6 N4 C20 125.74(16) . . ?
C7 N5 C8 108.69(17) . . ?
C7 N5 B1 121.11(17) . . ?
C8 N5 B1 129.79(15) . . ?
C7 N6 C9 110.11(16) . . ?
C7 N6 C24 124.23(16) . . ?
C9 N6 C24 125.58(19) . . ?
N2 C1 N1 106.31(16) . . ?
N2 C1 Zn1 142.77(14) . . ?
N1 C1 Zn1 110.91(14) . . ?
C3 C2 N1 107.56(18) . . ?
C3 C2 H2A 126.2 . . ?
N1 C2 H2A 126.2 . . ?
C2 C3 N2 107.10(19) . . ?
C2 C3 H3A 126.5 . . ?
N2 C3 H3A 126.5 . . ?
N4 C4 N3 105.91(16) . . ?
N4 C4 Zn1 141.80(13) . . ?
N3 C4 Zn1 111.68(13) . . ?
C6 C5 N3 107.97(16) . . ?
C6 C5 H5A 126.0 . . ?
N3 C5 H5A 126.0 . . ?
C5 C6 N4 106.58(17) . . ?
C5 C6 H6A 126.7 . . ?
N4 C6 H6A 126.7 . . ?
N6 C7 N5 106.21(17) . . ?
N6 C7 Zn1 140.11(13) . . ?
N5 C7 Zn1 112.86(16) . . ?
C9 C8 N5 108.47(17) . . ?
C9 C8 H8A 125.8 . . ?
N5 C8 H8A 125.8 . . ?
C8 C9 N6 106.5(2) . . ?
C8 C9 H9A 126.7 . . ?
N6 C9 H9A 126.7 . . ?
C15 C10 C11 115.97(18) . . ?
C15 C10 B1 118.78(18) . . ?
C11 C10 B1 124.57(19) . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C14 C15 C10 122.6(2) . . ?
C14 C15 H15A 118.7 . . ?
C10 C15 H15A 118.7 . . ?
N2 C16 C19 106.9(2) . . ?
N2 C16 C17 109.10(17) . . ?
C19 C16 C17 111.4(2) . . ?
N2 C16 C18 109.41(19) . . ?
C19 C16 C18 110.71(19) . . ?
C17 C16 C18 109.3(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 N4 108.57(18) . . ?
C22 C20 C23 110.64(19) . . ?
N4 C20 C23 108.76(16) . . ?
C22 C20 C21 110.4(2) . . ?
N4 C20 C21 108.93(17) . . ?
C23 C20 C21 109.5(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 C25 109.76(16) . . ?
N6 C24 C26 108.72(16) . . ?
C25 C24 C26 109.68(19) . . ?
N6 C24 C27 108.43(17) . . ?
C25 C24 C27 109.75(18) . . ?
C26 C24 C27 110.47(17) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
N5 B1 N1 C1 58.5(2) . . . . ?
N3 B1 N1 C1 -54.4(3) . . . . ?
C10 B1 N1 C1 -174.92(18) . . . . ?
N5 B1 N1 C2 -121.4(2) . . . . ?
N3 B1 N1 C2 125.7(2) . . . . ?
C10 B1 N1 C2 5.1(3) . . . . ?
N5 B1 N3 C4 -62.8(2) . . . . ?
N1 B1 N3 C4 52.7(3) . . . . ?
C10 B1 N3 C4 169.64(19) . . . . ?
N5 B1 N3 C5 109.8(2) . . . . ?
N1 B1 N3 C5 -134.8(2) . . . . ?
C10 B1 N3 C5 -17.8(3) . . . . ?
N1 B1 N5 C7 -53.8(2) . . . . ?
N3 B1 N5 C7 61.8(2) . . . . ?
C10 B1 N5 C7 -173.86(16) . . . . ?
N1 B1 N5 C8 134.30(18) . . . . ?
N3 B1 N5 C8 -110.05(19) . . . . ?
C10 B1 N5 C8 14.3(3) . . . . ?
C3 N2 C1 N1 0.8(2) . . . . ?
C16 N2 C1 N1 179.18(19) . . . . ?
C3 N2 C1 Zn1 -178.0(2) . . . . ?
C16 N2 C1 Zn1 0.4(4) . . . . ?
C2 N1 C1 N2 -0.7(2) . . . . ?
B1 N1 C1 N2 179.32(18) . . . . ?
C2 N1 C1 Zn1 178.47(14) . . . . ?
B1 N1 C1 Zn1 -1.5(2) . . . . ?
C1 N1 C2 C3 0.4(3) . . . . ?
B1 N1 C2 C3 -179.6(2) . . . . ?
N1 C2 C3 N2 0.0(3) . . . . ?
C1 N2 C3 C2 -0.5(3) . . . . ?
C16 N2 C3 C2 -178.9(2) . . . . ?
C6 N4 C4 N3 -1.7(3) . . . . ?
C20 N4 C4 N3 -178.34(19) . . . . ?
C6 N4 C4 Zn1 167.9(2) . . . . ?
C20 N4 C4 Zn1 -8.8(4) . . . . ?
C5 N3 C4 N4 2.1(3) . . . . ?
B1 N3 C4 N4 175.90(19) . . . . ?
C5 N3 C4 Zn1 -170.93(15) . . . . ?
B1 N3 C4 Zn1 2.8(3) . . . . ?
C4 N3 C5 C6 -1.8(3) . . . . ?
B1 N3 C5 C6 -175.2(2) . . . . ?
N3 C5 C6 N4 0.8(3) . . . . ?
C4 N4 C6 C5 0.6(3) . . . . ?
C20 N4 C6 C5 177.1(2) . . . . ?
C9 N6 C7 N5 0.9(2) . . . . ?
C24 N6 C7 N5 178.00(16) . . . . ?
C9 N6 C7 Zn1 -167.16(17) . . . . ?
C24 N6 C7 Zn1 9.9(3) . . . . ?
C8 N5 C7 N6 -1.21(19) . . . . ?
B1 N5 C7 N6 -174.62(14) . . . . ?
C8 N5 C7 Zn1 170.52(12) . . . . ?
B1 N5 C7 Zn1 -2.9(2) . . . . ?
C7 N5 C8 C9 1.1(2) . . . . ?
B1 N5 C8 C9 173.72(17) . . . . ?
N5 C8 C9 N6 -0.5(2) . . . . ?
C7 N6 C9 C8 -0.3(2) . . . . ?
C24 N6 C9 C8 -177.31(16) . . . . ?
N5 B1 C10 C15 -162.14(17) . . . . ?
N1 B1 C10 C15 76.8(2) . . . . ?
N3 B1 C10 C15 -41.6(3) . . . . ?
N5 B1 C10 C11 27.7(3) . . . . ?
N1 B1 C10 C11 -93.4(2) . . . . ?
N3 B1 C10 C11 148.2(2) . . . . ?
C15 C10 C11 C12 3.4(3) . . . . ?
B1 C10 C11 C12 173.8(2) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C14 -2.9(4) . . . . ?
C12 C13 C14 C15 2.8(4) . . . . ?
C13 C14 C15 C10 0.6(4) . . . . ?
C11 C10 C15 C14 -3.6(3) . . . . ?
B1 C10 C15 C14 -174.6(2) . . . . ?
C1 N2 C16 C19 -65.6(3) . . . . ?
C3 N2 C16 C19 112.5(3) . . . . ?
C1 N2 C16 C17 55.0(3) . . . . ?
C3 N2 C16 C17 -126.9(2) . . . . ?
C1 N2 C16 C18 174.5(2) . . . . ?
C3 N2 C16 C18 -7.4(3) . . . . ?
C4 N4 C20 C22 62.5(3) . . . . ?
C6 N4 C20 C22 -113.6(2) . . . . ?
C4 N4 C20 C23 -57.9(3) . . . . ?
C6 N4 C20 C23 125.9(2) . . . . ?
C4 N4 C20 C21 -177.2(2) . . . . ?
C6 N4 C20 C21 6.7(3) . . . . ?
C7 N6 C24 C25 171.82(17) . . . . ?
C9 N6 C24 C25 -11.5(3) . . . . ?
C7 N6 C24 C26 -68.2(2) . . . . ?
C9 N6 C24 C26 108.4(2) . . . . ?
C7 N6 C24 C27 51.9(2) . . . . ?
C9 N6 C24 C27 -131.43(19) . . . . ?

_refine_diff_density_max         0.335
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_cu_TJS48_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2179150'
loop_
_audit_author_name
_audit_author_address
'Lev Zahkarov'
;University of Oregon
United States of America
;
_audit_update_record             
;
2022-08-28 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H47 B N6 Zn'
_chemical_formula_weight         579.92

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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6870(9)
_cell_length_b                   16.4527(14)
_cell_length_c                   18.4919(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.538(4)
_cell_angle_gamma                90
_cell_volume                     3132.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      66.67

_exptl_crystal_description       cut-prizm
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.301
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21092
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.657
_diffrn_reflns_theta_max         66.727
_diffrn_reflns_theta_full        66.728
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5512
_reflns_number_gt                4903
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+1.1503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5512
_refine_ls_number_parameters     365
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.56698(2) 0.39972(2) 0.80255(2) 0.02586(10) Uani 1 1 d . . . . .
N1 N 0.48677(14) 0.48974(9) 0.65752(8) 0.0258(3) Uani 1 1 d . . . . .
N2 N 0.64348(14) 0.56459(10) 0.72166(9) 0.0291(3) Uani 1 1 d . . . . .
N3 N 0.47809(14) 0.34007(9) 0.64491(8) 0.0255(3) Uani 1 1 d . . . . .
N4 N 0.62671(14) 0.25243(9) 0.69400(9) 0.0281(3) Uani 1 1 d . . . . .
N5 N 0.30993(14) 0.41164(9) 0.69819(8) 0.0235(3) Uani 1 1 d . . . . .
N6 N 0.26260(15) 0.40309(9) 0.80467(8) 0.0250(3) Uani 1 1 d . . . . .
B1 B 0.38882(19) 0.41718(13) 0.63761(11) 0.0247(4) Uani 1 1 d . . . . .
C1 C 0.56655(16) 0.50058(11) 0.72772(10) 0.0258(4) Uani 1 1 d . . . . .
C2 C 0.52056(18) 0.54294(12) 0.60816(10) 0.0323(4) Uani 1 1 d . . . . .
H2A H 0.4826 0.5457 0.5561 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6172(2) 0.59005(13) 0.64780(12) 0.0366(5) Uani 1 1 d . . . . .
H3A H 0.6590 0.6322 0.6290 0.044 Uiso 1 1 calc R U . . .
C4 C 0.55889(17) 0.31599(11) 0.71141(10) 0.0260(4) Uani 1 1 d . . . . .
C5 C 0.59262(19) 0.23981(12) 0.61718(11) 0.0345(4) Uani 1 1 d . . . . .
H5A H 0.6271 0.2003 0.5912 0.041 Uiso 1 1 calc R U . . .
C6 C 0.50097(18) 0.29484(12) 0.58708(10) 0.0308(4) Uani 1 1 d . . . . .
H6A H 0.4597 0.3014 0.5357 0.037 Uiso 1 1 calc R U . . .
C7 C 0.36377(17) 0.40455(10) 0.77342(10) 0.0238(4) Uani 1 1 d . . . . .
C8 C 0.14621(18) 0.40888(11) 0.74934(11) 0.0294(4) Uani 1 1 d . . . . .
H8A H 0.0624 0.4091 0.7565 0.035 Uiso 1 1 calc R U . . .
C9 C 0.17618(17) 0.41410(11) 0.68361(10) 0.0283(4) Uani 1 1 d . . . . .
H9A H 0.1168 0.4186 0.6360 0.034 Uiso 1 1 calc R U . . .
C10 C 0.7474(2) 0.59950(12) 0.78469(12) 0.0360(5) Uani 1 1 d . . . . .
C11 C 0.6982(2) 0.60423(16) 0.85410(14) 0.0515(6) Uani 1 1 d . . . . .
H11A H 0.7654 0.6269 0.8953 0.077 Uiso 1 1 calc R U . . .
H11B H 0.6218 0.6387 0.8441 0.077 Uiso 1 1 calc R U . . .
H11C H 0.6759 0.5501 0.8674 0.077 Uiso 1 1 calc R U . . .
C12 C 0.8655(2) 0.54429(16) 0.79639(14) 0.0486(6) Uani 1 1 d . . . . .
H12A H 0.9353 0.5653 0.8371 0.073 Uiso 1 1 calc R U . . .
H12B H 0.8428 0.4899 0.8088 0.073 Uiso 1 1 calc R U . . .
H12C H 0.8938 0.5425 0.7507 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7820(3) 0.68486(15) 0.76386(16) 0.0645(8) Uani 1 1 d . . . . .
H13A H 0.8495 0.7074 0.8049 0.097 Uiso 1 1 calc R U . . .
H13B H 0.8128 0.6822 0.7191 0.097 Uiso 1 1 calc R U . . .
H13C H 0.7055 0.7192 0.7543 0.097 Uiso 1 1 calc R U . . .
C14 C 0.73140(19) 0.20703(12) 0.74902(11) 0.0336(4) Uani 1 1 d . . . . .
C15 C 0.7584(3) 0.12731(17) 0.71465(16) 0.0671(8) Uani 1 1 d . . . . .
H15A H 0.8263 0.0981 0.7505 0.101 Uiso 1 1 calc R U . . .
H15B H 0.6800 0.0947 0.7017 0.101 Uiso 1 1 calc R U . . .
H15C H 0.7861 0.1383 0.6698 0.101 Uiso 1 1 calc R U . . .
C16 C 0.6865(3) 0.18824(16) 0.81811(14) 0.0550(6) Uani 1 1 d . . . . .
H16A H 0.7541 0.1588 0.8540 0.083 Uiso 1 1 calc R U . . .
H16B H 0.6681 0.2386 0.8406 0.083 Uiso 1 1 calc R U . . .
H16C H 0.6084 0.1553 0.8041 0.083 Uiso 1 1 calc R U . . .
C17 C 0.8513(2) 0.26025(17) 0.76712(15) 0.0566(7) Uani 1 1 d . . . . .
H17A H 0.9215 0.2326 0.8028 0.085 Uiso 1 1 calc R U . . .
H17B H 0.8768 0.2712 0.7215 0.085 Uiso 1 1 calc R U . . .
H17C H 0.8325 0.3111 0.7886 0.085 Uiso 1 1 calc R U . . .
C18 C 0.27676(19) 0.39561(11) 0.88697(10) 0.0291(4) Uani 1 1 d . . . . .
C19 C 0.1439(2) 0.39941(19) 0.90236(13) 0.0558(7) Uani 1 1 d . . . . .
H19A H 0.1540 0.3945 0.9559 0.084 Uiso 1 1 calc R U . . .
H19B H 0.1028 0.4509 0.8847 0.084 Uiso 1 1 calc R U . . .
H19C H 0.0903 0.3552 0.8763 0.084 Uiso 1 1 calc R U . . .
C20 C 0.3407(3) 0.31491(14) 0.91391(12) 0.0465(5) Uani 1 1 d . . . . .
H20A H 0.3504 0.3094 0.9674 0.070 Uiso 1 1 calc R U . . .
H20B H 0.2871 0.2710 0.8874 0.070 Uiso 1 1 calc R U . . .
H20C H 0.4255 0.3127 0.9043 0.070 Uiso 1 1 calc R U . . .
C21 C 0.3602(2) 0.46501(14) 0.92743(12) 0.0460(5) Uani 1 1 d . . . . .
H21A H 0.3698 0.4605 0.9809 0.069 Uiso 1 1 calc R U . . .
H21B H 0.4451 0.4625 0.9179 0.069 Uiso 1 1 calc R U . . .
H21C H 0.3191 0.5164 0.9093 0.069 Uiso 1 1 calc R U . . .
C22 C 0.28362(17) 0.42481(12) 0.55657(10) 0.0278(4) Uani 1 1 d . . . . .
C23 C 0.23711(19) 0.49920(13) 0.52414(11) 0.0352(4) Uani 1 1 d . . . . .
H23A H 0.2735 0.5474 0.5481 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1388(2) 0.50472(15) 0.45758(12) 0.0449(5) Uani 1 1 d . . . . .
H24A H 0.1115 0.5560 0.4369 0.054 Uiso 1 1 calc R U . . .
C25 C 0.0812(2) 0.43547(16) 0.42185(11) 0.0451(5) Uani 1 1 d . . . . .
H25A H 0.0155 0.4390 0.3765 0.054 Uiso 1 1 calc R U . . .
C26 C 0.1211(2) 0.36103(15) 0.45348(11) 0.0403(5) Uani 1 1 d . . . . .
H26A H 0.0811 0.3134 0.4302 0.048 Uiso 1 1 calc R U . . .
C27 C 0.22006(18) 0.35562(13) 0.51971(11) 0.0325(4) Uani 1 1 d . . . . .
H27A H 0.2452 0.3041 0.5405 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6718(5) 0.3744(4) 0.9125(3) 0.0246(17) Uiso 0.45 1 d D . P A 1
H28A H 0.6445 0.4139 0.9449 0.030 Uiso 0.45 1 calc R U P A 1
H28B H 0.6434 0.3208 0.9251 0.030 Uiso 0.45 1 calc R U P A 1
C29 C 0.8210(4) 0.3737(4) 0.9355(3) 0.0334(12) Uiso 0.45 1 d D . P A 1
H29A H 0.8508 0.3380 0.9011 0.040 Uiso 0.45 1 calc R U P A 1
H29B H 0.8519 0.4287 0.9296 0.040 Uiso 0.45 1 calc R U P A 1
C30 C 0.8834(7) 0.3453(5) 1.0161(3) 0.0377(15) Uiso 0.45 1 d D . P A 1
H30A H 0.9765 0.3578 1.0291 0.045 Uiso 0.45 1 calc R U P A 1
H30B H 0.8452 0.3760 1.0504 0.045 Uiso 0.45 1 calc R U P A 1
C31 C 0.8663(8) 0.2562(5) 1.0275(5) 0.0567(17) Uiso 0.45 1 d D . P A 1
H31A H 0.9077 0.2420 1.0793 0.085 Uiso 0.45 1 calc R U P A 1
H31B H 0.7745 0.2435 1.0159 0.085 Uiso 0.45 1 calc R U P A 1
H31C H 0.9058 0.2254 0.9947 0.085 Uiso 0.45 1 calc R U P A 1
C28A C 0.6754(8) 0.3929(5) 0.9106(5) 0.024(2) Uiso 0.35 1 d D . P A 2
H28C H 0.6390 0.4334 0.9382 0.029 Uiso 0.35 1 calc R U P A 2
H28D H 0.6564 0.3397 0.9290 0.029 Uiso 0.35 1 calc R U P A 2
C29A C 0.8192(6) 0.4028(5) 0.9369(4) 0.0335(15) Uiso 0.35 1 d D . P A 2
H29C H 0.8389 0.4605 0.9327 0.040 Uiso 0.35 1 calc R U P A 2
H29D H 0.8572 0.3731 0.9020 0.040 Uiso 0.35 1 calc R U P A 2
C30A C 0.8891(7) 0.3752(5) 1.0164(4) 0.0374(17) Uiso 0.35 1 d D . P A 2
H30C H 0.9762 0.3993 1.0304 0.045 Uiso 0.35 1 calc R U P A 2
H30D H 0.8420 0.3964 1.0511 0.045 Uiso 0.35 1 calc R U P A 2
C31A C 0.9019(9) 0.2853(6) 1.0264(5) 0.055(2) Uiso 0.35 1 d D . P A 2
H31D H 0.9472 0.2730 1.0781 0.082 Uiso 0.35 1 calc R U P A 2
H31E H 0.8163 0.2608 1.0141 0.082 Uiso 0.35 1 calc R U P A 2
H31F H 0.9507 0.2637 0.9934 0.082 Uiso 0.35 1 calc R U P A 2
C29B C 0.7364(12) 0.3256(7) 0.9515(7) 0.053(3) Uiso 0.2 1 d D . P A 3
H29E H 0.7484 0.2777 0.9226 0.064 Uiso 0.2 1 calc R U P A 3
H29F H 0.6569 0.3170 0.9673 0.064 Uiso 0.2 1 calc R U P A 3
C28B C 0.7153(10) 0.3974(5) 0.9001(5) 0.017(2) Uiso 0.2 1 d D . P A 3
H28E H 0.7963 0.4062 0.8860 0.021 Uiso 0.2 1 calc R U P A 3
H28F H 0.7035 0.4447 0.9298 0.021 Uiso 0.2 1 calc R U P A 3
C30B C 0.8486(13) 0.3293(8) 1.0210(7) 0.042(3) Uiso 0.2 1 d D . P A 3
H30E H 0.9220 0.3554 1.0079 0.051 Uiso 0.2 1 calc R U P A 3
H30F H 0.8237 0.3641 1.0579 0.051 Uiso 0.2 1 calc R U P A 3
C31B C 0.893(2) 0.2503(11) 1.0570(12) 0.082(6) Uiso 0.2 1 d D . P A 3
H31G H 0.9651 0.2590 1.1010 0.123 Uiso 0.2 1 calc R U P A 3
H31H H 0.8222 0.2243 1.0718 0.123 Uiso 0.2 1 calc R U P A 3
H31I H 0.9208 0.2156 1.0217 0.123 Uiso 0.2 1 calc R U P A 3


_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 C28A 2.027(8) . ?
Zn1 C28B 2.058(9) . ?
Zn1 C28 2.084(6) . ?
Zn1 C7 2.0942(18) . ?
Zn1 C1 2.1598(18) . ?
Zn1 C4 2.1605(17) . ?
N1 C1 1.360(2) . ?
N1 C2 1.381(2) . ?
N1 B1 1.565(2) . ?
N2 C1 1.359(2) . ?
N2 C3 1.384(3) . ?
N2 C10 1.493(2) . ?
N3 C4 1.359(2) . ?
N3 C6 1.377(2) . ?
N3 B1 1.571(2) . ?
N4 C4 1.359(2) . ?
N4 C5 1.384(3) . ?
N4 C14 1.495(2) . ?
N5 C7 1.361(2) . ?
N5 C9 1.382(2) . ?
N5 B1 1.575(2) . ?
N6 C7 1.356(2) . ?
N6 C8 1.386(2) . ?
N6 C18 1.494(2) . ?
B1 C22 1.620(3) . ?
C2 C3 1.341(3) . ?
C2 H2A 0.9400 . ?
C3 H3A 0.9400 . ?
C5 C6 1.340(3) . ?
C5 H5A 0.9400 . ?
C6 H6A 0.9400 . ?
C8 C9 1.340(3) . ?
C8 H8A 0.9400 . ?
C9 H9A 0.9400 . ?
C10 C11 1.514(3) . ?
C10 C12 1.523(3) . ?
C10 C13 1.527(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C16 1.512(3) . ?
C14 C17 1.514(3) . ?
C14 C15 1.518(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 C20 1.515(3) . ?
C18 C21 1.517(3) . ?
C18 C19 1.522(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.395(3) . ?
C22 C27 1.405(3) . ?
C23 C24 1.391(3) . ?
C23 H23A 0.9400 . ?
C24 C25 1.377(4) . ?
C24 H24A 0.9400 . ?
C25 C26 1.375(3) . ?
C25 H25A 0.9400 . ?
C26 C27 1.390(3) . ?
C26 H26A 0.9400 . ?
C27 H27A 0.9400 . ?
C28 C29 1.535(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.533(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.500(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C28A C29A 1.492(10) . ?
C28A H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C29A C30A 1.528(9) . ?
C29A H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C30A C31A 1.492(10) . ?
C30A H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C31A H31D 0.9700 . ?
C31A H31E 0.9700 . ?
C31A H31F 0.9700 . ?
C29B C28B 1.495(13) . ?
C29B C30B 1.506(14) . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C30B C31B 1.479(16) . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31G 0.9700 . ?
C31B H31H 0.9700 . ?
C31B H31I 0.9700 . ?

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
C28A Zn1 C7 122.3(3) . . ?
C28B Zn1 C7 136.7(3) . . ?
C28 Zn1 C7 120.54(17) . . ?
C28A Zn1 C1 125.2(3) . . ?
C28B Zn1 C1 116.4(3) . . ?
C28 Zn1 C1 133.41(19) . . ?
C7 Zn1 C1 88.97(7) . . ?
C28A Zn1 C4 128.8(3) . . ?
C28B Zn1 C4 122.2(3) . . ?
C28 Zn1 C4 122.14(19) . . ?
C7 Zn1 C4 90.09(7) . . ?
C1 Zn1 C4 89.85(7) . . ?
C1 N1 C2 109.85(15) . . ?
C1 N1 B1 122.22(15) . . ?
C2 N1 B1 127.22(15) . . ?
C1 N2 C3 110.41(15) . . ?
C1 N2 C10 125.01(16) . . ?
C3 N2 C10 124.48(17) . . ?
C4 N3 C6 110.07(15) . . ?
C4 N3 B1 122.49(14) . . ?
C6 N3 B1 126.84(15) . . ?
C4 N4 C5 110.36(15) . . ?
C4 N4 C14 124.93(15) . . ?
C5 N4 C14 124.52(16) . . ?
C7 N5 C9 109.50(15) . . ?
C7 N5 B1 124.89(15) . . ?
C9 N5 B1 125.61(15) . . ?
C7 N6 C8 110.15(15) . . ?
C7 N6 C18 124.12(15) . . ?
C8 N6 C18 125.72(16) . . ?
N1 B1 N3 104.08(14) . . ?
N1 B1 N5 109.18(14) . . ?
N3 B1 N5 108.70(14) . . ?
N1 B1 C22 114.42(15) . . ?
N3 B1 C22 113.39(15) . . ?
N5 B1 C22 106.94(14) . . ?
N2 C1 N1 105.14(15) . . ?
N2 C1 Zn1 138.65(13) . . ?
N1 C1 Zn1 113.82(12) . . ?
C3 C2 N1 107.73(17) . . ?
C3 C2 H2A 126.1 . . ?
N1 C2 H2A 126.1 . . ?
C2 C3 N2 106.70(17) . . ?
C2 C3 H3A 126.6 . . ?
N2 C3 H3A 126.6 . . ?
N3 C4 N4 105.06(15) . . ?
N3 C4 Zn1 113.77(12) . . ?
N4 C4 Zn1 139.72(13) . . ?
C6 C5 N4 106.69(16) . . ?
C6 C5 H5A 126.7 . . ?
N4 C5 H5A 126.7 . . ?
C5 C6 N3 107.72(16) . . ?
C5 C6 H6A 126.1 . . ?
N3 C6 H6A 126.1 . . ?
N6 C7 N5 105.68(15) . . ?
N6 C7 Zn1 141.27(13) . . ?
N5 C7 Zn1 113.05(12) . . ?
C9 C8 N6 106.78(16) . . ?
C9 C8 H8A 126.6 . . ?
N6 C8 H8A 126.6 . . ?
C8 C9 N5 107.89(16) . . ?
C8 C9 H9A 126.1 . . ?
N5 C9 H9A 126.1 . . ?
N2 C10 C11 109.10(17) . . ?
N2 C10 C12 107.24(17) . . ?
C11 C10 C12 111.9(2) . . ?
N2 C10 C13 109.67(18) . . ?
C11 C10 C13 109.2(2) . . ?
C12 C10 C13 109.7(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 C16 109.15(17) . . ?
N4 C14 C17 107.24(17) . . ?
C16 C14 C17 111.9(2) . . ?
N4 C14 C15 109.77(17) . . ?
C16 C14 C15 108.4(2) . . ?
C17 C14 C15 110.4(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 C20 108.72(16) . . ?
N6 C18 C21 109.04(15) . . ?
C20 C18 C21 110.10(18) . . ?
N6 C18 C19 110.01(16) . . ?
C20 C18 C19 109.59(19) . . ?
C21 C18 C19 109.36(19) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 115.61(17) . . ?
C23 C22 B1 123.02(17) . . ?
C27 C22 B1 120.78(17) . . ?
C24 C23 C22 122.4(2) . . ?
C24 C23 H23A 118.8 . . ?
C22 C23 H23A 118.8 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C26 C25 C24 119.03(19) . . ?
C26 C25 H25A 120.5 . . ?
C24 C25 H25A 120.5 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C26 C27 C22 122.0(2) . . ?
C26 C27 H27A 119.0 . . ?
C22 C27 H27A 119.0 . . ?
C29 C28 Zn1 121.3(4) . . ?
C29 C28 H28A 107.0 . . ?
Zn1 C28 H28A 107.0 . . ?
C29 C28 H28B 107.0 . . ?
Zn1 C28 H28B 107.0 . . ?
H28A C28 H28B 106.7 . . ?
C30 C29 C28 114.9(5) . . ?
C30 C29 H29A 108.5 . . ?
C28 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C31 C30 C29 113.3(6) . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29A C28A Zn1 125.6(6) . . ?
C29A C28A H28C 105.9 . . ?
Zn1 C28A H28C 105.9 . . ?
C29A C28A H28D 105.9 . . ?
Zn1 C28A H28D 105.9 . . ?
H28C C28A H28D 106.2 . . ?
C28A C29A C30A 118.5(6) . . ?
C28A C29A H29C 107.7 . . ?
C30A C29A H29C 107.7 . . ?
C28A C29A H29D 107.7 . . ?
C30A C29A H29D 107.7 . . ?
H29C C29A H29D 107.1 . . ?
C31A C30A C29A 114.7(7) . . ?
C31A C30A H30C 108.6 . . ?
C29A C30A H30C 108.6 . . ?
C31A C30A H30D 108.6 . . ?
C29A C30A H30D 108.6 . . ?
H30C C30A H30D 107.6 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C28B C29B C30B 117.4(10) . . ?
C28B C29B H29E 107.9 . . ?
C30B C29B H29E 107.9 . . ?
C28B C29B H29F 107.9 . . ?
C30B C29B H29F 107.9 . . ?
H29E C29B H29F 107.2 . . ?
C29B C28B Zn1 121.4(7) . . ?
C29B C28B H28E 107.0 . . ?
Zn1 C28B H28E 107.0 . . ?
C29B C28B H28F 107.0 . . ?
Zn1 C28B H28F 107.0 . . ?
H28E C28B H28F 106.7 . . ?
C31B C30B C29B 115.7(14) . . ?
C31B C30B H30E 108.3 . . ?
C29B C30B H30E 108.3 . . ?
C31B C30B H30F 108.3 . . ?
C29B C30B H30F 108.3 . . ?
H30E C30B H30F 107.4 . . ?
C30B C31B H31G 109.5 . . ?
C30B C31B H31H 109.5 . . ?
H31G C31B H31H 109.5 . . ?
C30B C31B H31I 109.5 . . ?
H31G C31B H31I 109.5 . . ?
H31H C31B H31I 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
C1 N1 B1 N3 -67.30(19) . . . . ?
C2 N1 B1 N3 102.05(19) . . . . ?
C1 N1 B1 N5 48.6(2) . . . . ?
C2 N1 B1 N5 -142.03(17) . . . . ?
C1 N1 B1 C22 168.41(16) . . . . ?
C2 N1 B1 C22 -22.2(3) . . . . ?
C4 N3 B1 N1 65.1(2) . . . . ?
C6 N3 B1 N1 -105.10(19) . . . . ?
C4 N3 B1 N5 -51.1(2) . . . . ?
C6 N3 B1 N5 138.63(17) . . . . ?
C4 N3 B1 C22 -169.92(16) . . . . ?
C6 N3 B1 C22 19.8(3) . . . . ?
C7 N5 B1 N1 -55.7(2) . . . . ?
C9 N5 B1 N1 123.49(17) . . . . ?
C7 N5 B1 N3 57.2(2) . . . . ?
C9 N5 B1 N3 -123.58(17) . . . . ?
C7 N5 B1 C22 179.96(15) . . . . ?
C9 N5 B1 C22 -0.8(2) . . . . ?
C3 N2 C1 N1 -3.6(2) . . . . ?
C10 N2 C1 N1 179.91(16) . . . . ?
C3 N2 C1 Zn1 156.61(17) . . . . ?
C10 N2 C1 Zn1 -19.9(3) . . . . ?
C2 N1 C1 N2 4.0(2) . . . . ?
B1 N1 C1 N2 175.02(15) . . . . ?
C2 N1 C1 Zn1 -161.80(12) . . . . ?
B1 N1 C1 Zn1 9.2(2) . . . . ?
C1 N1 C2 C3 -3.1(2) . . . . ?
B1 N1 C2 C3 -173.48(17) . . . . ?
N1 C2 C3 N2 0.8(2) . . . . ?
C1 N2 C3 C2 1.8(2) . . . . ?
C10 N2 C3 C2 178.33(17) . . . . ?
C6 N3 C4 N4 -3.2(2) . . . . ?
B1 N3 C4 N4 -174.90(15) . . . . ?
C6 N3 C4 Zn1 165.84(12) . . . . ?
B1 N3 C4 Zn1 -5.9(2) . . . . ?
C5 N4 C4 N3 2.8(2) . . . . ?
C14 N4 C4 N3 177.94(16) . . . . ?
C5 N4 C4 Zn1 -161.61(17) . . . . ?
C14 N4 C4 Zn1 13.5(3) . . . . ?
C4 N4 C5 C6 -1.3(2) . . . . ?
C14 N4 C5 C6 -176.52(17) . . . . ?
N4 C5 C6 N3 -0.7(2) . . . . ?
C4 N3 C6 C5 2.5(2) . . . . ?
B1 N3 C6 C5 173.72(17) . . . . ?
C8 N6 C7 N5 0.25(19) . . . . ?
C18 N6 C7 N5 179.80(15) . . . . ?
C8 N6 C7 Zn1 -179.82(16) . . . . ?
C18 N6 C7 Zn1 -0.3(3) . . . . ?
C9 N5 C7 N6 -0.28(19) . . . . ?
B1 N5 C7 N6 179.05(15) . . . . ?
C9 N5 C7 Zn1 179.76(11) . . . . ?
B1 N5 C7 Zn1 -0.9(2) . . . . ?
C7 N6 C8 C9 -0.1(2) . . . . ?
C18 N6 C8 C9 -179.67(16) . . . . ?
N6 C8 C9 N5 -0.1(2) . . . . ?
C7 N5 C9 C8 0.2(2) . . . . ?
B1 N5 C9 C8 -179.11(16) . . . . ?
C1 N2 C10 C11 -42.2(3) . . . . ?
C3 N2 C10 C11 141.7(2) . . . . ?
C1 N2 C10 C12 79.2(2) . . . . ?
C3 N2 C10 C12 -96.9(2) . . . . ?
C1 N2 C10 C13 -161.8(2) . . . . ?
C3 N2 C10 C13 22.2(3) . . . . ?
C4 N4 C14 C16 45.7(3) . . . . ?
C5 N4 C14 C16 -139.8(2) . . . . ?
C4 N4 C14 C17 -75.7(2) . . . . ?
C5 N4 C14 C17 98.8(2) . . . . ?
C4 N4 C14 C15 164.4(2) . . . . ?
C5 N4 C14 C15 -21.1(3) . . . . ?
C7 N6 C18 C20 -62.2(2) . . . . ?
C8 N6 C18 C20 117.2(2) . . . . ?
C7 N6 C18 C21 57.8(2) . . . . ?
C8 N6 C18 C21 -122.7(2) . . . . ?
C7 N6 C18 C19 177.74(18) . . . . ?
C8 N6 C18 C19 -2.8(3) . . . . ?
N1 B1 C22 C23 -31.0(3) . . . . ?
N3 B1 C22 C23 -150.15(18) . . . . ?
N5 B1 C22 C23 90.1(2) . . . . ?
N1 B1 C22 C27 158.24(16) . . . . ?
N3 B1 C22 C27 39.1(2) . . . . ?
N5 B1 C22 C27 -80.7(2) . . . . ?
C27 C22 C23 C24 -3.2(3) . . . . ?
B1 C22 C23 C24 -174.42(19) . . . . ?
C22 C23 C24 C25 1.5(3) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C24 C25 C26 C27 -1.4(3) . . . . ?
C25 C26 C27 C22 -0.4(3) . . . . ?
C23 C22 C27 C26 2.7(3) . . . . ?
B1 C22 C27 C26 174.10(18) . . . . ?
Zn1 C28 C29 C30 -173.9(4) . . . . ?
C28 C29 C30 C31 70.6(8) . . . . ?
Zn1 C28A C29A C30A -164.9(6) . . . . ?
C28A C29A C30A C31A 74.4(9) . . . . ?
C30B C29B C28B Zn1 179.2(9) . . . . ?
C28B C29B C30B C31B -161.0(14) . . . . ?

_refine_diff_density_max         0.504
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_cu_tjs49_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2179152'
loop_
_audit_author_name
_audit_author_address
'Lev Zahkarov'
;University of Oregon
United States of America
;
_audit_update_record             
;
2022-08-28 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H49 B N6 O1.25 S4 Zn'
_chemical_formula_weight         742.19

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, 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                   18.5324(14)
_cell_length_b                   19.6563(15)
_cell_length_c                   41.276(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15035.8(19)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1685
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      39.18

_exptl_crystal_description       cut-block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             6272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.250
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_T_max  0.7498
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42179
_diffrn_reflns_av_unetI/netI     0.1295
_diffrn_reflns_av_R_equivalents  0.1566
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         49.811
_diffrn_reflns_theta_full        49.811
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7645
_reflns_number_gt                4642
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0998P)²+26.0928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7645
_refine_ls_number_parameters     740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2145
_refine_ls_wR_factor_gt          0.1827
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.64055(6) 0.46274(7) 0.70251(3) 0.0394(4) Uani 1 1 d . . . . .
S1 S 0.73057(15) 0.43404(17) 0.74087(8) 0.0718(9) Uani 1 1 d . . . . .
S2 S 0.76281(18) 0.34373(17) 0.72210(10) 0.0881(11) Uani 1 1 d . . . . .
S3 S 0.77594(17) 0.36496(18) 0.67429(10) 0.0914(12) Uani 1 1 d . . . . .
S4 S 0.67275(15) 0.39340(16) 0.65824(7) 0.0650(9) Uani 1 1 d . . . . .
B1 B 0.4978(5) 0.5502(6) 0.6800(2) 0.034(3) Uani 1 1 d . . . . .
N1 N 0.4845(4) 0.4970(4) 0.70657(16) 0.0289(18) Uani 1 1 d . . . . .
N2 N 0.4954(4) 0.4065(4) 0.73652(17) 0.0356(19) Uani 1 1 d . . . . .
N3 N 0.5691(4) 0.5925(4) 0.68545(16) 0.0325(19) Uani 1 1 d . . . . .
N4 N 0.6820(4) 0.6185(4) 0.68794(17) 0.039(2) Uani 1 1 d . . . . .
N5 N 0.5124(4) 0.5088(4) 0.64779(17) 0.0349(19) Uani 1 1 d . . . . .
N6 N 0.5489(4) 0.4860(4) 0.59855(19) 0.046(2) Uani 1 1 d . . . . .
C1 C 0.5327(5) 0.4467(5) 0.7158(2) 0.038(3) Uani 1 1 d . . . . .
C2 C 0.4195(5) 0.4853(5) 0.7216(2) 0.034(2) Uani 1 1 d . . . . .
H2A H 0.3771 0.5119 0.7190 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4253(5) 0.4308(6) 0.7403(2) 0.040(3) Uani 1 1 d . . . . .
H3A H 0.3888 0.4119 0.7537 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5253(5) 0.3452(5) 0.7533(2) 0.043(3) Uani 1 1 d . . . . .
C5 C 0.5678(5) 0.3033(6) 0.7299(2) 0.054(3) Uani 1 1 d . . . . .
H5A H 0.5873 0.2633 0.7410 0.082 Uiso 1 1 calc R U . . .
H5B H 0.5364 0.2887 0.7121 0.082 Uiso 1 1 calc R U . . .
H5C H 0.6076 0.3306 0.7212 0.082 Uiso 1 1 calc R U . . .
C6 C 0.5701(6) 0.3687(6) 0.7819(3) 0.068(3) Uani 1 1 d . . . . .
H6A H 0.5400 0.3958 0.7966 0.103 Uiso 1 1 calc R U . . .
H6B H 0.5889 0.3290 0.7936 0.103 Uiso 1 1 calc R U . . .
H6C H 0.6105 0.3965 0.7742 0.103 Uiso 1 1 calc R U . . .
C7 C 0.4620(6) 0.3018(6) 0.7653(3) 0.068(3) Uani 1 1 d . . . . .
H7A H 0.4332 0.3281 0.7808 0.102 Uiso 1 1 calc R U . . .
H7B H 0.4317 0.2887 0.7469 0.102 Uiso 1 1 calc R U . . .
H7C H 0.4806 0.2608 0.7760 0.102 Uiso 1 1 calc R U . . .
C8 C 0.6345(5) 0.5653(5) 0.6915(2) 0.034(2) Uani 1 1 d . . . . .
C9 C 0.5755(5) 0.6610(6) 0.6780(2) 0.045(3) Uani 1 1 d . . . . .
H9A H 0.5374 0.6911 0.6724 0.054 Uiso 1 1 calc R U . . .
C10 C 0.6442(6) 0.6763(6) 0.6800(2) 0.049(3) Uani 1 1 d . . . . .
H10A H 0.6645 0.7201 0.6765 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7620(5) 0.6156(5) 0.6922(3) 0.047(3) Uani 1 1 d . . . . .
C12 C 0.7907(5) 0.5546(6) 0.6750(3) 0.063(3) Uani 1 1 d . . . . .
H12A H 0.8432 0.5525 0.6778 0.095 Uiso 1 1 calc R U . . .
H12B H 0.7688 0.5135 0.6841 0.095 Uiso 1 1 calc R U . . .
H12C H 0.7791 0.5579 0.6519 0.095 Uiso 1 1 calc R U . . .
C13 C 0.7779(5) 0.6141(7) 0.7280(3) 0.073(4) Uani 1 1 d . . . . .
H13A H 0.7580 0.6550 0.7382 0.110 Uiso 1 1 calc R U . . .
H13B H 0.7557 0.5736 0.7377 0.110 Uiso 1 1 calc R U . . .
H13C H 0.8302 0.6127 0.7314 0.110 Uiso 1 1 calc R U . . .
C14 C 0.7950(6) 0.6799(7) 0.6771(3) 0.080(4) Uani 1 1 d . . . . .
H14A H 0.7764 0.7202 0.6883 0.120 Uiso 1 1 calc R U . . .
H14B H 0.8477 0.6783 0.6793 0.120 Uiso 1 1 calc R U . . .
H14C H 0.7821 0.6822 0.6541 0.120 Uiso 1 1 calc R U . . .
C15 C 0.5545(5) 0.5298(5) 0.6229(2) 0.043(3) Uani 1 1 d . . . . .
C16 C 0.4816(5) 0.4494(5) 0.6378(2) 0.037(2) Uani 1 1 d . . . . .
H16A H 0.4502 0.4223 0.6506 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5016(5) 0.4345(5) 0.6077(2) 0.042(3) Uani 1 1 d . . . . .
H17A H 0.4867 0.3966 0.5951 0.050 Uiso 1 1 calc R U . . .
C18 C 0.5845(7) 0.4924(8) 0.5663(3) 0.082(4) Uani 1 1 d . . . . .
C19 C 0.6468(6) 0.5408(7) 0.5691(3) 0.076(4) Uani 1 1 d . . . . .
H19A H 0.6705 0.5454 0.5480 0.114 Uiso 1 1 calc R U . . .
H19B H 0.6291 0.5854 0.5762 0.114 Uiso 1 1 calc R U . . .
H19C H 0.6814 0.5233 0.5850 0.114 Uiso 1 1 calc R U . . .
C20 C 0.5283(10) 0.5180(11) 0.5432(3) 0.163(10) Uani 1 1 d . . . . .
H20A H 0.5495 0.5230 0.5216 0.245 Uiso 1 1 calc R U . . .
H20B H 0.4882 0.4855 0.5423 0.245 Uiso 1 1 calc R U . . .
H20C H 0.5104 0.5622 0.5507 0.245 Uiso 1 1 calc R U . . .
C21 C 0.6107(11) 0.4209(9) 0.5578(5) 0.185(11) Uani 1 1 d . . . . .
H21A H 0.6348 0.4218 0.5367 0.277 Uiso 1 1 calc R U . . .
H21B H 0.6447 0.4053 0.5744 0.277 Uiso 1 1 calc R U . . .
H21C H 0.5693 0.3899 0.5569 0.277 Uiso 1 1 calc R U . . .
C22 C 0.4302(4) 0.6005(5) 0.6747(2) 0.033(2) Uani 1 1 d . . . . .
C23 C 0.4084(5) 0.6431(5) 0.6997(2) 0.039(3) Uani 1 1 d . . . . .
H23A H 0.4334 0.6412 0.7198 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3509(5) 0.6888(5) 0.6964(3) 0.045(3) Uani 1 1 d . . . . .
H24A H 0.3373 0.7176 0.7138 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3147(5) 0.6911(6) 0.6677(3) 0.052(3) Uani 1 1 d . . . . .
H25A H 0.2756 0.7220 0.6650 0.062 Uiso 1 1 calc R U . . .
C26 C 0.3339(5) 0.6498(7) 0.6427(3) 0.059(3) Uani 1 1 d . . . . .
H26A H 0.3082 0.6519 0.6228 0.071 Uiso 1 1 calc R U . . .
C27 C 0.3915(5) 0.6043(5) 0.6461(2) 0.036(2) Uani 1 1 d . . . . .
H27A H 0.4042 0.5755 0.6285 0.043 Uiso 1 1 calc R U . . .
Zn1' Zn 0.31833(7) 0.27325(7) 0.57621(3) 0.0437(4) Uani 1 1 d . . . . .
S1' S 0.22708(15) 0.32519(16) 0.54535(7) 0.0656(9) Uani 1 1 d . . . . .
S2' S 0.28781(17) 0.35379(17) 0.50623(7) 0.0734(10) Uani 1 1 d . . . . .
S3' S 0.37971(17) 0.39061(17) 0.52538(7) 0.0735(10) Uani 1 1 d . . . . .
S4' S 0.42485(14) 0.30858(15) 0.54895(6) 0.0515(7) Uani 1 1 d . . . . .
B1' B 0.4073(6) 0.1872(6) 0.6327(3) 0.042(3) Uani 1 1 d . . . . .
N1' N 0.3669(4) 0.1458(4) 0.60672(18) 0.037(2) Uani 1 1 d . . . . .
N2' N 0.3138(4) 0.1123(5) 0.56269(19) 0.048(2) Uani 1 1 d . . . . .
N3' N 0.3652(4) 0.2526(4) 0.64384(18) 0.041(2) Uani 1 1 d . . . . .
N4' N 0.3039(4) 0.3464(4) 0.64549(19) 0.038(2) Uani 1 1 d . . . . .
N5' N 0.4791(4) 0.2117(4) 0.61704(18) 0.038(2) Uani 1 1 d . . . . .
N6' N 0.5780(5) 0.2110(5) 0.5876(2) 0.051(2) Uani 1 1 d . . . . .
C1' C 0.3296(5) 0.1692(5) 0.5805(2) 0.040(3) Uani 1 1 d . . . . .
C2' C 0.3763(6) 0.0759(6) 0.6044(2) 0.056(3) Uani 1 1 d . . . . .
H2'A H 0.4015 0.0477 0.6192 0.068 Uiso 1 1 calc R U . . .
C3' C 0.3435(6) 0.0560(6) 0.5775(3) 0.053(3) Uani 1 1 d . . . . .
H3'A H 0.3408 0.0106 0.5697 0.063 Uiso 1 1 calc R U . . .
C4' C 0.2672(7) 0.1115(6) 0.5326(2) 0.059(3) Uani 1 1 d . . . . .
C5' C 0.2666(8) 0.0396(7) 0.5189(3) 0.090(4) Uani 1 1 d . . . . .
H5'A H 0.3160 0.0261 0.5133 0.136 Uiso 1 1 calc R U . . .
H5'B H 0.2472 0.0082 0.5351 0.136 Uiso 1 1 calc R U . . .
H5'C H 0.2364 0.0383 0.4994 0.136 Uiso 1 1 calc R U . . .
C6' C 0.3039(6) 0.1596(6) 0.5081(2) 0.066(3) Uani 1 1 d . . . . .
H6'A H 0.3524 0.1427 0.5032 0.100 Uiso 1 1 calc R U . . .
H6'B H 0.2753 0.1614 0.4882 0.100 Uiso 1 1 calc R U . . .
H6'C H 0.3073 0.2053 0.5175 0.100 Uiso 1 1 calc R U . . .
C7' C 0.1928(6) 0.1339(7) 0.5414(3) 0.082(4) Uani 1 1 d . . . . .
H7'A H 0.1622 0.1335 0.5220 0.123 Uiso 1 1 calc R U . . .
H7'B H 0.1727 0.1028 0.5576 0.123 Uiso 1 1 calc R U . . .
H7'C H 0.1946 0.1801 0.5503 0.123 Uiso 1 1 calc R U . . .
C8' C 0.3259(5) 0.2964(6) 0.6244(2) 0.044(3) Uani 1 1 d . . . . .
C9' C 0.3664(5) 0.2770(6) 0.6756(2) 0.045(3) Uani 1 1 d . . . . .
H9'A H 0.3905 0.2567 0.6934 0.054 Uiso 1 1 calc R U . . .
C10' C 0.3273(5) 0.3341(6) 0.6763(2) 0.044(3) Uani 1 1 d . . . . .
H10B H 0.3176 0.3613 0.6948 0.053 Uiso 1 1 calc R U . . .
C11' C 0.2570(5) 0.4064(5) 0.6360(2) 0.048(3) Uani 1 1 d . . . . .
C12' C 0.2931(6) 0.4417(6) 0.6077(2) 0.059(3) Uani 1 1 d . . . . .
H12D H 0.2966 0.4101 0.5894 0.088 Uiso 1 1 calc R U . . .
H12E H 0.2644 0.4814 0.6013 0.088 Uiso 1 1 calc R U . . .
H12F H 0.3416 0.4565 0.6141 0.088 Uiso 1 1 calc R U . . .
C13' C 0.1826(5) 0.3771(6) 0.6274(3) 0.063(3) Uani 1 1 d . . . . .
H13D H 0.1873 0.3463 0.6088 0.094 Uiso 1 1 calc R U . . .
H13E H 0.1634 0.3519 0.6459 0.094 Uiso 1 1 calc R U . . .
H13F H 0.1496 0.4143 0.6218 0.094 Uiso 1 1 calc R U . . .
C14' C 0.2509(6) 0.4537(6) 0.6644(2) 0.067(3) Uani 1 1 d . . . . .
H14D H 0.2274 0.4300 0.6825 0.101 Uiso 1 1 calc R U . . .
H14E H 0.2992 0.4685 0.6711 0.101 Uiso 1 1 calc R U . . .
H14F H 0.2220 0.4934 0.6583 0.101 Uiso 1 1 calc R U . . .
C15' C 0.5117(5) 0.1830(5) 0.5908(2) 0.047(3) Uani 1 1 d . . . . .
C16' C 0.5869(5) 0.2597(6) 0.6109(3) 0.057(3) Uani 1 1 d . . . . .
H16B H 0.6284 0.2873 0.6140 0.069 Uiso 1 1 calc R U . . .
C17' C 0.5259(5) 0.2614(5) 0.6287(2) 0.042(3) Uani 1 1 d . . . . .
H17B H 0.5164 0.2915 0.6462 0.051 Uiso 1 1 calc R U . . .
C18' C 0.6326(6) 0.1943(6) 0.5620(3) 0.066(3) Uani 1 1 d . . . . .
C19' C 0.6454(13) 0.2548(12) 0.5411(6) 0.064(6) Uiso 0.5 1 d . . P A 1
H19D H 0.5992 0.2713 0.5326 0.097 Uiso 0.5 1 calc R U P A 1
H19E H 0.6684 0.2907 0.5539 0.097 Uiso 0.5 1 calc R U P A 1
H19F H 0.6769 0.2421 0.5231 0.097 Uiso 0.5 1 calc R U P A 1
C20' C 0.6943(13) 0.1634(14) 0.5765(6) 0.071(7) Uiso 0.5 1 d . . P A 1
H20D H 0.6791 0.1244 0.5896 0.107 Uiso 0.5 1 calc R U P A 1
H20E H 0.7274 0.1480 0.5595 0.107 Uiso 0.5 1 calc R U P A 1
H20F H 0.7189 0.1967 0.5904 0.107 Uiso 0.5 1 calc R U P A 1
C21' C 0.5914(13) 0.1400(14) 0.5370(6) 0.083(8) Uiso 0.5 1 d . . P A 1
H21D H 0.5492 0.1622 0.5274 0.125 Uiso 0.5 1 calc R U P A 1
H21E H 0.6250 0.1264 0.5199 0.125 Uiso 0.5 1 calc R U P A 1
H21F H 0.5760 0.0998 0.5492 0.125 Uiso 0.5 1 calc R U P A 1
C19A C 0.6068(14) 0.2167(15) 0.5332(6) 0.075(7) Uiso 0.5 1 d . . P A 2
H19G H 0.6416 0.2063 0.5161 0.113 Uiso 0.5 1 calc R U P A 2
H19H H 0.5609 0.1941 0.5285 0.113 Uiso 0.5 1 calc R U P A 2
H19I H 0.5992 0.2660 0.5342 0.113 Uiso 0.5 1 calc R U P A 2
C20A C 0.7067(13) 0.2358(14) 0.5710(6) 0.084(8) Uiso 0.5 1 d . . P A 2
H20G H 0.7254 0.2197 0.5918 0.126 Uiso 0.5 1 calc R U P A 2
H20H H 0.7428 0.2280 0.5541 0.126 Uiso 0.5 1 calc R U P A 2
H20I H 0.6961 0.2846 0.5724 0.126 Uiso 0.5 1 calc R U P A 2
C21A C 0.6525(14) 0.1205(15) 0.5670(6) 0.087(8) Uiso 0.5 1 d . . P A 2
H21G H 0.6700 0.1140 0.5892 0.131 Uiso 0.5 1 calc R U P A 2
H21H H 0.6100 0.0919 0.5634 0.131 Uiso 0.5 1 calc R U P A 2
H21I H 0.6906 0.1078 0.5517 0.131 Uiso 0.5 1 calc R U P A 2
C22' C 0.4236(5) 0.1411(5) 0.6643(2) 0.036(2) Uani 1 1 d . . . . .
C23' C 0.3675(5) 0.1119(5) 0.6814(3) 0.051(3) Uani 1 1 d . . . . .
H23B H 0.3195 0.1188 0.6740 0.061 Uiso 1 1 calc R U . . .
C24' C 0.3785(6) 0.0737(6) 0.7082(3) 0.053(3) Uani 1 1 d . . . . .
H24B H 0.3382 0.0540 0.7190 0.064 Uiso 1 1 calc R U . . .
C25' C 0.4449(7) 0.0631(6) 0.7199(3) 0.065(3) Uani 1 1 d . . . . .
H25B H 0.4519 0.0374 0.7392 0.078 Uiso 1 1 calc R U . . .
C26' C 0.5017(6) 0.0897(7) 0.7038(3) 0.075(4) Uani 1 1 d . . . . .
H26B H 0.5491 0.0818 0.7117 0.090 Uiso 1 1 calc R U . . .
C27' C 0.4921(6) 0.1284(6) 0.6759(3) 0.062(3) Uani 1 1 d . . . . .
H27B H 0.5329 0.1461 0.6648 0.074 Uiso 1 1 calc R U . . .
O1S O 0.5498(8) 0.6881(8) 0.5865(4) 0.175(5) Uiso 1 1 d . . . . .
C2S C 0.5369(16) 0.7553(15) 0.5398(7) 0.215(11) Uiso 1 1 d . . . . .
H2SA H 0.5373 0.8057 0.5405 0.258 Uiso 1 1 calc R U . . .
H2SB H 0.5492 0.7408 0.5175 0.258 Uiso 1 1 calc R U . . .
C4S C 0.4795(17) 0.7189(16) 0.5856(7) 0.241(13) Uiso 1 1 d . . . . .
H4SA H 0.4774 0.7613 0.5985 0.289 Uiso 1 1 calc R U . . .
H4SB H 0.4413 0.6872 0.5930 0.289 Uiso 1 1 calc R U . . .
O2S O 0.5644(16) -0.0053(16) 0.6082(7) 0.329(12) Uiso 1 1 d . . . . .
C1S C 0.5876(15) 0.7292(15) 0.5618(7) 0.213(11) Uiso 1 1 d . . . . .
H1SA H 0.6139 0.7670 0.5723 0.256 Uiso 1 1 calc R U . . .
H1SB H 0.6231 0.7005 0.5501 0.256 Uiso 1 1 calc R U . . .
C5S C 0.5449(18) -0.0441(19) 0.6402(9) 0.272(15) Uiso 1 1 d . . . . .
H5SA H 0.5832 -0.0409 0.6568 0.326 Uiso 1 1 calc R U . . .
H5SB H 0.4980 -0.0297 0.6494 0.326 Uiso 1 1 calc R U . . .
C3S C 0.475(2) 0.733(2) 0.5474(9) 0.294(17) Uiso 1 1 d . . . . .
H3SA H 0.4640 0.6911 0.5354 0.353 Uiso 1 1 calc R U . . .
H3SB H 0.4377 0.7677 0.5425 0.353 Uiso 1 1 calc R U . . .
C6S C 0.542(2) -0.112(2) 0.6248(11) 0.34(2) Uiso 1 1 d . . . . .
H6SA H 0.4989 -0.1168 0.6106 0.413 Uiso 1 1 calc R U . . .
H6SB H 0.5426 -0.1491 0.6409 0.413 Uiso 1 1 calc R U . . .
C8S C 0.636(2) -0.035(2) 0.5955(11) 0.34(2) Uiso 1 1 d . . . . .
H8SA H 0.6430 -0.0277 0.5719 0.405 Uiso 1 1 calc R U . . .
H8SB H 0.6788 -0.0176 0.6075 0.405 Uiso 1 1 calc R U . . .
C7S C 0.620(2) -0.106(2) 0.6034(11) 0.34(2) Uiso 1 1 d . . . . .
H7SA H 0.6600 -0.1255 0.6163 0.406 Uiso 1 1 calc R U . . .
H7SB H 0.6156 -0.1327 0.5831 0.406 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 C8 2.069(10) . ?
Zn1 C1 2.096(10) . ?
Zn1 S4 2.357(3) . ?
Zn1 S1 2.368(3) . ?
S1 S2 2.027(5) . ?
S2 S3 2.031(6) . ?
S3 S4 2.100(5) . ?
B1 N1 1.536(13) . ?
B1 N3 1.577(13) . ?
B1 N5 1.581(13) . ?
B1 C22 1.610(14) . ?
N1 C2 1.375(10) . ?
N1 C1 1.387(11) . ?
N2 C1 1.354(11) . ?
N2 C3 1.392(11) . ?
N2 C4 1.498(12) . ?
N3 C8 1.349(11) . ?
N3 C9 1.386(12) . ?
N4 C8 1.374(11) . ?
N4 C10 1.375(12) . ?
N4 C11 1.494(12) . ?
N5 C15 1.353(11) . ?
N5 C16 1.363(11) . ?
N6 C15 1.328(12) . ?
N6 C17 1.391(12) . ?
N6 C18 1.492(13) . ?
C2 C3 1.325(12) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.495(13) . ?
C4 C6 1.515(14) . ?
C4 C7 1.533(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.311(12) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.490(13) . ?
C11 C13 1.506(14) . ?
C11 C14 1.537(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.330(12) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.500(16) . ?
C18 C20 1.50(2) . ?
C18 C21 1.53(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.385(12) . ?
C22 C23 1.391(12) . ?
C23 C24 1.401(13) . ?
C23 H23A 0.9500 . ?
C24 C25 1.363(13) . ?
C24 H24A 0.9500 . ?
C25 C26 1.361(15) . ?
C25 H25A 0.9500 . ?
C26 C27 1.399(13) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
Zn1' C8' 2.044(10) . ?
Zn1' C1' 2.063(11) . ?
Zn1' S1' 2.351(3) . ?
Zn1' S4' 2.376(3) . ?
S1' S2' 2.047(4) . ?
S2' S3' 2.012(4) . ?
S3' S4' 2.060(4) . ?
B1' N1' 1.539(13) . ?
B1' N5' 1.557(13) . ?
B1' N3' 1.573(14) . ?
B1' C22' 1.615(15) . ?
N1' C1' 1.366(11) . ?
N1' C2' 1.389(13) . ?
N2' C1' 1.369(12) . ?
N2' C3' 1.378(12) . ?
N2' C4' 1.514(12) . ?
N3' C8' 1.385(11) . ?
N3' C9' 1.395(11) . ?
N4' C10' 1.364(11) . ?
N4' C8' 1.375(12) . ?
N4' C11' 1.517(12) . ?
N5' C15' 1.363(12) . ?
N5' C17' 1.391(11) . ?
N6' C15' 1.353(12) . ?
N6' C16' 1.367(13) . ?
N6' C18' 1.498(13) . ?
C2' C3' 1.324(13) . ?
C2' H2'A 0.9500 . ?
C3' H3'A 0.9500 . ?
C4' C7' 1.492(15) . ?
C4' C5' 1.522(16) . ?
C4' C6' 1.542(15) . ?
C5' H5'A 0.9800 . ?
C5' H5'B 0.9800 . ?
C5' H5'C 0.9800 . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C9' C10' 1.336(13) . ?
C9' H9'A 0.9500 . ?
C10' H10B 0.9500 . ?
C11' C14' 1.501(13) . ?
C11' C12' 1.513(13) . ?
C11' C13' 1.537(13) . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C16' C17' 1.348(13) . ?
C16' H16B 0.9500 . ?
C17' H17B 0.9500 . ?
C18' C19A 1.36(3) . ?
C18' C20' 1.43(2) . ?
C18' C19' 1.49(2) . ?
C18' C21A 1.51(3) . ?
C18' C20A 1.64(3) . ?
C18' C21' 1.67(3) . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C19A H19G 0.9800 . ?
C19A H19H 0.9800 . ?
C19A H19I 0.9800 . ?
C20A H20G 0.9800 . ?
C20A H20H 0.9800 . ?
C20A H20I 0.9800 . ?
C21A H21G 0.9800 . ?
C21A H21H 0.9800 . ?
C21A H21I 0.9800 . ?
C22' C23' 1.381(12) . ?
C22' C27' 1.381(13) . ?
C23' C24' 1.355(13) . ?
C23' H23B 0.9500 . ?
C24' C25' 1.338(14) . ?
C24' H24B 0.9500 . ?
C25' C26' 1.351(15) . ?
C25' H25B 0.9500 . ?
C26' C27' 1.393(14) . ?
C26' H26B 0.9500 . ?
C27' H27B 0.9500 . ?
O1S C4S 1.44(3) . ?
O1S C1S 1.48(3) . ?
C2S C3S 1.26(4) . ?
C2S C1S 1.40(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C4S C3S 1.61(4) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C8S 1.55(4) . ?
O2S C5S 1.57(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C5S C6S 1.47(4) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C6S C7S 1.71(5) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C8S C7S 1.46(5) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 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
C8 Zn1 C1 98.8(4) . . ?
C8 Zn1 S4 114.0(2) . . ?
C1 Zn1 S4 111.0(3) . . ?
C8 Zn1 S1 114.6(3) . . ?
C1 Zn1 S1 117.4(3) . . ?
S4 Zn1 S1 101.67(12) . . ?
S2 S1 Zn1 99.26(16) . . ?
S1 S2 S3 103.1(2) . . ?
S2 S3 S4 104.60(18) . . ?
S3 S4 Zn1 98.04(15) . . ?
N1 B1 N3 113.0(7) . . ?
N1 B1 N5 106.1(8) . . ?
N3 B1 N5 104.4(7) . . ?
N1 B1 C22 112.9(7) . . ?
N3 B1 C22 110.3(8) . . ?
N5 B1 C22 109.6(7) . . ?
C2 N1 C1 108.7(8) . . ?
C2 N1 B1 125.3(8) . . ?
C1 N1 B1 125.3(8) . . ?
C1 N2 C3 110.3(8) . . ?
C1 N2 C4 125.0(8) . . ?
C3 N2 C4 124.7(8) . . ?
C8 N3 C9 110.4(8) . . ?
C8 N3 B1 124.7(8) . . ?
C9 N3 B1 123.5(8) . . ?
C8 N4 C10 109.2(7) . . ?
C8 N4 C11 126.4(9) . . ?
C10 N4 C11 124.4(9) . . ?
C15 N5 C16 105.8(8) . . ?
C15 N5 B1 125.4(8) . . ?
C16 N5 B1 128.6(8) . . ?
C15 N6 C17 108.4(8) . . ?
C15 N6 C18 125.9(9) . . ?
C17 N6 C18 125.6(9) . . ?
N2 C1 N1 105.1(7) . . ?
N2 C1 Zn1 137.8(7) . . ?
N1 C1 Zn1 115.8(7) . . ?
C3 C2 N1 109.1(8) . . ?
C3 C2 H2A 125.5 . . ?
N1 C2 H2A 125.5 . . ?
C2 C3 N2 106.8(8) . . ?
C2 C3 H3A 126.6 . . ?
N2 C3 H3A 126.6 . . ?
C5 C4 N2 109.7(8) . . ?
C5 C4 C6 112.6(8) . . ?
N2 C4 C6 108.6(8) . . ?
C5 C4 C7 107.9(9) . . ?
N2 C4 C7 108.3(8) . . ?
C6 C4 C7 109.8(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 N4 104.7(8) . . ?
N3 C8 Zn1 118.4(7) . . ?
N4 C8 Zn1 136.9(7) . . ?
C10 C9 N3 107.0(9) . . ?
C10 C9 H9A 126.5 . . ?
N3 C9 H9A 126.5 . . ?
C9 C10 N4 108.7(9) . . ?
C9 C10 H10A 125.7 . . ?
N4 C10 H10A 125.7 . . ?
C12 C11 N4 109.2(8) . . ?
C12 C11 C13 112.5(9) . . ?
N4 C11 C13 108.1(8) . . ?
C12 C11 C14 109.0(9) . . ?
N4 C11 C14 108.4(8) . . ?
C13 C11 C14 109.6(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 N5 109.4(8) . . ?
C17 C16 N5 110.8(8) . . ?
C17 C16 H16A 124.6 . . ?
N5 C16 H16A 124.6 . . ?
C16 C17 N6 105.5(8) . . ?
C16 C17 H17A 127.2 . . ?
N6 C17 H17A 127.2 . . ?
N6 C18 C19 108.9(9) . . ?
N6 C18 C20 106.7(11) . . ?
C19 C18 C20 111.8(12) . . ?
N6 C18 C21 105.5(11) . . ?
C19 C18 C21 110.9(12) . . ?
C20 C18 C21 112.6(14) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 116.8(8) . . ?
C27 C22 B1 123.5(8) . . ?
C23 C22 B1 119.7(8) . . ?
C22 C23 C24 122.3(9) . . ?
C22 C23 H23A 118.9 . . ?
C24 C23 H23A 118.9 . . ?
C25 C24 C23 118.8(10) . . ?
C25 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
C26 C25 C24 120.7(10) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 C27 120.3(10) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
C22 C27 C26 121.1(9) . . ?
C22 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C8' Zn1' C1' 97.5(4) . . ?
C8' Zn1' S1' 118.7(3) . . ?
C1' Zn1' S1' 123.3(3) . . ?
C8' Zn1' S4' 109.8(3) . . ?
C1' Zn1' S4' 104.2(3) . . ?
S1' Zn1' S4' 102.36(11) . . ?
S2' S1' Zn1' 98.70(15) . . ?
S3' S2' S1' 104.72(17) . . ?
S2' S3' S4' 104.34(18) . . ?
S3' S4' Zn1' 96.61(14) . . ?
N1' B1' N5' 106.9(7) . . ?
N1' B1' N3' 113.2(8) . . ?
N5' B1' N3' 106.9(8) . . ?
N1' B1' C22' 110.9(9) . . ?
N5' B1' C22' 110.4(8) . . ?
N3' B1' C22' 108.4(8) . . ?
C1' N1' C2' 109.9(8) . . ?
C1' N1' B1' 128.5(9) . . ?
C2' N1' B1' 120.7(8) . . ?
C1' N2' C3' 109.5(8) . . ?
C1' N2' C4' 124.8(9) . . ?
C3' N2' C4' 125.7(9) . . ?
C8' N3' C9' 109.9(8) . . ?
C8' N3' B1' 126.8(8) . . ?
C9' N3' B1' 123.2(8) . . ?
C10' N4' C8' 111.7(8) . . ?
C10' N4' C11' 124.1(8) . . ?
C8' N4' C11' 124.2(8) . . ?
C15' N5' C17' 106.8(8) . . ?
C15' N5' B1' 125.5(8) . . ?
C17' N5' B1' 127.4(8) . . ?
C15' N6' C16' 109.1(8) . . ?
C15' N6' C18' 126.2(10) . . ?
C16' N6' C18' 124.6(10) . . ?
N1' C1' N2' 105.0(8) . . ?
N1' C1' Zn1' 116.9(7) . . ?
N2' C1' Zn1' 138.0(7) . . ?
C3' C2' N1' 107.1(10) . . ?
C3' C2' H2'A 126.5 . . ?
N1' C2' H2'A 126.5 . . ?
C2' C3' N2' 108.5(10) . . ?
C2' C3' H3'A 125.7 . . ?
N2' C3' H3'A 125.7 . . ?
C7' C4' N2' 109.0(9) . . ?
C7' C4' C5' 111.0(10) . . ?
N2' C4' C5' 108.6(9) . . ?
C7' C4' C6' 112.7(10) . . ?
N2' C4' C6' 106.2(8) . . ?
C5' C4' C6' 109.2(9) . . ?
C4' C5' H5'A 109.5 . . ?
C4' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
C4' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
C4' C6' H6'A 109.5 . . ?
C4' C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
C4' C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C4' C7' H7'A 109.5 . . ?
C4' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
C4' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
N4' C8' N3' 103.4(8) . . ?
N4' C8' Zn1' 139.0(7) . . ?
N3' C8' Zn1' 117.5(7) . . ?
C10' C9' N3' 107.5(8) . . ?
C10' C9' H9'A 126.3 . . ?
N3' C9' H9'A 126.3 . . ?
C9' C10' N4' 107.5(9) . . ?
C9' C10' H10B 126.2 . . ?
N4' C10' H10B 126.2 . . ?
C14' C11' C12' 110.6(9) . . ?
C14' C11' N4' 108.9(8) . . ?
C12' C11' N4' 107.6(7) . . ?
C14' C11' C13' 110.2(8) . . ?
C12' C11' C13' 112.9(9) . . ?
N4' C11' C13' 106.4(8) . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11' C13' H13D 109.5 . . ?
C11' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C11' C14' H14D 109.5 . . ?
C11' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C11' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
N6' C15' N5' 108.1(9) . . ?
C17' C16' N6' 107.4(9) . . ?
C17' C16' H16B 126.3 . . ?
N6' C16' H16B 126.3 . . ?
C16' C17' N5' 108.5(9) . . ?
C16' C17' H17B 125.8 . . ?
N5' C17' H17B 125.8 . . ?
C20' C18' C19' 117.0(16) . . ?
C19A C18' N6' 108.0(13) . . ?
C20' C18' N6' 109.9(12) . . ?
C19' C18' N6' 110.0(12) . . ?
C19A C18' C21A 121.2(18) . . ?
N6' C18' C21A 106.3(13) . . ?
C19A C18' C20A 109.3(17) . . ?
N6' C18' C20A 107.3(12) . . ?
C21A C18' C20A 104.0(15) . . ?
C20' C18' C21' 110.7(16) . . ?
C19' C18' C21' 103.0(15) . . ?
N6' C18' C21' 105.6(12) . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18' C20' H20D 109.5 . . ?
C18' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C18' C21' H21D 109.5 . . ?
C18' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C18' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C18' C19A H19G 109.5 . . ?
C18' C19A H19H 109.5 . . ?
H19G C19A H19H 109.5 . . ?
C18' C19A H19I 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 109.5 . . ?
C18' C20A H20G 109.5 . . ?
C18' C20A H20H 109.5 . . ?
H20G C20A H20H 109.5 . . ?
C18' C20A H20I 109.5 . . ?
H20G C20A H20I 109.5 . . ?
H20H C20A H20I 109.5 . . ?
C18' C21A H21G 109.5 . . ?
C18' C21A H21H 109.5 . . ?
H21G C21A H21H 109.5 . . ?
C18' C21A H21I 109.5 . . ?
H21G C21A H21I 109.5 . . ?
H21H C21A H21I 109.5 . . ?
C23' C22' C27' 116.1(9) . . ?
C23' C22' B1' 120.3(8) . . ?
C27' C22' B1' 123.6(9) . . ?
C24' C23' C22' 122.4(9) . . ?
C24' C23' H23B 118.8 . . ?
C22' C23' H23B 118.8 . . ?
C25' C24' C23' 121.3(10) . . ?
C25' C24' H24B 119.4 . . ?
C23' C24' H24B 119.4 . . ?
C24' C25' C26' 118.7(10) . . ?
C24' C25' H25B 120.7 . . ?
C26' C25' H25B 120.7 . . ?
C25' C26' C27' 121.3(10) . . ?
C25' C26' H26B 119.4 . . ?
C27' C26' H26B 119.4 . . ?
C22' C27' C26' 120.2(10) . . ?
C22' C27' H27B 119.9 . . ?
C26' C27' H27B 119.9 . . ?
C4S O1S C1S 101(2) . . ?
C3S C2S C1S 109(3) . . ?
C3S C2S H2SA 110.0 . . ?
C1S C2S H2SA 110.0 . . ?
C3S C2S H2SB 110.0 . . ?
C1S C2S H2SB 110.0 . . ?
H2SA C2S H2SB 108.3 . . ?
O1S C4S C3S 98(2) . . ?
O1S C4S H4SA 112.1 . . ?
C3S C4S H4SA 112.1 . . ?
O1S C4S H4SB 112.1 . . ?
C3S C4S H4SB 112.1 . . ?
H4SA C4S H4SB 109.8 . . ?
C8S O2S C5S 108(3) . . ?
C2S C1S O1S 109(2) . . ?
C2S C1S H1SA 109.8 . . ?
O1S C1S H1SA 109.8 . . ?
C2S C1S H1SB 109.8 . . ?
O1S C1S H1SB 109.8 . . ?
H1SA C1S H1SB 108.3 . . ?
C6S C5S O2S 95(3) . . ?
C6S C5S H5SA 112.7 . . ?
O2S C5S H5SA 112.7 . . ?
C6S C5S H5SB 112.7 . . ?
O2S C5S H5SB 112.7 . . ?
H5SA C5S H5SB 110.2 . . ?
C2S C3S C4S 105(3) . . ?
C2S C3S H3SA 110.7 . . ?
C4S C3S H3SA 110.7 . . ?
C2S C3S H3SB 110.7 . . ?
C4S C3S H3SB 110.7 . . ?
H3SA C3S H3SB 108.8 . . ?
C5S C6S C7S 97(3) . . ?
C5S C6S H6SA 112.3 . . ?
C7S C6S H6SA 112.3 . . ?
C5S C6S H6SB 112.3 . . ?
C7S C6S H6SB 112.3 . . ?
H6SA C6S H6SB 109.9 . . ?
C7S C8S O2S 96(4) . . ?
C7S C8S H8SA 112.6 . . ?
O2S C8S H8SA 112.6 . . ?
C7S C8S H8SB 112.5 . . ?
O2S C8S H8SB 112.6 . . ?
H8SA C8S H8SB 110.1 . . ?
C8S C7S C6S 111(4) . . ?
C8S C7S H7SA 109.5 . . ?
C6S C7S H7SA 109.5 . . ?
C8S C7S H7SB 109.5 . . ?
C6S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 108.1 . . ?

_refine_diff_density_max         0.592
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.086


# SQUEEZE RESULTS (Version = 150216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 131 37 ' '
2 0.000 0.500 0.500 131 37 ' '
3 0.500 0.500 0.000 131 37 ' '
4 0.500 1.000 0.500 131 37 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Solvent THF molecule (C4H8O, 40 electron) is highly disordered 
aound an inversion center and was treated by SQUEEZE.
;


# start Validation Reply Form
_vrf_THETM01_cu_tjs49_0m_a_sq    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals of this compound form a very tiny needles. 
Additionally in the crystal structure there are a lot of disordered
terminal groups and THF solvent molecules. Some of them were 
treated by SQUEEZE. X-ray diffraction at high angles is very weak. 
Even using a strong Cu Incoatec I\mS source diffraction were could 
be collected only up to 100 degrees. The structure was determined 
not precisely, but even such X-ray diffraction structure provides
a clear evidence for the chemical results discussed 
in the manuscript.
;
_vrf_PLAT213_cu_tjs49_0m_a_sq    
;
PROBLEM: Atom C20             has ADP max/min Ratio .....        4.6 prolat
RESPONSE: In the crystal structure there are a lot of disordered
terminal groups and THF solvent molecules. Thermal parameters for 
some atoms are elongated.  
;
_vrf_PLAT341_cu_tjs49_0m_a_sq    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0211 Ang.  
RESPONSE: Crystals of this compound form a very tiny needles. 
Additionally in the crystal structure there are a lot of disordered
terminal groups and THF solvent molecules. Some of them were 
treated by SQUEEZE. X-ray diffraction at high angles is very weak. 
Even using a strong Cu Incoatec I\mS source diffraction were could 
be collected only up to 100 degrees. The structure was determined 
not precisely, but even such X-ray diffraction structure provides
a clear evidence for the chemical results discussed 
in the manuscript.
;
_vrf_PLAT360_cu_tjs49_0m_a_sq    
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C2S      - C3S      .       1.27 Ang.  
RESPONSE: In the crystal structure there are a lot of disordered
terminal groups and solvent THF molecules. The C2s-C3s is a C-C bond
in solvent THF molecule. Thermal parameters for these atoms are 
singificantly. The gven distance doesn't correspond the distance 
between the real positions of the C atoms.  
;
# end Validation Reply Form





