# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_tmhs10pq
_database_code_depnum_ccdc_archive 'CCDC 1432367'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2015-11-30 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            'C48 H76 B2 N12 S6 Zn2'
_chemical_formula_weight         1165.92

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

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   13.3984(11)
_cell_length_b                   13.3984(11)
_cell_length_c                   27.542(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4281.9(8)
_cell_formula_units_Z            3
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7604
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      30.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             1842
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.104
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22244
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         32.771
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             3358
_reflns_number_gt                2288
_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)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3358
_refine_ls_number_parameters     113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
Zn Zn 0.6667 0.3333 0.04342(2) 0.01996(9) Uani 1 3 d S T P . .
B B 0.6667 0.3333 0.18028(11) 0.0199(6) Uani 1 3 d S T P . .
H2 H 0.6667 0.3333 0.2198(11) 0.016(7) Uiso 1 3 d S . P . .
S1 S 0.51058(3) 0.33989(4) 0.08239(2) 0.01957(10) Uani 1 1 d . . . . .
N2 N 0.60894(12) 0.55390(12) 0.12584(5) 0.0199(3) Uani 1 1 d . . . . .
N1 N 0.64194(11) 0.43005(12) 0.16436(5) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.58919(14) 0.44381(14) 0.12514(6) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.69371(14) 0.53257(15) 0.18989(6) 0.0216(3) Uani 1 1 d . . . . .
H2A H 0.7360 0.5467 0.2192 0.026 Uiso 1 1 calc R U . . .
C3 C 0.67429(14) 0.60822(15) 0.16643(6) 0.0227(3) Uani 1 1 d . . . . .
H3A H 0.7007 0.6856 0.1759 0.027 Uiso 1 1 calc R U . . .
C4 C 0.57381(15) 0.61147(15) 0.08798(6) 0.0242(4) Uani 1 1 d . . . . .
C5 C 0.61993(19) 0.73681(17) 0.10245(7) 0.0351(5) Uani 1 1 d . . . . .
H5A H 0.5867 0.7398 0.1337 0.053 Uiso 1 1 calc R U . . .
H5B H 0.5987 0.7753 0.0776 0.053 Uiso 1 1 calc R U . . .
H5C H 0.7040 0.7759 0.1053 0.053 Uiso 1 1 calc R U . . .
C6 C 0.62858(17) 0.61008(16) 0.03941(6) 0.0287(4) Uani 1 1 d . . . . .
H6A H 0.7126 0.6504 0.0429 0.043 Uiso 1 1 calc R U . . .
H6B H 0.6074 0.6488 0.0147 0.043 Uiso 1 1 calc R U . . .
H6C H 0.6008 0.5302 0.0295 0.043 Uiso 1 1 calc R U . . .
C7 C 0.44310(16) 0.55100(17) 0.08535(7) 0.0312(4) Uani 1 1 d . . . . .
H7A H 0.4124 0.5565 0.1169 0.047 Uiso 1 1 calc R U . . .
H7B H 0.4125 0.4697 0.0770 0.047 Uiso 1 1 calc R U . . .
H7C H 0.4201 0.5878 0.0604 0.047 Uiso 1 1 calc R U . . .
C11 C 0.88222(19) 0.9297(2) -0.00003(8) 0.0440(5) Uani 1 1 d . . . . .
H11A H 0.8009 0.8812 -0.0001 0.053 Uiso 1 1 calc R U . . .
H1 H 0.6667 0.3333 -0.0101(11) 0.030(9) Uiso 1 3 d S . 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
Zn H1 1.47(3) . ?
Zn S1 2.3910(5) 2_655 ?
Zn S1 2.3910(5) 3_665 ?
Zn S1 2.3909(5) . ?
B N1 1.5526(16) 3_665 ?
B N1 1.5526(16) 2_655 ?
B N1 1.5526(16) . ?
S1 C1 1.7228(16) . ?
N2 C1 1.362(2) . ?
N2 C3 1.382(2) . ?
N2 C4 1.506(2) . ?
N1 C1 1.3531(19) . ?
N1 C2 1.382(2) . ?
C2 C3 1.333(2) . ?
C4 C7 1.520(2) . ?
C4 C5 1.524(3) . ?
C4 C6 1.530(2) . ?
C11 C11 1.375(2) 11_565 ?
C11 C11 1.375(2) 12_655 ?

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
H1 Zn S1 116.667(12) . 2_655 ?
H1 Zn S1 116.667(12) . 3_665 ?
S1 Zn S1 101.410(15) 2_655 3_665 ?
H1 Zn S1 116.667(12) . . ?
S1 Zn S1 101.413(15) 2_655 . ?
S1 Zn S1 101.413(15) 3_665 . ?
N1 B N1 112.36(11) 3_665 2_655 ?
N1 B N1 112.35(11) 3_665 . ?
N1 B N1 112.35(11) 2_655 . ?
C1 S1 Zn 98.28(5) . . ?
C1 N2 C3 108.10(13) . . ?
C1 N2 C4 127.12(13) . . ?
C3 N2 C4 124.66(14) . . ?
C1 N1 C2 107.91(13) . . ?
C1 N1 B 133.09(15) . . ?
C2 N1 B 118.39(14) . . ?
N1 C1 N2 107.71(14) . . ?
N1 C1 S1 125.84(12) . . ?
N2 C1 S1 126.45(12) . . ?
C3 C2 N1 108.51(14) . . ?
C2 C3 N2 107.76(15) . . ?
N2 C4 C7 109.39(14) . . ?
N2 C4 C5 108.96(14) . . ?
C7 C4 C5 108.91(15) . . ?
N2 C4 C6 108.94(14) . . ?
C7 C4 C6 112.56(15) . . ?
C5 C4 C6 108.02(15) . . ?
C11 C11 C11 119.998(3) 11_565 12_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 B N1 C1 94.13(16) 3_665 . . . ?
N1 B N1 C1 -33.7(3) 2_655 . . . ?
N1 B N1 C2 -75.7(3) 3_665 . . . ?
N1 B N1 C2 156.42(16) 2_655 . . . ?
C2 N1 C1 N2 0.72(17) . . . . ?
B N1 C1 N2 -169.90(14) . . . . ?
C2 N1 C1 S1 -178.91(12) . . . . ?
B N1 C1 S1 10.5(2) . . . . ?
C3 N2 C1 N1 -0.42(17) . . . . ?
C4 N2 C1 N1 175.84(14) . . . . ?
C3 N2 C1 S1 179.21(12) . . . . ?
C4 N2 C1 S1 -4.5(2) . . . . ?
Zn S1 C1 N1 -71.31(14) . . . . ?
Zn S1 C1 N2 109.12(14) . . . . ?
C1 N1 C2 C3 -0.76(18) . . . . ?
B N1 C2 C3 171.46(14) . . . . ?
N1 C2 C3 N2 0.49(18) . . . . ?
C1 N2 C3 C2 -0.05(18) . . . . ?
C4 N2 C3 C2 -176.43(15) . . . . ?
C1 N2 C4 C7 64.3(2) . . . . ?
C3 N2 C4 C7 -120.04(17) . . . . ?
C1 N2 C4 C5 -176.76(16) . . . . ?
C3 N2 C4 C5 -1.1(2) . . . . ?
C1 N2 C4 C6 -59.1(2) . . . . ?
C3 N2 C4 C6 116.54(17) . . . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_tmznes10-srpq
_database_code_depnum_ccdc_archive 'CCDC 1432368'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2015-11-30 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            'C41 H57 B N6 S3 Zn'
_chemical_formula_weight         806.28

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

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.4730(14)
_cell_length_b                   13.4730(14)
_cell_length_c                   67.359(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10589(2)
_cell_formula_units_Z            12
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9812
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      30.69

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             5136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.916
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5741
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37365
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -88
_diffrn_reflns_limit_l_max       88
_diffrn_reflns_theta_min         3.024
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.931
_reflns_number_total             2775
_reflns_number_gt                2234
_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)+(0.0963P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2775
_refine_ls_number_parameters     121
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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 10 0 ' '
2 -0.333 0.333 0.083 374 53 ' '
3 0.000 0.000 0.250 378 54 ' '
4 0.333 0.667 0.417 374 53 ' '
5 0.000 0.000 0.500 10 0 ' '
6 -0.333 0.333 0.583 375 53 ' '
7 0.000 1.000 0.750 378 54 ' '
8 0.333 0.667 0.917 375 53 ' '
9 0.333 0.667 0.167 10 0 ' '
10 0.333 0.667 0.667 10 0 ' '
11 0.667 0.333 0.333 10 0 ' '
12 0.667 0.333 0.833 10 0 ' '
_platon_squeeze_details          
;The unit cell contains 3 benzene molecules which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.
See: (a) A.L.Spek (2005) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrect, The Neterhlands.
(b) A.L.Spek, J.Appl.Cryst. 2003, 36, 7-13.
;


# start Validation Reply Form
_vrf_CHEMW03_tmznes10-srpq       
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The unit cell contains 3 benzene molecules which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.
See: (a) A.L.Spek (2005) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrect, The Neterhlands.
(b) A.L.Spek, J.Appl.Cryst. 2003, 36, 7-13.
;

_vrf_PLAT041_tmznes10-srpq       
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: The unit cell contains 3 benzene molecules which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.
See: (a) A.L.Spek (2005) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrect, The Neterhlands.
(b) A.L.Spek, J.Appl.Cryst. 2003, 36, 7-13.
;

# end Validation Reply Form

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
Zn Zn 1.0000 1.0000 0.11479(2) 0.02951(16) Uani 1 3 d S T P . .
B B 1.0000 1.0000 0.17128(6) 0.0355(8) Uani 1 3 d S T P . .
H H 1.0000 1.0000 0.1890(5) 0.025(10) Uiso 1 3 d S . P . .
S1 S 0.83680(4) 0.84489(4) 0.13144(2) 0.03087(16) Uani 1 1 d . . . . .
N1 N 0.88025(15) 0.97714(15) 0.16486(2) 0.0344(4) Uani 1 1 d . . . . .
N2 N 0.72235(14) 0.94213(14) 0.14946(3) 0.0345(4) Uani 1 1 d . . . . .
C11 C 0.81301(17) 0.92374(17) 0.14898(3) 0.0313(4) Uani 1 1 d . . . . .
C12 C 0.83000(19) 1.02861(18) 0.17542(3) 0.0398(5) Uani 1 1 d . . . . .
H12A H 0.8580 1.0700 0.1871 0.048 Uiso 1 1 calc R U . . .
C13 C 0.7348(2) 1.00884(19) 0.16600(3) 0.0400(5) Uani 1 1 d . . . . .
H13A H 0.6855 1.0350 0.1698 0.048 Uiso 1 1 calc R U . . .
C14 C 0.62916(18) 0.90659(19) 0.13414(3) 0.0396(5) Uani 1 1 d . . . . .
C15 C 0.5510(2) 0.9536(3) 0.14042(5) 0.0567(7) Uani 1 1 d . . . . .
H15A H 0.5956 1.0354 0.1417 0.085 Uiso 1 1 calc R U . . .
H15B H 0.5156 0.9205 0.1529 0.085 Uiso 1 1 calc R U . . .
H15C H 0.4927 0.9342 0.1305 0.085 Uiso 1 1 calc R U . . .
C16 C 0.5583(2) 0.7763(2) 0.13336(4) 0.0503(6) Uani 1 1 d . . . . .
H16A H 0.6076 0.7456 0.1305 0.075 Uiso 1 1 calc R U . . .
H16B H 0.5013 0.7535 0.1231 0.075 Uiso 1 1 calc R U . . .
H16C H 0.5215 0.7476 0.1459 0.075 Uiso 1 1 calc R U . . .
C17 C 0.6821(2) 0.9584(3) 0.11429(4) 0.0538(6) Uani 1 1 d . . . . .
H17A H 0.7254 0.9243 0.1095 0.081 Uiso 1 1 calc R U . . .
H17B H 0.7319 1.0395 0.1158 0.081 Uiso 1 1 calc R U . . .
H17C H 0.6226 0.9442 0.1050 0.081 Uiso 1 1 calc R U . . .
C1 C 1.000(2) 1.015(2) 0.08529(8) 0.039(3) Uani 0.3333 1 d D . P A -1
H1A H 1.0777 1.0487 0.0804 0.047 Uiso 0.3333 1 calc R U P A -1
H1B H 0.9557 0.9391 0.0795 0.047 Uiso 0.3333 1 calc R U P A -1
C2 C 0.9501(8) 1.0865(8) 0.07871(10) 0.0547(19) Uani 0.3333 1 d D . P A -1
H2A H 0.9684 1.1065 0.0650 0.082 Uiso 0.3333 1 calc R U P A -1
H2B H 0.9816 1.1551 0.0866 0.082 Uiso 0.3333 1 calc R U P A -1
H2C H 0.8684 1.0442 0.0803 0.082 Uiso 0.3333 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
Zn C1 1.997(5) . ?
Zn S1 2.4217(5) 3_675 ?
Zn S1 2.4217(5) 2_765 ?
Zn S1 2.4217(5) . ?
B N1 1.545(2) . ?
B N1 1.545(2) 3_675 ?
B N1 1.545(2) 2_765 ?
S1 C11 1.723(2) . ?
N1 C11 1.353(3) . ?
N1 C12 1.384(3) . ?
N2 C11 1.363(3) . ?
N2 C13 1.388(3) . ?
N2 C14 1.506(3) . ?
C12 C13 1.333(3) . ?
C14 C17 1.511(3) . ?
C14 C16 1.523(3) . ?
C14 C15 1.535(3) . ?
C1 C2 1.4900(10) . ?

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 Zn S1 111.8(4) . 3_675 ?
C1 Zn S1 120.7(5) . 2_765 ?
S1 Zn S1 100.277(17) 3_675 2_765 ?
C1 Zn S1 120.0(8) . . ?
S1 Zn S1 100.276(17) 3_675 . ?
S1 Zn S1 100.277(17) 2_765 . ?
N1 B N1 112.50(13) . 3_675 ?
N1 B N1 112.50(13) . 2_765 ?
N1 B N1 112.49(13) 3_675 2_765 ?
C11 S1 Zn 98.86(7) . . ?
C11 N1 C12 107.92(18) . . ?
C11 N1 B 132.98(19) . . ?
C12 N1 B 118.69(18) . . ?
C11 N2 C13 107.92(18) . . ?
C11 N2 C14 127.33(17) . . ?
C13 N2 C14 124.56(18) . . ?
N1 C11 N2 107.89(17) . . ?
N1 C11 S1 126.06(15) . . ?
N2 C11 S1 126.04(16) . . ?
C13 C12 N1 108.56(19) . . ?
C12 C13 N2 107.69(19) . . ?
N2 C14 C17 109.47(19) . . ?
N2 C14 C16 109.41(18) . . ?
C17 C14 C16 112.4(2) . . ?
N2 C14 C15 108.36(19) . . ?
C17 C14 C15 108.4(2) . . ?
C16 C14 C15 108.7(2) . . ?
C2 C1 Zn 112.7(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
N1 B N1 C11 95.5(2) 3_675 . . . ?
N1 B N1 C11 -32.8(3) 2_765 . . . ?
N1 B N1 C12 -76.2(3) 3_675 . . . ?
N1 B N1 C12 155.5(2) 2_765 . . . ?
C12 N1 C11 N2 0.5(2) . . . . ?
B N1 C11 N2 -171.84(18) . . . . ?
C12 N1 C11 S1 -178.75(15) . . . . ?
B N1 C11 S1 8.9(3) . . . . ?
C13 N2 C11 N1 0.2(2) . . . . ?
C14 N2 C11 N1 175.40(17) . . . . ?
C13 N2 C11 S1 179.47(15) . . . . ?
C14 N2 C11 S1 -5.4(3) . . . . ?
Zn S1 C11 N1 -70.92(17) . . . . ?
Zn S1 C11 N2 109.98(17) . . . . ?
C11 N1 C12 C13 -1.1(2) . . . . ?
B N1 C12 C13 172.55(18) . . . . ?
N1 C12 C13 N2 1.2(2) . . . . ?
C11 N2 C13 C12 -0.9(2) . . . . ?
C14 N2 C13 C12 -176.22(18) . . . . ?
C11 N2 C14 C17 -58.0(3) . . . . ?
C13 N2 C14 C17 116.5(2) . . . . ?
C11 N2 C14 C16 65.6(3) . . . . ?
C13 N2 C14 C16 -120.0(2) . . . . ?
C11 N2 C14 C15 -176.0(2) . . . . ?
C13 N2 C14 C15 -1.6(3) . . . . ?

_refine_diff_density_max         0.726
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_pq
_database_code_depnum_ccdc_archive 'CCDC 1432369'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2015-11-30 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            'C34 H47 B N6 O2 S3 Zn'
_chemical_formula_weight         744.13

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.3568(8)
_cell_length_b                   19.5721(15)
_cell_length_c                   10.5278(11)
_cell_angle_alpha                90
_cell_angle_beta                 119.4240(10)
_cell_angle_gamma                90
_cell_volume                     1858.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      30.18

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.868
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30599
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.081
_diffrn_reflns_theta_max         30.974
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11621
_reflns_number_gt                8983
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    1.000

_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          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.004(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11621
_refine_ls_number_parameters     442
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
Zn Zn 0.96991(4) 0.94774(2) 0.43948(4) 0.01944(10) Uani 1 1 d . . . . .
B B 0.9507(5) 0.9755(2) 0.1001(5) 0.0202(9) Uani 1 1 d . . . . .
H2 H 0.938(4) 0.9839(19) -0.008(4) 0.023(11) Uiso 1 1 d . . . . .
O1 O 0.9825(3) 0.92456(14) 0.6245(3) 0.0275(7) Uani 1 1 d . . . . .
O2 O 1.0098(4) 1.03550(16) 0.6789(3) 0.0383(8) Uani 1 1 d . . . . .
S1 S 0.84042(11) 1.04701(5) 0.33057(11) 0.0219(2) Uani 1 1 d . . . . .
S2 S 1.20599(10) 0.95814(5) 0.46397(10) 0.0204(2) Uani 1 1 d . . . . .
S3 S 0.84505(11) 0.85794(5) 0.27458(11) 0.0212(2) Uani 1 1 d . . . . .
N11 N 0.7908(3) 0.98942(16) 0.0720(3) 0.0197(7) Uani 1 1 d . . . . .
N12 N 0.5866(3) 1.01405(16) 0.0770(3) 0.0199(7) Uani 1 1 d . . . . .
N21 N 1.0664(3) 1.02755(16) 0.2043(3) 0.0188(7) Uani 1 1 d . . . . .
N22 N 1.2386(3) 1.08832(16) 0.3834(3) 0.0195(7) Uani 1 1 d . . . . .
N31 N 1.0028(3) 0.90057(16) 0.1433(3) 0.0188(7) Uani 1 1 d . . . . .
N32 N 1.0504(3) 0.79420(15) 0.2195(3) 0.0195(7) Uani 1 1 d . . . . .
C11 C 0.7374(4) 1.01605(18) 0.1553(4) 0.0185(8) Uani 1 1 d . . . . .
C12 C 0.6722(4) 0.97110(19) -0.0604(4) 0.0226(8) Uani 1 1 d . . . . .
H12A H 0.6784 0.9513 -0.1396 0.027 Uiso 1 1 calc R U . . .
C13 C 0.5471(4) 0.9858(2) -0.0592(4) 0.0219(8) Uani 1 1 d . . . . .
H13A H 0.4491 0.9784 -0.1366 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4782(4) 1.0333(2) 0.1269(4) 0.0240(9) Uani 1 1 d . . . . .
C15 C 0.3217(4) 1.0216(2) 0.0011(5) 0.0307(10) Uani 1 1 d . . . . .
H15A H 0.3091 0.9732 -0.0268 0.046 Uiso 1 1 calc R U . . .
H15B H 0.3059 1.0496 -0.0825 0.046 Uiso 1 1 calc R U . . .
H15C H 0.2495 1.0343 0.0316 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5033(5) 0.9869(2) 0.2536(5) 0.0299(9) Uani 1 1 d . . . . .
H16A H 0.4929 0.9390 0.2225 0.045 Uiso 1 1 calc R U . . .
H16B H 0.4300 0.9974 0.2839 0.045 Uiso 1 1 calc R U . . .
H16C H 0.6033 0.9944 0.3356 0.045 Uiso 1 1 calc R U . . .
C17 C 0.4959(5) 1.1085(2) 0.1690(5) 0.0330(10) Uani 1 1 d . . . . .
H17A H 0.4669 1.1366 0.0820 0.049 Uiso 1 1 calc R U . . .
H17B H 0.5996 1.1177 0.2408 0.049 Uiso 1 1 calc R U . . .
H17C H 0.4325 1.1195 0.2111 0.049 Uiso 1 1 calc R U . . .
C21 C 1.1684(4) 1.02631(19) 0.3483(4) 0.0187(8) Uani 1 1 d . . . . .
C22 C 1.0732(5) 1.0915(2) 0.1509(4) 0.0225(8) Uani 1 1 d . . . . .
H22A H 1.0134 1.1065 0.0531 0.027 Uiso 1 1 calc R U . . .
C23 C 1.1772(4) 1.1283(2) 0.2590(4) 0.0240(9) Uani 1 1 d . . . . .
H23A H 1.2044 1.1739 0.2521 0.029 Uiso 1 1 calc R U . . .
C24 C 1.3555(5) 1.1123(2) 0.5320(4) 0.0249(9) Uani 1 1 d . . . . .
C25 C 1.4917(4) 1.0668(2) 0.5858(5) 0.0259(9) Uani 1 1 d . . . . .
H25A H 1.4643 1.0194 0.5912 0.039 Uiso 1 1 calc R U . . .
H25B H 1.5678 1.0819 0.6827 0.039 Uiso 1 1 calc R U . . .
H25C H 1.5308 1.0697 0.5179 0.039 Uiso 1 1 calc R U . . .
C26 C 1.3980(5) 1.1856(2) 0.5186(5) 0.0321(10) Uani 1 1 d . . . . .
H26A H 1.3104 1.2150 0.4828 0.048 Uiso 1 1 calc R U . . .
H26B H 1.4363 1.1870 0.4501 0.048 Uiso 1 1 calc R U . . .
H26C H 1.4744 1.2018 0.6144 0.048 Uiso 1 1 calc R U . . .
C27 C 1.2886(5) 1.1115(2) 0.6323(5) 0.0305(10) Uani 1 1 d . . . . .
H27A H 1.2022 1.1419 0.5930 0.046 Uiso 1 1 calc R U . . .
H27B H 1.3625 1.1273 0.7296 0.046 Uiso 1 1 calc R U . . .
H27C H 1.2578 1.0649 0.6389 0.046 Uiso 1 1 calc R U . . .
C31 C 0.9685(4) 0.85041(19) 0.2106(4) 0.0190(8) Uani 1 1 d . . . . .
C32 C 1.1096(4) 0.8755(2) 0.1135(4) 0.0238(8) Uani 1 1 d . . . . .
H32A H 1.1547 0.9001 0.0678 0.029 Uiso 1 1 calc R U . . .
C33 C 1.1391(4) 0.8105(2) 0.1596(4) 0.0238(9) Uani 1 1 d . . . . .
H33A H 1.2083 0.7812 0.1525 0.029 Uiso 1 1 calc R U . . .
C34 C 1.0429(4) 0.72455(19) 0.2749(4) 0.0226(8) Uani 1 1 d . . . . .
C35 C 1.0822(5) 0.7286(2) 0.4345(4) 0.0336(10) Uani 1 1 d . . . . .
H35A H 1.1803 0.7495 0.4916 0.050 Uiso 1 1 calc R U . . .
H35B H 1.0835 0.6825 0.4714 0.050 Uiso 1 1 calc R U . . .
H35C H 1.0082 0.7564 0.4432 0.050 Uiso 1 1 calc R U . . .
C36 C 0.8876(5) 0.6952(2) 0.1789(5) 0.0276(9) Uani 1 1 d . . . . .
H36A H 0.8144 0.7241 0.1867 0.041 Uiso 1 1 calc R U . . .
H36B H 0.8829 0.6488 0.2113 0.041 Uiso 1 1 calc R U . . .
H36C H 0.8659 0.6940 0.0772 0.041 Uiso 1 1 calc R U . . .
C37 C 1.1560(5) 0.6780(2) 0.2647(5) 0.0340(11) Uani 1 1 d . . . . .
H37A H 1.2560 0.6963 0.3261 0.051 Uiso 1 1 calc R U . . .
H37B H 1.1348 0.6759 0.1632 0.051 Uiso 1 1 calc R U . . .
H37C H 1.1498 0.6320 0.2981 0.051 Uiso 1 1 calc R U . . .
C41 C 0.9937(5) 0.9764(2) 0.7022(5) 0.0292(10) Uani 1 1 d . . . . .
H1 H 0.985(4) 0.967(2) 0.786(4) 0.025(11) Uiso 1 1 d . . . . .
C51 C 1.6159(6) 0.7966(2) 0.8010(6) 0.0424(13) Uani 1 1 d . . . . .
H51A H 1.5953 0.7742 0.8690 0.051 Uiso 1 1 calc R U . . .
C52 C 1.5023(6) 0.8219(3) 0.6734(7) 0.0486(14) Uani 1 1 d . . . . .
H52A H 1.4028 0.8167 0.6533 0.058 Uiso 1 1 calc R U . . .
C53 C 1.5311(5) 0.8548(3) 0.5733(6) 0.0436(12) Uani 1 1 d . . . . .
H53A H 1.4520 0.8724 0.4852 0.052 Uiso 1 1 calc R U . . .
C54 C 1.6755(5) 0.8617(2) 0.6032(5) 0.0370(11) Uani 1 1 d . . . . .
H54A H 1.6968 0.8840 0.5355 0.044 Uiso 1 1 calc R U . . .
C55 C 1.7888(5) 0.8362(2) 0.7309(5) 0.0314(10) Uani 1 1 d . . . . .
H55A H 1.8883 0.8410 0.7507 0.038 Uiso 1 1 calc R U . . .
C56 C 1.7605(5) 0.8041(2) 0.8300(5) 0.0330(10) Uani 1 1 d . . . . .
H56A H 1.8398 0.7870 0.9184 0.040 Uiso 1 1 calc R U . . .
C61 C 1.2207(6) 0.7093(3) 0.8951(7) 0.0514(16) Uani 1 1 d . . . . .
H61A H 1.1543 0.6718 0.8576 0.062 Uiso 1 1 calc R U . . .
C62 C 1.1861(6) 0.7705(3) 0.8197(6) 0.0491(15) Uani 1 1 d . . . . .
H62A H 1.0951 0.7756 0.7313 0.059 Uiso 1 1 calc R U . . .
C63 C 1.2846(6) 0.8237(3) 0.8738(5) 0.0447(13) Uani 1 1 d . . . . .
H63A H 1.2617 0.8656 0.8216 0.054 Uiso 1 1 calc R U . . .
C64 C 1.4143(5) 0.8175(3) 1.0006(5) 0.0378(11) Uani 1 1 d . . . . .
H64A H 1.4815 0.8548 1.0366 0.045 Uiso 1 1 calc R U . . .
C65 C 1.4483(5) 0.7571(3) 1.0767(5) 0.0347(11) Uani 1 1 d . . . . .
H65A H 1.5392 0.7529 1.1655 0.042 Uiso 1 1 calc R U . . .
C66 C 1.3523(6) 0.7030(3) 1.0256(6) 0.0432(12) Uani 1 1 d . . . . .
H66A H 1.3757 0.6615 1.0790 0.052 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
Zn O1 1.940(3) . ?
Zn S1 2.3190(11) . ?
Zn S2 2.3381(10) . ?
Zn S3 2.3600(11) . ?
Zn O2 2.907(3) . ?
B N21 1.545(6) . ?
B N31 1.551(5) . ?
B N11 1.556(5) . ?
O1 C41 1.273(5) . ?
O2 C41 1.211(5) . ?
S1 C11 1.725(4) . ?
S2 C21 1.718(4) . ?
S3 C31 1.719(4) . ?
N11 C11 1.351(4) . ?
N11 C12 1.378(5) . ?
N12 C11 1.362(5) . ?
N12 C13 1.396(5) . ?
N12 C14 1.504(5) . ?
N21 C21 1.357(5) . ?
N21 C22 1.387(5) . ?
N22 C21 1.369(5) . ?
N22 C23 1.383(5) . ?
N22 C24 1.507(5) . ?
N31 C31 1.356(5) . ?
N31 C32 1.380(5) . ?
N32 C31 1.364(5) . ?
N32 C33 1.383(5) . ?
N32 C34 1.500(5) . ?
C12 C13 1.334(5) . ?
C14 C17 1.522(6) . ?
C14 C15 1.525(6) . ?
C14 C16 1.526(5) . ?
C22 C23 1.331(6) . ?
C24 C27 1.522(6) . ?
C24 C25 1.524(6) . ?
C24 C26 1.527(6) . ?
C32 C33 1.341(6) . ?
C34 C35 1.524(6) . ?
C34 C37 1.529(5) . ?
C34 C36 1.530(6) . ?
C51 C52 1.371(8) . ?
C51 C56 1.381(7) . ?
C52 C53 1.387(7) . ?
C53 C54 1.376(7) . ?
C54 C55 1.372(6) . ?
C55 C56 1.369(6) . ?
C61 C62 1.383(8) . ?
C61 C66 1.386(8) . ?
C62 C63 1.371(8) . ?
C63 C64 1.356(7) . ?
C64 C65 1.373(7) . ?
C65 C66 1.369(7) . ?

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 Zn S1 115.44(9) . . ?
O1 Zn S2 111.00(9) . . ?
S1 Zn S2 107.52(4) . . ?
O1 Zn S3 107.85(9) . . ?
S1 Zn S3 106.59(4) . . ?
S2 Zn S3 108.14(4) . . ?
O1 Zn O2 50.00(10) . . ?
S1 Zn O2 74.63(7) . . ?
S2 Zn O2 99.05(7) . . ?
S3 Zn O2 150.58(7) . . ?
N21 B N31 112.2(3) . . ?
N21 B N11 113.7(3) . . ?
N31 B N11 113.9(3) . . ?
C41 O1 Zn 113.5(2) . . ?
C41 O2 Zn 68.7(3) . . ?
C11 S1 Zn 97.93(13) . . ?
C21 S2 Zn 97.41(13) . . ?
C31 S3 Zn 96.18(13) . . ?
C11 N11 C12 108.1(3) . . ?
C11 N11 B 132.9(3) . . ?
C12 N11 B 118.9(3) . . ?
C11 N12 C13 107.7(3) . . ?
C11 N12 C14 127.7(3) . . ?
C13 N12 C14 124.4(3) . . ?
C21 N21 C22 107.6(3) . . ?
C21 N21 B 133.5(3) . . ?
C22 N21 B 118.9(3) . . ?
C21 N22 C23 108.0(3) . . ?
C21 N22 C24 127.3(3) . . ?
C23 N22 C24 124.6(3) . . ?
C31 N31 C32 107.8(3) . . ?
C31 N31 B 134.0(3) . . ?
C32 N31 B 118.2(3) . . ?
C31 N32 C33 108.2(3) . . ?
C31 N32 C34 127.6(3) . . ?
C33 N32 C34 124.1(3) . . ?
N11 C11 N12 108.0(3) . . ?
N11 C11 S1 126.5(3) . . ?
N12 C11 S1 125.5(3) . . ?
C13 C12 N11 108.8(3) . . ?
C12 C13 N12 107.4(3) . . ?
N12 C14 C17 109.9(3) . . ?
N12 C14 C15 108.4(3) . . ?
C17 C14 C15 108.8(3) . . ?
N12 C14 C16 108.7(3) . . ?
C17 C14 C16 112.2(4) . . ?
C15 C14 C16 108.8(3) . . ?
N21 C21 N22 107.7(3) . . ?
N21 C21 S2 126.0(3) . . ?
N22 C21 S2 126.3(3) . . ?
C23 C22 N21 108.8(3) . . ?
C22 C23 N22 107.8(3) . . ?
N22 C24 C27 108.0(3) . . ?
N22 C24 C25 109.2(3) . . ?
C27 C24 C25 113.0(3) . . ?
N22 C24 C26 108.6(3) . . ?
C27 C24 C26 108.9(3) . . ?
C25 C24 C26 109.2(3) . . ?
N31 C31 N32 107.8(3) . . ?
N31 C31 S3 125.4(3) . . ?
N32 C31 S3 126.8(3) . . ?
C33 C32 N31 108.7(3) . . ?
C32 C33 N32 107.5(3) . . ?
N32 C34 C35 110.2(3) . . ?
N32 C34 C37 109.0(3) . . ?
C35 C34 C37 108.1(4) . . ?
N32 C34 C36 108.8(3) . . ?
C35 C34 C36 111.9(3) . . ?
C37 C34 C36 108.9(3) . . ?
O2 C41 O1 127.5(4) . . ?
C52 C51 C56 119.6(5) . . ?
C51 C52 C53 120.7(5) . . ?
C54 C53 C52 119.1(5) . . ?
C55 C54 C53 120.0(5) . . ?
C56 C55 C54 120.9(4) . . ?
C55 C56 C51 119.7(5) . . ?
C62 C61 C66 119.8(5) . . ?
C63 C62 C61 119.3(5) . . ?
C64 C63 C62 121.0(5) . . ?
C63 C64 C65 119.9(5) . . ?
C66 C65 C64 120.5(5) . . ?
C65 C66 C61 119.4(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
N21 B N11 C11 -32.4(6) . . . . ?
N31 B N11 C11 98.0(5) . . . . ?
N21 B N11 C12 149.5(3) . . . . ?
N31 B N11 C12 -80.2(4) . . . . ?
N31 B N21 C21 -31.5(6) . . . . ?
N11 B N21 C21 99.6(5) . . . . ?
N31 B N21 C22 151.0(3) . . . . ?
N11 B N21 C22 -77.9(4) . . . . ?
N21 B N31 C31 103.4(5) . . . . ?
N11 B N31 C31 -27.6(6) . . . . ?
N21 B N31 C32 -75.0(4) . . . . ?
N11 B N31 C32 154.0(3) . . . . ?
C12 N11 C11 N12 0.5(4) . . . . ?
B N11 C11 N12 -177.7(4) . . . . ?
C12 N11 C11 S1 -179.7(3) . . . . ?
B N11 C11 S1 2.0(6) . . . . ?
C13 N12 C11 N11 -0.5(4) . . . . ?
C14 N12 C11 N11 175.3(3) . . . . ?
C13 N12 C11 S1 179.7(3) . . . . ?
C14 N12 C11 S1 -4.5(5) . . . . ?
Zn S1 C11 N11 -59.3(3) . . . . ?
Zn S1 C11 N12 120.4(3) . . . . ?
C11 N11 C12 C13 -0.3(4) . . . . ?
B N11 C12 C13 178.2(3) . . . . ?
N11 C12 C13 N12 0.0(4) . . . . ?
C11 N12 C13 C12 0.4(4) . . . . ?
C14 N12 C13 C12 -175.6(3) . . . . ?
C11 N12 C14 C17 61.9(5) . . . . ?
C13 N12 C14 C17 -123.0(4) . . . . ?
C11 N12 C14 C15 -179.3(4) . . . . ?
C13 N12 C14 C15 -4.1(5) . . . . ?
C11 N12 C14 C16 -61.2(5) . . . . ?
C13 N12 C14 C16 114.0(4) . . . . ?
C22 N21 C21 N22 -0.6(4) . . . . ?
B N21 C21 N22 -178.3(4) . . . . ?
C22 N21 C21 S2 -178.9(3) . . . . ?
B N21 C21 S2 3.4(6) . . . . ?
C23 N22 C21 N21 0.6(4) . . . . ?
C24 N22 C21 N21 177.0(3) . . . . ?
C23 N22 C21 S2 178.9(3) . . . . ?
C24 N22 C21 S2 -4.7(5) . . . . ?
Zn S2 C21 N21 -60.5(3) . . . . ?
Zn S2 C21 N22 121.5(3) . . . . ?
C21 N21 C22 C23 0.3(4) . . . . ?
B N21 C22 C23 178.4(3) . . . . ?
N21 C22 C23 N22 0.0(4) . . . . ?
C21 N22 C23 C22 -0.4(4) . . . . ?
C24 N22 C23 C22 -176.9(3) . . . . ?
C21 N22 C24 C27 -60.6(5) . . . . ?
C23 N22 C24 C27 115.2(4) . . . . ?
C21 N22 C24 C25 62.6(5) . . . . ?
C23 N22 C24 C25 -121.6(4) . . . . ?
C21 N22 C24 C26 -178.5(3) . . . . ?
C23 N22 C24 C26 -2.7(5) . . . . ?
C32 N31 C31 N32 -1.4(4) . . . . ?
B N31 C31 N32 -179.9(4) . . . . ?
C32 N31 C31 S3 177.8(3) . . . . ?
B N31 C31 S3 -0.7(6) . . . . ?
C33 N32 C31 N31 1.4(4) . . . . ?
C34 N32 C31 N31 -175.1(3) . . . . ?
C33 N32 C31 S3 -177.9(3) . . . . ?
C34 N32 C31 S3 5.7(6) . . . . ?
Zn S3 C31 N31 -59.9(3) . . . . ?
Zn S3 C31 N32 119.2(3) . . . . ?
C31 N31 C32 C33 0.9(4) . . . . ?
B N31 C32 C33 179.7(3) . . . . ?
N31 C32 C33 N32 -0.1(4) . . . . ?
C31 N32 C33 C32 -0.8(4) . . . . ?
C34 N32 C33 C32 175.8(3) . . . . ?
C31 N32 C34 C35 -61.4(5) . . . . ?
C33 N32 C34 C35 122.7(4) . . . . ?
C31 N32 C34 C37 -179.8(4) . . . . ?
C33 N32 C34 C37 4.3(5) . . . . ?
C31 N32 C34 C36 61.6(5) . . . . ?
C33 N32 C34 C36 -114.3(4) . . . . ?
Zn O2 C41 O1 4.5(4) . . . . ?
Zn O1 C41 O2 -6.9(6) . . . . ?
C56 C51 C52 C53 0.0(7) . . . . ?
C51 C52 C53 C54 0.3(7) . . . . ?
C52 C53 C54 C55 -0.1(7) . . . . ?
C53 C54 C55 C56 -0.2(7) . . . . ?
C54 C55 C56 C51 0.5(7) . . . . ?
C52 C51 C56 C55 -0.3(7) . . . . ?
C66 C61 C62 C63 1.4(7) . . . . ?
C61 C62 C63 C64 -0.7(7) . . . . ?
C62 C63 C64 C65 0.0(7) . . . . ?
C63 C64 C65 C66 0.0(7) . . . . ?
C64 C65 C66 C61 0.7(7) . . . . ?
C62 C61 C66 C65 -1.4(7) . . . . ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_tmznmocps10pq
_database_code_depnum_ccdc_archive 'CCDC 1432370'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2015-11-30 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            'C41 H51 B Mo N6 O3 S3 Zn'
_chemical_formula_weight         944.17

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.2866(10)
_cell_length_b                   12.0489(12)
_cell_length_c                   19.2260(19)
_cell_angle_alpha                92.6350(10)
_cell_angle_beta                 93.9040(10)
_cell_angle_gamma                114.8880(10)
_cell_volume                     2149.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      30.63

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.040
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35130
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.870
_diffrn_reflns_theta_max         30.722
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13225
_reflns_number_gt                9926
_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)+(0.0388P)²+0.0180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13225
_refine_ls_number_parameters     518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Zn Zn 0.90194(3) 0.38575(2) 0.24614(2) 0.01666(6) Uani 1 1 d . . . . .
Mo Mo 0.61014(2) 0.26001(2) 0.25361(2) 0.01714(5) Uani 1 1 d . . . . .
B B 1.2897(3) 0.5611(2) 0.24779(13) 0.0178(5) Uani 1 1 d . . . . .
H H 1.406(3) 0.620(2) 0.2483(13) 0.021(6) Uiso 1 1 d . . . . .
O1 O 0.75855(17) 0.09398(15) 0.20752(9) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.38949(18) 0.09931(16) 0.13004(10) 0.0311(4) Uani 1 1 d . . . . .
O3 O 0.68754(17) 0.46034(16) 0.14718(9) 0.0261(4) Uani 1 1 d . . . . .
S1 S 0.98153(6) 0.44006(5) 0.13522(3) 0.01848(11) Uani 1 1 d . . . . .
S2 S 0.99909(6) 0.57168(5) 0.32151(3) 0.01927(11) Uani 1 1 d . . . . .
S3 S 1.03980(6) 0.28260(5) 0.29035(3) 0.01902(11) Uani 1 1 d . . . . .
N11 N 1.24732(19) 0.46224(17) 0.18596(10) 0.0178(4) Uani 1 1 d . . . . .
N12 N 1.1528(2) 0.32811(17) 0.09506(10) 0.0198(4) Uani 1 1 d . . . . .
N21 N 1.21909(19) 0.65162(16) 0.23721(9) 0.0168(4) Uani 1 1 d . . . . .
N22 N 1.10515(19) 0.76979(17) 0.24118(10) 0.0187(4) Uani 1 1 d . . . . .
N31 N 1.27117(19) 0.50630(17) 0.31992(10) 0.0183(4) Uani 1 1 d . . . . .
N32 N 1.2126(2) 0.39915(17) 0.41140(10) 0.0190(4) Uani 1 1 d . . . . .
C11 C 1.1306(2) 0.4089(2) 0.13893(11) 0.0171(4) Uani 1 1 d . . . . .
C12 C 1.3425(2) 0.4128(2) 0.17091(12) 0.0223(5) Uani 1 1 d . . . . .
H12A H 1.4317 0.4331 0.1954 0.027 Uiso 1 1 calc R U . . .
C13 C 1.2856(2) 0.3316(2) 0.11556(13) 0.0238(5) Uani 1 1 d . . . . .
H13A H 1.3278 0.2856 0.0945 0.029 Uiso 1 1 calc R U . . .
C14 C 1.0536(3) 0.2477(2) 0.03389(12) 0.0243(5) Uani 1 1 d . . . . .
C15 C 0.9123(3) 0.1605(2) 0.05934(14) 0.0295(6) Uani 1 1 d . . . . .
H15A H 0.9312 0.1135 0.0944 0.044 Uiso 1 1 calc R U . . .
H15B H 0.8512 0.1060 0.0207 0.044 Uiso 1 1 calc R U . . .
H15C H 0.8653 0.2068 0.0790 0.044 Uiso 1 1 calc R U . . .
C16 C 1.1234(3) 0.1714(3) 0.00106(14) 0.0342(6) Uani 1 1 d . . . . .
H16A H 1.1383 0.1208 0.0350 0.051 Uiso 1 1 calc R U . . .
H16B H 1.2143 0.2250 -0.0140 0.051 Uiso 1 1 calc R U . . .
H16C H 1.0616 0.1203 -0.0384 0.051 Uiso 1 1 calc R U . . .
C17 C 1.0324(3) 0.3292(3) -0.02014(13) 0.0326(6) Uani 1 1 d . . . . .
H17A H 0.9931 0.3807 0.0009 0.049 Uiso 1 1 calc R U . . .
H17B H 0.9672 0.2786 -0.0589 0.049 Uiso 1 1 calc R U . . .
H17C H 1.1234 0.3794 -0.0364 0.049 Uiso 1 1 calc R U . . .
C21 C 1.1116(2) 0.66751(19) 0.26600(11) 0.0160(4) Uani 1 1 d . . . . .
C22 C 1.2783(2) 0.7429(2) 0.19243(12) 0.0198(4) Uani 1 1 d . . . . .
H22A H 1.3528 0.7520 0.1651 0.024 Uiso 1 1 calc R U . . .
C23 C 1.2099(2) 0.8160(2) 0.19509(12) 0.0212(5) Uani 1 1 d . . . . .
H23A H 1.2291 0.8851 0.1705 0.025 Uiso 1 1 calc R U . . .
C24 C 1.0089(3) 0.8287(2) 0.26180(13) 0.0229(5) Uani 1 1 d . . . . .
C25 C 0.8526(3) 0.7399(2) 0.24094(15) 0.0334(6) Uani 1 1 d . . . . .
H25A H 0.8283 0.6682 0.2663 0.050 Uiso 1 1 calc R U . . .
H25B H 0.8395 0.7165 0.1916 0.050 Uiso 1 1 calc R U . . .
H25C H 0.7912 0.7790 0.2517 0.050 Uiso 1 1 calc R U . . .
C26 C 1.0436(3) 0.9440(2) 0.22262(15) 0.0340(6) Uani 1 1 d . . . . .
H26A H 1.0262 0.9217 0.1732 0.051 Uiso 1 1 calc R U . . .
H26B H 1.1429 0.9998 0.2341 0.051 Uiso 1 1 calc R U . . .
H26C H 0.9836 0.9829 0.2360 0.051 Uiso 1 1 calc R U . . .
C27 C 1.0393(3) 0.8661(2) 0.33995(13) 0.0271(5) Uani 1 1 d . . . . .
H27A H 1.0260 0.7955 0.3649 0.041 Uiso 1 1 calc R U . . .
H27B H 0.9744 0.8993 0.3542 0.041 Uiso 1 1 calc R U . . .
H27C H 1.1367 0.9270 0.3500 0.041 Uiso 1 1 calc R U . . .
C31 C 1.1768(2) 0.3995(2) 0.34179(11) 0.0173(4) Uani 1 1 d . . . . .
C32 C 1.3658(2) 0.5731(2) 0.37695(12) 0.0216(5) Uani 1 1 d . . . . .
H32A H 1.4418 0.6501 0.3764 0.026 Uiso 1 1 calc R U . . .
C33 C 1.3302(2) 0.5090(2) 0.43284(12) 0.0229(5) Uani 1 1 d . . . . .
H33A H 1.3760 0.5336 0.4779 0.027 Uiso 1 1 calc R U . . .
C34 C 1.1364(2) 0.3018(2) 0.45922(12) 0.0201(4) Uani 1 1 d . . . . .
C35 C 1.1300(3) 0.1789(2) 0.43113(13) 0.0259(5) Uani 1 1 d . . . . .
H35A H 1.0733 0.1536 0.3867 0.039 Uiso 1 1 calc R U . . .
H35B H 1.0869 0.1183 0.4634 0.039 Uiso 1 1 calc R U . . .
H35C H 1.2257 0.1874 0.4256 0.039 Uiso 1 1 calc R U . . .
C36 C 0.9866(3) 0.2958(3) 0.46534(14) 0.0306(6) Uani 1 1 d . . . . .
H36A H 0.9335 0.2749 0.4200 0.046 Uiso 1 1 calc R U . . .
H36B H 0.9950 0.3743 0.4837 0.046 Uiso 1 1 calc R U . . .
H36C H 0.9369 0.2346 0.4962 0.046 Uiso 1 1 calc R U . . .
C37 C 1.2211(3) 0.3363(2) 0.53127(13) 0.0290(5) Uani 1 1 d . . . . .
H37A H 1.3176 0.3459 0.5270 0.044 Uiso 1 1 calc R U . . .
H37B H 1.1755 0.2726 0.5615 0.044 Uiso 1 1 calc R U . . .
H37C H 1.2234 0.4121 0.5506 0.044 Uiso 1 1 calc R U . . .
C41 C 0.4591(3) 0.1752(2) 0.34120(13) 0.0266(5) Uani 1 1 d . . . . .
H41A H 0.3825 0.0916 0.3389 0.032 Uiso 1 1 calc R U . . .
C42 C 0.4417(3) 0.2812(2) 0.32247(13) 0.0284(5) Uani 1 1 d . . . . .
H42A H 0.3510 0.2831 0.3050 0.034 Uiso 1 1 calc R U . . .
C43 C 0.5725(3) 0.3837(2) 0.34109(13) 0.0279(5) Uani 1 1 d . . . . .
H43A H 0.5890 0.4695 0.3381 0.033 Uiso 1 1 calc R U . . .
C44 C 0.6723(3) 0.3432(2) 0.37184(12) 0.0250(5) Uani 1 1 d . . . . .
H44A H 0.7696 0.3958 0.3935 0.030 Uiso 1 1 calc R U . . .
C45 C 0.6016(3) 0.2140(2) 0.37174(12) 0.0243(5) Uani 1 1 d . . . . .
H45A H 0.6413 0.1615 0.3935 0.029 Uiso 1 1 calc R U . . .
C51 C 0.7095(2) 0.1609(2) 0.22397(12) 0.0197(4) Uani 1 1 d . . . . .
C61 C 0.4728(2) 0.1602(2) 0.17536(13) 0.0227(5) Uani 1 1 d . . . . .
C71 C 0.6663(2) 0.3855(2) 0.18619(12) 0.0207(5) Uani 1 1 d . . . . .
C101 C 0.5592(3) 0.9153(2) 0.32301(14) 0.0316(6) Uani 1 1 d . . . . .
H10B H 0.5445 0.9160 0.2748 0.038 Uiso 1 1 calc R U . . .
C102 C 0.4443(3) 0.8786(2) 0.36262(15) 0.0340(6) Uani 1 1 d . . . . .
H10A H 0.3519 0.8552 0.3411 0.041 Uiso 1 1 calc R U . . .
C103 C 0.4652(3) 0.8762(2) 0.43419(16) 0.0362(6) Uani 1 1 d . . . . .
H10D H 0.3872 0.8516 0.4609 0.043 Uiso 1 1 calc R U . . .
C104 C 0.6029(3) 0.9108(3) 0.46581(15) 0.0385(7) Uani 1 1 d . . . . .
H10F H 0.6177 0.9086 0.5139 0.046 Uiso 1 1 calc R U . . .
C105 C 0.7179(3) 0.9485(3) 0.42631(15) 0.0364(6) Uani 1 1 d . . . . .
H10C H 0.8105 0.9722 0.4477 0.044 Uiso 1 1 calc R U . . .
C106 C 0.6966(3) 0.9512(2) 0.35508(15) 0.0340(6) Uani 1 1 d . . . . .
H10E H 0.7748 0.9773 0.3285 0.041 Uiso 1 1 calc R U . . .
C201 C 1.3765(3) 0.7083(3) 0.00954(14) 0.0374(7) Uani 1 1 d . . . . .
H20F H 1.2997 0.6728 -0.0249 0.045 Uiso 1 1 calc R U . . .
C202 C 1.4325(3) 0.6361(3) 0.04209(15) 0.0372(7) Uani 1 1 d . . . . .
H20D H 1.3928 0.5519 0.0303 0.045 Uiso 1 1 calc R U . . .
C203 C 1.5486(3) 0.6904(3) 0.09262(15) 0.0324(6) Uani 1 1 d . . . . .
H20C H 1.5876 0.6426 0.1146 0.039 Uiso 1 1 calc R U . . .
C204 C 1.6061(3) 0.8148(2) 0.11034(13) 0.0285(5) Uani 1 1 d . . . . .
H20B H 1.6837 0.8507 0.1444 0.034 Uiso 1 1 calc R U . . .
C205 C 1.5494(3) 0.8863(2) 0.07795(13) 0.0285(5) Uani 1 1 d . . . . .
H20A H 1.5889 0.9704 0.0898 0.034 Uiso 1 1 calc R U . . .
C206 C 1.4341(3) 0.8330(3) 0.02798(14) 0.0358(6) Uani 1 1 d . . . . .
H20E H 1.3948 0.8810 0.0065 0.043 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
Zn S1 2.3584(6) . ?
Zn S3 2.3863(6) . ?
Zn S2 2.3952(6) . ?
Zn C51 2.589(2) . ?
Zn C71 2.611(2) . ?
Zn Mo 2.7526(4) . ?
Mo C61 1.955(2) . ?
Mo C51 1.959(2) . ?
Mo C71 1.961(2) . ?
Mo C41 2.339(2) . ?
Mo C42 2.340(2) . ?
Mo C43 2.355(2) . ?
Mo C45 2.361(2) . ?
Mo C44 2.374(2) . ?
B N11 1.544(3) . ?
B N31 1.552(3) . ?
B N21 1.557(3) . ?
O1 C51 1.160(3) . ?
O2 C61 1.158(3) . ?
O3 C71 1.158(3) . ?
S1 C11 1.723(2) . ?
S2 C21 1.723(2) . ?
S3 C31 1.720(2) . ?
N11 C11 1.350(3) . ?
N11 C12 1.382(3) . ?
N12 C11 1.359(3) . ?
N12 C13 1.379(3) . ?
N12 C14 1.504(3) . ?
N21 C21 1.348(3) . ?
N21 C22 1.384(3) . ?
N22 C21 1.367(3) . ?
N22 C23 1.388(3) . ?
N22 C24 1.503(3) . ?
N31 C31 1.353(3) . ?
N31 C32 1.383(3) . ?
N32 C31 1.364(3) . ?
N32 C33 1.386(3) . ?
N32 C34 1.503(3) . ?
C12 C13 1.331(3) . ?
C14 C15 1.522(3) . ?
C14 C16 1.525(3) . ?
C14 C17 1.527(4) . ?
C22 C23 1.339(3) . ?
C24 C27 1.521(3) . ?
C24 C25 1.522(3) . ?
C24 C26 1.530(3) . ?
C32 C33 1.333(3) . ?
C34 C36 1.525(3) . ?
C34 C37 1.526(3) . ?
C34 C35 1.526(3) . ?
C41 C45 1.412(3) . ?
C41 C42 1.421(4) . ?
C42 C43 1.400(4) . ?
C43 C44 1.418(3) . ?
C44 C45 1.414(3) . ?
C101 C102 1.373(4) . ?
C101 C106 1.381(4) . ?
C102 C103 1.382(4) . ?
C103 C104 1.383(4) . ?
C104 C105 1.372(4) . ?
C105 C106 1.376(4) . ?
C201 C202 1.379(4) . ?
C201 C206 1.381(4) . ?
C202 C203 1.387(4) . ?
C203 C204 1.375(4) . ?
C204 C205 1.377(4) . ?
C205 C206 1.374(4) . ?

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
S1 Zn S3 104.58(2) . . ?
S1 Zn S2 106.59(2) . . ?
S3 Zn S2 101.63(2) . . ?
S1 Zn C51 104.43(5) . . ?
S3 Zn C51 80.53(5) . . ?
S2 Zn C51 147.16(5) . . ?
S1 Zn C71 81.72(5) . . ?
S3 Zn C71 151.85(5) . . ?
S2 Zn C71 102.71(5) . . ?
C51 Zn C71 71.35(7) . . ?
S1 Zn Mo 117.555(17) . . ?
S3 Zn Mo 114.177(18) . . ?
S2 Zn Mo 110.844(16) . . ?
C51 Zn Mo 42.90(5) . . ?
C71 Zn Mo 42.79(5) . . ?
C61 Mo C51 81.11(9) . . ?
C61 Mo C71 82.89(9) . . ?
C51 Mo C71 101.34(9) . . ?
C61 Mo C41 95.99(9) . . ?
C51 Mo C41 112.86(9) . . ?
C71 Mo C41 145.24(9) . . ?
C61 Mo C42 96.71(10) . . ?
C51 Mo C42 148.07(9) . . ?
C71 Mo C42 110.03(9) . . ?
C41 Mo C42 35.35(9) . . ?
C61 Mo C43 126.95(9) . . ?
C51 Mo C43 149.39(9) . . ?
C71 Mo C43 94.89(9) . . ?
C41 Mo C43 58.17(9) . . ?
C42 Mo C43 34.70(9) . . ?
C61 Mo C45 125.85(9) . . ?
C51 Mo C45 97.20(9) . . ?
C71 Mo C45 148.06(9) . . ?
C41 Mo C45 34.94(8) . . ?
C42 Mo C45 58.26(9) . . ?
C43 Mo C45 57.96(9) . . ?
C61 Mo C44 152.91(9) . . ?
C51 Mo C44 114.52(9) . . ?
C71 Mo C44 113.33(9) . . ?
C41 Mo C44 58.08(9) . . ?
C42 Mo C44 58.02(9) . . ?
C43 Mo C44 34.89(8) . . ?
C45 Mo C44 34.74(8) . . ?
C61 Mo Zn 124.36(7) . . ?
C51 Mo Zn 64.09(6) . . ?
C71 Mo Zn 64.76(6) . . ?
C41 Mo Zn 136.31(6) . . ?
C42 Mo Zn 135.60(7) . . ?
C43 Mo Zn 101.01(7) . . ?
C45 Mo Zn 101.55(6) . . ?
C44 Mo Zn 82.72(6) . . ?
N11 B N31 112.81(18) . . ?
N11 B N21 112.55(18) . . ?
N31 B N21 114.14(18) . . ?
C11 S1 Zn 100.55(7) . . ?
C21 S2 Zn 98.53(7) . . ?
C31 S3 Zn 101.38(8) . . ?
C11 N11 C12 107.60(18) . . ?
C11 N11 B 133.52(18) . . ?
C12 N11 B 118.88(18) . . ?
C11 N12 C13 108.20(19) . . ?
C11 N12 C14 127.57(19) . . ?
C13 N12 C14 124.23(19) . . ?
C21 N21 C22 108.25(18) . . ?
C21 N21 B 133.73(18) . . ?
C22 N21 B 117.90(18) . . ?
C21 N22 C23 108.04(18) . . ?
C21 N22 C24 127.35(18) . . ?
C23 N22 C24 124.54(19) . . ?
C31 N31 C32 107.73(18) . . ?
C31 N31 B 133.18(19) . . ?
C32 N31 B 119.09(18) . . ?
C31 N32 C33 108.08(19) . . ?
C31 N32 C34 127.48(18) . . ?
C33 N32 C34 124.37(19) . . ?
N11 C11 N12 107.91(18) . . ?
N11 C11 S1 125.55(17) . . ?
N12 C11 S1 126.53(17) . . ?
C13 C12 N11 108.8(2) . . ?
C12 C13 N12 107.5(2) . . ?
N12 C14 C15 109.51(19) . . ?
N12 C14 C16 108.7(2) . . ?
C15 C14 C16 108.2(2) . . ?
N12 C14 C17 108.89(19) . . ?
C15 C14 C17 112.4(2) . . ?
C16 C14 C17 109.0(2) . . ?
N21 C21 N22 107.79(18) . . ?
N21 C21 S2 125.51(17) . . ?
N22 C21 S2 126.67(16) . . ?
C23 C22 N21 108.4(2) . . ?
C22 C23 N22 107.5(2) . . ?
N22 C24 C27 108.76(19) . . ?
N22 C24 C25 109.33(19) . . ?
C27 C24 C25 112.5(2) . . ?
N22 C24 C26 108.89(19) . . ?
C27 C24 C26 108.7(2) . . ?
C25 C24 C26 108.6(2) . . ?
N31 C31 N32 107.84(18) . . ?
N31 C31 S3 126.06(17) . . ?
N32 C31 S3 126.06(17) . . ?
C33 C32 N31 108.9(2) . . ?
C32 C33 N32 107.4(2) . . ?
N32 C34 C36 108.50(19) . . ?
N32 C34 C37 109.00(18) . . ?
C36 C34 C37 109.4(2) . . ?
N32 C34 C35 109.88(18) . . ?
C36 C34 C35 111.9(2) . . ?
C37 C34 C35 108.11(19) . . ?
C45 C41 C42 107.8(2) . . ?
C45 C41 Mo 73.37(13) . . ?
C42 C41 Mo 72.33(13) . . ?
C43 C42 C41 108.0(2) . . ?
C43 C42 Mo 73.23(14) . . ?
C41 C42 Mo 72.31(13) . . ?
C42 C43 C44 108.5(2) . . ?
C42 C43 Mo 72.07(14) . . ?
C44 C43 Mo 73.28(13) . . ?
C45 C44 C43 107.6(2) . . ?
C45 C44 Mo 72.15(14) . . ?
C43 C44 Mo 71.83(14) . . ?
C41 C45 C44 108.2(2) . . ?
C41 C45 Mo 71.69(14) . . ?
C44 C45 Mo 73.10(14) . . ?
O1 C51 Mo 174.46(19) . . ?
O1 C51 Zn 112.34(16) . . ?
Mo C51 Zn 73.00(7) . . ?
O2 C61 Mo 178.5(2) . . ?
O3 C71 Mo 173.67(19) . . ?
O3 C71 Zn 113.21(16) . . ?
Mo C71 Zn 72.45(7) . . ?
C102 C101 C106 119.7(3) . . ?
C101 C102 C103 120.4(3) . . ?
C102 C103 C104 119.5(3) . . ?
C105 C104 C103 120.1(3) . . ?
C104 C105 C106 120.2(3) . . ?
C105 C106 C101 120.1(3) . . ?
C202 C201 C206 120.2(3) . . ?
C201 C202 C203 119.3(3) . . ?
C204 C203 C202 120.1(3) . . ?
C203 C204 C205 120.3(2) . . ?
C206 C205 C204 119.8(3) . . ?
C205 C206 C201 120.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N31 B N11 C11 102.9(3) . . . . ?
N21 B N11 C11 -28.1(3) . . . . ?
N31 B N11 C12 -77.8(2) . . . . ?
N21 B N11 C12 151.24(19) . . . . ?
N11 B N21 C21 106.9(3) . . . . ?
N31 B N21 C21 -23.3(3) . . . . ?
N11 B N21 C22 -77.6(2) . . . . ?
N31 B N21 C22 152.16(19) . . . . ?
N11 B N31 C31 -33.2(3) . . . . ?
N21 B N31 C31 96.9(3) . . . . ?
N11 B N31 C32 146.42(19) . . . . ?
N21 B N31 C32 -83.5(2) . . . . ?
C12 N11 C11 N12 -0.3(2) . . . . ?
B N11 C11 N12 179.0(2) . . . . ?
C12 N11 C11 S1 -179.60(17) . . . . ?
B N11 C11 S1 -0.2(3) . . . . ?
C13 N12 C11 N11 0.1(2) . . . . ?
C14 N12 C11 N11 -179.5(2) . . . . ?
C13 N12 C11 S1 179.40(17) . . . . ?
C14 N12 C11 S1 -0.2(3) . . . . ?
Zn S1 C11 N11 -60.43(19) . . . . ?
Zn S1 C11 N12 120.40(18) . . . . ?
C11 N11 C12 C13 0.4(3) . . . . ?
B N11 C12 C13 -179.1(2) . . . . ?
N11 C12 C13 N12 -0.3(3) . . . . ?
C11 N12 C13 C12 0.1(3) . . . . ?
C14 N12 C13 C12 179.7(2) . . . . ?
C11 N12 C14 C15 -61.1(3) . . . . ?
C13 N12 C14 C15 119.3(2) . . . . ?
C11 N12 C14 C16 -179.2(2) . . . . ?
C13 N12 C14 C16 1.3(3) . . . . ?
C11 N12 C14 C17 62.2(3) . . . . ?
C13 N12 C14 C17 -117.3(2) . . . . ?
C22 N21 C21 N22 -1.6(2) . . . . ?
B N21 C21 N22 174.2(2) . . . . ?
C22 N21 C21 S2 176.19(16) . . . . ?
B N21 C21 S2 -8.0(3) . . . . ?
C23 N22 C21 N21 1.1(2) . . . . ?
C24 N22 C21 N21 -175.8(2) . . . . ?
C23 N22 C21 S2 -176.66(17) . . . . ?
C24 N22 C21 S2 6.4(3) . . . . ?
Zn S2 C21 N21 -58.26(19) . . . . ?
Zn S2 C21 N22 119.10(18) . . . . ?
C21 N21 C22 C23 1.5(2) . . . . ?
B N21 C22 C23 -175.06(19) . . . . ?
N21 C22 C23 N22 -0.8(3) . . . . ?
C21 N22 C23 C22 -0.1(3) . . . . ?
C24 N22 C23 C22 176.9(2) . . . . ?
C21 N22 C24 C27 59.4(3) . . . . ?
C23 N22 C24 C27 -117.0(2) . . . . ?
C21 N22 C24 C25 -63.8(3) . . . . ?
C23 N22 C24 C25 119.8(2) . . . . ?
C21 N22 C24 C26 177.7(2) . . . . ?
C23 N22 C24 C26 1.3(3) . . . . ?
C32 N31 C31 N32 -0.4(2) . . . . ?
B N31 C31 N32 179.3(2) . . . . ?
C32 N31 C31 S3 -178.41(16) . . . . ?
B N31 C31 S3 1.2(3) . . . . ?
C33 N32 C31 N31 0.9(2) . . . . ?
C34 N32 C31 N31 177.98(19) . . . . ?
C33 N32 C31 S3 178.87(17) . . . . ?
C34 N32 C31 S3 -4.0(3) . . . . ?
Zn S3 C31 N31 -59.31(19) . . . . ?
Zn S3 C31 N32 123.05(18) . . . . ?
C31 N31 C32 C33 -0.2(3) . . . . ?
B N31 C32 C33 -179.9(2) . . . . ?
N31 C32 C33 N32 0.8(3) . . . . ?
C31 N32 C33 C32 -1.0(3) . . . . ?
C34 N32 C33 C32 -178.2(2) . . . . ?
C31 N32 C34 C36 -65.0(3) . . . . ?
C33 N32 C34 C36 111.6(2) . . . . ?
C31 N32 C34 C37 175.9(2) . . . . ?
C33 N32 C34 C37 -7.4(3) . . . . ?
C31 N32 C34 C35 57.6(3) . . . . ?
C33 N32 C34 C35 -125.7(2) . . . . ?
C45 C41 C42 C43 0.3(3) . . . . ?
Mo C41 C42 C43 -65.04(17) . . . . ?
C45 C41 C42 Mo 65.32(17) . . . . ?
C41 C42 C43 C44 -0.3(3) . . . . ?
Mo C42 C43 C44 -64.74(17) . . . . ?
C41 C42 C43 Mo 64.44(17) . . . . ?
C42 C43 C44 C45 0.2(3) . . . . ?
Mo C43 C44 C45 -63.74(16) . . . . ?
C42 C43 C44 Mo 63.95(17) . . . . ?
C42 C41 C45 C44 -0.1(3) . . . . ?
Mo C41 C45 C44 64.49(17) . . . . ?
C42 C41 C45 Mo -64.63(17) . . . . ?
C43 C44 C45 C41 0.0(3) . . . . ?
Mo C44 C45 C41 -63.56(16) . . . . ?
C43 C44 C45 Mo 63.52(16) . . . . ?
C106 C101 C102 C103 -0.6(4) . . . . ?
C101 C102 C103 C104 -0.2(4) . . . . ?
C102 C103 C104 C105 0.7(4) . . . . ?
C103 C104 C105 C106 -0.4(4) . . . . ?
C104 C105 C106 C101 -0.4(4) . . . . ?
C102 C101 C106 C105 1.0(4) . . . . ?
C206 C201 C202 C203 -1.1(4) . . . . ?
C201 C202 C203 C204 0.6(4) . . . . ?
C202 C203 C204 C205 -0.2(4) . . . . ?
C203 C204 C205 C206 0.4(4) . . . . ?
C204 C205 C206 C201 -0.9(4) . . . . ?
C202 C201 C206 C205 1.2(4) . . . . ?

_refine_diff_density_max         0.750
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_pq
_database_code_depnum_ccdc_archive 'CCDC 1432371'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2015-11-30 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 F N6 S4 Zn'
_chemical_formula_weight         670.05

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   13.199(5)
_cell_length_b                   17.979(6)
_cell_length_c                   13.504(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.785(5)
_cell_angle_gamma                90
_cell_volume                     3200.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2867
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      21.17

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.062
_shelx_estimated_absorpt_T_min   0.568
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35664
_diffrn_reflns_av_unetI/netI     0.1662
_diffrn_reflns_av_R_equivalents  0.2396
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.887
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6078
_reflns_number_gt                3057
_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)+(0.0420P)²+0.9269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6078
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn -0.23772(6) -0.01493(4) -0.20470(6) 0.0282(2) Uani 1 1 d . . . . .
B B -0.2676(5) -0.1171(5) -0.4393(6) 0.0277(19) Uani 1 1 d . . . . .
H H -0.275(4) -0.145(3) -0.512(5) 0.042 Uiso 1 1 d . U . . .
F F -0.1471(5) -0.1776(3) 0.2368(4) 0.107(2) Uani 1 1 d . . . . .
S1 S -0.32970(12) -0.12696(10) -0.19685(13) 0.0294(4) Uani 1 1 d . . . . .
S2 S -0.31643(12) 0.05279(10) -0.33706(12) 0.0285(4) Uani 1 1 d . . . . .
S3 S -0.08393(12) -0.05352(10) -0.27205(13) 0.0294(4) Uani 1 1 d . . . . .
S4 S -0.22585(14) 0.05354(10) -0.06383(13) 0.0382(5) Uani 1 1 d . . . . .
N11 N -0.3735(4) -0.1111(3) -0.3949(4) 0.0268(13) Uani 1 1 d . . . . .
N12 N -0.5058(4) -0.0930(3) -0.3057(4) 0.0275(13) Uani 1 1 d . . . . .
N21 N -0.2260(4) -0.0399(3) -0.4683(4) 0.0240(13) Uani 1 1 d . . . . .
N22 N -0.1691(4) 0.0749(3) -0.4720(4) 0.0275(13) Uani 1 1 d . . . . .
N31 N -0.1910(4) -0.1616(3) -0.3738(4) 0.0268(13) Uani 1 1 d . . . . .
N32 N -0.0754(4) -0.2053(3) -0.2660(4) 0.0307(14) Uani 1 1 d . . . . .
C11 C -0.4039(4) -0.1100(4) -0.3020(5) 0.0276(16) Uani 1 1 d . . . . .
C12 C -0.4555(5) -0.0924(4) -0.4580(5) 0.0331(17) Uani 1 1 d . . . . .
H12A H -0.4546 -0.0875 -0.5280 0.040 Uiso 1 1 calc R U . . .
C13 C -0.5357(5) -0.0824(4) -0.4035(5) 0.0307(17) Uani 1 1 d . . . . .
H13A H -0.6022 -0.0700 -0.4281 0.037 Uiso 1 1 calc R U . . .
C14 C -0.5708(5) -0.0788(4) -0.2190(5) 0.0348(18) Uani 1 1 d . . . . .
C15 C -0.5272(5) -0.0131(4) -0.1606(6) 0.049(2) Uani 1 1 d . . . . .
H15A H -0.5251 0.0305 -0.2039 0.074 Uiso 1 1 calc R U . . .
H15B H -0.4583 -0.0251 -0.1350 0.074 Uiso 1 1 calc R U . . .
H15C H -0.5700 -0.0023 -0.1050 0.074 Uiso 1 1 calc R U . . .
C16 C -0.5780(5) -0.1488(4) -0.1568(6) 0.050(2) Uani 1 1 d . . . . .
H16A H -0.5101 -0.1633 -0.1313 0.075 Uiso 1 1 calc R U . . .
H16B H -0.6075 -0.1891 -0.1978 0.075 Uiso 1 1 calc R U . . .
H16C H -0.6212 -0.1393 -0.1012 0.075 Uiso 1 1 calc R U . . .
C17 C -0.6775(5) -0.0585(4) -0.2594(5) 0.046(2) Uani 1 1 d . . . . .
H17A H -0.6746 -0.0128 -0.2987 0.069 Uiso 1 1 calc R U . . .
H17B H -0.7217 -0.0507 -0.2041 0.069 Uiso 1 1 calc R U . . .
H17C H -0.7046 -0.0990 -0.3014 0.069 Uiso 1 1 calc R U . . .
C21 C -0.2339(4) 0.0278(4) -0.4264(4) 0.0260(16) Uani 1 1 d . . . . .
C24 C -0.1456(5) 0.1544(4) -0.4456(5) 0.0331(17) Uani 1 1 d . . . . .
C25 C -0.2403(5) 0.1998(4) -0.4672(5) 0.0366(18) Uani 1 1 d . . . . .
H25A H -0.2253 0.2526 -0.4556 0.055 Uiso 1 1 calc R U . . .
H25B H -0.2934 0.1838 -0.4236 0.055 Uiso 1 1 calc R U . . .
H25C H -0.2638 0.1926 -0.5365 0.055 Uiso 1 1 calc R U . . .
C26 C -0.0622(5) 0.1823(4) -0.5105(5) 0.042(2) Uani 1 1 d . . . . .
H26A H -0.0479 0.2347 -0.4955 0.063 Uiso 1 1 calc R U . . .
H26B H -0.0844 0.1774 -0.5805 0.063 Uiso 1 1 calc R U . . .
H26C H -0.0005 0.1528 -0.4973 0.063 Uiso 1 1 calc R U . . .
C27 C -0.1080(5) 0.1588(4) -0.3384(5) 0.0406(19) Uani 1 1 d . . . . .
H27A H -0.0904 0.2104 -0.3217 0.061 Uiso 1 1 calc R U . . .
H27B H -0.0478 0.1274 -0.3281 0.061 Uiso 1 1 calc R U . . .
H27C H -0.1612 0.1416 -0.2959 0.061 Uiso 1 1 calc R U . . .
C31 C -0.1172(5) -0.1428(4) -0.3050(5) 0.0260(16) Uani 1 1 d . . . . .
C32 C -0.1930(5) -0.2390(4) -0.3763(5) 0.0305(17) Uani 1 1 d . . . . .
H32A H -0.2376 -0.2683 -0.4175 0.037 Uiso 1 1 calc R U . . .
C33 C -0.1227(5) -0.2652(4) -0.3118(5) 0.0375(18) Uani 1 1 d . . . . .
H33A H -0.1078 -0.3161 -0.2994 0.045 Uiso 1 1 calc R U . . .
C34 C 0.0051(5) -0.2119(4) -0.1823(5) 0.0372(19) Uani 1 1 d . . . . .
C35 C 0.0307(5) -0.2926(4) -0.1665(6) 0.055(2) Uani 1 1 d . . . . .
H35A H -0.0308 -0.3201 -0.1518 0.082 Uiso 1 1 calc R U . . .
H35B H 0.0807 -0.2974 -0.1108 0.082 Uiso 1 1 calc R U . . .
H35C H 0.0590 -0.3128 -0.2266 0.082 Uiso 1 1 calc R U . . .
C36 C 0.1006(5) -0.1707(4) -0.2078(5) 0.043(2) Uani 1 1 d . . . . .
H36A H 0.1319 -0.1957 -0.2631 0.064 Uiso 1 1 calc R U . . .
H36B H 0.1484 -0.1702 -0.1499 0.064 Uiso 1 1 calc R U . . .
H36C H 0.0833 -0.1194 -0.2268 0.064 Uiso 1 1 calc R U . . .
C37 C -0.0378(5) -0.1796(4) -0.0890(5) 0.043(2) Uani 1 1 d . . . . .
H37A H -0.0984 -0.2075 -0.0725 0.065 Uiso 1 1 calc R U . . .
H37B H -0.0557 -0.1273 -0.1004 0.065 Uiso 1 1 calc R U . . .
H37C H 0.0133 -0.1831 -0.0340 0.065 Uiso 1 1 calc R U . . .
C41 C -0.2012(5) -0.0184(4) 0.0230(5) 0.0324(16) Uani 1 1 d . . . . .
C42 C -0.2724(5) -0.0730(4) 0.0413(5) 0.0352(18) Uani 1 1 d . . . . .
H42A H -0.3352 -0.0733 0.0039 0.042 Uiso 1 1 calc R U . . .
C43 C -0.2537(6) -0.1263(4) 0.1120(6) 0.047(2) Uani 1 1 d . . . . .
H43A H -0.3025 -0.1639 0.1229 0.056 Uiso 1 1 calc R U . . .
C44 C -0.1640(7) -0.1248(5) 0.1667(6) 0.063(3) Uani 1 1 d . . . . .
C45 C -0.0925(7) -0.0738(5) 0.1514(6) 0.074(3) Uani 1 1 d . . . . .
H45A H -0.0299 -0.0750 0.1892 0.088 Uiso 1 1 calc R U . . .
C46 C -0.1100(6) -0.0197(4) 0.0808(5) 0.046(2) Uani 1 1 d . . . . .
H46A H -0.0599 0.0171 0.0709 0.055 Uiso 1 1 calc R U . . .
C23 C -0.1201(5) 0.0343(4) -0.5427(5) 0.0326(18) Uani 1 1 d . . . . .
H23A H -0.0706 0.0526 -0.5854 0.039 Uiso 1 1 calc R U . . .
C22 C -0.1556(5) -0.0355(4) -0.5397(5) 0.0310(17) Uani 1 1 d . . . . .
H22A H -0.1354 -0.0754 -0.5803 0.037 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
Zn S4 2.265(2) . ?
Zn S1 2.357(2) . ?
Zn S2 2.3613(19) . ?
Zn S3 2.3682(19) . ?
B N31 1.535(9) . ?
B N21 1.550(9) . ?
B N11 1.552(9) . ?
F C44 1.351(8) . ?
S1 C11 1.712(6) . ?
S2 C21 1.723(6) . ?
S3 C31 1.717(7) . ?
S4 C41 1.766(7) . ?
N11 C11 1.336(8) . ?
N11 C12 1.386(8) . ?
N12 C13 1.374(8) . ?
N12 C11 1.379(7) . ?
N12 C14 1.506(8) . ?
N21 C21 1.349(8) . ?
N21 C22 1.373(8) . ?
N22 C21 1.370(8) . ?
N22 C23 1.387(8) . ?
N22 C24 1.502(8) . ?
N31 C31 1.356(7) . ?
N31 C32 1.392(8) . ?
N32 C31 1.347(8) . ?
N32 C33 1.377(8) . ?
N32 C34 1.518(8) . ?
C12 C13 1.330(8) . ?
C14 C15 1.519(9) . ?
C14 C16 1.519(10) . ?
C14 C17 1.530(9) . ?
C24 C27 1.509(9) . ?
C24 C25 1.510(9) . ?
C24 C26 1.526(9) . ?
C32 C33 1.328(9) . ?
C34 C35 1.502(10) . ?
C34 C36 1.517(9) . ?
C34 C37 1.521(9) . ?
C41 C42 1.388(9) . ?
C41 C46 1.402(9) . ?
C42 C43 1.367(10) . ?
C43 C44 1.365(10) . ?
C44 C45 1.339(11) . ?
C45 C46 1.373(10) . ?
C23 C22 1.342(9) . ?

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
S4 Zn S1 116.19(7) . . ?
S4 Zn S2 111.44(7) . . ?
S1 Zn S2 105.43(7) . . ?
S4 Zn S3 117.14(7) . . ?
S1 Zn S3 102.70(7) . . ?
S2 Zn S3 102.37(7) . . ?
N31 B N21 112.4(5) . . ?
N31 B N11 113.2(6) . . ?
N21 B N11 111.9(6) . . ?
C11 S1 Zn 94.9(2) . . ?
C21 S2 Zn 97.2(2) . . ?
C31 S3 Zn 99.2(2) . . ?
C41 S4 Zn 99.4(2) . . ?
C11 N11 C12 108.2(5) . . ?
C11 N11 B 132.9(5) . . ?
C12 N11 B 118.1(5) . . ?
C13 N12 C11 107.4(5) . . ?
C13 N12 C14 125.2(5) . . ?
C11 N12 C14 126.9(5) . . ?
C21 N21 C22 108.2(5) . . ?
C21 N21 B 131.8(5) . . ?
C22 N21 B 119.3(6) . . ?
C21 N22 C23 107.9(6) . . ?
C21 N22 C24 127.4(5) . . ?
C23 N22 C24 124.5(5) . . ?
C31 N31 C32 106.1(5) . . ?
C31 N31 B 134.2(6) . . ?
C32 N31 B 119.7(6) . . ?
C31 N32 C33 108.0(5) . . ?
C31 N32 C34 128.0(6) . . ?
C33 N32 C34 123.9(6) . . ?
N11 C11 N12 107.8(5) . . ?
N11 C11 S1 126.2(5) . . ?
N12 C11 S1 126.0(5) . . ?
C13 C12 N11 108.2(6) . . ?
C12 C13 N12 108.3(6) . . ?
N12 C14 C15 108.7(5) . . ?
N12 C14 C16 110.0(6) . . ?
C15 C14 C16 112.9(6) . . ?
N12 C14 C17 108.2(6) . . ?
C15 C14 C17 108.6(6) . . ?
C16 C14 C17 108.2(6) . . ?
N21 C21 N22 107.8(5) . . ?
N21 C21 S2 126.4(5) . . ?
N22 C21 S2 125.7(5) . . ?
N22 C24 C27 109.4(5) . . ?
N22 C24 C25 108.0(5) . . ?
C27 C24 C25 112.8(6) . . ?
N22 C24 C26 108.9(5) . . ?
C27 C24 C26 108.7(6) . . ?
C25 C24 C26 109.0(6) . . ?
N32 C31 N31 109.2(6) . . ?
N32 C31 S3 125.6(5) . . ?
N31 C31 S3 125.2(5) . . ?
C33 C32 N31 109.1(6) . . ?
C32 C33 N32 107.7(6) . . ?
C35 C34 C36 108.7(6) . . ?
C35 C34 N32 109.0(6) . . ?
C36 C34 N32 110.6(5) . . ?
C35 C34 C37 110.0(6) . . ?
C36 C34 C37 110.4(6) . . ?
N32 C34 C37 108.1(5) . . ?
C42 C41 C46 117.4(7) . . ?
C42 C41 S4 122.1(5) . . ?
C46 C41 S4 120.5(6) . . ?
C43 C42 C41 121.2(7) . . ?
C44 C43 C42 119.1(7) . . ?
C45 C44 F 119.7(8) . . ?
C45 C44 C43 121.9(8) . . ?
F C44 C43 118.3(8) . . ?
C44 C45 C46 119.7(7) . . ?
C45 C46 C41 120.6(7) . . ?
C22 C23 N22 107.1(6) . . ?
C23 C22 N21 109.0(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
N31 B N11 C11 30.1(10) . . . . ?
N21 B N11 C11 -98.1(8) . . . . ?
N31 B N11 C12 -161.3(6) . . . . ?
N21 B N11 C12 70.5(7) . . . . ?
N31 B N21 C21 -93.0(8) . . . . ?
N11 B N21 C21 35.6(9) . . . . ?
N31 B N21 C22 75.6(7) . . . . ?
N11 B N21 C22 -155.8(5) . . . . ?
N21 B N31 C31 31.3(10) . . . . ?
N11 B N31 C31 -96.6(8) . . . . ?
N21 B N31 C32 -151.7(6) . . . . ?
N11 B N31 C32 80.4(7) . . . . ?
C12 N11 C11 N12 2.0(7) . . . . ?
B N11 C11 N12 171.5(6) . . . . ?
C12 N11 C11 S1 -178.3(5) . . . . ?
B N11 C11 S1 -8.9(11) . . . . ?
C13 N12 C11 N11 -1.3(7) . . . . ?
C14 N12 C11 N11 -174.0(6) . . . . ?
C13 N12 C11 S1 179.0(5) . . . . ?
C14 N12 C11 S1 6.3(10) . . . . ?
Zn S1 C11 N11 71.3(6) . . . . ?
Zn S1 C11 N12 -109.1(6) . . . . ?
C11 N11 C12 C13 -2.0(8) . . . . ?
B N11 C12 C13 -173.3(6) . . . . ?
N11 C12 C13 N12 1.2(8) . . . . ?
C11 N12 C13 C12 0.1(7) . . . . ?
C14 N12 C13 C12 172.9(6) . . . . ?
C13 N12 C14 C15 -112.0(7) . . . . ?
C11 N12 C14 C15 59.5(8) . . . . ?
C13 N12 C14 C16 123.8(7) . . . . ?
C11 N12 C14 C16 -64.7(8) . . . . ?
C13 N12 C14 C17 5.8(9) . . . . ?
C11 N12 C14 C17 177.2(6) . . . . ?
C22 N21 C21 N22 0.5(6) . . . . ?
B N21 C21 N22 170.0(6) . . . . ?
C22 N21 C21 S2 176.7(4) . . . . ?
B N21 C21 S2 -13.7(9) . . . . ?
C23 N22 C21 N21 -0.5(6) . . . . ?
C24 N22 C21 N21 -175.0(5) . . . . ?
C23 N22 C21 S2 -176.7(4) . . . . ?
C24 N22 C21 S2 8.7(8) . . . . ?
Zn S2 C21 N21 70.8(5) . . . . ?
Zn S2 C21 N22 -113.7(5) . . . . ?
C21 N22 C24 C27 56.3(8) . . . . ?
C23 N22 C24 C27 -117.4(6) . . . . ?
C21 N22 C24 C25 -66.9(7) . . . . ?
C23 N22 C24 C25 119.5(6) . . . . ?
C21 N22 C24 C26 174.9(6) . . . . ?
C23 N22 C24 C26 1.3(8) . . . . ?
C33 N32 C31 N31 0.8(7) . . . . ?
C34 N32 C31 N31 -175.8(6) . . . . ?
C33 N32 C31 S3 179.9(5) . . . . ?
C34 N32 C31 S3 3.2(10) . . . . ?
C32 N31 C31 N32 -0.4(7) . . . . ?
B N31 C31 N32 176.9(6) . . . . ?
C32 N31 C31 S3 -179.4(5) . . . . ?
B N31 C31 S3 -2.1(10) . . . . ?
Zn S3 C31 N32 -115.3(5) . . . . ?
Zn S3 C31 N31 63.7(6) . . . . ?
C31 N31 C32 C33 -0.3(8) . . . . ?
B N31 C32 C33 -178.0(6) . . . . ?
N31 C32 C33 N32 0.8(8) . . . . ?
C31 N32 C33 C32 -1.0(7) . . . . ?
C34 N32 C33 C32 175.8(6) . . . . ?
C31 N32 C34 C35 -178.1(6) . . . . ?
C33 N32 C34 C35 5.8(9) . . . . ?
C31 N32 C34 C36 -58.6(9) . . . . ?
C33 N32 C34 C36 125.2(7) . . . . ?
C31 N32 C34 C37 62.4(8) . . . . ?
C33 N32 C34 C37 -113.8(7) . . . . ?
Zn S4 C41 C42 -65.9(6) . . . . ?
Zn S4 C41 C46 117.9(6) . . . . ?
C46 C41 C42 C43 -0.7(10) . . . . ?
S4 C41 C42 C43 -177.0(5) . . . . ?
C41 C42 C43 C44 1.2(12) . . . . ?
C42 C43 C44 C45 -1.8(14) . . . . ?
C42 C43 C44 F 179.5(7) . . . . ?
F C44 C45 C46 -179.4(8) . . . . ?
C43 C44 C45 C46 1.9(16) . . . . ?
C44 C45 C46 C41 -1.4(14) . . . . ?
C42 C41 C46 C45 0.8(11) . . . . ?
S4 C41 C46 C45 177.2(7) . . . . ?
C21 N22 C23 C22 0.4(7) . . . . ?
C24 N22 C23 C22 175.1(5) . . . . ?
N22 C23 C22 N21 -0.1(7) . . . . ?
C21 N21 C22 C23 -0.2(7) . . . . ?
B N21 C22 C23 -171.4(5) . . . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.111

