# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_I
_audit_block_doi                 10.5517/ccz9b4q
_database_code_depnum_ccdc_archive 'CCDC 902693'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C2CC36953B 2013
_audit_update_record             
;
2012-09-23 deposited with the CCDC.
2016-12-02 downloaded from the CCDC.
;
#TrackingRef 'web_deposit_cif_file_0_AaronD.Sadow_1348401140.ToMZnOCHO.cif'

_audit_creation_method           'APEX2 v2009.11-0'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H30 B N3 O5 Zn'
_chemical_formula_iupac          ?
_chemical_formula_weight         492.67
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1030(5)
_cell_length_b                   13.3614(5)
_cell_length_c                   16.2115(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.7950(10)
_cell_angle_gamma                90
_cell_volume                     2392.71(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032

_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;

A X-ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X-ray beam by
using a video camera.The crystal evaluation and data
collection were performed on APEX-2 CCD diffractometer
with the detector to crystal distance of 5cm.
The initial cell constants were obtained from three series of
OMEGA scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
OMEGA with the exposure time of 10 seconds per frame. The
obtained reflections were successfully indexed by an automated
indexing routine built to APEX2 program package. The final cell
constants were calculated from a set of strong reflections from
the actual data collection.

The data were collected using the full sphere routine by
collecting four sets of frames with 0.3 scans in ω with an
exposure time 10 sec per frame. This dataset was corrected for
Lorentz and polarization effects. The absorption correction was
based on a fit of a spherical harmonic function to the empirical
transmission surface as sampled by multiple equivalent
measurements using SADABS software.

;

_diffrn_ambient_temperature      173.(2)

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       'ω scan'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            24027
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_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       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.

;

_reflns_number_total             5942
_reflns_number_gt                4678
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0765
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_number_reflns         5942
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0353P)²+0.7620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
B B 0.0013 0.0007 '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'


_computing_data_collection       'APEX2 Suite (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2009)'


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.686734(17) 0.212435(14) 0.047205(12) 0.02105(6) Uani d . 1 . .
B B1 0.95054(16) 0.21325(13) 0.11853(11) 0.0182(2) Uani d . 1 . .
C C1 0.86073(17) 0.48790(12) 0.13513(12) 0.0315(4) Uani d . 1 . .
H H1A 0.8949 0.5455 0.107 0.038 Uiso calc R 1 . .
H H1B 0.8414 0.5094 0.1907 0.038 Uiso calc R 1 . .
C C2 0.74699(17) 0.44784(12) 0.08362(11) 0.0254(4) Uani d . 1 . .
C C3 0.7373(2) 0.48489(16) -0.00576(12) 0.0444(5) Uani d . 1 . .
H H3A 0.8134 0.4714 -0.0295 0.067 Uiso calc R 1 . .
H H3B 0.7215 0.557 -0.0069 0.067 Uiso calc R 1 . .
H H3C 0.6709 0.45 -0.0383 0.067 Uiso calc R 1 . .
C C4 0.63079(18) 0.46705(14) 0.12315(13) 0.0390(5) Uani d . 1 . .
H H4A 0.5629 0.4348 0.09 0.059 Uiso calc R 1 . .
H H4B 0.6162 0.5393 0.1255 0.059 Uiso calc R 1 . .
H H4C 0.6383 0.4395 0.1795 0.059 Uiso calc R 1 . .
C C5 0.88314(14) 0.32276(12) 0.11401(10) 0.0197(2) Uani d . 1 . .
C C6 0.9654(2) 0.09499(14) -0.09692(11) 0.0349(5) Uani d . 1 . .
H H6A 0.9769 0.0216 -0.0985 0.042 Uiso calc R 1 . .
H H6B 1.0022 0.1253 -0.1441 0.042 Uiso calc R 1 . .
C C7 0.83065(18) 0.12104(12) -0.10079(10) 0.0277(4) Uani d . 1 . .
C C8 0.7937(2) 0.20224(16) -0.16450(12) 0.0429(5) Uani d . 1 . .
H H8A 0.71 0.2226 -0.1594 0.064 Uiso calc R 1 . .
H H8B 0.8 0.1761 -0.2204 0.064 Uiso calc R 1 . .
H H8C 0.8475 0.2601 -0.1546 0.064 Uiso calc R 1 . .
C C9 0.7495(2) 0.02968(16) -0.11315(12) 0.0432(5) Uani d . 1 . .
H H9A 0.7714 -0.0187 -0.0687 0.065 Uiso calc R 1 . .
H H9B 0.76 -0.0011 -0.1668 0.065 Uiso calc R 1 . .
H H9C 0.6649 0.0499 -0.1119 0.065 Uiso calc R 1 . .
C C10 0.92816(16) 0.17002(12) 0.02306(10) 0.0213(2) Uani d . 1 . .
C C11 0.81069(14) 0.01376(12) 0.25031(11) 0.0252(4) Uani d . 1 . .
H H11A 0.7993 0.033 0.308 0.03 Uiso calc R 1 . .
H H11B 0.8243 -0.0594 0.2482 0.03 Uiso calc R 1 . .
C C12 0.70068(14) 0.04408(12) 0.19097(11) 0.0225(2) Uani d . 1 . .
C C13 0.59073(17) 0.06977(16) 0.23526(12) 0.0351(5) Uani d . 1 . .
H H13A 0.6123 0.1217 0.2768 0.053 Uiso calc R 1 . .
H H13B 0.5631 0.0098 0.2626 0.053 Uiso calc R 1 . .
H H13C 0.5258 0.0944 0.1949 0.053 Uiso calc R 1 . .
C C14 0.6684(2) -0.03387(13) 0.12348(12) 0.0323(4) Uani d . 1 . .
H H14A 0.6072 -0.0063 0.0819 0.048 Uiso calc R 1 . .
H H14B 0.6362 -0.0939 0.1482 0.048 Uiso calc R 1 . .
H H14C 0.7411 -0.0515 0.097 0.048 Uiso calc R 1 . .
C C15 0.86366(14) 0.13844(12) 0.16694(9) 0.0181(2) Uani d . 1 . .
C C16 1.08805(14) 0.22245(12) 0.15946(11) 0.0220(2) Uani d . 1 . .
C C17 1.18350(18) 0.24762(18) 0.11454(13) 0.0407(5) Uani d . 1 . .
H H17 1.1681 0.2575 0.0564 0.049 Uiso calc R 1 . .
C C18 1.3011(2) 0.2588(2) 0.15191(16) 0.0538(7) Uani d . 1 . .
H H18 1.3643 0.2761 0.1192 0.065 Uiso calc R 1 . .
C C19 1.3263(2) 0.24511(17) 0.23555(16) 0.0450(5) Uani d . 1 . .
H H19 1.4069 0.2513 0.2609 0.054 Uiso calc R 1 . .
C C20 1.2337(2) 0.22242(13) 0.28213(13) 0.0396(5) Uani d . 1 . .
H H20 1.2498 0.2139 0.3404 0.048 Uiso calc R 1 . .
C C21 1.11674(18) 0.21186(12) 0.24461(11) 0.0297(4) Uani d . 1 . .
H H21 1.0538 0.1968 0.2782 0.036 Uiso calc R 1 . .
C C22 0.4714(2) 0.24300(17) -0.03433(12) 0.0391(5) Uani d . 1 . .
H H22 0.3859 0.2408 -0.0463 0.047 Uiso calc R 1 . .
N N1 0.77351(12) 0.33881(10) 0.08407(8) 0.0215(2) Uani d . 1 . .
N N2 0.82254(12) 0.16305(11) -0.01682(8) 0.0236(2) Uani d . 1 . .
N N3 0.74862(12) 0.13375(10) 0.15076(8) 0.0202(2) Uani d . 1 . .
O O1 0.94568(11) 0.40457(9) 0.14176(8) 0.0275(2) Uani d . 1 . .
O O2 1.01987(11) 0.13630(9) -0.01832(6) 0.0290(2) Uani d . 1 . .
O O3 0.91222(10) 0.06824(8) 0.22085(6) 0.0216(2) Uani d . 1 . .
O O4 0.51665(12) 0.19004(12) 0.02588(9) 0.0406(4) Uani d . 1 . .
O O5 0.5259(2) 0.29556(13) -0.07773(12) 0.0686(5) Uani d . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O4 . 1.9088(14) ?
Zn1 N1 . 2.0051(14) ?
Zn1 N2 . 2.0255(14) ?
Zn1 N3 . 2.0403(14) ?
B1 C16 . 1.607(2) ?
B1 C5 . 1.642(2) ?
B1 C15 . 1.643(2) ?
B1 C10 . 1.647(2) ?
C1 O1 . 1.456(2) ?
C1 C2 . 1.538(3) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 N1 . 1.486(2) ?
C2 C4 . 1.519(3) ?
C2 C3 . 1.525(3) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 N1 . 1.282(2) ?
C5 O1 . 1.348(2) ?
C6 O2 . 1.462(2) ?
C6 C7 . 1.531(3) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 N2 . 1.483(2) ?
C7 C9 . 1.518(3) ?
C7 C8 . 1.525(3) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 N2 . 1.284(2) ?
C10 O2 . 1.352(2) ?
C11 O3 . 1.462(2) ?
C11 C12 . 1.531(2) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 N3 . 1.488(2) ?
C12 C13 . 1.517(2) ?
C12 C14 . 1.527(2) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 N3 . 1.279(2) ?
C15 O3 . 1.356(2) ?
C16 C17 . 1.387(3) ?
C16 C21 . 1.392(2) ?
C17 C18 . 1.391(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.369(4) ?
C18 H18 . 0.95 ?
C19 C20 . 1.369(3) ?
C19 H19 . 0.95 ?
C20 C21 . 1.385(3) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 O5 . 1.200(3) ?
C22 O4 . 1.268(2) ?
C22 H22 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Zn1 N1 . . 128.53(6) ?
O4 Zn1 N2 . . 129.07(6) ?
N1 Zn1 N2 . . 93.84(6) ?
O4 Zn1 N3 . . 108.24(6) ?
N1 Zn1 N3 . . 94.41(6) ?
N2 Zn1 N3 . . 92.72(5) ?
C16 B1 C5 . . 111.11(14) ?
C16 B1 C15 . . 115.38(13) ?
C5 B1 C15 . . 106.06(13) ?
C16 B1 C10 . . 117.50(14) ?
C5 B1 C10 . . 104.23(13) ?
C15 B1 C10 . . 101.26(13) ?
O1 C1 C2 . . 105.32(14) ?
O1 C1 H1A . . 110.7 ?
C2 C1 H1A . . 110.7 ?
O1 C1 H1B . . 110.7 ?
C2 C1 H1B . . 110.7 ?
H1A C1 H1B . . 108.8 ?
N1 C2 C4 . . 109.87(15) ?
N1 C2 C3 . . 108.53(15) ?
C4 C2 C3 . . 111.40(17) ?
N1 C2 C1 . . 100.78(13) ?
C4 C2 C1 . . 113.45(16) ?
C3 C2 C1 . . 112.21(16) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2 C4 H4A . . 109.5 ?
C2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N1 C5 O1 . . 115.36(14) ?
N1 C5 B1 . . 125.24(15) ?
O1 C5 B1 . . 119.39(14) ?
O2 C6 C7 . . 105.45(13) ?
O2 C6 H6A . . 110.7 ?
C7 C6 H6A . . 110.7 ?
O2 C6 H6B . . 110.7 ?
C7 C6 H6B . . 110.7 ?
H6A C6 H6B . . 108.8 ?
N2 C7 C9 . . 109.59(15) ?
N2 C7 C8 . . 108.38(15) ?
C9 C7 C8 . . 111.55(17) ?
N2 C7 C6 . . 101.42(14) ?
C9 C7 C6 . . 112.75(16) ?
C8 C7 C6 . . 112.58(17) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N2 C10 O2 . . 114.92(15) ?
N2 C10 B1 . . 122.82(14) ?
O2 C10 B1 . . 122.23(14) ?
O3 C11 C12 . . 104.81(13) ?
O3 C11 H11A . . 110.8 ?
C12 C11 H11A . . 110.8 ?
O3 C11 H11B . . 110.8 ?
C12 C11 H11B . . 110.8 ?
H11A C11 H11B . . 108.9 ?
N3 C12 C13 . . 111.46(14) ?
N3 C12 C14 . . 107.69(14) ?
C13 C12 C14 . . 110.58(15) ?
N3 C12 C11 . . 100.98(13) ?
C13 C12 C11 . . 113.06(15) ?
C14 C12 C11 . . 112.61(15) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N3 C15 O3 . . 114.96(14) ?
N3 C15 B1 . . 123.65(14) ?
O3 C15 B1 . . 120.95(13) ?
C17 C16 C21 . . 115.78(17) ?
C17 C16 B1 . . 123.13(16) ?
C21 C16 B1 . . 120.95(15) ?
C16 C17 C18 . . 122.1(2) ?
C16 C17 H17 . . 119.0 ?
C18 C17 H17 . . 119.0 ?
C19 C18 C17 . . 120.4(2) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C18 C19 C20 . . 119.1(2) ?
C18 C19 H19 . . 120.5 ?
C20 C19 H19 . . 120.5 ?
C19 C20 C21 . . 120.2(2) ?
C19 C20 H20 . . 119.9 ?
C21 C20 H20 . . 119.9 ?
C20 C21 C16 . . 122.4(2) ?
C20 C21 H21 . . 118.8 ?
C16 C21 H21 . . 118.8 ?
O5 C22 O4 . . 126.5(2) ?
O5 C22 H22 . . 116.8 ?
O4 C22 H22 . . 116.8 ?
C5 N1 C2 . . 110.23(14) ?
C5 N1 Zn1 . . 112.41(11) ?
C2 N1 Zn1 . . 137.31(12) ?
C10 N2 C7 . . 110.64(14) ?
C10 N2 Zn1 . . 114.06(11) ?
C7 N2 Zn1 . . 135.29(12) ?
C15 N3 C12 . . 110.09(14) ?
C15 N3 Zn1 . . 112.94(11) ?
C12 N3 Zn1 . . 132.05(11) ?
C5 O1 C1 . . 106.71(13) ?
C10 O2 C6 . . 106.98(14) ?
C15 O3 C11 . . 106.58(12) ?
C22 O4 Zn1 . . 111.08(15) ?
####################################################################### 
# 
# 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_Ia
_audit_block_doi                 10.5517/ccz9b5r
_database_code_depnum_ccdc_archive 'CCDC 902694'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C2CC36953B 2013
_audit_update_record             
;
2012-09-23 deposited with the CCDC.
2016-12-02 downloaded from the CCDC.
;
#TrackingRef 'web_deposit_cif_file_1_AaronD.Sadow_1348401140.ToMMgOMe.cif'

_audit_creation_method           'APEX2 v2010.11-3'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C44 H64 B2 Mg2 N6 O8, 2(C6 H6)'
_chemical_formula_sum            'C56 H76 B2 Mg2 N6 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         1031.47
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.500(2)
_cell_length_b                   26.648(6)
_cell_length_c                   22.844(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.235(3)
_cell_angle_gamma                90
_cell_volume                     5737.(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8581
_cell_measurement_theta_min      2.2924
_cell_measurement_theta_max      28.5164
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208

_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;

A X-ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X-ray beam by
using a video camera.The crystal evaluation and data
collection were performed on APEX-2 CCD diffractometer
with the detector to crystal distance of 5cm.
The initial cell constants were obtained from three series of
OMEGA scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
OMEGA with the exposure time of 10 seconds per frame. The
obtained reflections were successfully indexed by an automated
indexing routine built to APEX2 program package. The final cell
constants were calculated from a set of strong reflections from
the actual data collection.

The data were collected using the full sphere routine by
collecting four sets of frames with 0.3 scans in ω with an
exposure time 10 sec per frame. This dataset was corrected for
Lorentz and polarization effects. The absorption correction was
based on a fit of a spherical harmonic function to the empirical
transmission surface as sampled by multiple equivalent
measurements using SADABS software.

;

_diffrn_ambient_temperature      173.(2)

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       'ω scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            29698
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_full        28.65
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.

One half of a dimer in asymmetric unit.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.

;

_reflns_number_total             7356
_reflns_number_gt                5683
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1105
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_number_reflns         7356
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0515P)²+3.7204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


_computing_data_collection       'APEX2 Suite (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2009)'


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg1 0.53646(4) 0.85285(15) 0.318317(16) 0.01947(10) Uani d . 1 . .
B B1 0.54042(15) 0.85561(5) 0.46200(6) 0.0220(3) Uani d . 1 . .
C C1 0.65688(16) 0.98361(5) 0.35005(6) 0.0329(3) Uani d . 1 . .
H H1A 0.7226 0.976 0.3855 0.049 Uiso calc R 1 . .
H H1B 0.6634 1.0193 0.3406 0.049 Uiso calc R 1 . .
H H1C 0.6818 0.9635 0.317 0.049 Uiso calc R 1 . .
C C2 0.50562(14) 0.97126(5) 0.36112(5) 0.0244(3) Uani d . 1 . .
C C3 0.39467(16) 0.98695(5) 0.31076(6) 0.0331(3) Uani d . 1 . .
H H3A 0.4078 0.9677 0.2753 0.05 Uiso calc R 1 . .
H H3B 0.4048 1.0228 0.3028 0.05 Uiso calc R 1 . .
H H3C 0.2997 0.9805 0.3216 0.05 Uiso calc R 1 . .
C C4 0.47321(17) 0.99225(5) 0.42025(5) 0.0322(3) Uani d . 1 . .
H H4A 0.5337 1.0217 0.4322 0.039 Uiso calc R 1 . .
H H4B 0.3723 1.0022 0.4182 0.039 Uiso calc R 1 . .
C C5 0.50897(13) 0.90868(4) 0.42770(5) 0.0217(2) Uani d . 1 . .
C C6 0.49104(17) 0.71199(6) 0.36483(7) 0.0399(3) Uani d . 1 . .
H H6A 0.5432 0.719 0.3314 0.06 Uiso calc R 1 . .
H H6B 0.4526 0.6778 0.3613 0.06 Uiso calc R 1 . .
H H6C 0.5553 0.7151 0.4017 0.06 Uiso calc R 1 . .
C C7 0.36982(14) 0.74938(5) 0.36490(5) 0.0251(3) Uani d . 1 . .
C C8 0.26644(17) 0.74503(6) 0.30863(6) 0.0369(3) Uani d . 1 . .
H H8A 0.1926 0.7707 0.3086 0.055 Uiso calc R 1 . .
H H8B 0.2226 0.7117 0.3067 0.055 Uiso calc R 1 . .
H H8C 0.3175 0.7499 0.2744 0.055 Uiso calc R 1 . .
C C9 0.29745(15) 0.74424(5) 0.42081(6) 0.0292(3) Uani d . 1 . .
H H9A 0.1953 0.7526 0.4128 0.035 Uiso calc R 1 . .
H H9B 0.3075 0.7097 0.4368 0.035 Uiso calc R 1 . .
C C10 0.44025(13) 0.81199(4) 0.42817(5) 0.0213(2) Uani d . 1 . .
C C11 0.87080(17) 0.77305(6) 0.34934(7) 0.0395(3) Uani d . 1 . .
H H11A 0.8006 0.7481 0.358 0.059 Uiso calc R 1 . .
H H11B 0.9648 0.7574 0.3526 0.059 Uiso calc R 1 . .
H H11C 0.8455 0.7859 0.3092 0.059 Uiso calc R 1 . .
C C12 0.87307(14) 0.81603(6) 0.39299(6) 0.0305(3) Uani d . 1 . .
C C13 0.97567(17) 0.85718(7) 0.38030(7) 0.0425(4) Uani d . 1 . .
H H13A 0.948 0.8704 0.3405 0.064 Uiso calc R 1 . .
H H13B 1.0719 0.8434 0.383 0.064 Uiso calc R 1 . .
H H13C 0.9733 0.8843 0.4092 0.064 Uiso calc R 1 . .
C C14 0.90522(17) 0.79728(8) 0.45707(7) 0.0463(4) Uani d . 1 . .
H H14A 0.9027 0.7602 0.4586 0.056 Uiso calc R 1 . .
H H14B 0.9998 0.8089 0.4751 0.056 Uiso calc R 1 . .
C C15 0.69527(14) 0.83830(5) 0.44475(5) 0.0244(3) Uani d . 1 . .
C C16 0.52047(16) 0.86139(5) 0.53094(5) 0.0274(3) Uani d . 1 . .
C C17 0.6302(2) 0.86236(6) 0.57789(6) 0.0414(4) Uani d . 1 . .
H H17 0.7253 0.8578 0.5701 0.05 Uiso calc R 1 . .
C C18 0.6030(3) 0.86987(7) 0.63608(7) 0.0570(5) Uani d . 1 . .
H H18 0.6797 0.8701 0.6671 0.068 Uiso calc R 1 . .
C C19 0.4675(3) 0.87692(6) 0.64883(7) 0.0547(5) Uani d . 1 . .
H H19 0.4498 0.8817 0.6885 0.066 Uiso calc R 1 . .
C C20 0.3570(2) 0.87699(6) 0.60355(7) 0.0480(4) Uani d . 1 . .
H H20 0.2626 0.8823 0.6118 0.058 Uiso calc R 1 . .
C C21 0.38357(17) 0.86926(6) 0.54565(6) 0.0361(3) Uani d . 1 . .
H H21 0.306 0.8693 0.515 0.043 Uiso calc R 1 . .
C C22 0.76462(14) 0.87096(6) 0.23300(6) 0.0312(3) Uani d . 1 . .
H H22A 0.7957 0.9007 0.2564 0.047 Uiso calc R 1 . .
H H22B 0.7577 0.8792 0.1909 0.047 Uiso calc R 1 . .
H H22C 0.8335 0.8438 0.2421 0.047 Uiso calc R 1 . .
C C23 1.0 1.00661(15) 0.75 0.126(3) Uani d S 1 . .
H H23 1.0 1.0423 0.75 0.151 Uiso calc SR 1 . .
C C24 0.9991(3) 0.98058(13) 0.80189(19) 0.1108(13) Uani d . 1 . .
H H24 0.9982 0.9983 0.8379 0.133 Uiso calc R 1 . .
C C25 0.9994(5) 0.93090(14) 0.80174(18) 0.1296(14) Uani d . 1 . .
H H25 0.9992 0.9128 0.8375 0.156 Uiso calc R 1 . .
C C26 1.0 0.90630(17) 0.75 0.167(3) Uani d S 1 . .
H H26 1.0 0.8707 0.75 0.2 Uiso calc SR 1 . .
C C27 0.9791(2) 0.95038(8) 0.98604(9) 0.0604(5) Uani d . 1 . .
H H27 0.9648 0.9159 0.9765 0.072 Uiso calc R 1 . .
C C28 0.8676(2) 0.97896(9) 0.99973(9) 0.0624(5) Uani d . 1 . .
H H28 0.7764 0.9643 0.9994 0.075 Uiso calc R 1 . .
C C29 0.8878(2) 1.02857(9) 1.01388(9) 0.0629(5) Uani d . 1 . .
H H29 0.811 1.0484 1.0236 0.075 Uiso calc R 1 . .
N N1 0.50003(11) 0.91597(4) 0.37173(4) 0.0218(2) Uani d . 1 . .
N N2 0.43417(11) 0.80047(4) 0.37319(4) 0.0229(2) Uani d . 1 . .
N N3 0.72754(11) 0.83755(4) 0.39187(5) 0.0268(2) Uani d . 1 . .
O O1 0.50552(11) 0.95066(3) 0.46120(4) 0.0289(2) Uani d . 1 . .
O O2 0.37190(10) 0.78001(3) 0.46150(4) 0.0262(2) Uani d . 1 . .
O O3 0.79418(11) 0.81875(4) 0.48715(4) 0.0360(2) Uani d . 1 . .
O O4 0.63110(9) 0.85549(3) 0.24671(4) 0.02399(19) Uani d . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 O4 . 1.9645(10) ?
Mg1 O4 2_655 2.0372(10) ?
Mg1 N1 . 2.1317(11) ?
Mg1 N2 . 2.1843(11) ?
Mg1 N3 . 2.3487(12) ?
Mg1 Mg1 2_655 3.1108(10) ?
B1 C16 . 1.6170(18) ?
B1 C5 . 1.6262(18) ?
B1 C10 . 1.6337(18) ?
B1 C15 . 1.6365(19) ?
C1 C2 . 1.5260(19) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 N1 . 1.4952(16) ?
C2 C3 . 1.5179(19) ?
C2 C4 . 1.5287(17) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 O1 . 1.4578(15) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 N1 . 1.2854(15) ?
C5 O1 . 1.3579(14) ?
C6 C7 . 1.523(2) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 N2 . 1.4946(16) ?
C7 C8 . 1.5206(18) ?
C7 C9 . 1.5308(18) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 O2 . 1.4517(15) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 N2 . 1.2871(15) ?
C10 O2 . 1.3609(14) ?
C11 C12 . 1.517(2) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 N3 . 1.4940(17) ?
C12 C13 . 1.519(2) ?
C12 C14 . 1.540(2) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 O3 . 1.4473(19) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 N3 . 1.2833(16) ?
C15 O3 . 1.3650(15) ?
C16 C17 . 1.398(2) ?
C16 C21 . 1.399(2) ?
C17 C18 . 1.400(2) ?
C17 H17 . 0.95 ?
C18 C19 . 1.368(3) ?
C18 H18 . 0.95 ?
C19 C20 . 1.378(3) ?
C19 H19 . 0.95 ?
C20 C21 . 1.393(2) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 O4 . 1.4061(16) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C24 . 1.374(4) ?
C23 C24 2_756 1.374(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.324(5) ?
C24 H24 . 0.95 ?
C25 C26 . 1.352(4) ?
C25 H25 . 0.95 ?
C26 C25 2_756 1.352(4) ?
C26 H26 . 0.95 ?
C27 C28 . 1.372(3) ?
C27 C29 5_777 1.383(3) ?
C27 H27 . 0.95 ?
C28 C29 . 1.369(3) ?
C28 H28 . 0.95 ?
C29 C27 5_777 1.383(3) ?
C29 H29 . 0.95 ?
O4 Mg1 2_655 2.0371(10) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Mg1 O4 . 2_655 77.83(4) ?
O4 Mg1 N1 . . 124.94(4) ?
O4 Mg1 N1 2_655 . 102.81(4) ?
O4 Mg1 N2 . . 141.63(4) ?
O4 Mg1 N2 2_655 . 94.43(4) ?
N1 Mg1 N2 . . 93.42(4) ?
O4 Mg1 N3 . . 102.03(4) ?
O4 Mg1 N3 2_655 . 171.98(4) ?
N1 Mg1 N3 . . 83.92(4) ?
N2 Mg1 N3 . . 80.68(4) ?
O4 Mg1 Mg1 . 2_655 39.83(3) ?
O4 Mg1 Mg1 2_655 2_655 38.15(3) ?
N1 Mg1 Mg1 . 2_655 122.86(3) ?
N2 Mg1 Mg1 . 2_655 121.12(3) ?
N3 Mg1 Mg1 . 2_655 140.55(3) ?
C16 B1 C5 . . 110.45(10) ?
C16 B1 C10 . . 113.32(10) ?
C5 B1 C10 . . 109.28(10) ?
C16 B1 C15 . . 118.72(11) ?
C5 B1 C15 . . 104.19(10) ?
C10 B1 C15 . . 99.98(10) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 111.03(10) ?
N1 C2 C1 . . 107.03(11) ?
C3 C2 C1 . . 113.17(11) ?
N1 C2 C4 . . 101.66(9) ?
C3 C2 C4 . . 111.78(11) ?
C1 C2 C4 . . 111.47(11) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
O1 C4 C2 . . 103.84(10) ?
O1 C4 H4A . . 111.0 ?
C2 C4 H4A . . 111.0 ?
O1 C4 H4B . . 111.0 ?
C2 C4 H4B . . 111.0 ?
H4A C4 H4B . . 109.0 ?
N1 C5 O1 . . 115.65(11) ?
N1 C5 B1 . . 126.56(11) ?
O1 C5 B1 . . 117.45(10) ?
C7 C6 H6A . . 109.5 ?
C7 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C7 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N2 C7 C8 . . 112.76(10) ?
N2 C7 C6 . . 107.38(11) ?
C8 C7 C6 . . 110.93(12) ?
N2 C7 C9 . . 101.26(10) ?
C8 C7 C9 . . 112.85(11) ?
C6 C7 C9 . . 111.20(11) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O2 C9 C7 . . 103.99(10) ?
O2 C9 H9A . . 111.0 ?
C7 C9 H9A . . 111.0 ?
O2 C9 H9B . . 111.0 ?
C7 C9 H9B . . 111.0 ?
H9A C9 H9B . . 109.0 ?
N2 C10 O2 . . 115.51(11) ?
N2 C10 B1 . . 125.68(11) ?
O2 C10 B1 . . 118.11(10) ?
C12 C11 H11A . . 109.5 ?
C12 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C12 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N3 C12 C11 . . 110.00(11) ?
N3 C12 C13 . . 109.52(12) ?
C11 C12 C13 . . 112.08(12) ?
N3 C12 C14 . . 102.31(11) ?
C11 C12 C14 . . 111.38(13) ?
C13 C12 C14 . . 111.12(13) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O3 C14 C12 . . 104.70(11) ?
O3 C14 H14A . . 110.8 ?
C12 C14 H14A . . 110.8 ?
O3 C14 H14B . . 110.8 ?
C12 C14 H14B . . 110.8 ?
H14A C14 H14B . . 108.9 ?
N3 C15 O3 . . 115.92(12) ?
N3 C15 B1 . . 124.03(11) ?
O3 C15 B1 . . 119.74(10) ?
C17 C16 C21 . . 116.01(13) ?
C17 C16 B1 . . 125.53(13) ?
C21 C16 B1 . . 118.33(12) ?
C16 C17 C18 . . 121.48(17) ?
C16 C17 H17 . . 119.3 ?
C18 C17 H17 . . 119.3 ?
C19 C18 C17 . . 120.84(17) ?
C19 C18 H18 . . 119.6 ?
C17 C18 H18 . . 119.6 ?
C18 C19 C20 . . 119.26(14) ?
C18 C19 H19 . . 120.4 ?
C20 C19 H19 . . 120.4 ?
C19 C20 C21 . . 120.03(17) ?
C19 C20 H20 . . 120.0 ?
C21 C20 H20 . . 120.0 ?
C20 C21 C16 . . 122.37(16) ?
C20 C21 H21 . . 118.8 ?
C16 C21 H21 . . 118.8 ?
O4 C22 H22A . . 109.5 ?
O4 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
O4 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C24 C23 C24 . 2_756 119.4(4) ?
C24 C23 H23 . . 120.3 ?
C24 C23 H23 2_756 . 120.3 ?
C25 C24 C23 . . 120.2(4) ?
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
C24 C25 C26 . . 119.2(4) ?
C24 C25 H25 . . 120.4 ?
C26 C25 H25 . . 120.4 ?
C25 C26 C25 . 2_756 122.0(5) ?
C25 C26 H26 . . 119.0 ?
C25 C26 H26 2_756 . 119.0 ?
C28 C27 C29 . 5_777 120.4(2) ?
C28 C27 H27 . . 119.8 ?
C29 C27 H27 5_777 . 119.8 ?
C29 C28 C27 . . 120.0(2) ?
C29 C28 H28 . . 120.0 ?
C27 C28 H28 . . 120.0 ?
C28 C29 C27 . 5_777 119.5(2) ?
C28 C29 H29 . . 120.2 ?
C27 C29 H29 5_777 . 120.2 ?
C5 N1 C2 . . 108.10(10) ?
C5 N1 Mg1 . . 117.07(8) ?
C2 N1 Mg1 . . 132.31(7) ?
C10 N2 C7 . . 107.96(10) ?
C10 N2 Mg1 . . 116.04(8) ?
C7 N2 Mg1 . . 135.55(8) ?
C15 N3 C12 . . 108.67(10) ?
C15 N3 Mg1 . . 114.58(9) ?
C12 N3 Mg1 . . 135.16(8) ?
C5 O1 C4 . . 106.43(9) ?
C10 O2 C9 . . 106.32(9) ?
C15 O3 C14 . . 106.97(10) ?
C22 O4 Mg1 . . 135.75(8) ?
C22 O4 Mg1 . 2_655 119.45(8) ?
Mg1 O4 Mg1 . 2_655 102.02(4) ?
####################################################################### 
# 
# 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_I
_audit_block_doi                 10.5517/ccz9b6s
_database_code_depnum_ccdc_archive 'CCDC 902695'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C2CC36953B 2013
_audit_update_record             
;
2012-09-23 deposited with the CCDC.
2016-12-02 downloaded from the CCDC.
;
#TrackingRef 'web_deposit_cif_file_0_AaronSadow_1352927324.ToMZnSi(SiHMe2)3_1.cif'

_audit_creation_method           'APEX2 v2010.11-3'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H47 B N3 O3 Si4 Zn'
_chemical_formula_iupac          ?
_chemical_formula_weight         650.22
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4488(12)
_cell_length_b                   27.824(4)
_cell_length_c                   13.6110(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.087(2)
_cell_angle_gamma                90
_cell_volume                     3573.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.6082
_cell_measurement_theta_max      29.1631
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380

_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;

A X-ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X-ray beam by
using a video camera.The crystal evaluation and data
collection were performed on APEX-2 CCD diffractometer
with the detector to crystal distance of 5cm.
The initial cell constants were obtained from three series of
OMEGA scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
OMEGA with the exposure time of 10 seconds per frame. The
obtained reflections were successfully indexed by an automated
indexing routine built to APEX2 program package. The final cell
constants were calculated from a set of strong reflections from
the actual data collection.

The data were collected using the full sphere routine by
collecting four sets of frames with 0.3 scans in ω with an
exposure time 10 sec per frame. This dataset was corrected for
Lorentz and polarization effects. The absorption correction was
based on a fit of a spherical harmonic function to the empirical
transmission surface as sampled by multiple equivalent
measurements using SADABS software.

;

_diffrn_ambient_temperature      173.(2)

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       'ω scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            38908
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         29.54
_diffrn_reflns_theta_full        29.54
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
Hydrogens of Si were found objectively on a difference Fourier map and were
refined with relative to basic Si atom isotropic displacement coefficients.
All other hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.

Three SiMe₃ groups are disordered by two positions with occupancy factors
0.5. EADP restrains were applied to C atoms of disordered group together with
DFIX restrain for Si- H distance.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.

;

_reflns_number_total             9895
_reflns_number_gt                7943
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1388
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_number_reflns         9895
_refine_ls_number_parameters     422
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0679P)²+3.0567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.731
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'


_computing_data_collection       'APEX2 Suite (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2009)'


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.62291(17) 0.12907(6) 0.298866(12) 0.02106(4) Uani d . 1.0 A .
B B1 0.80907(18) 0.13408(6) 0.49688(12) 0.0240(3) Uani d . 1.0 . .
C C1 0.7256(3) -0.00452(8) 0.2989(3) 0.1167(15) Uani d . 1.0 . .
H H1A 0.689 -0.0079 0.3645 0.175 Uiso calc R 1.0 . .
H H1B 0.7683 -0.0349 0.2795 0.175 Uiso calc R 1.0 . .
H H1C 0.6477 0.0038 0.2515 0.175 Uiso calc R 1.0 . .
C C2 0.8846(3) 0.04440(11) 0.20016(15) 0.0891(8) Uani d . 1.0 . .
H H2A 0.8033 0.0534 0.1563 0.134 Uiso calc R 1.0 . .
H H2B 0.9295 0.0155 0.1747 0.134 Uiso calc R 1.0 . .
H H2C 0.9533 0.0708 0.2036 0.134 Uiso calc R 1.0 . .
C C3 0.83556(17) 0.03445(5) 0.30059(12) 0.0294(3) Uani d . 1.0 . .
C C4 0.9573(2) 0.02288(7) 0.37424(13) 0.0474(5) Uani d . 1.0 . .
H H4A 0.9485 -0.0103 0.3994 0.057 Uiso calc R 1.0 . .
H H4B 1.0493 0.026 0.3433 0.057 Uiso calc R 1.0 . .
C C5 0.84091(15) 0.08809(5) 0.42630(10) 0.0238(3) Uani d . 1.0 . .
C C6 0.3324(3) 0.18018(15) 0.4394(3) 0.1492(12) Uani d . 1.0 . .
H H6A 0.3928 0.2075 0.4591 0.224 Uiso calc R 1.0 . .
H H6B 0.239 0.1841 0.4664 0.224 Uiso calc R 1.0 . .
H H6C 0.3218 0.1786 0.3675 0.224 Uiso calc R 1.0 . .
C C7 0.4008(2) 0.13351(9) 0.47913(14) 0.0478(6) Uani d . 1.0 . .
C C8 0.3140(3) 0.09114(16) 0.4536(2) 0.1383(12) Uani d . 1.0 . .
H H8A 0.2886 0.0913 0.3829 0.207 Uiso calc R 1.0 . .
H H8B 0.2276 0.0919 0.4903 0.207 Uiso calc R 1.0 . .
H H8C 0.368 0.062 0.4707 0.207 Uiso calc R 1.0 . .
C C9 0.4353(2) 0.13661(9) 0.58906(14) 0.0472(5) Uani d . 1.0 . .
H H9A 0.3919 0.1656 0.6169 0.057 Uiso calc R 1.0 . .
H H9B 0.3996 0.1079 0.6229 0.057 Uiso calc R 1.0 . .
C C10 0.63794(17) 0.13358(5) 0.50945(11) 0.0264(3) Uani d . 1.0 . .
C C11 0.8748(3) 0.21411(10) 0.19448(17) 0.0780(8) Uani d . 1.0 . .
H H11A 0.9523 0.1913 0.2083 0.117 Uiso calc R 1.0 . .
H H11B 0.9115 0.2427 0.1624 0.117 Uiso calc R 1.0 . .
H H11C 0.8017 0.199 0.1509 0.117 Uiso calc R 1.0 . .
C C12 0.81170(18) 0.22844(6) 0.28921(12) 0.0319(4) Uani d . 1.0 . .
C C13 0.6908(3) 0.26328(8) 0.2700(3) 0.0822(9) Uani d . 1.0 . .
H H13A 0.6177 0.2483 0.2264 0.123 Uiso calc R 1.0 . .
H H13B 0.726 0.2923 0.2386 0.123 Uiso calc R 1.0 . .
H H13C 0.6503 0.2719 0.3324 0.123 Uiso calc R 1.0 . .
C C14 0.9230(2) 0.24847(7) 0.36381(15) 0.0524(5) Uani d . 1.0 . .
H H14A 1.0166 0.2504 0.3347 0.063 Uiso calc R 1.0 . .
H H14B 0.8959 0.281 0.3854 0.063 Uiso calc R 1.0 . .
C C15 0.83144(16) 0.18005(5) 0.42361(11) 0.0262(3) Uani d . 1.0 . .
C C16 0.90011(17) 0.13048(5) 0.60045(11) 0.0271(3) Uani d . 1.0 . .
C C17 0.86416(19) 0.09437(7) 0.66701(12) 0.0357(4) Uani d . 1.0 . .
H H17 0.7856 0.0741 0.6501 0.043 Uiso calc R 1.0 . .
C C18 0.9391(2) 0.08712(7) 0.75656(13) 0.0388(4) Uani d . 1.0 . .
H H18 0.9112 0.0624 0.7997 0.047 Uiso calc R 1.0 . .
C C19 1.0543(2) 0.11587(7) 0.78270(13) 0.0405(4) Uani d . 1.0 . .
H H19 1.1061 0.1112 0.8437 0.049 Uiso calc R 1.0 . .
C C20 1.09318(19) 0.15151(8) 0.71884(13) 0.0413(4) Uani d . 1.0 . .
H H20 1.1725 0.1713 0.7361 0.05 Uiso calc R 1.0 . .
C C21 1.01692(17) 0.15869(6) 0.62905(12) 0.0328(4) Uani d . 1.0 . .
H H21 1.0456 0.1835 0.5865 0.039 Uiso calc R 1.0 . .
C C22A 0.3338(5) 0.01635(18) 0.2247(4) 0.0618(7) Uani d P 0.5420(6) A 1
H H22A 0.4133 0.0093 0.2717 0.093 Uiso calc PR 0.5420(6) A 1
H H22B 0.287 -0.0137 0.2042 0.093 Uiso calc PR 0.5420(6) A 1
H H22C 0.2658 0.0372 0.256 0.093 Uiso calc PR 0.5420(6) A 1
C C23A 0.1918(4) 0.05580(16) 0.0345(3) 0.0524(9) Uani d P 0.5420(6) A 1
C C24A 0.4894(5) 0.11156(19) -0.1144(3) 0.0568(13) Uani d P 0.5420(6) A 1
H H24A 0.3868 0.1169 -0.116 0.085 Uiso calc PR 0.5420(6) A 1
H H24B 0.5089 0.077 -0.1093 0.085 Uiso calc PR 0.5420(6) A 1
H H24C 0.5272 0.1241 -0.175 0.085 Uiso calc PR 0.5420(6) A 1
C C25A 0.7661(4) 0.1276(2) -0.0116(3) 0.0569(15) Uani d P 0.5420(6) A 1
H H25A 0.828 0.1417 0.0408 0.085 Uiso calc PR 0.5420(6) A 1
H H25B 0.7959 0.1387 -0.0757 0.085 Uiso calc PR 0.5420(6) A 1
H H25C 0.7726 0.0925 -0.0083 0.085 Uiso calc PR 0.5420(6) A 1
C C26A 0.3125(6) 0.23558(19) 0.1822(5) 0.0702(11) Uani d P 0.5420(6) A 1
H H26A 0.368 0.2372 0.2451 0.105 Uiso calc PR 0.5420(6) A 1
H H26B 0.2233 0.2531 0.1876 0.105 Uiso calc PR 0.5420(6) A 1
H H26C 0.3666 0.2501 0.1305 0.105 Uiso calc PR 0.5420(6) A 1
C C27A 0.1680(5) 0.17536(19) 0.0292(4) 0.0678(11) Uani d P 0.5420(6) A 1
H H27A 0.1469 0.1429 0.0045 0.102 Uiso calc PR 0.5420(6) A 1
H H27B 0.2231 0.1928 -0.0183 0.102 Uiso calc PR 0.5420(6) A 1
H H27C 0.0791 0.1925 0.0384 0.102 Uiso calc PR 0.5420(6) A 1
C C22B 0.3470(7) 0.0144(2) 0.2275(6) 0.0618(7) Uani d P 0.4580(6) A 2
H H22D 0.373 0.0227 0.2961 0.093 Uiso calc PR 0.4580(6) A 2
H H22E 0.4283 -0.0003 0.1976 0.093 Uiso calc PR 0.4580(6) A 2
H H22F 0.2676 -0.0083 0.2253 0.093 Uiso calc PR 0.4580(6) A 2
C C23B 0.2496(5) 0.0396(2) 0.0229(4) 0.0524(9) Uani d P 0.4580(6) A 2
C C24B 0.4719(7) 0.1316(2) -0.1126(4) 0.0568(13) Uani d P 0.4580(6) A 2
H H24D 0.3736 0.1208 -0.1097 0.085 Uiso calc PR 0.4580(6) A 2
H H24E 0.509 0.1217 -0.1754 0.085 Uiso calc PR 0.4580(6) A 2
H H24F 0.4756 0.1667 -0.1072 0.085 Uiso calc PR 0.4580(6) A 2
C C25B 0.7662(9) 0.1214(3) -0.0087(6) 0.074(2) Uani d P 0.4580(6) A 2
H H25D 0.8282 0.1081 0.0447 0.111 Uiso calc PR 0.4580(6) A 2
H H25E 0.7677 0.1566 -0.0052 0.111 Uiso calc PR 0.4580(6) A 2
H H25F 0.7997 0.111 -0.0722 0.111 Uiso calc PR 0.4580(6) A 2
C C26B 0.3021(8) 0.2316(3) 0.2055(6) 0.0702(11) Uani d P 0.4580(6) A 2
H H26D 0.3768 0.2368 0.2571 0.105 Uiso calc PR 0.4580(6) A 2
H H26E 0.2266 0.212 0.2315 0.105 Uiso calc PR 0.4580(6) A 2
H H26F 0.2631 0.2627 0.1836 0.105 Uiso calc PR 0.4580(6) A 2
C C27B 0.2167(6) 0.1950(2) 0.0135(5) 0.0678(11) Uani d P 0.4580(6) A 2
H H27D 0.2391 0.1766 -0.045 0.102 Uiso calc PR 0.4580(6) A 2
H H27E 0.1849 0.2273 -0.0062 0.102 Uiso calc PR 0.4580(6) A 2
H H27F 0.1413 0.1787 0.0473 0.102 Uiso calc PR 0.4580(6) A 2
N N1 0.77493(13) 0.07855(4) 0.34374(9) 0.0250(3) Uani d . 1.0 . .
N N2 0.54295(14) 0.12924(5) 0.43892(10) 0.0274(3) Uani d . 1.0 . .
N N3 0.76251(14) 0.18473(5) 0.34000(9) 0.0271(3) Uani d . 1.0 . .
O O1 0.94718(12) 0.05764(4) 0.45370(8) 0.0319(3) Uani d . 1.0 . .
O O2 0.58858(13) 0.13910(5) 0.60052(8) 0.0381(3) Uani d . 1.0 . .
O O3 0.92764(13) 0.21506(4) 0.44637(9) 0.0368(3) Uani d . 1.0 . .
Si Si1 0.48030(4) 0.124938(15) 0.14752(3) 0.02472(9) Uani d . 1.0 . .
Si Si2A 0.39705(9) 0.04551(3) 0.12141(6) 0.03131(19) Uani d P 0.5420(6) A 1
H H21S 0.520(4) 0.0224(13) 0.094(3) 0.038 Uiso d P 0.5420(6) A 1
Si Si3A 0.58347(10) 0.14613(3) 0.00392(6) 0.0343(2) Uani d P 0.5420(6) A 1
H H31S 0.575(4) 0.2049(14) -0.002(3) 0.041 Uiso d P 0.5420(6) A 1
Si Si4A 0.27348(9) 0.17124(3) 0.15077(6) 0.03028(19) Uani d P 0.5420(6) A 1
H H41S 0.180(4) 0.1502(14) 0.218(3) 0.036 Uiso d P 0.5420(6) A 1
Si Si2B 0.29072(11) 0.07296(4) 0.15454(8) 0.0391(3) Uani d PD 0.4580(6) A 2
H H22S 0.1901(4) 0.0986(2) 0.2217(4) 0.047 Uiso d PD 0.4580(6) A 2
Si Si3B 0.59469(12) 0.10106(4) 0.00317(7) 0.0341(2) Uani d P 0.4580(6) A 2
H H32S 0.625(4) 0.0485(16) 0.011(3) 0.041 Uiso d P 0.4580(6) A 2
Si Si4B 0.37840(11) 0.19974(4) 0.09831(8) 0.0385(3) Uani d PD 0.4580(6) A 2
H H42S 0.4773(4) 0.23200(17) 0.0420(4) 0.046 Uiso d PD 0.4580(6) A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N1 . 2.0779(12) ?
Zn1 N2 . 2.0880(13) ?
Zn1 N3 . 2.0910(13) ?
Zn1 Si1 . 2.4028(5) ?
B1 C16 . 1.615(2) ?
B1 C10 . 1.635(2) ?
B1 C5 . 1.638(2) ?
B1 C15 . 1.642(2) ?
C1 C3 . 1.501(3) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C3 . 1.493(3) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 N1 . 1.4884(19) ?
C3 C4 . 1.519(2) ?
C4 O1 . 1.458(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 N1 . 1.2832(18) ?
C5 O1 . 1.3508(18) ?
C6 C7 . 1.535(4) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 C8 . 1.467(4) ?
C7 N2 . 1.483(2) ?
C7 C9 . 1.517(3) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 O2 . 1.450(2) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 N2 . 1.284(2) ?
C10 O2 . 1.3564(19) ?
C11 C12 . 1.503(3) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 N3 . 1.486(2) ?
C12 C13 . 1.510(3) ?
C12 C14 . 1.527(2) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 O3 . 1.457(2) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 N3 . 1.2870(19) ?
C15 O3 . 1.3569(18) ?
C16 C21 . 1.393(2) ?
C16 C17 . 1.407(2) ?
C17 C18 . 1.391(2) ?
C17 H17 . 0.95 ?
C18 C19 . 1.382(3) ?
C18 H18 . 0.95 ?
C19 C20 . 1.381(3) ?
C19 H19 . 0.95 ?
C20 C21 . 1.399(2) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22A Si2A . 1.756(6) ?
C22A H22A . 0.98 ?
C22A H22B . 0.98 ?
C22A H22C . 0.98 ?
C23A Si2A . 2.235(4) ?
C24A Si3A . 2.039(4) ?
C24A H24A . 0.98 ?
C24A H24B . 0.98 ?
C24A H24C . 0.98 ?
C25A Si3A . 1.824(5) ?
C25A H25A . 0.98 ?
C25A H25B . 0.98 ?
C25A H25C . 0.98 ?
C26A Si4A . 1.873(5) ?
C26A H26A . 0.98 ?
C26A H26B . 0.98 ?
C26A H26C . 0.98 ?
C27A Si4A . 1.888(5) ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C22B Si2B . 1.966(7) ?
C22B H22D . 0.98 ?
C22B H22E . 0.98 ?
C22B H22F . 0.98 ?
C23B Si2B . 2.037(5) ?
C24B Si3B . 2.087(6) ?
C24B H24D . 0.98 ?
C24B H24E . 0.98 ?
C24B H24F . 0.98 ?
C25B Si3B . 1.732(9) ?
C25B H25D . 0.98 ?
C25B H25E . 0.98 ?
C25B H25F . 0.98 ?
C26B Si4B . 1.884(8) ?
C26B H26D . 0.98 ?
C26B H26E . 0.98 ?
C26B H26F . 0.98 ?
C27B Si4B . 1.869(5) ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
Si1 Si3A . 2.3073(10) ?
Si1 Si2B . 2.3083(11) ?
Si1 Si4A . 2.3430(9) ?
Si1 Si2A . 2.3662(10) ?
Si1 Si4B . 2.3745(11) ?
Si1 Si3B . 2.3872(11) ?
Si2A H21S . 1.40(4) ?
Si3A H31S . 1.64(4) ?
Si4A H41S . 1.43(4) ?
Si2B H22S . 1.5298(19) ?
Si3B H32S . 1.49(5) ?
Si4B H42S . 1.531(2) ?
Si4B H42S . 1.531(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Zn1 N2 . . 90.66(5) ?
N1 Zn1 N3 . . 90.36(5) ?
N2 Zn1 N3 . . 90.45(5) ?
N1 Zn1 Si1 . . 124.51(4) ?
N2 Zn1 Si1 . . 124.68(4) ?
N3 Zn1 Si1 . . 125.56(4) ?
C16 B1 C10 . . 113.05(13) ?
C16 B1 C5 . . 110.95(12) ?
C10 B1 C5 . . 105.58(12) ?
C16 B1 C15 . . 119.90(13) ?
C10 B1 C15 . . 103.33(12) ?
C5 B1 C15 . . 102.62(12) ?
C3 C1 H1A . . 109.5 ?
C3 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C3 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C3 C2 H2A . . 109.5 ?
C3 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C3 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
N1 C3 C2 . . 110.70(15) ?
N1 C3 C1 . . 108.72(16) ?
C2 C3 C1 . . 111.6(2) ?
N1 C3 C4 . . 102.01(12) ?
C2 C3 C4 . . 112.47(17) ?
C1 C3 C4 . . 110.9(2) ?
O1 C4 C3 . . 105.75(14) ?
O1 C4 H4A . . 110.6 ?
C3 C4 H4A . . 110.6 ?
O1 C4 H4B . . 110.6 ?
C3 C4 H4B . . 110.6 ?
H4A C4 H4B . . 108.7 ?
N1 C5 O1 . . 115.52(13) ?
N1 C5 B1 . . 125.41(13) ?
O1 C5 B1 . . 119.04(12) ?
C7 C6 H6A . . 109.5 ?
C7 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C7 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C8 C7 N2 . . 110.7(2) ?
C8 C7 C9 . . 111.5(2) ?
N2 C7 C9 . . 102.57(14) ?
C8 C7 C6 . . 112.2(3) ?
N2 C7 C6 . . 108.07(19) ?
C9 C7 C6 . . 111.3(2) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O2 C9 C7 . . 105.63(14) ?
O2 C9 H9A . . 110.6 ?
C7 C9 H9A . . 110.6 ?
O2 C9 H9B . . 110.6 ?
C7 C9 H9B . . 110.6 ?
H9A C9 H9B . . 108.7 ?
N2 C10 O2 . . 115.65(14) ?
N2 C10 B1 . . 125.30(13) ?
O2 C10 B1 . . 119.03(13) ?
C12 C11 H11A . . 109.5 ?
C12 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C12 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N3 C12 C11 . . 109.30(15) ?
N3 C12 C13 . . 110.70(16) ?
C11 C12 C13 . . 110.6(2) ?
N3 C12 C14 . . 102.17(13) ?
C11 C12 C14 . . 112.12(17) ?
C13 C12 C14 . . 111.60(17) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O3 C14 C12 . . 105.73(14) ?
O3 C14 H14A . . 110.6 ?
C12 C14 H14A . . 110.6 ?
O3 C14 H14B . . 110.6 ?
C12 C14 H14B . . 110.6 ?
H14A C14 H14B . . 108.7 ?
N3 C15 O3 . . 115.47(13) ?
N3 C15 B1 . . 122.69(13) ?
O3 C15 B1 . . 121.80(13) ?
C21 C16 C17 . . 115.96(14) ?
C21 C16 B1 . . 125.88(14) ?
C17 C16 B1 . . 118.09(14) ?
C18 C17 C16 . . 122.60(17) ?
C18 C17 H17 . . 118.7 ?
C16 C17 H17 . . 118.7 ?
C19 C18 C17 . . 119.90(17) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C20 C19 C18 . . 119.07(16) ?
C20 C19 H19 . . 120.5 ?
C18 C19 H19 . . 120.5 ?
C19 C20 C21 . . 120.69(17) ?
C19 C20 H20 . . 119.7 ?
C21 C20 H20 . . 119.7 ?
C16 C21 C20 . . 121.78(17) ?
C16 C21 H21 . . 119.1 ?
C20 C21 H21 . . 119.1 ?
Si2A C22A H22A . . 109.5 ?
Si2A C22A H22B . . 109.5 ?
H22A C22A H22B . . 109.5 ?
Si2A C22A H22C . . 109.5 ?
H22A C22A H22C . . 109.5 ?
H22B C22A H22C . . 109.5 ?
Si3A C24A H24A . . 109.5 ?
Si3A C24A H24B . . 109.5 ?
H24A C24A H24B . . 109.5 ?
Si3A C24A H24C . . 109.5 ?
H24A C24A H24C . . 109.5 ?
H24B C24A H24C . . 109.5 ?
Si3A C25A H25A . . 109.5 ?
Si3A C25A H25B . . 109.5 ?
H25A C25A H25B . . 109.5 ?
Si3A C25A H25C . . 109.5 ?
H25A C25A H25C . . 109.5 ?
H25B C25A H25C . . 109.5 ?
Si4A C26A H26A . . 109.5 ?
Si4A C26A H26B . . 109.5 ?
H26A C26A H26B . . 109.5 ?
Si4A C26A H26C . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
Si4A C27A H27A . . 109.5 ?
Si4A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
Si4A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
Si2B C22B H22D . . 109.5 ?
Si2B C22B H22E . . 109.5 ?
H22D C22B H22E . . 109.5 ?
Si2B C22B H22F . . 109.5 ?
H22D C22B H22F . . 109.5 ?
H22E C22B H22F . . 109.5 ?
Si3B C24B H24D . . 109.5 ?
Si3B C24B H24E . . 109.5 ?
H24D C24B H24E . . 109.5 ?
Si3B C24B H24F . . 109.5 ?
H24D C24B H24F . . 109.5 ?
H24E C24B H24F . . 109.5 ?
Si3B C25B H25D . . 109.5 ?
Si3B C25B H25E . . 109.5 ?
H25D C25B H25E . . 109.5 ?
Si3B C25B H25F . . 109.5 ?
H25D C25B H25F . . 109.5 ?
H25E C25B H25F . . 109.5 ?
Si4B C26B H26D . . 109.5 ?
Si4B C26B H26E . . 109.5 ?
H26D C26B H26E . . 109.5 ?
Si4B C26B H26F . . 109.5 ?
H26D C26B H26F . . 109.5 ?
H26E C26B H26F . . 109.5 ?
Si4B C27B H27D . . 109.5 ?
Si4B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
Si4B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
C5 N1 C3 . . 109.69(12) ?
C5 N1 Zn1 . . 114.39(10) ?
C3 N1 Zn1 . . 135.76(10) ?
C10 N2 C7 . . 109.11(13) ?
C10 N2 Zn1 . . 114.20(11) ?
C7 N2 Zn1 . . 135.80(11) ?
C15 N3 C12 . . 109.77(12) ?
C15 N3 Zn1 . . 116.34(10) ?
C12 N3 Zn1 . . 133.65(10) ?
C5 O1 C4 . . 106.78(12) ?
C10 O2 C9 . . 106.68(13) ?
C15 O3 C14 . . 106.85(12) ?
Si3A Si1 Si2B . . 124.02(4) ?
Si3A Si1 Si4A . . 105.45(4) ?
Si2B Si1 Si4A . . 72.17(4) ?
Si3A Si1 Si2A . . 105.29(4) ?
Si2B Si1 Si2A . . 33.75(4) ?
Si4A Si1 Si2A . . 104.21(3) ?
Si3A Si1 Si4B . . 73.77(4) ?
Si2B Si1 Si4B . . 104.90(4) ?
Si4A Si1 Si4B . . 36.63(3) ?
Si2A Si1 Si4B . . 130.53(4) ?
Si3A Si1 Si3B . . 31.04(4) ?
Si2B Si1 Si3B . . 104.27(4) ?
Si4A Si1 Si3B . . 125.71(4) ?
Si2A Si1 Si3B . . 77.17(4) ?
Si4B Si1 Si3B . . 101.92(4) ?
Si3A Si1 Zn1 . . 118.10(3) ?
Si2B Si1 Zn1 . . 113.27(3) ?
Si4A Si1 Zn1 . . 112.79(3) ?
Si2A Si1 Zn1 . . 109.88(3) ?
Si4B Si1 Zn1 . . 113.58(3) ?
Si3B Si1 Zn1 . . 117.45(3) ?
C22A Si2A C23A . . 99.2(2) ?
C22A Si2A Si1 . . 115.84(18) ?
C23A Si2A Si1 . . 103.41(12) ?
C22A Si2A H21S . . 109.0(15) ?
C23A Si2A H21S . . 129.0(14) ?
Si1 Si2A H21S . . 101.2(15) ?
C25A Si3A C24A . . 98.6(2) ?
C25A Si3A Si1 . . 118.13(16) ?
C24A Si3A Si1 . . 111.26(14) ?
C25A Si3A H31S . . 108.7(13) ?
C24A Si3A H31S . . 114.3(12) ?
Si1 Si3A H31S . . 106.1(13) ?
C26A Si4A C27A . . 103.3(2) ?
C26A Si4A Si1 . . 112.07(19) ?
C27A Si4A Si1 . . 114.74(16) ?
C26A Si4A H41S . . 111.5(15) ?
C27A Si4A H41S . . 105.4(14) ?
Si1 Si4A H41S . . 109.5(15) ?
C22B Si2B C23B . . 95.8(3) ?
C22B Si2B Si1 . . 110.5(2) ?
C23B Si2B Si1 . . 111.14(15) ?
C22B Si2B H22S . . 104.1(4) ?
C23B Si2B H22S . . 130.0(2) ?
Si1 Si2B H22S . . 104.0(2) ?
C25B Si3B C24B . . 106.3(3) ?
C25B Si3B Si1 . . 116.9(3) ?
C24B Si3B Si1 . . 104.50(17) ?
C25B Si3B H32S . . 98.5(16) ?
C24B Si3B H32S . . 123.4(16) ?
Si1 Si3B H32S . . 107.9(17) ?
H42S Si4B C27B . . 103.5(3) ?
H42S Si4B C26B . . 112.4(3) ?
C27B Si4B C26B . . 100.2(3) ?
H42S Si4B Si1 . . 113.95(18) ?
C27B Si4B Si1 . . 114.7(2) ?
C26B Si4B Si1 . . 111.2(2) ?
H42S Si4B H42S . . 0.0(3) ?
C27B Si4B H42S . . 103.5(3) ?
C26B Si4B H42S . . 112.4(3) ?
Si1 Si4B H42S . . 113.95(18) ?




####################################################################### 
# 
# 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_Ic
_audit_block_doi                 10.5517/ccz9b7t
_database_code_depnum_ccdc_archive 'CCDC 902696'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C2CC36953B 2013
_audit_update_record             
;
2012-09-23 deposited with the CCDC.
2016-12-02 downloaded from the CCDC.
;
#TrackingRef 'web_deposit_cif_file_3_AaronD.Sadow_1348401140.ToMZnSi(SiMe3)3.cif'

_audit_creation_method           'APEX2 v2010.11-3'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H56 B N3 O3 Si4 Zn'
_chemical_formula_iupac          ?
_chemical_formula_weight         695.32
_chemical_melting_point          ?

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.242(4)
_cell_length_b                   11.576(4)
_cell_length_c                   17.786(7)
_cell_angle_alpha                92.073(6)
_cell_angle_beta                 106.240(6)
_cell_angle_gamma                103.685(6)
_cell_volume                     1955.2(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1732
_cell_measurement_theta_min      2.3999
_cell_measurement_theta_max      20.7061
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744

_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;

A X-ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X-ray beam by
using a video camera.The crystal evaluation and data
collection were performed on APEX-2 CCD diffractometer
with the detector to crystal distance of 5cm.
The initial cell constants were obtained from three series of
OMEGA scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
OMEGA with the exposure time of 10 seconds per frame. The
obtained reflections were successfully indexed by an automated
indexing routine built to APEX2 program package. The final cell
constants were calculated from a set of strong reflections from
the actual data collection.

The data were collected using the full sphere routine by
collecting four sets of frames with 0.3 scans in ω with an
exposure time 10 sec per frame. This dataset was corrected for
Lorentz and polarization effects. The absorption correction was
based on a fit of a spherical harmonic function to the empirical
transmission surface as sampled by multiple equivalent
measurements using SADABS software.

;

_diffrn_ambient_temperature      173.(2)

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       'ω scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            15694
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_full        25.18
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.

;

_reflns_number_total             6954
_reflns_number_gt                4382
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0919
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_number_reflns         6954
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0271P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'


_computing_data_collection       'APEX2 Suite (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2009)'


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.48329(4) 0.26330(3) 0.28891(2) 0.02104(12) Uani d . 1 . .
B B1 0.6981(4) 0.2095(3) 0.4425(2) 0.0223(10) Uani d . 1 . .
C C1 0.5980(4) 0.0120(3) 0.1928(2) 0.0438(11) Uani d . 1 . .
H H1A 0.5692 0.0749 0.1618 0.066 Uiso calc R 1 . .
H H1B 0.5765 -0.0617 0.1578 0.066 Uiso calc R 1 . .
H H1C 0.6994 0.0375 0.2196 0.066 Uiso calc R 1 . .
C C2 0.5185(4) -0.0106(3) 0.2539(2) 0.0248(9) Uani d . 1 . .
C C3 0.3624(4) -0.0586(3) 0.2165(2) 0.0358(10) Uani d . 1 . .
H H3A 0.3157 -0.0722 0.2577 0.054 Uiso calc R 1 . .
H H3B 0.3438 -0.1343 0.184 0.054 Uiso calc R 1 . .
H H3C 0.3259 -0.0006 0.1834 0.054 Uiso calc R 1 . .
C C4 0.5795(4) -0.0897(3) 0.3146(2) 0.0344(10) Uani d . 1 . .
H H4A 0.5037 -0.1455 0.3294 0.041 Uiso calc R 1 . .
H H4B 0.633 -0.1367 0.2933 0.041 Uiso calc R 1 . .
C C5 0.6356(4) 0.0999(3) 0.3715(2) 0.0211(8) Uani d . 1 . .
C C6 0.7754(4) 0.4916(3) 0.2437(2) 0.0325(10) Uani d . 1 . .
H H6A 0.8132 0.4287 0.2263 0.049 Uiso calc R 1 . .
H H6B 0.8348 0.5701 0.2406 0.049 Uiso calc R 1 . .
H H6C 0.6794 0.4832 0.2096 0.049 Uiso calc R 1 . .
C C7 0.7733(3) 0.4805(3) 0.3278(2) 0.0228(8) Uani d . 1 . .
C C8 0.7069(4) 0.5711(3) 0.3567(2) 0.0377(10) Uani d . 1 . .
H H8A 0.6072 0.5539 0.3263 0.057 Uiso calc R 1 . .
H H8B 0.7554 0.6519 0.3496 0.057 Uiso calc R 1 . .
H H8C 0.7152 0.5658 0.4126 0.057 Uiso calc R 1 . .
C C9 0.9178(4) 0.4853(3) 0.3841(2) 0.0342(10) Uani d . 1 . .
H H9A 0.9808 0.4656 0.3552 0.041 Uiso calc R 1 . .
H H9B 0.962 0.5657 0.4138 0.041 Uiso calc R 1 . .
C C10 0.7585(4) 0.3248(3) 0.4007(2) 0.0207(8) Uani d . 1 . .
C C11 0.2738(4) 0.3598(3) 0.4145(2) 0.0397(11) Uani d . 1 . .
H H11A 0.3472 0.4315 0.4418 0.06 Uiso calc R 1 . .
H H11B 0.1925 0.3519 0.4344 0.06 Uiso calc R 1 . .
H H11C 0.245 0.3668 0.3578 0.06 Uiso calc R 1 . .
C C12 0.3307(4) 0.2503(3) 0.4290(2) 0.0246(9) Uani d . 1 . .
C C13 0.2221(4) 0.1369(3) 0.3858(2) 0.0458(11) Uani d . 1 . .
H H13A 0.1995 0.1416 0.3288 0.069 Uiso calc R 1 . .
H H13B 0.1366 0.1285 0.4019 0.069 Uiso calc R 1 . .
H H13C 0.2601 0.0676 0.3987 0.069 Uiso calc R 1 . .
C C14 0.3919(4) 0.2393(4) 0.5164(2) 0.0446(12) Uani d . 1 . .
H H14A 0.4112 0.3165 0.5485 0.053 Uiso calc R 1 . .
H H14B 0.3259 0.1777 0.5347 0.053 Uiso calc R 1 . .
C C15 0.5537(4) 0.2304(3) 0.4546(2) 0.0229(8) Uani d . 1 . .
C C16 0.8146(4) 0.1886(3) 0.5197(2) 0.0230(8) Uani d . 1 . .
C C17 0.9263(4) 0.1445(3) 0.5115(2) 0.0296(9) Uani d . 1 . .
H H17 0.931 0.1262 0.46 0.036 Uiso calc R 1 . .
C C18 1.0305(4) 0.1264(3) 0.5754(2) 0.0334(10) Uani d . 1 . .
H H18 1.104 0.0955 0.5672 0.04 Uiso calc R 1 . .
C C19 1.0276(4) 0.1530(3) 0.6509(2) 0.0377(10) Uani d . 1 . .
H H19 1.0975 0.1389 0.6949 0.045 Uiso calc R 1 . .
C C20 0.9228(4) 0.2000(3) 0.6617(2) 0.0349(10) Uani d . 1 . .
H H20 0.9213 0.2207 0.7136 0.042 Uiso calc R 1 . .
C C21 0.8181(4) 0.2177(3) 0.5972(2) 0.0300(9) Uani d . 1 . .
H H21 0.7466 0.2507 0.6063 0.036 Uiso calc R 1 . .
C C22 0.2941(4) 0.0971(3) 0.0191(2) 0.0449(11) Uani d . 1 . .
H H22A 0.1946 0.0694 0.0163 0.067 Uiso calc R 1 . .
H H22B 0.3488 0.0525 0.0556 0.067 Uiso calc R 1 . .
H H22C 0.3047 0.0838 -0.0334 0.067 Uiso calc R 1 . .
C C23 0.2730(5) 0.3392(4) -0.0284(2) 0.0490(12) Uani d . 1 . .
H H23A 0.295 0.3167 -0.0761 0.073 Uiso calc R 1 . .
H H23B 0.3078 0.426 -0.0145 0.073 Uiso calc R 1 . .
H H23C 0.1708 0.3156 -0.0378 0.073 Uiso calc R 1 . .
C C24 0.5528(4) 0.3025(4) 0.0649(2) 0.0437(11) Uani d . 1 . .
H H24A 0.5678 0.2701 0.0172 0.066 Uiso calc R 1 . .
H H24B 0.603 0.269 0.1106 0.066 Uiso calc R 1 . .
H H24C 0.5882 0.3898 0.0719 0.066 Uiso calc R 1 . .
C C25 0.2943(4) 0.5740(3) 0.2704(2) 0.0388(10) Uani d . 1 . .
H H25A 0.3764 0.5672 0.3126 0.058 Uiso calc R 1 . .
H H25B 0.2081 0.5315 0.2815 0.058 Uiso calc R 1 . .
H H25C 0.2955 0.6586 0.2672 0.058 Uiso calc R 1 . .
C C26 0.4525(4) 0.6069(3) 0.1501(2) 0.0396(11) Uani d . 1 . .
H H26A 0.4333 0.6849 0.1402 0.059 Uiso calc R 1 . .
H H26B 0.4659 0.5708 0.1031 0.059 Uiso calc R 1 . .
H H26C 0.5379 0.6175 0.1946 0.059 Uiso calc R 1 . .
C C27 0.1387(4) 0.5282(3) 0.0998(2) 0.0520(13) Uani d . 1 . .
H H27A 0.1423 0.6136 0.1009 0.078 Uiso calc R 1 . .
H H27B 0.0544 0.4851 0.1126 0.078 Uiso calc R 1 . .
H H27C 0.1353 0.4971 0.0471 0.078 Uiso calc R 1 . .
C C28 -0.0338(4) 0.2077(3) 0.0444(2) 0.0466(12) Uani d . 1 . .
H H28A -0.1325 0.1661 0.0364 0.07 Uiso calc R 1 . .
H H28B 0.0024 0.17 0.0071 0.07 Uiso calc R 1 . .
H H28C -0.0265 0.2918 0.0355 0.07 Uiso calc R 1 . .
C C29 0.0402(4) 0.0351(3) 0.1600(2) 0.0373(10) Uani d . 1 . .
H H29A 0.0907 0.0245 0.2139 0.056 Uiso calc R 1 . .
H H29B 0.0739 -0.0048 0.1225 0.056 Uiso calc R 1 . .
H H29C -0.0609 0.0001 0.15 0.056 Uiso calc R 1 . .
C C30 -0.0147(4) 0.2628(4) 0.2133(2) 0.0449(11) Uani d . 1 . .
H H30A 0.0105 0.3502 0.2154 0.067 Uiso calc R 1 . .
H H30B 0.0169 0.2395 0.2664 0.067 Uiso calc R 1 . .
H H30C -0.1171 0.232 0.192 0.067 Uiso calc R 1 . .
N N1 0.5491(3) 0.1037(2) 0.30437(16) 0.0227(7) Uani d . 1 . .
N N2 0.6915(3) 0.3597(2) 0.33739(16) 0.0211(7) Uani d . 1 . .
N N3 0.4580(3) 0.2620(2) 0.40205(16) 0.0230(7) Uani d . 1 . .
O O1 0.6719(2) -0.00589(19) 0.38194(13) 0.0275(6) Uani d . 1 . .
O O2 0.8893(2) 0.3951(2) 0.43721(13) 0.0297(6) Uani d . 1 . .
O O3 0.5205(2) 0.2050(2) 0.52239(14) 0.0300(6) Uani d . 1 . .
Si Si1 0.31257(11) 0.30394(8) 0.17448(6) 0.0248(3) Uani d . 1 . .
Si Si2 0.35984(12) 0.26128(9) 0.05495(6) 0.0325(3) Uani d . 1 . .
Si Si3 0.29988(12) 0.50644(9) 0.17421(6) 0.0303(3) Uani d . 1 . .
Si Si4 0.07241(11) 0.19880(9) 0.14801(6) 0.0320(3) Uani d . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N2 . 2.076(3) ?
Zn1 N3 . 2.100(3) ?
Zn1 N1 . 2.113(3) ?
Zn1 Si1 . 2.4266(12) ?
B1 C16 . 1.616(5) ?
B1 C15 . 1.623(5) ?
B1 C10 . 1.629(5) ?
B1 C5 . 1.631(5) ?
C1 C2 . 1.525(5) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 N1 . 1.489(4) ?
C2 C3 . 1.506(5) ?
C2 C4 . 1.535(5) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 O1 . 1.456(4) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 N1 . 1.282(4) ?
C5 O1 . 1.366(4) ?
C6 C7 . 1.511(5) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 N2 . 1.493(4) ?
C7 C8 . 1.524(5) ?
C7 C9 . 1.525(5) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 O2 . 1.466(4) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 N2 . 1.279(4) ?
C10 O2 . 1.355(4) ?
C11 C12 . 1.518(5) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 N3 . 1.489(4) ?
C12 C13 . 1.519(5) ?
C12 C14 . 1.528(5) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 O3 . 1.442(4) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 N3 . 1.285(4) ?
C15 O3 . 1.364(4) ?
C16 C21 . 1.396(5) ?
C16 C17 . 1.398(5) ?
C17 C18 . 1.386(5) ?
C17 H17 . 0.95 ?
C18 C19 . 1.376(5) ?
C18 H18 . 0.95 ?
C19 C20 . 1.368(5) ?
C19 H19 . 0.95 ?
C20 C21 . 1.393(5) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 Si2 . 1.881(4) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 Si2 . 1.882(4) ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 Si2 . 1.875(4) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 Si3 . 1.876(4) ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 Si3 . 1.879(4) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 Si3 . 1.881(4) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 Si4 . 1.881(4) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 Si4 . 1.876(4) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 Si4 . 1.877(4) ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
Si1 Si2 . 2.3687(17) ?
Si1 Si4 . 2.3764(17) ?
Si1 Si3 . 2.3784(16) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Zn1 N3 . . 89.69(11) ?
N2 Zn1 N1 . . 88.88(11) ?
N3 Zn1 N1 . . 89.07(11) ?
N2 Zn1 Si1 . . 126.98(8) ?
N3 Zn1 Si1 . . 123.69(8) ?
N1 Zn1 Si1 . . 126.76(8) ?
C16 B1 C15 . . 117.1(3) ?
C16 B1 C10 . . 112.5(3) ?
C15 B1 C10 . . 104.7(3) ?
C16 B1 C5 . . 115.8(3) ?
C15 B1 C5 . . 101.0(3) ?
C10 B1 C5 . . 104.2(3) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 110.4(3) ?
N1 C2 C1 . . 108.3(3) ?
C3 C2 C1 . . 112.2(3) ?
N1 C2 C4 . . 101.3(3) ?
C3 C2 C4 . . 112.2(3) ?
C1 C2 C4 . . 111.8(3) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
O1 C4 C2 . . 104.6(3) ?
O1 C4 H4A . . 110.8 ?
C2 C4 H4A . . 110.8 ?
O1 C4 H4B . . 110.8 ?
C2 C4 H4B . . 110.8 ?
H4A C4 H4B . . 108.9 ?
N1 C5 O1 . . 115.3(3) ?
N1 C5 B1 . . 124.3(3) ?
O1 C5 B1 . . 120.3(3) ?
C7 C6 H6A . . 109.5 ?
C7 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C7 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N2 C7 C6 . . 112.1(3) ?
N2 C7 C8 . . 106.7(3) ?
C6 C7 C8 . . 112.1(3) ?
N2 C7 C9 . . 100.9(3) ?
C6 C7 C9 . . 112.9(3) ?
C8 C7 C9 . . 111.5(3) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O2 C9 C7 . . 104.3(3) ?
O2 C9 H9A . . 110.9 ?
C7 C9 H9A . . 110.9 ?
O2 C9 H9B . . 110.9 ?
C7 C9 H9B . . 110.9 ?
H9A C9 H9B . . 108.9 ?
N2 C10 O2 . . 115.5(3) ?
N2 C10 B1 . . 126.0(3) ?
O2 C10 B1 . . 118.3(3) ?
C12 C11 H11A . . 109.5 ?
C12 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C12 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N3 C12 C11 . . 110.7(3) ?
N3 C12 C13 . . 108.2(3) ?
C11 C12 C13 . . 111.5(3) ?
N3 C12 C14 . . 100.6(3) ?
C11 C12 C14 . . 113.0(3) ?
C13 C12 C14 . . 112.2(3) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O3 C14 C12 . . 105.0(3) ?
O3 C14 H14A . . 110.7 ?
C12 C14 H14A . . 110.7 ?
O3 C14 H14B . . 110.7 ?
C12 C14 H14B . . 110.7 ?
H14A C14 H14B . . 108.8 ?
N3 C15 O3 . . 114.4(3) ?
N3 C15 B1 . . 125.0(3) ?
O3 C15 B1 . . 120.3(3) ?
C21 C16 C17 . . 115.2(3) ?
C21 C16 B1 . . 124.6(3) ?
C17 C16 B1 . . 120.1(3) ?
C18 C17 C16 . . 122.7(4) ?
C18 C17 H17 . . 118.6 ?
C16 C17 H17 . . 118.6 ?
C19 C18 C17 . . 120.2(4) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C20 C19 C18 . . 119.1(4) ?
C20 C19 H19 . . 120.5 ?
C18 C19 H19 . . 120.5 ?
C19 C20 C21 . . 120.5(4) ?
C19 C20 H20 . . 119.8 ?
C21 C20 H20 . . 119.8 ?
C20 C21 C16 . . 122.3(4) ?
C20 C21 H21 . . 118.9 ?
C16 C21 H21 . . 118.9 ?
Si2 C22 H22A . . 109.5 ?
Si2 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
Si2 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
Si2 C23 H23A . . 109.5 ?
Si2 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
Si2 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
Si2 C24 H24A . . 109.5 ?
Si2 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
Si2 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
Si3 C25 H25A . . 109.5 ?
Si3 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
Si3 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
Si3 C26 H26A . . 109.5 ?
Si3 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
Si3 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
Si3 C27 H27A . . 109.5 ?
Si3 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
Si3 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
Si4 C28 H28A . . 109.5 ?
Si4 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
Si4 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
Si4 C29 H29A . . 109.5 ?
Si4 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
Si4 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
Si4 C30 H30A . . 109.5 ?
Si4 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
Si4 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C5 N1 C2 . . 109.4(3) ?
C5 N1 Zn1 . . 116.0(2) ?
C2 N1 Zn1 . . 134.6(2) ?
C10 N2 C7 . . 108.9(3) ?
C10 N2 Zn1 . . 115.3(2) ?
C7 N2 Zn1 . . 133.6(2) ?
C15 N3 C12 . . 109.6(3) ?
C15 N3 Zn1 . . 115.4(2) ?
C12 N3 Zn1 . . 131.4(2) ?
C5 O1 C4 . . 106.1(2) ?
C10 O2 C9 . . 105.9(2) ?
C15 O3 C14 . . 106.5(3) ?
Si2 Si1 Si4 . . 102.70(6) ?
Si2 Si1 Si3 . . 104.29(5) ?
Si4 Si1 Si3 . . 102.10(6) ?
Si2 Si1 Zn1 . . 112.78(6) ?
Si4 Si1 Zn1 . . 118.43(5) ?
Si3 Si1 Zn1 . . 114.79(5) ?
C24 Si2 C22 . . 106.05(18) ?
C24 Si2 C23 . . 106.94(19) ?
C22 Si2 C23 . . 105.50(18) ?
C24 Si2 Si1 . . 112.69(13) ?
C22 Si2 Si1 . . 111.55(13) ?
C23 Si2 Si1 . . 113.55(15) ?
C25 Si3 C26 . . 106.48(17) ?
C25 Si3 C27 . . 104.32(19) ?
C26 Si3 C27 . . 105.09(18) ?
C25 Si3 Si1 . . 113.87(12) ?
C26 Si3 Si1 . . 112.60(13) ?
C27 Si3 Si1 . . 113.66(13) ?
C29 Si4 C30 . . 105.98(18) ?
C29 Si4 C28 . . 105.51(17) ?
C30 Si4 C28 . . 105.48(19) ?
C29 Si4 Si1 . . 115.23(13) ?
C30 Si4 Si1 . . 111.94(13) ?
C28 Si4 Si1 . . 111.98(14) ?




