# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_erk7454
_database_code_depnum_ccdc_archive 'CCDC 1033277'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H33 B2 F30 N5 Si2 Zn'
_chemical_formula_weight         1549.09

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   24.0692(3)
_cell_length_b                   16.8248(3)
_cell_length_c                   15.9161(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3340(10)
_cell_angle_gamma                90.00
_cell_volume                     6434.47(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    7168
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3088
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8098
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21499
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.17
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5538
_reflns_number_gt                4537
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One SiMe3 group is disordered over two positions. Several restraints (SADI,
 SAME, ISOR and SIMU) were used in order to improve refinement stability.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0650P)²+11.3509P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5538
_refine_ls_number_parameters     495
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1643
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.095
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.78241(3) 1.2500 0.0630(2) Uani 1 2 d S . .
N1 N -0.00019(12) 0.70496(17) 1.34184(17) 0.0608(7) Uani 1 1 d . . .
C1 C 0.00432(15) 0.6266(2) 1.3294(2) 0.0614(8) Uani 1 1 d . . .
C2 C 0.0000 0.5922(3) 1.2500 0.0625(12) Uani 1 2 d S . .
H2 H 0.0000 0.5369 1.2500 0.075 Uiso 1 2 calc SR . .
C3 C 0.01562(19) 0.5725(3) 1.4040(2) 0.0792(11) Uani 1 1 d . . .
H3A H 0.0508 0.5862 1.4319 0.119 Uiso 1 1 calc R . .
H3B H 0.0167 0.5184 1.3851 0.119 Uiso 1 1 calc R . .
H3C H -0.0134 0.5786 1.4425 0.119 Uiso 1 1 calc R . .
N2 N 0.0000 0.8930(3) 1.2500 0.0783(13) Uani 1 2 d SD . .
Si1 Si -0.06439(18) 0.9429(3) 1.2358(5) 0.0791(16) Uani 0.336(7) 1 d PDU A 1
C4 C -0.0847(7) 0.9822(10) 1.1299(9) 0.125(6) Uani 0.336(7) 1 d PDU A 1
H4A H -0.0570 1.0192 1.1132 0.187 Uiso 0.336(7) 1 calc PR A 1
H4B H -0.1199 1.0088 1.1312 0.187 Uiso 0.336(7) 1 calc PR A 1
H4C H -0.0876 0.9392 1.0903 0.187 Uiso 0.336(7) 1 calc PR A 1
C5 C -0.1182(11) 0.8716(16) 1.2641(16) 0.128(13) Uani 0.336(7) 1 d PDU A 1
H5A H -0.1185 0.8272 1.2261 0.192 Uiso 0.336(7) 1 calc PR A 1
H5B H -0.1539 0.8971 1.2603 0.192 Uiso 0.336(7) 1 calc PR A 1
H5C H -0.1102 0.8532 1.3206 0.192 Uiso 0.336(7) 1 calc PR A 1
C6 C -0.0652(7) 1.0281(8) 1.3094(10) 0.107(5) Uani 0.336(7) 1 d PDU A 1
H6A H -0.0358 1.0644 1.2976 0.160 Uiso 0.336(7) 1 calc PR A 1
H6B H -0.0597 1.0092 1.3662 0.160 Uiso 0.336(7) 1 calc PR A 1
H6C H -0.1003 1.0549 1.3026 0.160 Uiso 0.336(7) 1 calc PR A 1
Si1A Si -0.05841(9) 0.93598(12) 1.2879(2) 0.0741(8) Uani 0.664(7) 1 d PDU A 2
C4A C -0.0769(4) 1.0293(5) 1.2312(7) 0.122(3) Uani 0.664(7) 1 d PDU A 2
H4A1 H -0.0808 1.0190 1.1718 0.182 Uiso 0.664(7) 1 calc PR A 2
H4A2 H -0.0481 1.0680 1.2424 0.182 Uiso 0.664(7) 1 calc PR A 2
H4A3 H -0.1114 1.0493 1.2500 0.182 Uiso 0.664(7) 1 calc PR A 2
C5A C -0.1160(4) 0.8635(7) 1.2718(9) 0.095(4) Uani 0.664(7) 1 d PDU A 2
H5A1 H -0.1200 0.8490 1.2135 0.142 Uiso 0.664(7) 1 calc PR A 2
H5A2 H -0.1500 0.8870 1.2885 0.142 Uiso 0.664(7) 1 calc PR A 2
H5A3 H -0.1079 0.8169 1.3052 0.142 Uiso 0.664(7) 1 calc PR A 2
C6A C -0.0520(4) 0.9622(6) 1.4004(5) 0.116(3) Uani 0.664(7) 1 d PDU A 2
H6A1 H -0.0424 0.9157 1.4330 0.174 Uiso 0.664(7) 1 calc PR A 2
H6A2 H -0.0867 0.9832 1.4172 0.174 Uiso 0.664(7) 1 calc PR A 2
H6A3 H -0.0234 1.0016 1.4097 0.174 Uiso 0.664(7) 1 calc PR A 2
C7 C -0.09946(18) 0.6866(2) 1.4212(2) 0.0674(9) Uani 1 1 d . . .
N3 N -0.13558(14) 0.6531(2) 1.3885(2) 0.0692(8) Uani 1 1 d . . .
C11 C -0.00422(16) 0.7348(2) 1.4245(2) 0.0646(9) Uani 1 1 d . . .
C12 C -0.05456(17) 0.7281(2) 1.4637(2) 0.0665(9) Uani 1 1 d . . .
C13 C -0.0610(2) 0.7594(3) 1.5440(3) 0.0839(12) Uani 1 1 d . . .
H13 H -0.0945 0.7541 1.5698 0.101 Uiso 1 1 calc R . .
C14 C -0.0166(2) 0.7985(3) 1.5840(3) 0.0941(14) Uani 1 1 d . . .
H14 H -0.0200 0.8194 1.6376 0.113 Uiso 1 1 calc R . .
C15 C 0.0320(2) 0.8066(3) 1.5454(3) 0.0936(14) Uani 1 1 d . . .
H15 H 0.0614 0.8337 1.5731 0.112 Uiso 1 1 calc R . .
C16 C 0.03909(19) 0.7759(3) 1.4666(3) 0.0814(12) Uani 1 1 d . . .
H16 H 0.0727 0.7826 1.4416 0.098 Uiso 1 1 calc R . .
B1 B -0.18526(19) 0.6003(3) 1.3478(3) 0.0734(12) Uani 1 1 d . . .
C21 C -0.21591(18) 0.6560(3) 1.2755(3) 0.0825(12) Uani 1 1 d . . .
F22 F -0.30635(13) 0.6475(2) 1.3278(3) 0.1340(12) Uani 1 1 d . . .
C22 C -0.2719(2) 0.6742(3) 1.2698(4) 0.1025(16) Uani 1 1 d . . .
F23 F -0.35140(15) 0.7339(2) 1.2037(3) 0.1700(18) Uani 1 1 d . . .
C23 C -0.2964(3) 0.7194(4) 1.2053(5) 0.121(2) Uani 1 1 d . . .
F24 F -0.2890(2) 0.7938(2) 1.0822(3) 0.1746(19) Uani 1 1 d . . .
C24 C -0.2647(3) 0.7496(4) 1.1451(5) 0.124(2) Uani 1 1 d . . .
F25 F -0.17692(19) 0.7621(2) 1.0878(2) 0.1473(14) Uani 1 1 d . . .
C25 C -0.2088(3) 0.7338(3) 1.1471(4) 0.1101(17) Uani 1 1 d . . .
F26 F -0.13097(11) 0.67445(17) 1.21105(17) 0.0971(8) Uani 1 1 d . . .
C26 C -0.1856(2) 0.6884(3) 1.2119(3) 0.0892(13) Uani 1 1 d . . .
C31 C -0.22310(16) 0.5755(3) 1.4253(3) 0.0780(11) Uani 1 1 d . . .
F32 F -0.20254(12) 0.69039(17) 1.5069(2) 0.1072(9) Uani 1 1 d . . .
C32 C -0.22810(17) 0.6197(3) 1.4979(3) 0.0854(12) Uani 1 1 d . . .
F33 F -0.25737(17) 0.6385(3) 1.6355(3) 0.1615(17) Uani 1 1 d . . .
C33 C -0.2573(2) 0.5945(4) 1.5646(4) 0.1089(17) Uani 1 1 d . . .
F34 F -0.31045(16) 0.4964(3) 1.6285(3) 0.1651(16) Uani 1 1 d . . .
C34 C -0.2837(2) 0.5235(4) 1.5613(5) 0.1172(19) Uani 1 1 d . . .
F35 F -0.31068(17) 0.4103(2) 1.4858(3) 0.1743(18) Uani 1 1 d U . .
C35 C -0.2832(2) 0.4795(3) 1.4894(5) 0.121(2) Uani 1 1 d . . .
F36 F -0.25487(15) 0.4601(2) 1.3548(3) 0.1461(14) Uani 1 1 d . . .
C36 C -0.2528(2) 0.5050(3) 1.4246(4) 0.1038(16) Uani 1 1 d . . .
C41 C -0.15210(16) 0.5227(2) 1.3118(2) 0.0710(10) Uani 1 1 d . . .
F42 F -0.18671(15) 0.53101(18) 1.16938(18) 0.1231(11) Uani 1 1 d U . .
C42 C -0.15369(19) 0.4961(3) 1.2296(3) 0.0836(12) Uani 1 1 d . . .
F43 F -0.12576(15) 0.41085(19) 1.12210(17) 0.1220(11) Uani 1 1 d . . .
C43 C -0.1232(2) 0.4323(3) 1.2032(3) 0.0868(12) Uani 1 1 d . . .
F44 F -0.05923(12) 0.33011(17) 1.23422(19) 0.1090(9) Uani 1 1 d . . .
C44 C -0.08945(19) 0.3920(3) 1.2594(3) 0.0821(12) Uani 1 1 d . . .
F45 F -0.05273(14) 0.37625(18) 1.39710(18) 0.1171(10) Uani 1 1 d . . .
C45 C -0.08651(18) 0.4148(3) 1.3415(3) 0.0778(11) Uani 1 1 d . . .
F46 F -0.11195(11) 0.49906(16) 1.44769(14) 0.0914(7) Uani 1 1 d . . .
C46 C -0.11731(17) 0.4794(2) 1.3652(2) 0.0708(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.860(4) . ?
Zn1 N1 1.958(3) 2_557 ?
Zn1 N1 1.958(3) . ?
N1 C1 1.338(5) . ?
N1 C11 1.416(4) . ?
C1 C2 1.389(4) . ?
C1 C3 1.508(5) . ?
C2 C1 1.389(4) 2_557 ?
C2 H2 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
N2 Si1A 1.721(3) 2_557 ?
N2 Si1A 1.721(3) . ?
N2 Si1 1.766(5) 2_557 ?
N2 Si1 1.766(5) . ?
Si1 C5 1.840(13) . ?
Si1 C4 1.850(12) . ?
Si1 C6 1.853(11) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
Si1A C6A 1.842(8) . ?
Si1A C4A 1.852(7) . ?
Si1A C5A 1.853(7) . ?
C4A H4A1 0.9600 . ?
C4A H4A2 0.9600 . ?
C4A H4A3 0.9600 . ?
C5A H5A1 0.9600 . ?
C5A H5A2 0.9600 . ?
C5A H5A3 0.9600 . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C7 N3 1.137(5) . ?
C7 C12 1.424(6) . ?
N3 B1 1.597(6) . ?
C11 C16 1.390(5) . ?
C11 C12 1.400(5) . ?
C12 C13 1.399(5) . ?
C13 C14 1.378(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
B1 C21 1.627(7) . ?
B1 C31 1.629(7) . ?
B1 C41 1.649(6) . ?
C21 C22 1.379(7) . ?
C21 C26 1.392(7) . ?
F22 C22 1.354(7) . ?
C22 C23 1.382(8) . ?
F23 C23 1.346(7) . ?
C23 C24 1.357(10) . ?
F24 C24 1.353(6) . ?
C24 C25 1.370(9) . ?
F25 C25 1.337(7) . ?
C25 C26 1.376(7) . ?
F26 C26 1.337(6) . ?
C31 C32 1.385(6) . ?
C31 C36 1.386(6) . ?
F32 C32 1.344(5) . ?
C32 C33 1.374(7) . ?
F33 C33 1.350(6) . ?
C33 C34 1.352(8) . ?
F34 C34 1.359(7) . ?
C34 C35 1.364(8) . ?
F35 C35 1.337(6) . ?
C35 C36 1.369(8) . ?
F36 C36 1.341(6) . ?
C41 C46 1.368(5) . ?
C41 C42 1.382(6) . ?
F42 C42 1.345(5) . ?
C42 C43 1.379(6) . ?
F43 C43 1.338(5) . ?
C43 C44 1.354(6) . ?
F44 C44 1.344(5) . ?
C44 C45 1.361(6) . ?
F45 C45 1.334(5) . ?
C45 C46 1.380(6) . ?
F46 C46 1.353(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
N2 Zn1 N1 131.71(8) . 2_557 ?
N2 Zn1 N1 131.71(8) . . ?
N1 Zn1 N1 96.58(17) 2_557 . ?
C1 N1 C11 119.8(3) . . ?
C1 N1 Zn1 122.8(2) . . ?
C11 N1 Zn1 117.4(2) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 C3 119.4(3) . . ?
C2 C1 C3 117.7(3) . . ?
C1 C2 C1 130.7(5) . 2_557 ?
C1 C2 H2 114.7 . . ?
C1 C2 H2 114.7 2_557 . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1A N2 Si1A 130.3(3) 2_557 . ?
Si1A N2 Si1 27.90(17) 2_557 2_557 ?
Si1A N2 Si1 118.9(3) . 2_557 ?
Si1A N2 Si1 118.9(3) 2_557 . ?
Si1A N2 Si1 27.90(17) . . ?
Si1 N2 Si1 123.2(4) 2_557 . ?
Si1A N2 Zn1 114.87(15) 2_557 . ?
Si1A N2 Zn1 114.87(15) . . ?
Si1 N2 Zn1 118.40(19) 2_557 . ?
Si1 N2 Zn1 118.40(19) . . ?
N2 Si1 C5 106.5(12) . . ?
N2 Si1 C4 118.1(7) . . ?
C5 Si1 C4 107.7(9) . . ?
N2 Si1 C6 109.1(6) . . ?
C5 Si1 C6 108.5(8) . . ?
C4 Si1 C6 106.7(7) . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 Si1A C6A 114.7(3) . . ?
N2 Si1A C4A 111.3(3) . . ?
C6A Si1A C4A 105.9(5) . . ?
N2 Si1A C5A 107.1(4) . . ?
C6A Si1A C5A 108.2(5) . . ?
C4A Si1A C5A 109.5(6) . . ?
Si1A C4A H4A1 109.5 . . ?
Si1A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
Si1A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
Si1A C5A H5A1 109.5 . . ?
Si1A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
Si1A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
Si1A C6A H6A1 109.5 . . ?
Si1A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
Si1A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
N3 C7 C12 178.9(4) . . ?
C7 N3 B1 175.4(4) . . ?
C16 C11 C12 118.0(3) . . ?
C16 C11 N1 122.3(4) . . ?
C12 C11 N1 119.6(3) . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 C7 119.8(4) . . ?
C11 C12 C7 118.7(3) . . ?
C14 C13 C12 118.5(4) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 121.9(4) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
N3 B1 C21 105.3(3) . . ?
N3 B1 C31 105.8(3) . . ?
C21 B1 C31 115.6(4) . . ?
N3 B1 C41 102.4(3) . . ?
C21 B1 C41 114.8(4) . . ?
C31 B1 C41 111.3(4) . . ?
C22 C21 C26 114.6(5) . . ?
C22 C21 B1 125.1(5) . . ?
C26 C21 B1 120.3(4) . . ?
F22 C22 C21 121.1(5) . . ?
F22 C22 C23 115.9(5) . . ?
C21 C22 C23 123.0(6) . . ?
F23 C23 C24 120.8(7) . . ?
F23 C23 C22 119.4(8) . . ?
C24 C23 C22 119.8(6) . . ?
F24 C24 C23 119.4(7) . . ?
F24 C24 C25 120.4(8) . . ?
C23 C24 C25 120.2(6) . . ?
F25 C25 C24 121.2(6) . . ?
F25 C25 C26 120.2(6) . . ?
C24 C25 C26 118.6(7) . . ?
F26 C26 C25 116.4(5) . . ?
F26 C26 C21 119.8(4) . . ?
C25 C26 C21 123.8(5) . . ?
C32 C31 C36 113.3(4) . . ?
C32 C31 B1 125.1(4) . . ?
C36 C31 B1 121.6(4) . . ?
F32 C32 C33 116.2(4) . . ?
F32 C32 C31 120.2(4) . . ?
C33 C32 C31 123.6(4) . . ?
F33 C33 C34 119.5(5) . . ?
F33 C33 C32 120.2(5) . . ?
C34 C33 C32 120.2(5) . . ?
C33 C34 F34 120.6(6) . . ?
C33 C34 C35 119.0(5) . . ?
F34 C34 C35 120.3(6) . . ?
F35 C35 C34 118.7(6) . . ?
F35 C35 C36 121.6(6) . . ?
C34 C35 C36 119.6(5) . . ?
F36 C36 C35 116.9(5) . . ?
F36 C36 C31 118.8(5) . . ?
C35 C36 C31 124.1(5) . . ?
C46 C41 C42 113.4(4) . . ?
C46 C41 B1 119.8(3) . . ?
C42 C41 B1 126.7(4) . . ?
F42 C42 C43 115.2(4) . . ?
F42 C42 C41 121.0(4) . . ?
C43 C42 C41 123.7(4) . . ?
F43 C43 C44 119.6(4) . . ?
F43 C43 C42 120.5(4) . . ?
C44 C43 C42 119.8(4) . . ?
F44 C44 C43 120.4(4) . . ?
F44 C44 C45 120.4(4) . . ?
C43 C44 C45 119.2(4) . . ?
F45 C45 C44 119.7(4) . . ?
F45 C45 C46 121.2(4) . . ?
C44 C45 C46 119.1(4) . . ?
F46 C46 C41 119.5(3) . . ?
F46 C46 C45 115.7(3) . . ?
C41 C46 C45 124.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zn1 N1 C1 -174.5(2) . . . . ?
N1 Zn1 N1 C1 5.5(2) 2_557 . . . ?
N2 Zn1 N1 C11 4.2(3) . . . . ?
N1 Zn1 N1 C11 -175.8(3) 2_557 . . . ?
C11 N1 C1 C2 170.0(3) . . . . ?
Zn1 N1 C1 C2 -11.3(5) . . . . ?
C11 N1 C1 C3 -11.2(5) . . . . ?
Zn1 N1 C1 C3 167.5(3) . . . . ?
N1 C1 C2 C1 6.4(3) . . . 2_557 ?
C3 C1 C2 C1 -172.5(4) . . . 2_557 ?
N1 Zn1 N2 Si1A -63.81(18) 2_557 . . 2_557 ?
N1 Zn1 N2 Si1A 116.19(18) . . . 2_557 ?
N1 Zn1 N2 Si1A 116.19(18) 2_557 . . . ?
N1 Zn1 N2 Si1A -63.81(18) . . . . ?
N1 Zn1 N2 Si1 -94.9(3) 2_557 . . 2_557 ?
N1 Zn1 N2 Si1 85.1(3) . . . 2_557 ?
N1 Zn1 N2 Si1 85.1(3) 2_557 . . . ?
N1 Zn1 N2 Si1 -94.9(3) . . . . ?
Si1A N2 Si1 C5 168.8(8) 2_557 . . . ?
Si1A N2 Si1 C5 -68.9(9) . . . . ?
Si1 N2 Si1 C5 -158.8(9) 2_557 . . . ?
Zn1 N2 Si1 C5 21.2(9) . . . . ?
Si1A N2 Si1 C4 47.7(7) 2_557 . . . ?
Si1A N2 Si1 C4 170.0(8) . . . . ?
Si1 N2 Si1 C4 80.0(7) 2_557 . . . ?
Zn1 N2 Si1 C4 -100.0(7) . . . . ?
Si1A N2 Si1 C6 -74.3(6) 2_557 . . . ?
Si1A N2 Si1 C6 48.0(7) . . . . ?
Si1 N2 Si1 C6 -42.0(6) 2_557 . . . ?
Zn1 N2 Si1 C6 138.0(6) . . . . ?
Si1A N2 Si1A C6A -85.5(4) 2_557 . . . ?
Si1 N2 Si1A C6A -54.3(4) 2_557 . . . ?
Si1 N2 Si1A C6A -161.3(6) . . . . ?
Zn1 N2 Si1A C6A 94.5(4) . . . . ?
Si1A N2 Si1A C4A 34.7(4) 2_557 . . . ?
Si1 N2 Si1A C4A 65.9(4) 2_557 . . . ?
Si1 N2 Si1A C4A -41.1(5) . . . . ?
Zn1 N2 Si1A C4A -145.3(4) . . . . ?
Si1A N2 Si1A C5A 154.4(5) 2_557 . . . ?
Si1 N2 Si1A C5A -174.4(6) 2_557 . . . ?
Si1 N2 Si1A C5A 78.6(7) . . . . ?
Zn1 N2 Si1A C5A -25.6(5) . . . . ?
C12 C7 N3 B1 -45(27) . . . . ?
C1 N1 C11 C16 108.3(4) . . . . ?
Zn1 N1 C11 C16 -70.4(4) . . . . ?
C1 N1 C11 C12 -76.3(5) . . . . ?
Zn1 N1 C11 C12 105.0(3) . . . . ?
C16 C11 C12 C13 -1.9(6) . . . . ?
N1 C11 C12 C13 -177.5(4) . . . . ?
C16 C11 C12 C7 179.6(4) . . . . ?
N1 C11 C12 C7 4.0(5) . . . . ?
N3 C7 C12 C13 -29(24) . . . . ?
N3 C7 C12 C11 150(24) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C7 C12 C13 C14 179.2(4) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C13 C14 C15 C16 -0.8(8) . . . . ?
C14 C15 C16 C11 -0.4(8) . . . . ?
C12 C11 C16 C15 1.7(6) . . . . ?
N1 C11 C16 C15 177.2(4) . . . . ?
C7 N3 B1 C21 177(100) . . . . ?
C7 N3 B1 C31 54(5) . . . . ?
C7 N3 B1 C41 -63(5) . . . . ?
N3 B1 C21 C22 -125.4(5) . . . . ?
C31 B1 C21 C22 -9.0(6) . . . . ?
C41 B1 C21 C22 122.7(5) . . . . ?
N3 B1 C21 C26 55.9(5) . . . . ?
C31 B1 C21 C26 172.3(4) . . . . ?
C41 B1 C21 C26 -56.0(5) . . . . ?
C26 C21 C22 F22 -179.3(4) . . . . ?
B1 C21 C22 F22 1.9(7) . . . . ?
C26 C21 C22 C23 1.4(7) . . . . ?
B1 C21 C22 C23 -177.4(5) . . . . ?
F22 C22 C23 F23 0.0(8) . . . . ?
C21 C22 C23 F23 179.4(5) . . . . ?
F22 C22 C23 C24 179.0(6) . . . . ?
C21 C22 C23 C24 -1.6(9) . . . . ?
F23 C23 C24 F24 -1.0(10) . . . . ?
C22 C23 C24 F24 180.0(5) . . . . ?
F23 C23 C24 C25 -179.5(5) . . . . ?
C22 C23 C24 C25 1.6(10) . . . . ?
F24 C24 C25 F25 0.7(9) . . . . ?
C23 C24 C25 F25 179.1(6) . . . . ?
F24 C24 C25 C26 -179.8(5) . . . . ?
C23 C24 C25 C26 -1.3(9) . . . . ?
F25 C25 C26 F26 -0.6(8) . . . . ?
C24 C25 C26 F26 179.9(5) . . . . ?
F25 C25 C26 C21 -179.2(5) . . . . ?
C24 C25 C26 C21 1.2(8) . . . . ?
C22 C21 C26 F26 -179.8(4) . . . . ?
B1 C21 C26 F26 -0.9(6) . . . . ?
C22 C21 C26 C25 -1.2(7) . . . . ?
B1 C21 C26 C25 177.7(4) . . . . ?
N3 B1 C31 C32 28.1(6) . . . . ?
C21 B1 C31 C32 -88.0(5) . . . . ?
C41 B1 C31 C32 138.6(4) . . . . ?
N3 B1 C31 C36 -150.2(4) . . . . ?
C21 B1 C31 C36 93.7(5) . . . . ?
C41 B1 C31 C36 -39.7(6) . . . . ?
C36 C31 C32 F32 -178.6(4) . . . . ?
B1 C31 C32 F32 3.0(7) . . . . ?
C36 C31 C32 C33 3.1(7) . . . . ?
B1 C31 C32 C33 -175.3(5) . . . . ?
F32 C32 C33 F33 -2.6(8) . . . . ?
C31 C32 C33 F33 175.8(5) . . . . ?
F32 C32 C33 C34 -179.2(5) . . . . ?
C31 C32 C33 C34 -0.9(9) . . . . ?
F33 C33 C34 F34 0.2(9) . . . . ?
C32 C33 C34 F34 176.9(5) . . . . ?
F33 C33 C34 C35 -179.8(6) . . . . ?
C32 C33 C34 C35 -3.2(9) . . . . ?
C33 C34 C35 F35 -178.3(6) . . . . ?
F34 C34 C35 F35 1.7(10) . . . . ?
C33 C34 C35 C36 4.7(10) . . . . ?
F34 C34 C35 C36 -175.4(6) . . . . ?
F35 C35 C36 F36 4.4(9) . . . . ?
C34 C35 C36 F36 -178.6(6) . . . . ?
F35 C35 C36 C31 -179.2(5) . . . . ?
C34 C35 C36 C31 -2.3(10) . . . . ?
C32 C31 C36 F36 174.7(4) . . . . ?
B1 C31 C36 F36 -6.8(7) . . . . ?
C32 C31 C36 C35 -1.6(8) . . . . ?
B1 C31 C36 C35 176.9(5) . . . . ?
N3 B1 C41 C46 55.5(5) . . . . ?
C21 B1 C41 C46 169.1(4) . . . . ?
C31 B1 C41 C46 -57.2(5) . . . . ?
N3 B1 C41 C42 -122.1(4) . . . . ?
C21 B1 C41 C42 -8.5(6) . . . . ?
C31 B1 C41 C42 125.2(5) . . . . ?
C46 C41 C42 F42 178.6(4) . . . . ?
B1 C41 C42 F42 -3.7(7) . . . . ?
C46 C41 C42 C43 -0.3(7) . . . . ?
B1 C41 C42 C43 177.4(4) . . . . ?
F42 C42 C43 F43 2.6(7) . . . . ?
C41 C42 C43 F43 -178.5(4) . . . . ?
F42 C42 C43 C44 -178.7(4) . . . . ?
C41 C42 C43 C44 0.3(8) . . . . ?
F43 C43 C44 F44 -0.8(7) . . . . ?
C42 C43 C44 F44 -179.6(4) . . . . ?
F43 C43 C44 C45 179.2(4) . . . . ?
C42 C43 C44 C45 0.4(7) . . . . ?
F44 C44 C45 F45 1.1(7) . . . . ?
C43 C44 C45 F45 -178.9(4) . . . . ?
F44 C44 C45 C46 178.9(4) . . . . ?
C43 C44 C45 C46 -1.1(7) . . . . ?
C42 C41 C46 F46 -179.8(4) . . . . ?
B1 C41 C46 F46 2.3(6) . . . . ?
C42 C41 C46 C45 -0.4(6) . . . . ?
B1 C41 C46 C45 -178.3(4) . . . . ?
F45 C45 C46 F46 -1.7(6) . . . . ?
C44 C45 C46 F46 -179.5(4) . . . . ?
F45 C45 C46 C41 178.9(4) . . . . ?
C44 C45 C46 C41 1.1(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.045
####################################################################### 
# 
# 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_erk7466
_database_code_depnum_ccdc_archive 'CCDC 1033278'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H66 N10 Si4 Zn2'
_chemical_formula_weight         1050.23

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3795(3)
_cell_length_b                   11.2101(4)
_cell_length_c                   15.3836(6)
_cell_angle_alpha                75.0930(10)
_cell_angle_beta                 80.392(2)
_cell_angle_gamma                71.743(2)
_cell_volume                     1635.37(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3118
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8299
_exptl_absorpt_correction_T_max  0.8841
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12752
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.15
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6468
_reflns_number_gt                5746
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

A badly disordered toluene molecule was found in the 
 asymmetrical unit and could not be satisfactorily refined. The program 
 SQUEEZE (A. L. Spek J. Appl. Cryst., 2003, 36, 7-13) was therefore used to
 remove mathematically the effect of the solvent.
 The quoted formula and derived parameters are not included the squeezed
 solvent molecule. 
;

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 -0.015 0.000 0.000 345 22 ' '

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0718P)²+1.1058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6468
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1389
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.94153(3) 0.66318(3) 0.647435(19) 0.04393(12) Uani 1 1 d . . .
Si1 Si 1.19686(9) 0.48851(9) 0.74184(6) 0.0614(2) Uani 1 1 d . . .
Si2 Si 1.04030(8) 0.74291(8) 0.79417(5) 0.0500(2) Uani 1 1 d . . .
N1 N 0.9506(2) 0.7614(2) 0.52030(14) 0.0427(5) Uani 1 1 d . . .
N2 N 0.7383(2) 0.7086(2) 0.66931(15) 0.0457(5) Uani 1 1 d . . .
N3 N 1.0716(2) 0.6315(2) 0.73036(15) 0.0488(5) Uani 1 1 d . . .
N27 N 1.0577(3) 0.5212(2) 0.38737(17) 0.0546(6) Uani 1 1 d . . .
N37 N 0.4850(3) 1.0069(3) 0.7028(3) 0.0818(9) Uani 1 1 d . . .
C1 C 0.8420(3) 0.8047(3) 0.47287(17) 0.0443(6) Uani 1 1 d . . .
C2 C 0.7129(3) 0.7917(3) 0.5106(2) 0.0527(7) Uani 1 1 d . . .
H2 H 0.6479 0.8173 0.4685 0.063 Uiso 1 1 calc R . .
C3 C 0.6643(3) 0.7480(3) 0.5987(2) 0.0508(6) Uani 1 1 d . . .
C4 C 0.8540(3) 0.8705(3) 0.37479(19) 0.0547(7) Uani 1 1 d . . .
H4A H 0.9131 0.9256 0.3657 0.082 Uiso 1 1 calc R . .
H4B H 0.7645 0.9220 0.3569 0.082 Uiso 1 1 calc R . .
H4C H 0.8924 0.8062 0.3385 0.082 Uiso 1 1 calc R . .
C5 C 0.5189(3) 0.7413(5) 0.6112(2) 0.0731(10) Uani 1 1 d . . .
H5A H 0.5018 0.6884 0.6701 0.110 Uiso 1 1 calc R . .
H5B H 0.5046 0.7039 0.5646 0.110 Uiso 1 1 calc R . .
H5C H 0.4570 0.8274 0.6068 0.110 Uiso 1 1 calc R . .
C11 C 1.2810(4) 0.4585(5) 0.6289(3) 0.0880(13) Uani 1 1 d . . .
H11A H 1.2136 0.4565 0.5930 0.132 Uiso 1 1 calc R . .
H11B H 1.3511 0.3767 0.6371 0.132 Uiso 1 1 calc R . .
H11C H 1.3217 0.5270 0.5982 0.132 Uiso 1 1 calc R . .
C12 C 1.3366(5) 0.4795(5) 0.8092(4) 0.0984(15) Uani 1 1 d . . .
H12A H 1.3848 0.5419 0.7770 0.148 Uiso 1 1 calc R . .
H12B H 1.3998 0.3937 0.8176 0.148 Uiso 1 1 calc R . .
H12C H 1.2974 0.4984 0.8676 0.148 Uiso 1 1 calc R . .
C13 C 1.1284(5) 0.3498(4) 0.8024(3) 0.0884(13) Uani 1 1 d . . .
H13A H 1.0944 0.3586 0.8638 0.133 Uiso 1 1 calc R . .
H13B H 1.2006 0.2698 0.8036 0.133 Uiso 1 1 calc R . .
H13C H 1.0548 0.3493 0.7711 0.133 Uiso 1 1 calc R . .
C14 C 1.1911(4) 0.8021(4) 0.7923(3) 0.0776(10) Uani 1 1 d . . .
H14A H 1.2561 0.7376 0.8311 0.116 Uiso 1 1 calc R . .
H14B H 1.1613 0.8813 0.8139 0.116 Uiso 1 1 calc R . .
H14C H 1.2338 0.8179 0.7310 0.116 Uiso 1 1 calc R . .
C15 C 0.9850(5) 0.6798(5) 0.9152(2) 0.0840(12) Uani 1 1 d . . .
H15A H 0.9010 0.6574 0.9186 0.126 Uiso 1 1 calc R . .
H15B H 0.9701 0.7454 0.9494 0.126 Uiso 1 1 calc R . .
H15C H 1.0552 0.6039 0.9404 0.126 Uiso 1 1 calc R . .
C16 C 0.9022(3) 0.8891(3) 0.7484(3) 0.0650(8) Uani 1 1 d . . .
H16A H 0.9204 0.9139 0.6834 0.098 Uiso 1 1 calc R . .
H16B H 0.8994 0.9592 0.7755 0.098 Uiso 1 1 calc R . .
H16C H 0.8152 0.8699 0.7628 0.098 Uiso 1 1 calc R . .
C21 C 1.0802(3) 0.7707(3) 0.47668(17) 0.0431(6) Uani 1 1 d . . .
C22 C 1.1540(3) 0.6884(3) 0.41944(19) 0.0475(6) Uani 1 1 d . . .
C23 C 1.2831(3) 0.6962(3) 0.3780(2) 0.0604(8) Uani 1 1 d . . .
H23 H 1.3323 0.6404 0.3399 0.073 Uiso 1 1 calc R . .
C24 C 1.3375(3) 0.7849(3) 0.3929(3) 0.0649(8) Uani 1 1 d . . .
H24 H 1.4230 0.7918 0.3641 0.078 Uiso 1 1 calc R . .
C25 C 1.2660(3) 0.8637(3) 0.4503(2) 0.0600(8) Uani 1 1 d . . .
H25 H 1.3033 0.9249 0.4603 0.072 Uiso 1 1 calc R . .
C26 C 1.1408(3) 0.8554(3) 0.4936(2) 0.0494(6) Uani 1 1 d . . .
H26 H 1.0961 0.9074 0.5350 0.059 Uiso 1 1 calc R . .
C27 C 1.0985(3) 0.5959(3) 0.40276(18) 0.0475(6) Uani 1 1 d . . .
C31 C 0.6787(3) 0.6830(3) 0.75870(19) 0.0493(6) Uani 1 1 d . . .
C32 C 0.5782(3) 0.7761(3) 0.7961(2) 0.0536(7) Uani 1 1 d . . .
C33 C 0.5268(3) 0.7482(4) 0.8873(2) 0.0664(9) Uani 1 1 d . . .
H33 H 0.4583 0.8113 0.9120 0.080 Uiso 1 1 calc R . .
C34 C 0.5774(4) 0.6282(4) 0.9399(2) 0.0724(10) Uani 1 1 d . . .
H34 H 0.5433 0.6090 1.0008 0.087 Uiso 1 1 calc R . .
C35 C 0.6767(4) 0.5368(4) 0.9044(2) 0.0726(10) Uani 1 1 d . . .
H35 H 0.7113 0.4551 0.9412 0.087 Uiso 1 1 calc R . .
C36 C 0.7274(3) 0.5629(3) 0.8148(2) 0.0628(8) Uani 1 1 d . . .
H36 H 0.7958 0.4984 0.7913 0.075 Uiso 1 1 calc R . .
C37 C 0.5272(3) 0.9044(4) 0.7437(2) 0.0617(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 1.902(2) . ?
Zn1 N1 1.985(2) . ?
Zn1 N2 2.000(2) . ?
Zn1 N27 2.262(3) 2_766 ?
Si1 N3 1.708(3) . ?
Si1 C11 1.871(4) . ?
Si1 C13 1.875(5) . ?
Si1 C12 1.883(4) . ?
Si2 N3 1.702(3) . ?
Si2 C16 1.873(4) . ?
Si2 C14 1.875(4) . ?
Si2 C15 1.876(4) . ?
N1 C1 1.337(3) . ?
N1 C21 1.422(3) . ?
N2 C3 1.335(4) . ?
N2 C31 1.407(4) . ?
N27 C27 1.138(4) . ?
N27 Zn1 2.262(3) 2_766 ?
N37 C37 1.146(5) . ?
C1 C2 1.405(4) . ?
C1 C4 1.503(4) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9400 . ?
C3 C5 1.512(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C21 C26 1.386(4) . ?
C21 C22 1.401(4) . ?
C22 C23 1.403(4) . ?
C22 C27 1.426(4) . ?
C23 C24 1.369(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.373(5) . ?
C24 H24 0.9400 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C31 C32 1.390(4) . ?
C31 C36 1.391(4) . ?
C32 C33 1.408(4) . ?
C32 C37 1.438(5) . ?
C33 C34 1.371(5) . ?
C33 H33 0.9400 . ?
C34 C35 1.359(6) . ?
C34 H34 0.9400 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N1 125.36(10) . . ?
N3 Zn1 N2 128.84(10) . . ?
N1 Zn1 N2 96.87(9) . . ?
N3 Zn1 N27 111.29(10) . 2_766 ?
N1 Zn1 N27 95.21(9) . 2_766 ?
N2 Zn1 N27 89.26(10) . 2_766 ?
N3 Si1 C11 110.92(16) . . ?
N3 Si1 C13 111.68(18) . . ?
C11 Si1 C13 108.4(2) . . ?
N3 Si1 C12 113.79(18) . . ?
C11 Si1 C12 106.4(2) . . ?
C13 Si1 C12 105.3(2) . . ?
N3 Si2 C16 109.88(14) . . ?
N3 Si2 C14 113.11(17) . . ?
C16 Si2 C14 105.54(17) . . ?
N3 Si2 C15 112.12(17) . . ?
C16 Si2 C15 108.1(2) . . ?
C14 Si2 C15 107.8(2) . . ?
C1 N1 C21 120.0(2) . . ?
C1 N1 Zn1 121.51(18) . . ?
C21 N1 Zn1 118.06(16) . . ?
C3 N2 C31 121.8(2) . . ?
C3 N2 Zn1 119.14(18) . . ?
C31 N2 Zn1 118.63(17) . . ?
Si2 N3 Si1 126.35(14) . . ?
Si2 N3 Zn1 115.77(13) . . ?
Si1 N3 Zn1 117.53(14) . . ?
C27 N27 Zn1 159.1(2) . 2_766 ?
N1 C1 C2 122.8(2) . . ?
N1 C1 C4 120.5(2) . . ?
C2 C1 C4 116.7(2) . . ?
C3 C2 C1 131.4(2) . . ?
C3 C2 H2 114.3 . . ?
C1 C2 H2 114.3 . . ?
N2 C3 C2 124.4(2) . . ?
N2 C3 C5 120.3(3) . . ?
C2 C3 C5 115.2(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C26 C21 C22 118.1(3) . . ?
C26 C21 N1 121.2(2) . . ?
C22 C21 N1 120.6(2) . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 C27 120.3(3) . . ?
C23 C22 C27 119.3(3) . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.3(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 121.5(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
N27 C27 C22 177.8(3) . . ?
C32 C31 C36 117.7(3) . . ?
C32 C31 N2 122.7(3) . . ?
C36 C31 N2 119.4(3) . . ?
C31 C32 C33 120.7(3) . . ?
C31 C32 C37 121.1(3) . . ?
C33 C32 C37 118.2(3) . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
N37 C37 C32 179.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Zn1 N1 C1 -164.4(2) . . . . ?
N2 Zn1 N1 C1 -15.1(2) . . . . ?
N27 Zn1 N1 C1 74.8(2) 2_766 . . . ?
N3 Zn1 N1 C21 23.5(2) . . . . ?
N2 Zn1 N1 C21 172.85(19) . . . . ?
N27 Zn1 N1 C21 -97.3(2) 2_766 . . . ?
N3 Zn1 N2 C3 168.8(2) . . . . ?
N1 Zn1 N2 C3 21.1(2) . . . . ?
N27 Zn1 N2 C3 -74.1(2) 2_766 . . . ?
N3 Zn1 N2 C31 -18.8(3) . . . . ?
N1 Zn1 N2 C31 -166.5(2) . . . . ?
N27 Zn1 N2 C31 98.3(2) 2_766 . . . ?
C16 Si2 N3 Si1 175.05(18) . . . . ?
C14 Si2 N3 Si1 57.4(2) . . . . ?
C15 Si2 N3 Si1 -64.8(3) . . . . ?
C16 Si2 N3 Zn1 -12.0(2) . . . . ?
C14 Si2 N3 Zn1 -129.67(17) . . . . ?
C15 Si2 N3 Zn1 108.2(2) . . . . ?
C11 Si1 N3 Si2 -137.4(2) . . . . ?
C13 Si1 N3 Si2 101.5(2) . . . . ?
C12 Si1 N3 Si2 -17.5(3) . . . . ?
C11 Si1 N3 Zn1 49.8(2) . . . . ?
C13 Si1 N3 Zn1 -71.3(2) . . . . ?
C12 Si1 N3 Zn1 169.7(2) . . . . ?
N1 Zn1 N3 Si2 90.69(16) . . . . ?
N2 Zn1 N3 Si2 -48.8(2) . . . . ?
N27 Zn1 N3 Si2 -155.98(13) 2_766 . . . ?
N1 Zn1 N3 Si1 -95.73(16) . . . . ?
N2 Zn1 N3 Si1 124.82(15) . . . . ?
N27 Zn1 N3 Si1 17.60(18) 2_766 . . . ?
C21 N1 C1 C2 176.2(3) . . . . ?
Zn1 N1 C1 C2 4.3(4) . . . . ?
C21 N1 C1 C4 -3.7(4) . . . . ?
Zn1 N1 C1 C4 -175.6(2) . . . . ?
N1 C1 C2 C3 6.9(5) . . . . ?
C4 C1 C2 C3 -173.2(3) . . . . ?
C31 N2 C3 C2 170.6(3) . . . . ?
Zn1 N2 C3 C2 -17.3(4) . . . . ?
C31 N2 C3 C5 -12.2(5) . . . . ?
Zn1 N2 C3 C5 159.9(3) . . . . ?
C1 C2 C3 N2 0.9(6) . . . . ?
C1 C2 C3 C5 -176.5(3) . . . . ?
C1 N1 C21 C26 110.0(3) . . . . ?
Zn1 N1 C21 C26 -77.8(3) . . . . ?
C1 N1 C21 C22 -74.0(3) . . . . ?
Zn1 N1 C21 C22 98.2(3) . . . . ?
C26 C21 C22 C23 -2.6(4) . . . . ?
N1 C21 C22 C23 -178.7(3) . . . . ?
C26 C21 C22 C27 177.4(3) . . . . ?
N1 C21 C22 C27 1.3(4) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C27 C22 C23 C24 179.7(3) . . . . ?
C22 C23 C24 C25 1.5(5) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C21 -3.2(5) . . . . ?
C22 C21 C26 C25 4.3(4) . . . . ?
N1 C21 C26 C25 -179.6(3) . . . . ?
Zn1 N27 C27 C22 39(9) 2_766 . . . ?
C21 C22 C27 N27 172(8) . . . . ?
C23 C22 C27 N27 -8(9) . . . . ?
C3 N2 C31 C32 -60.2(4) . . . . ?
Zn1 N2 C31 C32 127.6(2) . . . . ?
C3 N2 C31 C36 124.2(3) . . . . ?
Zn1 N2 C31 C36 -47.9(3) . . . . ?
C36 C31 C32 C33 -0.8(4) . . . . ?
N2 C31 C32 C33 -176.5(3) . . . . ?
C36 C31 C32 C37 177.1(3) . . . . ?
N2 C31 C32 C37 1.4(4) . . . . ?
C31 C32 C33 C34 0.6(5) . . . . ?
C37 C32 C33 C34 -177.4(3) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 -0.5(6) . . . . ?
C34 C35 C36 C31 0.2(6) . . . . ?
C32 C31 C36 C35 0.4(5) . . . . ?
N2 C31 C36 C35 176.2(3) . . . . ?
C31 C32 C37 N37 161(26) . . . . ?
C33 C32 C37 N37 -21(26) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_erk7483
_database_code_depnum_ccdc_archive 'CCDC 1033279'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H46 N4 Si2 Zn'
_chemical_formula_weight         584.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.60360(10)
_cell_length_b                   17.0996(2)
_cell_length_c                   19.1825(3)
_cell_angle_alpha                71.0470(10)
_cell_angle_beta                 81.8650(10)
_cell_angle_gamma                89.9540(10)
_cell_volume                     3252.66(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7627
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8900
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29656
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.74
_diffrn_reflns_theta_max         26.37
_reflns_number_total             13071
_reflns_number_gt                10759
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0207P)²+6.2033P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13071
_refine_ls_number_parameters     691
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.013
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1A Zn 0.54370(3) 0.79807(2) 0.26629(2) 0.03114(10) Uani 1 1 d . . .
Si1A Si 0.38285(9) 0.75506(6) 0.16410(6) 0.0410(2) Uani 1 1 d . . .
Si2A Si 0.36424(10) 0.92592(6) 0.18199(6) 0.0406(2) Uani 1 1 d . . .
N1A N 0.5179(2) 0.70715(16) 0.36237(14) 0.0318(6) Uani 1 1 d . . .
N2A N 0.7211(2) 0.82912(16) 0.26684(14) 0.0316(6) Uani 1 1 d . . .
N3A N 0.4265(3) 0.83021(17) 0.19819(15) 0.0371(6) Uani 1 1 d . . .
C1A C 0.6143(3) 0.68020(19) 0.40027(17) 0.0319(7) Uani 1 1 d . . .
C2A C 0.7392(3) 0.7115(2) 0.37564(18) 0.0351(7) Uani 1 1 d . . .
H2A H 0.7997 0.6813 0.4036 0.042 Uiso 1 1 calc R . .
C3A C 0.7895(3) 0.7813(2) 0.31547(18) 0.0327(7) Uani 1 1 d . . .
C4A C 0.5886(3) 0.6122(2) 0.47485(19) 0.0438(8) Uani 1 1 d . . .
H411 H 0.5314 0.6313 0.5095 0.066 Uiso 1 1 calc R . .
H412 H 0.6683 0.5977 0.4942 0.066 Uiso 1 1 calc R . .
H413 H 0.5496 0.5640 0.4688 0.066 Uiso 1 1 calc R . .
C5A C 0.9306(3) 0.8005(3) 0.3094(2) 0.0497(9) Uani 1 1 d . . .
H511 H 0.9588 0.8456 0.2637 0.074 Uiso 1 1 calc R . .
H512 H 0.9774 0.7518 0.3090 0.074 Uiso 1 1 calc R . .
H513 H 0.9463 0.8163 0.3517 0.074 Uiso 1 1 calc R . .
C11A C 0.5032(4) 0.6729(2) 0.1797(3) 0.0555(10) Uani 1 1 d . . .
H11A H 0.5839 0.6956 0.1489 0.083 Uiso 1 1 calc R . .
H11B H 0.4732 0.6268 0.1665 0.083 Uiso 1 1 calc R . .
H11C H 0.5146 0.6540 0.2318 0.083 Uiso 1 1 calc R . .
C12A C 0.2232(4) 0.7041(3) 0.2121(3) 0.0612(11) Uani 1 1 d . . .
H12A H 0.2227 0.6848 0.2656 0.092 Uiso 1 1 calc R . .
H12B H 0.2067 0.6575 0.1958 0.092 Uiso 1 1 calc R . .
H12C H 0.1575 0.7437 0.1997 0.092 Uiso 1 1 calc R . .
C13A C 0.3761(5) 0.7929(3) 0.0615(2) 0.0698(13) Uani 1 1 d . . .
H13A H 0.3032 0.8269 0.0517 0.105 Uiso 1 1 calc R . .
H13B H 0.3679 0.7459 0.0443 0.105 Uiso 1 1 calc R . .
H13C H 0.4537 0.8254 0.0353 0.105 Uiso 1 1 calc R . .
C14A C 0.3100(7) 0.9442(4) 0.2724(3) 0.096(2) Uani 1 1 d . . .
H14A H 0.2413 0.9043 0.3010 0.143 Uiso 1 1 calc R . .
H14B H 0.2799 0.9998 0.2625 0.143 Uiso 1 1 calc R . .
H14C H 0.3807 0.9379 0.3005 0.143 Uiso 1 1 calc R . .
C15A C 0.2194(4) 0.9372(3) 0.1349(3) 0.0688(13) Uani 1 1 d . . .
H15A H 0.2434 0.9374 0.0842 0.103 Uiso 1 1 calc R . .
H15B H 0.1808 0.9889 0.1343 0.103 Uiso 1 1 calc R . .
H15C H 0.1587 0.8913 0.1619 0.103 Uiso 1 1 calc R . .
C16A C 0.4814(5) 1.0101(3) 0.1243(3) 0.0773(15) Uani 1 1 d . . .
H16A H 0.5546 1.0090 0.1497 0.116 Uiso 1 1 calc R . .
H16B H 0.4424 1.0630 0.1164 0.116 Uiso 1 1 calc R . .
H16C H 0.5088 1.0024 0.0766 0.116 Uiso 1 1 calc R . .
C21A C 0.3927(3) 0.6721(2) 0.39402(17) 0.0328(7) Uani 1 1 d . . .
C22A C 0.3094(3) 0.7139(2) 0.43173(18) 0.0358(7) Uani 1 1 d . . .
C23A C 0.1840(3) 0.6829(2) 0.4611(2) 0.0449(8) Uani 1 1 d . . .
H23A H 0.1288 0.7112 0.4864 0.054 Uiso 1 1 calc R . .
C24A C 0.1422(4) 0.6110(2) 0.4527(2) 0.0487(9) Uani 1 1 d . . .
H24A H 0.0577 0.5903 0.4718 0.058 Uiso 1 1 calc R . .
C25A C 0.2237(4) 0.5688(2) 0.4164(2) 0.0464(9) Uani 1 1 d . . .
H25A H 0.1948 0.5192 0.4113 0.056 Uiso 1 1 calc R . .
C26A C 0.3481(3) 0.5991(2) 0.3872(2) 0.0412(8) Uani 1 1 d . . .
H26A H 0.4027 0.5699 0.3626 0.049 Uiso 1 1 calc R . .
C27A C 0.3577(3) 0.7874(2) 0.44163(19) 0.0395(8) Uani 1 1 d . . .
N27A N 0.3972(3) 0.8454(2) 0.44966(19) 0.0515(8) Uani 1 1 d . . .
C31A C 0.7778(3) 0.9060(2) 0.21362(18) 0.0340(7) Uani 1 1 d . . .
C32A C 0.7914(3) 0.9750(2) 0.2366(2) 0.0402(8) Uani 1 1 d . . .
C33A C 0.8416(4) 1.0489(2) 0.1832(2) 0.0549(10) Uani 1 1 d . . .
H33A H 0.8519 1.0958 0.1975 0.066 Uiso 1 1 calc R . .
C34A C 0.8761(4) 1.0545(3) 0.1100(2) 0.0626(12) Uani 1 1 d . . .
H34A H 0.9104 1.1049 0.0748 0.075 Uiso 1 1 calc R . .
C35A C 0.8609(4) 0.9869(3) 0.0877(2) 0.0546(10) Uani 1 1 d . . .
H35A H 0.8842 0.9919 0.0373 0.066 Uiso 1 1 calc R . .
C36A C 0.8116(3) 0.9111(2) 0.13841(19) 0.0413(8) Uani 1 1 d . . .
C37A C 0.7536(4) 0.9725(2) 0.3168(2) 0.0500(9) Uani 1 1 d . . .
H37A H 0.7221 0.9154 0.3470 0.060 Uiso 1 1 calc R . .
C38A C 0.8665(5) 0.9946(3) 0.3497(3) 0.0757(14) Uani 1 1 d . . .
H38A H 0.9369 0.9603 0.3428 0.114 Uiso 1 1 calc R . .
H38B H 0.8412 0.9851 0.4026 0.114 Uiso 1 1 calc R . .
H38C H 0.8930 1.0524 0.3247 0.114 Uiso 1 1 calc R . .
C39A C 0.6460(5) 1.0303(4) 0.3233(3) 0.0786(15) Uani 1 1 d . . .
H39A H 0.6743 1.0867 0.2937 0.118 Uiso 1 1 calc R . .
H39B H 0.6229 1.0267 0.3751 0.118 Uiso 1 1 calc R . .
H39C H 0.5725 1.0141 0.3054 0.118 Uiso 1 1 calc R . .
C40A C 0.7977(4) 0.8369(3) 0.1136(2) 0.0502(9) Uani 1 1 d . . .
H40A H 0.7322 0.7983 0.1508 0.060 Uiso 1 1 calc R . .
C41A C 0.9195(6) 0.7914(4) 0.1126(4) 0.0926(18) Uani 1 1 d . . .
H41A H 0.9873 0.8284 0.0787 0.139 Uiso 1 1 calc R . .
H41B H 0.9071 0.7443 0.0961 0.139 Uiso 1 1 calc R . .
H41C H 0.9426 0.7721 0.1624 0.139 Uiso 1 1 calc R . .
C42A C 0.7517(6) 0.8583(4) 0.0385(3) 0.0881(17) Uani 1 1 d . . .
H42A H 0.6726 0.8867 0.0400 0.132 Uiso 1 1 calc R . .
H42B H 0.7373 0.8079 0.0274 0.132 Uiso 1 1 calc R . .
H42C H 0.8156 0.8940 0.0002 0.132 Uiso 1 1 calc R . .
Zn1B Zn 1.06923(3) 1.29577(2) 0.27123(2) 0.03115(10) Uani 1 1 d . . .
Si1B Si 1.28395(9) 1.25541(6) 0.16865(6) 0.0386(2) Uani 1 1 d . . .
Si2B Si 1.28671(9) 1.42710(6) 0.18566(6) 0.0401(2) Uani 1 1 d . . .
N1B N 1.0498(2) 1.20527(16) 0.36771(14) 0.0322(6) Uani 1 1 d . . .
N2B N 0.8900(2) 1.32289(16) 0.27263(14) 0.0316(6) Uani 1 1 d . . .
N3B N 1.2204(2) 1.33002(17) 0.20237(15) 0.0357(6) Uani 1 1 d . . .
C1B C 0.9352(3) 1.17692(19) 0.40651(17) 0.0320(7) Uani 1 1 d . . .
C2B C 0.8212(3) 1.2059(2) 0.38284(18) 0.0339(7) Uani 1 1 d . . .
H2B H 0.7475 1.1754 0.4121 0.041 Uiso 1 1 calc R . .
C3B C 0.7992(3) 1.2739(2) 0.32164(18) 0.0339(7) Uani 1 1 d . . .
C4B C 0.9251(4) 1.1104(2) 0.4819(2) 0.0459(9) Uani 1 1 d . . .
H421 H 0.9636 1.0609 0.4763 0.069 Uiso 1 1 calc R . .
H422 H 0.8360 1.0978 0.5033 0.069 Uiso 1 1 calc R . .
H423 H 0.9692 1.1299 0.5146 0.069 Uiso 1 1 calc R . .
C5B C 0.6604(3) 1.2891(3) 0.3144(2) 0.0496(9) Uani 1 1 d . . .
H521 H 0.6291 1.3254 0.3419 0.074 Uiso 1 1 calc R . .
H522 H 0.6111 1.2368 0.3343 0.074 Uiso 1 1 calc R . .
H523 H 0.6521 1.3147 0.2622 0.074 Uiso 1 1 calc R . .
C11B C 1.1573(4) 1.1724(2) 0.1835(2) 0.0528(10) Uani 1 1 d . . .
H11D H 1.1261 1.1483 0.2363 0.079 Uiso 1 1 calc R . .
H11E H 1.1931 1.1298 0.1645 0.079 Uiso 1 1 calc R . .
H11F H 1.0874 1.1963 0.1573 0.079 Uiso 1 1 calc R . .
C12B C 1.4193(4) 1.2056(3) 0.2168(3) 0.0610(11) Uani 1 1 d . . .
H12D H 1.4889 1.2464 0.2066 0.091 Uiso 1 1 calc R . .
H12E H 1.4482 1.1609 0.1986 0.091 Uiso 1 1 calc R . .
H12F H 1.3909 1.1837 0.2701 0.091 Uiso 1 1 calc R . .
C13B C 1.3455(4) 1.2941(3) 0.0667(2) 0.0642(12) Uani 1 1 d . . .
H13D H 1.2809 1.3253 0.0399 0.096 Uiso 1 1 calc R . .
H13E H 1.3662 1.2475 0.0495 0.096 Uiso 1 1 calc R . .
H13F H 1.4216 1.3296 0.0577 0.096 Uiso 1 1 calc R . .
C14B C 1.3019(7) 1.4455(3) 0.2737(3) 0.095(2) Uani 1 1 d . . .
H14D H 1.2182 1.4404 0.3032 0.143 Uiso 1 1 calc R . .
H14E H 1.3391 1.5008 0.2629 0.143 Uiso 1 1 calc R . .
H14F H 1.3564 1.4051 0.3013 0.143 Uiso 1 1 calc R . .
C15B C 1.4502(5) 1.4453(4) 0.1312(4) 0.0986(18) Uani 1 1 d U . .
H15D H 1.5001 1.3976 0.1505 0.148 Uiso 1 1 calc R . .
H15E H 1.4908 1.4940 0.1356 0.148 Uiso 1 1 calc R . .
H15F H 1.4448 1.4539 0.0792 0.148 Uiso 1 1 calc R . .
C16B C 1.1886(6) 1.5087(3) 0.1327(3) 0.0870(17) Uani 1 1 d . . .
H16D H 1.1746 1.4982 0.0876 0.131 Uiso 1 1 calc R . .
H16E H 1.2328 1.5623 0.1197 0.131 Uiso 1 1 calc R . .
H16F H 1.1072 1.5082 0.1632 0.131 Uiso 1 1 calc R . .
C21B C 1.1600(3) 1.1710(2) 0.39876(17) 0.0329(7) Uani 1 1 d . . .
C22B C 1.2246(3) 1.2124(2) 0.43577(18) 0.0369(7) Uani 1 1 d . . .
C23B C 1.3351(3) 1.1816(2) 0.4646(2) 0.0467(9) Uani 1 1 d . . .
H23B H 1.3775 1.2099 0.4898 0.056 Uiso 1 1 calc R . .
C24B C 1.3817(4) 1.1099(2) 0.4562(2) 0.0493(9) Uani 1 1 d . . .
H24B H 1.4567 1.0895 0.4750 0.059 Uiso 1 1 calc R . .
C25B C 1.3185(4) 1.0674(2) 0.4200(2) 0.0458(9) Uani 1 1 d . . .
H25B H 1.3498 1.0178 0.4149 0.055 Uiso 1 1 calc R . .
C26B C 1.2084(3) 1.0983(2) 0.3912(2) 0.0423(8) Uani 1 1 d . . .
H26B H 1.1663 1.0696 0.3663 0.051 Uiso 1 1 calc R . .
C27B C 1.1715(3) 1.2868(2) 0.4458(2) 0.0425(8) Uani 1 1 d . . .
N27B N 1.1278(3) 1.3446(2) 0.4541(2) 0.0548(8) Uani 1 1 d . . .
C31B C 0.8560(3) 1.3986(2) 0.21949(18) 0.0337(7) Uani 1 1 d . . .
C32B C 0.8315(3) 1.4676(2) 0.2429(2) 0.0423(8) Uani 1 1 d . . .
C33B C 0.8014(4) 1.5405(2) 0.1908(2) 0.0525(10) Uani 1 1 d . . .
H33B H 0.7851 1.5875 0.2052 0.063 Uiso 1 1 calc R . .
C34B C 0.7949(4) 1.5448(3) 0.1187(2) 0.0592(11) Uani 1 1 d . . .
H34B H 0.7732 1.5943 0.0845 0.071 Uiso 1 1 calc R . .
C35B C 0.8200(4) 1.4772(3) 0.0964(2) 0.0525(10) Uani 1 1 d . . .
H35B H 0.8163 1.4814 0.0467 0.063 Uiso 1 1 calc R . .
C36B C 0.8509(3) 1.4021(2) 0.14584(19) 0.0405(8) Uani 1 1 d . . .
C37B C 0.8359(4) 1.4663(2) 0.3224(2) 0.0524(10) Uani 1 1 d . . .
H37B H 0.8590 1.4103 0.3515 0.063 Uiso 1 1 calc R . .
C38B C 0.7078(5) 1.4833(4) 0.3597(3) 0.0809(15) Uani 1 1 d . . .
H38D H 0.6878 1.5402 0.3357 0.121 Uiso 1 1 calc R . .
H38E H 0.7114 1.4741 0.4120 0.121 Uiso 1 1 calc R . .
H38F H 0.6423 1.4464 0.3552 0.121 Uiso 1 1 calc R . .
C39B C 0.9367(5) 1.5282(4) 0.3248(3) 0.0873(17) Uani 1 1 d . . .
H39D H 0.9177 1.5835 0.2952 0.131 Uiso 1 1 calc R . .
H39E H 1.0199 1.5146 0.3048 0.131 Uiso 1 1 calc R . .
H39F H 0.9368 1.5260 0.3760 0.131 Uiso 1 1 calc R . .
C40B C 0.8761(4) 1.3286(3) 0.1195(2) 0.0481(9) Uani 1 1 d . . .
H40B H 0.9024 1.2832 0.1612 0.058 Uiso 1 1 calc R . .
C41B C 0.7566(5) 1.2974(4) 0.0983(4) 0.0874(17) Uani 1 1 d . . .
H41D H 0.6912 1.2791 0.1417 0.131 Uiso 1 1 calc R . .
H41E H 0.7774 1.2516 0.0801 0.131 Uiso 1 1 calc R . .
H41F H 0.7255 1.3419 0.0595 0.131 Uiso 1 1 calc R . .
C42B C 0.9834(4) 1.3475(3) 0.0542(2) 0.0662(12) Uani 1 1 d . . .
H42D H 0.9596 1.3913 0.0121 0.099 Uiso 1 1 calc R . .
H42E H 0.9992 1.2981 0.0405 0.099 Uiso 1 1 calc R . .
H42F H 1.0602 1.3651 0.0683 0.099 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1A N3A 1.883(3) . ?
Zn1A N2A 1.957(3) . ?
Zn1A N1A 1.971(2) . ?
Si1A N3A 1.710(3) . ?
Si1A C13A 1.874(4) . ?
Si1A C12A 1.874(4) . ?
Si1A C11A 1.877(4) . ?
Si2A N3A 1.714(3) . ?
Si2A C16A 1.849(5) . ?
Si2A C15A 1.868(4) . ?
Si2A C14A 1.872(5) . ?
N1A C1A 1.333(4) . ?
N1A C21A 1.424(4) . ?
N2A C3A 1.327(4) . ?
N2A C31A 1.445(4) . ?
C1A C2A 1.387(4) . ?
C1A C4A 1.511(4) . ?
C2A C3A 1.405(4) . ?
C2A H2A 0.9400 . ?
C3A C5A 1.512(4) . ?
C4A H411 0.9700 . ?
C4A H412 0.9700 . ?
C4A H413 0.9700 . ?
C5A H511 0.9700 . ?
C5A H512 0.9700 . ?
C5A H513 0.9700 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A H11C 0.9700 . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12A H12C 0.9700 . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13A H13C 0.9700 . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14A H14C 0.9700 . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15A H15C 0.9700 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A H16C 0.9700 . ?
C21A C26A 1.386(5) . ?
C21A C22A 1.403(5) . ?
C22A C23A 1.401(5) . ?
C22A C27A 1.435(5) . ?
C23A C24A 1.374(5) . ?
C23A H23A 0.9400 . ?
C24A C25A 1.382(5) . ?
C24A H24A 0.9400 . ?
C25A C26A 1.388(5) . ?
C25A H25A 0.9400 . ?
C26A H26A 0.9400 . ?
C27A N27A 1.140(5) . ?
C31A C32A 1.402(5) . ?
C31A C36A 1.410(5) . ?
C32A C33A 1.391(5) . ?
C32A C37A 1.520(5) . ?
C33A C34A 1.372(6) . ?
C33A H33A 0.9400 . ?
C34A C35A 1.372(6) . ?
C34A H34A 0.9400 . ?
C35A C36A 1.392(5) . ?
C35A H35A 0.9400 . ?
C36A C40A 1.507(5) . ?
C37A C39A 1.527(6) . ?
C37A C38A 1.530(6) . ?
C37A H37A 0.9900 . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
C38A H38C 0.9700 . ?
C39A H39A 0.9700 . ?
C39A H39B 0.9700 . ?
C39A H39C 0.9700 . ?
C40A C41A 1.509(6) . ?
C40A C42A 1.517(6) . ?
C40A H40A 0.9900 . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C41A H41C 0.9700 . ?
C42A H42A 0.9700 . ?
C42A H42B 0.9700 . ?
C42A H42C 0.9700 . ?
Zn1B N3B 1.886(3) . ?
Zn1B N2B 1.954(3) . ?
Zn1B N1B 1.973(3) . ?
Si1B N3B 1.706(3) . ?
Si1B C13B 1.868(4) . ?
Si1B C12B 1.870(4) . ?
Si1B C11B 1.879(4) . ?
Si2B N3B 1.716(3) . ?
Si2B C14B 1.844(5) . ?
Si2B C16B 1.853(5) . ?
Si2B C15B 1.863(5) . ?
N1B C1B 1.332(4) . ?
N1B C21B 1.426(4) . ?
N2B C3B 1.322(4) . ?
N2B C31B 1.446(4) . ?
C1B C2B 1.386(4) . ?
C1B C4B 1.512(4) . ?
C2B C3B 1.406(4) . ?
C2B H2B 0.9400 . ?
C3B C5B 1.512(4) . ?
C4B H421 0.9700 . ?
C4B H422 0.9700 . ?
C4B H423 0.9700 . ?
C5B H521 0.9700 . ?
C5B H522 0.9700 . ?
C5B H523 0.9700 . ?
C11B H11D 0.9700 . ?
C11B H11E 0.9700 . ?
C11B H11F 0.9700 . ?
C12B H12D 0.9700 . ?
C12B H12E 0.9700 . ?
C12B H12F 0.9700 . ?
C13B H13D 0.9700 . ?
C13B H13E 0.9700 . ?
C13B H13F 0.9700 . ?
C14B H14D 0.9700 . ?
C14B H14E 0.9700 . ?
C14B H14F 0.9700 . ?
C15B H15D 0.9700 . ?
C15B H15E 0.9700 . ?
C15B H15F 0.9700 . ?
C16B H16D 0.9700 . ?
C16B H16E 0.9700 . ?
C16B H16F 0.9700 . ?
C21B C26B 1.386(5) . ?
C21B C22B 1.393(5) . ?
C22B C23B 1.397(5) . ?
C22B C27B 1.448(5) . ?
C23B C24B 1.371(5) . ?
C23B H23B 0.9400 . ?
C24B C25B 1.384(5) . ?
C24B H24B 0.9400 . ?
C25B C26B 1.393(5) . ?
C25B H25B 0.9400 . ?
C26B H26B 0.9400 . ?
C27B N27B 1.140(5) . ?
C31B C36B 1.403(5) . ?
C31B C32B 1.405(5) . ?
C32B C33B 1.391(5) . ?
C32B C37B 1.525(5) . ?
C33B C34B 1.372(6) . ?
C33B H33B 0.9400 . ?
C34B C35B 1.370(6) . ?
C34B H34B 0.9400 . ?
C35B C36B 1.397(5) . ?
C35B H35B 0.9400 . ?
C36B C40B 1.511(5) . ?
C37B C38B 1.517(6) . ?
C37B C39B 1.522(6) . ?
C37B H37B 0.9900 . ?
C38B H38D 0.9700 . ?
C38B H38E 0.9700 . ?
C38B H38F 0.9700 . ?
C39B H39D 0.9700 . ?
C39B H39E 0.9700 . ?
C39B H39F 0.9700 . ?
C40B C42B 1.517(5) . ?
C40B C41B 1.530(6) . ?
C40B H40B 0.9900 . ?
C41B H41D 0.9700 . ?
C41B H41E 0.9700 . ?
C41B H41F 0.9700 . ?
C42B H42D 0.9700 . ?
C42B H42E 0.9700 . ?
C42B H42F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Zn1A N2A 135.59(12) . . ?
N3A Zn1A N1A 126.47(11) . . ?
N2A Zn1A N1A 97.74(11) . . ?
N3A Si1A C13A 114.09(19) . . ?
N3A Si1A C12A 111.98(18) . . ?
C13A Si1A C12A 107.3(2) . . ?
N3A Si1A C11A 109.16(16) . . ?
C13A Si1A C11A 106.3(2) . . ?
C12A Si1A C11A 107.7(2) . . ?
N3A Si2A C16A 112.16(19) . . ?
N3A Si2A C15A 113.20(18) . . ?
C16A Si2A C15A 107.6(2) . . ?
N3A Si2A C14A 110.13(19) . . ?
C16A Si2A C14A 108.4(3) . . ?
C15A Si2A C14A 105.0(3) . . ?
C1A N1A C21A 119.0(3) . . ?
C1A N1A Zn1A 121.5(2) . . ?
C21A N1A Zn1A 119.5(2) . . ?
C3A N2A C31A 119.6(3) . . ?
C3A N2A Zn1A 121.2(2) . . ?
C31A N2A Zn1A 119.15(19) . . ?
Si1A N3A Si2A 126.21(16) . . ?
Si1A N3A Zn1A 114.84(15) . . ?
Si2A N3A Zn1A 118.72(15) . . ?
N1A C1A C2A 123.8(3) . . ?
N1A C1A C4A 119.3(3) . . ?
C2A C1A C4A 116.9(3) . . ?
C1A C2A C3A 130.2(3) . . ?
C1A C2A H2A 114.9 . . ?
C3A C2A H2A 114.9 . . ?
N2A C3A C2A 124.1(3) . . ?
N2A C3A C5A 120.7(3) . . ?
C2A C3A C5A 115.2(3) . . ?
C1A C4A H411 109.5 . . ?
C1A C4A H412 109.5 . . ?
H411 C4A H412 109.5 . . ?
C1A C4A H413 109.5 . . ?
H411 C4A H413 109.5 . . ?
H412 C4A H413 109.5 . . ?
C3A C5A H511 109.5 . . ?
C3A C5A H512 109.5 . . ?
H511 C5A H512 109.5 . . ?
C3A C5A H513 109.5 . . ?
H511 C5A H513 109.5 . . ?
H512 C5A H513 109.5 . . ?
Si1A C11A H11A 109.5 . . ?
Si1A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
Si1A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
Si1A C12A H12A 109.5 . . ?
Si1A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
Si1A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
Si1A C13A H13A 109.5 . . ?
Si1A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
Si1A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
Si2A C14A H14A 109.5 . . ?
Si2A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
Si2A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
Si2A C15A H15A 109.5 . . ?
Si2A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
Si2A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
Si2A C16A H16A 109.5 . . ?
Si2A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
Si2A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C26A C21A C22A 118.4(3) . . ?
C26A C21A N1A 122.5(3) . . ?
C22A C21A N1A 119.0(3) . . ?
C23A C22A C21A 120.6(3) . . ?
C23A C22A C27A 121.1(3) . . ?
C21A C22A C27A 118.2(3) . . ?
C24A C23A C22A 119.6(3) . . ?
C24A C23A H23A 120.2 . . ?
C22A C23A H23A 120.2 . . ?
C23A C24A C25A 120.2(3) . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A H24A 119.9 . . ?
C24A C25A C26A 120.4(3) . . ?
C24A C25A H25A 119.8 . . ?
C26A C25A H25A 119.8 . . ?
C21A C26A C25A 120.7(3) . . ?
C21A C26A H26A 119.6 . . ?
C25A C26A H26A 119.6 . . ?
N27A C27A C22A 179.3(4) . . ?
C32A C31A C36A 121.4(3) . . ?
C32A C31A N2A 119.7(3) . . ?
C36A C31A N2A 118.9(3) . . ?
C33A C32A C31A 118.0(3) . . ?
C33A C32A C37A 119.0(3) . . ?
C31A C32A C37A 123.0(3) . . ?
C34A C33A C32A 121.2(4) . . ?
C34A C33A H33A 119.4 . . ?
C32A C33A H33A 119.4 . . ?
C33A C34A C35A 120.4(4) . . ?
C33A C34A H34A 119.8 . . ?
C35A C34A H34A 119.8 . . ?
C34A C35A C36A 121.3(4) . . ?
C34A C35A H35A 119.4 . . ?
C36A C35A H35A 119.4 . . ?
C35A C36A C31A 117.7(3) . . ?
C35A C36A C40A 120.8(3) . . ?
C31A C36A C40A 121.5(3) . . ?
C32A C37A C39A 111.3(4) . . ?
C32A C37A C38A 112.2(3) . . ?
C39A C37A C38A 109.4(4) . . ?
C32A C37A H37A 107.9 . . ?
C39A C37A H37A 107.9 . . ?
C38A C37A H37A 107.9 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C36A C40A C41A 111.9(3) . . ?
C36A C40A C42A 113.0(4) . . ?
C41A C40A C42A 110.1(4) . . ?
C36A C40A H40A 107.2 . . ?
C41A C40A H40A 107.2 . . ?
C42A C40A H40A 107.2 . . ?
C40A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C40A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40A C42A H42A 109.5 . . ?
C40A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C40A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
N3B Zn1B N2B 135.81(12) . . ?
N3B Zn1B N1B 126.41(12) . . ?
N2B Zn1B N1B 97.56(11) . . ?
N3B Si1B C13B 113.80(19) . . ?
N3B Si1B C12B 112.22(18) . . ?
C13B Si1B C12B 106.7(2) . . ?
N3B Si1B C11B 109.16(16) . . ?
C13B Si1B C11B 106.8(2) . . ?
C12B Si1B C11B 107.87(19) . . ?
N3B Si2B C14B 110.98(19) . . ?
N3B Si2B C16B 111.44(19) . . ?
C14B Si2B C16B 108.0(3) . . ?
N3B Si2B C15B 113.9(2) . . ?
C14B Si2B C15B 105.7(3) . . ?
C16B Si2B C15B 106.4(3) . . ?
C1B N1B C21B 118.5(3) . . ?
C1B N1B Zn1B 121.5(2) . . ?
C21B N1B Zn1B 119.9(2) . . ?
C3B N2B C31B 119.2(3) . . ?
C3B N2B Zn1B 121.4(2) . . ?
C31B N2B Zn1B 119.41(19) . . ?
Si1B N3B Si2B 126.63(16) . . ?
Si1B N3B Zn1B 114.56(14) . . ?
Si2B N3B Zn1B 118.57(15) . . ?
N1B C1B C2B 124.0(3) . . ?
N1B C1B C4B 119.7(3) . . ?
C2B C1B C4B 116.3(3) . . ?
C1B C2B C3B 129.7(3) . . ?
C1B C2B H2B 115.1 . . ?
C3B C2B H2B 115.1 . . ?
N2B C3B C2B 124.4(3) . . ?
N2B C3B C5B 120.4(3) . . ?
C2B C3B C5B 115.2(3) . . ?
C1B C4B H421 109.5 . . ?
C1B C4B H422 109.5 . . ?
H421 C4B H422 109.5 . . ?
C1B C4B H423 109.5 . . ?
H421 C4B H423 109.5 . . ?
H422 C4B H423 109.5 . . ?
C3B C5B H521 109.5 . . ?
C3B C5B H522 109.5 . . ?
H521 C5B H522 109.5 . . ?
C3B C5B H523 109.5 . . ?
H521 C5B H523 109.5 . . ?
H522 C5B H523 109.5 . . ?
Si1B C11B H11D 109.5 . . ?
Si1B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
Si1B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
Si1B C12B H12D 109.5 . . ?
Si1B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
Si1B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
Si1B C13B H13D 109.5 . . ?
Si1B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
Si1B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
Si2B C14B H14D 109.5 . . ?
Si2B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
Si2B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
Si2B C15B H15D 109.5 . . ?
Si2B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
Si2B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
Si2B C16B H16D 109.5 . . ?
Si2B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
Si2B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C26B C21B C22B 118.3(3) . . ?
C26B C21B N1B 122.0(3) . . ?
C22B C21B N1B 119.7(3) . . ?
C21B C22B C23B 120.9(3) . . ?
C21B C22B C27B 118.1(3) . . ?
C23B C22B C27B 120.9(3) . . ?
C24B C23B C22B 119.9(3) . . ?
C24B C23B H23B 120.1 . . ?
C22B C23B H23B 120.1 . . ?
C23B C24B C25B 120.2(3) . . ?
C23B C24B H24B 119.9 . . ?
C25B C24B H24B 119.9 . . ?
C24B C25B C26B 119.8(3) . . ?
C24B C25B H25B 120.1 . . ?
C26B C25B H25B 120.1 . . ?
C21B C26B C25B 120.9(3) . . ?
C21B C26B H26B 119.5 . . ?
C25B C26B H26B 119.5 . . ?
N27B C27B C22B 178.9(4) . . ?
C36B C31B C32B 121.6(3) . . ?
C36B C31B N2B 119.7(3) . . ?
C32B C31B N2B 118.7(3) . . ?
C33B C32B C31B 118.0(3) . . ?
C33B C32B C37B 118.7(3) . . ?
C31B C32B C37B 123.2(3) . . ?
C34B C33B C32B 121.1(4) . . ?
C34B C33B H33B 119.5 . . ?
C32B C33B H33B 119.5 . . ?
C35B C34B C33B 120.3(4) . . ?
C35B C34B H34B 119.9 . . ?
C33B C34B H34B 119.9 . . ?
C34B C35B C36B 121.6(4) . . ?
C34B C35B H35B 119.2 . . ?
C36B C35B H35B 119.2 . . ?
C35B C36B C31B 117.3(3) . . ?
C35B C36B C40B 120.1(3) . . ?
C31B C36B C40B 122.6(3) . . ?
C38B C37B C39B 109.3(4) . . ?
C38B C37B C32B 112.2(4) . . ?
C39B C37B C32B 111.5(4) . . ?
C38B C37B H37B 107.9 . . ?
C39B C37B H37B 107.9 . . ?
C32B C37B H37B 107.9 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C36B C40B C42B 112.0(3) . . ?
C36B C40B C41B 112.0(3) . . ?
C42B C40B C41B 109.5(4) . . ?
C36B C40B H40B 107.7 . . ?
C42B C40B H40B 107.7 . . ?
C41B C40B H40B 107.7 . . ?
C40B C41B H41D 109.5 . . ?
C40B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C40B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40B C42B H42D 109.5 . . ?
C40B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C40B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3A Zn1A N1A C1A 168.1(2) . . . . ?
N2A Zn1A N1A C1A -7.3(3) . . . . ?
N3A Zn1A N1A C21A -15.1(3) . . . . ?
N2A Zn1A N1A C21A 169.5(2) . . . . ?
N3A Zn1A N2A C3A -162.8(2) . . . . ?
N1A Zn1A N2A C3A 12.0(3) . . . . ?
N3A Zn1A N2A C31A 17.8(3) . . . . ?
N1A Zn1A N2A C31A -167.4(2) . . . . ?
C13A Si1A N3A Si2A 48.5(3) . . . . ?
C12A Si1A N3A Si2A -73.6(3) . . . . ?
C11A Si1A N3A Si2A 167.2(2) . . . . ?
C13A Si1A N3A Zn1A -137.2(2) . . . . ?
C12A Si1A N3A Zn1A 100.8(2) . . . . ?
C11A Si1A N3A Zn1A -18.5(2) . . . . ?
C16A Si2A N3A Si1A -112.0(3) . . . . ?
C15A Si2A N3A Si1A 10.0(3) . . . . ?
C14A Si2A N3A Si1A 127.2(3) . . . . ?
C16A Si2A N3A Zn1A 73.9(3) . . . . ?
C15A Si2A N3A Zn1A -164.1(2) . . . . ?
C14A Si2A N3A Zn1A -46.9(3) . . . . ?
N2A Zn1A N3A Si1A 113.52(18) . . . . ?
N1A Zn1A N3A Si1A -60.1(2) . . . . ?
N2A Zn1A N3A Si2A -71.7(2) . . . . ?
N1A Zn1A N3A Si2A 114.70(18) . . . . ?
C21A N1A C1A C2A -178.2(3) . . . . ?
Zn1A N1A C1A C2A -1.4(4) . . . . ?
C21A N1A C1A C4A 1.2(4) . . . . ?
Zn1A N1A C1A C4A 178.0(2) . . . . ?
N1A C1A C2A C3A 9.7(6) . . . . ?
C4A C1A C2A C3A -169.7(3) . . . . ?
C31A N2A C3A C2A 171.0(3) . . . . ?
Zn1A N2A C3A C2A -8.4(4) . . . . ?
C31A N2A C3A C5A -8.1(5) . . . . ?
Zn1A N2A C3A C5A 172.5(3) . . . . ?
C1A C2A C3A N2A -4.1(6) . . . . ?
C1A C2A C3A C5A 175.1(3) . . . . ?
C1A N1A C21A C26A -84.3(4) . . . . ?
Zn1A N1A C21A C26A 98.8(3) . . . . ?
C1A N1A C21A C22A 97.6(4) . . . . ?
Zn1A N1A C21A C22A -79.3(3) . . . . ?
C26A C21A C22A C23A -0.6(5) . . . . ?
N1A C21A C22A C23A 177.6(3) . . . . ?
C26A C21A C22A C27A 177.2(3) . . . . ?
N1A C21A C22A C27A -4.7(4) . . . . ?
C21A C22A C23A C24A -0.1(5) . . . . ?
C27A C22A C23A C24A -177.9(3) . . . . ?
C22A C23A C24A C25A 0.8(6) . . . . ?
C23A C24A C25A C26A -0.7(6) . . . . ?
C22A C21A C26A C25A 0.7(5) . . . . ?
N1A C21A C26A C25A -177.4(3) . . . . ?
C24A C25A C26A C21A 0.0(6) . . . . ?
C23A C22A C27A N27A 137(32) . . . . ?
C21A C22A C27A N27A -41(32) . . . . ?
C3A N2A C31A C32A -77.2(4) . . . . ?
Zn1A N2A C31A C32A 102.3(3) . . . . ?
C3A N2A C31A C36A 106.4(4) . . . . ?
Zn1A N2A C31A C36A -74.2(3) . . . . ?
C36A C31A C32A C33A -1.0(5) . . . . ?
N2A C31A C32A C33A -177.4(3) . . . . ?
C36A C31A C32A C37A 178.7(3) . . . . ?
N2A C31A C32A C37A 2.4(5) . . . . ?
C31A C32A C33A C34A 0.3(6) . . . . ?
C37A C32A C33A C34A -179.5(4) . . . . ?
C32A C33A C34A C35A 0.5(7) . . . . ?
C33A C34A C35A C36A -0.7(7) . . . . ?
C34A C35A C36A C31A -0.1(6) . . . . ?
C34A C35A C36A C40A -178.8(4) . . . . ?
C32A C31A C36A C35A 0.9(5) . . . . ?
N2A C31A C36A C35A 177.3(3) . . . . ?
C32A C31A C36A C40A 179.6(3) . . . . ?
N2A C31A C36A C40A -4.0(5) . . . . ?
C33A C32A C37A C39A 63.1(5) . . . . ?
C31A C32A C37A C39A -116.7(4) . . . . ?
C33A C32A C37A C38A -59.9(5) . . . . ?
C31A C32A C37A C38A 120.3(4) . . . . ?
C35A C36A C40A C41A 85.0(5) . . . . ?
C31A C36A C40A C41A -93.7(5) . . . . ?
C35A C36A C40A C42A -39.9(5) . . . . ?
C31A C36A C40A C42A 141.4(4) . . . . ?
N3B Zn1B N1B C1B -168.7(2) . . . . ?
N2B Zn1B N1B C1B 6.6(3) . . . . ?
N3B Zn1B N1B C21B 13.9(3) . . . . ?
N2B Zn1B N1B C21B -170.9(2) . . . . ?
N3B Zn1B N2B C3B 162.6(2) . . . . ?
N1B Zn1B N2B C3B -12.0(3) . . . . ?
N3B Zn1B N2B C31B -18.1(3) . . . . ?
N1B Zn1B N2B C31B 167.4(2) . . . . ?
C13B Si1B N3B Si2B -46.8(3) . . . . ?
C12B Si1B N3B Si2B 74.5(3) . . . . ?
C11B Si1B N3B Si2B -166.0(2) . . . . ?
C13B Si1B N3B Zn1B 138.83(19) . . . . ?
C12B Si1B N3B Zn1B -99.9(2) . . . . ?
C11B Si1B N3B Zn1B 19.7(2) . . . . ?
C14B Si2B N3B Si1B -124.4(3) . . . . ?
C16B Si2B N3B Si1B 115.2(3) . . . . ?
C15B Si2B N3B Si1B -5.2(4) . . . . ?
C14B Si2B N3B Zn1B 49.7(3) . . . . ?
C16B Si2B N3B Zn1B -70.7(3) . . . . ?
C15B Si2B N3B Zn1B 168.9(3) . . . . ?
N2B Zn1B N3B Si1B -113.00(18) . . . . ?
N1B Zn1B N3B Si1B 60.3(2) . . . . ?
N2B Zn1B N3B Si2B 72.2(2) . . . . ?
N1B Zn1B N3B Si2B -114.54(18) . . . . ?
C21B N1B C1B C2B 179.2(3) . . . . ?
Zn1B N1B C1B C2B 1.7(4) . . . . ?
C21B N1B C1B C4B 0.5(4) . . . . ?
Zn1B N1B C1B C4B -177.0(2) . . . . ?
N1B C1B C2B C3B -8.5(6) . . . . ?
C4B C1B C2B C3B 170.2(3) . . . . ?
C31B N2B C3B C2B -169.8(3) . . . . ?
Zn1B N2B C3B C2B 9.6(4) . . . . ?
C31B N2B C3B C5B 10.0(5) . . . . ?
Zn1B N2B C3B C5B -170.6(3) . . . . ?
C1B C2B C3B N2B 2.0(6) . . . . ?
C1B C2B C3B C5B -177.8(3) . . . . ?
C1B N1B C21B C26B 84.2(4) . . . . ?
Zn1B N1B C21B C26B -98.3(3) . . . . ?
C1B N1B C21B C22B -98.1(4) . . . . ?
Zn1B N1B C21B C22B 79.5(3) . . . . ?
C26B C21B C22B C23B -0.1(5) . . . . ?
N1B C21B C22B C23B -177.9(3) . . . . ?
C26B C21B C22B C27B -178.0(3) . . . . ?
N1B C21B C22B C27B 4.2(5) . . . . ?
C21B C22B C23B C24B 0.4(6) . . . . ?
C27B C22B C23B C24B 178.3(4) . . . . ?
C22B C23B C24B C25B -0.8(6) . . . . ?
C23B C24B C25B C26B 1.0(6) . . . . ?
C22B C21B C26B C25B 0.2(5) . . . . ?
N1B C21B C26B C25B 178.0(3) . . . . ?
C24B C25B C26B C21B -0.6(6) . . . . ?
C21B C22B C27B N27B 52(21) . . . . ?
C23B C22B C27B N27B -126(20) . . . . ?
C3B N2B C31B C36B -101.9(4) . . . . ?
Zn1B N2B C31B C36B 78.7(3) . . . . ?
C3B N2B C31B C32B 79.5(4) . . . . ?
Zn1B N2B C31B C32B -99.9(3) . . . . ?
C36B C31B C32B C33B 0.2(5) . . . . ?
N2B C31B C32B C33B 178.7(3) . . . . ?
C36B C31B C32B C37B 179.9(3) . . . . ?
N2B C31B C32B C37B -1.6(5) . . . . ?
C31B C32B C33B C34B 0.4(6) . . . . ?
C37B C32B C33B C34B -179.4(4) . . . . ?
C32B C33B C34B C35B -0.9(7) . . . . ?
C33B C34B C35B C36B 0.9(7) . . . . ?
C34B C35B C36B C31B -0.3(6) . . . . ?
C34B C35B C36B C40B 179.2(4) . . . . ?
C32B C31B C36B C35B -0.2(5) . . . . ?
N2B C31B C36B C35B -178.7(3) . . . . ?
C32B C31B C36B C40B -179.7(3) . . . . ?
N2B C31B C36B C40B 1.8(5) . . . . ?
C33B C32B C37B C38B 61.5(5) . . . . ?
C31B C32B C37B C38B -118.2(4) . . . . ?
C33B C32B C37B C39B -61.4(5) . . . . ?
C31B C32B C37B C39B 118.9(4) . . . . ?
C35B C36B C40B C42B 57.5(5) . . . . ?
C31B C36B C40B C42B -123.0(4) . . . . ?
C35B C36B C40B C41B -65.9(5) . . . . ?
C31B C36B C40B C41B 113.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_erk7487
_database_code_depnum_ccdc_archive 'CCDC 1033280'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H58 N6 O2 Zn2'
_chemical_formula_weight         881.74

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7845(3)
_cell_length_b                   10.2261(4)
_cell_length_c                   12.4486(4)
_cell_angle_alpha                101.950(2)
_cell_angle_beta                 104.633(2)
_cell_angle_gamma                104.7120(10)
_cell_volume                     1115.63(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4376
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8500
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14401
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.15
_diffrn_reflns_theta_max         26.37
_reflns_number_total             4478
_reflns_number_gt                4207
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The hydrogen at O1 atom was refined freely, but with O-H distance 
 restraints (DFIX and fixed U-value).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0404P)²+0.4287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4478
_refine_ls_number_parameters     271
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.050
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65008(2) 0.60964(2) 0.532559(16) 0.03904(9) Uani 1 1 d . . .
O1 O 0.56211(16) 0.41763(14) 0.54076(12) 0.0480(3) Uani 1 1 d D . .
H01 H 0.599(3) 0.367(2) 0.574(2) 0.058 Uiso 1 1 d D . .
N1 N 0.78747(18) 0.62703(18) 0.43803(13) 0.0453(4) Uani 1 1 d . . .
N2 N 0.77712(17) 0.77555(16) 0.66812(12) 0.0387(3) Uani 1 1 d . . .
C1 C 0.9153(2) 0.7337(2) 0.47343(17) 0.0475(4) Uani 1 1 d . . .
C2 C 0.9679(2) 0.8386(2) 0.57945(17) 0.0486(4) Uani 1 1 d . . .
H2 H 1.0590 0.9080 0.5924 0.058 Uiso 1 1 calc R . .
C3 C 0.9074(2) 0.8573(2) 0.66925(16) 0.0430(4) Uani 1 1 d . . .
C4 C 1.0156(3) 0.7429(3) 0.3982(2) 0.0632(6) Uani 1 1 d . . .
H4A H 1.0512 0.6623 0.3911 0.095 Uiso 1 1 calc R . .
H4B H 1.1000 0.8293 0.4336 0.095 Uiso 1 1 calc R . .
H4C H 0.9597 0.7431 0.3219 0.095 Uiso 1 1 calc R . .
C5 C 1.0029(2) 0.9796(2) 0.77604(18) 0.0536(5) Uani 1 1 d . . .
H5A H 0.9472 1.0434 0.7916 0.080 Uiso 1 1 calc R . .
H5B H 1.0927 1.0298 0.7629 0.080 Uiso 1 1 calc R . .
H5C H 1.0299 0.9439 0.8420 0.080 Uiso 1 1 calc R . .
C11 C 0.7544(2) 0.5213(2) 0.33190(17) 0.0469(4) Uani 1 1 d . . .
C12 C 0.6812(2) 0.5358(2) 0.22623(17) 0.0518(5) Uani 1 1 d . . .
C13 C 0.6508(3) 0.4316(3) 0.1225(2) 0.0671(7) Uani 1 1 d . . .
H13 H 0.6010 0.4422 0.0512 0.080 Uiso 1 1 calc R . .
C14 C 0.6934(3) 0.3150(3) 0.1249(2) 0.0763(8) Uani 1 1 d . . .
H14 H 0.6739 0.2456 0.0554 0.092 Uiso 1 1 calc R . .
C15 C 0.7650(4) 0.2989(3) 0.2293(3) 0.0776(8) Uani 1 1 d . . .
H15 H 0.7941 0.2184 0.2307 0.093 Uiso 1 1 calc R . .
C16 C 0.7945(3) 0.4012(3) 0.3325(2) 0.0639(6) Uani 1 1 d . . .
H16 H 0.8421 0.3885 0.4034 0.077 Uiso 1 1 calc R . .
C17 C 0.6445(3) 0.6610(3) 0.2207(2) 0.0652(6) Uani 1 1 d . . .
N17 N 0.6178(4) 0.7617(3) 0.2106(3) 0.0950(9) Uani 1 1 d . . .
C21 C 0.7318(2) 0.81382(19) 0.76876(15) 0.0417(4) Uani 1 1 d . . .
C22 C 0.7740(2) 0.7598(2) 0.86229(16) 0.0457(4) Uani 1 1 d . . .
C23 C 0.7323(2) 0.8023(3) 0.95960(17) 0.0544(5) Uani 1 1 d . . .
H23 H 0.7580 0.7660 1.0225 0.065 Uiso 1 1 calc R . .
C24 C 0.6536(3) 0.8971(3) 0.96499(19) 0.0619(6) Uani 1 1 d . . .
H24 H 0.6286 0.9266 1.0320 0.074 Uiso 1 1 calc R . .
C25 C 0.6125(3) 0.9476(3) 0.8729(2) 0.0588(6) Uani 1 1 d . . .
H25 H 0.5579 1.0110 0.8773 0.071 Uiso 1 1 calc R . .
C26 C 0.6490(2) 0.9078(2) 0.77212(17) 0.0479(4) Uani 1 1 d . . .
C27 C 0.8648(3) 0.6598(2) 0.86145(18) 0.0535(5) Uani 1 1 d . . .
H27 H 0.9054 0.6611 0.7963 0.064 Uiso 1 1 calc R . .
C28 C 0.7667(4) 0.5086(3) 0.8406(3) 0.0841(9) Uani 1 1 d . . .
H28A H 0.7324 0.5026 0.9066 0.126 Uiso 1 1 calc R . .
H28B H 0.8240 0.4449 0.8307 0.126 Uiso 1 1 calc R . .
H28C H 0.6813 0.4822 0.7712 0.126 Uiso 1 1 calc R . .
C29 C 0.9973(3) 0.7042(3) 0.9737(2) 0.0710(7) Uani 1 1 d . . .
H29A H 1.0562 0.8019 0.9888 0.107 Uiso 1 1 calc R . .
H29B H 1.0589 0.6444 0.9652 0.107 Uiso 1 1 calc R . .
H29C H 0.9603 0.6942 1.0378 0.107 Uiso 1 1 calc R . .
C30 C 0.6030(3) 0.9699(2) 0.6737(2) 0.0553(5) Uani 1 1 d . . .
H30 H 0.6404 0.9318 0.6113 0.066 Uiso 1 1 calc R . .
C31 C 0.4326(3) 0.9266(3) 0.6236(2) 0.0701(7) Uani 1 1 d . . .
H31A H 0.3908 0.8244 0.5957 0.105 Uiso 1 1 calc R . .
H31B H 0.4060 0.9659 0.5599 0.105 Uiso 1 1 calc R . .
H31C H 0.3932 0.9620 0.6836 0.105 Uiso 1 1 calc R . .
C32 C 0.6708(3) 1.1307(3) 0.7121(3) 0.0702(7) Uani 1 1 d . . .
H32A H 0.6337 1.1706 0.7720 0.105 Uiso 1 1 calc R . .
H32B H 0.6433 1.1664 0.6462 0.105 Uiso 1 1 calc R . .
H32C H 0.7787 1.1572 0.7425 0.105 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9658(14) 2_666 ?
Zn1 O1 1.9687(14) . ?
Zn1 N2 1.9886(14) . ?
Zn1 N1 1.9970(16) . ?
Zn1 Zn1 3.0017(4) 2_666 ?
O1 Zn1 1.9658(14) 2_666 ?
O1 H01 0.822(16) . ?
N1 C1 1.333(3) . ?
N1 C11 1.426(2) . ?
N2 C3 1.330(2) . ?
N2 C21 1.444(2) . ?
C1 C2 1.395(3) . ?
C1 C4 1.517(3) . ?
C2 C3 1.393(3) . ?
C2 H2 0.9400 . ?
C3 C5 1.515(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C11 C16 1.382(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.402(3) . ?
C12 C17 1.425(4) . ?
C13 C14 1.364(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.375(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C17 N17 1.148(4) . ?
C21 C22 1.403(3) . ?
C21 C26 1.406(3) . ?
C22 C23 1.394(3) . ?
C22 C27 1.516(3) . ?
C23 C24 1.384(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.364(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.399(3) . ?
C25 H25 0.9400 . ?
C26 C30 1.515(3) . ?
C27 C28 1.528(4) . ?
C27 C29 1.536(3) . ?
C27 H27 0.9900 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C32 1.527(3) . ?
C30 C31 1.533(4) . ?
C30 H30 0.9900 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 80.56(6) 2_666 . ?
O1 Zn1 N2 121.14(6) 2_666 . ?
O1 Zn1 N2 125.14(6) . . ?
O1 Zn1 N1 119.27(6) 2_666 . ?
O1 Zn1 N1 115.46(7) . . ?
N2 Zn1 N1 97.24(6) . . ?
O1 Zn1 Zn1 40.31(4) 2_666 2_666 ?
O1 Zn1 Zn1 40.24(4) . 2_666 ?
N2 Zn1 Zn1 135.74(5) . 2_666 ?
N1 Zn1 Zn1 127.02(5) . 2_666 ?
Zn1 O1 Zn1 99.44(6) 2_666 . ?
Zn1 O1 H01 128.1(18) 2_666 . ?
Zn1 O1 H01 131.7(18) . . ?
C1 N1 C11 117.66(16) . . ?
C1 N1 Zn1 121.70(13) . . ?
C11 N1 Zn1 120.59(13) . . ?
C3 N2 C21 117.02(15) . . ?
C3 N2 Zn1 121.17(12) . . ?
C21 N2 Zn1 121.80(12) . . ?
N1 C1 C2 124.05(18) . . ?
N1 C1 C4 119.79(18) . . ?
C2 C1 C4 116.13(19) . . ?
C3 C2 C1 130.56(19) . . ?
C3 C2 H2 114.7 . . ?
C1 C2 H2 114.7 . . ?
N2 C3 C2 125.16(17) . . ?
N2 C3 C5 119.35(17) . . ?
C2 C3 C5 115.47(18) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 C11 C12 118.5(2) . . ?
C16 C11 N1 120.3(2) . . ?
C12 C11 N1 121.17(19) . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 C17 120.5(2) . . ?
C13 C12 C17 118.8(2) . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.6(2) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
N17 C17 C12 176.0(3) . . ?
C22 C21 C26 121.24(17) . . ?
C22 C21 N2 119.74(17) . . ?
C26 C21 N2 119.01(17) . . ?
C23 C22 C21 118.3(2) . . ?
C23 C22 C27 119.44(19) . . ?
C21 C22 C27 122.27(17) . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 119.90(19) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.9(2) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C21 117.6(2) . . ?
C25 C26 C30 119.4(2) . . ?
C21 C26 C30 122.91(18) . . ?
C22 C27 C28 110.9(2) . . ?
C22 C27 C29 112.55(18) . . ?
C28 C27 C29 109.8(2) . . ?
C22 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C32 111.7(2) . . ?
C26 C30 C31 111.1(2) . . ?
C32 C30 C31 110.0(2) . . ?
C26 C30 H30 108.0 . . ?
C32 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zn1 O1 Zn1 0.0 2_666 . . 2_666 ?
N2 Zn1 O1 Zn1 121.60(7) . . . 2_666 ?
N1 Zn1 O1 Zn1 -118.02(7) . . . 2_666 ?
O1 Zn1 N1 C1 128.62(16) 2_666 . . . ?
O1 Zn1 N1 C1 -138.03(16) . . . . ?
N2 Zn1 N1 C1 -3.36(18) . . . . ?
Zn1 Zn1 N1 C1 176.39(14) 2_666 . . . ?
O1 Zn1 N1 C11 -54.08(17) 2_666 . . . ?
O1 Zn1 N1 C11 39.27(17) . . . . ?
N2 Zn1 N1 C11 173.94(15) . . . . ?
Zn1 Zn1 N1 C11 -6.32(18) 2_666 . . . ?
O1 Zn1 N2 C3 -128.85(14) 2_666 . . . ?
O1 Zn1 N2 C3 130.15(14) . . . . ?
N1 Zn1 N2 C3 1.89(16) . . . . ?
Zn1 Zn1 N2 C3 -177.82(12) 2_666 . . . ?
O1 Zn1 N2 C21 50.35(16) 2_666 . . . ?
O1 Zn1 N2 C21 -50.66(16) . . . . ?
N1 Zn1 N2 C21 -178.92(14) . . . . ?
Zn1 Zn1 N2 C21 1.38(17) 2_666 . . . ?
C11 N1 C1 C2 -174.8(2) . . . . ?
Zn1 N1 C1 C2 2.6(3) . . . . ?
C11 N1 C1 C4 3.0(3) . . . . ?
Zn1 N1 C1 C4 -179.61(16) . . . . ?
N1 C1 C2 C3 0.8(4) . . . . ?
C4 C1 C2 C3 -177.1(2) . . . . ?
C21 N2 C3 C2 -178.73(19) . . . . ?
Zn1 N2 C3 C2 0.5(3) . . . . ?
C21 N2 C3 C5 2.9(3) . . . . ?
Zn1 N2 C3 C5 -177.91(14) . . . . ?
C1 C2 C3 N2 -2.6(4) . . . . ?
C1 C2 C3 C5 175.9(2) . . . . ?
C1 N1 C11 C16 92.8(3) . . . . ?
Zn1 N1 C11 C16 -84.6(2) . . . . ?
C1 N1 C11 C12 -87.5(3) . . . . ?
Zn1 N1 C11 C12 95.1(2) . . . . ?
C16 C11 C12 C13 -1.0(3) . . . . ?
N1 C11 C12 C13 179.4(2) . . . . ?
C16 C11 C12 C17 -176.8(2) . . . . ?
N1 C11 C12 C17 3.6(3) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C17 C12 C13 C14 175.8(2) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C12 C11 C16 C15 1.5(4) . . . . ?
N1 C11 C16 C15 -178.8(2) . . . . ?
C14 C15 C16 C11 -1.0(4) . . . . ?
C11 C12 C17 N17 137(5) . . . . ?
C13 C12 C17 N17 -39(5) . . . . ?
C3 N2 C21 C22 -89.4(2) . . . . ?
Zn1 N2 C21 C22 91.41(19) . . . . ?
C3 N2 C21 C26 89.0(2) . . . . ?
Zn1 N2 C21 C26 -90.19(19) . . . . ?
C26 C21 C22 C23 -0.3(3) . . . . ?
N2 C21 C22 C23 178.07(17) . . . . ?
C26 C21 C22 C27 -179.24(19) . . . . ?
N2 C21 C22 C27 -0.9(3) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C27 C22 C23 C24 177.9(2) . . . . ?
C22 C23 C24 C25 1.7(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 C21 -0.6(3) . . . . ?
C24 C25 C26 C30 -178.7(2) . . . . ?
C22 C21 C26 C25 1.1(3) . . . . ?
N2 C21 C26 C25 -177.26(18) . . . . ?
C22 C21 C26 C30 179.19(19) . . . . ?
N2 C21 C26 C30 0.8(3) . . . . ?
C23 C22 C27 C28 76.5(3) . . . . ?
C21 C22 C27 C28 -104.6(2) . . . . ?
C23 C22 C27 C29 -46.9(3) . . . . ?
C21 C22 C27 C29 132.0(2) . . . . ?
C25 C26 C30 C32 60.0(3) . . . . ?
C21 C26 C30 C32 -118.1(2) . . . . ?
C25 C26 C30 C31 -63.3(3) . . . . ?
C21 C26 C30 C31 118.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_erk7511
_database_code_depnum_ccdc_archive 'CCDC 1033281'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H30 N8 Zn'
_chemical_formula_weight         664.07

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7928(3)
_cell_length_b                   11.3155(4)
_cell_length_c                   16.9990(6)
_cell_angle_alpha                72.9610(10)
_cell_angle_beta                 83.413(2)
_cell_angle_gamma                68.922(2)
_cell_volume                     1680.39(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3927
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8867
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14852
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5751
_reflns_number_gt                5251
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0439P)²+2.1877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5751
_refine_ls_number_parameters     428
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.079
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.76624(4) 0.64362(3) 0.735929(19) 0.03722(13) Uani 1 1 d . . .
N1 N 1.9542(3) 0.5292(2) 0.69888(14) 0.0372(5) Uani 1 1 d . . .
N2 N 1.7539(3) 0.8032(2) 0.64780(15) 0.0400(6) Uani 1 1 d . . .
N3 N 1.6093(3) 0.5682(3) 0.74016(15) 0.0419(6) Uani 1 1 d . . .
N4 N 1.7401(3) 0.6451(2) 0.85297(15) 0.0410(6) Uani 1 1 d . . .
C1 C 2.0064(3) 0.5636(3) 0.62354(18) 0.0380(6) Uani 1 1 d . . .
C2 C 1.9443(3) 0.6875(3) 0.56757(18) 0.0412(7) Uani 1 1 d . . .
H2 H 1.9846 0.6958 0.5142 0.049 Uiso 1 1 calc R . .
C3 C 1.8323(4) 0.8001(3) 0.57853(18) 0.0422(7) Uani 1 1 d . . .
C4 C 2.1415(4) 0.4697(3) 0.5941(2) 0.0515(8) Uani 1 1 d . . .
H4A H 2.2188 0.4376 0.6340 0.077 Uiso 1 1 calc R . .
H4B H 2.1733 0.5150 0.5416 0.077 Uiso 1 1 calc R . .
H4C H 2.1192 0.3960 0.5879 0.077 Uiso 1 1 calc R . .
C5 C 1.8001(5) 0.9218(4) 0.5073(2) 0.0624(10) Uani 1 1 d . . .
H5A H 1.6950 0.9640 0.5007 0.094 Uiso 1 1 calc R . .
H5B H 1.8435 0.8979 0.4574 0.094 Uiso 1 1 calc R . .
H5C H 1.8409 0.9821 0.5178 0.094 Uiso 1 1 calc R . .
C6 C 1.5968(3) 0.4772(3) 0.80888(19) 0.0439(7) Uani 1 1 d . . .
C7 C 1.6587(4) 0.4593(3) 0.88387(19) 0.0470(8) Uani 1 1 d . . .
H7 H 1.6675 0.3794 0.9238 0.056 Uiso 1 1 calc R . .
C8 C 1.7088(3) 0.5451(3) 0.90654(18) 0.0440(7) Uani 1 1 d . . .
C9 C 1.5163(5) 0.3866(4) 0.8080(2) 0.0612(10) Uani 1 1 d . . .
H9A H 1.4200 0.4159 0.8326 0.092 Uiso 1 1 calc R . .
H9B H 1.5707 0.2978 0.8390 0.092 Uiso 1 1 calc R . .
H9C H 1.5062 0.3877 0.7516 0.092 Uiso 1 1 calc R . .
C10 C 1.7304(5) 0.5194(4) 0.9974(2) 0.0640(10) Uani 1 1 d . . .
H10A H 1.8204 0.5314 1.0056 0.096 Uiso 1 1 calc R . .
H10B H 1.7360 0.4299 1.0257 0.096 Uiso 1 1 calc R . .
H10C H 1.6486 0.5804 1.0193 0.096 Uiso 1 1 calc R . .
C11 C 2.0205(3) 0.4022(3) 0.75245(18) 0.0414(7) Uani 1 1 d . . .
C12 C 1.9969(3) 0.2926(3) 0.74435(19) 0.0447(7) Uani 1 1 d . . .
C13 C 2.0557(4) 0.1690(3) 0.8007(2) 0.0582(9) Uani 1 1 d . . .
H13 H 2.0408 0.0949 0.7941 0.070 Uiso 1 1 calc R . .
C14 C 2.1353(5) 0.1578(4) 0.8655(2) 0.0696(11) Uani 1 1 d . . .
H14 H 2.1750 0.0754 0.9037 0.084 Uiso 1 1 calc R . .
C15 C 2.1574(5) 0.2657(4) 0.8751(2) 0.0693(11) Uani 1 1 d . . .
H15 H 2.2110 0.2567 0.9203 0.083 Uiso 1 1 calc R . .
C16 C 2.1019(4) 0.3877(4) 0.8193(2) 0.0553(9) Uani 1 1 d . . .
H16 H 2.1189 0.4607 0.8263 0.066 Uiso 1 1 calc R . .
C17 C 1.9103(4) 0.3052(3) 0.6785(2) 0.0515(8) Uani 1 1 d . . .
N17 N 1.8425(4) 0.3131(3) 0.6252(2) 0.0690(9) Uani 1 1 d . . .
C21 C 1.6543(3) 0.9229(3) 0.66150(18) 0.0436(7) Uani 1 1 d . . .
C22 C 1.7047(4) 1.0147(3) 0.6768(2) 0.0479(8) Uani 1 1 d . . .
C23 C 1.6070(5) 1.1250(4) 0.6990(2) 0.0639(10) Uani 1 1 d . . .
H23 H 1.6414 1.1868 0.7090 0.077 Uiso 1 1 calc R . .
C24 C 1.4601(5) 1.1427(4) 0.7063(3) 0.0725(12) Uani 1 1 d . . .
H24 H 1.3940 1.2164 0.7217 0.087 Uiso 1 1 calc R . .
C25 C 1.4102(5) 1.0532(4) 0.6912(3) 0.0720(12) Uani 1 1 d . . .
H25 H 1.3096 1.0663 0.6958 0.086 Uiso 1 1 calc R . .
C26 C 1.5064(4) 0.9432(4) 0.6690(3) 0.0611(10) Uani 1 1 d . . .
H26 H 1.4705 0.8822 0.6590 0.073 Uiso 1 1 calc R . .
C27 C 1.8596(5) 0.9940(3) 0.6727(2) 0.0549(9) Uani 1 1 d . . .
N27 N 1.9814(4) 0.9781(3) 0.6695(2) 0.0714(9) Uani 1 1 d . . .
C31 C 1.5192(3) 0.6097(3) 0.67115(19) 0.0430(7) Uani 1 1 d . . .
C33 C 1.2817(4) 0.7173(4) 0.6050(2) 0.0598(10) Uani 1 1 d . . .
H33 H 1.1794 0.7550 0.6091 0.072 Uiso 1 1 calc R . .
C34 C 1.3461(5) 0.7108(4) 0.5306(2) 0.0644(10) Uani 1 1 d . . .
H34 H 1.2886 0.7431 0.4832 0.077 Uiso 1 1 calc R . .
C35 C 1.4956(5) 0.6569(4) 0.5248(2) 0.0673(11) Uani 1 1 d . . .
H35 H 1.5399 0.6533 0.4731 0.081 Uiso 1 1 calc R . .
C36 C 1.5819(4) 0.6080(4) 0.5937(2) 0.0571(9) Uani 1 1 d . . .
H36 H 1.6841 0.5732 0.5883 0.069 Uiso 1 1 calc R . .
C32 C 1.3672(4) 0.6681(4) 0.6758(2) 0.0516(8) Uani 1 1 d . . .
C37 C 1.2978(4) 0.6794(5) 0.7518(3) 0.0720(12) Uani 1 1 d U . .
N37 N 1.2404(4) 0.6874(5) 0.8137(3) 0.1079(16) Uani 1 1 d U . .
C41 C 1.7616(4) 0.7458(3) 0.87756(18) 0.0452(7) Uani 1 1 d . . .
C42 C 1.6465(4) 0.8407(4) 0.9054(2) 0.0553(9) Uani 1 1 d . . .
C43 C 1.6702(5) 0.9479(4) 0.9212(2) 0.0675(11) Uani 1 1 d . . .
H43 H 1.5918 1.0128 0.9384 0.081 Uiso 1 1 calc R . .
C44 C 1.8066(6) 0.9570(4) 0.9113(2) 0.0722(12) Uani 1 1 d . . .
H44 H 1.8223 1.0278 0.9223 0.087 Uiso 1 1 calc R . .
C45 C 1.9205(5) 0.8633(4) 0.8855(3) 0.0697(11) Uani 1 1 d . . .
H45 H 2.0147 0.8689 0.8798 0.084 Uiso 1 1 calc R . .
C46 C 1.8974(4) 0.7606(4) 0.8677(2) 0.0569(9) Uani 1 1 d . . .
H46 H 1.9763 0.6988 0.8483 0.068 Uiso 1 1 calc R . .
C47 C 1.5053(5) 0.8319(4) 0.9192(3) 0.0727(12) Uani 1 1 d . . .
N47 N 1.3882(5) 0.8276(4) 0.9351(3) 0.1056(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.954(2) . ?
Zn1 N4 1.981(2) . ?
Zn1 N1 1.990(2) . ?
Zn1 N3 1.994(3) . ?
N1 C1 1.325(4) . ?
N1 C11 1.419(4) . ?
N2 C3 1.332(4) . ?
N2 C21 1.422(4) . ?
N3 C6 1.339(4) . ?
N3 C31 1.411(4) . ?
N4 C8 1.336(4) . ?
N4 C41 1.410(4) . ?
C1 C2 1.407(4) . ?
C1 C4 1.509(4) . ?
C2 C3 1.395(4) . ?
C2 H2 0.9400 . ?
C3 C5 1.504(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.404(5) . ?
C6 C9 1.506(5) . ?
C7 C8 1.392(5) . ?
C7 H7 0.9400 . ?
C8 C10 1.510(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.387(5) . ?
C11 C16 1.400(5) . ?
C12 C13 1.402(5) . ?
C12 C17 1.425(5) . ?
C13 C14 1.372(6) . ?
C13 H13 0.9400 . ?
C14 C15 1.371(6) . ?
C14 H14 0.9400 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C17 N17 1.148(5) . ?
C21 C26 1.380(5) . ?
C21 C22 1.395(5) . ?
C22 C23 1.397(5) . ?
C22 C27 1.446(5) . ?
C23 C24 1.375(6) . ?
C23 H23 0.9400 . ?
C24 C25 1.367(6) . ?
C24 H24 0.9400 . ?
C25 C26 1.390(5) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 N27 1.138(5) . ?
C31 C36 1.389(5) . ?
C31 C32 1.399(5) . ?
C33 C34 1.357(6) . ?
C33 C32 1.401(5) . ?
C33 H33 0.9400 . ?
C34 C35 1.373(6) . ?
C34 H34 0.9400 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C32 C37 1.407(5) . ?
C37 N37 1.147(5) . ?
C41 C46 1.385(5) . ?
C41 C42 1.397(5) . ?
C42 C47 1.411(6) . ?
C42 C43 1.416(5) . ?
C43 C44 1.364(6) . ?
C43 H43 0.9400 . ?
C44 C45 1.368(6) . ?
C44 H44 0.9400 . ?
C45 C46 1.380(5) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C47 N47 1.162(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N4 121.52(11) . . ?
N2 Zn1 N1 96.48(10) . . ?
N4 Zn1 N1 119.42(10) . . ?
N2 Zn1 N3 116.65(11) . . ?
N4 Zn1 N3 93.75(11) . . ?
N1 Zn1 N3 110.06(11) . . ?
C1 N1 C11 120.9(2) . . ?
C1 N1 Zn1 121.3(2) . . ?
C11 N1 Zn1 117.27(18) . . ?
C3 N2 C21 121.9(3) . . ?
C3 N2 Zn1 122.1(2) . . ?
C21 N2 Zn1 115.95(19) . . ?
C6 N3 C31 122.9(3) . . ?
C6 N3 Zn1 117.6(2) . . ?
C31 N3 Zn1 119.5(2) . . ?
C8 N4 C41 122.5(3) . . ?
C8 N4 Zn1 117.5(2) . . ?
C41 N4 Zn1 119.98(19) . . ?
N1 C1 C2 123.3(3) . . ?
N1 C1 C4 120.4(3) . . ?
C2 C1 C4 116.2(3) . . ?
C3 C2 C1 130.4(3) . . ?
C3 C2 H2 114.8 . . ?
C1 C2 H2 114.8 . . ?
N2 C3 C2 123.2(3) . . ?
N2 C3 C5 119.7(3) . . ?
C2 C3 C5 117.1(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 122.7(3) . . ?
N3 C6 C9 120.4(3) . . ?
C7 C6 C9 116.9(3) . . ?
C8 C7 C6 128.1(3) . . ?
C8 C7 H7 115.9 . . ?
C6 C7 H7 115.9 . . ?
N4 C8 C7 123.8(3) . . ?
N4 C8 C10 119.6(3) . . ?
C7 C8 C10 116.6(3) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 118.6(3) . . ?
C12 C11 N1 121.5(3) . . ?
C16 C11 N1 119.7(3) . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 C17 119.8(3) . . ?
C13 C12 C17 119.1(3) . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 119.8(4) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
N17 C17 C12 178.7(4) . . ?
C26 C21 C22 118.7(3) . . ?
C26 C21 N2 120.0(3) . . ?
C22 C21 N2 120.9(3) . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 C27 120.2(3) . . ?
C23 C22 C27 119.3(3) . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.9(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 120.3(4) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
N27 C27 C22 179.7(4) . . ?
C36 C31 C32 117.6(3) . . ?
C36 C31 N3 120.0(3) . . ?
C32 C31 N3 122.0(3) . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 121.0(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 120.7(4) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C31 C32 C33 120.7(3) . . ?
C31 C32 C37 120.4(3) . . ?
C33 C32 C37 118.9(3) . . ?
N37 C37 C32 179.1(6) . . ?
C46 C41 C42 117.3(3) . . ?
C46 C41 N4 120.2(3) . . ?
C42 C41 N4 122.2(3) . . ?
C41 C42 C47 121.3(4) . . ?
C41 C42 C43 120.3(4) . . ?
C47 C42 C43 118.4(4) . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.1(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 122.0(4) . . ?
C45 C46 H46 119.0 . . ?
C41 C46 H46 119.0 . . ?
N47 C47 C42 175.5(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
N2 Zn1 N1 C1 -16.3(2) . . . . ?
N4 Zn1 N1 C1 -148.3(2) . . . . ?
N3 Zn1 N1 C1 105.1(2) . . . . ?
N2 Zn1 N1 C11 171.5(2) . . . . ?
N4 Zn1 N1 C11 39.5(3) . . . . ?
N3 Zn1 N1 C11 -67.1(2) . . . . ?
N4 Zn1 N2 C3 148.0(2) . . . . ?
N1 Zn1 N2 C3 17.5(3) . . . . ?
N3 Zn1 N2 C3 -98.9(3) . . . . ?
N4 Zn1 N2 C21 -33.0(3) . . . . ?
N1 Zn1 N2 C21 -163.5(2) . . . . ?
N3 Zn1 N2 C21 80.2(2) . . . . ?
N2 Zn1 N3 C6 -165.9(2) . . . . ?
N4 Zn1 N3 C6 -37.7(2) . . . . ?
N1 Zn1 N3 C6 85.5(2) . . . . ?
N2 Zn1 N3 C31 15.5(3) . . . . ?
N4 Zn1 N3 C31 143.7(2) . . . . ?
N1 Zn1 N3 C31 -93.1(2) . . . . ?
N2 Zn1 N4 C8 161.5(2) . . . . ?
N1 Zn1 N4 C8 -78.7(3) . . . . ?
N3 Zn1 N4 C8 36.9(2) . . . . ?
N2 Zn1 N4 C41 -21.6(3) . . . . ?
N1 Zn1 N4 C41 98.2(2) . . . . ?
N3 Zn1 N4 C41 -146.2(2) . . . . ?
C11 N1 C1 C2 179.3(3) . . . . ?
Zn1 N1 C1 C2 7.4(4) . . . . ?
C11 N1 C1 C4 -2.3(4) . . . . ?
Zn1 N1 C1 C4 -174.2(2) . . . . ?
N1 C1 C2 C3 7.1(5) . . . . ?
C4 C1 C2 C3 -171.4(3) . . . . ?
C21 N2 C3 C2 171.3(3) . . . . ?
Zn1 N2 C3 C2 -9.7(4) . . . . ?
C21 N2 C3 C5 -9.4(5) . . . . ?
Zn1 N2 C3 C5 169.6(3) . . . . ?
C1 C2 C3 N2 -6.0(6) . . . . ?
C1 C2 C3 C5 174.7(3) . . . . ?
C31 N3 C6 C7 -163.6(3) . . . . ?
Zn1 N3 C6 C7 17.9(4) . . . . ?
C31 N3 C6 C9 17.6(5) . . . . ?
Zn1 N3 C6 C9 -160.9(3) . . . . ?
N3 C6 C7 C8 16.9(5) . . . . ?
C9 C6 C7 C8 -164.3(3) . . . . ?
C41 N4 C8 C7 166.7(3) . . . . ?
Zn1 N4 C8 C7 -16.5(4) . . . . ?
C41 N4 C8 C10 -14.4(5) . . . . ?
Zn1 N4 C8 C10 162.4(3) . . . . ?
C6 C7 C8 N4 -17.9(5) . . . . ?
C6 C7 C8 C10 163.2(3) . . . . ?
C1 N1 C11 C12 -77.8(4) . . . . ?
Zn1 N1 C11 C12 94.5(3) . . . . ?
C1 N1 C11 C16 107.6(4) . . . . ?
Zn1 N1 C11 C16 -80.2(3) . . . . ?
C16 C11 C12 C13 -1.3(5) . . . . ?
N1 C11 C12 C13 -176.1(3) . . . . ?
C16 C11 C12 C17 177.9(3) . . . . ?
N1 C11 C12 C17 3.2(5) . . . . ?
C11 C12 C13 C14 1.3(5) . . . . ?
C17 C12 C13 C14 -178.0(4) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C13 C14 C15 C16 -0.9(7) . . . . ?
C14 C15 C16 C11 0.8(6) . . . . ?
C12 C11 C16 C15 0.3(5) . . . . ?
N1 C11 C16 C15 175.2(3) . . . . ?
C11 C12 C17 N17 137(18) . . . . ?
C13 C12 C17 N17 -44(18) . . . . ?
C3 N2 C21 C26 115.3(4) . . . . ?
Zn1 N2 C21 C26 -63.8(4) . . . . ?
C3 N2 C21 C22 -72.0(4) . . . . ?
Zn1 N2 C21 C22 108.9(3) . . . . ?
C26 C21 C22 C23 -0.2(5) . . . . ?
N2 C21 C22 C23 -173.0(3) . . . . ?
C26 C21 C22 C27 177.6(3) . . . . ?
N2 C21 C22 C27 4.8(5) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C27 C22 C23 C24 -177.4(4) . . . . ?
C22 C23 C24 C25 -0.5(6) . . . . ?
C23 C24 C25 C26 0.5(7) . . . . ?
C22 C21 C26 C25 0.2(5) . . . . ?
N2 C21 C26 C25 173.0(3) . . . . ?
C24 C25 C26 C21 -0.3(6) . . . . ?
C21 C22 C27 N27 175(100) . . . . ?
C23 C22 C27 N27 -8(100) . . . . ?
C6 N3 C31 C36 -127.5(4) . . . . ?
Zn1 N3 C31 C36 51.0(4) . . . . ?
C6 N3 C31 C32 60.4(4) . . . . ?
Zn1 N3 C31 C32 -121.1(3) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C33 C34 C35 C36 0.5(6) . . . . ?
C34 C35 C36 C31 1.3(6) . . . . ?
C32 C31 C36 C35 -2.9(5) . . . . ?
N3 C31 C36 C35 -175.4(3) . . . . ?
C36 C31 C32 C33 2.8(5) . . . . ?
N3 C31 C32 C33 175.1(3) . . . . ?
C36 C31 C32 C37 -176.6(4) . . . . ?
N3 C31 C32 C37 -4.3(5) . . . . ?
C34 C33 C32 C31 -1.1(6) . . . . ?
C34 C33 C32 C37 178.3(4) . . . . ?
C31 C32 C37 N37 -110(35) . . . . ?
C33 C32 C37 N37 71(35) . . . . ?
C8 N4 C41 C46 114.7(4) . . . . ?
Zn1 N4 C41 C46 -62.0(4) . . . . ?
C8 N4 C41 C42 -71.2(4) . . . . ?
Zn1 N4 C41 C42 112.1(3) . . . . ?
C46 C41 C42 C47 -178.4(4) . . . . ?
N4 C41 C42 C47 7.4(5) . . . . ?
C46 C41 C42 C43 1.0(5) . . . . ?
N4 C41 C42 C43 -173.3(3) . . . . ?
C41 C42 C43 C44 -1.7(6) . . . . ?
C47 C42 C43 C44 177.6(4) . . . . ?
C42 C43 C44 C45 0.6(6) . . . . ?
C43 C44 C45 C46 1.3(6) . . . . ?
C44 C45 C46 C41 -2.1(6) . . . . ?
C42 C41 C46 C45 0.9(5) . . . . ?
N4 C41 C46 C45 175.3(3) . . . . ?
C41 C42 C47 N47 141(6) . . . . ?
C43 C42 C47 N47 -38(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_erk7521
_database_code_depnum_ccdc_archive 'CCDC 1033282'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H56 F10 N6 Zn2'
_chemical_formula_weight         1181.85

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   9.78390(10)
_cell_length_b                   28.2012(3)
_cell_length_c                   20.4432(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3270(10)
_cell_angle_gamma                90.00
_cell_volume                     5639.13(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    11252
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2432
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8508
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30909
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.11
_diffrn_reflns_theta_max         26.37
_reflns_number_total             11342
_reflns_number_gt                8289
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+12.0075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11342
_refine_ls_number_parameters     715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.19070(5) 0.437723(15) 0.19634(2) 0.03705(12) Uani 1 1 d . . .
Zn2 Zn 0.29624(4) 0.221190(15) 0.18582(2) 0.03524(11) Uani 1 1 d . . .
N1 N 0.3857(3) 0.42145(10) 0.18404(15) 0.0364(7) Uani 1 1 d . . .
N2 N 0.2011(3) 0.45368(10) 0.29026(14) 0.0341(7) Uani 1 1 d . . .
N3 N 0.0993(3) 0.23700(10) 0.17878(15) 0.0360(7) Uani 1 1 d . . .
N4 N 0.3007(3) 0.20060(10) 0.27835(14) 0.0333(7) Uani 1 1 d . . .
C1 C 0.4784(4) 0.42829(13) 0.23182(19) 0.0389(9) Uani 1 1 d . . .
C2 C 0.4467(4) 0.44410(13) 0.29445(19) 0.0393(9) Uani 1 1 d . . .
H2 H 0.5224 0.4472 0.3233 0.047 Uiso 1 1 calc R . .
C3 C 0.3202(4) 0.45615(12) 0.32160(18) 0.0370(8) Uani 1 1 d . . .
C4 C 0.6270(4) 0.41898(18) 0.2190(2) 0.0585(12) Uani 1 1 d . . .
H4A H 0.6393 0.3858 0.2080 0.088 Uiso 1 1 calc R . .
H4B H 0.6814 0.4265 0.2579 0.088 Uiso 1 1 calc R . .
H4C H 0.6561 0.4386 0.1830 0.088 Uiso 1 1 calc R . .
C5 C 0.3299(5) 0.47345(16) 0.3918(2) 0.0527(11) Uani 1 1 d . . .
H5A H 0.3603 0.5062 0.3925 0.079 Uiso 1 1 calc R . .
H5B H 0.3948 0.4540 0.4163 0.079 Uiso 1 1 calc R . .
H5C H 0.2408 0.4712 0.4114 0.079 Uiso 1 1 calc R . .
C6 C 0.0150(4) 0.22819(13) 0.22752(19) 0.0380(9) Uani 1 1 d . . .
C7 C 0.0576(4) 0.21060(13) 0.28852(19) 0.0412(9) Uani 1 1 d . . .
H7 H -0.0125 0.2070 0.3188 0.049 Uiso 1 1 calc R . .
C8 C 0.1881(4) 0.19745(13) 0.31197(18) 0.0371(8) Uani 1 1 d . . .
C9 C -0.1361(4) 0.23742(17) 0.2179(2) 0.0553(11) Uani 1 1 d . . .
H9A H -0.1506 0.2706 0.2073 0.083 Uiso 1 1 calc R . .
H9B H -0.1831 0.2297 0.2577 0.083 Uiso 1 1 calc R . .
H9C H -0.1717 0.2179 0.1823 0.083 Uiso 1 1 calc R . .
C10 C 0.1929(5) 0.17899(18) 0.3820(2) 0.0586(12) Uani 1 1 d . . .
H10A H 0.2840 0.1673 0.3926 0.088 Uiso 1 1 calc R . .
H10B H 0.1275 0.1534 0.3863 0.088 Uiso 1 1 calc R . .
H10C H 0.1702 0.2045 0.4118 0.088 Uiso 1 1 calc R . .
C11 C 0.0856(4) 0.47866(13) 0.13257(18) 0.0391(9) Uani 1 1 d . . .
F12 F 0.2746(3) 0.53043(8) 0.12548(14) 0.0628(7) Uani 1 1 d . . .
C12 C 0.1422(4) 0.51985(14) 0.1085(2) 0.0435(9) Uani 1 1 d . . .
F13 F 0.1369(3) 0.59207(9) 0.04938(15) 0.0721(8) Uani 1 1 d . . .
C13 C 0.0746(5) 0.55246(14) 0.0702(2) 0.0477(10) Uani 1 1 d . . .
F14 F -0.1295(3) 0.57598(9) 0.01614(13) 0.0673(8) Uani 1 1 d . . .
C14 C -0.0599(5) 0.54451(15) 0.0533(2) 0.0475(10) Uani 1 1 d . . .
F15 F -0.2537(3) 0.49539(10) 0.05674(15) 0.0724(8) Uani 1 1 d . . .
C15 C -0.1225(4) 0.50387(15) 0.0744(2) 0.0480(10) Uani 1 1 d . . .
F16 F -0.1156(2) 0.43262(9) 0.13122(14) 0.0634(7) Uani 1 1 d . . .
C16 C -0.0481(4) 0.47216(14) 0.1127(2) 0.0443(10) Uani 1 1 d . . .
C21 C 0.3937(4) 0.18294(13) 0.11861(18) 0.0382(9) Uani 1 1 d . . .
F22 F 0.5936(3) 0.22949(9) 0.11490(15) 0.0680(8) Uani 1 1 d . . .
C22 C 0.5239(4) 0.19004(15) 0.0963(2) 0.0466(10) Uani 1 1 d . . .
F23 F 0.7173(3) 0.16786(11) 0.03559(17) 0.0853(10) Uani 1 1 d . . .
C23 C 0.5908(5) 0.15905(17) 0.0561(2) 0.0546(11) Uani 1 1 d . . .
F24 F 0.5892(3) 0.08763(11) -0.00360(15) 0.0823(9) Uani 1 1 d . . .
C24 C 0.5248(5) 0.11847(16) 0.0356(2) 0.0532(11) Uani 1 1 d . . .
F25 F 0.3320(3) 0.06908(9) 0.03750(13) 0.0707(8) Uani 1 1 d . . .
C25 C 0.3953(5) 0.10973(15) 0.0555(2) 0.0485(10) Uani 1 1 d . . .
F26 F 0.2056(2) 0.13080(8) 0.11487(13) 0.0562(6) Uani 1 1 d . . .
C26 C 0.3336(4) 0.14189(14) 0.09584(19) 0.0412(9) Uani 1 1 d . . .
C31 C 0.4273(4) 0.40766(13) 0.12123(19) 0.0388(9) Uani 1 1 d . . .
C32 C 0.4362(4) 0.36016(14) 0.1028(2) 0.0444(10) Uani 1 1 d . . .
C33 C 0.4747(5) 0.34710(17) 0.0400(2) 0.0605(13) Uani 1 1 d . . .
H33 H 0.4798 0.3148 0.0289 0.073 Uiso 1 1 calc R . .
C34 C 0.5051(5) 0.38086(17) -0.0055(2) 0.0633(13) Uani 1 1 d . . .
H34 H 0.5314 0.3721 -0.0477 0.076 Uiso 1 1 calc R . .
C35 C 0.4963(5) 0.42807(17) 0.0120(2) 0.0636(13) Uani 1 1 d . . .
H35 H 0.5159 0.4517 -0.0189 0.076 Uiso 1 1 calc R . .
C36 C 0.4591(5) 0.44106(15) 0.0742(2) 0.0534(11) Uani 1 1 d . . .
H36 H 0.4551 0.4734 0.0849 0.064 Uiso 1 1 calc R . .
C37 C 0.4030(4) 0.32296(15) 0.1475(2) 0.0464(10) Uani 1 1 d . . .
N37 N 0.3788(4) 0.29049(12) 0.17860(18) 0.0515(9) Uani 1 1 d . . .
C41 C 0.0426(4) 0.25340(13) 0.11849(18) 0.0369(8) Uani 1 1 d . . .
C42 C 0.0264(4) 0.30229(13) 0.10604(19) 0.0417(9) Uani 1 1 d . . .
C43 C -0.0317(5) 0.31819(16) 0.0471(2) 0.0564(12) Uani 1 1 d . . .
H43 H -0.0434 0.3509 0.0398 0.068 Uiso 1 1 calc R . .
C44 C -0.0719(5) 0.28651(17) -0.0001(2) 0.0607(13) Uani 1 1 d . . .
H44 H -0.1124 0.2972 -0.0396 0.073 Uiso 1 1 calc R . .
C45 C -0.0524(5) 0.23850(17) 0.0108(2) 0.0583(12) Uani 1 1 d . . .
H45 H -0.0783 0.2166 -0.0219 0.070 Uiso 1 1 calc R . .
C46 C 0.0044(4) 0.22252(15) 0.0686(2) 0.0484(10) Uani 1 1 d . . .
H46 H 0.0178 0.1898 0.0745 0.058 Uiso 1 1 calc R . .
N47 N 0.1040(4) 0.36837(12) 0.18457(18) 0.0493(9) Uani 1 1 d . . .
C47 C 0.0702(4) 0.33751(14) 0.1528(2) 0.0426(9) Uani 1 1 d . . .
C51 C 0.0768(4) 0.46444(13) 0.32333(18) 0.0382(9) Uani 1 1 d . . .
C52 C 0.0245(4) 0.51083(14) 0.3236(2) 0.0473(10) Uani 1 1 d . . .
C53 C -0.0992(5) 0.51905(17) 0.3534(3) 0.0631(13) Uani 1 1 d . . .
H53 H -0.1357 0.5499 0.3534 0.076 Uiso 1 1 calc R . .
C54 C -0.1699(5) 0.48272(18) 0.3830(3) 0.0703(15) Uani 1 1 d . . .
H54 H -0.2532 0.4890 0.4033 0.084 Uiso 1 1 calc R . .
C55 C -0.1182(5) 0.43756(17) 0.3826(2) 0.0605(12) Uani 1 1 d . . .
H55 H -0.1667 0.4131 0.4029 0.073 Uiso 1 1 calc R . .
C56 C 0.0045(4) 0.42731(14) 0.3528(2) 0.0459(10) Uani 1 1 d . . .
C57 C 0.0985(5) 0.55256(14) 0.2937(2) 0.0529(11) Uani 1 1 d . . .
H57 H 0.1797 0.5401 0.2714 0.063 Uiso 1 1 calc R . .
C58 C 0.0098(5) 0.57861(16) 0.2429(3) 0.0676(14) Uani 1 1 d . . .
H58A H -0.0274 0.5560 0.2115 0.101 Uiso 1 1 calc R . .
H58B H 0.0650 0.6018 0.2203 0.101 Uiso 1 1 calc R . .
H58C H -0.0644 0.5946 0.2645 0.101 Uiso 1 1 calc R . .
C59 C 0.1484(6) 0.58774(17) 0.3459(3) 0.0775(16) Uani 1 1 d . . .
H59A H 0.0705 0.6010 0.3680 0.116 Uiso 1 1 calc R . .
H59B H 0.1991 0.6130 0.3254 0.116 Uiso 1 1 calc R . .
H59C H 0.2073 0.5715 0.3775 0.116 Uiso 1 1 calc R . .
C60 C 0.0594(5) 0.37692(15) 0.3550(3) 0.0596(12) Uani 1 1 d . . .
H60 H 0.1368 0.3750 0.3248 0.072 Uiso 1 1 calc R . .
C61 C -0.0467(6) 0.34071(17) 0.3330(3) 0.0771(16) Uani 1 1 d . . .
H61A H -0.1197 0.3397 0.3643 0.116 Uiso 1 1 calc R . .
H61B H -0.0043 0.3097 0.3304 0.116 Uiso 1 1 calc R . .
H61C H -0.0839 0.3496 0.2904 0.116 Uiso 1 1 calc R . .
C62 C 0.1135(7) 0.3648(2) 0.4236(3) 0.102(2) Uani 1 1 d . . .
H62A H 0.1922 0.3845 0.4342 0.154 Uiso 1 1 calc R . .
H62B H 0.1401 0.3317 0.4252 0.154 Uiso 1 1 calc R . .
H62C H 0.0426 0.3705 0.4551 0.154 Uiso 1 1 calc R . .
C71 C 0.4320(4) 0.18819(13) 0.30675(17) 0.0351(8) Uani 1 1 d . . .
C72 C 0.5084(4) 0.22320(14) 0.34010(18) 0.0404(9) Uani 1 1 d . . .
C73 C 0.6388(4) 0.21165(15) 0.3631(2) 0.0490(10) Uani 1 1 d . . .
H73 H 0.6905 0.2345 0.3862 0.059 Uiso 1 1 calc R . .
C74 C 0.6943(4) 0.16710(15) 0.3529(2) 0.0477(10) Uani 1 1 d . . .
H74 H 0.7835 0.1601 0.3681 0.057 Uiso 1 1 calc R . .
C75 C 0.6181(4) 0.13329(14) 0.32033(19) 0.0433(9) Uani 1 1 d . . .
H75 H 0.6560 0.1031 0.3137 0.052 Uiso 1 1 calc R . .
C76 C 0.4865(4) 0.14259(13) 0.29688(17) 0.0355(8) Uani 1 1 d . . .
C77 C 0.4540(5) 0.27256(15) 0.3522(2) 0.0614(13) Uani 1 1 d . . .
H77 H 0.3650 0.2757 0.3286 0.074 Uiso 1 1 calc R . .
C78 C 0.5486(6) 0.31090(18) 0.3274(4) 0.099(2) Uani 1 1 d . . .
H78A H 0.6333 0.3106 0.3530 0.149 Uiso 1 1 calc R . .
H78B H 0.5050 0.3416 0.3315 0.149 Uiso 1 1 calc R . .
H78C H 0.5680 0.3050 0.2818 0.149 Uiso 1 1 calc R . .
C79 C 0.4293(7) 0.2793(2) 0.4261(3) 0.106(2) Uani 1 1 d . . .
H79A H 0.5142 0.2742 0.4506 0.158 Uiso 1 1 calc R . .
H79B H 0.3613 0.2568 0.4402 0.158 Uiso 1 1 calc R . .
H79C H 0.3971 0.3113 0.4339 0.158 Uiso 1 1 calc R . .
C80 C 0.4043(4) 0.10278(13) 0.2649(2) 0.0438(9) Uani 1 1 d . . .
H80 H 0.3230 0.1168 0.2427 0.053 Uiso 1 1 calc R . .
C81 C 0.4857(5) 0.07565(15) 0.2141(2) 0.0586(12) Uani 1 1 d . . .
H81A H 0.5260 0.0979 0.1839 0.088 Uiso 1 1 calc R . .
H81B H 0.4252 0.0543 0.1901 0.088 Uiso 1 1 calc R . .
H81C H 0.5576 0.0575 0.2360 0.088 Uiso 1 1 calc R . .
C82 C 0.3550(5) 0.06778(17) 0.3170(2) 0.0658(13) Uani 1 1 d . . .
H82A H 0.4334 0.0540 0.3398 0.099 Uiso 1 1 calc R . .
H82B H 0.3017 0.0428 0.2960 0.099 Uiso 1 1 calc R . .
H82C H 0.2988 0.0844 0.3480 0.099 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.972(3) . ?
Zn1 N1 1.984(3) . ?
Zn1 C11 2.007(4) . ?
Zn1 N47 2.143(3) . ?
Zn2 N4 1.978(3) . ?
Zn2 N3 1.980(3) . ?
Zn2 C21 2.006(4) . ?
Zn2 N37 2.121(3) . ?
N1 C1 1.331(5) . ?
N1 C31 1.411(5) . ?
N2 C3 1.319(5) . ?
N2 C51 1.437(5) . ?
N3 C6 1.331(5) . ?
N3 C41 1.417(4) . ?
N4 C8 1.315(5) . ?
N4 C71 1.441(4) . ?
C1 C2 1.397(5) . ?
C1 C4 1.507(5) . ?
C2 C3 1.409(5) . ?
C2 H2 0.9400 . ?
C3 C5 1.516(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.397(5) . ?
C6 C9 1.510(5) . ?
C7 C8 1.403(5) . ?
C7 H7 0.9400 . ?
C8 C10 1.524(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C16 1.373(5) . ?
C11 C12 1.382(5) . ?
F12 C12 1.367(4) . ?
C12 C13 1.368(5) . ?
F13 C13 1.346(5) . ?
C13 C14 1.372(6) . ?
F14 C14 1.343(4) . ?
C14 C15 1.373(6) . ?
F15 C15 1.347(5) . ?
C15 C16 1.385(6) . ?
F16 C16 1.355(4) . ?
C21 C26 1.375(5) . ?
C21 C22 1.377(5) . ?
F22 C22 1.355(5) . ?
C22 C23 1.375(6) . ?
F23 C23 1.339(5) . ?
C23 C24 1.375(6) . ?
F24 C24 1.349(5) . ?
C24 C25 1.362(6) . ?
F25 C25 1.350(5) . ?
C25 C26 1.375(6) . ?
F26 C26 1.357(4) . ?
C31 C36 1.387(5) . ?
C31 C32 1.395(5) . ?
C32 C33 1.395(6) . ?
C32 C37 1.434(6) . ?
C33 C34 1.369(6) . ?
C33 H33 0.9400 . ?
C34 C35 1.382(6) . ?
C34 H34 0.9400 . ?
C35 C36 1.380(6) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 N37 1.143(5) . ?
C41 C46 1.386(5) . ?
C41 C42 1.410(5) . ?
C42 C43 1.394(5) . ?
C42 C47 1.437(5) . ?
C43 C44 1.366(6) . ?
C43 H43 0.9400 . ?
C44 C45 1.385(6) . ?
C44 H44 0.9400 . ?
C45 C46 1.370(6) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
N47 C47 1.131(5) . ?
C51 C52 1.405(5) . ?
C51 C56 1.408(5) . ?
C52 C53 1.387(6) . ?
C52 C57 1.518(6) . ?
C53 C54 1.383(6) . ?
C53 H53 0.9400 . ?
C54 C55 1.370(6) . ?
C54 H54 0.9400 . ?
C55 C56 1.388(6) . ?
C55 H55 0.9400 . ?
C56 C60 1.520(6) . ?
C57 C58 1.528(6) . ?
C57 C59 1.529(6) . ?
C57 H57 0.9900 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 C61 1.517(7) . ?
C60 C62 1.526(7) . ?
C60 H60 0.9900 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C71 C72 1.405(5) . ?
C71 C76 1.408(5) . ?
C72 C73 1.389(5) . ?
C72 C77 1.512(6) . ?
C73 C74 1.387(6) . ?
C73 H73 0.9400 . ?
C74 C75 1.373(6) . ?
C74 H74 0.9400 . ?
C75 C76 1.389(5) . ?
C75 H75 0.9400 . ?
C76 C80 1.519(5) . ?
C77 C78 1.518(7) . ?
C77 C79 1.548(7) . ?
C77 H77 0.9900 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C80 C81 1.530(6) . ?
C80 C82 1.537(6) . ?
C80 H80 0.9900 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 98.52(13) . . ?
N2 Zn1 C11 121.00(14) . . ?
N1 Zn1 C11 122.05(14) . . ?
N2 Zn1 N47 109.20(13) . . ?
N1 Zn1 N47 98.86(13) . . ?
C11 Zn1 N47 104.87(15) . . ?
N4 Zn2 N3 97.79(13) . . ?
N4 Zn2 C21 119.80(13) . . ?
N3 Zn2 C21 123.29(14) . . ?
N4 Zn2 N37 109.69(13) . . ?
N3 Zn2 N37 99.15(13) . . ?
C21 Zn2 N37 105.07(15) . . ?
C1 N1 C31 120.1(3) . . ?
C1 N1 Zn1 120.9(3) . . ?
C31 N1 Zn1 118.5(2) . . ?
C3 N2 C51 120.5(3) . . ?
C3 N2 Zn1 120.7(3) . . ?
C51 N2 Zn1 118.8(2) . . ?
C6 N3 C41 118.4(3) . . ?
C6 N3 Zn2 121.5(2) . . ?
C41 N3 Zn2 119.8(2) . . ?
C8 N4 C71 121.5(3) . . ?
C8 N4 Zn2 121.3(2) . . ?
C71 N4 Zn2 117.2(2) . . ?
N1 C1 C2 123.8(4) . . ?
N1 C1 C4 119.4(4) . . ?
C2 C1 C4 116.7(4) . . ?
C1 C2 C3 130.8(4) . . ?
C1 C2 H2 114.6 . . ?
C3 C2 H2 114.6 . . ?
N2 C3 C2 124.8(3) . . ?
N2 C3 C5 120.8(4) . . ?
C2 C3 C5 114.5(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 123.9(3) . . ?
N3 C6 C9 119.4(3) . . ?
C7 C6 C9 116.7(4) . . ?
C6 C7 C8 130.5(4) . . ?
C6 C7 H7 114.8 . . ?
C8 C7 H7 114.8 . . ?
N4 C8 C7 124.8(3) . . ?
N4 C8 C10 120.4(3) . . ?
C7 C8 C10 114.8(3) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 113.2(4) . . ?
C16 C11 Zn1 125.8(3) . . ?
C12 C11 Zn1 120.7(3) . . ?
F12 C12 C13 116.2(4) . . ?
F12 C12 C11 118.6(4) . . ?
C13 C12 C11 125.2(4) . . ?
F13 C13 C12 121.5(4) . . ?
F13 C13 C14 119.6(4) . . ?
C12 C13 C14 118.8(4) . . ?
F14 C14 C13 120.3(4) . . ?
F14 C14 C15 120.4(4) . . ?
C13 C14 C15 119.3(4) . . ?
F15 C15 C14 119.5(4) . . ?
F15 C15 C16 121.5(4) . . ?
C14 C15 C16 119.0(4) . . ?
F16 C16 C11 119.7(4) . . ?
F16 C16 C15 115.8(4) . . ?
C11 C16 C15 124.5(4) . . ?
C26 C21 C22 113.7(4) . . ?
C26 C21 Zn2 118.6(3) . . ?
C22 C21 Zn2 127.4(3) . . ?
F22 C22 C23 116.5(4) . . ?
F22 C22 C21 119.3(4) . . ?
C23 C22 C21 124.2(4) . . ?
F23 C23 C24 119.3(4) . . ?
F23 C23 C22 121.7(4) . . ?
C24 C23 C22 119.0(4) . . ?
F24 C24 C25 120.7(4) . . ?
F24 C24 C23 119.7(4) . . ?
C25 C24 C23 119.6(4) . . ?
F25 C25 C24 119.8(4) . . ?
F25 C25 C26 121.2(4) . . ?
C24 C25 C26 118.9(4) . . ?
F26 C26 C21 119.2(4) . . ?
F26 C26 C25 116.2(4) . . ?
C21 C26 C25 124.6(4) . . ?
C36 C31 C32 116.6(4) . . ?
C36 C31 N1 121.2(3) . . ?
C32 C31 N1 122.1(3) . . ?
C33 C32 C31 121.5(4) . . ?
C33 C32 C37 117.6(4) . . ?
C31 C32 C37 120.9(4) . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 118.6(4) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C31 121.8(4) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
N37 C37 C32 173.8(4) . . ?
C37 N37 Zn2 149.4(4) . . ?
C46 C41 C42 117.0(3) . . ?
C46 C41 N3 121.9(3) . . ?
C42 C41 N3 121.1(3) . . ?
C43 C42 C41 120.8(4) . . ?
C43 C42 C47 117.5(4) . . ?
C41 C42 C47 121.7(3) . . ?
C44 C43 C42 120.3(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.3(4) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 120.8(4) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C41 121.7(4) . . ?
C45 C46 H46 119.2 . . ?
C41 C46 H46 119.2 . . ?
C47 N47 Zn1 151.2(4) . . ?
N47 C47 C42 173.1(4) . . ?
C52 C51 C56 120.3(4) . . ?
C52 C51 N2 120.7(3) . . ?
C56 C51 N2 118.9(3) . . ?
C53 C52 C51 118.7(4) . . ?
C53 C52 C57 118.5(4) . . ?
C51 C52 C57 122.9(4) . . ?
C54 C53 C52 121.2(4) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C55 C54 C53 119.9(4) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 121.2(4) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C51 118.8(4) . . ?
C55 C56 C60 119.4(4) . . ?
C51 C56 C60 121.8(4) . . ?
C52 C57 C58 112.2(4) . . ?
C52 C57 C59 111.7(4) . . ?
C58 C57 C59 109.3(4) . . ?
C52 C57 H57 107.8 . . ?
C58 C57 H57 107.8 . . ?
C59 C57 H57 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C56 112.4(4) . . ?
C61 C60 C62 110.0(4) . . ?
C56 C60 C62 110.6(4) . . ?
C61 C60 H60 107.9 . . ?
C56 C60 H60 107.9 . . ?
C62 C60 H60 107.9 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C72 C71 C76 120.8(3) . . ?
C72 C71 N4 118.9(3) . . ?
C76 C71 N4 120.1(3) . . ?
C73 C72 C71 118.3(4) . . ?
C73 C72 C77 119.0(4) . . ?
C71 C72 C77 122.8(4) . . ?
C74 C73 C72 121.4(4) . . ?
C74 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C75 C74 C73 119.5(4) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 H74 120.3 . . ?
C74 C75 C76 121.7(4) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 H75 119.2 . . ?
C75 C76 C71 118.3(3) . . ?
C75 C76 C80 119.1(3) . . ?
C71 C76 C80 122.6(3) . . ?
C72 C77 C78 112.4(4) . . ?
C72 C77 C79 109.7(4) . . ?
C78 C77 C79 110.4(5) . . ?
C72 C77 H77 108.1 . . ?
C78 C77 H77 108.1 . . ?
C79 C77 H77 108.1 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C76 C80 C81 112.5(4) . . ?
C76 C80 C82 110.4(3) . . ?
C81 C80 C82 109.0(4) . . ?
C76 C80 H80 108.3 . . ?
C81 C80 H80 108.3 . . ?
C82 C80 H80 108.3 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zn1 N1 C1 -6.8(3) . . . . ?
C11 Zn1 N1 C1 128.3(3) . . . . ?
N47 Zn1 N1 C1 -117.9(3) . . . . ?
N2 Zn1 N1 C31 -179.5(3) . . . . ?
C11 Zn1 N1 C31 -44.4(3) . . . . ?
N47 Zn1 N1 C31 69.4(3) . . . . ?
N1 Zn1 N2 C3 7.5(3) . . . . ?
C11 Zn1 N2 C3 -128.2(3) . . . . ?
N47 Zn1 N2 C3 110.0(3) . . . . ?
N1 Zn1 N2 C51 -175.0(3) . . . . ?
C11 Zn1 N2 C51 49.3(3) . . . . ?
N47 Zn1 N2 C51 -72.4(3) . . . . ?
N4 Zn2 N3 C6 -5.7(3) . . . . ?
C21 Zn2 N3 C6 128.0(3) . . . . ?
N37 Zn2 N3 C6 -117.2(3) . . . . ?
N4 Zn2 N3 C41 -178.9(3) . . . . ?
C21 Zn2 N3 C41 -45.3(3) . . . . ?
N37 Zn2 N3 C41 69.6(3) . . . . ?
N3 Zn2 N4 C8 5.3(3) . . . . ?
C21 Zn2 N4 C8 -130.4(3) . . . . ?
N37 Zn2 N4 C8 108.0(3) . . . . ?
N3 Zn2 N4 C71 -176.1(2) . . . . ?
C21 Zn2 N4 C71 48.1(3) . . . . ?
N37 Zn2 N4 C71 -73.4(3) . . . . ?
C31 N1 C1 C2 176.9(3) . . . . ?
Zn1 N1 C1 C2 4.3(5) . . . . ?
C31 N1 C1 C4 -2.8(5) . . . . ?
Zn1 N1 C1 C4 -175.4(3) . . . . ?
N1 C1 C2 C3 -0.2(7) . . . . ?
C4 C1 C2 C3 179.5(4) . . . . ?
C51 N2 C3 C2 176.8(3) . . . . ?
Zn1 N2 C3 C2 -5.7(5) . . . . ?
C51 N2 C3 C5 -4.0(5) . . . . ?
Zn1 N2 C3 C5 173.4(3) . . . . ?
C1 C2 C3 N2 1.1(7) . . . . ?
C1 C2 C3 C5 -178.1(4) . . . . ?
C41 N3 C6 C7 178.0(4) . . . . ?
Zn2 N3 C6 C7 4.7(5) . . . . ?
C41 N3 C6 C9 -2.0(5) . . . . ?
Zn2 N3 C6 C9 -175.3(3) . . . . ?
N3 C6 C7 C8 -1.9(7) . . . . ?
C9 C6 C7 C8 178.1(4) . . . . ?
C71 N4 C8 C7 177.4(3) . . . . ?
Zn2 N4 C8 C7 -4.1(5) . . . . ?
C71 N4 C8 C10 -1.8(5) . . . . ?
Zn2 N4 C8 C10 176.7(3) . . . . ?
C6 C7 C8 N4 1.5(7) . . . . ?
C6 C7 C8 C10 -179.2(4) . . . . ?
N2 Zn1 C11 C16 -93.6(4) . . . . ?
N1 Zn1 C11 C16 140.9(3) . . . . ?
N47 Zn1 C11 C16 30.2(4) . . . . ?
N2 Zn1 C11 C12 80.6(3) . . . . ?
N1 Zn1 C11 C12 -44.9(4) . . . . ?
N47 Zn1 C11 C12 -155.6(3) . . . . ?
C16 C11 C12 F12 179.4(3) . . . . ?
Zn1 C11 C12 F12 4.5(5) . . . . ?
C16 C11 C12 C13 1.7(6) . . . . ?
Zn1 C11 C12 C13 -173.2(3) . . . . ?
F12 C12 C13 F13 1.4(6) . . . . ?
C11 C12 C13 F13 179.2(4) . . . . ?
F12 C12 C13 C14 -178.0(4) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
F13 C13 C14 F14 0.1(6) . . . . ?
C12 C13 C14 F14 179.5(4) . . . . ?
F13 C13 C14 C15 179.6(4) . . . . ?
C12 C13 C14 C15 -1.0(6) . . . . ?
F14 C14 C15 F15 1.0(6) . . . . ?
C13 C14 C15 F15 -178.5(4) . . . . ?
F14 C14 C15 C16 -179.9(4) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
C12 C11 C16 F16 178.3(3) . . . . ?
Zn1 C11 C16 F16 -7.1(6) . . . . ?
C12 C11 C16 C15 -2.1(6) . . . . ?
Zn1 C11 C16 C15 172.5(3) . . . . ?
F15 C15 C16 F16 -0.2(6) . . . . ?
C14 C15 C16 F16 -179.3(4) . . . . ?
F15 C15 C16 C11 -179.8(4) . . . . ?
C14 C15 C16 C11 1.1(7) . . . . ?
N4 Zn2 C21 C26 77.8(3) . . . . ?
N3 Zn2 C21 C26 -46.5(3) . . . . ?
N37 Zn2 C21 C26 -158.4(3) . . . . ?
N4 Zn2 C21 C22 -94.8(4) . . . . ?
N3 Zn2 C21 C22 140.9(3) . . . . ?
N37 Zn2 C21 C22 29.0(4) . . . . ?
C26 C21 C22 F22 179.5(3) . . . . ?
Zn2 C21 C22 F22 -7.6(6) . . . . ?
C26 C21 C22 C23 -1.4(6) . . . . ?
Zn2 C21 C22 C23 171.6(3) . . . . ?
F22 C22 C23 F23 -1.2(6) . . . . ?
C21 C22 C23 F23 179.7(4) . . . . ?
F22 C22 C23 C24 -179.9(4) . . . . ?
C21 C22 C23 C24 0.9(7) . . . . ?
F23 C23 C24 F24 1.4(7) . . . . ?
C22 C23 C24 F24 -179.8(4) . . . . ?
F23 C23 C24 C25 -178.9(4) . . . . ?
C22 C23 C24 C25 -0.1(7) . . . . ?
F24 C24 C25 F25 2.1(6) . . . . ?
C23 C24 C25 F25 -177.5(4) . . . . ?
F24 C24 C25 C26 179.6(4) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C22 C21 C26 F26 179.5(3) . . . . ?
Zn2 C21 C26 F26 5.9(5) . . . . ?
C22 C21 C26 C25 1.1(6) . . . . ?
Zn2 C21 C26 C25 -172.5(3) . . . . ?
F25 C25 C26 F26 -1.5(6) . . . . ?
C24 C25 C26 F26 -178.9(4) . . . . ?
F25 C25 C26 C21 176.9(4) . . . . ?
C24 C25 C26 C21 -0.4(6) . . . . ?
C1 N1 C31 C36 -89.3(5) . . . . ?
Zn1 N1 C31 C36 83.5(4) . . . . ?
C1 N1 C31 C32 92.0(5) . . . . ?
Zn1 N1 C31 C32 -95.3(4) . . . . ?
C36 C31 C32 C33 -0.2(7) . . . . ?
N1 C31 C32 C33 178.6(4) . . . . ?
C36 C31 C32 C37 -178.8(4) . . . . ?
N1 C31 C32 C37 0.0(6) . . . . ?
C31 C32 C33 C34 0.0(8) . . . . ?
C37 C32 C33 C34 178.7(5) . . . . ?
C32 C33 C34 C35 -0.2(8) . . . . ?
C33 C34 C35 C36 0.7(8) . . . . ?
C34 C35 C36 C31 -0.9(8) . . . . ?
C32 C31 C36 C35 0.6(7) . . . . ?
N1 C31 C36 C35 -178.2(4) . . . . ?
C33 C32 C37 N37 -1(5) . . . . ?
C31 C32 C37 N37 178(4) . . . . ?
C32 C37 N37 Zn2 -35(5) . . . . ?
N4 Zn2 N37 C37 -175.1(7) . . . . ?
N3 Zn2 N37 C37 -73.3(7) . . . . ?
C21 Zn2 N37 C37 54.9(7) . . . . ?
C6 N3 C41 C46 -91.7(5) . . . . ?
Zn2 N3 C41 C46 81.8(4) . . . . ?
C6 N3 C41 C42 90.2(5) . . . . ?
Zn2 N3 C41 C42 -96.3(4) . . . . ?
C46 C41 C42 C43 3.0(6) . . . . ?
N3 C41 C42 C43 -178.8(4) . . . . ?
C46 C41 C42 C47 -176.3(4) . . . . ?
N3 C41 C42 C47 1.9(6) . . . . ?
C41 C42 C43 C44 -1.1(7) . . . . ?
C47 C42 C43 C44 178.2(4) . . . . ?
C42 C43 C44 C45 -1.0(8) . . . . ?
C43 C44 C45 C46 1.1(8) . . . . ?
C44 C45 C46 C41 0.9(8) . . . . ?
C42 C41 C46 C45 -2.9(7) . . . . ?
N3 C41 C46 C45 178.9(4) . . . . ?
N2 Zn1 N47 C47 -178.1(7) . . . . ?
N1 Zn1 N47 C47 -75.8(7) . . . . ?
C11 Zn1 N47 C47 50.8(7) . . . . ?
Zn1 N47 C47 C42 -21(4) . . . . ?
C43 C42 C47 N47 -17(4) . . . . ?
C41 C42 C47 N47 162(4) . . . . ?
C3 N2 C51 C52 90.5(5) . . . . ?
Zn1 N2 C51 C52 -87.0(4) . . . . ?
C3 N2 C51 C56 -92.5(4) . . . . ?
Zn1 N2 C51 C56 90.0(4) . . . . ?
C56 C51 C52 C53 -0.1(6) . . . . ?
N2 C51 C52 C53 176.8(4) . . . . ?
C56 C51 C52 C57 178.9(4) . . . . ?
N2 C51 C52 C57 -4.1(6) . . . . ?
C51 C52 C53 C54 0.8(8) . . . . ?
C57 C52 C53 C54 -178.3(5) . . . . ?
C52 C53 C54 C55 -0.6(9) . . . . ?
C53 C54 C55 C56 -0.1(9) . . . . ?
C54 C55 C56 C51 0.8(7) . . . . ?
C54 C55 C56 C60 178.6(5) . . . . ?
C52 C51 C56 C55 -0.6(6) . . . . ?
N2 C51 C56 C55 -177.6(4) . . . . ?
C52 C51 C56 C60 -178.4(4) . . . . ?
N2 C51 C56 C60 4.6(6) . . . . ?
C53 C52 C57 C58 -56.4(6) . . . . ?
C51 C52 C57 C58 124.5(4) . . . . ?
C53 C52 C57 C59 66.7(6) . . . . ?
C51 C52 C57 C59 -112.3(5) . . . . ?
C55 C56 C60 C61 50.8(6) . . . . ?
C51 C56 C60 C61 -131.5(4) . . . . ?
C55 C56 C60 C62 -72.6(6) . . . . ?
C51 C56 C60 C62 105.2(5) . . . . ?
C8 N4 C71 C72 -88.7(4) . . . . ?
Zn2 N4 C71 C72 92.7(4) . . . . ?
C8 N4 C71 C76 95.9(4) . . . . ?
Zn2 N4 C71 C76 -82.7(4) . . . . ?
C76 C71 C72 C73 -0.1(6) . . . . ?
N4 C71 C72 C73 -175.5(3) . . . . ?
C76 C71 C72 C77 -179.7(4) . . . . ?
N4 C71 C72 C77 5.0(6) . . . . ?
C71 C72 C73 C74 1.1(6) . . . . ?
C77 C72 C73 C74 -179.3(4) . . . . ?
C72 C73 C74 C75 -1.2(6) . . . . ?
C73 C74 C75 C76 0.4(6) . . . . ?
C74 C75 C76 C71 0.5(6) . . . . ?
C74 C75 C76 C80 -176.3(4) . . . . ?
C72 C71 C76 C75 -0.7(5) . . . . ?
N4 C71 C76 C75 174.6(3) . . . . ?
C72 C71 C76 C80 176.0(3) . . . . ?
N4 C71 C76 C80 -8.7(5) . . . . ?
C73 C72 C77 C78 54.7(6) . . . . ?
C71 C72 C77 C78 -125.7(5) . . . . ?
C73 C72 C77 C79 -68.5(6) . . . . ?
C71 C72 C77 C79 111.1(5) . . . . ?
C75 C76 C80 C81 -48.1(5) . . . . ?
C71 C76 C80 C81 135.2(4) . . . . ?
C75 C76 C80 C82 74.0(5) . . . . ?
C71 C76 C80 C82 -102.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.068
#=============================================================================
#  end of cif data for "erk7521" 
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
