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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1431919'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H54 N4 O18 Si2 Zn3'
_chemical_formula_weight         1611.56

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'
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                   10.2549(12)
_cell_length_b                   11.3783(13)
_cell_length_c                   16.1872(18)
_cell_angle_alpha                72.094(3)
_cell_angle_beta                 76.795(3)
_cell_angle_gamma                86.411(3)
_cell_volume                     1749.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11150
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.15
_reflns_number_total             6924
_reflns_number_gt                4316
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0950P)²+0.6489P] 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         6924
_refine_ls_number_parameters     468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1907
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 1.0000 0.5000 0.0300(2) Uani 1 2 d S . .
Zn2 Zn 0.32443(6) 1.25125(6) 0.46653(4) 0.0336(2) Uani 1 1 d . . .
Si1 Si 0.78432(16) 0.64328(15) 0.10252(9) 0.0344(4) Uani 1 1 d . . .
N1 N 0.1119(5) 1.2100(5) 0.5044(4) 0.0513(14) Uani 1 1 d . . .
N2 N 0.2429(5) 1.4161(5) 0.3966(3) 0.0426(12) Uani 1 1 d . . .
O1 O 0.6630(4) 0.7408(4) 0.4164(3) 0.0492(11) Uani 1 1 d . . .
O2 O 0.5274(5) 0.9029(4) 0.4025(3) 0.0551(12) Uani 1 1 d . . .
O3 O 0.6313(4) 0.1304(4) 0.4124(3) 0.0441(10) Uani 1 1 d . . .
O4 O 0.5125(4) 0.3044(3) 0.3944(3) 0.0434(10) Uani 1 1 d . . .
O5 O 0.6135(6) 0.7771(5) -0.2734(3) 0.0799(17) Uani 1 1 d . . .
H5A H 0.6056 0.8430 -0.3109 0.120 Uiso 1 1 calc R . .
O6 O 0.7422(6) 0.8907(5) -0.2358(3) 0.0702(14) Uani 1 1 d . . .
O7 O 1.0190(17) 0.9335(15) 0.2225(12) 0.120(8) Uiso 0.457(19) 1 d P . .
O8 O 1.1895(18) 0.9984(15) 0.1297(13) 0.176(7) Uiso 0.680(13) 1 d P . .
O8' O 1.2663(14) 1.0196(12) 0.0516(9) 0.051(5) Uiso 0.320(13) 1 d P . .
O9 O 0.3496(3) 1.0915(3) 0.4402(2) 0.0244(7) Uani 1 1 d . . .
C1 C 0.5901(6) 0.8209(5) 0.3750(4) 0.0366(13) Uani 1 1 d . . .
C2 C 0.5796(6) 0.8146(5) 0.2844(4) 0.0376(13) Uani 1 1 d . . .
C3 C 0.6553(6) 0.7338(5) 0.2460(3) 0.0367(13) Uani 1 1 d . . .
H3 H 0.7092 0.6781 0.2783 0.044 Uiso 1 1 calc R . .
C4 C 0.6545(6) 0.7319(5) 0.1604(3) 0.0357(13) Uani 1 1 d . . .
C5 C 0.5677(7) 0.8131(6) 0.1171(4) 0.0511(17) Uani 1 1 d . . .
H5 H 0.5629 0.8139 0.0602 0.061 Uiso 1 1 calc R . .
C6 C 0.4888(8) 0.8924(7) 0.1555(5) 0.067(2) Uani 1 1 d . . .
H6 H 0.4300 0.9443 0.1252 0.081 Uiso 1 1 calc R . .
C7 C 0.4961(7) 0.8954(6) 0.2385(4) 0.0549(18) Uani 1 1 d . . .
H7 H 0.4451 0.9514 0.2635 0.066 Uiso 1 1 calc R . .
C8 C 0.6140(6) 0.2431(5) 0.3771(4) 0.0359(13) Uani 1 1 d . . .
C9 C 0.7295(5) 0.3120(5) 0.3051(3) 0.0313(12) Uani 1 1 d . . .
C10 C 0.8564(6) 0.2623(5) 0.2984(4) 0.0432(15) Uani 1 1 d . . .
H10 H 0.8694 0.1834 0.3347 0.052 Uiso 1 1 calc R . .
C11 C 0.9638(6) 0.3290(6) 0.2383(4) 0.0499(17) Uani 1 1 d . . .
H11 H 1.0500 0.2974 0.2359 0.060 Uiso 1 1 calc R . .
C12 C 0.9423(6) 0.4428(6) 0.1816(4) 0.0427(15) Uani 1 1 d . . .
H12 H 1.0152 0.4867 0.1405 0.051 Uiso 1 1 calc R . .
C13 C 0.8165(6) 0.4942(5) 0.1836(3) 0.0332(12) Uani 1 1 d . . .
C14 C 0.7108(5) 0.4259(5) 0.2482(3) 0.0335(12) Uani 1 1 d . . .
H14 H 0.6251 0.4589 0.2527 0.040 Uiso 1 1 calc R . .
C15 C 0.6793(7) 0.7943(7) -0.2196(4) 0.0480(16) Uani 1 1 d . . .
C16 C 0.6804(6) 0.6886(6) -0.1391(4) 0.0446(15) Uani 1 1 d . . .
C17 C 0.7226(6) 0.7075(6) -0.0675(4) 0.0426(14) Uani 1 1 d . . .
H17 H 0.7468 0.7865 -0.0709 0.051 Uiso 1 1 calc R . .
C18 C 0.7289(6) 0.6104(6) 0.0079(4) 0.0395(14) Uani 1 1 d . . .
C19 C 0.6970(6) 0.4946(6) 0.0096(4) 0.0480(16) Uani 1 1 d . . .
H19 H 0.7023 0.4278 0.0592 0.058 Uiso 1 1 calc R . .
C20 C 0.6566(8) 0.4748(7) -0.0620(5) 0.0616(19) Uani 1 1 d . . .
H20 H 0.6365 0.3953 -0.0601 0.074 Uiso 1 1 calc R . .
C21 C 0.6467(7) 0.5715(7) -0.1342(4) 0.0543(17) Uani 1 1 d . . .
H21 H 0.6169 0.5583 -0.1808 0.065 Uiso 1 1 calc R . .
C22 C 1.0952(11) 0.9437(9) 0.1659(7) 0.048(3) Uiso 0.680(13) 1 d P . .
C22' C 1.163(2) 0.9465(19) 0.0909(14) 0.044(5) Uiso 0.320(13) 1 d P . .
C23 C 1.0892(6) 0.8796(4) 0.0784(5) 0.112(4) Uani 1 1 d G . .
C24 C 0.9738(5) 0.8070(4) 0.1089(3) 0.0624(19) Uani 1 1 d G . .
H24 H 0.9184 0.8029 0.1639 0.075 Uiso 1 1 calc R . .
C25 C 0.9412(4) 0.7405(4) 0.0572(3) 0.0447(15) Uani 1 1 d G . .
C26 C 1.0241(5) 0.7466(5) -0.0250(3) 0.069(2) Uani 1 1 d G . .
H26 H 1.0023 0.7021 -0.0595 0.083 Uiso 1 1 calc R . .
C27 C 1.1395(5) 0.8192(6) -0.0555(4) 0.113(4) Uani 1 1 d G . .
H27 H 1.1950 0.8233 -0.1105 0.136 Uiso 1 1 calc R . .
C28 C 1.1721(5) 0.8857(5) -0.0039(5) 0.138(6) Uani 1 1 d G . .
H28 H 1.2493 0.9343 -0.0243 0.166 Uiso 1 1 calc R . .
C29 C 0.0502(8) 1.1070(8) 0.5573(5) 0.071(2) Uani 1 1 d . . .
H29 H 0.1010 1.0402 0.5817 0.085 Uiso 1 1 calc R . .
C30 C -0.0871(11) 1.0953(12) 0.5776(7) 0.108(4) Uani 1 1 d . . .
H30 H -0.1276 1.0211 0.6149 0.129 Uiso 1 1 calc R . .
C31 C -0.1627(9) 1.1906(13) 0.5439(7) 0.101(4) Uani 1 1 d . . .
H31 H -0.2554 1.1820 0.5571 0.122 Uiso 1 1 calc R . .
C32 C -0.1030(7) 1.3016(10) 0.4894(6) 0.072(2) Uani 1 1 d . . .
C33 C 0.0363(6) 1.3053(7) 0.4702(4) 0.0474(16) Uani 1 1 d . . .
C34 C 0.1083(7) 1.4172(6) 0.4124(4) 0.0477(17) Uani 1 1 d . . .
C35 C 0.0356(9) 1.5214(8) 0.3759(6) 0.073(3) Uani 1 1 d . . .
C36 C -0.1111(11) 1.5118(12) 0.4018(8) 0.109(5) Uani 1 1 d . . .
H36 H -0.1614 1.5812 0.3815 0.130 Uiso 1 1 calc R . .
C37 C -0.1739(10) 1.4094(14) 0.4523(8) 0.111(5) Uani 1 1 d . . .
H37 H -0.2670 1.4069 0.4643 0.133 Uiso 1 1 calc R . .
C38 C 0.1105(13) 1.6270(9) 0.3198(6) 0.098(4) Uani 1 1 d . . .
H38 H 0.0670 1.6983 0.2937 0.118 Uiso 1 1 calc R . .
C39 C 0.2445(13) 1.6246(7) 0.3041(5) 0.093(3) Uani 1 1 d . . .
H39 H 0.2941 1.6939 0.2665 0.112 Uiso 1 1 calc R . .
C40 C 0.3097(8) 1.5181(6) 0.3442(4) 0.061(2) Uani 1 1 d . . .
H40 H 0.4027 1.5186 0.3340 0.074 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 O3 2.027(4) 1_565 ?
Zn1 O3 2.027(4) 2_666 ?
Zn1 O9 2.065(3) . ?
Zn1 O9 2.065(3) 2_676 ?
Zn1 O2 2.149(4) . ?
Zn1 O2 2.149(4) 2_676 ?
Zn2 O1 1.958(4) 2_676 ?
Zn2 O9 1.979(3) . ?
Zn2 O4 2.033(4) 1_565 ?
Zn2 N2 2.104(5) . ?
Zn2 N1 2.165(5) . ?
Si1 C13 1.862(5) . ?
Si1 C4 1.873(6) . ?
Si1 C25 1.880(4) . ?
Si1 C18 1.893(6) . ?
N1 C29 1.318(9) . ?
N1 C33 1.343(8) . ?
N2 C40 1.328(8) . ?
N2 C34 1.345(8) . ?
O1 C1 1.268(7) . ?
O1 Zn2 1.958(4) 2_676 ?
O2 C1 1.238(6) . ?
O3 C8 1.253(6) . ?
O3 Zn1 2.027(4) 1_545 ?
O4 C8 1.243(6) . ?
O4 Zn2 2.033(4) 1_545 ?
O5 C15 1.281(7) . ?
O6 C15 1.234(8) . ?
O7 C22 1.040(17) . ?
O8 C22' 1.07(2) . ?
O8 C22 1.122(17) . ?
O8 O8' 1.29(2) . ?
O8' C22' 1.30(2) . ?
C1 C2 1.518(8) . ?
C2 C3 1.370(7) . ?
C2 C7 1.379(8) . ?
C3 C4 1.395(7) . ?
C4 C5 1.387(8) . ?
C5 C6 1.370(9) . ?
C6 C7 1.374(9) . ?
C8 C9 1.517(7) . ?
C9 C14 1.371(7) . ?
C9 C10 1.382(7) . ?
C10 C11 1.377(8) . ?
C11 C12 1.376(8) . ?
C12 C13 1.381(8) . ?
C13 C14 1.400(7) . ?
C15 C16 1.478(9) . ?
C16 C21 1.372(9) . ?
C16 C17 1.404(8) . ?
C17 C18 1.383(8) . ?
C18 C19 1.368(8) . ?
C19 C20 1.400(9) . ?
C20 C21 1.355(9) . ?
C22 C22' 1.25(2) . ?
C22 C23 1.796(11) . ?
C22' C23 1.20(2) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C29 C30 1.377(12) . ?
C30 C31 1.341(14) . ?
C31 C32 1.383(14) . ?
C32 C33 1.391(9) . ?
C32 C37 1.425(14) . ?
C33 C34 1.453(10) . ?
C34 C35 1.403(9) . ?
C35 C38 1.409(13) . ?
C35 C36 1.469(14) . ?
C36 C37 1.306(15) . ?
C38 C39 1.339(14) . ?
C39 C40 1.397(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O3 180.000(1) 1_565 2_666 ?
O3 Zn1 O9 88.75(14) 1_565 . ?
O3 Zn1 O9 91.25(15) 2_666 . ?
O3 Zn1 O9 91.25(15) 1_565 2_676 ?
O3 Zn1 O9 88.75(14) 2_666 2_676 ?
O9 Zn1 O9 180.00(17) . 2_676 ?
O3 Zn1 O2 88.71(17) 1_565 . ?
O3 Zn1 O2 91.29(17) 2_666 . ?
O9 Zn1 O2 85.02(14) . . ?
O9 Zn1 O2 94.98(14) 2_676 . ?
O3 Zn1 O2 91.29(17) 1_565 2_676 ?
O3 Zn1 O2 88.71(17) 2_666 2_676 ?
O9 Zn1 O2 94.98(14) . 2_676 ?
O9 Zn1 O2 85.02(14) 2_676 2_676 ?
O2 Zn1 O2 180.000(1) . 2_676 ?
O1 Zn2 O9 119.77(15) 2_676 . ?
O1 Zn2 O4 101.20(18) 2_676 1_565 ?
O9 Zn2 O4 89.96(15) . 1_565 ?
O1 Zn2 N2 109.96(18) 2_676 . ?
O9 Zn2 N2 128.87(16) . . ?
O4 Zn2 N2 91.64(18) 1_565 . ?
O1 Zn2 N1 94.87(19) 2_676 . ?
O9 Zn2 N1 86.83(17) . . ?
O4 Zn2 N1 163.00(19) 1_565 . ?
N2 Zn2 N1 77.6(2) . . ?
C13 Si1 C4 109.5(2) . . ?
C13 Si1 C25 110.0(2) . . ?
C4 Si1 C25 107.3(2) . . ?
C13 Si1 C18 109.0(3) . . ?
C4 Si1 C18 111.5(2) . . ?
C25 Si1 C18 109.5(2) . . ?
C29 N1 C33 117.9(6) . . ?
C29 N1 Zn2 128.4(5) . . ?
C33 N1 Zn2 113.7(4) . . ?
C40 N2 C34 118.5(6) . . ?
C40 N2 Zn2 126.8(5) . . ?
C34 N2 Zn2 114.6(4) . . ?
C1 O1 Zn2 116.6(3) . 2_676 ?
C1 O2 Zn1 145.7(4) . . ?
C8 O3 Zn1 129.8(4) . 1_545 ?
C8 O4 Zn2 131.2(4) . 1_545 ?
C22' O8 C22 69.3(16) . . ?
C22' O8 O8' 66.3(16) . . ?
C22 O8 O8' 135.3(19) . . ?
O8 O8' C22' 48.8(11) . . ?
Zn2 O9 Zn1 106.90(14) . . ?
O2 C1 O1 125.3(5) . . ?
O2 C1 C2 117.9(5) . . ?
O1 C1 C2 116.8(5) . . ?
C3 C2 C7 119.4(5) . . ?
C3 C2 C1 121.3(5) . . ?
C7 C2 C1 119.2(5) . . ?
C2 C3 C4 122.5(5) . . ?
C5 C4 C3 116.2(5) . . ?
C5 C4 Si1 122.6(4) . . ?
C3 C4 Si1 120.5(4) . . ?
C6 C5 C4 122.0(6) . . ?
C5 C6 C7 120.3(6) . . ?
C6 C7 C2 119.5(6) . . ?
O4 C8 O3 127.2(5) . . ?
O4 C8 C9 116.5(5) . . ?
O3 C8 C9 116.3(5) . . ?
C14 C9 C10 119.2(5) . . ?
C14 C9 C8 120.8(5) . . ?
C10 C9 C8 120.0(5) . . ?
C11 C10 C9 120.3(5) . . ?
C12 C11 C10 119.3(6) . . ?
C11 C12 C13 122.3(6) . . ?
C12 C13 C14 116.6(5) . . ?
C12 C13 Si1 122.8(4) . . ?
C14 C13 Si1 120.6(4) . . ?
C9 C14 C13 122.2(5) . . ?
O6 C15 O5 122.2(6) . . ?
O6 C15 C16 122.3(6) . . ?
O5 C15 C16 115.5(7) . . ?
C21 C16 C17 119.2(6) . . ?
C21 C16 C15 121.6(6) . . ?
C17 C16 C15 119.2(6) . . ?
C18 C17 C16 121.0(6) . . ?
C19 C18 C17 118.1(6) . . ?
C19 C18 Si1 123.2(5) . . ?
C17 C18 Si1 118.7(5) . . ?
C18 C19 C20 121.2(6) . . ?
C21 C20 C19 120.0(6) . . ?
C20 C21 C16 120.5(6) . . ?
O7 C22 O8 140.4(18) . . ?
O7 C22 C22' 164.9(18) . . ?
O8 C22 C22' 53.3(13) . . ?
O7 C22 C23 124.0(14) . . ?
O8 C22 C23 94.9(13) . . ?
C22' C22 C23 41.6(11) . . ?
O8 C22' C23 152(2) . . ?
O8 C22' C22 57.4(14) . . ?
C23 C22' C22 94.6(16) . . ?
O8 C22' O8' 65.0(16) . . ?
C23 C22' O8' 142.6(19) . . ?
C22 C22' O8' 122.2(19) . . ?
C22' C23 C24 149.0(11) . . ?
C22' C23 C28 91.0(11) . . ?
C24 C23 C28 120.0 . . ?
C22' C23 C22 43.8(11) . . ?
C24 C23 C22 105.3(5) . . ?
C28 C23 C22 134.7(5) . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 Si1 122.0(3) . . ?
C24 C25 Si1 118.0(3) . . ?
C25 C26 C27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C23 120.0 . . ?
N1 C29 C30 121.9(9) . . ?
C31 C30 C29 120.2(10) . . ?
C30 C31 C32 120.1(9) . . ?
C31 C32 C33 116.3(9) . . ?
C31 C32 C37 124.6(9) . . ?
C33 C32 C37 119.0(9) . . ?
N1 C33 C32 123.5(7) . . ?
N1 C33 C34 116.1(5) . . ?
C32 C33 C34 120.4(7) . . ?
N2 C34 C35 122.8(7) . . ?
N2 C34 C33 118.0(5) . . ?
C35 C34 C33 119.2(7) . . ?
C34 C35 C38 116.8(8) . . ?
C34 C35 C36 117.2(10) . . ?
C38 C35 C36 126.0(8) . . ?
C37 C36 C35 122.6(10) . . ?
C36 C37 C32 121.5(10) . . ?
C39 C38 C35 119.8(7) . . ?
C38 C39 C40 120.0(9) . . ?
N2 C40 C39 122.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.15
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.098
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1431920'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H23 N3 Ni2 O15 Si'
_chemical_formula_weight         895.09

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'
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'
Ni Ni 0.3393 1.1124 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   16.1582(11)
_cell_length_b                   15.9900(10)
_cell_length_c                   16.2334(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.681(2)
_cell_angle_gamma                90.00
_cell_volume                     4193.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25978
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         26.03
_reflns_number_total             8258
_reflns_number_gt                6488
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1189P)²+5.2371P] 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         8258
_refine_ls_number_parameters     531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1604
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

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
Ni1 Ni 0.41850(3) 0.37033(3) 0.45790(2) 0.02039(14) Uani 1 1 d . . .
Ni2 Ni 0.34769(3) 0.17604(3) 0.39911(3) 0.03107(16) Uani 1 1 d . . .
Si1 Si -0.08360(6) 0.23560(6) 0.45798(5) 0.0200(2) Uani 1 1 d . . .
O1 O 0.29715(16) 0.36614(18) 0.48901(18) 0.0364(7) Uani 1 1 d . . .
O2 O 0.25191(18) 0.2531(2) 0.4199(2) 0.0470(8) Uani 1 1 d . . .
O3 O -0.04827(16) 0.10859(17) 0.08210(14) 0.0301(6) Uani 1 1 d . . .
O4 O -0.0816(2) 0.23388(18) 0.13029(17) 0.0453(8) Uani 1 1 d . . .
O5 O -0.11054(19) 0.26254(16) 0.79755(16) 0.0350(6) Uani 1 1 d . . .
O6 O -0.11220(18) 0.12856(16) 0.83683(15) 0.0327(6) Uani 1 1 d . . .
O7 O -0.41923(18) 0.24320(18) 0.4478(2) 0.0460(8) Uani 1 1 d . . .
O8 O -0.45627(15) 0.37632(16) 0.42799(16) 0.0297(6) Uani 1 1 d . . .
O9 O 0.42631(16) 0.24149(16) 0.47438(15) 0.0271(5) Uani 1 1 d . . .
O10 O 0.4326(3) 0.0825(2) 0.3858(3) 0.0841(15) Uani 1 1 d . . .
O11 O 0.2743(2) 0.1109(2) 0.31365(19) 0.0498(8) Uani 1 1 d . . .
O12 O 0.41433(15) 0.50048(16) 0.45239(14) 0.0266(5) Uani 1 1 d . . .
O13 O 0.3082(3) 0.1031(3) 0.4974(2) 0.0874(15) Uani 1 1 d . . .
O14 O 0.6866(19) 0.3731(15) 0.1153(12) 0.451(19) Uani 1 1 d . . .
O1W O 0.3599(8) 0.9425(8) 0.5776(8) 0.225(8) Uiso 0.86(2) 1 d P . .
O2W O 0.7261(8) 0.5332(8) 0.1708(7) 0.102(6) Uani 0.436(16) 1 d P . .
N1 N 0.2124(3) 0.1404(3) 0.1909(2) 0.0547(11) Uani 1 1 d . . .
N2 N 0.4554(6) -0.0417(5) 0.3239(7) 0.149(4) Uani 1 1 d . . .
N3 N 0.6671(6) 0.2647(7) 0.1910(5) 0.139(3) Uani 1 1 d . . .
C1 C 0.0071(2) 0.3038(2) 0.4864(2) 0.0243(7) Uani 1 1 d . . .
C2 C 0.0886(2) 0.2854(3) 0.4641(2) 0.0297(8) Uani 1 1 d . . .
H2 H 0.0993 0.2371 0.4341 0.036 Uiso 1 1 calc R . .
C3 C 0.1541(2) 0.3382(3) 0.4862(2) 0.0308(8) Uani 1 1 d . . .
C4 C 0.1385(3) 0.4094(3) 0.5315(3) 0.0399(10) Uani 1 1 d . . .
H4 H 0.1819 0.4449 0.5461 0.048 Uiso 1 1 calc R . .
C5 C 0.0595(3) 0.4280(3) 0.5551(3) 0.0462(11) Uani 1 1 d . . .
H5 H 0.0495 0.4757 0.5863 0.055 Uiso 1 1 calc R . .
C6 C -0.0058(2) 0.3759(3) 0.5326(3) 0.0369(10) Uani 1 1 d . . .
H6 H -0.0592 0.3895 0.5487 0.044 Uiso 1 1 calc R . .
C7 C 0.2418(2) 0.3178(3) 0.4629(2) 0.0326(9) Uani 1 1 d . . .
C8 C -0.0536(2) 0.1614(2) 0.3739(2) 0.0248(7) Uani 1 1 d . . .
C9 C -0.0658(2) 0.1831(2) 0.2919(2) 0.0239(7) Uani 1 1 d . . .
H9 H -0.0880 0.2354 0.2798 0.029 Uiso 1 1 calc R . .
C10 C -0.0462(2) 0.1300(2) 0.2273(2) 0.0272(8) Uani 1 1 d . . .
C11 C -0.0135(3) 0.0520(3) 0.2454(2) 0.0411(10) Uani 1 1 d . . .
H11 H -0.0012 0.0150 0.2031 0.049 Uiso 1 1 calc R . .
C12 C 0.0008(4) 0.0293(3) 0.3264(3) 0.0553(14) Uani 1 1 d . . .
H12 H 0.0240 -0.0226 0.3383 0.066 Uiso 1 1 calc R . .
C13 C -0.0190(3) 0.0832(3) 0.3900(2) 0.0426(11) Uani 1 1 d . . .
H13 H -0.0091 0.0669 0.4443 0.051 Uiso 1 1 calc R . .
C14 C -0.0601(2) 0.1599(2) 0.1406(2) 0.0290(8) Uani 1 1 d . . .
C15 C -0.1220(2) 0.1763(2) 0.5497(2) 0.0247(7) Uani 1 1 d . . .
C16 C -0.1089(2) 0.2033(2) 0.6303(2) 0.0239(7) Uani 1 1 d . . .
H16 H -0.0798 0.2527 0.6393 0.029 Uiso 1 1 calc R . .
C17 C -0.1377(2) 0.1588(2) 0.6977(2) 0.0251(7) Uani 1 1 d . . .
C18 C -0.1843(3) 0.0873(3) 0.6838(3) 0.0406(10) Uani 1 1 d . . .
H18 H -0.2039 0.0567 0.7281 0.049 Uiso 1 1 calc R . .
C19 C -0.2016(3) 0.0614(3) 0.6046(3) 0.0495(12) Uani 1 1 d . . .
H19 H -0.2348 0.0148 0.5955 0.059 Uiso 1 1 calc R . .
C20 C -0.1694(3) 0.1049(3) 0.5384(2) 0.0401(10) Uani 1 1 d . . .
H20 H -0.1799 0.0857 0.4852 0.048 Uiso 1 1 calc R . .
C21 C -0.1180(2) 0.1856(2) 0.7847(2) 0.0255(8) Uani 1 1 d . . .
C22 C -0.1690(2) 0.3050(2) 0.4189(2) 0.0240(7) Uani 1 1 d . . .
C23 C -0.2522(2) 0.2864(2) 0.4355(2) 0.0250(7) Uani 1 1 d . . .
H23 H -0.2649 0.2381 0.4647 0.030 Uiso 1 1 calc R . .
C24 C -0.3161(2) 0.3389(2) 0.4090(2) 0.0252(7) Uani 1 1 d . . .
C25 C -0.2979(3) 0.4104(3) 0.3643(3) 0.0368(9) Uani 1 1 d . . .
H25 H -0.3401 0.4465 0.3479 0.044 Uiso 1 1 calc R . .
C26 C -0.2168(3) 0.4276(3) 0.3443(3) 0.0401(10) Uani 1 1 d . . .
H26 H -0.2045 0.4742 0.3124 0.048 Uiso 1 1 calc R . .
C27 C -0.1537(2) 0.3755(2) 0.3719(2) 0.0330(9) Uani 1 1 d . . .
H27 H -0.0994 0.3884 0.3585 0.040 Uiso 1 1 calc R . .
C28 C -0.4044(2) 0.3175(2) 0.4297(2) 0.0277(8) Uani 1 1 d . . .
C29 C 0.2254(3) 0.1527(3) 0.2703(3) 0.0517(12) Uani 1 1 d . . .
H29 H 0.1961 0.1954 0.2956 0.062 Uiso 1 1 calc R . .
C30 C 0.1572(4) 0.1955(5) 0.1461(4) 0.0787(19) Uani 1 1 d . . .
H30A H 0.1319 0.2338 0.1838 0.118 Uiso 1 1 calc R . .
H30B H 0.1151 0.1631 0.1187 0.118 Uiso 1 1 calc R . .
H30C H 0.1880 0.2263 0.1060 0.118 Uiso 1 1 calc R . .
C31 C 0.2585(4) 0.0779(5) 0.1458(4) 0.0764(18) Uani 1 1 d . . .
H31A H 0.3010 0.0549 0.1809 0.115 Uiso 1 1 calc R . .
H31B H 0.2834 0.1034 0.0986 0.115 Uiso 1 1 calc R . .
H31C H 0.2217 0.0342 0.1281 0.115 Uiso 1 1 calc R . .
C32 C 0.4342(6) 0.0396(5) 0.3292(7) 0.116(3) Uani 1 1 d . . .
C33 C 0.4398(13) -0.0927(11) 0.2448(12) 0.270(11) Uani 1 1 d . . .
C34 C 0.4600(11) -0.0894(7) 0.4017(12) 0.224(8) Uani 1 1 d . . .
C35 C 0.7182(11) 0.322(2) 0.1369(15) 0.36(2) Uani 1 1 d . . .
C36 C 0.6950(17) 0.1786(13) 0.2372(13) 0.312(15) Uani 1 1 d . . .
C37 C 0.5909(7) 0.263(2) 0.2119(11) 0.39(2) 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
Ni1 O6 2.022(2) 4_665 ?
Ni1 O1 2.032(3) . ?
Ni1 O9 2.081(3) . ?
Ni1 O12 2.084(3) . ?
Ni1 O8 2.089(3) 1_655 ?
Ni1 O3 2.107(2) 4_666 ?
Ni2 O2 2.009(3) . ?
Ni2 O5 2.041(3) 4_665 ?
Ni2 O9 2.041(2) . ?
Ni2 O10 2.043(4) . ?
Ni2 O13 2.083(4) . ?
Ni2 O11 2.092(3) . ?
Si1 C22 1.875(4) . ?
Si1 C15 1.877(4) . ?
Si1 C8 1.877(4) . ?
Si1 C1 1.880(4) . ?
O1 C7 1.252(5) . ?
O2 C7 1.261(5) . ?
O3 C14 1.271(4) . ?
O3 Ni1 2.107(2) 4_565 ?
O4 C14 1.243(5) . ?
O5 C21 1.254(4) . ?
O5 Ni2 2.041(3) 4_566 ?
O6 C21 1.247(4) . ?
O6 Ni1 2.022(2) 4_566 ?
O7 C28 1.248(5) . ?
O8 C28 1.260(4) . ?
O8 Ni1 2.089(3) 1_455 ?
O10 C32 1.146(11) . ?
O11 C29 1.246(6) . ?
O14 C35 1.03(4) . ?
N1 C29 1.318(6) . ?
N1 C30 1.443(7) . ?
N1 C31 1.450(8) . ?
N2 C32 1.348(10) . ?
N2 C34 1.477(17) . ?
N2 C33 1.538(18) . ?
N3 C37 1.280(14) . ?
N3 C35 1.52(3) . ?
N3 C36 1.63(2) . ?
C1 C6 1.393(5) . ?
C1 C2 1.400(5) . ?
C2 C3 1.398(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(6) . ?
C3 C7 1.507(5) . ?
C4 C5 1.371(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.387(5) . ?
C8 C13 1.392(5) . ?
C9 C10 1.389(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(5) . ?
C10 C14 1.501(5) . ?
C11 C12 1.380(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C20 1.385(5) . ?
C15 C16 1.392(5) . ?
C16 C17 1.391(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(6) . ?
C17 C21 1.506(5) . ?
C18 C19 1.376(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C27 1.386(5) . ?
C22 C23 1.406(5) . ?
C23 C24 1.395(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(6) . ?
C24 C28 1.508(5) . ?
C25 C26 1.383(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Ni1 O1 90.89(12) 4_665 . ?
O6 Ni1 O9 98.48(10) 4_665 . ?
O1 Ni1 O9 89.58(11) . . ?
O6 Ni1 O12 86.68(10) 4_665 . ?
O1 Ni1 O12 90.73(11) . . ?
O9 Ni1 O12 174.83(9) . . ?
O6 Ni1 O8 90.05(11) 4_665 1_655 ?
O1 Ni1 O8 178.80(11) . 1_655 ?
O9 Ni1 O8 91.02(10) . 1_655 ?
O12 Ni1 O8 88.57(10) . 1_655 ?
O6 Ni1 O3 170.27(11) 4_665 4_666 ?
O1 Ni1 O3 90.18(11) . 4_666 ?
O9 Ni1 O3 91.20(10) . 4_666 ?
O12 Ni1 O3 83.64(10) . 4_666 ?
O8 Ni1 O3 88.77(10) 1_655 4_666 ?
O2 Ni2 O5 95.93(13) . 4_665 ?
O2 Ni2 O9 93.47(11) . . ?
O5 Ni2 O9 91.57(11) 4_665 . ?
O2 Ni2 O10 170.42(18) . . ?
O5 Ni2 O10 92.17(17) 4_665 . ?
O9 Ni2 O10 91.42(14) . . ?
O2 Ni2 O13 88.3(2) . . ?
O5 Ni2 O13 174.71(17) 4_665 . ?
O9 Ni2 O13 91.30(13) . . ?
O10 Ni2 O13 83.3(2) . . ?
O2 Ni2 O11 89.12(13) . . ?
O5 Ni2 O11 83.92(12) 4_665 . ?
O9 Ni2 O11 175.02(12) . . ?
O10 Ni2 O11 86.65(16) . . ?
O13 Ni2 O11 93.03(14) . . ?
C22 Si1 C15 108.53(16) . . ?
C22 Si1 C8 108.90(15) . . ?
C15 Si1 C8 110.35(17) . . ?
C22 Si1 C1 107.97(17) . . ?
C15 Si1 C1 111.28(15) . . ?
C8 Si1 C1 109.74(16) . . ?
C7 O1 Ni1 128.6(3) . . ?
C7 O2 Ni2 134.5(3) . . ?
C14 O3 Ni1 124.9(2) . 4_565 ?
C21 O5 Ni2 125.1(2) . 4_566 ?
C21 O6 Ni1 132.0(2) . 4_566 ?
C28 O8 Ni1 127.4(2) . 1_455 ?
Ni2 O9 Ni1 113.22(11) . . ?
C32 O10 Ni2 123.0(6) . . ?
C29 O11 Ni2 117.3(3) . . ?
C29 N1 C30 119.5(5) . . ?
C29 N1 C31 121.3(5) . . ?
C30 N1 C31 119.0(5) . . ?
C32 N2 C34 117.0(11) . . ?
C32 N2 C33 121.7(13) . . ?
C34 N2 C33 116.5(12) . . ?
C37 N3 C35 134(2) . . ?
C37 N3 C36 97(2) . . ?
C35 N3 C36 128.6(17) . . ?
C6 C1 C2 117.4(3) . . ?
C6 C1 Si1 119.4(3) . . ?
C2 C1 Si1 123.2(3) . . ?
C3 C2 C1 121.2(4) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 C7 119.3(3) . . ?
C2 C3 C7 121.1(3) . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
O1 C7 O2 126.7(4) . . ?
O1 C7 C3 116.9(3) . . ?
O2 C7 C3 116.4(3) . . ?
C9 C8 C13 117.2(3) . . ?
C9 C8 Si1 120.3(3) . . ?
C13 C8 Si1 122.5(3) . . ?
C8 C9 C10 122.8(3) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 C14 122.6(3) . . ?
C9 C10 C14 118.8(3) . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.9(4) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
O4 C14 O3 123.9(3) . . ?
O4 C14 C10 117.8(3) . . ?
O3 C14 C10 118.2(3) . . ?
C20 C15 C16 117.3(3) . . ?
C20 C15 Si1 119.9(3) . . ?
C16 C15 Si1 122.7(3) . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 C21 119.8(3) . . ?
C16 C17 C21 121.5(3) . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 121.5(4) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
O6 C21 O5 126.7(3) . . ?
O6 C21 C17 116.3(3) . . ?
O5 C21 C17 117.0(3) . . ?
C27 C22 C23 117.0(3) . . ?
C27 C22 Si1 122.2(3) . . ?
C23 C22 Si1 120.8(3) . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 C28 120.7(3) . . ?
C23 C24 C28 119.5(3) . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 122.1(4) . . ?
C26 C27 H27 118.9 . . ?
C22 C27 H27 118.9 . . ?
O7 C28 O8 125.8(3) . . ?
O7 C28 C24 117.0(3) . . ?
O8 C28 C24 117.2(3) . . ?
O11 C29 N1 124.4(5) . . ?
O11 C29 H29 117.8 . . ?
N1 C29 H29 117.8 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10 C32 N2 129.5(11) . . ?
O14 C35 N3 114(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.102
####################################################################### 
# 
# 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_1-sr
_database_code_depnum_ccdc_archive 'CCDC 1431921'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 Co2 N O13 Si'
_chemical_formula_weight         763.45

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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                   10.4707(9)
_cell_length_b                   24.487(2)
_cell_length_c                   17.3547(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.331(2)
_cell_angle_gamma                90.00
_cell_volume                     4448.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27968
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         26.11
_reflns_number_total             8804
_reflns_number_gt                5935
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0768P)²+0.0000P] 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         8804
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.003
_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
Co1 Co 0.60885(4) 0.468712(17) 0.37044(2) 0.02692(13) Uani 1 1 d . . .
Co2 Co 0.58668(4) 0.392850(18) 0.19479(3) 0.03261(14) Uani 1 1 d . . .
Si1 Si 1.01849(8) 0.67911(3) 0.23220(5) 0.0232(2) Uani 1 1 d . . .
O1 O 0.7116(2) 0.50623(10) 0.28617(15) 0.0458(7) Uani 1 1 d . . .
O2 O 0.7144(3) 0.45313(11) 0.18249(16) 0.0579(8) Uani 1 1 d . . .
O3 O 1.3105(3) 0.85218(11) 0.22575(16) 0.0531(7) Uani 1 1 d . . .
O4 O 1.2701(2) 0.90232(10) 0.12051(15) 0.0435(6) Uani 1 1 d . . .
O5 O 1.4860(2) 0.53665(9) 0.37459(14) 0.0363(6) Uani 1 1 d . . .
O6 O 1.3591(3) 0.51753(11) 0.27448(17) 0.0580(8) Uani 1 1 d . . .
O7 O 0.5502(3) 0.83587(12) 0.32047(16) 0.0538(8) Uani 1 1 d . . .
O8 O 0.6491(3) 0.83593(11) 0.20891(15) 0.0508(7) Uani 1 1 d . . .
O9 O 0.48258(19) 0.42993(9) 0.28674(13) 0.0314(5) Uani 1 1 d . . .
O10 O 0.7195(2) 0.51044(10) 0.45502(15) 0.0442(6) Uani 1 1 d . . .
O11 O 0.4751(4) 0.4418(2) 0.1096(3) 0.1290(18) Uani 1 1 d . . .
O12 O 0.5036(3) 0.43311(10) 0.45909(14) 0.0488(7) Uani 1 1 d . . .
O13 O 0.6696(3) 0.35337(12) 0.09863(17) 0.0643(9) Uani 1 1 d . . .
C1 C 0.9690(3) 0.61374(12) 0.18459(19) 0.0277(7) Uani 1 1 d . . .
C2 C 1.0254(4) 0.59648(15) 0.1186(2) 0.0467(10) Uani 1 1 d . . .
H2A H 1.0853 0.6188 0.0955 0.056 Uiso 1 1 calc R . .
C3 C 0.9955(5) 0.54657(17) 0.0854(2) 0.0607(13) Uani 1 1 d . . .
H3 H 1.0357 0.5354 0.0409 0.073 Uiso 1 1 calc R . .
C4 C 0.9054(4) 0.51339(16) 0.1190(2) 0.0517(11) Uani 1 1 d . . .
H4 H 0.8839 0.4801 0.0964 0.062 Uiso 1 1 calc R . .
C5 C 0.8477(3) 0.52927(13) 0.18515(19) 0.0317(8) Uani 1 1 d . . .
C6 C 0.8804(3) 0.57905(13) 0.21783(18) 0.0282(7) Uani 1 1 d . . .
H6A H 0.8421 0.5896 0.2633 0.034 Uiso 1 1 calc R . .
C7 C 0.7494(3) 0.49320(14) 0.2217(2) 0.0331(8) Uani 1 1 d . . .
C8 C 1.0617(3) 0.73149(12) 0.15944(18) 0.0257(7) Uani 1 1 d . . .
C9 C 1.1427(3) 0.77364(13) 0.18139(19) 0.0295(7) Uani 1 1 d . . .
H9 H 1.1791 0.7733 0.2308 0.035 Uiso 1 1 calc R . .
C10 C 1.1717(3) 0.81677(13) 0.13198(19) 0.0296(7) Uani 1 1 d . . .
C11 C 1.1194(4) 0.81649(16) 0.0585(2) 0.0438(9) Uani 1 1 d . . .
H11 H 1.1379 0.8447 0.0246 0.053 Uiso 1 1 calc R . .
C12 C 1.0399(4) 0.77466(17) 0.0348(2) 0.0593(12) Uani 1 1 d . . .
H12 H 1.0063 0.7744 -0.0152 0.071 Uiso 1 1 calc R . .
C13 C 1.0100(4) 0.73340(16) 0.0848(2) 0.0485(10) Uani 1 1 d . . .
H13 H 0.9540 0.7061 0.0684 0.058 Uiso 1 1 calc R . .
C14 C 1.2582(3) 0.86073(14) 0.1615(2) 0.0340(8) Uani 1 1 d . . .
C15 C 1.1594(3) 0.66399(13) 0.29691(18) 0.0268(7) Uani 1 1 d . . .
C16 C 1.2258(3) 0.61439(12) 0.29035(19) 0.0280(7) Uani 1 1 d . . .
H16 H 1.1965 0.5886 0.2548 0.034 Uiso 1 1 calc R . .
C17 C 1.3336(3) 0.60272(13) 0.33508(19) 0.0295(7) Uani 1 1 d . . .
C18 C 1.3794(3) 0.64136(14) 0.3861(2) 0.0372(8) Uani 1 1 d . . .
H18 H 1.4534 0.6345 0.4152 0.045 Uiso 1 1 calc R . .
C19 C 1.3156(4) 0.69032(15) 0.3944(2) 0.0441(9) Uani 1 1 d . . .
H19 H 1.3466 0.7162 0.4292 0.053 Uiso 1 1 calc R . .
C20 C 1.2055(3) 0.70105(14) 0.3509(2) 0.0371(8) Uani 1 1 d . . .
H20 H 1.1620 0.7337 0.3582 0.044 Uiso 1 1 calc R . .
C21 C 1.3973(3) 0.54799(14) 0.3270(2) 0.0336(8) Uani 1 1 d . . .
C22 C 0.8828(3) 0.70636(13) 0.28939(19) 0.0276(7) Uani 1 1 d . . .
C23 C 0.8481(4) 0.68231(15) 0.3585(2) 0.0417(9) Uani 1 1 d . . .
H23 H 0.8964 0.6534 0.3781 0.050 Uiso 1 1 calc R . .
C24 C 0.7450(4) 0.70010(17) 0.3981(2) 0.0510(11) Uani 1 1 d . . .
H24 H 0.7228 0.6828 0.4436 0.061 Uiso 1 1 calc R . .
C25 C 0.6739(4) 0.74337(17) 0.3710(2) 0.0480(10) Uani 1 1 d . . .
H25 H 0.6040 0.7555 0.3983 0.058 Uiso 1 1 calc R . .
C26 C 0.7056(3) 0.76897(15) 0.3033(2) 0.0389(9) Uani 1 1 d . . .
C27 C 0.8098(3) 0.75031(13) 0.2626(2) 0.0328(8) Uani 1 1 d . . .
H27 H 0.8311 0.7674 0.2168 0.039 Uiso 1 1 calc R . .
C28 C 0.6293(3) 0.81712(15) 0.2746(2) 0.0409(9) Uani 1 1 d . . .
C29 C 0.7880(4) 0.48974(17) 0.5042(2) 0.0433(9) Uani 1 1 d . . .
H29A H 0.7925 0.4518 0.5052 0.052 Uiso 1 1 calc R . .
C30 C 0.9348(4) 0.4887(2) 0.6129(3) 0.0743(15) Uani 1 1 d . . .
H30A H 0.9337 0.4502 0.6027 0.111 Uiso 1 1 calc R . .
H30B H 0.9022 0.4955 0.6632 0.111 Uiso 1 1 calc R . .
H30C H 1.0208 0.5021 0.6105 0.111 Uiso 1 1 calc R . .
C31 C 0.8470(6) 0.5751(2) 0.5592(3) 0.0954(19) Uani 1 1 d . . .
H31A H 0.7970 0.5880 0.5157 0.143 Uiso 1 1 calc R . .
H31B H 0.9310 0.5907 0.5578 0.143 Uiso 1 1 calc R . .
H31C H 0.8067 0.5858 0.6060 0.143 Uiso 1 1 calc R . .
N1 N 0.8561(3) 0.51638(15) 0.55607(19) 0.0498(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
Co1 O1 2.052(2) . ?
Co1 O4 2.065(2) 2_745 ?
Co1 O12 2.102(2) . ?
Co1 O5 2.105(2) 1_455 ?
Co1 O10 2.112(3) . ?
Co1 O9 2.161(2) . ?
Co2 O3 1.996(3) 2_745 ?
Co2 O2 2.007(2) . ?
Co2 O7 2.013(2) 2_645 ?
Co2 O13 2.131(3) . ?
Co2 O9 2.154(2) . ?
Co2 O11 2.215(5) . ?
Si1 C8 1.863(3) . ?
Si1 C15 1.870(3) . ?
Si1 C1 1.869(3) . ?
Si1 C22 1.875(3) . ?
O1 C7 1.238(4) . ?
O2 C7 1.244(4) . ?
O3 C14 1.248(4) . ?
O3 Co2 1.996(3) 2_755 ?
O4 C14 1.250(4) . ?
O4 Co1 2.065(2) 2_755 ?
O5 C21 1.260(4) . ?
O5 Co1 2.105(2) 1_655 ?
O6 C21 1.237(4) . ?
O7 C28 1.249(4) . ?
O7 Co2 2.013(2) 2_655 ?
O8 C28 1.252(4) . ?
O10 C29 1.214(4) . ?
C1 C2 1.368(5) . ?
C1 C6 1.393(4) . ?
C2 C3 1.384(5) . ?
C3 C4 1.384(5) . ?
C4 C5 1.367(5) . ?
C5 C6 1.384(4) . ?
C5 C7 1.507(4) . ?
C8 C9 1.384(4) . ?
C8 C13 1.393(5) . ?
C9 C10 1.398(4) . ?
C10 C11 1.376(5) . ?
C10 C14 1.490(5) . ?
C11 C12 1.376(5) . ?
C12 C13 1.372(5) . ?
C15 C20 1.383(5) . ?
C15 C16 1.406(4) . ?
C16 C17 1.385(5) . ?
C17 C18 1.375(5) . ?
C17 C21 1.505(4) . ?
C18 C19 1.381(5) . ?
C19 C20 1.388(5) . ?
C22 C23 1.391(5) . ?
C22 C27 1.393(4) . ?
C23 C24 1.365(5) . ?
C24 C25 1.372(5) . ?
C25 C26 1.379(5) . ?
C26 C27 1.390(4) . ?
C26 C28 1.502(5) . ?
C29 N1 1.309(5) . ?
C30 N1 1.439(6) . ?
C31 N1 1.443(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
O1 Co1 O4 94.35(11) . 2_745 ?
O1 Co1 O12 177.81(10) . . ?
O4 Co1 O12 87.08(10) 2_745 . ?
O1 Co1 O5 90.08(10) . 1_455 ?
O4 Co1 O5 173.68(10) 2_745 1_455 ?
O12 Co1 O5 88.37(10) . 1_455 ?
O1 Co1 O10 89.47(10) . . ?
O4 Co1 O10 90.13(10) 2_745 . ?
O12 Co1 O10 88.88(11) . . ?
O5 Co1 O10 85.39(10) 1_455 . ?
O1 Co1 O9 92.30(9) . . ?
O4 Co1 O9 94.01(9) 2_745 . ?
O12 Co1 O9 89.24(10) . . ?
O5 Co1 O9 90.31(9) 1_455 . ?
O10 Co1 O9 175.36(9) . . ?
O3 Co2 O2 95.18(13) 2_745 . ?
O3 Co2 O7 96.66(12) 2_745 2_645 ?
O2 Co2 O7 165.94(12) . 2_645 ?
O3 Co2 O13 95.26(12) 2_745 . ?
O2 Co2 O13 88.03(11) . . ?
O7 Co2 O13 83.36(11) 2_645 . ?
O3 Co2 O9 88.43(10) 2_745 . ?
O2 Co2 O9 96.82(9) . . ?
O7 Co2 O9 91.06(10) 2_645 . ?
O13 Co2 O9 173.63(10) . . ?
O3 Co2 O11 177.15(16) 2_745 . ?
O2 Co2 O11 82.73(16) . . ?
O7 Co2 O11 85.67(16) 2_645 . ?
O13 Co2 O11 86.63(16) . . ?
O9 Co2 O11 89.89(14) . . ?
C8 Si1 C15 110.04(14) . . ?
C8 Si1 C1 111.06(15) . . ?
C15 Si1 C1 107.62(15) . . ?
C8 Si1 C22 108.23(14) . . ?
C15 Si1 C22 110.45(14) . . ?
C1 Si1 C22 109.45(14) . . ?
C7 O1 Co1 135.5(2) . . ?
C7 O2 Co2 135.3(2) . . ?
C14 O3 Co2 138.7(2) . 2_755 ?
C14 O4 Co1 131.8(2) . 2_755 ?
C21 O5 Co1 126.4(2) . 1_655 ?
C28 O7 Co2 130.7(3) . 2_655 ?
Co2 O9 Co1 111.78(9) . . ?
C29 O10 Co1 126.3(3) . . ?
C2 C1 C6 117.6(3) . . ?
C2 C1 Si1 120.9(2) . . ?
C6 C1 Si1 121.3(2) . . ?
C1 C2 C3 121.5(3) . . ?
C2 C3 C4 119.6(3) . . ?
C5 C4 C3 120.4(3) . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 C7 120.4(3) . . ?
C6 C5 C7 120.6(3) . . ?
C5 C6 C1 121.9(3) . . ?
O1 C7 O2 127.0(3) . . ?
O1 C7 C5 117.7(3) . . ?
O2 C7 C5 115.3(3) . . ?
C9 C8 C13 116.9(3) . . ?
C9 C8 Si1 118.9(2) . . ?
C13 C8 Si1 123.9(2) . . ?
C8 C9 C10 122.4(3) . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 C14 123.2(3) . . ?
C9 C10 C14 118.3(3) . . ?
C10 C11 C12 120.3(3) . . ?
C13 C12 C11 120.3(4) . . ?
C12 C13 C8 121.5(3) . . ?
O3 C14 O4 126.7(3) . . ?
O3 C14 C10 115.9(3) . . ?
O4 C14 C10 117.4(3) . . ?
C20 C15 C16 117.1(3) . . ?
C20 C15 Si1 122.4(2) . . ?
C16 C15 Si1 120.5(2) . . ?
C17 C16 C15 122.1(3) . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 C21 121.6(3) . . ?
C16 C17 C21 119.2(3) . . ?
C17 C18 C19 120.1(3) . . ?
C18 C19 C20 120.4(3) . . ?
C15 C20 C19 121.1(3) . . ?
O6 C21 O5 124.8(3) . . ?
O6 C21 C17 118.0(3) . . ?
O5 C21 C17 117.2(3) . . ?
C23 C22 C27 117.5(3) . . ?
C23 C22 Si1 121.4(2) . . ?
C27 C22 Si1 121.0(2) . . ?
C24 C23 C22 121.6(3) . . ?
C23 C24 C25 120.2(3) . . ?
C24 C25 C26 120.3(3) . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 C28 120.1(3) . . ?
C27 C26 C28 120.5(3) . . ?
C26 C27 C22 121.0(3) . . ?
O7 C28 O8 124.8(3) . . ?
O7 C28 C26 115.7(3) . . ?
O8 C28 C26 119.5(3) . . ?
O10 C29 N1 125.4(4) . . ?
C29 N1 C30 122.0(4) . . ?
C29 N1 C31 119.1(4) . . ?
C30 N1 C31 118.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.11
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.076
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 748 217 ' '
2 -0.500 1.000 0.500 748 217 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1431922'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H24 Co2 N3 O11.50 Si'
_chemical_formula_weight         912.60

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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                   12.2029(13)
_cell_length_b                   13.6985(16)
_cell_length_c                   14.8530(17)
_cell_angle_alpha                104.571(2)
_cell_angle_beta                 107.562(2)
_cell_angle_gamma                102.410(2)
_cell_volume                     2174.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             926
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13702
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         26.01
_reflns_number_total             8492
_reflns_number_gt                5855
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1623P)²+0.0000P] 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         8492
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.2550
_refine_ls_wR_factor_gt          0.2280
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.003

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
O11 O 1.1300(3) 0.5437(3) 0.5827(3) 0.0353(9) Uani 1 1 d . . .
Co1 Co 1.06752(6) 0.65297(5) 0.66991(5) 0.0275(2) Uani 1 1 d . . .
Co2 Co 0.83748(6) 0.73003(6) 0.72814(6) 0.0348(2) Uani 1 1 d . . .
Si1 Si 0.50863(12) 0.24924(11) 0.74194(10) 0.0252(3) Uani 1 1 d . . .
O1 O 0.9175(3) 0.5156(3) 0.6248(3) 0.0360(9) Uani 1 1 d . . .
O2 O 0.8328(4) 0.5779(3) 0.7307(3) 0.0398(9) Uani 1 1 d . . .
O3 O 0.2014(3) 0.3138(4) 0.4258(3) 0.0450(10) Uani 1 1 d . . .
O4 O 0.0323(3) 0.3184(3) 0.4547(3) 0.0375(9) Uani 1 1 d . . .
O5 O 0.2215(3) -0.2268(3) 0.6945(3) 0.0377(9) Uani 1 1 d . . .
O6 O 0.1644(4) -0.0840(3) 0.7341(4) 0.0547(12) Uani 1 1 d . . .
O7 O 0.8473(3) 0.3874(3) 1.2091(3) 0.0390(9) Uani 1 1 d . . .
O8 O 0.8418(4) 0.2551(4) 1.0839(3) 0.0565(13) Uani 1 1 d . . .
O9 O 1.0223(3) 0.7726(3) 0.7656(3) 0.0327(8) Uani 1 1 d . . .
O10 O 0.8415(5) 0.8857(4) 0.7211(5) 0.0723(15) Uani 1 1 d . . .
O1W O 0.0000 0.5000 0.0000 0.60(3) Uani 1 2 d S . .
C1 C 0.1376(5) 0.3097(4) 0.4774(4) 0.0341(12) Uani 1 1 d . . .
C2 C 0.1919(4) 0.2968(4) 0.5780(4) 0.0306(11) Uani 1 1 d . . .
C3 C 0.3067(4) 0.2863(4) 0.6086(4) 0.0297(11) Uani 1 1 d . . .
H3A H 0.3508 0.2893 0.5676 0.036 Uiso 1 1 calc R . .
C4 C 0.1266(5) 0.2942(4) 0.6387(4) 0.0364(12) Uani 1 1 d . . .
H4A H 0.0497 0.3014 0.6183 0.044 Uiso 1 1 calc R . .
C5 C 0.2381(5) -0.1303(4) 0.7177(4) 0.0360(13) Uani 1 1 d . . .
C6 C 0.3590(5) -0.0618(4) 0.7286(4) 0.0315(12) Uani 1 1 d . . .
C7 C 0.4549(5) -0.1004(5) 0.7379(5) 0.0443(15) Uani 1 1 d . . .
H7A H 0.4451 -0.1697 0.7375 0.053 Uiso 1 1 calc R . .
C8 C 0.8160(5) 0.3358(5) 1.1174(4) 0.0356(12) Uani 1 1 d . . .
C9 C 0.7393(5) 0.3746(4) 1.0437(4) 0.0326(12) Uani 1 1 d . . .
C10 C 0.7272(6) 0.4744(5) 1.0742(4) 0.0444(15) Uani 1 1 d . . .
H10A H 0.7678 0.5184 1.1409 0.053 Uiso 1 1 calc R . .
C11 C 0.6550(6) 0.5089(5) 1.0062(5) 0.0519(17) Uani 1 1 d . . .
H11A H 0.6504 0.5775 1.0260 0.062 Uiso 1 1 calc R . .
C12 C 0.6745(5) 0.3079(4) 0.9438(4) 0.0306(11) Uani 1 1 d . . .
H12A H 0.6832 0.2410 0.9229 0.037 Uiso 1 1 calc R . .
C13 C 0.4843(4) 0.1076(4) 0.7366(4) 0.0289(11) Uani 1 1 d . . .
C14 C 0.3751(4) 0.0426(4) 0.7290(4) 0.0287(11) Uani 1 1 d . . .
H14A H 0.3104 0.0694 0.7239 0.034 Uiso 1 1 calc R . .
C15 C 0.5787(5) 0.0645(5) 0.7470(5) 0.0415(14) Uani 1 1 d . . .
H15A H 0.6536 0.1064 0.7537 0.050 Uiso 1 1 calc R . .
C16 C 0.5659(6) -0.0384(5) 0.7478(5) 0.0486(16) Uani 1 1 d . . .
H16A H 0.6309 -0.0650 0.7548 0.058 Uiso 1 1 calc R . .
C17 C 0.5978(4) 0.2761(4) 0.6620(4) 0.0295(11) Uani 1 1 d . . .
C18 C 0.5914(6) 0.1968(5) 0.5809(5) 0.0467(15) Uani 1 1 d . . .
H18A H 0.5363 0.1295 0.5609 0.056 Uiso 1 1 calc R . .
C19 C 0.6784(5) 0.3755(4) 0.6862(4) 0.0301(11) Uani 1 1 d . . .
H19A H 0.6822 0.4313 0.7391 0.036 Uiso 1 1 calc R . .
C20 C 0.7534(5) 0.3952(4) 0.6352(4) 0.0328(12) Uani 1 1 d . . .
C21 C 0.7458(6) 0.3120(5) 0.5551(5) 0.0491(16) Uani 1 1 d . . .
H21A H 0.7961 0.3231 0.5200 0.059 Uiso 1 1 calc R . .
C22 C 0.8408(5) 0.5049(4) 0.6658(4) 0.0321(12) Uani 1 1 d . . .
C23 C 0.6306(7) 0.7043(7) 0.7929(7) 0.067(2) Uani 1 1 d . . .
C24 C 0.7384(8) 0.7742(7) 0.8855(7) 0.071(2) Uani 1 1 d . . .
C25 C 0.9424(9) 0.8527(10) 0.9595(8) 0.115(4) Uani 1 1 d . . .
H25A H 1.0183 0.8661 0.9552 0.138 Uiso 1 1 calc R . .
C26 C 0.5184(8) 0.6756(8) 0.7998(9) 0.086(3) Uani 1 1 d . . .
C27 C 0.5106(13) 0.7219(14) 0.8981(12) 0.134(6) Uani 1 1 d . . .
H27A H 0.4352 0.7033 0.9031 0.161 Uiso 1 1 calc R . .
C28 C 0.3573(4) 0.2712(4) 0.7000(4) 0.0286(11) Uani 1 1 d . . .
C29 C 0.2895(5) 0.2701(4) 0.7587(4) 0.0346(12) Uani 1 1 d . . .
H29A H 0.3221 0.2616 0.8204 0.041 Uiso 1 1 calc R . .
C30 C 0.1757(5) 0.2808(5) 0.7309(4) 0.0386(13) Uani 1 1 d . . .
H30A H 0.1324 0.2792 0.7727 0.046 Uiso 1 1 calc R . .
C31 C 0.5893(5) 0.4408(5) 0.9077(4) 0.0419(14) Uani 1 1 d . . .
H31A H 0.5386 0.4638 0.8629 0.050 Uiso 1 1 calc R . .
C32 C 0.5973(4) 0.3398(4) 0.8748(4) 0.0285(11) Uani 1 1 d . . .
C33 C 0.6091(12) 0.7918(11) 0.9842(10) 0.108(4) Uani 1 1 d . . .
H33A H 0.5986 0.8212 1.0434 0.129 Uiso 1 1 calc R . .
C34 C 0.7227(10) 0.8162(9) 0.9788(8) 0.089(3) Uani 1 1 d . . .
C35 C 0.8316(13) 0.8833(10) 1.0633(9) 0.116(4) Uani 1 1 d . . .
H35A H 0.8272 0.9143 1.1249 0.139 Uiso 1 1 calc R . .
C36 C 0.9367(13) 0.9010(11) 1.0540(8) 0.129(5) Uani 1 1 d . . .
H36A H 1.0068 0.9447 1.1086 0.155 Uiso 1 1 calc R . .
C37 C 0.6656(7) 0.2151(5) 0.5282(5) 0.061(2) Uani 1 1 d . . .
H37A H 0.6601 0.1600 0.4738 0.073 Uiso 1 1 calc R . .
C38 C 0.8924(17) 0.9188(13) 0.6645(13) 0.079(7) Uiso 0.57(3) 1 d P . .
C38' C 0.800(3) 0.900(2) 0.660(2) 0.084(10) Uiso 0.43(3) 1 d P . .
C39 C 0.4283(10) 0.6117(8) 0.7167(11) 0.106(4) Uani 1 1 d . . .
H39A H 0.3528 0.5860 0.7195 0.128 Uiso 1 1 calc R . .
C40 C 0.5585(7) 0.6186(7) 0.6279(8) 0.083(3) Uani 1 1 d . . .
H40A H 0.5688 0.5948 0.5675 0.100 Uiso 1 1 calc R . .
C41 C 0.4404(9) 0.5821(9) 0.6284(12) 0.107(4) Uani 1 1 d . . .
H41A H 0.3745 0.5395 0.5698 0.128 Uiso 1 1 calc R . .
C42 C 0.729(3) 0.989(2) 0.562(2) 0.280(13) Uiso 1 1 d . . .
C43 C 0.908(3) 1.001(3) 0.532(3) 0.322(15) Uiso 1 1 d . . .
N1 N 0.8502(5) 0.7915(5) 0.8790(4) 0.0604(16) Uani 1 1 d . . .
N2 N 0.6521(5) 0.6822(5) 0.7051(5) 0.0572(15) Uani 1 1 d . . .
N3 N 0.8473(13) 0.9827(10) 0.6230(10) 0.150(4) Uiso 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
O11 Co1 2.147(4) . ?
Co1 O7 2.058(4) 2_767 ?
Co1 O4 2.067(4) 2_666 ?
Co1 O5 2.081(3) 1_665 ?
Co1 O1 2.118(3) . ?
Co1 O9 2.168(4) . ?
Co2 O9 2.062(3) . ?
Co2 O2 2.082(4) . ?
Co2 O3 2.085(4) 2_666 ?
Co2 N2 2.108(5) . ?
Co2 N1 2.131(6) . ?
Co2 O10 2.152(6) . ?
Si1 C32 1.873(5) . ?
Si1 C13 1.876(5) . ?
Si1 C28 1.878(5) . ?
Si1 C17 1.885(5) . ?
O1 C22 1.264(6) . ?
O2 C22 1.246(7) . ?
O3 C1 1.249(7) . ?
O3 Co2 2.085(4) 2_666 ?
O4 C1 1.267(6) . ?
O4 Co1 2.067(4) 2_666 ?
O5 C5 1.234(6) . ?
O5 Co1 2.081(3) 1_445 ?
O6 C5 1.252(7) . ?
O7 C8 1.261(7) . ?
O7 Co1 2.058(4) 2_767 ?
O8 C8 1.238(7) . ?
O10 C38' 0.99(3) . ?
O10 C38 1.298(19) . ?
C1 C2 1.513(7) . ?
C2 C4 1.373(8) . ?
C2 C3 1.388(7) . ?
C3 C28 1.398(7) . ?
C3 H3A 0.9300 . ?
C4 C30 1.396(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.506(7) . ?
C6 C7 1.368(8) . ?
C6 C14 1.400(7) . ?
C7 C16 1.378(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.498(7) . ?
C9 C10 1.383(8) . ?
C9 C12 1.401(7) . ?
C10 C11 1.380(8) . ?
C10 H10A 0.9300 . ?
C11 C31 1.392(9) . ?
C11 H11A 0.9300 . ?
C12 C32 1.395(7) . ?
C12 H12A 0.9300 . ?
C13 C15 1.389(8) . ?
C13 C14 1.389(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.388(8) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.375(8) . ?
C17 C19 1.384(7) . ?
C18 C37 1.387(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.378(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.388(8) . ?
C20 C22 1.510(7) . ?
C21 C37 1.348(9) . ?
C21 H21A 0.9300 . ?
C23 N2 1.379(10) . ?
C23 C26 1.383(10) . ?
C23 C24 1.498(13) . ?
C24 N1 1.370(10) . ?
C24 C34 1.447(12) . ?
C25 N1 1.295(11) . ?
C25 C36 1.423(13) . ?
C25 H25A 0.9300 . ?
C26 C39 1.312(14) . ?
C26 C27 1.480(17) . ?
C27 C33 1.399(18) . ?
C27 H27A 0.9300 . ?
C28 C29 1.373(8) . ?
C29 C30 1.376(8) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.381(8) . ?
C31 H31A 0.9300 . ?
C33 C34 1.386(15) . ?
C33 H33A 0.9300 . ?
C34 C35 1.440(16) . ?
C35 C36 1.308(15) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C38' 1.08(3) . ?
C38 N3 1.31(2) . ?
C38' N3 1.47(3) . ?
C39 C41 1.334(16) . ?
C39 H39A 0.9300 . ?
C40 N2 1.288(10) . ?
C40 C41 1.424(12) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 N3 1.49(3) . ?
C43 N3 1.77(3) . ?

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
O7 Co1 O4 174.58(15) 2_767 2_666 ?
O7 Co1 O5 93.64(16) 2_767 1_665 ?
O4 Co1 O5 91.77(15) 2_666 1_665 ?
O7 Co1 O1 88.75(15) 2_767 . ?
O4 Co1 O1 85.85(15) 2_666 . ?
O5 Co1 O1 170.25(15) 1_665 . ?
O7 Co1 O11 87.28(15) 2_767 . ?
O4 Co1 O11 92.52(15) 2_666 . ?
O5 Co1 O11 88.02(14) 1_665 . ?
O1 Co1 O11 82.65(14) . . ?
O7 Co1 O9 90.62(15) 2_767 . ?
O4 Co1 O9 90.04(15) 2_666 . ?
O5 Co1 O9 87.09(14) 1_665 . ?
O1 Co1 O9 102.35(14) . . ?
O11 Co1 O9 174.55(13) . . ?
O9 Co2 O2 90.49(15) . . ?
O9 Co2 O3 93.82(15) . 2_666 ?
O2 Co2 O3 93.35(17) . 2_666 ?
O9 Co2 N2 173.4(2) . . ?
O2 Co2 N2 86.0(2) . . ?
O3 Co2 N2 91.9(2) 2_666 . ?
O9 Co2 N1 94.42(19) . . ?
O2 Co2 N1 95.1(2) . . ?
O3 Co2 N1 168.1(2) 2_666 . ?
N2 Co2 N1 80.4(2) . . ?
O9 Co2 O10 89.54(19) . . ?
O2 Co2 O10 178.4(2) . . ?
O3 Co2 O10 85.0(2) 2_666 . ?
N2 Co2 O10 94.2(2) . . ?
N1 Co2 O10 86.5(3) . . ?
C32 Si1 C13 109.3(2) . . ?
C32 Si1 C28 108.0(2) . . ?
C13 Si1 C28 108.8(2) . . ?
C32 Si1 C17 109.1(2) . . ?
C13 Si1 C17 108.4(2) . . ?
C28 Si1 C17 113.1(2) . . ?
C22 O1 Co1 125.5(4) . . ?
C22 O2 Co2 127.0(3) . . ?
C1 O3 Co2 133.7(4) . 2_666 ?
C1 O4 Co1 128.3(4) . 2_666 ?
C5 O5 Co1 128.4(4) . 1_445 ?
C8 O7 Co1 127.5(4) . 2_767 ?
Co2 O9 Co1 110.10(16) . . ?
C38' O10 C38 54.3(16) . . ?
C38' O10 Co2 124.3(15) . . ?
C38 O10 Co2 117.6(8) . . ?
O3 C1 O4 126.0(5) . . ?
O3 C1 C2 117.5(5) . . ?
O4 C1 C2 116.5(5) . . ?
C4 C2 C3 119.9(5) . . ?
C4 C2 C1 119.8(5) . . ?
C3 C2 C1 120.3(5) . . ?
C2 C3 C28 121.3(5) . . ?
C2 C3 H3A 119.3 . . ?
C28 C3 H3A 119.3 . . ?
C2 C4 C30 120.0(5) . . ?
C2 C4 H4A 120.0 . . ?
C30 C4 H4A 120.0 . . ?
O5 C5 O6 126.1(5) . . ?
O5 C5 C6 116.7(5) . . ?
O6 C5 C6 117.2(5) . . ?
C7 C6 C14 118.8(5) . . ?
C7 C6 C5 120.9(5) . . ?
C14 C6 C5 120.4(5) . . ?
C6 C7 C16 121.3(5) . . ?
C6 C7 H7A 119.4 . . ?
C16 C7 H7A 119.4 . . ?
O8 C8 O7 125.3(5) . . ?
O8 C8 C9 118.0(5) . . ?
O7 C8 C9 116.8(5) . . ?
C10 C9 C12 119.2(5) . . ?
C10 C9 C8 120.7(5) . . ?
C12 C9 C8 120.0(5) . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C31 119.7(6) . . ?
C10 C11 H11A 120.2 . . ?
C31 C11 H11A 120.2 . . ?
C32 C12 C9 121.3(5) . . ?
C32 C12 H12A 119.4 . . ?
C9 C12 H12A 119.4 . . ?
C15 C13 C14 116.3(5) . . ?
C15 C13 Si1 120.9(4) . . ?
C14 C13 Si1 122.6(4) . . ?
C13 C14 C6 122.3(5) . . ?
C13 C14 H14A 118.9 . . ?
C6 C14 H14A 118.9 . . ?
C16 C15 C13 122.8(5) . . ?
C16 C15 H15A 118.6 . . ?
C13 C15 H15A 118.6 . . ?
C7 C16 C15 118.6(6) . . ?
C7 C16 H16A 120.7 . . ?
C15 C16 H16A 120.7 . . ?
C18 C17 C19 116.8(5) . . ?
C18 C17 Si1 121.7(4) . . ?
C19 C17 Si1 121.4(4) . . ?
C17 C18 C37 121.3(5) . . ?
C17 C18 H18A 119.4 . . ?
C37 C18 H18A 119.4 . . ?
C20 C19 C17 122.8(5) . . ?
C20 C19 H19A 118.6 . . ?
C17 C19 H19A 118.6 . . ?
C19 C20 C21 118.3(5) . . ?
C19 C20 C22 120.4(5) . . ?
C21 C20 C22 121.3(5) . . ?
C37 C21 C20 120.2(6) . . ?
C37 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
O2 C22 O1 125.0(5) . . ?
O2 C22 C20 117.4(5) . . ?
O1 C22 C20 117.6(5) . . ?
N2 C23 C26 125.6(9) . . ?
N2 C23 C24 115.2(6) . . ?
C26 C23 C24 119.0(9) . . ?
N1 C24 C34 122.4(9) . . ?
N1 C24 C23 117.7(7) . . ?
C34 C24 C23 119.9(8) . . ?
N1 C25 C36 125.1(10) . . ?
N1 C25 H25A 117.4 . . ?
C36 C25 H25A 117.4 . . ?
C39 C26 C23 116.0(12) . . ?
C39 C26 C27 126.4(11) . . ?
C23 C26 C27 117.5(11) . . ?
C33 C27 C26 124.3(10) . . ?
C33 C27 H27A 117.9 . . ?
C26 C27 H27A 117.9 . . ?
C29 C28 C3 116.9(5) . . ?
C29 C28 Si1 120.0(4) . . ?
C3 C28 Si1 123.1(4) . . ?
C28 C29 C30 123.3(5) . . ?
C28 C29 H29A 118.4 . . ?
C30 C29 H29A 118.4 . . ?
C29 C30 C4 118.6(5) . . ?
C29 C30 H30A 120.7 . . ?
C4 C30 H30A 120.7 . . ?
C32 C31 C11 121.7(5) . . ?
C32 C31 H31A 119.2 . . ?
C11 C31 H31A 119.2 . . ?
C31 C32 C12 117.8(5) . . ?
C31 C32 Si1 121.1(4) . . ?
C12 C32 Si1 121.1(4) . . ?
C34 C33 C27 118.3(11) . . ?
C34 C33 H33A 120.8 . . ?
C27 C33 H33A 120.8 . . ?
C33 C34 C35 123.4(10) . . ?
C33 C34 C24 120.9(11) . . ?
C35 C34 C24 115.7(9) . . ?
C36 C35 C34 120.5(10) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C35 C36 C25 119.2(11) . . ?
C35 C36 H36A 120.4 . . ?
C25 C36 H36A 120.4 . . ?
C21 C37 C18 120.6(6) . . ?
C21 C37 H37A 119.7 . . ?
C18 C37 H37A 119.7 . . ?
C38' C38 O10 48.0(17) . . ?
C38' C38 N3 74.9(19) . . ?
O10 C38 N3 115.8(15) . . ?
O10 C38' C38 78(2) . . ?
O10 C38' N3 128(2) . . ?
C38 C38' N3 59.8(16) . . ?
C26 C39 C41 122.8(13) . . ?
C26 C39 H39A 118.6 . . ?
C41 C39 H39A 118.6 . . ?
N2 C40 C41 124.7(10) . . ?
N2 C40 H40A 117.7 . . ?
C41 C40 H40A 117.7 . . ?
C39 C41 C40 117.0(12) . . ?
C39 C41 H41A 121.5 . . ?
C40 C41 H41A 121.5 . . ?
C25 N1 C24 117.0(7) . . ?
C25 N1 Co2 130.3(6) . . ?
C24 N1 Co2 112.0(5) . . ?
C40 N2 C23 113.3(7) . . ?
C40 N2 Co2 131.5(6) . . ?
C23 N2 Co2 113.6(5) . . ?
C38 N3 C38' 45.3(12) . . ?
C38 N3 C42 140.4(19) . . ?
C38' N3 C42 97.7(18) . . ?
C38 N3 C43 109.7(16) . . ?
C38' N3 C43 141.1(17) . . ?
C42 N3 C43 91.5(17) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.142
####################################################################### 
# 
# 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_2_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1431923'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H27 N3 O10 Si Zn2'
_chemical_formula_weight         820.44

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'
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   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                   16.5492(19)
_cell_length_b                   14.8523(15)
_cell_length_c                   17.7313(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.758(2)
_cell_angle_gamma                90.00
_cell_volume                     4018.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25018
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         26.07
_reflns_number_total             7950
_reflns_number_gt                5545
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1639P)²+0.0000P] 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         7950
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.2227
_refine_ls_wR_factor_gt          0.2043
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.009

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
C1 C 0.8790(3) 0.8110(3) 0.3187(3) 0.0391(11) Uani 1 1 d . . .
C2 C 0.7864(3) 0.7931(3) 0.3063(3) 0.0383(10) Uani 1 1 d . . .
C3 C 0.7593(3) 0.7116(3) 0.3255(3) 0.0342(10) Uani 1 1 d . . .
H3A H 0.8008 0.6664 0.3468 0.041 Uiso 1 1 calc R . .
C4 C 0.6727(3) 0.6935(3) 0.3146(3) 0.0392(11) Uani 1 1 d . . .
C5 C 0.6147(4) 0.7652(4) 0.2859(6) 0.097(3) Uani 1 1 d . . .
H5A H 0.5566 0.7578 0.2795 0.116 Uiso 1 1 calc R . .
C6 C 0.6417(5) 0.8478(5) 0.2666(7) 0.118(4) Uani 1 1 d . . .
H6A H 0.6014 0.8945 0.2474 0.142 Uiso 1 1 calc R . .
C7 C 0.7265(4) 0.8610(4) 0.2755(5) 0.085(2) Uani 1 1 d . . .
H7A H 0.7435 0.9158 0.2608 0.102 Uiso 1 1 calc R . .
C8 C 0.8268(3) 0.3299(3) 0.5464(3) 0.0410(11) Uani 1 1 d . . .
C9 C 0.7963(3) 0.4265(3) 0.5350(3) 0.0396(11) Uani 1 1 d . . .
C10 C 0.7444(3) 0.4575(3) 0.4583(3) 0.0387(10) Uani 1 1 d . . .
H10A H 0.7294 0.4184 0.4139 0.046 Uiso 1 1 calc R . .
C11 C 0.7135(3) 0.5466(3) 0.4453(3) 0.0377(10) Uani 1 1 d . . .
C12 C 0.7386(4) 0.6042(3) 0.5114(3) 0.0512(13) Uani 1 1 d . . .
H12A H 0.7204 0.6640 0.5037 0.061 Uiso 1 1 calc R . .
C13 C 0.7907(4) 0.5740(4) 0.5893(4) 0.0595(15) Uani 1 1 d . . .
H13A H 0.8058 0.6129 0.6338 0.071 Uiso 1 1 calc R . .
C14 C 0.8201(3) 0.4856(4) 0.6005(3) 0.0477(12) Uani 1 1 d . . .
H14A H 0.8561 0.4658 0.6524 0.057 Uiso 1 1 calc R . .
C15 C 0.7351(4) 0.4294(4) 0.1151(3) 0.0566(14) Uani 1 1 d . . .
C16 C 0.6893(4) 0.4226(3) 0.1709(3) 0.0484(12) Uani 1 1 d . . .
C17 C 0.6845(3) 0.4963(3) 0.2178(3) 0.0402(11) Uani 1 1 d . . .
H17A H 0.7127 0.5495 0.2146 0.048 Uiso 1 1 calc R . .
C18 C 0.6394(3) 0.4929(3) 0.2687(3) 0.0399(11) Uani 1 1 d . . .
C19 C 0.5969(4) 0.4106(4) 0.2700(4) 0.0607(15) Uani 1 1 d . . .
H19A H 0.5636 0.4063 0.3017 0.073 Uiso 1 1 calc R . .
C20 C 0.6031(5) 0.3378(4) 0.2265(5) 0.082(2) Uani 1 1 d . . .
H20A H 0.5765 0.2838 0.2304 0.098 Uiso 1 1 calc R . .
C21 C 0.6487(4) 0.3446(4) 0.1768(4) 0.0681(17) Uani 1 1 d . . .
H21A H 0.6520 0.2948 0.1463 0.082 Uiso 1 1 calc R . .
C22 C 0.2903(4) 0.6100(4) 0.1730(4) 0.0507(13) Uani 1 1 d . . .
C23 C 0.3649(3) 0.5985(3) 0.2554(3) 0.0428(11) Uani 1 1 d . . .
C24 C 0.4521(3) 0.5941(3) 0.2614(3) 0.0385(10) Uani 1 1 d . . .
H24A H 0.4631 0.5958 0.2138 0.046 Uiso 1 1 calc R . .
C25 C 0.5218(3) 0.5873(3) 0.3359(3) 0.0363(10) Uani 1 1 d . . .
C26 C 0.5025(4) 0.5838(4) 0.4059(4) 0.0605(16) Uani 1 1 d . . .
H26A H 0.5478 0.5793 0.4571 0.073 Uiso 1 1 calc R . .
C27 C 0.4163(5) 0.5869(5) 0.3996(4) 0.076(2) Uani 1 1 d . . .
H27A H 0.4042 0.5833 0.4465 0.091 Uiso 1 1 calc R . .
C28 C 0.3487(4) 0.5954(4) 0.3243(4) 0.0556(14) Uani 1 1 d . . .
H28A H 0.2913 0.5990 0.3209 0.067 Uiso 1 1 calc R . .
C29 C 1.1179(3) 0.7831(3) 0.2265(3) 0.0439(12) Uani 1 1 d . . .
H29A H 1.1514 0.7334 0.2521 0.053 Uiso 1 1 calc R . .
C30 C 1.1115(4) 0.8177(3) 0.1547(3) 0.0447(12) Uani 1 1 d . . .
H30A H 1.1394 0.7969 0.1215 0.054 Uiso 1 1 calc R . .
C31 C 1.0311(3) 0.8954(3) 0.2022(2) 0.0349(10) Uani 1 1 d . . .
H31A H 0.9930 0.9389 0.2070 0.042 Uiso 1 1 calc R . .
C35 C 0.9003(10) 0.6654(10) 0.1545(10) 0.187(7) Uani 1 1 d . . .
H35A H 0.9257 0.6359 0.2067 0.281 Uiso 1 1 calc R . .
H35B H 0.8434 0.6881 0.1470 0.281 Uiso 1 1 calc R . .
H35C H 0.9373 0.7144 0.1526 0.281 Uiso 1 1 calc R . .
C36 C 0.8569(10) 0.6374(9) 0.0087(7) 0.168(6) Uani 1 1 d . . .
H36A H 0.8537 0.5905 -0.0297 0.252 Uiso 1 1 calc R . .
H36B H 0.8941 0.6848 0.0041 0.252 Uiso 1 1 calc R . .
H36C H 0.7992 0.6608 -0.0028 0.252 Uiso 1 1 calc R . .
N1 N 1.0668(2) 0.8328(3) 0.2561(2) 0.0343(8) Uani 1 1 d . . .
N2 N 1.0559(2) 0.8895(2) 0.1397(2) 0.0330(8) Uani 1 1 d . . .
N3 N 0.8922(5) 0.6015(4) 0.0900(4) 0.0807(17) Uani 1 1 d . . .
O1 O 0.9021(2) 0.8843(2) 0.3005(2) 0.0546(10) Uani 1 1 d . . .
O2 O 0.9343(2) 0.7476(2) 0.3483(2) 0.0480(9) Uani 1 1 d . . .
O3 O 0.8804(2) 0.3075(2) 0.6134(2) 0.0463(8) Uani 1 1 d . . .
O4 O 0.7927(3) 0.2790(2) 0.4841(2) 0.0528(9) Uani 1 1 d . . .
O5 O 0.2171(3) 0.6258(3) 0.1698(3) 0.0808(14) Uani 1 1 d . . .
O6 O 0.3100(3) 0.6074(3) 0.1103(3) 0.0722(12) Uani 1 1 d . . .
O7 O 0.7306(3) 0.3600(3) 0.0718(3) 0.0773(13) Uani 1 1 d . . .
O8 O 0.7743(5) 0.4966(4) 0.1134(4) 0.121(3) Uani 1 1 d . . .
O9 O 1.0963(2) 0.8891(3) 0.4504(2) 0.0537(9) Uani 1 1 d . . .
O1W O 0.9386(4) 0.0461(4) 0.3928(5) 0.131(2) Uani 1 1 d . . .
C32 C 1.0275(3) 0.9465(3) 0.0682(2) 0.0315(9) Uani 1 1 d . . .
Si1 Si 0.63725(8) 0.58249(8) 0.34062(8) 0.0334(3) Uani 1 1 d . . .
Zn1 Zn 1.04732(3) 0.80535(4) 0.35899(3) 0.0400(2) Uani 1 1 d . . .
Zn2 Zn 1.21712(4) 0.85496(4) 0.50932(4) 0.0495(2) Uani 1 1 d . . .
C33 C 0.9983(4) 0.9071(3) -0.0082(3) 0.0390(11) Uani 1 1 d . . .
H33 H 0.9981 0.8448 -0.0133 0.047 Uiso 1 1 calc R . .
C34 C 1.0306(3) 1.0388(3) 0.0771(3) 0.0379(11) Uani 1 1 d . . .
H34 H 1.0519 1.0646 0.1290 0.046 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
C1 O1 1.237(6) . ?
C1 O2 1.276(6) . ?
C1 C2 1.486(7) . ?
C1 Zn1 2.595(5) . ?
C2 C7 1.372(7) . ?
C2 C3 1.378(6) . ?
C3 C4 1.397(6) . ?
C4 C5 1.392(7) . ?
C4 Si1 1.866(5) . ?
C5 C6 1.392(9) . ?
C6 C7 1.365(9) . ?
C8 O3 1.222(6) . ?
C8 O4 1.276(6) . ?
C8 C9 1.510(7) . ?
C9 C10 1.377(6) . ?
C9 C14 1.386(7) . ?
C10 C11 1.405(6) . ?
C11 C12 1.379(7) . ?
C11 Si1 1.873(5) . ?
C12 C13 1.391(8) . ?
C13 C14 1.387(8) . ?
C15 O8 1.197(8) . ?
C15 O7 1.270(7) . ?
C15 C16 1.463(8) . ?
C16 C21 1.363(8) . ?
C16 C17 1.396(7) . ?
C17 C18 1.378(7) . ?
C18 C19 1.414(7) . ?
C18 Si1 1.852(5) . ?
C19 C20 1.354(8) . ?
C20 C21 1.368(9) . ?
C22 O5 1.215(7) . ?
C22 O6 1.274(7) . ?
C22 C23 1.514(7) . ?
C23 C28 1.350(8) . ?
C23 C24 1.406(6) . ?
C24 C25 1.381(7) . ?
C25 C26 1.397(7) . ?
C25 Si1 1.881(5) . ?
C26 C27 1.387(8) . ?
C27 C28 1.377(9) . ?
C29 C30 1.338(7) . ?
C29 N1 1.371(6) . ?
C30 N2 1.366(6) . ?
C31 N1 1.300(6) . ?
C31 N2 1.324(5) . ?
C35 N3 1.452(12) . ?
C36 N3 1.433(11) . ?
N1 Zn1 2.013(3) . ?
N2 C32 1.444(5) . ?
O2 Zn1 1.999(3) . ?
O3 Zn1 2.006(3) 3_766 ?
O4 Zn2 2.003(4) 3_766 ?
O6 Zn2 1.938(4) 4_475 ?
O7 Zn2 1.947(4) 2_745 ?
O9 Zn2 1.931(4) . ?
O9 Zn1 1.953(4) . ?
C32 C34 1.379(6) . ?
C32 C33 1.380(6) . ?
Zn1 O3 2.006(3) 3_766 ?
Zn1 Zn2 3.1223(8) . ?
Zn2 O6 1.938(4) 4_676 ?
Zn2 O7 1.947(4) 2_755 ?
Zn2 O4 2.003(4) 3_766 ?
C33 C34 1.384(6) 3_775 ?
C34 C33 1.384(6) 3_775 ?

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 C1 O2 120.9(5) . . ?
O1 C1 C2 121.6(4) . . ?
O2 C1 C2 117.5(4) . . ?
O1 C1 Zn1 72.2(3) . . ?
O2 C1 Zn1 48.8(2) . . ?
C2 C1 Zn1 166.1(3) . . ?
C7 C2 C3 119.3(5) . . ?
C7 C2 C1 118.2(4) . . ?
C3 C2 C1 122.5(4) . . ?
C2 C3 C4 123.4(4) . . ?
C5 C4 C3 115.4(4) . . ?
C5 C4 Si1 121.9(4) . . ?
C3 C4 Si1 122.7(3) . . ?
C4 C5 C6 121.5(6) . . ?
C7 C6 C5 120.8(6) . . ?
C6 C7 C2 119.5(5) . . ?
O3 C8 O4 126.3(5) . . ?
O3 C8 C9 118.0(5) . . ?
O4 C8 C9 115.7(4) . . ?
C10 C9 C14 118.9(4) . . ?
C10 C9 C8 119.9(4) . . ?
C14 C9 C8 121.2(4) . . ?
C9 C10 C11 121.6(5) . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 Si1 122.1(4) . . ?
C10 C11 Si1 119.5(4) . . ?
C11 C12 C13 120.7(5) . . ?
C14 C13 C12 119.7(5) . . ?
C9 C14 C13 120.6(5) . . ?
O8 C15 O7 124.6(6) . . ?
O8 C15 C16 120.1(5) . . ?
O7 C15 C16 115.3(6) . . ?
C21 C16 C17 118.5(5) . . ?
C21 C16 C15 120.7(5) . . ?
C17 C16 C15 120.8(5) . . ?
C18 C17 C16 122.1(4) . . ?
C17 C18 C19 116.1(5) . . ?
C17 C18 Si1 125.7(4) . . ?
C19 C18 Si1 117.9(4) . . ?
C20 C19 C18 122.3(6) . . ?
C19 C20 C21 119.3(6) . . ?
C20 C21 C16 121.6(6) . . ?
O5 C22 O6 123.6(6) . . ?
O5 C22 C23 119.6(5) . . ?
O6 C22 C23 116.7(5) . . ?
C28 C23 C24 119.2(5) . . ?
C28 C23 C22 120.2(5) . . ?
C24 C23 C22 120.5(5) . . ?
C25 C24 C23 121.9(5) . . ?
C24 C25 C26 117.3(5) . . ?
C24 C25 Si1 120.2(3) . . ?
C26 C25 Si1 122.5(4) . . ?
C27 C26 C25 120.6(5) . . ?
C28 C27 C26 120.4(5) . . ?
C23 C28 C27 120.6(5) . . ?
C30 C29 N1 109.0(4) . . ?
C29 C30 N2 106.4(4) . . ?
N1 C31 N2 111.6(4) . . ?
C31 N1 C29 106.0(4) . . ?
C31 N1 Zn1 128.6(3) . . ?
C29 N1 Zn1 125.2(3) . . ?
C31 N2 C30 107.0(4) . . ?
C31 N2 C32 126.5(4) . . ?
C30 N2 C32 126.4(4) . . ?
C36 N3 C35 115.3(10) . . ?
C1 O2 Zn1 102.6(3) . . ?
C8 O3 Zn1 127.3(3) . 3_766 ?
C8 O4 Zn2 123.8(3) . 3_766 ?
C22 O6 Zn2 114.7(4) . 4_475 ?
C15 O7 Zn2 122.6(4) . 2_745 ?
Zn2 O9 Zn1 107.00(18) . . ?
C34 C32 C33 121.1(4) . . ?
C34 C32 N2 119.9(4) . . ?
C33 C32 N2 119.0(4) . . ?
C18 Si1 C4 111.9(2) . . ?
C18 Si1 C11 107.0(2) . . ?
C4 Si1 C11 109.9(2) . . ?
C18 Si1 C25 106.6(2) . . ?
C4 Si1 C25 111.5(2) . . ?
C11 Si1 C25 109.7(2) . . ?
O9 Zn1 O2 115.11(16) . . ?
O9 Zn1 O3 108.18(15) . 3_766 ?
O2 Zn1 O3 96.45(14) . 3_766 ?
O9 Zn1 N1 117.54(16) . . ?
O2 Zn1 N1 118.26(15) . . ?
O3 Zn1 N1 95.82(15) 3_766 . ?
O9 Zn1 C1 105.36(15) . . ?
O2 Zn1 C1 28.68(13) . . ?
O3 Zn1 C1 124.69(15) 3_766 . ?
N1 Zn1 C1 105.96(14) . . ?
O9 Zn1 Zn2 36.25(11) . . ?
O2 Zn1 Zn2 133.00(10) . . ?
O3 Zn1 Zn2 74.57(11) 3_766 . ?
N1 Zn1 Zn2 108.59(11) . . ?
C1 Zn1 Zn2 138.00(10) . . ?
O9 Zn2 O6 135.19(19) . 4_676 ?
O9 Zn2 O7 104.68(18) . 2_755 ?
O6 Zn2 O7 104.6(2) 4_676 2_755 ?
O9 Zn2 O4 101.63(17) . 3_766 ?
O6 Zn2 O4 106.63(18) 4_676 3_766 ?
O7 Zn2 O4 98.68(18) 2_755 3_766 ?
O9 Zn2 Zn1 36.74(11) . . ?
O6 Zn2 Zn1 170.94(15) 4_676 . ?
O7 Zn2 Zn1 83.60(15) 2_755 . ?
O4 Zn2 Zn1 75.45(11) 3_766 . ?
C32 C33 C34 119.4(4) . 3_775 ?
C32 C34 C33 119.4(4) . 3_775 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.07
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.111
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 331 11 ' '
2 0.500 0.500 1.000 331 11 ' '
_platon_squeeze_details          
;
;
