# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_mo_yxw-1223-1_0m
_audit_block_doi                 10.5517/cc1khv96
_database_code_depnum_ccdc_archive 'CCDC 1445198'
_audit_update_record             
;
2016-04-24 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Compound 2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H24 N2 Ni2 O10 Si'
_chemical_formula_weight         814.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pccm

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

_cell_length_a                   9.583(4)
_cell_length_b                   9.487(3)
_cell_length_c                   22.074(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2006.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5714
_cell_measurement_theta_min      2.833
_cell_measurement_theta_max      23.491

_exptl_crystal_description       block-like
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_process_details   '(SADABS, Sheldrick,2003)'

_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  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35802
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.92
_diffrn_reflns_theta_max         25.45
_reflns_number_total             1896
_reflns_number_gt                1671
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0710P)²+10.2321P] 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         1933
_refine_ls_number_parameters     240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1850
_refine_ls_wR_factor_gt          0.1781
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3647(17) 0.1396(16) 0.4205(3) 0.0441(17) Uani 1 1 d . . .
C2 C 0.281(19) 0.216(18) 0.373(4) 0.024(9) Uani 0.50(3) 1 d P A 1
C3 C 0.342(3) 0.325(3) 0.3397(9) 0.027(6) Uani 0.50(3) 1 d P A 1
H3 H 0.4368 0.3418 0.3431 0.033 Uiso 0.50(3) 1 calc PR A 1
C4 C 0.262(4) 0.408(3) 0.3025(13) 0.032(7) Uani 0.50(3) 1 d P A 1
H4 H 0.3066 0.4793 0.2811 0.039 Uiso 0.50(3) 1 calc PR A 1
C5 C 0.12(2) 0.39(3) 0.295(6) 0.025(15) Uani 0.50(3) 1 d P A 1
C6 C 0.054(6) 0.282(5) 0.327(2) 0.028(9) Uani 0.50(3) 1 d P A 1
H6 H -0.0411 0.2666 0.3231 0.034 Uiso 0.50(3) 1 calc PR A 1
C7 C 0.137(6) 0.199(5) 0.365(2) 0.023(10) Uani 0.50(3) 1 d P A 1
H7 H 0.0934 0.1270 0.3868 0.028 Uiso 0.50(3) 1 calc PR A 1
C2' C 0.264(19) 0.227(19) 0.384(4) 0.026(11) Uani 0.50(3) 1 d P A 2
C3' C 0.299(3) 0.369(3) 0.3779(11) 0.032(7) Uani 0.50(3) 1 d P A 2
H3' H 0.3724 0.4095 0.3992 0.038 Uiso 0.50(3) 1 calc PR A 2
C4' C 0.219(3) 0.443(3) 0.3390(11) 0.031(6) Uani 0.50(3) 1 d P A 2
H4' H 0.2405 0.5377 0.3342 0.037 Uiso 0.50(3) 1 calc PR A 2
C5' C 0.11(3) 0.39(3) 0.306(6) 0.029(19) Uani 0.50(3) 1 d P A 2
C6' C 0.078(6) 0.247(5) 0.314(2) 0.026(9) Uani 0.50(3) 1 d P A 2
H6' H 0.0041 0.2061 0.2928 0.031 Uiso 0.50(3) 1 calc PR A 2
C7' C 0.157(7) 0.166(5) 0.353(2) 0.024(9) Uani 0.50(3) 1 d P A 2
H7' H 0.1375 0.0712 0.3587 0.029 Uiso 0.50(3) 1 calc PR A 2
C8 C 0.868(6) 0.202(7) 0.5000 0.035(13) Uani 0.250(13) 1 d P A 1
H8 H 0.8839 0.1057 0.5000 0.042 Uiso 0.250(13) 1 calc PR A 1
C9 C 0.987(5) 0.289(5) 0.5000 0.032(9) Uani 0.250(13) 1 d P A 1
H9 H 1.0786 0.2559 0.5000 0.039 Uiso 0.250(13) 1 calc PR A 1
C10 C 0.95(13) 0.43(4) 0.5000 0.03(4) Uani 0.50(3) 2 d SP . 1
C11 C 0.816(6) 0.472(6) 0.5000 0.032(16) Uani 0.250(13) 1 d P A 1
H11 H 0.8000 0.5689 0.5000 0.039 Uiso 0.250(13) 1 calc PR A 1
C12 C 0.703(6) 0.386(5) 0.5000 0.036(12) Uani 0.250(13) 1 d P A 1
H12 H 0.6122 0.4197 0.5000 0.043 Uiso 0.250(13) 1 calc PR A 1
N1 N 0.73(3) 0.24(3) 0.5000 0.04(6) Uani 0.250(13) 1 d P A 1
C8' C 0.856(7) 0.228(8) 0.471(3) 0.032(14) Uani 0.250(13) 1 d P . 2
H8' H 0.8701 0.1423 0.4501 0.038 Uiso 0.250(13) 1 d PR A 2
C9' C 0.967(6) 0.323(7) 0.469(2) 0.036(14) Uani 0.250(13) 1 d P . 2
H9' H 1.0522 0.3075 0.4483 0.043 Uiso 0.250(13) 1 d PR A 2
C10' C 0.95(13) 0.45(4) 0.5000 0.03(4) Uani 0.50(3) 2 d SP . 2
C11' C 0.821(6) 0.467(6) 0.529(2) 0.030(18) Uani 0.250(13) 1 d P . 2
H11' H 0.8048 0.5520 0.5503 0.036 Uiso 0.250(13) 1 d PR A 2
C12' C 0.710(6) 0.372(6) 0.531(3) 0.030(15) Uani 0.250(13) 1 d P . 2
H12' H 0.6248 0.3875 0.5524 0.036 Uiso 0.250(13) 1 d PR A 2
N1' N 0.73(2) 0.25(3) 0.5000 0.03(5) Uani 0.50(3) 2 d SP . 2
O1 O 0.4680(11) 0.1919(10) 0.4416(4) 0.045(2) Uani 1 1 d . A 2
Ni1 Ni 0.5950(3) 0.0945(3) 0.5000 0.0270(4) Uani 1 2 d S . .
O2 O 0.3194(10) 0.0168(11) 0.4335(4) 0.045(2) Uani 1 1 d . . .
Si1 Si 0.0000 0.5000 0.2500 0.0289(7) Uani 1 4 d S . .
O3 O 0.723(10) 0.142(9) 0.300(4) 0.48(7) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag



C1 O1 1.20(2) . ?
C1 O2 1.28(2) . ?
C1 C2 1.51(13) . ?
C1 C2' 1.51(12) . ?
C2 C3 1.39(19) . ?
C2 C7 1.4(2) . ?
C3 C4 1.37(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.3(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.4(3) . ?
C5 Si1 1.9(2) . ?
C6 C7 1.40(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C2' C7' 1.4(2) . ?
C2' C3' 1.4(2) . ?
C3' C4' 1.35(4) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.4(3) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.4(3) . ?
C5' Si1 1.9(2) . ?
C6' C7' 1.39(8) . ?
C6' H6' 0.9300 . ?
C7' H7' 0.9300 . ?
C8 N1 1.4(3) . ?
C8 C9 1.41(6) . ?
C8 H8 0.9300 . ?
C8 H8' 1.2397 . ?
C9 C10 1.4(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.4(11) . ?
C10 C10 1.7(18) 5_766 ?
C11 C12 1.36(7) . ?
C11 H11 0.9300 . ?
C12 N1 1.4(3) . ?
C12 H12 0.9300 . ?
N1 Ni1 1.94(17) . ?
C8' C8' 1.27(12) 6_556 ?
C8' N1' 1.4(2) . ?
C8' C9' 1.40(8) . ?
C8' C9' 1.91(8) 6_556 ?
C8' C12' 1.96(7) 6_556 ?
C8' H8' 0.9451 . ?
C9' C9' 1.35(10) 6_556 ?
C9' C10' 1.4(3) . ?
C9' C8' 1.91(8) 6_556 ?
C9' C11' 1.97(6) 6_556 ?
C9' H9' 0.9488 . ?
C10' C9' 1.4(3) 6_556 ?
C10' C11' 1.4(11) . ?
C10' C11' 1.4(11) 6_556 ?
C10' C10' 1(2) 5_766 ?
C11' C11' 1.28(10) 6_556 ?
C11' C12' 1.39(7) . ?
C11' C12' 1.92(8) 6_556 ?
C11' C9' 1.97(6) 6_556 ?
C11' H11' 0.9419 . ?
C12' C12' 1.37(11) 6_556 ?
C12' N1' 1.4(2) . ?
C12' C11' 1.92(8) 6_556 ?
C12' C8' 1.96(7) 6_556 ?
C12' H12' 0.9559 . ?
N1' C8' 1.4(2) 6_556 ?
N1' C12' 1.4(2) 6_556 ?
N1' Ni1 1.96(15) . ?
O1 Ni1 1.998(9) . ?
Ni1 O2 1.986(9) 2_655 ?
Ni1 O2 1.986(9) 5_656 ?
Ni1 O1 1.998(9) 6_556 ?
Ni1 Ni1 2.555(2) 5_656 ?
O2 Ni1 1.986(9) 5_656 ?
Si1 C5 1.9(2) 3 ?
Si1 C5 1.9(2) 4_565 ?
Si1 C5 1.9(2) 2_565 ?
Si1 C5' 1.9(2) 3 ?
Si1 C5' 1.9(2) 2_565 ?
Si1 C5' 1.9(2) 4_565 ?

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 124.8(6) . . ?
O1 C1 C2 121(9) . . ?
O2 C1 C2 114(9) . . ?
O1 C1 C2' 120(9) . . ?
O2 C1 C2' 114(9) . . ?
C2 C1 C2' 12(5) . . ?
C3 C2 C7 116(9) . . ?
C3 C2 C1 120(10) . . ?
C7 C2 C1 123(10) . . ?
C4 C3 C2 120(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 124(10) . . ?
C5 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
C4 C5 C6 119(10) . . ?
C4 C5 Si1 129(10) . . ?
C6 C5 Si1 112(10) . . ?
C7 C6 C5 117(10) . . ?
C7 C6 H6 121.7 . . ?
C5 C6 H6 121.7 . . ?
C6 C7 C2 124(8) . . ?
C6 C7 H7 117.9 . . ?
C2 C7 H7 117.9 . . ?
C7' C2' C3' 123(9) . . ?
C7' C2' C1 121(10) . . ?
C3' C2' C1 115(10) . . ?
C4' C3' C2' 115(7) . . ?
C4' C3' H3' 122.4 . . ?
C2' C3' H3' 122.4 . . ?
C3' C4' C5' 126(10) . . ?
C3' C4' H4' 116.8 . . ?
C5' C4' H4' 116.8 . . ?
C4' C5' C6' 116(10) . . ?
C4' C5' Si1 125(10) . . ?
C6' C5' Si1 120(10) . . ?
C7' C6' C5' 120(10) . . ?
C7' C6' H6' 119.9 . . ?
C5' C6' H6' 119.9 . . ?
C2' C7' C6' 119(7) . . ?
C2' C7' H7' 120.3 . . ?
C6' C7' H7' 120.3 . . ?
N1 C8 C9 127(10) . . ?
N1 C8 H8 116.4 . . ?
C9 C8 H8 116.4 . . ?
N1 C8 H8' 98.6 . . ?
C9 C8 H8' 104.9 . . ?
H8 C8 H8' 62.8 . . ?
C10 C9 C8 111(10) . . ?
C10 C9 H9 124.4 . . ?
C8 C9 H9 124.4 . . ?
C10 C9 H9' 89.5 . . ?
C8 C9 H9' 117.5 . . ?
H9 C9 H9' 66.3 . . ?
C9 C10 C11 123(10) . . ?
C12 C11 C10 125(10) . . ?
C12 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?
C12 C11 H11' 106.0 . . ?
C10 C11 H11' 104.5 . . ?
H11 C11 H11' 55.4 . . ?
N1 C12 C11 115(10) . . ?
N1 C12 H12 122.5 . . ?
C11 C12 H12 122.5 . . ?
N1 C12 H12' 97.3 . . ?
C11 C12 H12' 115.2 . . ?
H12 C12 H12' 59.0 . . ?
C12 N1 Ni1 125(10) . . ?
C8 N1 Ni1 116(10) . . ?
C8' C8' N1' 63(5) 6_556 . ?
C8' C8' C9' 92(3) 6_556 . ?
N1' C8' C9' 126(10) . . ?
C8' C8' C9' 47(2) 6_556 6_556 ?
N1' C8' C9' 96(6) . 6_556 ?
C9' C8' C9' 45(4) . 6_556 ?
C8' C8' C12' 91(3) 6_556 6_556 ?
N1' C8' C12' 44(10) . 6_556 ?
C9' C8' C12' 95(5) . 6_556 ?
C9' C8' C12' 95(4) 6_556 6_556 ?
C8' C8' H8' 119.5 6_556 . ?
N1' C8' H8' 118.8 . . ?
C9' C8' H8' 115.5 . . ?
C9' C8' H8' 131.4 6_556 . ?
C12' C8' H8' 133.7 6_556 . ?
C9' C9' C10' 61(7) 6_556 . ?
C9' C9' C8' 88(3) 6_556 . ?
C10' C9' C8' 118(10) . . ?
C9' C9' C8' 47(2) 6_556 6_556 ?
C10' C9' C8' 92(10) . 6_556 ?
C8' C9' C8' 42(4) . 6_556 ?
C9' C9' C11' 89(3) 6_556 6_556 ?
C10' C9' C11' 46(10) . 6_556 ?
C8' C9' C11' 85(5) . 6_556 ?
C8' C9' C11' 85(4) 6_556 6_556 ?
C9' C9' H9' 119.4 6_556 . ?
C10' C9' H9' 117.0 . . ?
C8' C9' H9' 124.9 . . ?
C8' C9' H9' 137.9 6_556 . ?
C11' C9' H9' 136.8 6_556 . ?
C9' C10' C9' 57(10) . 6_556 ?
C9' C10' C11' 113(10) . . ?
C9' C10' C11' 88(10) 6_556 . ?
C9' C10' C11' 88(10) . 6_556 ?
C9' C10' C11' 113(10) 6_556 6_556 ?
C11' C10' C11' 53(10) . 6_556 ?
C9' C10' C10' 123(10) . 5_766 ?
C9' C10' C10' 123(10) 6_556 5_766 ?
C11' C10' C10' 124(10) . 5_766 ?
C11' C10' C10' 124(10) 6_556 5_766 ?
C11' C11' C12' 92(3) 6_556 . ?
C11' C11' C10' 63(10) 6_556 . ?
C12' C11' C10' 129(10) . . ?
C11' C11' C12' 46(2) 6_556 6_556 ?
C12' C11' C12' 46(4) . 6_556 ?
C10' C11' C12' 98(10) . 6_556 ?
C11' C11' C9' 91(3) 6_556 6_556 ?
C12' C11' C9' 95(4) . 6_556 ?
C10' C11' C9' 46(10) . 6_556 ?
C12' C11' C9' 94(4) 6_556 6_556 ?
C11' C11' H11' 119.9 6_556 . ?
C12' C11' H11' 114.5 . . ?
C10' C11' H11' 116.9 . . ?
C12' C11' H11' 130.9 6_556 . ?
C9' C11' H11' 134.6 6_556 . ?
C12' C12' N1' 60(6) 6_556 . ?
C12' C12' C11' 88(3) 6_556 . ?
N1' C12' C11' 115(9) . . ?
C12' C12' C11' 46(2) 6_556 6_556 ?
N1' C12' C11' 89(6) . 6_556 ?
C11' C12' C11' 42(4) . 6_556 ?
C12' C12' C8' 89(3) 6_556 6_556 ?
N1' C12' C8' 45(9) . 6_556 ?
C11' C12' C8' 85(4) . 6_556 ?
C11' C12' C8' 85(4) 6_556 6_556 ?
C12' C12' H12' 119.5 6_556 . ?
N1' C12' H12' 119.7 . . ?
C11' C12' H12' 124.8 . . ?
C11' C12' H12' 137.9 6_556 . ?
C8' C12' H12' 136.8 6_556 . ?
C8' N1' C8' 55(10) . 6_556 ?
C8' N1' C12' 119(10) . . ?
C8' N1' C12' 91(7) 6_556 . ?
C8' N1' C12' 91(7) . 6_556 ?
C8' N1' C12' 119(10) 6_556 6_556 ?
C12' N1' C12' 60(10) . 6_556 ?
C8' N1' Ni1 118(10) . . ?
C8' N1' Ni1 118(10) 6_556 . ?
C12' N1' Ni1 123(10) . . ?
C12' N1' Ni1 123(10) 6_556 . ?
C1 O1 Ni1 124.1(9) . . ?
N1 Ni1 N1' 2(10) . . ?
N1 Ni1 O2 96(7) . 2_655 ?
N1' Ni1 O2 97(6) . 2_655 ?
N1 Ni1 O2 96(7) . 5_656 ?
N1' Ni1 O2 97(6) . 5_656 ?
O2 Ni1 O2 95.4(6) 2_655 5_656 ?
N1 Ni1 O1 94(8) . 6_556 ?
N1' Ni1 O1 93(6) . 6_556 ?
O2 Ni1 O1 166.9(3) 2_655 6_556 ?
O2 Ni1 O1 91.2(3) 5_656 6_556 ?
N1 Ni1 O1 94(8) . . ?
N1' Ni1 O1 93(6) . . ?
O2 Ni1 O1 91.2(3) 2_655 . ?
O2 Ni1 O1 166.9(3) 5_656 . ?
O1 Ni1 O1 80.3(6) 6_556 . ?
N1 Ni1 Ni1 178(10) . 5_656 ?
N1' Ni1 Ni1 176(8) . 5_656 ?
O2 Ni1 Ni1 85.5(3) 2_655 5_656 ?
O2 Ni1 Ni1 85.5(3) 5_656 5_656 ?
O1 Ni1 Ni1 83.7(3) 6_556 5_656 ?
O1 Ni1 Ni1 83.7(3) . 5_656 ?
C1 O2 Ni1 120.7(8) . 5_656 ?
C5 Si1 C5 113(10) . 3 ?
C5 Si1 C5 101(10) . 4_565 ?
C5 Si1 C5 115(8) 3 4_565 ?
C5 Si1 C5 115(8) . 2_565 ?
C5 Si1 C5 101(10) 3 2_565 ?
C5 Si1 C5 113(10) 4_565 2_565 ?
C5 Si1 C5' 113.0(15) . 3 ?
C5 Si1 C5' 8(9) 3 3 ?
C5 Si1 C5' 107.6(15) 4_565 3 ?
C5 Si1 C5' 107.3(17) 2_565 3 ?
C5 Si1 C5' 107.6(15) . 2_565 ?
C5 Si1 C5' 107.3(17) 3 2_565 ?
C5 Si1 C5' 113.0(16) 4_565 2_565 ?
C5 Si1 C5' 8(9) 2_565 2_565 ?
C5' Si1 C5' 114(10) 3 2_565 ?
C5 Si1 C5' 107.3(17) . 4_565 ?
C5 Si1 C5' 107.6(14) 3 4_565 ?
C5 Si1 C5' 8(9) 4_565 4_565 ?
C5 Si1 C5' 113.0(15) 2_565 4_565 ?
C5' Si1 C5' 100(9) 3 4_565 ?
C5' Si1 C5' 115(10) 2_565 4_565 ?
C5 Si1 C5' 8(9) . . ?
C5 Si1 C5' 113.0(16) 3 . ?
C5 Si1 C5' 107.3(17) 4_565 . ?
C5 Si1 C5' 107.6(14) 2_565 . ?
C5' Si1 C5' 115(10) 3 . ?
C5' Si1 C5' 100(9) 2_565 . ?
C5' Si1 C5' 114(10) 4_565 . ?

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 C1 C2 C3 19(7) . . . . ?
O2 C1 C2 C3 -158(6) . . . . ?
C2' C1 C2 C3 112(87) . . . . ?
O1 C1 C2 C7 -151(8) . . . . ?
O2 C1 C2 C7 32(9) . . . . ?
C2' C1 C2 C7 -58(76) . . . . ?
C7 C2 C3 C4 0(9) . . . . ?
C1 C2 C3 C4 -171(4) . . . . ?
C2 C3 C4 C5 0(11) . . . . ?
C3 C4 C5 C6 0(17) . . . . ?
C3 C4 C5 Si1 176(7) . . . . ?
C4 C5 C6 C7 0(16) . . . . ?
Si1 C5 C6 C7 -177(6) . . . . ?
C5 C6 C7 C2 0(11) . . . . ?
C3 C2 C7 C6 0(10) . . . . ?
C1 C2 C7 C6 171(6) . . . . ?
O1 C1 C2' C7' 171(6) . . . . ?
O2 C1 C2' C7' -18(8) . . . . ?
C2 C1 C2' C7' 77(78) . . . . ?
O1 C1 C2' C3' -1(7) . . . . ?
O2 C1 C2' C3' 169(4) . . . . ?
C2 C1 C2' C3' -96(86) . . . . ?
C7' C2' C3' C4' 0(9) . . . . ?
C1 C2' C3' C4' 172(4) . . . . ?
C2' C3' C4' C5' 0(9) . . . . ?
C3' C4' C5' C6' 0(14) . . . . ?
C3' C4' C5' Si1 -179(5) . . . . ?
C4' C5' C6' C7' 0(13) . . . . ?
Si1 C5' C6' C7' 179(6) . . . . ?
C3' C2' C7' C6' 0(10) . . . . ?
C1 C2' C7' C6' -172(5) . . . . ?
C5' C6' C7' C2' 0(10) . . . . ?
N1 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C10 180.0 . . . 5_766 ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C10 C11 C12 180.0 5_766 . . . ?
C10 C11 C12 N1 0.0 . . . . ?
C11 C12 N1 C8 0.0 . . . . ?
C11 C12 N1 Ni1 180.0 . . . . ?
C9 C8 N1 C12 0.0 . . . . ?
C9 C8 N1 Ni1 180.0 . . . . ?
C8' C8' C9' C9' 0.001(5) 6_556 . . 6_556 ?
N1' C8' C9' C9' 57(9) . . . 6_556 ?
C12' C8' C9' C9' 92(3) 6_556 . . 6_556 ?
C8' C8' C9' C10' -56(19) 6_556 . . . ?
N1' C8' C9' C10' 1(22) . . . . ?
C9' C8' C9' C10' -56(19) 6_556 . . . ?
C12' C8' C9' C10' 36(20) 6_556 . . . ?
N1' C8' C9' C8' 57(9) . . . 6_556 ?
C9' C8' C9' C8' -0.001(4) 6_556 . . 6_556 ?
C12' C8' C9' C8' 92(3) 6_556 . . 6_556 ?
C8' C8' C9' C11' -89(2) 6_556 . . 6_556 ?
N1' C8' C9' C11' -32(10) . . . 6_556 ?
C9' C8' C9' C11' -89(2) 6_556 . . 6_556 ?
C12' C8' C9' C11' 3(4) 6_556 . . 6_556 ?
C8' C9' C10' C9' 71(37) . . . 6_556 ?
C8' C9' C10' C9' 37(29) 6_556 . . 6_556 ?
C11' C9' C10' C9' 119(54) 6_556 . . 6_556 ?
C9' C9' C10' C11' -71(11) 6_556 . . . ?
C8' C9' C10' C11' 0(34) . . . . ?
C8' C9' C10' C11' -34(26) 6_556 . . . ?
C11' C9' C10' C11' 48(48) 6_556 . . . ?
C9' C9' C10' C11' -119(54) 6_556 . . 6_556 ?
C8' C9' C10' C11' -49(20) . . . 6_556 ?
C8' C9' C10' C11' -82(25) 6_556 . . 6_556 ?
C9' C9' C10' C10' 111(85) 6_556 . . 5_766 ?
C8' C9' C10' C10' -179(48) . . . 5_766 ?
C8' C9' C10' C10' 148(56) 6_556 . . 5_766 ?
C11' C9' C10' C10' -130(38) 6_556 . . 5_766 ?
C9' C10' C11' C11' -68(30) . . . 6_556 ?
C9' C10' C11' C11' -121(35) 6_556 . . 6_556 ?
C10' C10' C11' C11' 110(51) 5_766 . . 6_556 ?
C9' C10' C11' C12' 1(38) . . . . ?
C9' C10' C11' C12' -52(38) 6_556 . . . ?
C11' C10' C11' C12' 69(14) 6_556 . . . ?
C10' C10' C11' C12' 179(43) 5_766 . . . ?
C9' C10' C11' C12' -36(26) . . . 6_556 ?
C9' C10' C11' C12' -89(26) 6_556 . . 6_556 ?
C11' C10' C11' C12' 32(12) 6_556 . . 6_556 ?
C10' C10' C11' C12' 142(55) 5_766 . . 6_556 ?
C9' C10' C11' C9' 53(16) . . . 6_556 ?
C11' C10' C11' C9' 121(35) 6_556 . . 6_556 ?
C10' C10' C11' C9' -129(79) 5_766 . . 6_556 ?
C11' C11' C12' C12' 0.001(4) 6_556 . . 6_556 ?
C10' C11' C12' C12' -57(21) . . . 6_556 ?
C9' C11' C12' C12' -91(3) 6_556 . . 6_556 ?
C11' C11' C12' N1' 55(8) 6_556 . . . ?
C10' C11' C12' N1' -2(23) . . . . ?
C12' C11' C12' N1' 55(8) 6_556 . . . ?
C9' C11' C12' N1' -36(9) 6_556 . . . ?
C10' C11' C12' C11' -57(21) . . . 6_556 ?
C12' C11' C12' C11' -0.001(5) 6_556 . . 6_556 ?
C9' C11' C12' C11' -91(3) 6_556 . . 6_556 ?
C11' C11' C12' C8' 89(3) 6_556 . . 6_556 ?
C10' C11' C12' C8' 32(22) . . . 6_556 ?
C12' C11' C12' C8' 89(3) 6_556 . . 6_556 ?
C9' C11' C12' C8' -3(4) 6_556 . . 6_556 ?
C9' C8' N1' C8' -71(11) . . . 6_556 ?
C9' C8' N1' C8' -34(7) 6_556 . . 6_556 ?
C12' C8' N1' C8' -125(9) 6_556 . . 6_556 ?
C8' C8' N1' C12' 69(8) 6_556 . . . ?
C9' C8' N1' C12' -2(18) . . . . ?
C9' C8' N1' C12' 35(14) 6_556 . . . ?
C12' C8' N1' C12' -56(14) 6_556 . . . ?
C8' C8' N1' C12' 125(9) 6_556 . . 6_556 ?
C9' C8' N1' C12' 55(8) . . . 6_556 ?
C9' C8' N1' C12' 91(6) 6_556 . . 6_556 ?
C8' C8' N1' Ni1 -106(13) 6_556 . . . ?
C9' C8' N1' Ni1 -176(6) . . . . ?
C9' C8' N1' Ni1 -140(8) 6_556 . . . ?
C12' C8' N1' Ni1 129(9) 6_556 . . . ?
C12' C12' N1' C8' 73(9) 6_556 . . . ?
C11' C12' N1' C8' 2(16) . . . . ?
C11' C12' N1' C8' 35(12) 6_556 . . . ?
C8' C12' N1' C8' -50(12) 6_556 . . . ?
C12' C12' N1' C8' 123(8) 6_556 . . 6_556 ?
C11' C12' N1' C8' 52(8) . . . 6_556 ?
C11' C12' N1' C8' 85(6) 6_556 . . 6_556 ?
C11' C12' N1' C12' -71(9) . . . 6_556 ?
C11' C12' N1' C12' -38(6) 6_556 . . 6_556 ?
C8' C12' N1' C12' -123(8) 6_556 . . 6_556 ?
C12' C12' N1' Ni1 -112(15) 6_556 . . . ?
C11' C12' N1' Ni1 176(8) . . . . ?
C11' C12' N1' Ni1 -151(11) 6_556 . . . ?
C8' C12' N1' Ni1 125(13) 6_556 . . . ?
O2 C1 O1 Ni1 2.0(14) . . . . ?
C2 C1 O1 Ni1 -175(3) . . . . ?
C2' C1 O1 Ni1 171(3) . . . . ?
C12 N1 Ni1 N1' 0.0 . . . . ?
C8 N1 Ni1 N1' 180.0 . . . . ?
C12 N1 Ni1 O2 132.0(9) . . . 2_655 ?
C8 N1 Ni1 O2 -48.0(9) . . . 2_655 ?
C12 N1 Ni1 O2 -132.0(9) . . . 5_656 ?
C8 N1 Ni1 O2 48.0(9) . . . 5_656 ?
C12 N1 Ni1 O1 -40.3(6) . . . 6_556 ?
C8 N1 Ni1 O1 139.7(6) . . . 6_556 ?
C12 N1 Ni1 O1 40.3(6) . . . . ?
C8 N1 Ni1 O1 -139.7(6) . . . . ?
C12 N1 Ni1 Ni1 0.0 . . . 5_656 ?
C8 N1 Ni1 Ni1 180.0 . . . 5_656 ?
C8' N1' Ni1 N1 31(10) . . . . ?
C8' N1' Ni1 N1 -31(10) 6_556 . . . ?
C12' N1' Ni1 N1 -143(12) . . . . ?
C12' N1' Ni1 N1 143(12) 6_556 . . . ?
C8' N1' Ni1 O2 -17(10) . . . 2_655 ?
C8' N1' Ni1 O2 -80(9) 6_556 . . 2_655 ?
C12' N1' Ni1 O2 169(11) . . . 2_655 ?
C12' N1' Ni1 O2 95(13) 6_556 . . 2_655 ?
C8' N1' Ni1 O2 80(9) . . . 5_656 ?
C8' N1' Ni1 O2 17(10) 6_556 . . 5_656 ?
C12' N1' Ni1 O2 -95(13) . . . 5_656 ?
C12' N1' Ni1 O2 -169(11) 6_556 . . 5_656 ?
C8' N1' Ni1 O1 171(9) . . . 6_556 ?
C8' N1' Ni1 O1 108(10) 6_556 . . 6_556 ?
C12' N1' Ni1 O1 -3(12) . . . 6_556 ?
C12' N1' Ni1 O1 -77(12) 6_556 . . 6_556 ?
C8' N1' Ni1 O1 -108(10) . . . . ?
C8' N1' Ni1 O1 -171(9) 6_556 . . . ?
C12' N1' Ni1 O1 77(12) . . . . ?
C12' N1' Ni1 O1 3(12) 6_556 . . . ?
C8' N1' Ni1 Ni1 -149(10) . . . 5_656 ?
C8' N1' Ni1 Ni1 149(10) 6_556 . . 5_656 ?
C12' N1' Ni1 Ni1 37(12) . . . 5_656 ?
C12' N1' Ni1 Ni1 -37(12) 6_556 . . 5_656 ?
C1 O1 Ni1 N1 174(7) . . . . ?
C1 O1 Ni1 N1' 175(6) . . . . ?
C1 O1 Ni1 O2 77.6(9) . . . 2_655 ?
C1 O1 Ni1 O2 -43(3) . . . 5_656 ?
C1 O1 Ni1 O1 -92.4(9) . . . 6_556 ?
C1 O1 Ni1 Ni1 -7.7(9) . . . 5_656 ?
O1 C1 O2 Ni1 8.1(13) . . . 5_656 ?
C2 C1 O2 Ni1 -175(3) . . . 5_656 ?
C2' C1 O2 Ni1 -162(3) . . . 5_656 ?
C4 C5 Si1 C5 136(14) . . . 3 ?
C6 C5 Si1 C5 -47(10) . . . 3 ?
C4 C5 Si1 C5 13(9) . . . 4_565 ?
C6 C5 Si1 C5 -171(15) . . . 4_565 ?
C4 C5 Si1 C5 -109(17) . . . 2_565 ?
C6 C5 Si1 C5 68(7) . . . 2_565 ?
C4 C5 Si1 C5' 127(14) . . . 3 ?
C6 C5 Si1 C5' -56(13) . . . 3 ?
C4 C5 Si1 C5' -106(10) . . . 2_565 ?
C6 C5 Si1 C5' 71(19) . . . 2_565 ?
C4 C5 Si1 C5' 18(21) . . . 4_565 ?
C6 C5 Si1 C5' -166(3) . . . 4_565 ?
C4 C5 Si1 C5' -129(100) . . . . ?
C6 C5 Si1 C5' 47(100) . . . . ?
C4' C5' Si1 C5 83(100) . . . . ?
C6' C5' Si1 C5 -96(100) . . . . ?
C4' C5' Si1 C5 172(6) . . . 3 ?
C6' C5' Si1 C5 -7(16) . . . 3 ?
C4' C5' Si1 C5 43(15) . . . 4_565 ?
C6' C5' Si1 C5 -135(11) . . . 4_565 ?
C4' C5' Si1 C5 -78(17) . . . 2_565 ?
C6' C5' Si1 C5 103(12) . . . 2_565 ?
C4' C5' Si1 C5' 163(13) . . . 3 ?
C6' C5' Si1 C5' -16(7) . . . 3 ?
C4' C5' Si1 C5' -75(11) . . . 2_565 ?
C6' C5' Si1 C5' 107(14) . . . 2_565 ?
C4' C5' Si1 C5' 48(10) . . . 4_565 ?
C6' C5' Si1 C5' -131(11) . . . 4_565 ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.45
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.114
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1440032'
_audit_update_record             
;
2016-04-24 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'compound 1'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H26 Co2 N2 O9 Si'
_chemical_formula_weight         800.56

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P42/mcm

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

_cell_length_a                   9.7078(3)
_cell_length_b                   9.7078(3)
_cell_length_c                   21.7592(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2050.62(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3234
_cell_measurement_theta_min      2.812
_cell_measurement_theta_max      25.469

_exptl_crystal_description       cubic
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8493
_exptl_absorpt_correction_T_max  0.8636
_exptl_absorpt_process_details   (SADARS;Sheldrick,2003)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11473
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.98
_reflns_number_total             1127
_reflns_number_gt                966
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.1110P)²+2.4194P] 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         1127
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1671
_refine_ls_wR_factor_gt          0.1628
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
C1 C 0.3622(4) 0.3622(4) 0.0809(2) 0.0382(11) Uani 1 2 d S A .
C2 C 0.2752(4) 0.2752(4) 0.1227(2) 0.0386(11) Uani 1 2 d S . .
C3 C 0.3346(15) 0.1648(15) 0.1553(9) 0.041(3) Uani 0.45(3) 1 d P A 1
H3 H 0.4285 0.1476 0.1517 0.050 Uiso 0.45(3) 1 calc PR A 1
C3' C 0.2997(15) 0.1359(13) 0.1298(9) 0.049(3) Uani 0.55(3) 1 d P A 2
H3' H 0.3737 0.0953 0.1097 0.059 Uiso 0.55(3) 1 calc PR A 2
C4 C 0.2561(14) 0.0832(13) 0.1921(9) 0.037(3) Uani 0.45(3) 1 d P A 1
H4 H 0.2962 0.0093 0.2126 0.044 Uiso 0.45(3) 1 calc PR A 1
C4' C 0.2163(15) 0.0576(11) 0.1661(8) 0.046(3) Uani 0.55(3) 1 d P A 2
H4' H 0.2325 -0.0367 0.1681 0.056 Uiso 0.55(3) 1 calc PR A 2
C5 C 0.1106(4) 0.1106(4) 0.1995(2) 0.0374(11) Uani 1 2 d S . .
C6 C 0.128(11) 0.715(9) 0.011(8) 0.06(7) Uani 0.223(15) 1 d P . 1
H6 H 0.1123 0.6215 -0.0150 0.069 Uiso 0.223(15) 1 d PR A 1
C6' C 0.129(9) 0.722(7) -0.032(4) 0.058(13) Uani 0.277(15) 1 d P . 2
H6' H 0.0899 0.6387 -0.0608 0.070 Uiso 0.277(15) 1 d PR A 2
C7 C 0.026(11) 0.806(9) 0.010(6) 0.06(5) Uani 0.223(15) 1 d P . 1
H7 H -0.0510 0.7599 -0.0110 0.073 Uiso 0.223(15) 1 d PR A 1
C7' C 0.030(8) 0.823(6) -0.030(4) 0.062(17) Uani 0.277(15) 1 d P . 2
H7' H -0.0262 0.8141 -0.0638 0.074 Uiso 0.277(15) 1 d PR A 2
C8 C 0.0537(5) 0.9463(5) 0.0000 0.0393(15) Uani 1 4 d S . .
Co1 Co 0.40402(6) 0.59598(6) 0.0000 0.0313(4) Uani 1 4 d S . .
N1 N 0.2560(4) 0.7440(4) 0.0000 0.0407(14) Uani 1 4 d S . .
O1 O 0.3145(3) 0.4755(3) 0.06422(14) 0.0579(9) Uani 1 1 d . . .
O3 O 0.5000 0.5000 0.2500 1.6(2) Uani 1 8 d S . .
H11B H 0.5305 0.5836 0.2692 2.389 Uiso 0.13 1 d PR . .
H11C H 0.4164 0.4695 0.2692 2.389 Uiso 0.13 1 d PR . .
Si1 Si 0.0000 0.0000 0.2500 0.0336(6) Uani 1 8 d S . .


_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 1.247(3) . ?
C1 O1 1.247(3) 16 ?
C1 C2 1.502(7) . ?
C2 C3' 1.381(11) . ?
C2 C3' 1.381(11) 16 ?
C2 C3 1.409(13) . ?
C2 C3 1.409(13) 16 ?
C3 C4 1.359(15) . ?
C3 H3 0.9300 . ?
C3' C4' 1.363(13) . ?
C3' H3' 0.9300 . ?
C4 C5 1.446(11) . ?
C4 H4 0.9300 . ?
C4' C5 1.358(9) . ?
C4' H4' 0.9300 . ?
C5 C4' 1.358(9) 16 ?
C5 C4 1.446(11) 16 ?
C5 Si1 1.874(5) . ?
C6 C6 0.5(4) 11 ?
C6 N1 1.30(10) . ?
C6 C7 1.32(13) . ?
C6 C7 1.40(13) 11 ?
C6 H6 1.0775 . ?
C6' C7' 1.38(9) . ?
C6' C6' 1.40(17) 11 ?
C6' N1 1.43(8) . ?
C6' C7' 1.93(12) 11 ?
C6' H6 1.0554 . ?
C6' H6' 1.0892 . ?
C7 C7 0.5(2) 11 ?
C7 C6 1.40(13) 11 ?
C7 C8 1.40(9) . ?
C7 H7 0.9925 . ?
C7' C7' 1.31(18) 11 ?
C7' C8 1.38(6) . ?
C7' C6' 1.93(12) 11 ?
C7' C7' 2.01(13) 14_665 ?
C7' H7 1.0820 . ?
C7' H7' 0.9209 . ?
C8 C7' 1.38(6) 8_665 ?
C8 C7' 1.38(6) 11 ?
C8 C7' 1.38(6) 14_665 ?
C8 C7 1.40(9) 11 ?
C8 C7 1.40(9) 14_665 ?
C8 C7 1.40(9) 8_665 ?
C8 C8 1.474(13) 9_575 ?
Co1 O1 2.019(3) 14_665 ?
Co1 O1 2.019(3) 11 ?
Co1 O1 2.019(3) . ?
Co1 O1 2.019(3) 8_665 ?
Co1 N1 2.032(6) . ?
Co1 Co1 2.6354(16) 9_665 ?
N1 C6 1.30(11) 14_665 ?
N1 C6 1.30(11) 11 ?
N1 C6 1.30(11) 8_665 ?
N1 C6' 1.43(8) 8_665 ?
N1 C6' 1.43(8) 14_665 ?
N1 C6' 1.43(8) 11 ?
O3 H11B 0.9600 . ?
O3 H11C 0.9600 . ?
Si1 C5 1.874(5) 3 ?
Si1 C5 1.874(5) 12_556 ?
Si1 C5 1.874(5) 10_556 ?

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 O1 124.8(5) . 16 ?
O1 C1 C2 117.6(2) . . ?
O1 C1 C2 117.6(2) 16 . ?
C3' C2 C3' 108.9(11) . 16 ?
C3' C2 C3 29.4(4) . . ?
C3' C2 C3 118.4(6) 16 . ?
C3' C2 C3 118.4(6) . 16 ?
C3' C2 C3 29.4(4) 16 16 ?
C3 C2 C3 111.6(11) . 16 ?
C3' C2 C1 121.4(5) . . ?
C3' C2 C1 121.4(5) 16 . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 C1 120.2(5) 16 . ?
C4 C3 C2 120.6(9) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C4' C3' C2 120.6(8) . . ?
C4' C3' H3' 119.7 . . ?
C2 C3' H3' 119.7 . . ?
C3 C4 C5 120.4(9) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C5 C4' C3' 123.2(8) . . ?
C5 C4' H4' 118.4 . . ?
C3' C4' H4' 118.4 . . ?
C4' C5 C4' 106.6(11) . 16 ?
C4' C5 C4 29.9(4) . . ?
C4' C5 C4 116.6(6) 16 . ?
C4' C5 C4 116.6(6) . 16 ?
C4' C5 C4 29.9(4) 16 16 ?
C4 C5 C4 110.3(10) . 16 ?
C4' C5 Si1 122.0(4) . . ?
C4' C5 Si1 122.0(4) 16 . ?
C4 C5 Si1 121.3(4) . . ?
C4 C5 Si1 121.3(4) 16 . ?
C6 C6 N1 80(8) 11 . ?
C6 C6 C7 90(10) 11 . ?
N1 C6 C7 124(8) . . ?
C6 C6 C7 71(9) 11 11 ?
N1 C6 C7 118(9) . 11 ?
C7 C6 C7 19(10) . 11 ?
C6 C6 H6 58.6 11 . ?
N1 C6 H6 102.8 . . ?
C7 C6 H6 117.2 . . ?
C7 C6 H6 105.3 11 . ?
C7' C6' C6' 88(5) . 11 ?
C7' C6' N1 118(6) . . ?
C6' C6' N1 61(4) 11 . ?
C7' C6' C7' 43(6) . 11 ?
C6' C6' C7' 46(3) 11 11 ?
N1 C6' C7' 91(5) . 11 ?
C7' C6' H6 122.5 . . ?
C6' C6' H6 69.3 11 . ?
N1 C6' H6 95.8 . . ?
C7' C6' H6 98.4 11 . ?
C7' C6' H6' 107.6 . . ?
C6' C6' H6' 124.9 11 . ?
N1 C6' H6' 133.9 . . ?
C7' C6' H6' 127.1 11 . ?
H6 C6' H6' 57.6 . . ?
C7 C7 C6 90(10) 11 . ?
C7 C7 C6 71(9) 11 11 ?
C6 C7 C6 20(10) . 11 ?
C7 C7 C8 81(5) 11 . ?
C6 C7 C8 121(8) . . ?
C6 C7 C8 115(8) 11 . ?
C7 C7 H7 62.0 11 . ?
C6 C7 H7 105.1 . . ?
C6 C7 H7 95.1 11 . ?
C8 C7 H7 120.5 . . ?
C7' C7' C6' 92(5) 11 . ?
C7' C7' C8 62(3) 11 . ?
C6' C7' C8 121(7) . . ?
C7' C7' C6' 46(3) 11 11 ?
C6' C7' C6' 46(6) . 11 ?
C8 C7' C6' 92(5) . 11 ?
C7' C7' C7' 90.000(2) 11 14_665 ?
C6' C7' C7' 91(4) . 14_665 ?
C8 C7' C7' 43(3) . 14_665 ?
C6' C7' C7' 90(3) 11 14_665 ?
C7' C7' H7 67.5 11 . ?
C6' C7' H7 96.6 . . ?
C8 C7' H7 115.6 . . ?
C6' C7' H7 78.8 11 . ?
C7' C7' H7 156.5 14_665 . ?
C7' C7' H7' 143.0 11 . ?
C6' C7' H7' 108.6 . . ?
C8 C7' H7' 124.1 . . ?
C6' C7' H7' 143.7 11 . ?
C7' C7' H7' 119.3 14_665 . ?
H7 C7' H7' 79.5 . . ?
C7' C8 C7' 121(6) . 8_665 ?
C7' C8 C7' 56(7) . 11 ?
C7' C8 C7' 94(6) 8_665 11 ?
C7' C8 C7' 94(6) . 14_665 ?
C7' C8 C7' 56(7) 8_665 14_665 ?
C7' C8 C7' 121(6) 11 14_665 ?
C7' C8 C7 19(4) . 11 ?
C7' C8 C7 114(2) 8_665 11 ?
C7' C8 C7 38(8) 11 11 ?
C7' C8 C7 104(4) 14_665 11 ?
C7' C8 C7 38(8) . . ?
C7' C8 C7 104(4) 8_665 . ?
C7' C8 C7 19(4) 11 . ?
C7' C8 C7 114(2) 14_665 . ?
C7 C8 C7 19(10) 11 . ?
C7' C8 C7 114(2) . 14_665 ?
C7' C8 C7 19(4) 8_665 14_665 ?
C7' C8 C7 104(4) 11 14_665 ?
C7' C8 C7 38(8) 14_665 14_665 ?
C7 C8 C7 113(8) 11 14_665 ?
C7 C8 C7 110(9) . 14_665 ?
C7' C8 C7 104(4) . 8_665 ?
C7' C8 C7 38(8) 8_665 8_665 ?
C7' C8 C7 114(2) 11 8_665 ?
C7' C8 C7 19(4) 14_665 8_665 ?
C7 C8 C7 110(9) 11 8_665 ?
C7 C8 C7 113(8) . 8_665 ?
C7 C8 C7 19(10) 14_665 8_665 ?
C7' C8 C8 120(3) . 9_575 ?
C7' C8 C8 120(3) 8_665 9_575 ?
C7' C8 C8 120(3) 11 9_575 ?
C7' C8 C8 120(3) 14_665 9_575 ?
C7 C8 C8 123(4) 11 9_575 ?
C7 C8 C8 123(4) . 9_575 ?
C7 C8 C8 123(4) 14_665 9_575 ?
C7 C8 C8 123(4) 8_665 9_575 ?
O1 Co1 O1 167.90(15) 14_665 11 ?
O1 Co1 O1 91.14(19) 14_665 . ?
O1 Co1 O1 87.59(19) 11 . ?
O1 Co1 O1 87.59(19) 14_665 8_665 ?
O1 Co1 O1 91.14(19) 11 8_665 ?
O1 Co1 O1 167.90(15) . 8_665 ?
O1 Co1 N1 96.05(8) 14_665 . ?
O1 Co1 N1 96.05(8) 11 . ?
O1 Co1 N1 96.05(8) . . ?
O1 Co1 N1 96.05(8) 8_665 . ?
O1 Co1 Co1 83.95(8) 14_665 9_665 ?
O1 Co1 Co1 83.95(8) 11 9_665 ?
O1 Co1 Co1 83.95(8) . 9_665 ?
O1 Co1 Co1 83.95(8) 8_665 9_665 ?
N1 Co1 Co1 180.00(4) . 9_665 ?
C6 N1 C6 117(8) 14_665 11 ?
C6 N1 C6 21(10) 14_665 8_665 ?
C6 N1 C6 113(9) 11 8_665 ?
C6 N1 C6 113(9) 14_665 . ?
C6 N1 C6 21(10) 11 . ?
C6 N1 C6 117(8) 8_665 . ?
C6 N1 C6' 19(6) 14_665 8_665 ?
C6 N1 C6' 115(4) 11 8_665 ?
C6 N1 C6' 40(10) 8_665 8_665 ?
C6 N1 C6' 104(6) . 8_665 ?
C6 N1 C6' 115(4) 14_665 . ?
C6 N1 C6' 19(6) 11 . ?
C6 N1 C6' 104(6) 8_665 . ?
C6 N1 C6' 40(10) . . ?
C6' N1 C6' 120(6) 8_665 . ?
C6 N1 C6' 40(10) 14_665 14_665 ?
C6 N1 C6' 104(6) 11 14_665 ?
C6 N1 C6' 19(6) 8_665 14_665 ?
C6 N1 C6' 115(4) . 14_665 ?
C6' N1 C6' 59(7) 8_665 14_665 ?
C6' N1 C6' 91(6) . 14_665 ?
C6 N1 C6' 104(6) 14_665 11 ?
C6 N1 C6' 40(10) 11 11 ?
C6 N1 C6' 115(4) 8_665 11 ?
C6 N1 C6' 19(6) . 11 ?
C6' N1 C6' 91(6) 8_665 11 ?
C6' N1 C6' 59(7) . 11 ?
C6' N1 C6' 120(6) 14_665 11 ?
C6 N1 Co1 122(4) 14_665 . ?
C6 N1 Co1 122(4) 11 . ?
C6 N1 Co1 122(4) 8_665 . ?
C6 N1 Co1 122(4) . . ?
C6' N1 Co1 120(3) 8_665 . ?
C6' N1 Co1 120(3) . . ?
C6' N1 Co1 120(3) 14_665 . ?
C6' N1 Co1 120(3) 11 . ?
C1 O1 Co1 123.5(3) . . ?
H11B O3 H11C 109.5 . . ?
C5 Si1 C5 110.10(16) 3 12_556 ?
C5 Si1 C5 110.10(16) 3 10_556 ?
C5 Si1 C5 108.2(3) 12_556 10_556 ?
C5 Si1 C5 108.2(3) 3 . ?
C5 Si1 C5 110.10(16) 12_556 . ?
C5 Si1 C5 110.10(16) 10_556 . ?

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 C1 C2 C3' 161.7(12) . . . . ?
O1 C1 C2 C3' -16.6(13) 16 . . . ?
O1 C1 C2 C3' 16.6(13) . . . 16 ?
O1 C1 C2 C3' -161.7(12) 16 . . 16 ?
O1 C1 C2 C3 -164.0(11) . . . . ?
O1 C1 C2 C3 17.7(13) 16 . . . ?
O1 C1 C2 C3 -17.7(13) . . . 16 ?
O1 C1 C2 C3 164.0(11) 16 . . 16 ?
C3' C2 C3 C4 -76.9(17) . . . . ?
C3' C2 C3 C4 1(2) 16 . . . ?
C3 C2 C3 C4 33(2) 16 . . . ?
C1 C2 C3 C4 -178.3(8) . . . . ?
C3' C2 C3' C4' -29(2) 16 . . . ?
C3 C2 C3' C4' 86.0(18) . . . . ?
C3 C2 C3' C4' 2(2) 16 . . . ?
C1 C2 C3' C4' -177.4(8) . . . . ?
C2 C3 C4 C5 -1.6(16) . . . . ?
C2 C3' C4' C5 -3.5(16) . . . . ?
C3' C4' C5 C4' 34(2) . . . 16 ?
C3' C4' C5 C4 -80.6(16) . . . . ?
C3' C4' C5 C4 4(2) . . . 16 ?
C3' C4' C5 Si1 -178.9(8) . . . . ?
C3 C4 C5 C4' 79.5(15) . . . . ?
C3 C4 C5 C4' 3(2) . . . 16 ?
C3 C4 C5 C4 -29(2) . . . 16 ?
C3 C4 C5 Si1 -179.9(8) . . . . ?
C6 C6 C7 C7 0.00(3) 11 . . 11 ?
N1 C6 C7 C7 77(16) . . . 11 ?
N1 C6 C7 C6 77(16) . . . 11 ?
C7 C6 C7 C6 0.00(7) 11 . . 11 ?
C6 C6 C7 C8 -79(10) 11 . . . ?
N1 C6 C7 C8 -2(24) . . . . ?
C7 C6 C7 C8 -79(10) 11 . . . ?
C6' C6' C7' C7' 0.000(12) 11 . . 11 ?
N1 C6' C7' C7' -55(6) . . . 11 ?
C6' C6' C7' C8 58(6) 11 . . . ?
N1 C6' C7' C8 3(11) . . . . ?
C7' C6' C7' C8 58(6) 11 . . . ?
N1 C6' C7' C6' -55(6) . . . 11 ?
C7' C6' C7' C6' 0.00(2) 11 . . 11 ?
C6' C6' C7' C7' 90.02(15) 11 . . 14_665 ?
N1 C6' C7' C7' 35(6) . . . 14_665 ?
C7' C6' C7' C7' 90.02(17) 11 . . 14_665 ?
C7' C7' C8 C7' 72(3) 11 . . 8_665 ?
C6' C7' C8 C7' -1(6) . . . 8_665 ?
C6' C7' C8 C7' 36(3) 11 . . 8_665 ?
C7' C7' C8 C7' -53(5) 14_665 . . 8_665 ?
C6' C7' C8 C7' -74(7) . . . 11 ?
C6' C7' C8 C7' -36(4) 11 . . 11 ?
C7' C7' C8 C7' -125(5) 14_665 . . 11 ?
C7' C7' C8 C7' 125(5) 11 . . 14_665 ?
C6' C7' C8 C7' 51(10) . . . 14_665 ?
C6' C7' C8 C7' 89(5) 11 . . 14_665 ?
C7' C7' C8 C7 -1(23) 11 . . 11 ?
C6' C7' C8 C7 -74(22) . . . 11 ?
C6' C7' C8 C7 -36(20) 11 . . 11 ?
C7' C7' C8 C7 -125(20) 14_665 . . 11 ?
C7' C7' C8 C7 0(12) 11 . . . ?
C6' C7' C8 C7 -74(12) . . . . ?
C6' C7' C8 C7 -36(10) 11 . . . ?
C7' C7' C8 C7 -125(9) 14_665 . . . ?
C7' C7' C8 C7 92(4) 11 . . 14_665 ?
C6' C7' C8 C7 18(8) . . . 14_665 ?
C6' C7' C8 C7 56(6) 11 . . 14_665 ?
C7' C7' C8 C7 -33(7) 14_665 . . 14_665 ?
C7' C7' C8 C7 109(5) 11 . . 8_665 ?
C6' C7' C8 C7 35(11) . . . 8_665 ?
C6' C7' C8 C7 73(7) 11 . . 8_665 ?
C7' C7' C8 C7 -16(5) 14_665 . . 8_665 ?
C7' C7' C8 C8 -108(3) 11 . . 9_575 ?
C6' C7' C8 C8 179(6) . . . 9_575 ?
C6' C7' C8 C8 -144(3) 11 . . 9_575 ?
C7' C7' C8 C8 127(5) 14_665 . . 9_575 ?
C7 C7 C8 C7' 0(11) 11 . . . ?
C6 C7 C8 C7' 85(15) . . . . ?
C6 C7 C8 C7' 63(12) 11 . . . ?
C7 C7 C8 C7' -122(4) 11 . . 8_665 ?
C6 C7 C8 C7' -38(16) . . . 8_665 ?
C6 C7 C8 C7' -59(13) 11 . . 8_665 ?
C7 C7 C8 C7' -180(21) 11 . . 11 ?
C6 C7 C8 C7' -95(27) . . . 11 ?
C6 C7 C8 C7' -116(27) 11 . . 11 ?
C7 C7 C8 C7' -63(3) 11 . . 14_665 ?
C6 C7 C8 C7' 22(13) . . . 14_665 ?
C6 C7 C8 C7' 0(11) 11 . . 14_665 ?
C6 C7 C8 C7 85(13) . . . 11 ?
C6 C7 C8 C7 64(11) 11 . . 11 ?
C7 C7 C8 C7 -103(7) 11 . . 14_665 ?
C6 C7 C8 C7 -19(18) . . . 14_665 ?
C6 C7 C8 C7 -40(16) 11 . . 14_665 ?
C7 C7 C8 C7 -84(3) 11 . . 8_665 ?
C6 C7 C8 C7 1(11) . . . 8_665 ?
C6 C7 C8 C7 -20(9) 11 . . 8_665 ?
C7 C7 C8 C8 96(4) 11 . . 9_575 ?
C6 C7 C8 C8 -179(11) . . . 9_575 ?
C6 C7 C8 C8 160(9) 11 . . 9_575 ?
C6 C6 N1 C6 106(12) 11 . . 14_665 ?
C7 C6 N1 C6 24(27) . . . 14_665 ?
C7 C6 N1 C6 45(23) 11 . . 14_665 ?
C7 C6 N1 C6 -82(17) . . . 11 ?
C7 C6 N1 C6 -61(13) 11 . . 11 ?
C6 C6 N1 C6 83(5) 11 . . 8_665 ?
C7 C6 N1 C6 1(12) . . . 8_665 ?
C7 C6 N1 C6 22(9) 11 . . 8_665 ?
C6 C6 N1 C6' 124(5) 11 . . 8_665 ?
C7 C6 N1 C6' 42(21) . . . 8_665 ?
C7 C6 N1 C6' 63(17) 11 . . 8_665 ?
C6 C6 N1 C6' 4(10) 11 . . . ?
C7 C6 N1 C6' -78(17) . . . . ?
C7 C6 N1 C6' -58(13) 11 . . . ?
C6 C6 N1 C6' 62(3) 11 . . 14_665 ?
C7 C6 N1 C6' -20(17) . . . 14_665 ?
C7 C6 N1 C6' 1(13) 11 . . 14_665 ?
C6 C6 N1 C6' 173(20) 11 . . 11 ?
C7 C6 N1 C6' 90(27) . . . 11 ?
C7 C6 N1 C6' 111(26) 11 . . 11 ?
C6 C6 N1 Co1 -97(5) 11 . . . ?
C7 C6 N1 Co1 -179(12) . . . . ?
C7 C6 N1 Co1 -158(9) 11 . . . ?
C7' C6' N1 C6 -22(7) . . . 14_665 ?
C6' C6' N1 C6 -92(7) 11 . . 14_665 ?
C7' C6' N1 C6 -56(7) 11 . . 14_665 ?
C7' C6' N1 C6 78(20) . . . 11 ?
C6' C6' N1 C6 8(22) 11 . . 11 ?
C7' C6' N1 C6 45(19) 11 . . 11 ?
C7' C6' N1 C6 -41(13) . . . 8_665 ?
C6' C6' N1 C6 -111(7) 11 . . 8_665 ?
C7' C6' N1 C6 -75(10) 11 . . 8_665 ?
C7' C6' N1 C6 74(11) . . . . ?
C6' C6' N1 C6 4(11) 11 . . . ?
C7' C6' N1 C6 40(9) 11 . . . ?
C7' C6' N1 C6' -1(5) . . . 8_665 ?
C6' C6' N1 C6' -71(3) 11 . . 8_665 ?
C7' C6' N1 C6' -35(2) 11 . . 8_665 ?
C7' C6' N1 C6' -55(9) . . . 14_665 ?
C6' C6' N1 C6' -125(5) 11 . . 14_665 ?
C7' C6' N1 C6' -89(5) 11 . . 14_665 ?
C7' C6' N1 C6' 70(7) . . . 11 ?
C7' C6' N1 C6' 36(4) 11 . . 11 ?
C7' C6' N1 Co1 179(5) . . . . ?
C6' C6' N1 Co1 109(3) 11 . . . ?
C7' C6' N1 Co1 145(2) 11 . . . ?
O1 Co1 N1 C6 32(9) 14_665 . . 14_665 ?
O1 Co1 N1 C6 -148(9) 11 . . 14_665 ?
O1 Co1 N1 C6 124(9) . . . 14_665 ?
O1 Co1 N1 C6 -56(9) 8_665 . . 14_665 ?
Co1 Co1 N1 C6 -169(100) 9_665 . . 14_665 ?
O1 Co1 N1 C6 -148(9) 14_665 . . 11 ?
O1 Co1 N1 C6 32(9) 11 . . 11 ?
O1 Co1 N1 C6 -56(9) . . . 11 ?
O1 Co1 N1 C6 124(9) 8_665 . . 11 ?
Co1 Co1 N1 C6 11(100) 9_665 . . 11 ?
O1 Co1 N1 C6 56(9) 14_665 . . 8_665 ?
O1 Co1 N1 C6 -124(9) 11 . . 8_665 ?
O1 Co1 N1 C6 148(9) . . . 8_665 ?
O1 Co1 N1 C6 -32(9) 8_665 . . 8_665 ?
Co1 Co1 N1 C6 -144(100) 9_665 . . 8_665 ?
O1 Co1 N1 C6 -124(9) 14_665 . . . ?
O1 Co1 N1 C6 56(9) 11 . . . ?
O1 Co1 N1 C6 -32(9) . . . . ?
O1 Co1 N1 C6 148(9) 8_665 . . . ?
Co1 Co1 N1 C6 36(100) 9_665 . . . ?
O1 Co1 N1 C6' 10(4) 14_665 . . 8_665 ?
O1 Co1 N1 C6' -170(4) 11 . . 8_665 ?
O1 Co1 N1 C6' 102(4) . . . 8_665 ?
O1 Co1 N1 C6' -78(4) 8_665 . . 8_665 ?
Co1 Co1 N1 C6' 169(100) 9_665 . . 8_665 ?
O1 Co1 N1 C6' -170(4) 14_665 . . . ?
O1 Co1 N1 C6' 10(4) 11 . . . ?
O1 Co1 N1 C6' -78(4) . . . . ?
O1 Co1 N1 C6' 102(4) 8_665 . . . ?
Co1 Co1 N1 C6' -11(100) 9_665 . . . ?
O1 Co1 N1 C6' 78(4) 14_665 . . 14_665 ?
O1 Co1 N1 C6' -102(4) 11 . . 14_665 ?
O1 Co1 N1 C6' 170(4) . . . 14_665 ?
O1 Co1 N1 C6' -10(4) 8_665 . . 14_665 ?
Co1 Co1 N1 C6' -122(100) 9_665 . . 14_665 ?
O1 Co1 N1 C6' -102(4) 14_665 . . 11 ?
O1 Co1 N1 C6' 78(4) 11 . . 11 ?
O1 Co1 N1 C6' -10(4) . . . 11 ?
O1 Co1 N1 C6' 170(4) 8_665 . . 11 ?
Co1 Co1 N1 C6' 58(100) 9_665 . . 11 ?
O1 C1 O1 Co1 6.2(8) 16 . . . ?
C2 C1 O1 Co1 -172.0(3) . . . . ?
O1 Co1 O1 C1 -86.7(4) 14_665 . . . ?
O1 Co1 O1 C1 81.3(4) 11 . . . ?
O1 Co1 O1 C1 -2.9(4) 8_665 . . . ?
N1 Co1 O1 C1 177.1(4) . . . . ?
Co1 Co1 O1 C1 -2.9(4) 9_665 . . . ?
C4' C5 Si1 C5 -70.9(11) . . . 3 ?
C4' C5 Si1 C5 70.9(11) 16 . . 3 ?
C4 C5 Si1 C5 -106.2(11) . . . 3 ?
C4 C5 Si1 C5 106.2(11) 16 . . 3 ?
C4' C5 Si1 C5 168.7(12) . . . 12_556 ?
C4' C5 Si1 C5 -49.5(11) 16 . . 12_556 ?
C4 C5 Si1 C5 133.4(11) . . . 12_556 ?
C4 C5 Si1 C5 -14.2(11) 16 . . 12_556 ?
C4' C5 Si1 C5 49.5(11) . . . 10_556 ?
C4' C5 Si1 C5 -168.7(12) 16 . . 10_556 ?
C4 C5 Si1 C5 14.2(11) . . . 10_556 ?
C4 C5 Si1 C5 -133.4(11) 16 . . 10_556 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.98
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_aa
_audit_block_doi                 10.5517/cc14gk6c
_database_code_depnum_ccdc_archive 'CCDC 1056672'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5CE01192B 2015
_audit_update_record             
;
2015-03-28 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Cu2TCS(4,4?-bipy)
_chemical_name_common            Cu-TCS
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H26 Cu2 N2 O9 Si'
_chemical_formula_sum            'C38 H26 Cu2 N2 O9 Si'
_chemical_formula_weight         809.78

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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   ' P42/mcm '

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

_cell_length_a                   9.7078(3)
_cell_length_b                   9.7078(3)
_cell_length_c                   21.7592(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2050.62(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    1664
_cell_measurement_theta_min      2.8325
_cell_measurement_theta_max      21.809

_exptl_crystal_description       cubic
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_T_max  0.8328
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11587
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.98
_reflns_number_total             1127
_reflns_number_gt                897
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          SQUEEZE

_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)+(0.1088P)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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1127
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1401
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002

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 0.3658(4) 0.3658(4) 0.0810(2) 0.0399(11) Uani 1 2 d S A .
C2 C 0.2775(3) 0.2775(3) 0.1227(2) 0.0375(10) Uani 1 2 d S . .
C3 C 0.3357(11) 0.1702(12) 0.1563(8) 0.043(3) Uani 0.48(2) 1 d P A 1
H3 H 0.4298 0.1536 0.1536 0.052 Uiso 0.48(2) 1 calc PR A 1
C3' C 0.2987(12) 0.1385(11) 0.1278(7) 0.045(3) Uani 0.52(2) 1 d P A 2
H3' H 0.3706 0.0974 0.1063 0.054 Uiso 0.52(2) 1 calc PR A 2
C4 C 0.2552(11) 0.0885(12) 0.1937(8) 0.044(3) Uani 0.48(2) 1 d P A 1
H4 H 0.2957 0.0178 0.2161 0.053 Uiso 0.48(2) 1 calc PR A 1
C4' C 0.2155(13) 0.0593(9) 0.1641(7) 0.046(3) Uani 0.52(2) 1 d P A 2
H4' H 0.2314 -0.0351 0.1654 0.055 Uiso 0.52(2) 1 calc PR A 2
C5 C 0.1111(3) 0.1111(3) 0.1984(2) 0.0383(11) Uani 1 2 d S . .
C6 C 0.128(10) 0.715(8) 0.011(8) 0.06(6) Uani 0.239(11) 1 d P . 1
H6 H 0.1122 0.6218 -0.0151 0.070 Uiso 0.239(11) 1 d PR A 1
C6' C 0.130(9) 0.722(8) -0.032(4) 0.058(13) Uani 0.261(11) 1 d P . 2
H6' H 0.0901 0.6387 -0.0607 0.070 Uiso 0.261(11) 1 d PR A 2
C7 C 0.027(9) 0.807(8) 0.011(5) 0.06(5) Uani 0.239(11) 1 d P . 1
H7 H -0.0506 0.7602 -0.0109 0.070 Uiso 0.239(11) 1 d PR A 1
C7' C 0.030(8) 0.823(6) -0.030(5) 0.062(17) Uani 0.261(11) 1 d P . 2
H7' H -0.0266 0.8139 -0.0639 0.074 Uiso 0.261(11) 1 d PR A 2
C8 C 0.0527(5) 0.9473(5) 0.0000 0.0374(15) Uani 1 4 d S . .
Cu1 Cu 0.40604(5) 0.59397(5) 0.0000 0.0317(3) Uani 1 4 d S . .
N1 N 0.2541(4) 0.7459(4) 0.0000 0.0393(13) Uani 1 4 d S . .
O1 O 0.3188(3) 0.4784(3) 0.06424(14) 0.0642(9) Uani 1 1 d . . .
O3 O 0.5000 0.5000 0.2500 0.90(6) Uani 1 8 d S . .
H11B H 0.5305 0.5836 0.2692 1.356 Uiso 0.13 1 d PR . .
H11C H 0.4164 0.4695 0.2692 1.356 Uiso 0.13 1 d PR . .
Si1 Si 0.0000 0.0000 0.2500 0.0334(6) Uani 1 8 d S . .


_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 1.239(3) 16 ?
C1 O1 1.239(3) . ?
C1 C2 1.514(7) . ?
C2 C3' 1.370(10) 16 ?
C2 C3' 1.370(10) . ?
C2 C3 1.393(10) 16 ?
C2 C3 1.393(10) . ?
C3 C4 1.379(13) . ?
C3 H3 0.9300 . ?
C3' C4' 1.367(11) . ?
C3' H3' 0.9300 . ?
C4 C5 1.419(10) . ?
C4 H4 0.9300 . ?
C4' C5 1.354(8) . ?
C4' H4' 0.9300 . ?
C5 C4' 1.354(8) 16 ?
C5 C4 1.419(10) 16 ?
C5 Si1 1.894(5) . ?
C6 C6 0.5(4) 11 ?
C6 N1 1.28(10) . ?
C6 C7 1.32(11) . ?
C6 C7 1.40(12) 11 ?
C6 H6 1.0775 . ?
C6' C7' 1.38(10) . ?
C6' C6' 1.39(17) 11 ?
C6' N1 1.41(8) . ?
C6' C7' 1.93(12) 11 ?
C6' H6 1.0509 . ?
C6' H6' 1.0892 . ?
C7 C7 0.5(2) 11 ?
C7 C6 1.40(12) 11 ?
C7 C8 1.41(8) . ?
C7 H7 0.9925 . ?
C7' C7' 1.3(2) 11 ?
C7' C8 1.39(7) . ?
C7' C6' 1.93(12) 11 ?
C7' C7' 2.02(14) 14_665 ?
C7' H7 1.0757 . ?
C7' H7' 0.9209 . ?
C8 C7' 1.39(7) 8_665 ?
C8 C7' 1.39(7) 11 ?
C8 C7' 1.39(7) 14_665 ?
C8 C7 1.41(8) 11 ?
C8 C7 1.41(8) 14_665 ?
C8 C7 1.41(8) 8_665 ?
C8 C8 1.446(13) 9_575 ?
Cu1 O1 1.982(3) 14_665 ?
Cu1 O1 1.982(3) 8_665 ?
Cu1 O1 1.982(3) 11 ?
Cu1 O1 1.982(3) . ?
Cu1 N1 2.086(6) . ?
Cu1 Cu1 2.5801(13) 9_665 ?
N1 C6 1.28(10) 14_665 ?
N1 C6 1.28(10) 11 ?
N1 C6 1.28(10) 8_665 ?
N1 C6' 1.41(8) 8_665 ?
N1 C6' 1.41(8) 11 ?
N1 C6' 1.41(8) 14_665 ?
O3 H11B 0.9600 . ?
O3 H11C 0.9600 . ?
Si1 C5 1.894(5) 3 ?
Si1 C5 1.894(5) 12_556 ?
Si1 C5 1.894(5) 10_556 ?

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 O1 124.2(5) 16 . ?
O1 C1 C2 117.9(2) 16 . ?
O1 C1 C2 117.9(2) . . ?
C3' C2 C3' 106.8(10) 16 . ?
C3' C2 C3 32.8(4) 16 16 ?
C3' C2 C3 118.0(5) . 16 ?
C3' C2 C3 118.0(5) 16 . ?
C3' C2 C3 32.8(4) . . ?
C3 C2 C3 109.2(10) 16 . ?
C3' C2 C1 121.4(4) 16 . ?
C3' C2 C1 121.4(4) . . ?
C3 C2 C1 120.6(4) 16 . ?
C3 C2 C1 120.6(4) . . ?
C4 C3 C2 120.7(7) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C4' C3' C2 120.8(7) . . ?
C4' C3' H3' 119.6 . . ?
C2 C3' H3' 119.6 . . ?
C3 C4 C5 120.8(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C5 C4' C3' 123.5(7) . . ?
C5 C4' H4' 118.2 . . ?
C3' C4' H4' 118.2 . . ?
C4' C5 C4' 104.6(10) . 16 ?
C4' C5 C4 33.5(4) . . ?
C4' C5 C4 116.2(5) 16 . ?
C4' C5 C4 116.2(5) . 16 ?
C4' C5 C4 33.5(4) 16 16 ?
C4 C5 C4 107.4(10) . 16 ?
C4' C5 Si1 122.8(4) . . ?
C4' C5 Si1 122.8(4) 16 . ?
C4 C5 Si1 121.0(4) . . ?
C4 C5 Si1 121.0(4) 16 . ?
C6 C6 N1 80(8) 11 . ?
C6 C6 C7 90(9) 11 . ?
N1 C6 C7 124(7) . . ?
C6 C6 C7 71(8) 11 11 ?
N1 C6 C7 118(9) . 11 ?
C7 C6 C7 19(9) . 11 ?
C6 C6 H6 58.6 11 . ?
N1 C6 H6 103.6 . . ?
C7 C6 H6 117.4 . . ?
C7 C6 H6 105.3 11 . ?
C7' C6' C6' 88(5) . 11 ?
C7' C6' N1 118(6) . . ?
C6' C6' N1 60(4) 11 . ?
C7' C6' C7' 43(6) . 11 ?
C6' C6' C7' 46(3) 11 11 ?
N1 C6' C7' 90(5) . 11 ?
C7' C6' H6 122.3 . . ?
C6' C6' H6 69.6 11 . ?
N1 C6' H6 96.8 . . ?
C7' C6' H6 98.3 11 . ?
C7' C6' H6' 107.3 . . ?
C6' C6' H6' 124.9 11 . ?
N1 C6' H6' 134.9 . . ?
C7' C6' H6' 126.9 11 . ?
H6 C6' H6' 57.3 . . ?
C7 C7 C6 90(9) 11 . ?
C7 C7 C6 71(8) 11 11 ?
C6 C7 C6 19(10) . 11 ?
C7 C7 C8 81(4) 11 . ?
C6 C7 C8 121(8) . . ?
C6 C7 C8 116(7) 11 . ?
C7 C7 H7 62.0 11 . ?
C6 C7 H7 104.9 . . ?
C6 C7 H7 95.0 11 . ?
C8 C7 H7 120.0 . . ?
C7' C7' C6' 92(5) 11 . ?
C7' C7' C8 62(4) 11 . ?
C6' C7' C8 121(7) . . ?
C7' C7' C6' 46(3) 11 11 ?
C6' C7' C6' 46(6) . 11 ?
C8 C7' C6' 92(6) . 11 ?
C7' C7' C7' 90.000(3) 11 14_665 ?
C6' C7' C7' 90(4) . 14_665 ?
C8 C7' C7' 43(3) . 14_665 ?
C6' C7' C7' 90(3) 11 14_665 ?
C7' C7' H7 67.1 11 . ?
C6' C7' H7 96.7 . . ?
C8 C7' H7 115.2 . . ?
C6' C7' H7 78.6 11 . ?
C7' C7' H7 156.1 14_665 . ?
C7' C7' H7' 143.0 11 . ?
C6' C7' H7' 108.9 . . ?
C8 C7' H7' 123.8 . . ?
C6' C7' H7' 143.8 11 . ?
C7' C7' H7' 119.3 14_665 . ?
H7 C7' H7' 79.9 . . ?
C7' C8 C7' 120(6) . 8_665 ?
C7' C8 C7' 56(7) . 11 ?
C7' C8 C7' 93(6) 8_665 11 ?
C7' C8 C7' 93(6) . 14_665 ?
C7' C8 C7' 56(7) 8_665 14_665 ?
C7' C8 C7' 120(6) 11 14_665 ?
C7' C8 C7 19(4) . 11 ?
C7' C8 C7 113(2) 8_665 11 ?
C7' C8 C7 37(7) 11 11 ?
C7' C8 C7 103(3) 14_665 11 ?
C7' C8 C7 37(7) . . ?
C7' C8 C7 103(3) 8_665 . ?
C7' C8 C7 19(4) 11 . ?
C7' C8 C7 113(2) 14_665 . ?
C7 C8 C7 19(9) 11 . ?
C7' C8 C7 113(2) . 14_665 ?
C7' C8 C7 19(4) 8_665 14_665 ?
C7' C8 C7 103(3) 11 14_665 ?
C7' C8 C7 37(7) 14_665 14_665 ?
C7 C8 C7 112(7) 11 14_665 ?
C7 C8 C7 109(8) . 14_665 ?
C7' C8 C7 103(3) . 8_665 ?
C7' C8 C7 37(7) 8_665 8_665 ?
C7' C8 C7 113(2) 11 8_665 ?
C7' C8 C7 19(4) 14_665 8_665 ?
C7 C8 C7 109(8) 11 8_665 ?
C7 C8 C7 112(7) . 8_665 ?
C7 C8 C7 19(9) 14_665 8_665 ?
C7' C8 C8 120(3) . 9_575 ?
C7' C8 C8 120(3) 8_665 9_575 ?
C7' C8 C8 120(3) 11 9_575 ?
C7' C8 C8 120(3) 14_665 9_575 ?
C7 C8 C8 124(4) 11 9_575 ?
C7 C8 C8 124(4) . 9_575 ?
C7 C8 C8 124(4) 14_665 9_575 ?
C7 C8 C8 124(4) 8_665 9_575 ?
O1 Cu1 O1 89.7(2) 14_665 8_665 ?
O1 Cu1 O1 168.74(14) 14_665 11 ?
O1 Cu1 O1 89.2(2) 8_665 11 ?
O1 Cu1 O1 89.2(2) 14_665 . ?
O1 Cu1 O1 168.74(14) 8_665 . ?
O1 Cu1 O1 89.7(2) 11 . ?
O1 Cu1 N1 95.63(7) 14_665 . ?
O1 Cu1 N1 95.63(7) 8_665 . ?
O1 Cu1 N1 95.63(7) 11 . ?
O1 Cu1 N1 95.63(7) . . ?
O1 Cu1 Cu1 84.37(7) 14_665 9_665 ?
O1 Cu1 Cu1 84.37(7) 8_665 9_665 ?
O1 Cu1 Cu1 84.37(7) 11 9_665 ?
O1 Cu1 Cu1 84.37(7) . 9_665 ?
N1 Cu1 Cu1 180.0 . 9_665 ?
C6 N1 C6 118(7) 14_665 11 ?
C6 N1 C6 114(9) 14_665 . ?
C6 N1 C6 21(10) 11 . ?
C6 N1 C6 21(10) 14_665 8_665 ?
C6 N1 C6 114(9) 11 8_665 ?
C6 N1 C6 118(7) . 8_665 ?
C6 N1 C6' 19(6) 14_665 8_665 ?
C6 N1 C6' 116(4) 11 8_665 ?
C6 N1 C6' 106(6) . 8_665 ?
C6 N1 C6' 40(10) 8_665 8_665 ?
C6 N1 C6' 116(4) 14_665 . ?
C6 N1 C6' 19(6) 11 . ?
C6 N1 C6' 40(10) . . ?
C6 N1 C6' 106(6) 8_665 . ?
C6' N1 C6' 122(6) 8_665 . ?
C6 N1 C6' 106(6) 14_665 11 ?
C6 N1 C6' 40(10) 11 11 ?
C6 N1 C6' 19(6) . 11 ?
C6 N1 C6' 116(4) 8_665 11 ?
C6' N1 C6' 92(6) 8_665 11 ?
C6' N1 C6' 59(7) . 11 ?
C6 N1 C6' 40(10) 14_665 14_665 ?
C6 N1 C6' 106(6) 11 14_665 ?
C6 N1 C6' 116(4) . 14_665 ?
C6 N1 C6' 19(6) 8_665 14_665 ?
C6' N1 C6' 59(7) 8_665 14_665 ?
C6' N1 C6' 92(6) . 14_665 ?
C6' N1 C6' 122(6) 11 14_665 ?
C6 N1 Cu1 121(4) 14_665 . ?
C6 N1 Cu1 121(4) 11 . ?
C6 N1 Cu1 121(4) . . ?
C6 N1 Cu1 121(4) 8_665 . ?
C6' N1 Cu1 119(3) 8_665 . ?
C6' N1 Cu1 119(3) . . ?
C6' N1 Cu1 119(3) 11 . ?
C6' N1 Cu1 119(3) 14_665 . ?
C1 O1 Cu1 123.3(3) . . ?
H11B O3 H11C 109.5 . . ?
C5 Si1 C5 110.61(16) 3 12_556 ?
C5 Si1 C5 110.61(16) 3 10_556 ?
C5 Si1 C5 107.2(3) 12_556 10_556 ?
C5 Si1 C5 107.2(3) 3 . ?
C5 Si1 C5 110.61(16) 12_556 . ?
C5 Si1 C5 110.61(16) 10_556 . ?

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 C1 C2 C3' -159.1(10) 16 . . 16 ?
O1 C1 C2 C3' 18.6(11) . . . 16 ?
O1 C1 C2 C3' -18.6(11) 16 . . . ?
O1 C1 C2 C3' 159.1(10) . . . . ?
O1 C1 C2 C3 162.5(10) 16 . . 16 ?
O1 C1 C2 C3 -19.9(11) . . . 16 ?
O1 C1 C2 C3 19.9(11) 16 . . . ?
O1 C1 C2 C3 -162.5(10) . . . . ?
C3' C2 C3 C4 0(2) 16 . . . ?
C3' C2 C3 C4 -77.5(12) . . . . ?
C3 C2 C3 C4 34.5(19) 16 . . . ?
C1 C2 C3 C4 -179.1(8) . . . . ?
C3' C2 C3' C4' -32.5(18) 16 . . . ?
C3 C2 C3' C4' 1(2) 16 . . . ?
C3 C2 C3' C4' 83.2(13) . . . . ?
C1 C2 C3' C4' -178.0(8) . . . . ?
C2 C3 C4 C5 0.5(16) . . . . ?
C2 C3' C4' C5 -2.0(16) . . . . ?
C3' C4' C5 C4' 35(2) . . . 16 ?
C3' C4' C5 C4 -80.4(13) . . . . ?
C3' C4' C5 C4 2(2) . . . 16 ?
C3' C4' C5 Si1 -178.3(8) . . . . ?
C3 C4 C5 C4' 76.8(12) . . . . ?
C3 C4 C5 C4' 0(2) . . . 16 ?
C3 C4 C5 C4 -34.6(19) . . . 16 ?
C3 C4 C5 Si1 -179.6(8) . . . . ?
C6 C6 C7 C7 0.00(3) 11 . . 11 ?
N1 C6 C7 C7 77(15) . . . 11 ?
N1 C6 C7 C6 77(15) . . . 11 ?
C7 C6 C7 C6 0.00(6) 11 . . 11 ?
C6 C6 C7 C8 -79(9) 11 . . . ?
N1 C6 C7 C8 -2(22) . . . . ?
C7 C6 C7 C8 -79(9) 11 . . . ?
C6' C6' C7' C7' 0.000(13) 11 . . 11 ?
N1 C6' C7' C7' -55(6) . . . 11 ?
C6' C6' C7' C8 58(7) 11 . . . ?
N1 C6' C7' C8 3(11) . . . . ?
C7' C6' C7' C8 58(7) 11 . . . ?
N1 C6' C7' C6' -55(6) . . . 11 ?
C7' C6' C7' C6' 0.00(2) 11 . . 11 ?
C6' C6' C7' C7' 90.01(13) 11 . . 14_665 ?
N1 C6' C7' C7' 35(6) . . . 14_665 ?
C7' C6' C7' C7' 90.01(15) 11 . . 14_665 ?
C7' C7' C8 C7' 72(3) 11 . . 8_665 ?
C6' C7' C8 C7' -1(6) . . . 8_665 ?
C6' C7' C8 C7' 36(3) 11 . . 8_665 ?
C7' C7' C8 C7' -52(6) 14_665 . . 8_665 ?
C6' C7' C8 C7' -73(8) . . . 11 ?
C6' C7' C8 C7' -36(4) 11 . . 11 ?
C7' C7' C8 C7' -124(5) 14_665 . . 11 ?
C7' C7' C8 C7' 124(5) 11 . . 14_665 ?
C6' C7' C8 C7' 51(10) . . . 14_665 ?
C6' C7' C8 C7' 89(6) 11 . . 14_665 ?
C7' C7' C8 C7 0(22) 11 . . 11 ?
C6' C7' C8 C7 -73(20) . . . 11 ?
C6' C7' C8 C7 -36(19) 11 . . 11 ?
C7' C7' C8 C7 -124(19) 14_665 . . 11 ?
C7' C7' C8 C7 0(12) 11 . . . ?
C6' C7' C8 C7 -73(11) . . . . ?
C6' C7' C8 C7 -36(9) 11 . . . ?
C7' C7' C8 C7 -124(9) 14_665 . . . ?
C7' C7' C8 C7 91(3) 11 . . 14_665 ?
C6' C7' C8 C7 18(8) . . . 14_665 ?
C6' C7' C8 C7 56(5) 11 . . 14_665 ?
C7' C7' C8 C7 -33(7) 14_665 . . 14_665 ?
C7' C7' C8 C7 109(5) 11 . . 8_665 ?
C6' C7' C8 C7 35(11) . . . 8_665 ?
C6' C7' C8 C7 73(7) 11 . . 8_665 ?
C7' C7' C8 C7 -16(4) 14_665 . . 8_665 ?
C7' C7' C8 C8 -108(3) 11 . . 9_575 ?
C6' C7' C8 C8 179(6) . . . 9_575 ?
C6' C7' C8 C8 -144(3) 11 . . 9_575 ?
C7' C7' C8 C8 128(6) 14_665 . . 9_575 ?
C7 C7 C8 C7' 0(10) 11 . . . ?
C6 C7 C8 C7' 84(15) . . . . ?
C6 C7 C8 C7' 63(12) 11 . . . ?
C7 C7 C8 C7' -122(4) 11 . . 8_665 ?
C6 C7 C8 C7' -38(15) . . . 8_665 ?
C6 C7 C8 C7' -59(13) 11 . . 8_665 ?
C7 C7 C8 C7' 180(20) 11 . . 11 ?
C6 C7 C8 C7' -96(25) . . . 11 ?
C6 C7 C8 C7' -117(25) 11 . . 11 ?
C7 C7 C8 C7' -63(3) 11 . . 14_665 ?
C6 C7 C8 C7' 21(12) . . . 14_665 ?
C6 C7 C8 C7' 0(10) 11 . . 14_665 ?
C6 C7 C8 C7 84(12) . . . 11 ?
C6 C7 C8 C7 63(10) 11 . . 11 ?
C7 C7 C8 C7 -103(6) 11 . . 14_665 ?
C6 C7 C8 C7 -19(17) . . . 14_665 ?
C6 C7 C8 C7 -40(14) 11 . . 14_665 ?
C7 C7 C8 C7 -84(3) 11 . . 8_665 ?
C6 C7 C8 C7 1(10) . . . 8_665 ?
C6 C7 C8 C7 -20(9) 11 . . 8_665 ?
C7 C7 C8 C8 96(3) 11 . . 9_575 ?
C6 C7 C8 C8 -179(10) . . . 9_575 ?
C6 C7 C8 C8 160(9) 11 . . 9_575 ?
C6 C6 N1 C6 106(12) 11 . . 14_665 ?
C7 C6 N1 C6 24(26) . . . 14_665 ?
C7 C6 N1 C6 45(23) 11 . . 14_665 ?
C7 C6 N1 C6 -83(16) . . . 11 ?
C7 C6 N1 C6 -62(12) 11 . . 11 ?
C6 C6 N1 C6 84(5) 11 . . 8_665 ?
C7 C6 N1 C6 1(11) . . . 8_665 ?
C7 C6 N1 C6 22(8) 11 . . 8_665 ?
C6 C6 N1 C6' 125(5) 11 . . 8_665 ?
C7 C6 N1 C6' 42(20) . . . 8_665 ?
C7 C6 N1 C6' 63(16) 11 . . 8_665 ?
C6 C6 N1 C6' 4(10) 11 . . . ?
C7 C6 N1 C6' -79(16) . . . . ?
C7 C6 N1 C6' -58(13) 11 . . . ?
C6 C6 N1 C6' 173(19) 11 . . 11 ?
C7 C6 N1 C6' 90(26) . . . 11 ?
C7 C6 N1 C6' 111(25) 11 . . 11 ?
C6 C6 N1 C6' 62(3) 11 . . 14_665 ?
C7 C6 N1 C6' -21(16) . . . 14_665 ?
C7 C6 N1 C6' 0(13) 11 . . 14_665 ?
C6 C6 N1 Cu1 -96(5) 11 . . . ?
C7 C6 N1 Cu1 -179(11) . . . . ?
C7 C6 N1 Cu1 -158(8) 11 . . . ?
C7' C6' N1 C6 -23(7) . . . 14_665 ?
C6' C6' N1 C6 -93(6) 11 . . 14_665 ?
C7' C6' N1 C6 -56(7) 11 . . 14_665 ?
C7' C6' N1 C6 78(20) . . . 11 ?
C6' C6' N1 C6 8(21) 11 . . 11 ?
C7' C6' N1 C6 44(18) 11 . . 11 ?
C7' C6' N1 C6 74(11) . . . . ?
C6' C6' N1 C6 4(11) 11 . . . ?
C7' C6' N1 C6 41(9) 11 . . . ?
C7' C6' N1 C6 -42(13) . . . 8_665 ?
C6' C6' N1 C6 -112(7) 11 . . 8_665 ?
C7' C6' N1 C6 -75(9) 11 . . 8_665 ?
C7' C6' N1 C6' -1(5) . . . 8_665 ?
C6' C6' N1 C6' -72(3) 11 . . 8_665 ?
C7' C6' N1 C6' -35(2) 11 . . 8_665 ?
C7' C6' N1 C6' 70(8) . . . 11 ?
C7' C6' N1 C6' 37(4) 11 . . 11 ?
C7' C6' N1 C6' -56(10) . . . 14_665 ?
C6' C6' N1 C6' -126(5) 11 . . 14_665 ?
C7' C6' N1 C6' -90(5) 11 . . 14_665 ?
C7' C6' N1 Cu1 179(5) . . . . ?
C6' C6' N1 Cu1 108(3) 11 . . . ?
C7' C6' N1 Cu1 145(2) 11 . . . ?
O1 Cu1 N1 C6 33(9) 14_665 . . 14_665 ?
O1 Cu1 N1 C6 -57(9) 8_665 . . 14_665 ?
O1 Cu1 N1 C6 -147(9) 11 . . 14_665 ?
O1 Cu1 N1 C6 123(9) . . . 14_665 ?
Cu1 Cu1 N1 C6 168(9) 9_665 . . 14_665 ?
O1 Cu1 N1 C6 -147(9) 14_665 . . 11 ?
O1 Cu1 N1 C6 123(9) 8_665 . . 11 ?
O1 Cu1 N1 C6 33(9) 11 . . 11 ?
O1 Cu1 N1 C6 -57(9) . . . 11 ?
Cu1 Cu1 N1 C6 -12(9) 9_665 . . 11 ?
O1 Cu1 N1 C6 -123(9) 14_665 . . . ?
O1 Cu1 N1 C6 147(9) 8_665 . . . ?
O1 Cu1 N1 C6 57(9) 11 . . . ?
O1 Cu1 N1 C6 -33(9) . . . . ?
Cu1 Cu1 N1 C6 13(9) 9_665 . . . ?
O1 Cu1 N1 C6 57(9) 14_665 . . 8_665 ?
O1 Cu1 N1 C6 -33(9) 8_665 . . 8_665 ?
O1 Cu1 N1 C6 -123(9) 11 . . 8_665 ?
O1 Cu1 N1 C6 147(9) . . . 8_665 ?
Cu1 Cu1 N1 C6 -167(9) 9_665 . . 8_665 ?
O1 Cu1 N1 C6' 11(4) 14_665 . . 8_665 ?
O1 Cu1 N1 C6' -79(4) 8_665 . . 8_665 ?
O1 Cu1 N1 C6' -169(4) 11 . . 8_665 ?
O1 Cu1 N1 C6' 101(4) . . . 8_665 ?
Cu1 Cu1 N1 C6' 146(4) 9_665 . . 8_665 ?
O1 Cu1 N1 C6' -169(4) 14_665 . . . ?
O1 Cu1 N1 C6' 101(4) 8_665 . . . ?
O1 Cu1 N1 C6' 11(4) 11 . . . ?
O1 Cu1 N1 C6' -79(4) . . . . ?
Cu1 Cu1 N1 C6' -34(4) 9_665 . . . ?
O1 Cu1 N1 C6' -101(4) 14_665 . . 11 ?
O1 Cu1 N1 C6' 169(4) 8_665 . . 11 ?
O1 Cu1 N1 C6' 79(4) 11 . . 11 ?
O1 Cu1 N1 C6' -11(4) . . . 11 ?
Cu1 Cu1 N1 C6' 35(4) 9_665 . . 11 ?
O1 Cu1 N1 C6' 79(4) 14_665 . . 14_665 ?
O1 Cu1 N1 C6' -11(4) 8_665 . . 14_665 ?
O1 Cu1 N1 C6' -101(4) 11 . . 14_665 ?
O1 Cu1 N1 C6' 169(4) . . . 14_665 ?
Cu1 Cu1 N1 C6' -145(4) 9_665 . . 14_665 ?
O1 C1 O1 Cu1 7.3(8) 16 . . . ?
C2 C1 O1 Cu1 -170.2(3) . . . . ?
O1 Cu1 O1 C1 -87.8(4) 14_665 . . . ?
O1 Cu1 O1 C1 -3.4(4) 8_665 . . . ?
O1 Cu1 O1 C1 81.0(4) 11 . . . ?
N1 Cu1 O1 C1 176.6(4) . . . . ?
Cu1 Cu1 O1 C1 -3.4(4) 9_665 . . . ?
C4' C5 Si1 C5 -70.2(10) . . . 3 ?
C4' C5 Si1 C5 70.2(10) 16 . . 3 ?
C4 C5 Si1 C5 -109.9(10) . . . 3 ?
C4 C5 Si1 C5 109.9(10) 16 . . 3 ?
C4' C5 Si1 C5 169.1(11) . . . 12_556 ?
C4' C5 Si1 C5 -50.4(10) 16 . . 12_556 ?
C4 C5 Si1 C5 129.5(10) . . . 12_556 ?
C4 C5 Si1 C5 -10.8(9) 16 . . 12_556 ?
C4' C5 Si1 C5 50.4(10) . . . 10_556 ?
C4' C5 Si1 C5 -169.1(11) 16 . . 10_556 ?
C4 C5 Si1 C5 10.8(9) . . . 10_556 ?
C4 C5 Si1 C5 -129.5(10) 16 . . 10_556 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.98
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.080
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
