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

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

data_ak236b01
_database_code_depnum_ccdc_archive 'CCDC 999703'
_audit_update_record             
;
2014-04-28 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 N4 O2 S2 Si'
_chemical_formula_sum            'C32 H32 N4 O2 S2 Si'
_chemical_formula_weight         596.83

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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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
_symmetry_space_group_name_Hall  -P2ybc

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                   7.2839(4)
_cell_length_b                   20.7778(13)
_cell_length_c                   10.4718(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.342(5)
_cell_angle_gamma                90.00
_cell_volume                     1548.21(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    11198
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      26.15

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8972
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_process_details   XShape

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(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  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11770
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3026
_reflns_number_gt                2495
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_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)+(0.0375P)²+0.6044P] 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         3026
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
S1 S 0.68228(6) 0.36374(2) 0.20344(4) 0.04094(14) Uani 1 1 d . . .
Si1 Si 0.5000 0.5000 0.5000 0.02708(15) Uani 1 2 d S . .
O1 O 0.28672(15) 0.50721(5) 0.38333(10) 0.0306(3) Uani 1 1 d . . .
N1 N 0.57022(18) 0.57633(7) 0.43057(12) 0.0295(3) Uani 1 1 d . . .
N2 N 0.60001(19) 0.45228(7) 0.38097(13) 0.0334(3) Uani 1 1 d . . .
C1 C 0.7012(2) 0.62247(8) 0.45577(16) 0.0333(4) Uani 1 1 d . . .
C2 C 0.6528(2) 0.67391(8) 0.36504(16) 0.0334(4) Uani 1 1 d . . .
C3 C 0.4853(2) 0.65833(8) 0.28083(15) 0.0309(3) Uani 1 1 d . . .
C4 C 0.4315(2) 0.59687(8) 0.32317(14) 0.0279(3) Uani 1 1 d . . .
C5 C 0.8711(3) 0.61937(10) 0.56445(19) 0.0486(5) Uani 1 1 d . . .
H5A H 0.8326 0.6108 0.6470 0.073 Uiso 1 1 calc R . .
H5B H 0.9383 0.6605 0.5706 0.073 Uiso 1 1 calc R . .
H5C H 0.9539 0.5848 0.5471 0.073 Uiso 1 1 calc R . .
C6 C 0.7693(3) 0.73365(9) 0.36275(19) 0.0428(4) Uani 1 1 d . . .
H6A H 0.8205 0.7478 0.4537 0.051 Uiso 1 1 calc R . .
H6B H 0.6877 0.7685 0.3177 0.051 Uiso 1 1 calc R . .
C7 C 0.9318(3) 0.72304(12) 0.2937(3) 0.0668(7) Uani 1 1 d . . .
H7A H 1.0163 0.6900 0.3403 0.100 Uiso 1 1 calc R . .
H7B H 1.0011 0.7634 0.2929 0.100 Uiso 1 1 calc R . .
H7C H 0.8820 0.7089 0.2037 0.100 Uiso 1 1 calc R . .
C8 C 0.3865(3) 0.69858(9) 0.16787(17) 0.0412(4) Uani 1 1 d . . .
H8A H 0.4224 0.7438 0.1840 0.062 Uiso 1 1 calc R . .
H8B H 0.2503 0.6942 0.1583 0.062 Uiso 1 1 calc R . .
H8C H 0.4224 0.6840 0.0876 0.062 Uiso 1 1 calc R . .
C9 C 0.2777(2) 0.55583(8) 0.30062(14) 0.0283(3) Uani 1 1 d . . .
C10 C 0.1043(2) 0.56077(8) 0.19993(15) 0.0281(3) Uani 1 1 d . . .
C11 C 0.1067(2) 0.58135(8) 0.07325(16) 0.0333(4) Uani 1 1 d . . .
H11 H 0.2226 0.5918 0.0506 0.040 Uiso 1 1 calc R . .
C12 C -0.0591(3) 0.58656(9) -0.01893(17) 0.0404(4) Uani 1 1 d . . .
H12 H -0.0570 0.6008 -0.1049 0.049 Uiso 1 1 calc R . .
C13 C -0.2289(3) 0.57113(9) 0.01349(18) 0.0431(4) Uani 1 1 d . . .
H13 H -0.3432 0.5758 -0.0495 0.052 Uiso 1 1 calc R . .
C14 C -0.2316(2) 0.54894(9) 0.13790(18) 0.0391(4) Uani 1 1 d . . .
H14 H -0.3477 0.5377 0.1594 0.047 Uiso 1 1 calc R . .
C15 C -0.0669(2) 0.54306(8) 0.23069(16) 0.0327(4) Uani 1 1 d . . .
H15 H -0.0694 0.5270 0.3153 0.039 Uiso 1 1 calc R . .
C16 C 0.6337(2) 0.41485(8) 0.30672(15) 0.0291(3) 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
S1 C16 1.6081(17) . ?
Si1 O1 1.7655(10) . ?
Si1 O1 1.7655(10) 3_666 ?
Si1 N2 1.8589(14) . ?
Si1 N2 1.8589(14) 3_666 ?
Si1 N1 1.8613(13) 3_666 ?
Si1 N1 1.8613(13) . ?
O1 C9 1.3232(19) . ?
N1 C1 1.338(2) . ?
N1 C4 1.4081(19) . ?
N2 C16 1.163(2) . ?
C1 C2 1.423(2) . ?
C1 C5 1.493(2) . ?
C2 C3 1.382(2) . ?
C2 C6 1.507(2) . ?
C3 C4 1.434(2) . ?
C3 C8 1.501(2) . ?
C4 C9 1.387(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.529(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.466(2) . ?
C10 C11 1.397(2) . ?
C10 C15 1.402(2) . ?
C11 C12 1.379(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?

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 Si1 O1 180.000(1) . 3_666 ?
O1 Si1 N2 89.67(5) . . ?
O1 Si1 N2 90.33(6) 3_666 . ?
O1 Si1 N2 90.33(6) . 3_666 ?
O1 Si1 N2 89.67(5) 3_666 3_666 ?
N2 Si1 N2 180.0 . 3_666 ?
O1 Si1 N1 93.90(5) . 3_666 ?
O1 Si1 N1 86.10(5) 3_666 3_666 ?
N2 Si1 N1 89.27(6) . 3_666 ?
N2 Si1 N1 90.73(6) 3_666 3_666 ?
O1 Si1 N1 86.10(5) . . ?
O1 Si1 N1 93.90(5) 3_666 . ?
N2 Si1 N1 90.73(6) . . ?
N2 Si1 N1 89.27(6) 3_666 . ?
N1 Si1 N1 180.00(4) 3_666 . ?
C9 O1 Si1 115.52(10) . . ?
C1 N1 C4 107.46(13) . . ?
C1 N1 Si1 141.00(11) . . ?
C4 N1 Si1 111.10(10) . . ?
C16 N2 Si1 167.02(13) . . ?
N1 C1 C2 110.00(14) . . ?
N1 C1 C5 123.99(15) . . ?
C2 C1 C5 126.01(15) . . ?
C3 C2 C1 107.99(14) . . ?
C3 C2 C6 127.31(15) . . ?
C1 C2 C6 124.69(15) . . ?
C2 C3 C4 105.89(14) . . ?
C2 C3 C8 125.55(15) . . ?
C4 C3 C8 128.55(15) . . ?
C9 C4 N1 111.41(13) . . ?
C9 C4 C3 139.41(15) . . ?
N1 C4 C3 108.65(13) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 C7 112.61(16) . . ?
C2 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C2 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C4 115.65(13) . . ?
O1 C9 C10 116.03(13) . . ?
C4 C9 C10 128.28(14) . . ?
C11 C10 C15 119.36(14) . . ?
C11 C10 C9 121.40(14) . . ?
C15 C10 C9 119.23(14) . . ?
C12 C11 C10 120.13(16) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.19(16) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.92(16) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.48(16) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 119.84(15) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
N2 C16 S1 179.24(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Si1 O1 C9 -86.34(11) . . . . ?
N2 Si1 O1 C9 93.66(11) 3_666 . . . ?
N1 Si1 O1 C9 -175.59(11) 3_666 . . . ?
N1 Si1 O1 C9 4.41(11) . . . . ?
O1 Si1 N1 C1 167.58(19) . . . . ?
O1 Si1 N1 C1 -12.42(19) 3_666 . . . ?
N2 Si1 N1 C1 -102.80(19) . . . . ?
N2 Si1 N1 C1 77.20(19) 3_666 . . . ?
O1 Si1 N1 C4 -3.38(10) . . . . ?
O1 Si1 N1 C4 176.62(10) 3_666 . . . ?
N2 Si1 N1 C4 86.24(11) . . . . ?
N2 Si1 N1 C4 -93.76(11) 3_666 . . . ?
O1 Si1 N2 C16 -57.7(6) . . . . ?
O1 Si1 N2 C16 122.3(6) 3_666 . . . ?
N1 Si1 N2 C16 36.2(6) 3_666 . . . ?
N1 Si1 N2 C16 -143.8(6) . . . . ?
C4 N1 C1 C2 -0.61(18) . . . . ?
Si1 N1 C1 C2 -171.76(14) . . . . ?
C4 N1 C1 C5 178.98(17) . . . . ?
Si1 N1 C1 C5 7.8(3) . . . . ?
N1 C1 C2 C3 -0.13(19) . . . . ?
C5 C1 C2 C3 -179.70(17) . . . . ?
N1 C1 C2 C6 -179.10(16) . . . . ?
C5 C1 C2 C6 1.3(3) . . . . ?
C1 C2 C3 C4 0.79(18) . . . . ?
C6 C2 C3 C4 179.72(16) . . . . ?
C1 C2 C3 C8 -178.33(16) . . . . ?
C6 C2 C3 C8 0.6(3) . . . . ?
C1 N1 C4 C9 -172.24(14) . . . . ?
Si1 N1 C4 C9 1.81(16) . . . . ?
C1 N1 C4 C3 1.11(17) . . . . ?
Si1 N1 C4 C3 175.15(10) . . . . ?
C2 C3 C4 C9 169.28(19) . . . . ?
C8 C3 C4 C9 -11.6(3) . . . . ?
C2 C3 C4 N1 -1.17(17) . . . . ?
C8 C3 C4 N1 177.92(16) . . . . ?
C3 C2 C6 C7 -97.7(2) . . . . ?
C1 C2 C6 C7 81.1(2) . . . . ?
Si1 O1 C9 C4 -4.48(17) . . . . ?
Si1 O1 C9 C10 177.59(10) . . . . ?
N1 C4 C9 O1 1.55(19) . . . . ?
C3 C4 C9 O1 -168.73(18) . . . . ?
N1 C4 C9 C10 179.18(14) . . . . ?
C3 C4 C9 C10 8.9(3) . . . . ?
O1 C9 C10 C11 -143.62(15) . . . . ?
C4 C9 C10 C11 38.8(2) . . . . ?
O1 C9 C10 C15 34.9(2) . . . . ?
C4 C9 C10 C15 -142.72(17) . . . . ?
C15 C10 C11 C12 2.6(2) . . . . ?
C9 C10 C11 C12 -178.92(16) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 C12 C13 C14 -1.6(3) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C13 C14 C15 C10 1.2(3) . . . . ?
C11 C10 C15 C14 -3.0(2) . . . . ?
C9 C10 C15 C14 178.44(15) . . . . ?


_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.039
####################################################################### 
# 
# 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_ak240b01
_database_code_depnum_ccdc_archive 'CCDC 999704'
_audit_update_record             
;
2014-04-28 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H25 B Cu N7, C2 H3 N'
_chemical_formula_sum            'C19 H28 B Cu N8'
_chemical_formula_weight         442.84

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'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  -P2yn

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                   7.8880(6)
_cell_length_b                   34.301(2)
_cell_length_c                   8.8321(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.025(6)
_cell_angle_gamma                90.00
_cell_volume                     2215.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.23

_exptl_crystal_description       piece
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7213
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_process_details   XShape

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17010
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4355
_reflns_number_gt                3188
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_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)+(0.0569P)²+0.4879P] 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         4355
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.17726(5) 0.073162(9) -0.02782(4) 0.02893(12) Uani 1 1 d . . .
N1 N 0.3990(3) 0.07122(6) 0.1958(3) 0.0272(5) Uani 1 1 d . . .
N2 N 0.4487(3) 0.10688(6) 0.2707(2) 0.0251(5) Uani 1 1 d . . .
N3 N 0.2809(3) 0.12162(6) -0.0980(2) 0.0268(5) Uani 1 1 d . . .
N4 N 0.3481(3) 0.15006(6) 0.0194(2) 0.0257(5) Uani 1 1 d . . .
N5 N 0.0353(3) 0.10872(6) 0.0730(3) 0.0273(5) Uani 1 1 d . . .
N6 N 0.1357(3) 0.13836(6) 0.1695(2) 0.0266(5) Uani 1 1 d . . .
N7 N 0.0759(3) 0.02889(7) -0.1564(3) 0.0324(5) Uani 1 1 d . . .
B1 B 0.3381(4) 0.14397(9) 0.1901(3) 0.0262(6) Uani 1 1 d . . .
H1 H 0.397(3) 0.1687(7) 0.271(3) 0.016(6) Uiso 1 1 d . . .
C1 C 0.4937(5) 0.00261(9) 0.2440(4) 0.0421(7) Uani 1 1 d . . .
H1A H 0.3815 -0.0011 0.1474 0.063 Uiso 1 1 calc R . .
H1B H 0.4874 -0.0131 0.3344 0.063 Uiso 1 1 calc R . .
H1C H 0.5993 -0.0056 0.2189 0.063 Uiso 1 1 calc R . .
C2 C 0.5135(4) 0.04486(8) 0.2918(3) 0.0290(6) Uani 1 1 d . . .
C3 C 0.6390(4) 0.06323(9) 0.4299(3) 0.0343(6) Uani 1 1 d . . .
H3 H 0.7351 0.0513 0.5176 0.041 Uiso 1 1 calc R . .
C4 C 0.5942(4) 0.10249(8) 0.4124(3) 0.0282(6) Uani 1 1 d . . .
C5 C 0.6847(4) 0.13543(9) 0.5253(3) 0.0389(7) Uani 1 1 d . . .
H5A H 0.7395 0.1534 0.4703 0.058 Uiso 1 1 calc R . .
H5B H 0.7803 0.1251 0.6239 0.058 Uiso 1 1 calc R . .
H5C H 0.5935 0.1493 0.5555 0.058 Uiso 1 1 calc R . .
C6 C 0.2485(5) 0.10896(9) -0.3796(3) 0.0418(7) Uani 1 1 d . . .
H6A H 0.2235 0.0826 -0.3504 0.063 Uiso 1 1 calc R . .
H6B H 0.3467 0.1079 -0.4222 0.063 Uiso 1 1 calc R . .
H6C H 0.1378 0.1197 -0.4634 0.063 Uiso 1 1 calc R . .
C7 C 0.3061(4) 0.13449(8) -0.2313(3) 0.0312(6) Uani 1 1 d . . .
C8 C 0.3879(4) 0.17111(9) -0.2015(3) 0.0361(7) Uani 1 1 d . . .
H8 H 0.4197 0.1866 -0.2760 0.043 Uiso 1 1 calc R . .
C9 C 0.4137(4) 0.18042(8) -0.0419(3) 0.0308(6) Uani 1 1 d . . .
C10 C 0.4972(5) 0.21594(9) 0.0541(4) 0.0418(7) Uani 1 1 d . . .
H10A H 0.4003 0.2335 0.0569 0.063 Uiso 1 1 calc R . .
H10B H 0.5716 0.2293 0.0027 0.063 Uiso 1 1 calc R . .
H10C H 0.5747 0.2084 0.1657 0.063 Uiso 1 1 calc R . .
C11 C -0.2765(4) 0.08187(10) -0.0183(4) 0.0423(7) Uani 1 1 d . . .
H11A H -0.3582 0.0939 -0.1200 0.063 Uiso 1 1 calc R . .
H11B H -0.3473 0.0740 0.0471 0.063 Uiso 1 1 calc R . .
H11C H -0.2182 0.0589 -0.0437 0.063 Uiso 1 1 calc R . .
C12 C -0.1332(4) 0.11043(8) 0.0758(3) 0.0299(6) Uani 1 1 d . . .
C13 C -0.1415(4) 0.14154(9) 0.1753(3) 0.0351(6) Uani 1 1 d . . .
H13 H -0.2446 0.1494 0.1986 0.042 Uiso 1 1 calc R . .
C14 C 0.0283(4) 0.15844(8) 0.2323(3) 0.0310(6) Uani 1 1 d . . .
C15 C 0.0937(5) 0.19313(9) 0.3426(4) 0.0418(7) Uani 1 1 d . . .
H15A H 0.2176 0.1882 0.4217 0.063 Uiso 1 1 calc R . .
H15B H 0.0114 0.1977 0.4009 0.063 Uiso 1 1 calc R . .
H15C H 0.0946 0.2162 0.2772 0.063 Uiso 1 1 calc R . .
C16 C 0.0140(4) 0.00215(8) -0.2348(3) 0.0302(6) Uani 1 1 d . . .
C17 C -0.0640(5) -0.03194(9) -0.3363(4) 0.0399(7) Uani 1 1 d . . .
H17A H 0.0345 -0.0476 -0.3473 0.060 Uiso 1 1 calc R . .
H17B H -0.1473 -0.0234 -0.4445 0.060 Uiso 1 1 calc R . .
H17C H -0.1316 -0.0476 -0.2850 0.060 Uiso 1 1 calc R . .
N8 N 1.0465(5) 0.25876(10) 1.0154(4) 0.0727(10) Uani 1 1 d . . .
C18 C 0.9910(5) 0.23230(10) 0.9349(4) 0.0478(8) Uani 1 1 d . . .
C19 C 0.9188(5) 0.19859(10) 0.8312(4) 0.0519(9) Uani 1 1 d . . .
H19A H 0.8155 0.2066 0.7332 0.078 Uiso 1 1 calc R . .
H19B H 0.8776 0.1791 0.8912 0.078 Uiso 1 1 calc R . .
H19C H 1.0147 0.1873 0.7994 0.078 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
Cu1 N7 1.885(2) . ?
Cu1 N3 2.049(2) . ?
Cu1 N5 2.069(2) . ?
Cu1 N1 2.091(2) . ?
N1 C2 1.333(3) . ?
N1 N2 1.376(3) . ?
N2 C4 1.352(3) . ?
N2 B1 1.556(4) . ?
N3 C7 1.339(3) . ?
N3 N4 1.377(3) . ?
N4 C9 1.363(3) . ?
N4 B1 1.552(3) . ?
N5 C12 1.340(3) . ?
N5 N6 1.372(3) . ?
N6 C14 1.361(3) . ?
N6 B1 1.550(4) . ?
N7 C16 1.142(4) . ?
B1 H1 1.09(3) . ?
C1 C2 1.501(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.400(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.499(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.498(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.392(4) . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.490(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.491(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.399(4) . ?
C13 C14 1.371(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.501(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.462(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N8 C18 1.135(4) . ?
C18 C19 1.452(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
N7 Cu1 N3 126.77(9) . . ?
N7 Cu1 N5 123.93(9) . . ?
N3 Cu1 N5 89.65(8) . . ?
N7 Cu1 N1 123.97(9) . . ?
N3 Cu1 N1 91.38(9) . . ?
N5 Cu1 N1 90.49(8) . . ?
C2 N1 N2 107.1(2) . . ?
C2 N1 Cu1 138.52(19) . . ?
N2 N1 Cu1 114.35(16) . . ?
C4 N2 N1 109.6(2) . . ?
C4 N2 B1 130.6(2) . . ?
N1 N2 B1 119.8(2) . . ?
C7 N3 N4 106.7(2) . . ?
C7 N3 Cu1 137.80(19) . . ?
N4 N3 Cu1 115.54(14) . . ?
C9 N4 N3 109.75(19) . . ?
C9 N4 B1 130.9(2) . . ?
N3 N4 B1 119.40(19) . . ?
C12 N5 N6 107.6(2) . . ?
C12 N5 Cu1 137.25(19) . . ?
N6 N5 Cu1 115.11(15) . . ?
C14 N6 N5 109.0(2) . . ?
C14 N6 B1 131.4(2) . . ?
N5 N6 B1 119.65(19) . . ?
C16 N7 Cu1 179.7(3) . . ?
N6 B1 N4 109.1(2) . . ?
N6 B1 N2 109.2(2) . . ?
N4 B1 N2 109.3(2) . . ?
N6 B1 H1 110.0(13) . . ?
N4 B1 H1 111.3(12) . . ?
N2 B1 H1 108.0(13) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.8(2) . . ?
N1 C2 C1 120.1(2) . . ?
C3 C2 C1 130.1(3) . . ?
C4 C3 C2 105.8(2) . . ?
C4 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
N2 C4 C3 107.7(2) . . ?
N2 C4 C5 124.0(2) . . ?
C3 C4 C5 128.3(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 110.0(2) . . ?
N3 C7 C6 118.7(3) . . ?
C8 C7 C6 131.3(2) . . ?
C9 C8 C7 106.4(2) . . ?
C9 C8 H8 126.8 . . ?
C7 C8 H8 126.8 . . ?
N4 C9 C8 107.2(2) . . ?
N4 C9 C10 123.5(2) . . ?
C8 C9 C10 129.3(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 109.0(2) . . ?
N5 C12 C11 120.7(2) . . ?
C13 C12 C11 130.3(3) . . ?
C14 C13 C12 106.5(2) . . ?
C14 C13 H13 126.7 . . ?
C12 C13 H13 126.7 . . ?
N6 C14 C13 107.9(2) . . ?
N6 C14 C15 123.4(3) . . ?
C13 C14 C15 128.6(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 C17 179.4(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 C19 179.6(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 Cu1 N1 C2 2.0(3) . . . . ?
N3 Cu1 N1 C2 -135.6(3) . . . . ?
N5 Cu1 N1 C2 134.8(3) . . . . ?
N7 Cu1 N1 N2 -178.84(15) . . . . ?
N3 Cu1 N1 N2 43.58(16) . . . . ?
N5 Cu1 N1 N2 -46.09(16) . . . . ?
C2 N1 N2 C4 0.3(3) . . . . ?
Cu1 N1 N2 C4 -179.14(15) . . . . ?
C2 N1 N2 B1 -178.9(2) . . . . ?
Cu1 N1 N2 B1 1.7(3) . . . . ?
N7 Cu1 N3 C7 -0.6(3) . . . . ?
N5 Cu1 N3 C7 -134.5(3) . . . . ?
N1 Cu1 N3 C7 135.1(3) . . . . ?
N7 Cu1 N3 N4 -179.75(16) . . . . ?
N5 Cu1 N3 N4 46.43(17) . . . . ?
N1 Cu1 N3 N4 -44.04(17) . . . . ?
C7 N3 N4 C9 0.2(3) . . . . ?
Cu1 N3 N4 C9 179.59(17) . . . . ?
C7 N3 N4 B1 179.7(2) . . . . ?
Cu1 N3 N4 B1 -0.9(3) . . . . ?
N7 Cu1 N5 C12 -0.1(3) . . . . ?
N3 Cu1 N5 C12 135.7(3) . . . . ?
N1 Cu1 N5 C12 -132.9(3) . . . . ?
N7 Cu1 N5 N6 176.85(15) . . . . ?
N3 Cu1 N5 N6 -47.31(17) . . . . ?
N1 Cu1 N5 N6 44.07(17) . . . . ?
C12 N5 N6 C14 0.1(3) . . . . ?
Cu1 N5 N6 C14 -177.76(16) . . . . ?
C12 N5 N6 B1 -179.8(2) . . . . ?
Cu1 N5 N6 B1 2.3(3) . . . . ?
C14 N6 B1 N4 -122.1(3) . . . . ?
N5 N6 B1 N4 57.8(3) . . . . ?
C14 N6 B1 N2 118.5(3) . . . . ?
N5 N6 B1 N2 -61.6(3) . . . . ?
C9 N4 B1 N6 120.5(3) . . . . ?
N3 N4 B1 N6 -58.9(3) . . . . ?
C9 N4 B1 N2 -120.2(3) . . . . ?
N3 N4 B1 N2 60.4(3) . . . . ?
C4 N2 B1 N6 -120.2(3) . . . . ?
N1 N2 B1 N6 58.7(3) . . . . ?
C4 N2 B1 N4 120.5(3) . . . . ?
N1 N2 B1 N4 -60.5(3) . . . . ?
N2 N1 C2 C3 -0.2(3) . . . . ?
Cu1 N1 C2 C3 179.02(19) . . . . ?
N2 N1 C2 C1 179.5(2) . . . . ?
Cu1 N1 C2 C1 -1.3(4) . . . . ?
N1 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C3 C4 -179.6(3) . . . . ?
N1 N2 C4 C3 -0.3(3) . . . . ?
B1 N2 C4 C3 178.7(2) . . . . ?
N1 N2 C4 C5 179.8(2) . . . . ?
B1 N2 C4 C5 -1.2(4) . . . . ?
C2 C3 C4 N2 0.2(3) . . . . ?
C2 C3 C4 C5 -179.9(2) . . . . ?
N4 N3 C7 C8 -0.3(3) . . . . ?
Cu1 N3 C7 C8 -179.5(2) . . . . ?
N4 N3 C7 C6 178.9(2) . . . . ?
Cu1 N3 C7 C6 -0.3(4) . . . . ?
N3 C7 C8 C9 0.3(3) . . . . ?
C6 C7 C8 C9 -178.7(3) . . . . ?
N3 N4 C9 C8 0.0(3) . . . . ?
B1 N4 C9 C8 -179.4(3) . . . . ?
N3 N4 C9 C10 -179.6(3) . . . . ?
B1 N4 C9 C10 1.0(4) . . . . ?
C7 C8 C9 N4 -0.2(3) . . . . ?
C7 C8 C9 C10 179.4(3) . . . . ?
N6 N5 C12 C13 0.0(3) . . . . ?
Cu1 N5 C12 C13 177.1(2) . . . . ?
N6 N5 C12 C11 179.9(2) . . . . ?
Cu1 N5 C12 C11 -3.0(4) . . . . ?
N5 C12 C13 C14 -0.1(3) . . . . ?
C11 C12 C13 C14 -180.0(3) . . . . ?
N5 N6 C14 C13 -0.1(3) . . . . ?
B1 N6 C14 C13 179.8(3) . . . . ?
N5 N6 C14 C15 -179.4(2) . . . . ?
B1 N6 C14 C15 0.5(4) . . . . ?
C12 C13 C14 N6 0.1(3) . . . . ?
C12 C13 C14 C15 179.4(3) . . . . ?


_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_ak280fe01
_database_code_depnum_ccdc_archive 'CCDC 999705'
_audit_update_record             
;
2014-04-28 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H76 B2 Cu2 N16 O2 Si, 2(C10 H10 Fe)'
_chemical_formula_sum            'C82 H96 B2 Cu2 Fe2 N16 O2 Si'
_chemical_formula_weight         1626.24

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   10.2646(6)
_cell_length_b                   11.0643(7)
_cell_length_c                   18.1798(11)
_cell_angle_alpha                98.762(5)
_cell_angle_beta                 96.679(5)
_cell_angle_gamma                90.083(5)
_cell_volume                     2026.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    20074
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.20

_exptl_crystal_description       piece
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             850
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8255
_exptl_absorpt_correction_T_max  0.9400
_exptl_absorpt_process_details   XShape

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(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  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21541
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8836
_reflns_number_gt                6726
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_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)+(0.0479P)²+0.8028P] 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         8836
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.44043(3) 0.27975(2) 0.225687(14) 0.02853(8) Uani 1 1 d . . .
Si1 Si 0.5000 0.0000 0.0000 0.02067(16) Uani 1 2 d S . .
O1 O 0.66693(14) 0.04325(12) 0.01770(8) 0.0240(3) Uani 1 1 d . A .
N1 N 0.54649(17) -0.13341(15) 0.04860(9) 0.0235(4) Uani 1 1 d . A .
N2 N 0.47381(17) 0.09249(15) 0.09167(9) 0.0239(4) Uani 1 1 d . . .
N3 N 0.3051(2) 0.41707(16) 0.19724(10) 0.0307(4) Uani 1 1 d . . .
N4 N 0.28014(19) 0.50231(16) 0.25715(11) 0.0312(4) Uani 1 1 d . . .
N5 N 0.3384(2) 0.25475(17) 0.31531(10) 0.0330(4) Uani 1 1 d . . .
N6 N 0.2941(2) 0.36123(18) 0.35277(10) 0.0325(4) Uani 1 1 d . . .
N7 N 0.55822(19) 0.41028(16) 0.29409(10) 0.0298(4) Uani 1 1 d . . .
N8 N 0.4930(2) 0.49144(16) 0.34159(10) 0.0313(4) Uani 1 1 d . . .
B1 B 0.3415(3) 0.4867(2) 0.33697(15) 0.0333(6) Uani 1 1 d . . .
H1 H 0.309(2) 0.563(2) 0.3786(13) 0.029(6) Uiso 1 1 d . . .
C1 C 0.4928(2) -0.22642(18) 0.07461(12) 0.0273(4) Uani 1 1 d . . .
C2 C 0.5912(2) -0.2825(2) 0.11976(12) 0.0311(5) Uani 1 1 d . A .
C3 C 0.7089(2) -0.22065(19) 0.12137(12) 0.0295(5) Uani 1 1 d . . .
C4 C 0.6805(2) -0.12550(18) 0.07651(11) 0.0250(4) Uani 1 1 d . A .
C5 C 0.3517(2) -0.2642(2) 0.05890(16) 0.0398(6) Uani 0.60(3) 1 d P A 1
H5A H 0.3071 -0.2353 0.1029 0.060 Uiso 0.60(3) 1 d PR A 1
H5B H 0.3444 -0.3536 0.0475 0.060 Uiso 0.60(3) 1 d PR A 1
H5C H 0.3110 -0.2285 0.0159 0.060 Uiso 0.60(3) 1 d PR A 1
C5A C 0.3517(2) -0.2642(2) 0.05890(16) 0.0398(6) Uani 0.40(3) 1 d P A 2
H5D H 0.2973 -0.1938 0.0731 0.060 Uiso 0.40(3) 1 d PR A 2
H5E H 0.3347 -0.3291 0.0879 0.060 Uiso 0.40(3) 1 d PR A 2
H5F H 0.3304 -0.2946 0.0053 0.060 Uiso 0.40(3) 1 d PR A 2
C6 C 0.5682(3) -0.3914(2) 0.15732(14) 0.0377(5) Uani 1 1 d . . .
H6A H 0.4757 -0.3930 0.1677 0.045 Uiso 1 1 calc R A .
H6B H 0.6247 -0.3832 0.2059 0.045 Uiso 1 1 calc R . .
C7 C 0.5976(3) -0.5115(2) 0.10940(16) 0.0453(6) Uani 1 1 d . A .
H7A H 0.5424 -0.5198 0.0611 0.068 Uiso 1 1 calc R . .
H7B H 0.5789 -0.5800 0.1353 0.068 Uiso 1 1 calc R . .
H7C H 0.6902 -0.5121 0.1011 0.068 Uiso 1 1 calc R . .
C8 C 0.8378(3) -0.2511(2) 0.16069(14) 0.0387(5) Uani 1 1 d . A .
H8A H 0.8230 -0.3007 0.1994 0.058 Uiso 1 1 calc R . .
H8B H 0.8851 -0.1754 0.1841 0.058 Uiso 1 1 calc R . .
H8C H 0.8898 -0.2972 0.1244 0.058 Uiso 1 1 calc R . .
C9 C 0.7419(2) -0.02435(18) 0.05907(11) 0.0248(4) Uani 1 1 d . . .
C10 C 0.8745(2) 0.0252(2) 0.08593(12) 0.0278(4) Uani 1 1 d . A .
C11 C 0.8868(2) 0.1506(2) 0.11223(13) 0.0321(5) Uani 1 1 d . . .
H11 H 0.8116 0.2003 0.1100 0.039 Uiso 1 1 calc R A .
C12 C 1.0080(3) 0.2026(2) 0.14158(15) 0.0410(6) Uani 1 1 d . A .
H12 H 1.0154 0.2874 0.1608 0.049 Uiso 1 1 calc R . .
C13 C 1.1183(3) 0.1311(3) 0.14298(15) 0.0445(6) Uani 1 1 d . . .
H13 H 1.2014 0.1668 0.1634 0.053 Uiso 1 1 calc R A .
C14 C 1.1078(2) 0.0083(3) 0.11488(15) 0.0432(6) Uani 1 1 d . A .
H14 H 1.1844 -0.0399 0.1151 0.052 Uiso 1 1 calc R . .
C15 C 0.9862(2) -0.0462(2) 0.08614(13) 0.0353(5) Uani 1 1 d . . .
H15 H 0.9796 -0.1310 0.0669 0.042 Uiso 1 1 calc R A .
C16 C 0.4683(2) 0.16070(19) 0.14613(12) 0.0254(4) Uani 1 1 d . . .
C17 C 0.2393(3) 0.3756(2) 0.06071(13) 0.0400(6) Uani 1 1 d . . .
H17A H 0.3088 0.3152 0.0631 0.060 Uiso 1 1 calc R . .
H17B H 0.2575 0.4308 0.0257 0.060 Uiso 1 1 calc R . .
H17C H 0.1547 0.3335 0.0434 0.060 Uiso 1 1 calc R . .
C18 C 0.2344(2) 0.4480(2) 0.13694(13) 0.0317(5) Uani 1 1 d . . .
C19 C 0.1625(3) 0.5528(2) 0.15750(15) 0.0386(5) Uani 1 1 d . . .
H19 H 0.1039 0.5933 0.1254 0.046 Uiso 1 1 calc R . .
C20 C 0.1937(3) 0.5851(2) 0.23323(15) 0.0380(5) Uani 1 1 d . . .
C21 C 0.1471(3) 0.6905(3) 0.28552(18) 0.0576(8) Uani 1 1 d . . .
H21A H 0.0857 0.6601 0.3163 0.086 Uiso 1 1 calc R . .
H21B H 0.1027 0.7491 0.2563 0.086 Uiso 1 1 calc R . .
H21C H 0.2224 0.7309 0.3181 0.086 Uiso 1 1 calc R . .
C22 C 0.2998(3) 0.0329(2) 0.30483(16) 0.0478(7) Uani 1 1 d . . .
H22A H 0.3630 0.0312 0.2682 0.072 Uiso 1 1 calc R . .
H22B H 0.2181 -0.0086 0.2805 0.072 Uiso 1 1 calc R . .
H22C H 0.3363 -0.0090 0.3461 0.072 Uiso 1 1 calc R . .
C23 C 0.2723(3) 0.1631(2) 0.33485(13) 0.0372(5) Uani 1 1 d . . .
C24 C 0.1837(3) 0.2102(3) 0.38404(14) 0.0430(6) Uani 1 1 d . . .
H24 H 0.1245 0.1648 0.4062 0.052 Uiso 1 1 calc R . .
C25 C 0.1992(3) 0.3355(2) 0.39402(13) 0.0389(6) Uani 1 1 d . . .
C26 C 0.1273(3) 0.4328(3) 0.43919(17) 0.0539(7) Uani 1 1 d . . .
H26A H 0.1907 0.4873 0.4732 0.081 Uiso 1 1 calc R . .
H26B H 0.0692 0.3946 0.4685 0.081 Uiso 1 1 calc R . .
H26C H 0.0751 0.4802 0.4054 0.081 Uiso 1 1 calc R . .
C27 C 0.7846(3) 0.3696(2) 0.26695(15) 0.0414(6) Uani 1 1 d . . .
H27A H 0.7437 0.2947 0.2376 0.062 Uiso 1 1 calc R . .
H27B H 0.8570 0.3482 0.3025 0.062 Uiso 1 1 calc R . .
H27C H 0.8186 0.4198 0.2332 0.062 Uiso 1 1 calc R . .
C28 C 0.6850(2) 0.4398(2) 0.30892(13) 0.0319(5) Uani 1 1 d . . .
C29 C 0.7040(3) 0.5407(2) 0.36575(14) 0.0396(6) Uani 1 1 d . . .
H29 H 0.7851 0.5802 0.3866 0.048 Uiso 1 1 calc R . .
C30 C 0.5817(3) 0.5710(2) 0.38543(14) 0.0387(6) Uani 1 1 d . . .
C31 C 0.5425(3) 0.6710(3) 0.44401(18) 0.0586(8) Uani 1 1 d . . .
H31A H 0.4792 0.7239 0.4204 0.088 Uiso 1 1 calc R . .
H31B H 0.6203 0.7195 0.4677 0.088 Uiso 1 1 calc R . .
H31C H 0.5023 0.6347 0.4821 0.088 Uiso 1 1 calc R . .
Fe1 Fe 0.77107(4) 0.04837(3) 0.38936(2) 0.04212(11) Uani 1 1 d . . .
C32 C 0.6266(4) 0.0944(3) 0.45611(19) 0.0645(9) Uani 1 1 d . . .
H32 H 0.5378 0.0546 0.4506 0.077 Uiso 1 1 calc R . .
C33 C 0.6607(4) 0.1954(3) 0.42323(17) 0.0568(8) Uani 1 1 d . . .
H33 H 0.6000 0.2393 0.3896 0.068 Uiso 1 1 calc R . .
C34 C 0.7945(4) 0.2235(3) 0.44503(17) 0.0597(8) Uani 1 1 d . . .
H34 H 0.8452 0.2908 0.4296 0.072 Uiso 1 1 calc R . .
C35 C 0.8453(4) 0.1398(3) 0.49137(17) 0.0669(10) Uani 1 1 d . . .
H35 H 0.9380 0.1377 0.5151 0.080 Uiso 1 1 calc R . .
C36 C 0.7418(4) 0.0591(3) 0.49870(17) 0.0714(11) Uani 1 1 d . . .
H36 H 0.7483 -0.0097 0.5287 0.086 Uiso 1 1 calc R . .
C37 C 0.9171(3) -0.0505(3) 0.34209(16) 0.0496(7) Uani 1 1 d . . .
H37 H 1.0102 -0.0539 0.3650 0.060 Uiso 1 1 calc R . .
C38 C 0.8127(4) -0.1281(3) 0.35147(19) 0.0596(8) Uani 1 1 d . . .
H38 H 0.8192 -0.1968 0.3816 0.072 Uiso 1 1 calc R . .
C39 C 0.6972(4) -0.0921(3) 0.3098(2) 0.0645(9) Uani 1 1 d . . .
H39 H 0.6080 -0.1308 0.3054 0.077 Uiso 1 1 calc R . .
C40 C 0.7313(3) 0.0091(3) 0.27557(16) 0.0547(8) Uani 1 1 d . . .
H40 H 0.6703 0.0544 0.2430 0.066 Uiso 1 1 calc R . .
C41 C 0.8667(3) 0.0339(3) 0.29592(15) 0.0469(6) Uani 1 1 d . . .
H41 H 0.9180 0.1009 0.2806 0.056 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
Cu1 C16 1.851(2) . ?
Cu1 N7 2.0475(19) . ?
Cu1 N5 2.0882(19) . ?
Cu1 N3 2.1412(19) . ?
Si1 O1 1.7582(14) . ?
Si1 O1 1.7582(14) 2_655 ?
Si1 N2 1.8660(17) 2_655 ?
Si1 N2 1.8660(17) . ?
Si1 N1 1.8677(17) 2_655 ?
Si1 N1 1.8677(17) . ?
O1 C9 1.325(2) . ?
N1 C1 1.339(3) . ?
N1 C4 1.408(3) . ?
N2 C16 1.157(3) . ?
N3 C18 1.332(3) . ?
N3 N4 1.376(2) . ?
N4 C20 1.360(3) . ?
N4 B1 1.548(3) . ?
N5 C23 1.334(3) . ?
N5 N6 1.374(3) . ?
N6 C25 1.351(3) . ?
N6 B1 1.548(3) . ?
N7 C28 1.328(3) . ?
N7 N8 1.378(2) . ?
N8 C30 1.362(3) . ?
N8 B1 1.548(3) . ?
B1 H1 1.12(2) . ?
C1 C2 1.429(3) . ?
C1 C5 1.489(3) . ?
C2 C3 1.383(3) . ?
C2 C6 1.503(3) . ?
C3 C4 1.437(3) . ?
C3 C8 1.493(3) . ?
C4 C9 1.379(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C5 H5F 0.9800 . ?
C6 C7 1.525(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.468(3) . ?
C10 C15 1.393(3) . ?
C10 C11 1.397(3) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.497(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.402(3) . ?
C19 C20 1.369(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.504(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.500(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.395(4) . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.501(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.495(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.397(3) . ?
C29 C30 1.374(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.504(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Fe1 C36 2.030(3) . ?
Fe1 C38 2.033(3) . ?
Fe1 C39 2.034(3) . ?
Fe1 C35 2.035(3) . ?
Fe1 C32 2.040(3) . ?
Fe1 C40 2.040(3) . ?
Fe1 C33 2.042(3) . ?
Fe1 C41 2.044(3) . ?
Fe1 C34 2.045(3) . ?
Fe1 C37 2.050(3) . ?
C32 C33 1.406(5) . ?
C32 C36 1.425(5) . ?
C32 H32 1.0000 . ?
C33 C34 1.406(5) . ?
C33 H33 1.0000 . ?
C34 C35 1.405(5) . ?
C34 H34 1.0000 . ?
C35 C36 1.418(6) . ?
C35 H35 1.0000 . ?
C36 H36 1.0000 . ?
C37 C41 1.409(4) . ?
C37 C38 1.414(5) . ?
C37 H37 1.0000 . ?
C38 C39 1.423(5) . ?
C38 H38 1.0000 . ?
C39 C40 1.423(5) . ?
C39 H39 1.0000 . ?
C40 C41 1.411(4) . ?
C40 H40 1.0000 . ?
C41 H41 1.0000 . ?

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
C16 Cu1 N7 133.82(9) . . ?
C16 Cu1 N5 125.74(8) . . ?
N7 Cu1 N5 90.27(8) . . ?
C16 Cu1 N3 114.44(8) . . ?
N7 Cu1 N3 90.38(7) . . ?
N5 Cu1 N3 90.06(7) . . ?
O1 Si1 O1 180.00(9) . 2_655 ?
O1 Si1 N2 91.21(7) . 2_655 ?
O1 Si1 N2 88.79(7) 2_655 2_655 ?
O1 Si1 N2 88.79(7) . . ?
O1 Si1 N2 91.21(7) 2_655 . ?
N2 Si1 N2 180.00(11) 2_655 . ?
O1 Si1 N1 93.72(7) . 2_655 ?
O1 Si1 N1 86.28(7) 2_655 2_655 ?
N2 Si1 N1 89.93(7) 2_655 2_655 ?
N2 Si1 N1 90.07(7) . 2_655 ?
O1 Si1 N1 86.28(7) . . ?
O1 Si1 N1 93.72(7) 2_655 . ?
N2 Si1 N1 90.07(7) 2_655 . ?
N2 Si1 N1 89.93(7) . . ?
N1 Si1 N1 180.00(15) 2_655 . ?
C9 O1 Si1 115.61(13) . . ?
C1 N1 C4 107.79(17) . . ?
C1 N1 Si1 141.17(15) . . ?
C4 N1 Si1 110.28(13) . . ?
C16 N2 Si1 171.27(17) . . ?
C18 N3 N4 106.64(18) . . ?
C18 N3 Cu1 139.11(15) . . ?
N4 N3 Cu1 114.25(14) . . ?
C20 N4 N3 109.63(19) . . ?
C20 N4 B1 131.03(19) . . ?
N3 N4 B1 119.18(18) . . ?
C23 N5 N6 106.77(19) . . ?
C23 N5 Cu1 136.10(16) . . ?
N6 N5 Cu1 114.00(14) . . ?
C25 N6 N5 109.89(19) . . ?
C25 N6 B1 129.4(2) . . ?
N5 N6 B1 120.26(18) . . ?
C28 N7 N8 107.03(18) . . ?
C28 N7 Cu1 138.30(15) . . ?
N8 N7 Cu1 114.63(14) . . ?
C30 N8 N7 109.1(2) . . ?
C30 N8 B1 130.0(2) . . ?
N7 N8 B1 120.75(18) . . ?
N4 B1 N8 109.9(2) . . ?
N4 B1 N6 107.67(19) . . ?
N8 B1 N6 110.37(19) . . ?
N4 B1 H1 109.5(12) . . ?
N8 B1 H1 108.7(13) . . ?
N6 B1 H1 110.8(12) . . ?
N1 C1 C2 109.60(19) . . ?
N1 C1 C5 124.8(2) . . ?
C2 C1 C5 125.6(2) . . ?
C3 C2 C1 108.21(19) . . ?
C3 C2 C6 126.9(2) . . ?
C1 C2 C6 124.9(2) . . ?
C2 C3 C4 105.7(2) . . ?
C2 C3 C8 125.9(2) . . ?
C4 C3 C8 128.4(2) . . ?
C9 C4 N1 112.16(18) . . ?
C9 C4 C3 138.8(2) . . ?
N1 C4 C3 108.65(18) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C5 H5D 109.5 . . ?
H5A C5 H5D 45.6 . . ?
H5B C5 H5D 139.5 . . ?
H5C C5 H5D 66.8 . . ?
C1 C5 H5E 109.5 . . ?
H5A C5 H5E 66.8 . . ?
H5B C5 H5E 45.6 . . ?
H5C C5 H5E 139.5 . . ?
H5D C5 H5E 109.5 . . ?
C1 C5 H5F 109.5 . . ?
H5A C5 H5F 139.5 . . ?
H5B C5 H5F 66.8 . . ?
H5C C5 H5F 45.6 . . ?
H5D C5 H5F 109.5 . . ?
H5E C5 H5F 109.5 . . ?
C2 C6 C7 112.2(2) . . ?
C2 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C2 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C4 115.37(18) . . ?
O1 C9 C10 115.44(18) . . ?
C4 C9 C10 128.90(19) . . ?
C15 C10 C11 119.5(2) . . ?
C15 C10 C9 123.3(2) . . ?
C11 C10 C9 117.2(2) . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.7(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 119.3(2) . . ?
C10 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
N2 C16 Cu1 171.94(19) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 109.9(2) . . ?
N3 C18 C17 121.3(2) . . ?
C19 C18 C17 128.8(2) . . ?
C20 C19 C18 106.1(2) . . ?
C20 C19 H19 126.9 . . ?
C18 C19 H19 126.9 . . ?
N4 C20 C19 107.7(2) . . ?
N4 C20 C21 122.5(2) . . ?
C19 C20 C21 129.8(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C24 109.6(2) . . ?
N5 C23 C22 120.4(2) . . ?
C24 C23 C22 130.0(2) . . ?
C25 C24 C23 106.3(2) . . ?
C25 C24 H24 126.8 . . ?
C23 C24 H24 126.8 . . ?
N6 C25 C24 107.4(2) . . ?
N6 C25 C26 122.8(2) . . ?
C24 C25 C26 129.8(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 C29 110.0(2) . . ?
N7 C28 C27 121.1(2) . . ?
C29 C28 C27 128.9(2) . . ?
C30 C29 C28 106.1(2) . . ?
C30 C29 H29 127.0 . . ?
C28 C29 H29 127.0 . . ?
N8 C30 C29 107.8(2) . . ?
N8 C30 C31 122.6(2) . . ?
C29 C30 C31 129.6(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C36 Fe1 C38 107.61(14) . . ?
C36 Fe1 C39 122.35(16) . . ?
C38 Fe1 C39 40.95(15) . . ?
C36 Fe1 C35 40.83(16) . . ?
C38 Fe1 C35 123.77(15) . . ?
C39 Fe1 C35 159.43(16) . . ?
C36 Fe1 C32 40.99(15) . . ?
C38 Fe1 C32 122.60(14) . . ?
C39 Fe1 C32 106.35(15) . . ?
C35 Fe1 C32 68.53(16) . . ?
C36 Fe1 C40 158.32(17) . . ?
C38 Fe1 C40 68.70(13) . . ?
C39 Fe1 C40 40.89(14) . . ?
C35 Fe1 C40 158.85(15) . . ?
C32 Fe1 C40 121.67(15) . . ?
C36 Fe1 C33 68.24(13) . . ?
C38 Fe1 C33 158.28(15) . . ?
C39 Fe1 C33 121.84(15) . . ?
C35 Fe1 C33 67.96(14) . . ?
C32 Fe1 C33 40.29(13) . . ?
C40 Fe1 C33 106.85(13) . . ?
C36 Fe1 C41 159.87(16) . . ?
C38 Fe1 C41 68.17(12) . . ?
C39 Fe1 C41 68.26(13) . . ?
C35 Fe1 C41 123.89(15) . . ?
C32 Fe1 C41 158.05(14) . . ?
C40 Fe1 C41 40.41(13) . . ?
C33 Fe1 C41 123.07(12) . . ?
C36 Fe1 C34 68.16(15) . . ?
C38 Fe1 C34 159.97(16) . . ?
C39 Fe1 C34 158.07(15) . . ?
C35 Fe1 C34 40.30(14) . . ?
C32 Fe1 C34 67.95(15) . . ?
C40 Fe1 C34 122.61(13) . . ?
C33 Fe1 C34 40.24(14) . . ?
C41 Fe1 C34 108.65(13) . . ?
C36 Fe1 C37 123.85(14) . . ?
C38 Fe1 C37 40.52(13) . . ?
C39 Fe1 C37 68.32(14) . . ?
C35 Fe1 C37 109.11(14) . . ?
C32 Fe1 C37 159.52(13) . . ?
C40 Fe1 C37 68.10(12) . . ?
C33 Fe1 C37 159.38(13) . . ?
C41 Fe1 C37 40.26(11) . . ?
C34 Fe1 C37 124.31(14) . . ?
C33 C32 C36 107.6(3) . . ?
C33 C32 Fe1 69.92(18) . . ?
C36 C32 Fe1 69.13(19) . . ?
C33 C32 H32 126.2 . . ?
C36 C32 H32 126.2 . . ?
Fe1 C32 H32 126.2 . . ?
C34 C33 C32 108.6(3) . . ?
C34 C33 Fe1 69.99(18) . . ?
C32 C33 Fe1 69.79(18) . . ?
C34 C33 H33 125.7 . . ?
C32 C33 H33 125.7 . . ?
Fe1 C33 H33 125.7 . . ?
C35 C34 C33 108.3(3) . . ?
C35 C34 Fe1 69.47(19) . . ?
C33 C34 Fe1 69.77(18) . . ?
C35 C34 H34 125.8 . . ?
C33 C34 H34 125.8 . . ?
Fe1 C34 H34 125.8 . . ?
C34 C35 C36 108.0(3) . . ?
C34 C35 Fe1 70.23(18) . . ?
C36 C35 Fe1 69.4(2) . . ?
C34 C35 H35 126.0 . . ?
C36 C35 H35 126.0 . . ?
Fe1 C35 H35 126.0 . . ?
C35 C36 C32 107.6(3) . . ?
C35 C36 Fe1 69.76(18) . . ?
C32 C36 Fe1 69.88(17) . . ?
C35 C36 H36 126.2 . . ?
C32 C36 H36 126.2 . . ?
Fe1 C36 H36 126.2 . . ?
C41 C37 C38 108.1(3) . . ?
C41 C37 Fe1 69.68(16) . . ?
C38 C37 Fe1 69.10(17) . . ?
C41 C37 H37 125.9 . . ?
C38 C37 H37 125.9 . . ?
Fe1 C37 H37 125.9 . . ?
C37 C38 C39 107.9(3) . . ?
C37 C38 Fe1 70.37(17) . . ?
C39 C38 Fe1 69.56(18) . . ?
C37 C38 H38 126.1 . . ?
C39 C38 H38 126.1 . . ?
Fe1 C38 H38 126.1 . . ?
C38 C39 C40 107.7(3) . . ?
C38 C39 Fe1 69.49(18) . . ?
C40 C39 Fe1 69.80(18) . . ?
C38 C39 H39 126.1 . . ?
C40 C39 H39 126.1 . . ?
Fe1 C39 H39 126.1 . . ?
C41 C40 C39 107.7(3) . . ?
C41 C40 Fe1 69.95(16) . . ?
C39 C40 Fe1 69.31(18) . . ?
C41 C40 H40 126.2 . . ?
C39 C40 H40 126.2 . . ?
Fe1 C40 H40 126.2 . . ?
C37 C41 C40 108.6(3) . . ?
C37 C41 Fe1 70.07(16) . . ?
C40 C41 Fe1 69.64(16) . . ?
C37 C41 H41 125.7 . . ?
C40 C41 H41 125.7 . . ?
Fe1 C41 H41 125.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Si1 O1 C9 -95.26(14) 2_655 . . . ?
N2 Si1 O1 C9 84.74(14) . . . . ?
N1 Si1 O1 C9 174.73(13) 2_655 . . . ?
N1 Si1 O1 C9 -5.27(13) . . . . ?
O1 Si1 N1 C1 171.8(2) . . . . ?
O1 Si1 N1 C1 -8.2(2) 2_655 . . . ?
N2 Si1 N1 C1 -97.0(2) 2_655 . . . ?
N2 Si1 N1 C1 83.0(2) . . . . ?
O1 Si1 N1 C4 3.68(13) . . . . ?
O1 Si1 N1 C4 -176.32(13) 2_655 . . . ?
N2 Si1 N1 C4 94.89(14) 2_655 . . . ?
N2 Si1 N1 C4 -85.11(14) . . . . ?
C16 Cu1 N3 C18 -3.2(3) . . . . ?
N7 Cu1 N3 C18 136.6(2) . . . . ?
N5 Cu1 N3 C18 -133.2(3) . . . . ?
C16 Cu1 N3 N4 177.24(14) . . . . ?
N7 Cu1 N3 N4 -42.98(16) . . . . ?
N5 Cu1 N3 N4 47.29(15) . . . . ?
C18 N3 N4 C20 0.2(3) . . . . ?
Cu1 N3 N4 C20 179.88(16) . . . . ?
C18 N3 N4 B1 176.1(2) . . . . ?
Cu1 N3 N4 B1 -4.2(3) . . . . ?
C16 Cu1 N5 C23 -2.9(3) . . . . ?
N7 Cu1 N5 C23 -151.8(3) . . . . ?
N3 Cu1 N5 C23 117.8(3) . . . . ?
C16 Cu1 N5 N6 -159.57(15) . . . . ?
N7 Cu1 N5 N6 51.52(16) . . . . ?
N3 Cu1 N5 N6 -38.86(16) . . . . ?
C23 N5 N6 C25 -1.2(3) . . . . ?
Cu1 N5 N6 C25 162.13(16) . . . . ?
C23 N5 N6 B1 -174.2(2) . . . . ?
Cu1 N5 N6 B1 -10.9(3) . . . . ?
C16 Cu1 N7 C28 -10.3(3) . . . . ?
N5 Cu1 N7 C28 134.2(2) . . . . ?
N3 Cu1 N7 C28 -135.7(2) . . . . ?
C16 Cu1 N7 N8 172.44(14) . . . . ?
N5 Cu1 N7 N8 -43.06(15) . . . . ?
N3 Cu1 N7 N8 47.01(15) . . . . ?
C28 N7 N8 C30 0.2(3) . . . . ?
Cu1 N7 N8 C30 178.27(16) . . . . ?
C28 N7 N8 B1 177.3(2) . . . . ?
Cu1 N7 N8 B1 -4.6(3) . . . . ?
C20 N4 B1 N8 -123.3(3) . . . . ?
N3 N4 B1 N8 61.8(3) . . . . ?
C20 N4 B1 N6 116.4(3) . . . . ?
N3 N4 B1 N6 -58.5(3) . . . . ?
C30 N8 B1 N4 118.7(3) . . . . ?
N7 N8 B1 N4 -57.8(3) . . . . ?
C30 N8 B1 N6 -122.7(2) . . . . ?
N7 N8 B1 N6 60.8(3) . . . . ?
C25 N6 B1 N4 -101.7(3) . . . . ?
N5 N6 B1 N4 69.8(3) . . . . ?
C25 N6 B1 N8 138.3(2) . . . . ?
N5 N6 B1 N8 -50.2(3) . . . . ?
C4 N1 C1 C2 -0.5(2) . . . . ?
Si1 N1 C1 C2 -168.87(17) . . . . ?
C4 N1 C1 C5 179.1(2) . . . . ?
Si1 N1 C1 C5 10.7(4) . . . . ?
N1 C1 C2 C3 0.2(2) . . . . ?
C5 C1 C2 C3 -179.4(2) . . . . ?
N1 C1 C2 C6 -178.8(2) . . . . ?
C5 C1 C2 C6 1.6(4) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C6 C2 C3 C4 179.2(2) . . . . ?
C1 C2 C3 C8 -178.5(2) . . . . ?
C6 C2 C3 C8 0.6(4) . . . . ?
C1 N1 C4 C9 -173.79(17) . . . . ?
Si1 N1 C4 C9 -1.6(2) . . . . ?
C1 N1 C4 C3 0.6(2) . . . . ?
Si1 N1 C4 C3 172.86(13) . . . . ?
C2 C3 C4 C9 171.7(2) . . . . ?
C8 C3 C4 C9 -9.8(4) . . . . ?
C2 C3 C4 N1 -0.5(2) . . . . ?
C8 C3 C4 N1 178.1(2) . . . . ?
C3 C2 C6 C7 -85.3(3) . . . . ?
C1 C2 C6 C7 93.5(3) . . . . ?
Si1 O1 C9 C4 5.7(2) . . . . ?
Si1 O1 C9 C10 -168.64(14) . . . . ?
N1 C4 C9 O1 -2.4(2) . . . . ?
C3 C4 C9 O1 -174.4(2) . . . . ?
N1 C4 C9 C10 170.97(19) . . . . ?
C3 C4 C9 C10 -1.0(4) . . . . ?
O1 C9 C10 C15 -137.8(2) . . . . ?
C4 C9 C10 C15 48.7(3) . . . . ?
O1 C9 C10 C11 42.1(3) . . . . ?
C4 C9 C10 C11 -131.3(2) . . . . ?
C15 C10 C11 C12 -3.1(3) . . . . ?
C9 C10 C11 C12 177.0(2) . . . . ?
C10 C11 C12 C13 1.9(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C15 -1.3(4) . . . . ?
C11 C10 C15 C14 2.0(3) . . . . ?
C9 C10 C15 C14 -178.1(2) . . . . ?
C13 C14 C15 C10 0.1(4) . . . . ?
N4 N3 C18 C19 -0.5(3) . . . . ?
Cu1 N3 C18 C19 179.96(19) . . . . ?
N4 N3 C18 C17 179.0(2) . . . . ?
Cu1 N3 C18 C17 -0.6(4) . . . . ?
N3 C18 C19 C20 0.6(3) . . . . ?
C17 C18 C19 C20 -178.8(2) . . . . ?
N3 N4 C20 C19 0.2(3) . . . . ?
B1 N4 C20 C19 -175.1(2) . . . . ?
N3 N4 C20 C21 -179.8(3) . . . . ?
B1 N4 C20 C21 5.0(4) . . . . ?
C18 C19 C20 N4 -0.4(3) . . . . ?
C18 C19 C20 C21 179.5(3) . . . . ?
N6 N5 C23 C24 0.9(3) . . . . ?
Cu1 N5 C23 C24 -156.9(2) . . . . ?
N6 N5 C23 C22 -178.6(2) . . . . ?
Cu1 N5 C23 C22 23.6(4) . . . . ?
N5 C23 C24 C25 -0.3(3) . . . . ?
C22 C23 C24 C25 179.1(3) . . . . ?
N5 N6 C25 C24 1.0(3) . . . . ?
B1 N6 C25 C24 173.2(2) . . . . ?
N5 N6 C25 C26 -177.6(2) . . . . ?
B1 N6 C25 C26 -5.4(4) . . . . ?
C23 C24 C25 N6 -0.5(3) . . . . ?
C23 C24 C25 C26 178.1(3) . . . . ?
N8 N7 C28 C29 -0.4(3) . . . . ?
Cu1 N7 C28 C29 -177.76(18) . . . . ?
N8 N7 C28 C27 -179.9(2) . . . . ?
Cu1 N7 C28 C27 2.7(4) . . . . ?
N7 C28 C29 C30 0.4(3) . . . . ?
C27 C28 C29 C30 179.9(2) . . . . ?
N7 N8 C30 C29 0.1(3) . . . . ?
B1 N8 C30 C29 -176.7(2) . . . . ?
N7 N8 C30 C31 -179.5(2) . . . . ?
B1 N8 C30 C31 3.7(4) . . . . ?
C28 C29 C30 N8 -0.3(3) . . . . ?
C28 C29 C30 C31 179.2(3) . . . . ?
C36 Fe1 C32 C33 118.9(3) . . . . ?
C38 Fe1 C32 C33 -162.0(2) . . . . ?
C39 Fe1 C32 C33 -120.3(2) . . . . ?
C35 Fe1 C32 C33 80.8(2) . . . . ?
C40 Fe1 C32 C33 -78.4(3) . . . . ?
C41 Fe1 C32 C33 -48.0(5) . . . . ?
C34 Fe1 C32 C33 37.3(2) . . . . ?
C37 Fe1 C32 C33 168.1(4) . . . . ?
C38 Fe1 C32 C36 79.1(3) . . . . ?
C39 Fe1 C32 C36 120.8(2) . . . . ?
C35 Fe1 C32 C36 -38.1(2) . . . . ?
C40 Fe1 C32 C36 162.7(2) . . . . ?
C33 Fe1 C32 C36 -118.9(3) . . . . ?
C41 Fe1 C32 C36 -166.9(3) . . . . ?
C34 Fe1 C32 C36 -81.6(2) . . . . ?
C37 Fe1 C32 C36 49.2(5) . . . . ?
C36 C32 C33 C34 -0.4(3) . . . . ?
Fe1 C32 C33 C34 -59.5(2) . . . . ?
C36 C32 C33 Fe1 59.1(2) . . . . ?
C36 Fe1 C33 C34 81.5(2) . . . . ?
C38 Fe1 C33 C34 164.5(3) . . . . ?
C39 Fe1 C33 C34 -163.0(2) . . . . ?
C35 Fe1 C33 C34 37.3(2) . . . . ?
C32 Fe1 C33 C34 119.7(3) . . . . ?
C40 Fe1 C33 C34 -120.9(2) . . . . ?
C41 Fe1 C33 C34 -79.7(2) . . . . ?
C37 Fe1 C33 C34 -48.5(4) . . . . ?
C36 Fe1 C33 C32 -38.2(2) . . . . ?
C38 Fe1 C33 C32 44.8(4) . . . . ?
C39 Fe1 C33 C32 77.3(3) . . . . ?
C35 Fe1 C33 C32 -82.4(2) . . . . ?
C40 Fe1 C33 C32 119.4(2) . . . . ?
C41 Fe1 C33 C32 160.6(2) . . . . ?
C34 Fe1 C33 C32 -119.7(3) . . . . ?
C37 Fe1 C33 C32 -168.2(3) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
Fe1 C33 C34 C35 -59.0(2) . . . . ?
C32 C33 C34 Fe1 59.3(2) . . . . ?
C36 Fe1 C34 C35 38.0(2) . . . . ?
C38 Fe1 C34 C35 -43.5(5) . . . . ?
C39 Fe1 C34 C35 161.2(4) . . . . ?
C32 Fe1 C34 C35 82.4(2) . . . . ?
C40 Fe1 C34 C35 -163.2(2) . . . . ?
C33 Fe1 C34 C35 119.7(3) . . . . ?
C41 Fe1 C34 C35 -120.8(2) . . . . ?
C37 Fe1 C34 C35 -78.9(3) . . . . ?
C36 Fe1 C34 C33 -81.7(2) . . . . ?
C38 Fe1 C34 C33 -163.2(3) . . . . ?
C39 Fe1 C34 C33 41.5(5) . . . . ?
C35 Fe1 C34 C33 -119.7(3) . . . . ?
C32 Fe1 C34 C33 -37.32(19) . . . . ?
C40 Fe1 C34 C33 77.1(2) . . . . ?
C41 Fe1 C34 C33 119.52(19) . . . . ?
C37 Fe1 C34 C33 161.38(17) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
Fe1 C34 C35 C36 -59.4(2) . . . . ?
C33 C34 C35 Fe1 59.2(2) . . . . ?
C36 Fe1 C35 C34 -119.0(3) . . . . ?
C38 Fe1 C35 C34 163.5(2) . . . . ?
C39 Fe1 C35 C34 -160.0(4) . . . . ?
C32 Fe1 C35 C34 -80.8(2) . . . . ?
C40 Fe1 C35 C34 42.4(5) . . . . ?
C33 Fe1 C35 C34 -37.3(2) . . . . ?
C41 Fe1 C35 C34 78.7(2) . . . . ?
C37 Fe1 C35 C34 120.9(2) . . . . ?
C38 Fe1 C35 C36 -77.5(3) . . . . ?
C39 Fe1 C35 C36 -41.0(5) . . . . ?
C32 Fe1 C35 C36 38.2(2) . . . . ?
C40 Fe1 C35 C36 161.4(3) . . . . ?
C33 Fe1 C35 C36 81.8(2) . . . . ?
C41 Fe1 C35 C36 -162.3(2) . . . . ?
C34 Fe1 C35 C36 119.0(3) . . . . ?
C37 Fe1 C35 C36 -120.1(2) . . . . ?
C34 C35 C36 C32 0.0(4) . . . . ?
Fe1 C35 C36 C32 -59.9(2) . . . . ?
C34 C35 C36 Fe1 59.9(2) . . . . ?
C33 C32 C36 C35 0.2(4) . . . . ?
Fe1 C32 C36 C35 59.8(2) . . . . ?
C33 C32 C36 Fe1 -59.6(2) . . . . ?
C38 Fe1 C36 C35 121.6(2) . . . . ?
C39 Fe1 C36 C35 164.2(2) . . . . ?
C32 Fe1 C36 C35 -118.6(3) . . . . ?
C40 Fe1 C36 C35 -161.9(3) . . . . ?
C33 Fe1 C36 C35 -81.0(2) . . . . ?
C41 Fe1 C36 C35 47.2(5) . . . . ?
C34 Fe1 C36 C35 -37.5(2) . . . . ?
C37 Fe1 C36 C35 80.0(2) . . . . ?
C38 Fe1 C36 C32 -119.8(2) . . . . ?
C39 Fe1 C36 C32 -77.2(3) . . . . ?
C35 Fe1 C36 C32 118.6(3) . . . . ?
C40 Fe1 C36 C32 -43.3(5) . . . . ?
C33 Fe1 C36 C32 37.6(2) . . . . ?
C41 Fe1 C36 C32 165.8(3) . . . . ?
C34 Fe1 C36 C32 81.1(2) . . . . ?
C37 Fe1 C36 C32 -161.4(2) . . . . ?
C36 Fe1 C37 C41 -163.2(2) . . . . ?
C38 Fe1 C37 C41 119.7(3) . . . . ?
C39 Fe1 C37 C41 81.5(2) . . . . ?
C35 Fe1 C37 C41 -120.3(2) . . . . ?
C32 Fe1 C37 C41 160.1(4) . . . . ?
C40 Fe1 C37 C41 37.33(19) . . . . ?
C33 Fe1 C37 C41 -42.2(4) . . . . ?
C34 Fe1 C37 C41 -78.1(2) . . . . ?
C36 Fe1 C37 C38 77.1(3) . . . . ?
C39 Fe1 C37 C38 -38.2(2) . . . . ?
C35 Fe1 C37 C38 120.0(2) . . . . ?
C32 Fe1 C37 C38 40.3(5) . . . . ?
C40 Fe1 C37 C38 -82.4(2) . . . . ?
C33 Fe1 C37 C38 -161.9(3) . . . . ?
C41 Fe1 C37 C38 -119.7(3) . . . . ?
C34 Fe1 C37 C38 162.2(2) . . . . ?
C41 C37 C38 C39 0.8(3) . . . . ?
Fe1 C37 C38 C39 59.7(2) . . . . ?
C41 C37 C38 Fe1 -58.9(2) . . . . ?
C36 Fe1 C38 C37 -121.9(2) . . . . ?
C39 Fe1 C38 C37 118.7(3) . . . . ?
C35 Fe1 C38 C37 -79.9(2) . . . . ?
C32 Fe1 C38 C37 -164.4(2) . . . . ?
C40 Fe1 C38 C37 80.8(2) . . . . ?
C33 Fe1 C38 C37 162.8(3) . . . . ?
C41 Fe1 C38 C37 37.19(18) . . . . ?
C34 Fe1 C38 C37 -47.5(5) . . . . ?
C36 Fe1 C38 C39 119.4(2) . . . . ?
C35 Fe1 C38 C39 161.4(2) . . . . ?
C32 Fe1 C38 C39 76.9(2) . . . . ?
C40 Fe1 C38 C39 -37.9(2) . . . . ?
C33 Fe1 C38 C39 44.1(4) . . . . ?
C41 Fe1 C38 C39 -81.5(2) . . . . ?
C34 Fe1 C38 C39 -166.2(4) . . . . ?
C37 Fe1 C38 C39 -118.7(3) . . . . ?
C37 C38 C39 C40 -0.6(4) . . . . ?
Fe1 C38 C39 C40 59.6(2) . . . . ?
C37 C38 C39 Fe1 -60.2(2) . . . . ?
C36 Fe1 C39 C38 -79.4(2) . . . . ?
C35 Fe1 C39 C38 -48.9(5) . . . . ?
C32 Fe1 C39 C38 -121.2(2) . . . . ?
C40 Fe1 C39 C38 119.0(3) . . . . ?
C33 Fe1 C39 C38 -162.35(19) . . . . ?
C41 Fe1 C39 C38 81.3(2) . . . . ?
C34 Fe1 C39 C38 167.4(3) . . . . ?
C37 Fe1 C39 C38 37.82(19) . . . . ?
C36 Fe1 C39 C40 161.6(2) . . . . ?
C38 Fe1 C39 C40 -119.0(3) . . . . ?
C35 Fe1 C39 C40 -167.9(4) . . . . ?
C32 Fe1 C39 C40 119.8(2) . . . . ?
C33 Fe1 C39 C40 78.7(2) . . . . ?
C41 Fe1 C39 C40 -37.65(18) . . . . ?
C34 Fe1 C39 C40 48.4(5) . . . . ?
C37 Fe1 C39 C40 -81.1(2) . . . . ?
C38 C39 C40 C41 0.3(3) . . . . ?
Fe1 C39 C40 C41 59.7(2) . . . . ?
C38 C39 C40 Fe1 -59.4(2) . . . . ?
C36 Fe1 C40 C41 -165.1(3) . . . . ?
C38 Fe1 C40 C41 -80.93(19) . . . . ?
C39 Fe1 C40 C41 -118.9(3) . . . . ?
C35 Fe1 C40 C41 49.3(4) . . . . ?
C32 Fe1 C40 C41 163.04(18) . . . . ?
C33 Fe1 C40 C41 121.59(19) . . . . ?
C34 Fe1 C40 C41 80.5(2) . . . . ?
C37 Fe1 C40 C41 -37.20(17) . . . . ?
C36 Fe1 C40 C39 -46.2(4) . . . . ?
C38 Fe1 C40 C39 38.0(2) . . . . ?
C35 Fe1 C40 C39 168.2(4) . . . . ?
C32 Fe1 C40 C39 -78.0(2) . . . . ?
C33 Fe1 C40 C39 -119.5(2) . . . . ?
C41 Fe1 C40 C39 118.9(3) . . . . ?
C34 Fe1 C40 C39 -160.6(2) . . . . ?
C37 Fe1 C40 C39 81.7(2) . . . . ?
C38 C37 C41 C40 -0.6(3) . . . . ?
Fe1 C37 C41 C40 -59.16(19) . . . . ?
C38 C37 C41 Fe1 58.6(2) . . . . ?
C39 C40 C41 C37 0.2(3) . . . . ?
Fe1 C40 C41 C37 59.43(19) . . . . ?
C39 C40 C41 Fe1 -59.3(2) . . . . ?
C36 Fe1 C41 C37 44.2(5) . . . . ?
C38 Fe1 C41 C37 -37.4(2) . . . . ?
C39 Fe1 C41 C37 -81.7(2) . . . . ?
C35 Fe1 C41 C37 79.5(2) . . . . ?
C32 Fe1 C41 C37 -161.4(3) . . . . ?
C40 Fe1 C41 C37 -119.8(3) . . . . ?
C33 Fe1 C41 C37 163.60(19) . . . . ?
C34 Fe1 C41 C37 121.5(2) . . . . ?
C36 Fe1 C41 C40 164.0(4) . . . . ?
C38 Fe1 C41 C40 82.3(2) . . . . ?
C39 Fe1 C41 C40 38.09(19) . . . . ?
C35 Fe1 C41 C40 -160.77(19) . . . . ?
C32 Fe1 C41 C40 -41.6(4) . . . . ?
C33 Fe1 C41 C40 -76.6(2) . . . . ?
C34 Fe1 C41 C40 -118.8(2) . . . . ?
C37 Fe1 C41 C40 119.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_ak26705
_database_code_depnum_ccdc_archive 'CCDC 999706'
_audit_update_record             
;
2014-04-28 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H76 B2 Cu2 N16 O2 Si, C7 H8'
_chemical_formula_sum            'C69 H84 B2 Cu2 N16 O2 Si'
_chemical_formula_weight         1346.31

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   11.0543(10)
_cell_length_b                   17.5799(15)
_cell_length_c                   18.9632(15)
_cell_angle_alpha                97.434(6)
_cell_angle_beta                 90.778(7)
_cell_angle_gamma                105.074(7)
_cell_volume                     3524.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8824
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.48

_exptl_crystal_description       piece
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9239
_exptl_absorpt_correction_T_max  0.9706
_exptl_absorpt_process_details   XShape

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26201
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.1148
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12351
_reflns_number_gt                6665
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_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)+(0.0533P)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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12351
_refine_ls_number_parameters     859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.87923(5) 0.74471(3) 0.56465(3) 0.03134(15) Uani 1 1 d . A 4
Si1 Si 1.0000 0.5000 0.5000 0.0266(4) Uani 1 2 d S . 4
O1 O 1.0458(3) 0.52426(16) 0.41447(15) 0.0317(7) Uani 1 1 d . B 4
N1 N 0.8426(3) 0.45240(19) 0.4578(2) 0.0314(8) Uani 1 1 d . B 4
N2 N 0.9564(3) 0.5946(2) 0.52150(18) 0.0286(8) Uani 1 1 d . A 4
N3 N 0.9848(3) 0.8603(2) 0.57363(18) 0.0322(8) Uani 1 1 d . A 4
N4 N 0.9181(3) 0.91655(19) 0.58633(18) 0.0318(8) Uani 1 1 d . A 4
N5 N 0.7884(3) 0.7714(2) 0.65629(19) 0.0339(8) Uani 1 1 d . A 4
N6 N 0.7513(3) 0.8409(2) 0.65882(18) 0.0324(8) Uani 1 1 d . A 4
N7 N 0.7424(3) 0.7694(2) 0.50133(19) 0.0334(8) Uani 1 1 d . A 4
N8 N 0.7080(3) 0.83780(19) 0.52722(18) 0.0319(8) Uani 1 1 d . A 4
C1 C 0.7264(5) 0.4137(3) 0.4709(2) 0.0404(11) Uani 1 1 d . B 4
C2 C 0.6466(4) 0.3956(3) 0.4075(3) 0.0391(11) Uani 1 1 d . B 4
C3 C 0.7180(4) 0.4230(3) 0.3530(3) 0.0395(11) Uani 1 1 d . B 4
C4 C 0.8424(4) 0.4575(2) 0.3834(2) 0.0356(11) Uani 1 1 d . B 4
C5 C 0.6878(5) 0.3942(3) 0.5438(3) 0.0461(12) Uani 1 1 d . B 4
H5A H 0.7372 0.3602 0.5600 0.069 Uiso 1 1 calc R B 4
H5B H 0.5985 0.3661 0.5415 0.069 Uiso 1 1 calc R B 4
H5C H 0.7027 0.4435 0.5772 0.069 Uiso 1 1 calc R B 4
C6 C 0.5072(4) 0.3534(3) 0.4040(3) 0.0449(12) Uani 1 1 d . B 4
H6A H 0.4911 0.3143 0.4382 0.054 Uiso 1 1 calc R B 4
H6B H 0.4820 0.3241 0.3556 0.054 Uiso 1 1 calc R B 4
C7 C 0.4285(5) 0.4123(3) 0.4214(3) 0.0564(14) Uani 1 1 d . B 4
H7A H 0.4504 0.4395 0.4701 0.085 Uiso 1 1 calc R B 4
H7B H 0.3394 0.3837 0.4172 0.085 Uiso 1 1 calc R B 4
H7C H 0.4453 0.4516 0.3880 0.085 Uiso 1 1 calc R B 4
C8 C 0.6710(5) 0.4220(3) 0.2777(3) 0.0495(13) Uani 1 1 d . B 4
H8A H 0.6842 0.3755 0.2476 0.074 Uiso 1 1 calc R B 4
H8B H 0.7170 0.4705 0.2596 0.074 Uiso 1 1 calc R B 4
H8C H 0.5813 0.4193 0.2771 0.074 Uiso 1 1 calc R B 4
C9 C 0.9597(5) 0.4940(2) 0.3629(2) 0.0349(10) Uani 1 1 d . B 4
C10 C 1.0052(4) 0.4999(2) 0.2895(2) 0.0353(11) Uani 1 1 d . B 4
C11 C 0.9607(5) 0.4371(3) 0.2355(3) 0.0478(12) Uani 1 1 d . B 4
H11 H 0.8992 0.3910 0.2446 0.057 Uiso 1 1 calc R B 4
C12 C 1.0068(6) 0.4421(3) 0.1678(3) 0.0566(14) Uani 1 1 d . B 4
H12 H 0.9795 0.3985 0.1309 0.068 Uiso 1 1 calc R B 4
C13 C 1.0927(5) 0.5111(4) 0.1545(3) 0.0590(15) Uani 1 1 d . B 4
H13 H 1.1221 0.5145 0.1079 0.071 Uiso 1 1 calc R B 4
C14 C 1.1367(5) 0.5749(3) 0.2071(3) 0.0510(13) Uani 1 1 d . B 4
H14 H 1.1939 0.6224 0.1970 0.061 Uiso 1 1 calc R B 4
C15 C 1.0942(5) 0.5675(3) 0.2757(3) 0.0442(12) Uani 1 1 d . B 4
H15 H 1.1268 0.6094 0.3135 0.053 Uiso 1 1 calc R B 4
C16 C 0.9291(4) 0.6532(2) 0.5406(2) 0.0289(9) Uani 1 1 d . A 4
C17 C 1.2044(4) 0.8564(3) 0.5563(3) 0.0400(11) Uani 1 1 d . A 4
H17A H 1.1671 0.7990 0.5535 0.060 Uiso 1 1 calc R A 4
H17B H 1.2699 0.8737 0.5946 0.060 Uiso 1 1 calc R A 4
H17C H 1.2413 0.8682 0.5109 0.060 Uiso 1 1 calc R A 4
C18 C 1.1050(4) 0.8995(3) 0.5711(2) 0.0335(10) Uani 1 1 d . A 4
C19 C 1.1169(4) 0.9819(3) 0.5817(2) 0.0369(11) Uani 1 1 d . A 4
H19 H 1.1920 1.0232 0.5820 0.044 Uiso 1 1 calc R A 4
C20 C 0.9980(4) 0.9904(2) 0.5913(2) 0.0321(10) Uani 1 1 d . A 4
C21 C 0.9524(5) 1.0638(3) 0.6046(3) 0.0453(12) Uani 1 1 d . A 4
H21A H 0.8746 1.0562 0.5760 0.068 Uiso 1 1 calc R A 4
H21B H 1.0162 1.1091 0.5912 0.068 Uiso 1 1 calc R A 4
H21C H 0.9367 1.0742 0.6552 0.068 Uiso 1 1 calc R A 4
C22 C 0.7883(5) 0.6679(3) 0.7326(3) 0.0441(12) Uani 1 1 d . A 4
H22A H 0.8279 0.6460 0.6917 0.066 Uiso 1 1 calc R A 4
H22B H 0.7098 0.6293 0.7408 0.066 Uiso 1 1 calc R A 4
H22C H 0.8451 0.6787 0.7750 0.066 Uiso 1 1 calc R A 4
C23 C 0.7610(4) 0.7437(3) 0.7179(2) 0.0348(10) Uani 1 1 d . A 4
C24 C 0.7053(4) 0.7955(3) 0.7607(2) 0.0386(11) Uani 1 1 d . A 4
H24 H 0.6767 0.7900 0.8072 0.046 Uiso 1 1 calc R A 4
C25 C 0.7006(4) 0.8555(3) 0.7218(2) 0.0349(10) Uani 1 1 d . A 4
C26 C 0.6541(5) 0.9286(3) 0.7424(2) 0.0420(11) Uani 1 1 d . A 4
H26A H 0.7235 0.9764 0.7422 0.063 Uiso 1 1 calc R A 4
H26B H 0.6214 0.9276 0.7901 0.063 Uiso 1 1 calc R A 4
H26C H 0.5873 0.9291 0.7081 0.063 Uiso 1 1 calc R A 4
C27 C 0.6760(4) 0.6586(3) 0.4024(3) 0.0410(11) Uani 1 1 d . A 4
H27A H 0.7349 0.6373 0.4278 0.062 Uiso 1 1 calc R A 4
H27B H 0.7062 0.6681 0.3551 0.062 Uiso 1 1 calc R A 4
H27C H 0.5933 0.6202 0.3973 0.062 Uiso 1 1 calc R A 4
C28 C 0.6660(4) 0.7360(2) 0.4441(2) 0.0320(10) Uani 1 1 d . A 4
C29 C 0.5838(4) 0.7821(3) 0.4320(2) 0.0337(10) Uani 1 1 d . A 4
H29 H 0.5210 0.7716 0.3947 0.040 Uiso 1 1 calc R A 4
C30 C 0.6130(4) 0.8462(2) 0.4856(2) 0.0328(10) Uani 1 1 d . A 4
C31 C 0.5543(4) 0.9145(3) 0.4992(2) 0.0386(11) Uani 1 1 d . A 4
H31A H 0.5170 0.9143 0.5458 0.058 Uiso 1 1 calc R A 4
H31B H 0.4890 0.9092 0.4620 0.058 Uiso 1 1 calc R A 4
H31C H 0.6187 0.9647 0.4987 0.058 Uiso 1 1 calc R A 4
B1 B 0.7757(5) 0.8901(3) 0.5956(3) 0.0343(12) Uani 1 1 d . A 4
H1 H 0.741(4) 0.941(2) 0.607(2) 0.038(12) Uiso 1 1 d . C 4
Cu2 Cu 0.80949(5) 0.14650(3) 0.85716(3) 0.03585(15) Uani 1 1 d . D 4
Si2 Si 0.5000 0.0000 1.0000 0.0293(4) Uani 1 2 d S . 4
O2 O 0.3859(3) -0.04620(16) 0.92973(14) 0.0318(7) Uani 1 1 d . E 4
N9 N 0.5634(3) -0.08922(19) 0.98119(17) 0.0295(8) Uani 1 1 d . E 4
N10 N 0.6051(3) 0.0511(2) 0.93632(18) 0.0325(8) Uani 1 1 d . D 4
N11 N 0.9688(3) 0.1088(2) 0.83211(19) 0.0365(9) Uani 1 1 d . D 4
N12 N 1.0540(3) 0.1576(2) 0.79427(19) 0.0365(9) Uani 1 1 d . D 4
N13 N 0.7998(3) 0.1779(2) 0.75635(19) 0.0350(8) Uani 1 1 d . D 4
N14 N 0.9098(3) 0.2218(2) 0.73382(19) 0.0348(9) Uani 1 1 d . D 4
N15 N 0.9182(4) 0.2590(2) 0.8935(2) 0.0387(9) Uani 1 1 d . D 4
N16 N 1.0184(3) 0.2875(2) 0.8531(2) 0.0373(9) Uani 1 1 d . D 4
C32 C 0.6482(4) -0.1224(3) 1.0058(2) 0.0341(10) Uani 1 1 d . E 4
C33 C 0.6260(4) -0.2023(3) 0.9725(2) 0.0374(11) Uani 1 1 d . E 4
C34 C 0.5231(4) -0.2181(2) 0.9257(2) 0.0328(10) Uani 1 1 d . E 4
C35 C 0.4835(4) -0.1467(2) 0.9296(2) 0.0294(9) Uani 1 1 d . E 4
C36 C 0.7494(5) -0.0806(3) 1.0607(3) 0.0482(13) Uani 1 1 d . E 4
H36A H 0.8044 -0.0347 1.0426 0.072 Uiso 1 1 calc R E 4
H36B H 0.7984 -0.1172 1.0714 0.072 Uiso 1 1 calc R E 4
H36C H 0.7120 -0.0625 1.1041 0.072 Uiso 1 1 calc R E 4
C37 C 0.7055(5) -0.2579(3) 0.9873(3) 0.0471(12) Uani 1 1 d . E 4
H37A H 0.6566 -0.3135 0.9722 0.057 Uiso 1 1 calc R E 4
H37B H 0.7248 -0.2515 1.0392 0.057 Uiso 1 1 calc R E 4
C38 C 0.8279(6) -0.2420(4) 0.9488(3) 0.0753(19) Uani 1 1 d . E 4
H38A H 0.8093 -0.2485 0.8974 0.113 Uiso 1 1 calc R E 4
H38B H 0.8749 -0.2796 0.9594 0.113 Uiso 1 1 calc R E 4
H38C H 0.8781 -0.1875 0.9649 0.113 Uiso 1 1 calc R E 4
C39 C 0.4585(5) -0.2973(3) 0.8831(3) 0.0432(12) Uani 1 1 d . E 4
H39A H 0.4992 -0.3033 0.8379 0.065 Uiso 1 1 calc R E 4
H39B H 0.3701 -0.2998 0.8737 0.065 Uiso 1 1 calc R E 4
H39C H 0.4644 -0.3402 0.9101 0.065 Uiso 1 1 calc R E 4
C40 C 0.3922(4) -0.1179(2) 0.9009(2) 0.0311(10) Uani 1 1 d . E 4
C41 C 0.3008(4) -0.1564(2) 0.8401(2) 0.0327(10) Uani 1 1 d . E 4
C42 C 0.3375(4) -0.1964(2) 0.7799(2) 0.0361(10) Uani 1 1 d . E 4
H42 H 0.4204 -0.2024 0.7783 0.043 Uiso 1 1 calc R E 4
C43 C 0.2533(5) -0.2278(3) 0.7217(2) 0.0396(11) Uani 1 1 d . E 4
H43 H 0.2786 -0.2546 0.6801 0.048 Uiso 1 1 calc R E 4
C44 C 0.1323(5) -0.2197(3) 0.7251(3) 0.0438(12) Uani 1 1 d . E 4
H44 H 0.0748 -0.2410 0.6854 0.053 Uiso 1 1 calc R E 4
C45 C 0.0933(5) -0.1809(3) 0.7857(3) 0.0458(12) Uani 1 1 d . E 4
H45 H 0.0094 -0.1769 0.7879 0.055 Uiso 1 1 calc R E 4
C46 C 0.1789(4) -0.1481(3) 0.8431(2) 0.0393(11) Uani 1 1 d . E 4
H46 H 0.1542 -0.1200 0.8842 0.047 Uiso 1 1 calc R E 4
C47 C 0.6819(4) 0.0883(3) 0.9040(2) 0.0337(10) Uani 1 1 d . D 4
C48 C 0.9254(4) -0.0267(3) 0.8634(3) 0.0428(12) Uani 1 1 d . D 4
H48A H 0.8542 -0.0115 0.8857 0.064 Uiso 1 1 calc R D 4
H48B H 0.9806 -0.0365 0.9002 0.064 Uiso 1 1 calc R D 4
H48C H 0.8946 -0.0753 0.8294 0.064 Uiso 1 1 calc R D 4
C49 C 0.9967(4) 0.0387(3) 0.8254(2) 0.0367(11) Uani 1 1 d . D 4
C50 C 1.0995(4) 0.0422(3) 0.7827(2) 0.0374(11) Uani 1 1 d . D 4
H50 H 1.1382 0.0004 0.7693 0.045 Uiso 1 1 calc R D 4
C51 C 1.1339(4) 0.1168(3) 0.7640(2) 0.0371(11) Uani 1 1 d . D 4
C52 C 1.2382(4) 0.1541(3) 0.7199(3) 0.0459(12) Uani 1 1 d . D 4
H52A H 1.2031 0.1672 0.6767 0.069 Uiso 1 1 calc R D 4
H52B H 1.2889 0.1168 0.7066 0.069 Uiso 1 1 calc R D 4
H52C H 1.2910 0.2027 0.7474 0.069 Uiso 1 1 calc R D 4
C53 C 0.5809(4) 0.1207(3) 0.7111(3) 0.0434(12) Uani 1 1 d . D 4
H53A H 0.5747 0.0996 0.7567 0.065 Uiso 1 1 calc R D 4
H53B H 0.5584 0.0764 0.6720 0.065 Uiso 1 1 calc R D 4
H53C H 0.5234 0.1545 0.7091 0.065 Uiso 1 1 calc R D 4
C54 C 0.7111(4) 0.1682(2) 0.7041(2) 0.0343(10) Uani 1 1 d . D 4
C55 C 0.7651(5) 0.2067(3) 0.6474(2) 0.0386(11) Uani 1 1 d . D 4
H55 H 0.7235 0.2099 0.6041 0.046 Uiso 1 1 calc R D 4
C56 C 0.8902(4) 0.2391(2) 0.6669(2) 0.0349(11) Uani 1 1 d . D 4
C57 C 0.9931(5) 0.2827(3) 0.6249(3) 0.0462(12) Uani 1 1 d . D 4
H57A H 1.0486 0.3271 0.6562 0.069 Uiso 1 1 calc R D 4
H57B H 0.9567 0.3031 0.5864 0.069 Uiso 1 1 calc R D 4
H57C H 1.0414 0.2463 0.6047 0.069 Uiso 1 1 calc R D 4
C58 C 0.8333(5) 0.2988(3) 1.0079(3) 0.0532(13) Uani 1 1 d . D 4
H58A H 0.7603 0.2556 0.9889 0.080 Uiso 1 1 calc R D 4
H58B H 0.8068 0.3474 1.0217 0.080 Uiso 1 1 calc R D 4
H58C H 0.8706 0.2843 1.0496 0.080 Uiso 1 1 calc R D 4
C59 C 0.9282(4) 0.3127(3) 0.9520(3) 0.0420(11) Uani 1 1 d . D 4
C60 C 1.0351(5) 0.3756(3) 0.9490(3) 0.0469(12) Uani 1 1 d . D 4
H60 H 1.0639 0.4213 0.9837 0.056 Uiso 1 1 calc R D 4
C61 C 1.0903(5) 0.3588(3) 0.8866(3) 0.0435(12) Uani 1 1 d . D 4
C62 C 1.2033(5) 0.4052(3) 0.8552(3) 0.0591(15) Uani 1 1 d . D 4
H62A H 1.2404 0.4545 0.8874 0.089 Uiso 1 1 calc R D 4
H62B H 1.1797 0.4182 0.8091 0.089 Uiso 1 1 calc R D 4
H62C H 1.2646 0.3737 0.8485 0.089 Uiso 1 1 calc R D 4
B2 B 1.0329(5) 0.2394(3) 0.7818(3) 0.0388(13) Uani 1 1 d . D 4
H2 H 1.108(4) 0.273(2) 0.756(2) 0.032(11) Uiso 1 1 d . F 4
C63 C 0.5440(6) 0.2603(4) 0.8702(3) 0.0718(17) Uani 1 1 d . G 1
H63A H 0.4703 0.2242 0.8435 0.108 Uiso 1 1 calc R G 1
H63B H 0.5386 0.2542 0.9208 0.108 Uiso 1 1 calc R G 1
H63C H 0.6201 0.2474 0.8523 0.108 Uiso 1 1 calc R G 1
C64 C 0.5488(5) 0.3444(3) 0.8610(3) 0.0520(14) Uani 1 1 d . G 1
C65 C 0.5755(6) 0.4050(4) 0.9181(3) 0.0668(16) Uani 1 1 d . G 1
H65 H 0.5887 0.3928 0.9644 0.080 Uiso 1 1 calc R G 1
C66 C 0.5833(6) 0.4838(4) 0.9091(4) 0.0748(18) Uani 1 1 d . G 1
H66 H 0.6029 0.5248 0.9487 0.090 Uiso 1 1 calc R G 1
C67 C 0.5622(6) 0.5013(4) 0.8419(4) 0.0751(18) Uani 1 1 d . G 1
H67 H 0.5665 0.5546 0.8353 0.090 Uiso 1 1 calc R G 1
C68 C 0.5350(6) 0.4422(4) 0.7841(4) 0.0715(17) Uani 1 1 d . G 1
H68 H 0.5209 0.4550 0.7381 0.086 Uiso 1 1 calc R G 1
C69 C 0.5283(5) 0.3645(4) 0.7932(3) 0.0617(15) Uani 1 1 d . G 1
H69 H 0.5096 0.3242 0.7531 0.074 Uiso 1 1 calc R G 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C16 1.839(4) . ?
Cu1 N3 2.047(4) . ?
Cu1 N5 2.081(4) . ?
Cu1 N7 2.085(3) . ?
Si1 O1 1.777(3) . ?
Si1 N1 1.844(3) . ?
Si1 N2 1.847(3) . ?
O1 C9 1.311(5) . ?
N1 C1 1.332(6) . ?
N1 C4 1.425(6) . ?
N2 C16 1.162(5) . ?
N3 C18 1.333(6) . ?
N3 N4 1.380(4) . ?
N4 C20 1.358(5) . ?
N4 B1 1.540(7) . ?
N5 C23 1.332(5) . ?
N5 N6 1.381(4) . ?
N6 C25 1.349(6) . ?
N6 B1 1.555(6) . ?
N7 C28 1.338(5) . ?
N7 N8 1.386(4) . ?
N8 C30 1.355(5) . ?
N8 B1 1.548(6) . ?
C1 C2 1.432(6) . ?
C1 C5 1.507(6) . ?
C2 C3 1.370(7) . ?
C2 C6 1.523(6) . ?
C3 C4 1.430(6) . ?
C3 C8 1.508(6) . ?
C4 C9 1.375(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.525(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.493(6) . ?
C10 C11 1.386(6) . ?
C10 C15 1.389(6) . ?
C11 C12 1.393(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.500(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.407(6) . ?
C19 C20 1.373(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.496(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.500(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.407(6) . ?
C24 C25 1.375(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.512(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.513(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.401(6) . ?
C29 C30 1.383(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.503(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
B1 H1 1.06(4) . ?
Cu2 C47 1.829(5) . ?
Cu2 N15 2.054(4) . ?
Cu2 N13 2.066(4) . ?
Cu2 N11 2.077(4) . ?
Si2 O2 1.780(3) . ?
Si2 N10 1.841(4) . ?
Si2 N9 1.874(3) . ?
O2 C40 1.327(5) . ?
N9 C32 1.334(5) . ?
N9 C35 1.419(5) . ?
N10 C47 1.163(5) . ?
N11 C49 1.338(5) . ?
N11 N12 1.376(5) . ?
N12 C51 1.363(5) . ?
N12 B2 1.562(6) . ?
N13 C54 1.346(5) . ?
N13 N14 1.367(5) . ?
N14 C56 1.371(5) . ?
N14 B2 1.565(7) . ?
N15 C59 1.344(6) . ?
N15 N16 1.378(5) . ?
N16 C61 1.366(6) . ?
N16 B2 1.533(7) . ?
C32 C33 1.421(6) . ?
C32 C36 1.488(6) . ?
C33 C34 1.379(6) . ?
C33 C37 1.522(6) . ?
C34 C35 1.427(6) . ?
C34 C39 1.508(6) . ?
C35 C40 1.376(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.525(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.490(6) . ?
C41 C42 1.383(6) . ?
C41 C46 1.395(6) . ?
C42 C43 1.392(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C48 C49 1.491(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.397(6) . ?
C50 C51 1.363(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.494(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.482(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.403(6) . ?
C55 C56 1.377(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.497(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.500(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.400(7) . ?
C60 C61 1.373(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.482(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
B2 H2 1.05(4) . ?
C63 C64 1.498(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.388(8) . ?
C64 C69 1.409(8) . ?
C65 C66 1.398(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.380(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.379(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.382(8) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?

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
C16 Cu1 N3 128.54(16) . . ?
C16 Cu1 N5 125.49(16) . . ?
N3 Cu1 N5 90.33(14) . . ?
C16 Cu1 N7 119.81(16) . . ?
N3 Cu1 N7 91.21(13) . . ?
N5 Cu1 N7 90.94(14) . . ?
O1 Si1 O1 180.000(1) . 2_766 ?
O1 Si1 N1 86.50(15) . . ?
O1 Si1 N1 93.50(15) 2_766 . ?
N1 Si1 N1 180.000(1) . 2_766 ?
O1 Si1 N2 90.84(13) . . ?
O1 Si1 N2 89.16(13) 2_766 . ?
N1 Si1 N2 90.19(14) . . ?
N1 Si1 N2 89.81(14) 2_766 . ?
N2 Si1 N2 180.0(2) . 2_766 ?
C9 O1 Si1 114.9(3) . . ?
C1 N1 C4 106.3(4) . . ?
C1 N1 Si1 143.2(3) . . ?
C4 N1 Si1 110.6(3) . . ?
C16 N2 Si1 174.7(3) . . ?
C18 N3 N4 107.0(3) . . ?
C18 N3 Cu1 138.0(3) . . ?
N4 N3 Cu1 115.0(3) . . ?
C20 N4 N3 109.5(3) . . ?
C20 N4 B1 130.6(3) . . ?
N3 N4 B1 119.9(3) . . ?
C23 N5 N6 107.3(3) . . ?
C23 N5 Cu1 138.5(3) . . ?
N6 N5 Cu1 114.0(3) . . ?
C25 N6 N5 109.6(3) . . ?
C25 N6 B1 130.4(3) . . ?
N5 N6 B1 120.0(3) . . ?
C28 N7 N8 105.9(3) . . ?
C28 N7 Cu1 139.6(3) . . ?
N8 N7 Cu1 114.3(2) . . ?
C30 N8 N7 110.2(3) . . ?
C30 N8 B1 130.3(3) . . ?
N7 N8 B1 119.5(3) . . ?
N1 C1 C2 110.7(4) . . ?
N1 C1 C5 123.0(4) . . ?
C2 C1 C5 126.3(4) . . ?
C3 C2 C1 107.9(4) . . ?
C3 C2 C6 127.6(4) . . ?
C1 C2 C6 124.4(4) . . ?
C2 C3 C4 106.0(4) . . ?
C2 C3 C8 126.2(4) . . ?
C4 C3 C8 127.6(4) . . ?
C9 C4 N1 111.5(4) . . ?
C9 C4 C3 139.4(4) . . ?
N1 C4 C3 109.0(4) . . ?
C2 C6 C7 111.3(4) . . ?
C2 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C2 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O1 C9 C4 116.0(4) . . ?
O1 C9 C10 115.0(4) . . ?
C4 C9 C10 128.8(4) . . ?
C11 C10 C15 119.9(4) . . ?
C11 C10 C9 120.1(4) . . ?
C15 C10 C9 120.0(4) . . ?
C10 C11 C12 119.6(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 121.9(5) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 117.8(5) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C10 C15 C14 121.0(5) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
N2 C16 Cu1 175.9(3) . . ?
N3 C18 C19 109.6(4) . . ?
N3 C18 C17 121.4(4) . . ?
C19 C18 C17 129.0(4) . . ?
C20 C19 C18 106.1(4) . . ?
C20 C19 H19 126.9 . . ?
C18 C19 H19 126.9 . . ?
N4 C20 C19 107.9(4) . . ?
N4 C20 C21 121.7(4) . . ?
C19 C20 C21 130.4(4) . . ?
N5 C23 C24 109.0(4) . . ?
N5 C23 C22 121.2(4) . . ?
C24 C23 C22 129.8(4) . . ?
C25 C24 C23 106.4(4) . . ?
C25 C24 H24 126.8 . . ?
C23 C24 H24 126.8 . . ?
N6 C25 C24 107.8(4) . . ?
N6 C25 C26 122.9(4) . . ?
C24 C25 C26 129.3(4) . . ?
N7 C28 C29 110.6(4) . . ?
N7 C28 C27 120.4(4) . . ?
C29 C28 C27 129.0(4) . . ?
C30 C29 C28 105.8(4) . . ?
C30 C29 H29 127.1 . . ?
C28 C29 H29 127.1 . . ?
N8 C30 C29 107.6(4) . . ?
N8 C30 C31 123.4(4) . . ?
C29 C30 C31 129.0(4) . . ?
N4 B1 N8 110.3(4) . . ?
N4 B1 N6 108.7(3) . . ?
N8 B1 N6 109.0(4) . . ?
N4 B1 H1 109(2) . . ?
N8 B1 H1 110(2) . . ?
N6 B1 H1 109(2) . . ?
C47 Cu2 N15 125.83(17) . . ?
C47 Cu2 N13 127.32(17) . . ?
N15 Cu2 N13 90.00(14) . . ?
C47 Cu2 N11 122.10(16) . . ?
N15 Cu2 N11 90.63(15) . . ?
N13 Cu2 N11 90.04(14) . . ?
O2 Si2 O2 180.000(1) . 2_657 ?
O2 Si2 N10 90.30(14) . . ?
O2 Si2 N10 89.70(14) 2_657 . ?
N10 Si2 N10 180.000(1) . 2_657 ?
O2 Si2 N9 86.59(13) . . ?
O2 Si2 N9 93.41(13) 2_657 . ?
N10 Si2 N9 90.67(15) . . ?
N10 Si2 N9 89.33(15) 2_657 . ?
N9 Si2 N9 180.0(2) 2_657 . ?
C40 O2 Si2 114.6(2) . . ?
C32 N9 C35 107.8(3) . . ?
C32 N9 Si2 141.7(3) . . ?
C35 N9 Si2 109.8(3) . . ?
C47 N10 Si2 170.8(4) . . ?
C49 N11 N12 107.0(4) . . ?
C49 N11 Cu2 134.7(3) . . ?
N12 N11 Cu2 115.2(3) . . ?
C51 N12 N11 109.4(3) . . ?
C51 N12 B2 130.7(4) . . ?
N11 N12 B2 119.0(4) . . ?
C54 N13 N14 107.4(3) . . ?
C54 N13 Cu2 137.2(3) . . ?
N14 N13 Cu2 115.4(3) . . ?
N13 N14 C56 109.5(4) . . ?
N13 N14 B2 119.5(4) . . ?
C56 N14 B2 130.9(4) . . ?
C59 N15 N16 106.8(4) . . ?
C59 N15 Cu2 137.2(3) . . ?
N16 N15 Cu2 115.6(3) . . ?
C61 N16 N15 109.8(4) . . ?
C61 N16 B2 130.7(4) . . ?
N15 N16 B2 119.4(4) . . ?
N9 C32 C33 109.9(4) . . ?
N9 C32 C36 124.0(4) . . ?
C33 C32 C36 126.1(4) . . ?
C34 C33 C32 107.9(4) . . ?
C34 C33 C37 127.9(4) . . ?
C32 C33 C37 124.3(4) . . ?
C33 C34 C35 106.7(4) . . ?
C33 C34 C39 126.7(4) . . ?
C35 C34 C39 126.4(4) . . ?
C40 C35 N9 112.1(4) . . ?
C40 C35 C34 140.1(4) . . ?
N9 C35 C34 107.8(3) . . ?
C33 C37 C38 112.5(4) . . ?
C33 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
C33 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
O2 C40 C35 116.4(4) . . ?
O2 C40 C41 115.5(3) . . ?
C35 C40 C41 128.1(4) . . ?
C42 C41 C46 120.2(4) . . ?
C42 C41 C40 120.8(4) . . ?
C46 C41 C40 119.0(4) . . ?
C41 C42 C43 120.2(4) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 119.3(4) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 121.1(4) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C46 C45 C44 119.2(4) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C41 119.9(4) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
N10 C47 Cu2 176.7(4) . . ?
N11 C49 C50 109.2(4) . . ?
N11 C49 C48 120.6(4) . . ?
C50 C49 C48 130.2(4) . . ?
C51 C50 C49 106.9(4) . . ?
C51 C50 H50 126.5 . . ?
C49 C50 H50 126.5 . . ?
C50 C51 N12 107.5(4) . . ?
C50 C51 C52 130.3(4) . . ?
N12 C51 C52 122.1(4) . . ?
N13 C54 C55 109.2(4) . . ?
N13 C54 C53 120.9(4) . . ?
C55 C54 C53 129.8(4) . . ?
C56 C55 C54 106.4(4) . . ?
C56 C55 H55 126.8 . . ?
C54 C55 H55 126.8 . . ?
N14 C56 C55 107.5(4) . . ?
N14 C56 C57 123.2(4) . . ?
C55 C56 C57 129.2(4) . . ?
N15 C59 C60 109.3(4) . . ?
N15 C59 C58 120.2(4) . . ?
C60 C59 C58 130.5(5) . . ?
C61 C60 C59 107.0(4) . . ?
C61 C60 H60 126.5 . . ?
C59 C60 H60 126.5 . . ?
N16 C61 C60 107.1(4) . . ?
N16 C61 C62 122.5(4) . . ?
C60 C61 C62 130.4(5) . . ?
N16 B2 N12 110.1(4) . . ?
N16 B2 N14 109.7(4) . . ?
N12 B2 N14 107.4(4) . . ?
N16 B2 H2 109(2) . . ?
N12 B2 H2 111(2) . . ?
N14 B2 H2 109(2) . . ?
C65 C64 C69 117.7(5) . . ?
C65 C64 C63 121.7(5) . . ?
C69 C64 C63 120.5(5) . . ?
C64 C65 C66 121.6(6) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C67 C66 C65 119.0(6) . . ?
C67 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C68 C67 C66 120.7(6) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C69 120.1(6) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C64 120.8(6) . . ?
C68 C69 H69 119.6 . . ?
C64 C69 H69 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Si1 O1 C9 -5.8(3) . . . . ?
N1 Si1 O1 C9 174.2(3) 2_766 . . . ?
N2 Si1 O1 C9 -95.9(3) . . . . ?
N2 Si1 O1 C9 84.1(3) 2_766 . . . ?
O1 Si1 N1 C1 -178.6(5) . . . . ?
O1 Si1 N1 C1 1.4(5) 2_766 . . . ?
N2 Si1 N1 C1 -87.7(5) . . . . ?
N2 Si1 N1 C1 92.3(5) 2_766 . . . ?
O1 Si1 N1 C4 2.0(3) . . . . ?
O1 Si1 N1 C4 -178.0(3) 2_766 . . . ?
N2 Si1 N1 C4 92.8(3) . . . . ?
N2 Si1 N1 C4 -87.2(3) 2_766 . . . ?
C16 Cu1 N3 C18 -6.1(5) . . . . ?
N5 Cu1 N3 C18 132.2(4) . . . . ?
N7 Cu1 N3 C18 -136.8(4) . . . . ?
C16 Cu1 N3 N4 174.3(3) . . . . ?
N5 Cu1 N3 N4 -47.4(3) . . . . ?
N7 Cu1 N3 N4 43.6(3) . . . . ?
C18 N3 N4 C20 0.2(4) . . . . ?
Cu1 N3 N4 C20 179.9(3) . . . . ?
C18 N3 N4 B1 -177.3(4) . . . . ?
Cu1 N3 N4 B1 2.4(4) . . . . ?
C16 Cu1 N5 C23 11.1(5) . . . . ?
N3 Cu1 N5 C23 -129.2(5) . . . . ?
N7 Cu1 N5 C23 139.6(5) . . . . ?
C16 Cu1 N5 N6 -174.6(3) . . . . ?
N3 Cu1 N5 N6 45.1(3) . . . . ?
N7 Cu1 N5 N6 -46.1(3) . . . . ?
C23 N5 N6 C25 -0.2(5) . . . . ?
Cu1 N5 N6 C25 -176.3(3) . . . . ?
C23 N5 N6 B1 177.5(4) . . . . ?
Cu1 N5 N6 B1 1.5(5) . . . . ?
C16 Cu1 N7 C28 4.1(5) . . . . ?
N3 Cu1 N7 C28 141.0(5) . . . . ?
N5 Cu1 N7 C28 -128.6(5) . . . . ?
C16 Cu1 N7 N8 176.6(3) . . . . ?
N3 Cu1 N7 N8 -46.5(3) . . . . ?
N5 Cu1 N7 N8 43.8(3) . . . . ?
C28 N7 N8 C30 -0.9(4) . . . . ?
Cu1 N7 N8 C30 -175.8(3) . . . . ?
C28 N7 N8 B1 178.1(4) . . . . ?
Cu1 N7 N8 B1 3.1(5) . . . . ?
C4 N1 C1 C2 -2.5(5) . . . . ?
Si1 N1 C1 C2 178.1(3) . . . . ?
C4 N1 C1 C5 178.5(4) . . . . ?
Si1 N1 C1 C5 -1.0(8) . . . . ?
N1 C1 C2 C3 1.3(5) . . . . ?
C5 C1 C2 C3 -179.7(4) . . . . ?
N1 C1 C2 C6 -178.5(4) . . . . ?
C5 C1 C2 C6 0.4(7) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C6 C2 C3 C4 -179.7(4) . . . . ?
C1 C2 C3 C8 -175.4(4) . . . . ?
C6 C2 C3 C8 4.5(8) . . . . ?
C1 N1 C4 C9 -177.8(4) . . . . ?
Si1 N1 C4 C9 1.9(4) . . . . ?
C1 N1 C4 C3 2.8(4) . . . . ?
Si1 N1 C4 C3 -177.6(3) . . . . ?
C2 C3 C4 C9 178.8(5) . . . . ?
C8 C3 C4 C9 -5.4(9) . . . . ?
C2 C3 C4 N1 -1.9(5) . . . . ?
C8 C3 C4 N1 173.8(4) . . . . ?
C3 C2 C6 C7 -92.5(6) . . . . ?
C1 C2 C6 C7 87.4(6) . . . . ?
Si1 O1 C9 C4 8.4(4) . . . . ?
Si1 O1 C9 C10 -167.9(3) . . . . ?
N1 C4 C9 O1 -6.6(5) . . . . ?
C3 C4 C9 O1 172.7(5) . . . . ?
N1 C4 C9 C10 169.2(4) . . . . ?
C3 C4 C9 C10 -11.5(8) . . . . ?
O1 C9 C10 C11 140.5(4) . . . . ?
C4 C9 C10 C11 -35.4(7) . . . . ?
O1 C9 C10 C15 -38.1(6) . . . . ?
C4 C9 C10 C15 146.1(5) . . . . ?
C15 C10 C11 C12 0.6(7) . . . . ?
C9 C10 C11 C12 -177.9(4) . . . . ?
C10 C11 C12 C13 -2.7(8) . . . . ?
C11 C12 C13 C14 1.5(8) . . . . ?
C12 C13 C14 C15 1.6(8) . . . . ?
C11 C10 C15 C14 2.6(7) . . . . ?
C9 C10 C15 C14 -178.9(4) . . . . ?
C13 C14 C15 C10 -3.7(7) . . . . ?
N4 N3 C18 C19 -0.4(5) . . . . ?
Cu1 N3 C18 C19 180.0(3) . . . . ?
N4 N3 C18 C17 -178.5(4) . . . . ?
Cu1 N3 C18 C17 1.9(7) . . . . ?
N3 C18 C19 C20 0.5(5) . . . . ?
C17 C18 C19 C20 178.4(4) . . . . ?
N3 N4 C20 C19 0.1(5) . . . . ?
B1 N4 C20 C19 177.2(4) . . . . ?
N3 N4 C20 C21 179.7(4) . . . . ?
B1 N4 C20 C21 -3.2(7) . . . . ?
C18 C19 C20 N4 -0.4(5) . . . . ?
C18 C19 C20 C21 -179.9(4) . . . . ?
N6 N5 C23 C24 0.1(5) . . . . ?
Cu1 N5 C23 C24 174.6(3) . . . . ?
N6 N5 C23 C22 179.5(4) . . . . ?
Cu1 N5 C23 C22 -6.0(7) . . . . ?
N5 C23 C24 C25 0.1(5) . . . . ?
C22 C23 C24 C25 -179.2(5) . . . . ?
N5 N6 C25 C24 0.3(5) . . . . ?
B1 N6 C25 C24 -177.1(4) . . . . ?
N5 N6 C25 C26 178.1(4) . . . . ?
B1 N6 C25 C26 0.7(7) . . . . ?
C23 C24 C25 N6 -0.2(5) . . . . ?
C23 C24 C25 C26 -177.8(4) . . . . ?
N8 N7 C28 C29 0.8(5) . . . . ?
Cu1 N7 C28 C29 173.7(3) . . . . ?
N8 N7 C28 C27 -179.2(4) . . . . ?
Cu1 N7 C28 C27 -6.3(7) . . . . ?
N7 C28 C29 C30 -0.5(5) . . . . ?
C27 C28 C29 C30 179.5(4) . . . . ?
N7 N8 C30 C29 0.6(5) . . . . ?
B1 N8 C30 C29 -178.2(4) . . . . ?
N7 N8 C30 C31 -179.9(4) . . . . ?
B1 N8 C30 C31 1.4(7) . . . . ?
C28 C29 C30 N8 -0.1(5) . . . . ?
C28 C29 C30 C31 -179.6(4) . . . . ?
C20 N4 B1 N8 122.0(4) . . . . ?
N3 N4 B1 N8 -61.1(5) . . . . ?
C20 N4 B1 N6 -118.5(4) . . . . ?
N3 N4 B1 N6 58.4(5) . . . . ?
C30 N8 B1 N4 -124.5(4) . . . . ?
N7 N8 B1 N4 56.9(5) . . . . ?
C30 N8 B1 N6 116.2(5) . . . . ?
N7 N8 B1 N6 -62.4(5) . . . . ?
C25 N6 B1 N4 116.6(5) . . . . ?
N5 N6 B1 N4 -60.6(5) . . . . ?
C25 N6 B1 N8 -123.1(5) . . . . ?
N5 N6 B1 N8 59.7(5) . . . . ?
N10 Si2 O2 C40 93.7(3) . . . . ?
N10 Si2 O2 C40 -86.3(3) 2_657 . . . ?
N9 Si2 O2 C40 -176.9(3) 2_657 . . . ?
N9 Si2 O2 C40 3.1(3) . . . . ?
O2 Si2 N9 C32 -173.8(5) . . . . ?
O2 Si2 N9 C32 6.2(5) 2_657 . . . ?
N10 Si2 N9 C32 95.9(5) . . . . ?
N10 Si2 N9 C32 -84.1(5) 2_657 . . . ?
O2 Si2 N9 C35 -6.2(3) . . . . ?
O2 Si2 N9 C35 173.8(3) 2_657 . . . ?
N10 Si2 N9 C35 -96.4(3) . . . . ?
N10 Si2 N9 C35 83.6(3) 2_657 . . . ?
C47 Cu2 N11 C49 20.6(5) . . . . ?
N15 Cu2 N11 C49 154.9(4) . . . . ?
N13 Cu2 N11 C49 -115.1(4) . . . . ?
C47 Cu2 N11 N12 177.5(3) . . . . ?
N15 Cu2 N11 N12 -48.2(3) . . . . ?
N13 Cu2 N11 N12 41.8(3) . . . . ?
C49 N11 N12 C51 0.3(5) . . . . ?
Cu2 N11 N12 C51 -162.7(3) . . . . ?
C49 N11 N12 B2 170.3(4) . . . . ?
Cu2 N11 N12 B2 7.2(5) . . . . ?
C47 Cu2 N13 C54 1.6(5) . . . . ?
N15 Cu2 N13 C54 -135.8(4) . . . . ?
N11 Cu2 N13 C54 133.6(4) . . . . ?
C47 Cu2 N13 N14 -179.8(3) . . . . ?
N15 Cu2 N13 N14 42.8(3) . . . . ?
N11 Cu2 N13 N14 -47.9(3) . . . . ?
C54 N13 N14 C56 -0.5(4) . . . . ?
Cu2 N13 N14 C56 -179.4(3) . . . . ?
C54 N13 N14 B2 -176.9(4) . . . . ?
Cu2 N13 N14 B2 4.2(4) . . . . ?
C47 Cu2 N15 C59 1.5(5) . . . . ?
N13 Cu2 N15 C59 139.9(5) . . . . ?
N11 Cu2 N15 C59 -130.1(5) . . . . ?
C47 Cu2 N15 N16 172.6(3) . . . . ?
N13 Cu2 N15 N16 -49.0(3) . . . . ?
N11 Cu2 N15 N16 41.1(3) . . . . ?
C59 N15 N16 C61 0.0(5) . . . . ?
Cu2 N15 N16 C61 -173.7(3) . . . . ?
C59 N15 N16 B2 -179.5(4) . . . . ?
Cu2 N15 N16 B2 6.8(5) . . . . ?
C35 N9 C32 C33 -0.9(5) . . . . ?
Si2 N9 C32 C33 167.0(4) . . . . ?
C35 N9 C32 C36 179.6(4) . . . . ?
Si2 N9 C32 C36 -12.5(8) . . . . ?
N9 C32 C33 C34 -0.1(5) . . . . ?
C36 C32 C33 C34 179.4(5) . . . . ?
N9 C32 C33 C37 179.5(4) . . . . ?
C36 C32 C33 C37 -1.0(7) . . . . ?
C32 C33 C34 C35 1.1(5) . . . . ?
C37 C33 C34 C35 -178.6(4) . . . . ?
C32 C33 C34 C39 -174.5(4) . . . . ?
C37 C33 C34 C39 5.9(8) . . . . ?
C32 N9 C35 C40 -180.0(4) . . . . ?
Si2 N9 C35 C40 8.0(4) . . . . ?
C32 N9 C35 C34 1.5(5) . . . . ?
Si2 N9 C35 C34 -170.5(3) . . . . ?
C33 C34 C35 C40 -179.4(5) . . . . ?
C39 C34 C35 C40 -3.9(9) . . . . ?
C33 C34 C35 N9 -1.6(5) . . . . ?
C39 C34 C35 N9 174.0(4) . . . . ?
C34 C33 C37 C38 100.6(6) . . . . ?
C32 C33 C37 C38 -78.9(6) . . . . ?
Si2 O2 C40 C35 1.0(5) . . . . ?
Si2 O2 C40 C41 -177.7(3) . . . . ?
N9 C35 C40 O2 -6.1(5) . . . . ?
C34 C35 C40 O2 171.7(5) . . . . ?
N9 C35 C40 C41 172.4(4) . . . . ?
C34 C35 C40 C41 -9.8(9) . . . . ?
O2 C40 C41 C42 137.4(4) . . . . ?
C35 C40 C41 C42 -41.1(6) . . . . ?
O2 C40 C41 C46 -39.3(6) . . . . ?
C35 C40 C41 C46 142.2(5) . . . . ?
C46 C41 C42 C43 0.6(6) . . . . ?
C40 C41 C42 C43 -176.0(4) . . . . ?
C41 C42 C43 C44 -1.0(7) . . . . ?
C42 C43 C44 C45 -0.2(7) . . . . ?
C43 C44 C45 C46 1.6(7) . . . . ?
C44 C45 C46 C41 -1.9(7) . . . . ?
C42 C41 C46 C45 0.8(7) . . . . ?
C40 C41 C46 C45 177.5(4) . . . . ?
N12 N11 C49 C50 -0.4(5) . . . . ?
Cu2 N11 C49 C50 157.8(3) . . . . ?
N12 N11 C49 C48 176.8(4) . . . . ?
Cu2 N11 C49 C48 -25.0(6) . . . . ?
N11 C49 C50 C51 0.3(5) . . . . ?
C48 C49 C50 C51 -176.6(4) . . . . ?
C49 C50 C51 N12 -0.1(5) . . . . ?
C49 C50 C51 C52 179.1(5) . . . . ?
N11 N12 C51 C50 -0.1(5) . . . . ?
B2 N12 C51 C50 -168.5(4) . . . . ?
N11 N12 C51 C52 -179.4(4) . . . . ?
B2 N12 C51 C52 12.2(7) . . . . ?
N14 N13 C54 C55 -0.3(4) . . . . ?
Cu2 N13 C54 C55 178.4(3) . . . . ?
N14 N13 C54 C53 178.0(4) . . . . ?
Cu2 N13 C54 C53 -3.3(6) . . . . ?
N13 C54 C55 C56 0.9(5) . . . . ?
C53 C54 C55 C56 -177.2(4) . . . . ?
N13 N14 C56 C55 1.0(5) . . . . ?
B2 N14 C56 C55 176.9(4) . . . . ?
N13 N14 C56 C57 -176.6(4) . . . . ?
B2 N14 C56 C57 -0.7(7) . . . . ?
C54 C55 C56 N14 -1.1(5) . . . . ?
C54 C55 C56 C57 176.2(4) . . . . ?
N16 N15 C59 C60 -0.1(5) . . . . ?
Cu2 N15 C59 C60 171.5(3) . . . . ?
N16 N15 C59 C58 -179.4(4) . . . . ?
Cu2 N15 C59 C58 -7.8(7) . . . . ?
N15 C59 C60 C61 0.1(5) . . . . ?
C58 C59 C60 C61 179.3(5) . . . . ?
N15 N16 C61 C60 0.0(5) . . . . ?
B2 N16 C61 C60 179.5(5) . . . . ?
N15 N16 C61 C62 -178.5(4) . . . . ?
B2 N16 C61 C62 1.0(8) . . . . ?
C59 C60 C61 N16 -0.1(5) . . . . ?
C59 C60 C61 C62 178.3(5) . . . . ?
C61 N16 B2 N12 117.0(5) . . . . ?
N15 N16 B2 N12 -63.6(5) . . . . ?
C61 N16 B2 N14 -125.0(5) . . . . ?
N15 N16 B2 N14 54.5(5) . . . . ?
C51 N12 B2 N16 -138.2(4) . . . . ?
N11 N12 B2 N16 54.4(5) . . . . ?
C51 N12 B2 N14 102.3(5) . . . . ?
N11 N12 B2 N14 -65.1(5) . . . . ?
N13 N14 B2 N16 -61.6(5) . . . . ?
C56 N14 B2 N16 122.8(5) . . . . ?
N13 N14 B2 N12 58.1(5) . . . . ?
C56 N14 B2 N12 -117.4(5) . . . . ?
C69 C64 C65 C66 -0.7(9) . . . . ?
C63 C64 C65 C66 178.2(6) . . . . ?
C64 C65 C66 C67 0.9(10) . . . . ?
C65 C66 C67 C68 -0.6(10) . . . . ?
C66 C67 C68 C69 0.2(10) . . . . ?
C67 C68 C69 C64 0.1(9) . . . . ?
C65 C64 C69 C68 0.2(8) . . . . ?
C63 C64 C69 C68 -178.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_ak26706
_database_code_depnum_ccdc_archive 'CCDC 999707'
_audit_update_record             
;
2014-04-28 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H76 B2 Cu2 N16 O2 Si, 4(C7 H8)'
_chemical_formula_sum            'C90 H108 B2 Cu2 N16 O2 Si'
_chemical_formula_weight         1622.73

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   11.3293(7)
_cell_length_b                   13.7572(8)
_cell_length_c                   15.5010(10)
_cell_angle_alpha                80.946(5)
_cell_angle_beta                 74.970(5)
_cell_angle_gamma                73.416(5)
_cell_volume                     2227.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    19526
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.21


_exptl_crystal_description       piece
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             858
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8694
_exptl_absorpt_correction_T_max  0.9779
_exptl_absorpt_process_details   XShape

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23839
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         27.00
_reflns_number_total             9727
_reflns_number_gt                7163
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_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)+(0.0479P)²+0.6995P] 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         9727
_refine_ls_number_parameters     581
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.76673(3) 0.80354(2) 0.729459(18) 0.03805(9) Uani 1 1 d . . .
Si1 Si 1.0000 1.0000 0.5000 0.02894(16) Uani 1 2 d S . .
O1 O 1.06917(13) 0.87768(10) 0.45903(9) 0.0335(3) Uani 1 1 d . . .
N1 N 0.88042(16) 1.01575(12) 0.43228(11) 0.0320(4) Uani 1 1 d . A .
N2 N 0.89956(16) 0.94187(13) 0.59598(12) 0.0345(4) Uani 1 1 d . . .
N3 N 0.60992(17) 0.84982(13) 0.83323(12) 0.0387(4) Uani 1 1 d . . .
N4 N 0.56914(17) 0.77201(14) 0.88908(12) 0.0371(4) Uani 1 1 d . . .
N5 N 0.84906(17) 0.68436(14) 0.81194(12) 0.0389(4) Uani 1 1 d . . .
N6 N 0.76932(17) 0.62892(13) 0.86553(12) 0.0379(4) Uani 1 1 d . . .
N7 N 0.67862(17) 0.70605(13) 0.69562(12) 0.0357(4) Uani 1 1 d . . .
N8 N 0.61412(16) 0.65602(13) 0.76751(12) 0.0354(4) Uani 1 1 d . . .
C1 C 0.7740(2) 1.07852(17) 0.41470(16) 0.0417(5) Uani 1 1 d . A .
C2 C 0.7238(2) 1.03119(18) 0.36144(17) 0.0476(6) Uani 1 1 d D . .
C3 C 0.8025(2) 0.93591(17) 0.34709(16) 0.0423(5) Uani 1 1 d . A .
C4 C 0.9029(2) 0.92612(15) 0.39039(14) 0.0348(4) Uani 1 1 d . . .
C5 C 0.7171(3) 1.1822(2) 0.4467(2) 0.0621(8) Uani 1 1 d . . .
H5A H 0.6685 1.1765 0.5088 0.093 Uiso 1 1 calc R A .
H5B H 0.6608 1.2233 0.4085 0.093 Uiso 1 1 calc R . .
H5C H 0.7844 1.2150 0.4438 0.093 Uiso 1 1 calc R . .
C6 C 0.5987(11) 1.072(2) 0.3343(15) 0.073(3) Uani 0.596(4) 1 d PD A 1
H6A H 0.6094 1.0550 0.2726 0.088 Uiso 0.596(4) 1 calc PR A 1
H6B H 0.5743 1.1473 0.3335 0.088 Uiso 0.596(4) 1 calc PR A 1
C7 C 0.4900(5) 1.0300(5) 0.3972(5) 0.088(2) Uani 0.596(4) 1 d PD A 1
H7A H 0.5120 0.9558 0.3972 0.131 Uiso 0.596(4) 1 calc PR A 1
H7B H 0.4119 1.0598 0.3759 0.131 Uiso 0.596(4) 1 calc PR A 1
H7C H 0.4773 1.0480 0.4583 0.131 Uiso 0.596(4) 1 calc PR A 1
C6A C 0.6137(15) 1.088(4) 0.320(2) 0.073(3) Uani 0.404(4) 1 d PD A 2
H6C H 0.5510 1.1356 0.3620 0.088 Uiso 0.404(4) 1 calc PR A 2
H6D H 0.5718 1.0399 0.3073 0.088 Uiso 0.404(4) 1 calc PR A 2
C7A C 0.6646(8) 1.1491(7) 0.2317(6) 0.082(3) Uani 0.404(4) 1 d PD A 2
H7D H 0.7117 1.1930 0.2442 0.123 Uiso 0.404(4) 1 calc PR A 2
H7E H 0.5935 1.1912 0.2066 0.123 Uiso 0.404(4) 1 calc PR A 2
H7F H 0.7207 1.1015 0.1885 0.123 Uiso 0.404(4) 1 calc PR A 2
C8 C 0.7831(3) 0.8590(2) 0.2974(2) 0.0579(7) Uani 1 1 d . . .
H8A H 0.6929 0.8719 0.2993 0.087 Uiso 1 1 calc R A .
H8B H 0.8136 0.7905 0.3255 0.087 Uiso 1 1 calc R . .
H8C H 0.8301 0.8643 0.2349 0.087 Uiso 1 1 calc R . .
C9 C 1.00802(19) 0.85337(15) 0.40727(14) 0.0340(4) Uani 1 1 d . A .
C10 C 1.0564(2) 0.75037(16) 0.37569(16) 0.0398(5) Uani 1 1 d . . .
C11 C 1.0773(3) 0.7356(2) 0.28634(19) 0.0574(7) Uani 1 1 d . A .
H11 H 1.0632 0.7927 0.2436 0.069 Uiso 1 1 calc R . .
C12 C 1.1188(3) 0.6380(2) 0.2585(2) 0.0713(9) Uani 1 1 d . . .
H12 H 1.1338 0.6286 0.1968 0.086 Uiso 1 1 calc R A .
C13 C 1.1383(3) 0.5546(2) 0.3204(3) 0.0704(9) Uani 1 1 d . A .
H13 H 1.1647 0.4878 0.3016 0.085 Uiso 1 1 calc R . .
C14 C 1.1196(3) 0.5684(2) 0.4087(2) 0.0653(8) Uani 1 1 d . . .
H14 H 1.1343 0.5108 0.4510 0.078 Uiso 1 1 calc R A .
C15 C 1.0792(2) 0.66572(17) 0.4375(2) 0.0505(6) Uani 1 1 d . A .
H15 H 1.0671 0.6745 0.4991 0.061 Uiso 1 1 calc R . .
C16 C 0.8469(2) 0.89033(16) 0.64911(14) 0.0345(4) Uani 1 1 d . . .
C17 C 0.5555(3) 1.03709(19) 0.82073(18) 0.0545(6) Uani 1 1 d . . .
H17A H 0.5661 1.0772 0.8638 0.082 Uiso 1 1 calc R . .
H17B H 0.4814 1.0741 0.7967 0.082 Uiso 1 1 calc R . .
H17C H 0.6310 1.0258 0.7716 0.082 Uiso 1 1 calc R . .
C18 C 0.5370(2) 0.93686(17) 0.86662(16) 0.0427(5) Uani 1 1 d . . .
C19 C 0.4494(2) 0.91557(19) 0.94404(17) 0.0481(6) Uani 1 1 d . . .
H19 H 0.3869 0.9635 0.9808 0.058 Uiso 1 1 calc R . .
C20 C 0.4719(2) 0.81117(18) 0.95647(15) 0.0426(5) Uani 1 1 d . . .
C21 C 0.4083(3) 0.7454(2) 1.02917(19) 0.0627(7) Uani 1 1 d . . .
H21A H 0.3642 0.7093 1.0035 0.094 Uiso 1 1 calc R . .
H21B H 0.3471 0.7879 1.0744 0.094 Uiso 1 1 calc R . .
H21C H 0.4718 0.6958 1.0572 0.094 Uiso 1 1 calc R . .
C22 C 1.0741(2) 0.6827(2) 0.7798(2) 0.0563(7) Uani 1 1 d . . .
H22A H 1.1473 0.6275 0.7572 0.084 Uiso 1 1 calc R . .
H22B H 1.0948 0.7174 0.8224 0.084 Uiso 1 1 calc R . .
H22C H 1.0520 0.7315 0.7296 0.084 Uiso 1 1 calc R . .
C23 C 0.9643(2) 0.63944(18) 0.82609(15) 0.0420(5) Uani 1 1 d . . .
C24 C 0.9601(2) 0.55403(19) 0.88851(16) 0.0473(6) Uani 1 1 d . . .
H24 H 1.0291 0.5083 0.9098 0.057 Uiso 1 1 calc R . .
C25 C 0.8358(2) 0.55025(17) 0.91256(15) 0.0415(5) Uani 1 1 d . . .
C26 C 0.7753(3) 0.4779(2) 0.97933(19) 0.0588(7) Uani 1 1 d . . .
H26A H 0.7207 0.5138 1.0310 0.088 Uiso 1 1 calc R . .
H26B H 0.8409 0.4219 0.9993 0.088 Uiso 1 1 calc R . .
H26C H 0.7245 0.4506 0.9515 0.088 Uiso 1 1 calc R . .
C27 C 0.7046(3) 0.7331(2) 0.53167(17) 0.0526(6) Uani 1 1 d . . .
H27A H 0.7351 0.7910 0.5379 0.079 Uiso 1 1 calc R . .
H27B H 0.6401 0.7562 0.4962 0.079 Uiso 1 1 calc R . .
H27C H 0.7754 0.6810 0.5014 0.079 Uiso 1 1 calc R . .
C28 C 0.6487(2) 0.68928(16) 0.62251(15) 0.0375(5) Uani 1 1 d . . .
C29 C 0.5628(2) 0.62865(17) 0.64688(16) 0.0413(5) Uani 1 1 d . . .
H29 H 0.5261 0.6055 0.6080 0.050 Uiso 1 1 calc R . .
C30 C 0.5423(2) 0.60949(17) 0.73869(16) 0.0394(5) Uani 1 1 d . . .
C31 C 0.4566(3) 0.5515(2) 0.80196(19) 0.0598(7) Uani 1 1 d . . .
H31A H 0.5073 0.4920 0.8316 0.090 Uiso 1 1 calc R . .
H31B H 0.4082 0.5291 0.7685 0.090 Uiso 1 1 calc R . .
H31C H 0.3984 0.5956 0.8472 0.090 Uiso 1 1 calc R . .
B1 B 0.6281(2) 0.66122(19) 0.86336(17) 0.0372(5) Uani 1 1 d . . .
H1 H 0.576(2) 0.6095(17) 0.9129(15) 0.040(6) Uiso 1 1 d . . .
C32 C 0.5937(4) 0.2891(4) 0.6906(3) 0.0880(14) Uani 0.859(7) 1 d PD B 1
H32A H 0.6148 0.2191 0.6744 0.132 Uiso 0.859(7) 1 d PR B 1
H32B H 0.5971 0.2880 0.7533 0.132 Uiso 0.859(7) 1 d PR B 1
H32C H 0.6547 0.3245 0.6517 0.132 Uiso 0.859(7) 1 d PR B 1
C33 C 0.4627(2) 0.3439(2) 0.67872(16) 0.0679(11) Uani 0.859(7) 1 d PG B 1
C34 C 0.4465(2) 0.4072(2) 0.60111(16) 0.0735(12) Uani 0.859(7) 1 d PGD B 1
H34 H 0.5180 0.4136 0.5545 0.088 Uiso 0.859(7) 1 calc PR B 1
C35 C 0.3258(3) 0.4610(3) 0.5917(2) 0.0975(16) Uani 0.859(7) 1 d PG B 1
H35 H 0.3148 0.5043 0.5386 0.117 Uiso 0.859(7) 1 calc PR B 1
C36 C 0.2212(2) 0.4516(3) 0.6598(3) 0.114(2) Uani 0.859(7) 1 d PG B 1
H36 H 0.1387 0.4884 0.6534 0.137 Uiso 0.859(7) 1 calc PR B 1
C37 C 0.2374(2) 0.3883(3) 0.7374(2) 0.109(2) Uani 0.859(7) 1 d PG B 1
H37 H 0.1659 0.3819 0.7840 0.131 Uiso 0.859(7) 1 calc PR B 1
C38 C 0.3581(3) 0.3345(3) 0.74689(18) 0.0906(17) Uani 0.859(7) 1 d PGD B 1
H38 H 0.3692 0.2912 0.7999 0.109 Uiso 0.859(7) 1 calc PR B 1
C53 C 0.190(3) 0.475(3) 0.631(3) 0.145(12) Uani 0.141(7) 1 d PD B 2
H53A H 0.1174 0.4932 0.6809 0.218 Uiso 0.141(7) 1 d PR B 2
H53B H 0.1716 0.4322 0.5932 0.218 Uiso 0.141(7) 1 d PR B 2
H53C H 0.2066 0.5367 0.5946 0.218 Uiso 0.141(7) 1 d PR B 2
C54 C 0.305(2) 0.418(2) 0.6662(18) 0.145(12) Uani 0.141(7) 1 d PG B 2
C55 C 0.291(2) 0.370(2) 0.7528(17) 0.145(12) Uani 0.141(7) 1 d PGD B 2
H55 H 0.2090 0.3782 0.7913 0.174 Uiso 0.141(7) 1 calc PR B 2
C56 C 0.396(3) 0.310(2) 0.7831(17) 0.145(12) Uani 0.141(7) 1 d PG B 2
H56 H 0.3865 0.2777 0.8423 0.174 Uiso 0.141(7) 1 calc PR B 2
C57 C 0.516(2) 0.299(2) 0.727(2) 0.145(12) Uani 0.141(7) 1 d PG B 2
H57 H 0.5881 0.2580 0.7476 0.174 Uiso 0.141(7) 1 calc PR B 2
C58 C 0.530(2) 0.347(2) 0.640(2) 0.145(12) Uani 0.141(7) 1 d PG B 2
H58 H 0.6121 0.3387 0.6018 0.174 Uiso 0.141(7) 1 calc PR B 2
C59 C 0.425(2) 0.406(2) 0.6100(16) 0.145(12) Uani 0.141(7) 1 d PGD B 2
H59 H 0.4346 0.4392 0.5508 0.174 Uiso 0.141(7) 1 calc PR B 2
C39 C 0.2045(9) 0.2041(7) -0.0243(5) 0.098(3) Uani 0.596(4) 1 d PD A 1
H39A H 0.2715 0.1875 0.0089 0.147 Uiso 0.596(4) 1 d PR A 1
H39B H 0.1704 0.2782 -0.0311 0.147 Uiso 0.596(4) 1 d PR A 1
H39C H 0.2391 0.1786 -0.0837 0.147 Uiso 0.596(4) 1 d PR A 1
C40 C 0.1025(3) 0.1562(3) 0.0254(2) 0.0619(14) Uani 0.596(4) 1 d PGD A 1
C41 C 0.1135(4) 0.0967(4) 0.1056(3) 0.0768(18) Uani 0.596(4) 1 d PGD A 1
H41 H 0.1878 0.0850 0.1274 0.092 Uiso 0.596(4) 1 calc PR A 1
C42 C 0.0156(6) 0.0543(4) 0.1540(3) 0.108(4) Uani 0.596(4) 1 d PG A 1
H42 H 0.0230 0.0137 0.2088 0.130 Uiso 0.596(4) 1 calc PR A 1
C43 C -0.0933(5) 0.0714(5) 0.1222(4) 0.118(3) Uani 0.596(4) 1 d PG A 1
H43 H -0.1602 0.0425 0.1553 0.141 Uiso 0.596(4) 1 calc PR A 1
C44 C -0.1042(4) 0.1309(5) 0.0420(5) 0.125(4) Uani 0.596(4) 1 d PG A 1
H44 H -0.1786 0.1426 0.0203 0.150 Uiso 0.596(4) 1 calc PR A 1
C45 C -0.0063(4) 0.1733(4) -0.0064(3) 0.089(2) Uani 0.596(4) 1 d PGD A 1
H45 H -0.0138 0.2139 -0.0612 0.107 Uiso 0.596(4) 1 calc PR A 1
C46 C 0.0631(13) 0.0134(12) 0.1534(9) 0.137(7) Uani 0.404(4) 1 d PD A 2
H46A H 0.1469 -0.0081 0.1672 0.206 Uiso 0.404(4) 1 d PR A 2
H46B H 0.0426 -0.0452 0.1378 0.206 Uiso 0.404(4) 1 d PR A 2
H46C H -0.0002 0.0411 0.2059 0.206 Uiso 0.404(4) 1 d PR A 2
C47 C 0.0630(6) 0.0925(4) 0.0771(4) 0.070(2) Uani 0.404(4) 1 d PGD A 2
C48 C 0.1589(6) 0.1426(5) 0.0515(5) 0.078(3) Uani 0.404(4) 1 d PGD A 2
H48 H 0.2250 0.1255 0.0827 0.094 Uiso 0.404(4) 1 calc PR A 2
C49 C 0.1581(7) 0.2177(6) -0.0199(5) 0.113(6) Uani 0.404(4) 1 d PG A 2
H49 H 0.2237 0.2520 -0.0374 0.135 Uiso 0.404(4) 1 calc PR A 2
C50 C 0.0614(8) 0.2427(5) -0.0656(4) 0.085(3) Uani 0.404(4) 1 d PG A 2
H50 H 0.0609 0.2941 -0.1144 0.102 Uiso 0.404(4) 1 calc PR A 2
C51 C -0.0345(6) 0.1926(5) -0.0400(4) 0.080(3) Uani 0.404(4) 1 d PG A 2
H51 H -0.1006 0.2097 -0.0712 0.096 Uiso 0.404(4) 1 calc PR A 2
C52 C -0.0337(6) 0.1175(5) 0.0314(4) 0.081(3) Uani 0.404(4) 1 d PGD A 2
H52 H -0.0993 0.0832 0.0489 0.098 Uiso 0.404(4) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C16 1.835(2) . ?
Cu1 N5 2.0684(18) . ?
Cu1 N7 2.0803(17) . ?
Cu1 N3 2.0841(19) . ?
Si1 O1 1.7818(14) . ?
Si1 N2 1.8480(17) . ?
Si1 N1 1.8662(16) . ?
O1 C9 1.319(2) . ?
N1 C1 1.333(3) . ?
N1 C4 1.412(3) . ?
N2 C16 1.157(3) . ?
N3 C18 1.339(3) . ?
N3 N4 1.375(2) . ?
N4 C20 1.355(3) . ?
N4 B1 1.549(3) . ?
N5 C23 1.334(3) . ?
N5 N6 1.376(2) . ?
N6 C25 1.357(3) . ?
N6 B1 1.542(3) . ?
N7 C28 1.334(3) . ?
N7 N8 1.369(2) . ?
N8 C30 1.359(3) . ?
N8 B1 1.549(3) . ?
C1 C2 1.432(3) . ?
C1 C5 1.493(3) . ?
C2 C3 1.373(3) . ?
C2 C6 1.511(4) . ?
C2 C6A 1.511(4) . ?
C3 C4 1.429(3) . ?
C3 C8 1.496(3) . ?
C4 C9 1.373(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.55(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6A C7A 1.55(2) . ?
C6A H6C 0.9900 . ?
C6A H6D 0.9900 . ?
C7A H7D 0.9800 . ?
C7A H7E 0.9800 . ?
C7A H7F 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.478(3) . ?
C10 C11 1.381(4) . ?
C10 C15 1.395(3) . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.364(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.493(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.396(3) . ?
C19 C20 1.376(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.496(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.497(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.403(3) . ?
C24 C25 1.375(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.493(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.495(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.400(3) . ?
C29 C30 1.376(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.497(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
B1 H1 1.13(2) . ?
C32 C33 1.505(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C53 C54 1.506(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C39 C40 1.475(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.475(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?

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
C16 Cu1 N5 126.32(8) . . ?
C16 Cu1 N7 124.83(8) . . ?
N5 Cu1 N7 88.47(7) . . ?
C16 Cu1 N3 124.52(8) . . ?
N5 Cu1 N3 91.74(7) . . ?
N7 Cu1 N3 89.90(7) . . ?
O1 Si1 O1 180.00(9) 2_776 . ?
O1 Si1 N2 90.91(7) 2_776 . ?
O1 Si1 N2 89.09(7) . . ?
N2 Si1 N2 180.00(10) . 2_776 ?
N2 Si1 N1 90.25(7) . 2_776 ?
O1 Si1 N1 93.55(7) 2_776 . ?
O1 Si1 N1 86.45(7) . . ?
N2 Si1 N1 89.75(7) . . ?
N1 Si1 N1 180.000(1) 2_776 . ?
C9 O1 Si1 114.75(13) . . ?
C1 N1 C4 107.26(17) . . ?
C1 N1 Si1 142.40(15) . . ?
C4 N1 Si1 110.01(13) . . ?
C16 N2 Si1 168.33(18) . . ?
C18 N3 N4 106.68(18) . . ?
C18 N3 Cu1 138.12(15) . . ?
N4 N3 Cu1 115.07(13) . . ?
C20 N4 N3 109.66(18) . . ?
C20 N4 B1 131.12(18) . . ?
N3 N4 B1 118.97(17) . . ?
C23 N5 N6 106.71(17) . . ?
C23 N5 Cu1 137.71(15) . . ?
N6 N5 Cu1 115.46(13) . . ?
C25 N6 N5 109.68(17) . . ?
C25 N6 B1 131.02(18) . . ?
N5 N6 B1 119.30(16) . . ?
C28 N7 N8 107.30(16) . . ?
C28 N7 Cu1 137.19(14) . . ?
N8 N7 Cu1 114.41(13) . . ?
C30 N8 N7 109.35(17) . . ?
C30 N8 B1 130.61(18) . . ?
N7 N8 B1 120.02(16) . . ?
N1 C1 C2 109.78(19) . . ?
N1 C1 C5 124.3(2) . . ?
C2 C1 C5 125.9(2) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 C6 124.8(14) . . ?
C1 C2 C6 126.7(14) . . ?
C3 C2 C6A 129(2) . . ?
C1 C2 C6A 122(2) . . ?
C2 C3 C4 105.91(19) . . ?
C2 C3 C8 125.9(2) . . ?
C4 C3 C8 128.2(2) . . ?
C9 C4 N1 112.57(17) . . ?
C9 C4 C3 138.4(2) . . ?
N1 C4 C3 108.89(18) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 C7 113.8(9) . . ?
C2 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
C2 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C2 C6A C7A 108.5(11) . . ?
C2 C6A H6C 110.0 . . ?
C7A C6A H6C 110.0 . . ?
C2 C6A H6D 110.0 . . ?
C7A C6A H6D 110.0 . . ?
H6C C6A H6D 108.4 . . ?
C6A C7A H7D 109.5 . . ?
C6A C7A H7E 109.5 . . ?
H7D C7A H7E 109.5 . . ?
C6A C7A H7F 109.5 . . ?
H7D C7A H7F 109.5 . . ?
H7E C7A H7F 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C4 116.12(18) . . ?
O1 C9 C10 117.27(18) . . ?
C4 C9 C10 126.58(18) . . ?
C11 C10 C15 119.0(2) . . ?
C11 C10 C9 121.5(2) . . ?
C15 C10 C9 119.5(2) . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 119.7(3) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
N2 C16 Cu1 177.1(2) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 109.8(2) . . ?
N3 C18 C17 120.5(2) . . ?
C19 C18 C17 129.7(2) . . ?
C20 C19 C18 106.1(2) . . ?
C20 C19 H19 126.9 . . ?
C18 C19 H19 126.9 . . ?
N4 C20 C19 107.7(2) . . ?
N4 C20 C21 122.4(2) . . ?
C19 C20 C21 129.8(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C24 109.9(2) . . ?
N5 C23 C22 120.7(2) . . ?
C24 C23 C22 129.4(2) . . ?
C25 C24 C23 105.8(2) . . ?
C25 C24 H24 127.1 . . ?
C23 C24 H24 127.1 . . ?
N6 C25 C24 107.8(2) . . ?
N6 C25 C26 122.7(2) . . ?
C24 C25 C26 129.4(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 C29 109.62(19) . . ?
N7 C28 C27 120.87(19) . . ?
C29 C28 C27 129.5(2) . . ?
C30 C29 C28 105.88(19) . . ?
C30 C29 H29 127.1 . . ?
C28 C29 H29 127.1 . . ?
N8 C30 C29 107.83(19) . . ?
N8 C30 C31 122.3(2) . . ?
C29 C30 C31 129.9(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 B1 N8 109.52(18) . . ?
N6 B1 N4 109.86(17) . . ?
N8 B1 N4 108.74(18) . . ?
N6 B1 H1 109.9(11) . . ?
N8 B1 H1 110.1(11) . . ?
N4 B1 H1 108.7(12) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C32 120.0 . . ?
C38 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C54 C53 H53A 109.4 . . ?
C54 C53 H53B 110.4 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 108.6 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 120.0 . . ?
C55 C54 C53 119.88(12) . . ?
C59 C54 C53 119.88(12) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C54 120.0 . . ?
C58 C59 H59 120.0 . . ?
C54 C59 H59 120.0 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 120.0 . . ?
C41 C40 C39 120.0 . . ?
C45 C40 C39 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C46 120.0 . . ?
C52 C47 C46 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Si1 O1 C9 87.29(14) . . . . ?
N2 Si1 O1 C9 -92.71(14) 2_776 . . . ?
N1 Si1 O1 C9 177.49(14) 2_776 . . . ?
N1 Si1 O1 C9 -2.51(14) . . . . ?
O1 Si1 N1 C1 -5.3(3) 2_776 . . . ?
O1 Si1 N1 C1 174.7(3) . . . . ?
N2 Si1 N1 C1 85.6(3) . . . . ?
N2 Si1 N1 C1 -94.4(3) 2_776 . . . ?
O1 Si1 N1 C4 -177.37(13) 2_776 . . . ?
O1 Si1 N1 C4 2.63(13) . . . . ?
N2 Si1 N1 C4 -86.47(14) . . . . ?
N2 Si1 N1 C4 93.53(14) 2_776 . . . ?
O1 Si1 N2 C16 178.9(8) 2_776 . . . ?
O1 Si1 N2 C16 -1.1(8) . . . . ?
N1 Si1 N2 C16 -94.7(8) 2_776 . . . ?
N1 Si1 N2 C16 85.3(8) . . . . ?
C16 Cu1 N3 C18 -1.0(3) . . . . ?
N5 Cu1 N3 C18 136.7(2) . . . . ?
N7 Cu1 N3 C18 -134.8(2) . . . . ?
C16 Cu1 N3 N4 -176.23(13) . . . . ?
N5 Cu1 N3 N4 -38.49(14) . . . . ?
N7 Cu1 N3 N4 49.98(14) . . . . ?
C18 N3 N4 C20 -0.2(2) . . . . ?
Cu1 N3 N4 C20 176.52(14) . . . . ?
C18 N3 N4 B1 174.74(18) . . . . ?
Cu1 N3 N4 B1 -8.6(2) . . . . ?
C16 Cu1 N5 C23 -3.7(3) . . . . ?
N7 Cu1 N5 C23 129.9(2) . . . . ?
N3 Cu1 N5 C23 -140.3(2) . . . . ?
C16 Cu1 N5 N6 -178.96(14) . . . . ?
N7 Cu1 N5 N6 -45.37(15) . . . . ?
N3 Cu1 N5 N6 44.49(15) . . . . ?
C23 N5 N6 C25 0.1(2) . . . . ?
Cu1 N5 N6 C25 176.79(14) . . . . ?
C23 N5 N6 B1 -179.19(19) . . . . ?
Cu1 N5 N6 B1 -2.5(2) . . . . ?
C16 Cu1 N7 C28 -7.7(3) . . . . ?
N5 Cu1 N7 C28 -142.4(2) . . . . ?
N3 Cu1 N7 C28 125.9(2) . . . . ?
C16 Cu1 N7 N8 -173.70(13) . . . . ?
N5 Cu1 N7 N8 51.61(14) . . . . ?
N3 Cu1 N7 N8 -40.13(14) . . . . ?
C28 N7 N8 C30 -1.0(2) . . . . ?
Cu1 N7 N8 C30 169.07(14) . . . . ?
C28 N7 N8 B1 -179.59(19) . . . . ?
Cu1 N7 N8 B1 -9.5(2) . . . . ?
C4 N1 C1 C2 0.4(3) . . . . ?
Si1 N1 C1 C2 -171.83(19) . . . . ?
C4 N1 C1 C5 -179.8(2) . . . . ?
Si1 N1 C1 C5 8.0(4) . . . . ?
N1 C1 C2 C3 0.6(3) . . . . ?
C5 C1 C2 C3 -179.3(3) . . . . ?
N1 C1 C2 C6 173.9(9) . . . . ?
C5 C1 C2 C6 -6.0(9) . . . . ?
N1 C1 C2 C6A -171.4(11) . . . . ?
C5 C1 C2 C6A 8.7(12) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C6 C2 C3 C4 -174.7(9) . . . . ?
C6A C2 C3 C4 170.0(12) . . . . ?
C1 C2 C3 C8 177.7(2) . . . . ?
C6 C2 C3 C8 4.2(9) . . . . ?
C6A C2 C3 C8 -11.0(13) . . . . ?
C1 N1 C4 C9 -177.28(19) . . . . ?
Si1 N1 C4 C9 -2.3(2) . . . . ?
C1 N1 C4 C3 -1.2(2) . . . . ?
Si1 N1 C4 C3 173.78(15) . . . . ?
C2 C3 C4 C9 176.1(3) . . . . ?
C8 C3 C4 C9 -2.8(5) . . . . ?
C2 C3 C4 N1 1.5(3) . . . . ?
C8 C3 C4 N1 -177.4(2) . . . . ?
C3 C2 C6 C7 77(2) . . . . ?
C1 C2 C6 C7 -95(2) . . . . ?
C6A C2 C6 C7 -170(17) . . . . ?
C3 C2 C6A C7A -88(3) . . . . ?
C1 C2 C6A C7A 82(3) . . . . ?
C6 C2 C6A C7A -164(18) . . . . ?
Si1 O1 C9 C4 1.8(2) . . . . ?
Si1 O1 C9 C10 -176.38(15) . . . . ?
N1 C4 C9 O1 0.5(3) . . . . ?
C3 C4 C9 O1 -174.0(2) . . . . ?
N1 C4 C9 C10 178.42(19) . . . . ?
C3 C4 C9 C10 4.0(4) . . . . ?
O1 C9 C10 C11 -130.4(2) . . . . ?
C4 C9 C10 C11 51.7(3) . . . . ?
O1 C9 C10 C15 50.9(3) . . . . ?
C4 C9 C10 C15 -127.0(2) . . . . ?
C15 C10 C11 C12 0.8(4) . . . . ?
C9 C10 C11 C12 -177.9(2) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C11 C12 C13 C14 -1.6(5) . . . . ?
C12 C13 C14 C15 1.0(5) . . . . ?
C13 C14 C15 C10 0.6(4) . . . . ?
C11 C10 C15 C14 -1.4(4) . . . . ?
C9 C10 C15 C14 177.3(2) . . . . ?
N4 N3 C18 C19 0.2(2) . . . . ?
Cu1 N3 C18 C19 -175.30(17) . . . . ?
N4 N3 C18 C17 -179.2(2) . . . . ?
Cu1 N3 C18 C17 5.3(4) . . . . ?
N3 C18 C19 C20 -0.2(3) . . . . ?
C17 C18 C19 C20 179.2(2) . . . . ?
N3 N4 C20 C19 0.1(3) . . . . ?
B1 N4 C20 C19 -174.0(2) . . . . ?
N3 N4 C20 C21 -179.0(2) . . . . ?
B1 N4 C20 C21 6.9(4) . . . . ?
C18 C19 C20 N4 0.1(3) . . . . ?
C18 C19 C20 C21 179.1(3) . . . . ?
N6 N5 C23 C24 0.4(3) . . . . ?
Cu1 N5 C23 C24 -175.08(18) . . . . ?
N6 N5 C23 C22 -178.1(2) . . . . ?
Cu1 N5 C23 C22 6.3(4) . . . . ?
N5 C23 C24 C25 -0.8(3) . . . . ?
C22 C23 C24 C25 177.6(2) . . . . ?
N5 N6 C25 C24 -0.7(3) . . . . ?
B1 N6 C25 C24 178.6(2) . . . . ?
N5 N6 C25 C26 177.8(2) . . . . ?
B1 N6 C25 C26 -3.0(4) . . . . ?
C23 C24 C25 N6 0.9(3) . . . . ?
C23 C24 C25 C26 -177.4(2) . . . . ?
N8 N7 C28 C29 0.7(2) . . . . ?
Cu1 N7 C28 C29 -166.02(17) . . . . ?
N8 N7 C28 C27 -179.5(2) . . . . ?
Cu1 N7 C28 C27 13.8(4) . . . . ?
N7 C28 C29 C30 -0.1(3) . . . . ?
C27 C28 C29 C30 -179.9(2) . . . . ?
N7 N8 C30 C29 1.0(2) . . . . ?
B1 N8 C30 C29 179.3(2) . . . . ?
N7 N8 C30 C31 -177.7(2) . . . . ?
B1 N8 C30 C31 0.7(4) . . . . ?
C28 C29 C30 N8 -0.6(3) . . . . ?
C28 C29 C30 C31 178.0(3) . . . . ?
C25 N6 B1 N8 -118.2(2) . . . . ?
N5 N6 B1 N8 61.0(2) . . . . ?
C25 N6 B1 N4 122.5(2) . . . . ?
N5 N6 B1 N4 -58.4(2) . . . . ?
C30 N8 B1 N6 128.4(2) . . . . ?
N7 N8 B1 N6 -53.4(2) . . . . ?
C30 N8 B1 N4 -111.6(2) . . . . ?
N7 N8 B1 N4 66.6(2) . . . . ?
C20 N4 B1 N6 -120.9(2) . . . . ?
N3 N4 B1 N6 65.5(2) . . . . ?
C20 N4 B1 N8 119.2(2) . . . . ?
N3 N4 B1 N8 -54.4(2) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C35 -177.4(3) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C32 C33 C38 C37 177.4(3) . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C53 C54 C55 C56 174(3) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
C53 C54 C59 C58 -174(3) . . . . ?
C45 C40 C41 C42 0.0 . . . . ?
C39 C40 C41 C42 177.8(6) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C41 C40 C45 C44 0.0 . . . . ?
C39 C40 C45 C44 -177.8(6) . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C46 C47 C48 C49 -179.4(10) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
C46 C47 C52 C51 179.4(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_ak29001
_database_code_depnum_ccdc_archive 'CCDC 999708'
_audit_update_record             
;
2014-04-28 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 N4 O2 Si, 2.0(C H Cl3)'
_chemical_formula_sum            'C34 H34 Cl6 N4 O2 Si'
_chemical_formula_weight         771.44

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'
Cl Cl 0.1484 0.1585 '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
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   7.1083(6)
_cell_length_b                   10.0939(9)
_cell_length_c                   13.4480(13)
_cell_angle_alpha                92.222(7)
_cell_angle_beta                 96.813(7)
_cell_angle_gamma                100.341(7)
_cell_volume                     940.74(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    12502
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.13

_exptl_crystal_description       piece
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             398
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8289
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_process_details   XShape

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(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  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16662
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3705
_reflns_number_gt                2885
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_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)+(0.0451P)²+0.5595P] 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         3705
_refine_ls_number_parameters     245
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C17 C 0.0354(8) 0.7239(5) 0.6462(5) 0.0577(10) Uani 0.710(8) 1 d P A 1
H17 H 0.0589 0.7228 0.7210 0.069 Uiso 0.710(8) 1 calc PR A 1
Cl1 Cl -0.1949(4) 0.6328(3) 0.6049(3) 0.1003(7) Uani 0.710(8) 1 d P A 1
Cl2 Cl 0.0525(4) 0.8915(3) 0.61384(18) 0.0816(8) Uani 0.710(8) 1 d P A 1
Cl3 Cl 0.2126(6) 0.6519(3) 0.5948(2) 0.0795(6) Uani 0.710(8) 1 d P A 1
C17A C 0.0228(11) 0.7699(8) 0.645(2) 0.0577(10) Uani 0.174(5) 1 d PD B 2
H17A H 0.0491 0.7855 0.7200 0.069 Uiso 0.174(5) 1 calc PR B 2
Cl1A Cl -0.2221(11) 0.6979(10) 0.6235(7) 0.1003(7) Uani 0.174(5) 1 d PD B 2
Cl2A Cl 0.0802(15) 0.9310(8) 0.6015(10) 0.0816(8) Uani 0.174(5) 1 d PD B 2
Cl3A Cl 0.1770(14) 0.6609(10) 0.6173(8) 0.0795(6) Uani 0.174(5) 1 d PD B 2
C17B C -0.025(2) 0.6987(11) 0.651(3) 0.0577(10) Uani 0.115(7) 1 d PD C 3
H17B H 0.0002 0.6877 0.7245 0.069 Uiso 0.115(7) 1 calc PR C 3
Cl1B Cl -0.247(2) 0.6094(15) 0.6011(18) 0.1003(7) Uani 0.115(7) 1 d PD C 3
Cl2B Cl -0.020(2) 0.8648(11) 0.6268(11) 0.0816(8) Uani 0.115(7) 1 d PD C 3
Cl3B Cl 0.145(2) 0.6424(14) 0.5882(13) 0.0795(6) Uani 0.115(7) 1 d PD C 3
Si1 Si 1.0000 0.0000 1.0000 0.02960(19) Uani 1 2 d S . .
O1 O 1.21099(19) 0.11444(14) 0.97925(10) 0.0320(3) Uani 1 1 d . D .
N1 N 0.8871(2) 0.05181(16) 0.87781(12) 0.0309(4) Uani 1 1 d . D .
N2 N 1.1185(3) -0.2357(2) 0.88257(14) 0.0439(5) Uani 1 1 d . . .
C1 C 0.7325(3) 0.0169(2) 0.80839(15) 0.0337(4) Uani 1 1 d . . .
C2 C 0.7563(3) 0.0963(2) 0.72396(15) 0.0341(5) Uani 1 1 d . D .
C3 C 0.9310(3) 0.1835(2) 0.74338(15) 0.0343(5) Uani 1 1 d . . .
C4 C 1.0149(3) 0.1556(2) 0.84031(14) 0.0306(4) Uani 1 1 d . D .
C5 C 0.5634(4) -0.0896(3) 0.81905(19) 0.0525(6) Uani 0.50(3) 1 d P D 1
H5A H 0.5240 -0.0786 0.8858 0.079 Uiso 0.50(3) 1 d PR D 1
H5B H 0.5983 -0.1786 0.8106 0.079 Uiso 0.50(3) 1 d PR D 1
H5C H 0.4566 -0.0819 0.7678 0.079 Uiso 0.50(3) 1 d PR D 1
C5A C 0.5634(4) -0.0896(3) 0.81905(19) 0.0525(6) Uani 0.50(3) 1 d P D 2
H5D H 0.4550 -0.0474 0.8335 0.079 Uiso 0.50(3) 1 calc PR D 2
H5E H 0.5968 -0.1453 0.8742 0.079 Uiso 0.50(3) 1 calc PR D 2
H5F H 0.5270 -0.1464 0.7565 0.079 Uiso 0.50(3) 1 calc PR D 2
C6 C 0.6149(3) 0.0840(3) 0.62974(16) 0.0453(6) Uani 1 1 d . . .
H6A H 0.5387 -0.0089 0.6210 0.054 Uiso 1 1 calc R D .
H6B H 0.6871 0.0993 0.5714 0.054 Uiso 1 1 calc R . .
C7 C 0.4788(5) 0.1828(4) 0.6314(2) 0.0798(10) Uani 1 1 d . D .
H7A H 0.4059 0.1677 0.6887 0.120 Uiso 1 1 calc R . .
H7B H 0.3892 0.1696 0.5691 0.120 Uiso 1 1 calc R . .
H7C H 0.5529 0.2751 0.6376 0.120 Uiso 1 1 calc R . .
C8 C 1.0127(4) 0.2831(3) 0.67227(18) 0.0502(6) Uani 1 1 d . D .
H8A H 0.9725 0.2459 0.6031 0.075 Uiso 1 1 calc R . .
H8B H 1.1538 0.3010 0.6858 0.075 Uiso 1 1 calc R . .
H8C H 0.9650 0.3674 0.6816 0.075 Uiso 1 1 calc R . .
C9 C 1.1889(3) 0.18976(19) 0.90128(14) 0.0303(4) Uani 1 1 d . . .
C10 C 1.3509(3) 0.29823(19) 0.89083(14) 0.0309(4) Uani 1 1 d . D .
C11 C 1.3162(3) 0.4230(2) 0.85886(17) 0.0411(5) Uani 1 1 d . . .
H11 H 1.1878 0.4370 0.8428 0.049 Uiso 1 1 calc R D .
C12 C 1.4696(4) 0.5256(2) 0.85072(19) 0.0512(6) Uani 1 1 d . D .
H12 H 1.4459 0.6104 0.8293 0.061 Uiso 1 1 calc R . .
C13 C 1.6569(4) 0.5065(2) 0.87332(18) 0.0498(6) Uani 1 1 d . . .
H13 H 1.7615 0.5770 0.8658 0.060 Uiso 1 1 calc R D .
C14 C 1.6923(3) 0.3835(2) 0.90711(17) 0.0435(5) Uani 1 1 d . D .
H14 H 1.8211 0.3704 0.9236 0.052 Uiso 1 1 calc R . .
C15 C 1.5397(3) 0.2803(2) 0.91671(15) 0.0355(5) Uani 1 1 d . . .
H15 H 1.5640 0.1971 0.9410 0.043 Uiso 1 1 calc R D .
C16 C 1.0806(3) -0.1479(2) 0.92678(15) 0.0318(4) 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
C17 Cl1 1.743(5) . ?
C17 Cl2 1.750(4) . ?
C17 Cl3 1.758(5) . ?
C17 H17 1.0000 . ?
C17A Cl3A 1.747(8) . ?
C17A Cl2A 1.747(8) . ?
C17A Cl1A 1.747(8) . ?
C17A H17A 1.0000 . ?
C17B Cl2B 1.714(18) . ?
C17B Cl1B 1.714(18) . ?
C17B Cl3B 1.714(18) . ?
C17B H17B 1.0000 . ?
Si1 O1 1.7787(14) . ?
Si1 N1 1.8766(16) . ?
Si1 C16 1.963(2) . ?
O1 C9 1.330(2) . ?
N1 C1 1.340(3) . ?
N1 C4 1.409(3) . ?
N2 C16 1.138(3) . ?
C1 C2 1.424(3) . ?
C1 C5 1.487(3) . ?
C2 C3 1.378(3) . ?
C2 C6 1.507(3) . ?
C3 C4 1.428(3) . ?
C3 C8 1.503(3) . ?
C4 C9 1.381(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.510(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.463(3) . ?
C10 C15 1.392(3) . ?
C10 C11 1.400(3) . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?

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
Cl1 C17 Cl2 110.2(3) . . ?
Cl1 C17 Cl3 111.2(3) . . ?
Cl2 C17 Cl3 109.6(3) . . ?
Cl1 C17 H17 108.6 . . ?
Cl2 C17 H17 108.6 . . ?
Cl3 C17 H17 108.6 . . ?
Cl3A C17A Cl2A 114.4(7) . . ?
Cl3A C17A Cl1A 114.4(7) . . ?
Cl2A C17A Cl1A 114.4(7) . . ?
Cl3A C17A H17A 103.9 . . ?
Cl2A C17A H17A 103.9 . . ?
Cl1A C17A H17A 103.9 . . ?
Cl2B C17B Cl1B 107.8(15) . . ?
Cl2B C17B Cl3B 107.8(15) . . ?
Cl1B C17B Cl3B 107.8(15) . . ?
Cl2B C17B H17B 111.1 . . ?
Cl1B C17B H17B 111.1 . . ?
Cl3B C17B H17B 111.1 . . ?
O1 Si1 O1 180.0 . 2_757 ?
O1 Si1 N1 86.05(7) . . ?
O1 Si1 N1 93.95(7) 2_757 . ?
O1 Si1 N1 93.95(7) . 2_757 ?
N1 Si1 N1 180.00(5) . 2_757 ?
O1 Si1 C16 88.60(7) . 2_757 ?
N1 Si1 C16 90.80(8) . 2_757 ?
O1 Si1 C16 91.40(7) . . ?
O1 Si1 C16 88.60(7) 2_757 . ?
N1 Si1 C16 89.20(8) . . ?
N1 Si1 C16 90.80(8) 2_757 . ?
C16 Si1 C16 180.000(1) 2_757 . ?
C9 O1 Si1 115.02(12) . . ?
C1 N1 C4 107.45(16) . . ?
C1 N1 Si1 141.85(14) . . ?
C4 N1 Si1 110.36(12) . . ?
N1 C1 C2 109.77(18) . . ?
N1 C1 C5 124.43(18) . . ?
C2 C1 C5 125.80(19) . . ?
C3 C2 C1 107.99(17) . . ?
C3 C2 C6 126.65(19) . . ?
C1 C2 C6 125.35(19) . . ?
C2 C3 C4 106.22(17) . . ?
C2 C3 C8 124.94(19) . . ?
C4 C3 C8 128.8(2) . . ?
C9 C4 N1 112.40(16) . . ?
C9 C4 C3 138.55(19) . . ?
N1 C4 C3 108.57(17) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 C7 112.9(2) . . ?
C2 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C2 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C4 115.56(17) . . ?
O1 C9 C10 116.31(17) . . ?
C4 C9 C10 128.13(18) . . ?
C15 C10 C11 119.53(19) . . ?
C15 C10 C9 120.41(18) . . ?
C11 C10 C9 119.99(19) . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
N2 C16 Si1 176.76(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Si1 O1 C9 7.31(14) . . . . ?
N1 Si1 O1 C9 -172.69(14) 2_757 . . . ?
C16 Si1 O1 C9 -83.58(14) 2_757 . . . ?
C16 Si1 O1 C9 96.42(14) . . . . ?
O1 Si1 N1 C1 167.4(2) . . . . ?
O1 Si1 N1 C1 -12.6(2) 2_757 . . . ?
C16 Si1 N1 C1 -104.1(2) 2_757 . . . ?
C16 Si1 N1 C1 75.9(2) . . . . ?
O1 Si1 N1 C4 -4.62(13) . . . . ?
O1 Si1 N1 C4 175.38(13) 2_757 . . . ?
C16 Si1 N1 C4 83.93(14) 2_757 . . . ?
C16 Si1 N1 C4 -96.07(14) . . . . ?
C4 N1 C1 C2 0.4(2) . . . . ?
Si1 N1 C1 C2 -171.73(18) . . . . ?
C4 N1 C1 C5 -180.0(2) . . . . ?
Si1 N1 C1 C5 7.9(4) . . . . ?
N1 C1 C2 C3 -0.6(2) . . . . ?
C5 C1 C2 C3 179.7(2) . . . . ?
N1 C1 C2 C6 178.5(2) . . . . ?
C5 C1 C2 C6 -1.2(4) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C6 C2 C3 C4 -178.5(2) . . . . ?
C1 C2 C3 C8 178.8(2) . . . . ?
C6 C2 C3 C8 -0.3(4) . . . . ?
C1 N1 C4 C9 -173.53(17) . . . . ?
Si1 N1 C4 C9 1.3(2) . . . . ?
C1 N1 C4 C3 0.0(2) . . . . ?
Si1 N1 C4 C3 174.80(13) . . . . ?
C2 C3 C4 C9 170.6(2) . . . . ?
C8 C3 C4 C9 -7.6(4) . . . . ?
C2 C3 C4 N1 -0.4(2) . . . . ?
C8 C3 C4 N1 -178.5(2) . . . . ?
C3 C2 C6 C7 -85.8(3) . . . . ?
C1 C2 C6 C7 95.2(3) . . . . ?
Si1 O1 C9 C4 -8.5(2) . . . . ?
Si1 O1 C9 C10 171.34(13) . . . . ?
N1 C4 C9 O1 4.4(3) . . . . ?
C3 C4 C9 O1 -166.3(2) . . . . ?
N1 C4 C9 C10 -175.38(19) . . . . ?
C3 C4 C9 C10 13.9(4) . . . . ?
O1 C9 C10 C15 35.8(3) . . . . ?
C4 C9 C10 C15 -144.4(2) . . . . ?
O1 C9 C10 C11 -141.4(2) . . . . ?
C4 C9 C10 C11 38.4(3) . . . . ?
C15 C10 C11 C12 1.8(3) . . . . ?
C9 C10 C11 C12 179.0(2) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C14 -1.6(4) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C13 C14 C15 C10 1.2(3) . . . . ?
C11 C10 C15 C14 -2.5(3) . . . . ?
C9 C10 C15 C14 -179.70(19) . . . . ?


_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.047
