# 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_3
_database_code_depnum_ccdc_archive 'CCDC 977980'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H54 Cu N4 P Si2'
_chemical_formula_weight         645.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.611(4)
_cell_length_b                   20.206(8)
_cell_length_c                   20.631(6)
_cell_angle_alpha                102.042(13)
_cell_angle_beta                 89.995(9)
_cell_angle_gamma                96.848(8)
_cell_volume                     3889(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4842
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.71

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    0.688
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.190104
_exptl_absorpt_correction_T_max  0.429031
_exptl_absorpt_process_details   TWINABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9151
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.287
_diffrn_reflns_theta_max         25.593
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.587
_diffrn_measured_fraction_theta_full 0.607
_diffrn_reflns_Laue_measured_fraction_max 0.587
_diffrn_reflns_Laue_measured_fraction_full 0.607
_diffrn_reflns_point_group_measured_fraction_max 0.587
_diffrn_reflns_point_group_measured_fraction_full 0.607
_reflns_number_total             9151
_reflns_number_gt                6594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    XS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9151
_refine_ls_number_parameters     755
_refine_ls_number_restraints     273
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.1280
_refine_ls_wR_factor_ref         0.3411
_refine_ls_wR_factor_gt          0.3310
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_restrained_S_all      1.309
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu12 Cu 0.7384(2) 0.75594(9) 0.28225(7) 0.0468(6) Uani 1 1 d . U . . .
Cu11 Cu 0.6338(2) 0.75431(9) 0.78467(8) 0.0513(6) Uani 1 1 d . U . . .
P11 P 0.4738(5) 0.7621(2) 0.86798(18) 0.0480(11) Uani 1 1 d . U . . .
P12 P 0.9034(5) 0.7638(2) 0.36392(18) 0.0484(11) Uani 1 1 d . U . . .
Si22 Si 0.8365(6) 0.7166(2) 0.44760(19) 0.0590(13) Uani 1 1 d . U . . .
Si21 Si 0.5136(5) 0.7129(2) 0.9519(2) 0.0550(13) Uani 1 1 d . U . . .
Si12 Si 0.9329(5) 0.8728(2) 0.41060(19) 0.0555(12) Uani 1 1 d . U . . .
Si11 Si 0.5026(6) 0.8707(2) 0.9164(2) 0.0592(13) Uani 1 1 d . U . . .
N42 N 0.7537(13) 0.8673(6) 0.2033(5) 0.047(3) Uani 1 1 d . U . . .
N41 N 0.6654(13) 0.8665(6) 0.7086(5) 0.046(3) Uani 1 1 d . U . . .
N32 N 0.9196(13) 0.8026(6) 0.1779(5) 0.047(3) Uani 1 1 d . U . . .
C4 C 0.6044(16) 0.8928(8) 0.6584(6) 0.053(4) Uani 1 1 d . U . . .
C5 C 0.8371(16) 0.8934(6) 0.1585(6) 0.041(3) Uani 1 1 d . U . . .
C6 C 0.4463(19) 0.7649(8) 0.3692(7) 0.055(3) Uani 1 1 d . U . . .
H6 H 0.5460 0.7846 0.3805 0.066 Uiso 1 1 calc R U . . .
N11 N 0.9080(14) 0.7090(6) 0.8128(5) 0.052(2) Uani 1 1 d . U . . .
C8 C 0.4805(16) 0.8536(7) 0.6422(6) 0.045(3) Uani 1 1 d . U . . .
C9 C 0.9431(16) 0.8489(7) 0.1411(5) 0.038(3) Uani 1 1 d . U . . .
N31 N 0.4721(13) 0.8020(6) 0.6810(5) 0.047(3) Uani 1 1 d . U . . .
N22 N 0.4396(14) 0.7094(6) 0.3082(5) 0.052(2) Uani 1 1 d . U . . .
C12 C 0.9268(18) 0.7609(8) 0.8737(7) 0.053(3) Uani 1 1 d . U . . .
H12 H 0.8369 0.7811 0.8829 0.064 Uiso 1 1 calc R U . . .
C13 C 0.8253(18) 0.9501(7) 0.1280(6) 0.053(4) Uani 1 1 d . U . . .
H13 H 0.7526 0.9781 0.1388 0.064 Uiso 1 1 calc R U . . .
N21 N 0.8003(14) 0.6391(7) 0.7277(5) 0.058(3) Uani 1 1 d . U . . .
C15 C 0.6438(15) 0.9461(7) 0.6276(5) 0.045(3) Uani 1 1 d . U . . .
H15 H 0.7318 0.9732 0.6379 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8091(16) 0.8094(7) 0.2179(6) 0.050(3) Uani 1 1 d . U . . .
C17 C 1.0289(15) 0.9181(7) 0.0648(6) 0.051(4) Uani 1 1 d . U . . .
H17 H 1.0922 0.9254 0.0309 0.061 Uiso 1 1 calc R U . . .
C18 C 0.3852(19) 0.7364(9) 0.4242(7) 0.085(6) Uani 1 1 d . U . . .
H18A H 0.4361 0.6990 0.4308 0.128 Uiso 1 1 calc R U . . .
H18B H 0.2864 0.7191 0.4136 0.128 Uiso 1 1 calc R U . . .
H18C H 0.3922 0.7720 0.4647 0.128 Uiso 1 1 calc R U . . .
C20 C 0.4271(18) 0.9172(6) 0.5663(6) 0.059(4) Uani 1 1 d . U . . .
H20 H 0.3655 0.9273 0.5346 0.070 Uiso 1 1 calc R U . . .
C21 C 0.6386(17) 0.8967(8) 0.2390(7) 0.058(4) Uani 1 1 d . U . . .
H21 H 0.6139 0.8701 0.2740 0.069 Uiso 1 1 calc R U . . .
C22 C 0.3899(17) 0.8637(7) 0.5940(6) 0.056(4) Uani 1 1 d . U . . .
H22 H 0.3056 0.8341 0.5812 0.067 Uiso 1 1 calc R U . . .
C23 C 0.8109(17) 0.8914(8) 0.7396(6) 0.057(4) Uani 1 1 d . U . . .
H23 H 0.8245 0.8640 0.7738 0.068 Uiso 1 1 calc R U . . .
N12 N 0.5253(15) 0.6411(6) 0.2276(5) 0.052(3) Uani 1 1 d . U . . .
C25 C 0.5904(17) 0.8104(7) 0.7192(6) 0.047(3) Uani 1 1 d . U . . .
C27 C 0.9631(16) 0.7310(8) 0.9320(6) 0.058(3) Uani 1 1 d . U . . .
H27A H 0.9018 0.6884 0.9310 0.086 Uiso 1 1 calc R U . . .
H27B H 0.9501 0.7635 0.9734 0.086 Uiso 1 1 calc R U . . .
H27C H 1.0611 0.7218 0.9295 0.086 Uiso 1 1 calc R U . . .
C28 C 0.9928(16) 0.6625(8) 0.7854(7) 0.049(3) Uani 1 1 d . U . . .
C29 C 0.5618(17) 0.6989(7) 0.2713(6) 0.048(3) Uani 1 1 d . U . . .
C30 C 0.8232(17) 0.9667(7) 0.7761(6) 0.063(4) Uani 1 1 d . U . . .
H30A H 0.7404 0.9744 0.8031 0.094 Uiso 1 1 calc R U . . .
H30B H 0.8296 0.9960 0.7437 0.094 Uiso 1 1 calc R U . . .
H30C H 0.9076 0.9775 0.8049 0.094 Uiso 1 1 calc R U . . .
C31 C 1.0422(16) 0.8662(7) 0.0943(5) 0.045(3) Uani 1 1 d . U . . .
H31 H 1.1188 0.8405 0.0839 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3611(16) 0.7483(7) 0.6800(7) 0.054(3) Uani 1 1 d . U . . .
H32 H 0.3883 0.7237 0.7145 0.064 Uiso 1 1 calc R U . . .
C33 C 0.3597(15) 0.8213(7) 0.3570(7) 0.059(3) Uani 1 1 d . U . . .
H33A H 0.3881 0.8347 0.3155 0.089 Uiso 1 1 calc R U . . .
H33B H 0.3765 0.8610 0.3938 0.089 Uiso 1 1 calc R U . . .
H33C H 0.2598 0.8039 0.3539 0.089 Uiso 1 1 calc R U . . .
C34 C 0.3246(18) 0.6595(8) 0.2833(7) 0.053(3) Uani 1 1 d . U . . .
C35 C 0.9268(19) 0.9621(7) 0.0812(6) 0.064(5) Uani 1 1 d . U . . .
H35 H 0.9259 1.0001 0.0609 0.076 Uiso 1 1 calc R U . . .
C36 C 0.3876(19) 0.6120(8) 0.2315(7) 0.054(3) Uani 1 1 d . U . . .
C37 C 0.7635(15) 0.9114(7) 0.4295(6) 0.059(4) Uani 1 1 d . U . . .
H37A H 0.7048 0.9024 0.3890 0.088 Uiso 1 1 calc R U . . .
H37B H 0.7846 0.9607 0.4459 0.088 Uiso 1 1 calc R U . . .
H37C H 0.7135 0.8911 0.4633 0.088 Uiso 1 1 calc R U . . .
C38 C 0.6754(19) 0.9698(7) 0.2740(6) 0.065(5) Uani 1 1 d . U . . .
H38A H 0.7347 0.9719 0.3132 0.098 Uiso 1 1 calc R U . . .
H38B H 0.5893 0.9898 0.2876 0.098 Uiso 1 1 calc R U . . .
H38C H 0.7261 0.9953 0.2439 0.098 Uiso 1 1 calc R U . . .
C39 C 0.189(2) 0.6519(9) 0.3008(9) 0.075(5) Uani 1 1 d . U . . .
H39 H 0.1517 0.6814 0.3370 0.090 Uiso 1 1 calc R U . . .
C40 C 0.7324(17) 0.6315(7) 0.4110(6) 0.065(4) Uani 1 1 d . U . . .
H40A H 0.6669 0.6371 0.3767 0.098 Uiso 1 1 calc R U . . .
H40B H 0.6799 0.6143 0.4460 0.098 Uiso 1 1 calc R U . . .
H40C H 0.7965 0.5990 0.3913 0.098 Uiso 1 1 calc R U . . .
C41 C 1.0018(19) 0.7440(7) 0.1808(6) 0.058(4) Uani 1 1 d . U . . .
H41 H 0.9641 0.7188 0.2151 0.069 Uiso 1 1 calc R U . . .
C42 C 0.6371(18) 0.7599(8) 1.0155(6) 0.069(4) Uani 1 1 d . U . . .
H42A H 0.5941 0.7975 1.0428 0.104 Uiso 1 1 calc R U . . .
H42B H 0.7208 0.7783 0.9949 0.104 Uiso 1 1 calc R U . . .
H42C H 0.6637 0.7295 1.0435 0.104 Uiso 1 1 calc R U . . .
C43 C 1.0441(19) 0.8190(7) 0.8660(7) 0.067(5) Uani 1 1 d . U . . .
H43A H 1.0054 0.8504 0.8426 0.100 Uiso 1 1 calc R U . . .
H43B H 1.1208 0.7992 0.8407 0.100 Uiso 1 1 calc R U . . .
H43C H 1.0796 0.8438 0.9100 0.100 Uiso 1 1 calc R U . . .
C44 C 0.9352(17) 0.6201(8) 0.7344(7) 0.050(3) Uani 1 1 d . U . . .
C45 C 0.7857(17) 0.6953(8) 0.7784(6) 0.054(3) Uani 1 1 d . U . . .
C46 C 0.9246(16) 0.8800(9) 0.6921(7) 0.069(5) Uani 1 1 d . U . . .
H46A H 0.9118 0.8326 0.6675 0.104 Uiso 1 1 calc R U . . .
H46B H 1.0151 0.8895 0.7161 0.104 Uiso 1 1 calc R U . . .
H46C H 0.9226 0.9105 0.6609 0.104 Uiso 1 1 calc R U . . .
C47 C 0.6272(19) 0.6083(8) 0.1816(6) 0.063(4) Uani 1 1 d . U . . .
H47 H 0.7129 0.6425 0.1902 0.076 Uiso 1 1 calc R U . . .
C48 C 0.5551(15) 0.9587(7) 0.5829(6) 0.047(4) Uani 1 1 d . U . . .
H48 H 0.5790 0.9962 0.5622 0.057 Uiso 1 1 calc R U . . .
C49 C 0.6914(18) 0.9076(8) 0.9373(7) 0.079(5) Uani 1 1 d . U . . .
H49A H 0.7240 0.8918 0.9757 0.118 Uiso 1 1 calc R U . . .
H49B H 0.6984 0.9575 0.9476 0.118 Uiso 1 1 calc R U . . .
H49C H 0.7497 0.8927 0.8993 0.118 Uiso 1 1 calc R U . . .
C50 C 0.7184(15) 0.7616(7) 0.5129(6) 0.056(4) Uani 1 1 d . U . . .
H50A H 0.6508 0.7831 0.4913 0.084 Uiso 1 1 calc R U . . .
H50B H 0.7759 0.7964 0.5453 0.084 Uiso 1 1 calc R U . . .
H50C H 0.6681 0.7282 0.5355 0.084 Uiso 1 1 calc R U . . .
C51 C 0.2149(15) 0.7773(8) 0.7048(7) 0.070(5) Uani 1 1 d . U . . .
H51A H 0.2300 0.8074 0.7487 0.104 Uiso 1 1 calc R U . . .
H51B H 0.1436 0.7390 0.7073 0.104 Uiso 1 1 calc R U . . .
H51C H 0.1831 0.8029 0.6733 0.104 Uiso 1 1 calc R U . . .
C52 C 0.5655(19) 0.6237(7) 0.9135(7) 0.076(5) Uani 1 1 d . U . . .
H52A H 0.5138 0.6055 0.8714 0.114 Uiso 1 1 calc R U . . .
H52B H 0.5425 0.5930 0.9440 0.114 Uiso 1 1 calc R U . . .
H52C H 0.6664 0.6274 0.9056 0.114 Uiso 1 1 calc R U . . .
C53 C 0.4283(19) 0.9194(7) 0.8592(7) 0.072(5) Uani 1 1 d . U . . .
H53A H 0.3256 0.9119 0.8595 0.108 Uiso 1 1 calc R U . . .
H53B H 0.4603 0.9037 0.8142 0.108 Uiso 1 1 calc R U . . .
H53C H 0.4601 0.9682 0.8742 0.108 Uiso 1 1 calc R U . . .
C54 C 0.5145(17) 0.8828(8) 0.1909(7) 0.068(5) Uani 1 1 d . U . . .
H54A H 0.4927 0.8335 0.1743 0.101 Uiso 1 1 calc R U . . .
H54B H 0.5372 0.9051 0.1537 0.101 Uiso 1 1 calc R U . . .
H54C H 0.4332 0.9009 0.2137 0.101 Uiso 1 1 calc R U . . .
C55 C 1.2014(19) 0.6047(8) 0.7630(7) 0.064(4) Uani 1 1 d . U . . .
H55 H 1.2959 0.5995 0.7721 0.077 Uiso 1 1 calc R U . . .
C56 C 1.1523(18) 0.7737(8) 0.1968(7) 0.071(5) Uani 1 1 d . U . . .
H56A H 1.1570 0.8094 0.2373 0.107 Uiso 1 1 calc R U . . .
H56B H 1.1906 0.7933 0.1600 0.107 Uiso 1 1 calc R U . . .
H56C H 1.2071 0.7377 0.2036 0.107 Uiso 1 1 calc R U . . .
C57 C 1.0452(19) 0.8950(8) 0.4878(6) 0.083(5) Uani 1 1 d . U . . .
H57A H 1.1212 0.8661 0.4831 0.124 Uiso 1 1 calc R U . . .
H57B H 0.9883 0.8875 0.5257 0.124 Uiso 1 1 calc R U . . .
H57C H 1.0851 0.9430 0.4952 0.124 Uiso 1 1 calc R U . . .
C58 C 1.0270(16) 0.9241(7) 0.3530(6) 0.060(4) Uani 1 1 d . U . . .
H58A H 0.9735 0.9159 0.3110 0.090 Uiso 1 1 calc R U . . .
H58B H 1.1207 0.9103 0.3444 0.090 Uiso 1 1 calc R U . . .
H58C H 1.0353 0.9728 0.3737 0.090 Uiso 1 1 calc R U . . .
C59 C 0.3946(19) 0.8892(8) 0.9968(7) 0.085(5) Uani 1 1 d . U . . .
H59A H 0.2969 0.8917 0.9849 0.127 Uiso 1 1 calc R U . . .
H59B H 0.4342 0.9328 1.0248 0.127 Uiso 1 1 calc R U . . .
H59C H 0.3985 0.8526 1.0210 0.127 Uiso 1 1 calc R U . . .
C60 C 1.1360(16) 0.6561(8) 0.8026(7) 0.052(3) Uani 1 1 d . U . . .
H60 H 1.1838 0.6860 0.8397 0.062 Uiso 1 1 calc R U . . .
C61 C 1.127(2) 0.5608(8) 0.7095(9) 0.076(5) Uani 1 1 d . U . . .
H61 H 1.1732 0.5264 0.6828 0.091 Uiso 1 1 calc R U . . .
C63 C 0.9974(19) 0.6943(7) 0.1094(6) 0.068(5) Uani 1 1 d . U . . .
H63A H 0.9015 0.6719 0.0987 0.102 Uiso 1 1 calc R U . . .
H63B H 1.0605 0.6597 0.1098 0.102 Uiso 1 1 calc R U . . .
H63C H 1.0272 0.7207 0.0760 0.102 Uiso 1 1 calc R U . . .
C64 C 0.165(3) 0.5459(10) 0.2077(10) 0.102(7) Uani 1 1 d . U . . .
H64 H 0.1090 0.5062 0.1845 0.123 Uiso 1 1 calc R U . . .
C65 C 0.107(2) 0.5957(9) 0.2599(9) 0.084(5) Uani 1 1 d . U . . .
H65 H 0.0093 0.5897 0.2666 0.100 Uiso 1 1 calc R U . . .
C66 C 0.982(2) 0.5650(9) 0.6926(8) 0.069(4) Uani 1 1 d . U . . .
H66 H 0.9271 0.5345 0.6580 0.083 Uiso 1 1 calc R U . . .
C67 C 0.3478(17) 0.6973(7) 0.6182(6) 0.060(4) Uani 1 1 d . U . . .
H67A H 0.4405 0.6843 0.6052 0.090 Uiso 1 1 calc R U . . .
H67B H 0.3079 0.7162 0.5834 0.090 Uiso 1 1 calc R U . . .
H67C H 0.2861 0.6570 0.6245 0.090 Uiso 1 1 calc R U . . .
C68 C 0.9941(18) 0.7036(9) 0.4972(7) 0.086(5) Uani 1 1 d . U . . .
H68A H 1.0400 0.6659 0.4719 0.129 Uiso 1 1 calc R U . . .
H68B H 0.9631 0.6927 0.5394 0.129 Uiso 1 1 calc R U . . .
H68C H 1.0605 0.7454 0.5057 0.129 Uiso 1 1 calc R U . . .
C69 C 0.291(2) 0.5581(9) 0.1954(10) 0.086(6) Uani 1 1 d . U . . .
H69 H 0.3260 0.5288 0.1585 0.103 Uiso 1 1 calc R U . . .
C71 C 0.3418(16) 0.6954(9) 0.9944(7) 0.079(5) Uani 1 1 d . U . . .
H71A H 0.2655 0.6815 0.9611 0.118 Uiso 1 1 calc R U . . .
H71B H 0.3230 0.7368 1.0257 0.118 Uiso 1 1 calc R U . . .
H71C H 0.3484 0.6588 1.0185 0.118 Uiso 1 1 calc R U . . .
C72 C 0.674(2) 0.5494(10) 0.1976(9) 0.104(8) Uani 1 1 d . U . . .
H72A H 0.7722 0.5602 0.2136 0.156 Uiso 1 1 calc R U . . .
H72B H 0.6677 0.5126 0.1579 0.156 Uiso 1 1 calc R U . . .
H72C H 0.6161 0.5348 0.2322 0.156 Uiso 1 1 calc R U . . .
C73 C 0.592(2) 0.6046(10) 0.1077(7) 0.104(7) Uani 1 1 d . U . . .
H73A H 0.5436 0.6435 0.1036 0.157 Uiso 1 1 calc R U . . .
H73B H 0.5317 0.5621 0.0898 0.157 Uiso 1 1 calc R U . . .
H73C H 0.6792 0.6058 0.0829 0.157 Uiso 1 1 calc R U . . .
C62 C 0.691(2) 0.6081(8) 0.6769(8) 0.076(4) Uani 0.48(2) 1 d D U P A 1
H62 H 0.6169 0.6397 0.6854 0.091 Uiso 0.48(2) 1 calc R U P A 1
C75 C 0.626(4) 0.5431(18) 0.7059(18) 0.085(7) Uani 0.48(2) 1 d D U P A 1
H75A H 0.5494 0.5171 0.6762 0.128 Uiso 0.48(2) 1 calc R U P A 1
H75B H 0.6990 0.5140 0.7088 0.128 Uiso 0.48(2) 1 calc R U P A 1
H75C H 0.5891 0.5587 0.7500 0.128 Uiso 0.48(2) 1 calc R U P A 1
C76 C 0.727(4) 0.607(2) 0.6070(11) 0.068(7) Uani 0.48(2) 1 d D U P A 1
H76A H 0.6465 0.5851 0.5780 0.102 Uiso 0.48(2) 1 calc R U P A 1
H76B H 0.7523 0.6535 0.6010 0.102 Uiso 0.48(2) 1 calc R U P A 1
H76C H 0.8068 0.5808 0.5957 0.102 Uiso 0.48(2) 1 calc R U P A 1
C62A C 0.691(2) 0.6081(8) 0.6769(8) 0.076(4) Uani 0.52(2) 1 d D U P A 2
H62A H 0.7301 0.5650 0.6572 0.091 Uiso 0.52(2) 1 calc R U P A 2
C75A C 0.552(3) 0.577(2) 0.7065(17) 0.085(7) Uani 0.52(2) 1 d D U P A 2
H75D H 0.5766 0.5562 0.7430 0.128 Uiso 0.52(2) 1 calc R U P A 2
H75E H 0.4943 0.6137 0.7232 0.128 Uiso 0.52(2) 1 calc R U P A 2
H75F H 0.4997 0.5428 0.6719 0.128 Uiso 0.52(2) 1 calc R U P A 2
C76A C 0.716(4) 0.6448(18) 0.6227(13) 0.068(7) Uani 0.52(2) 1 d D U P A 2
H76D H 0.6456 0.6264 0.5870 0.102 Uiso 0.52(2) 1 calc R U P A 2
H76E H 0.7089 0.6934 0.6393 0.102 Uiso 0.52(2) 1 calc R U P A 2
H76F H 0.8096 0.6391 0.6055 0.102 Uiso 0.52(2) 1 calc R U P 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
Cu12 C29 1.920(15) . ?
Cu12 C16 1.952(13) . ?
Cu12 P12 2.282(5) . ?
Cu11 C45 1.980(16) . ?
Cu11 C25 2.009(13) . ?
Cu11 P11 2.300(4) . ?
P11 Si11 2.198(6) . ?
P11 Si21 2.223(5) . ?
P12 Si12 2.196(6) . ?
P12 Si22 2.201(6) . ?
Si22 C40 1.890(15) . ?
Si22 C68 1.902(15) . ?
Si22 C50 1.914(13) . ?
Si21 C42 1.802(15) . ?
Si21 C71 1.900(15) . ?
Si21 C52 1.934(14) . ?
Si12 C57 1.869(14) . ?
Si12 C37 1.894(15) . ?
Si12 C58 1.897(13) . ?
Si11 C53 1.877(14) . ?
Si11 C49 1.892(17) . ?
Si11 C59 1.949(14) . ?
N42 C5 1.371(16) . ?
N42 C16 1.429(17) . ?
N42 C21 1.446(17) . ?
N41 C25 1.326(17) . ?
N41 C4 1.416(16) . ?
N41 C23 1.522(18) . ?
N32 C9 1.323(15) . ?
N32 C16 1.348(17) . ?
N32 C41 1.510(17) . ?
C4 C8 1.350(19) . ?
C4 C15 1.375(17) . ?
C5 C13 1.432(16) . ?
C5 C9 1.435(18) . ?
C6 C18 1.467(18) . ?
C6 N22 1.498(17) . ?
C6 C33 1.549(19) . ?
C6 H6 1.0000 . ?
N11 C45 1.343(18) . ?
N11 C28 1.352(18) . ?
N11 C12 1.455(17) . ?
C8 C22 1.383(18) . ?
C8 N31 1.436(15) . ?
C9 C31 1.422(17) . ?
N31 C25 1.357(17) . ?
N31 C32 1.425(18) . ?
N22 C29 1.413(17) . ?
N22 C34 1.421(19) . ?
C12 C27 1.513(17) . ?
C12 C43 1.56(2) . ?
C12 H12 1.0000 . ?
C13 C35 1.408(19) . ?
C13 H13 0.9500 . ?
N21 C45 1.394(18) . ?
N21 C44 1.410(19) . ?
N21 C62A 1.474(19) . ?
N21 C62 1.474(19) . ?
C15 C48 1.340(17) . ?
C15 H15 0.9500 . ?
C17 C31 1.334(16) . ?
C17 C35 1.397(19) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C22 1.338(17) . ?
C20 C48 1.403(19) . ?
C20 H20 0.9500 . ?
C21 C38 1.503(18) . ?
C21 C54 1.513(19) . ?
C21 H21 1.0000 . ?
C22 H22 0.9500 . ?
C23 C46 1.47(2) . ?
C23 C30 1.541(19) . ?
C23 H23 1.0000 . ?
N12 C29 1.328(16) . ?
N12 C36 1.39(2) . ?
N12 C47 1.480(18) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C44 1.288(19) . ?
C28 C60 1.448(19) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C32 C67 1.457(18) . ?
C32 C51 1.629(19) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.36(2) . ?
C34 C36 1.46(2) . ?
C35 H35 0.9500 . ?
C36 C69 1.42(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C65 1.41(2) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C56 1.51(2) . ?
C41 C63 1.598(17) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C66 1.38(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C72 1.42(2) . ?
C47 C73 1.546(17) . ?
C47 H47 1.0000 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.39(2) . ?
C55 C61 1.40(2) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 0.9500 . ?
C61 C66 1.45(2) . ?
C61 H61 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C69 1.24(3) . ?
C64 C65 1.47(3) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C62 C76 1.48(2) . ?
C62 C75 1.61(3) . ?
C62 H62 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C62A C76A 1.47(2) . ?
C62A C75A 1.58(3) . ?
C62A H62A 1.0000 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 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
C29 Cu12 C16 123.2(6) . . ?
C29 Cu12 P12 126.3(4) . . ?
C16 Cu12 P12 110.2(5) . . ?
C45 Cu11 C25 126.2(6) . . ?
C45 Cu11 P11 122.8(4) . . ?
C25 Cu11 P11 110.9(5) . . ?
Si11 P11 Si21 101.8(2) . . ?
Si11 P11 Cu11 103.9(2) . . ?
Si21 P11 Cu11 117.3(2) . . ?
Si12 P12 Si22 102.2(2) . . ?
Si12 P12 Cu12 103.8(2) . . ?
Si22 P12 Cu12 116.1(3) . . ?
C40 Si22 C68 110.0(8) . . ?
C40 Si22 C50 105.1(6) . . ?
C68 Si22 C50 104.3(6) . . ?
C40 Si22 P12 106.8(4) . . ?
C68 Si22 P12 110.9(5) . . ?
C50 Si22 P12 119.4(5) . . ?
C42 Si21 C71 106.7(7) . . ?
C42 Si21 C52 112.1(8) . . ?
C71 Si21 C52 104.9(8) . . ?
C42 Si21 P11 116.8(6) . . ?
C71 Si21 P11 108.9(5) . . ?
C52 Si21 P11 106.8(5) . . ?
C57 Si12 C37 108.0(7) . . ?
C57 Si12 C58 104.2(7) . . ?
C37 Si12 C58 104.5(6) . . ?
C57 Si12 P12 114.6(5) . . ?
C37 Si12 P12 114.1(5) . . ?
C58 Si12 P12 110.5(5) . . ?
C53 Si11 C49 108.5(8) . . ?
C53 Si11 C59 104.9(7) . . ?
C49 Si11 C59 108.5(7) . . ?
C53 Si11 P11 108.0(5) . . ?
C49 Si11 P11 114.4(5) . . ?
C59 Si11 P11 112.1(5) . . ?
C5 N42 C16 109.4(12) . . ?
C5 N42 C21 127.6(13) . . ?
C16 N42 C21 122.5(12) . . ?
C25 N41 C4 112.2(12) . . ?
C25 N41 C23 122.2(12) . . ?
C4 N41 C23 124.8(12) . . ?
C9 N32 C16 115.3(13) . . ?
C9 N32 C41 128.0(13) . . ?
C16 N32 C41 116.7(11) . . ?
C8 C4 C15 120.1(13) . . ?
C8 C4 N41 105.4(12) . . ?
C15 C4 N41 134.4(15) . . ?
N42 C5 C13 130.8(14) . . ?
N42 C5 C9 106.6(12) . . ?
C13 C5 C9 122.5(13) . . ?
C18 C6 N22 108.8(14) . . ?
C18 C6 C33 108.8(14) . . ?
N22 C6 C33 109.4(12) . . ?
C18 C6 H6 109.9 . . ?
N22 C6 H6 109.9 . . ?
C33 C6 H6 109.9 . . ?
C45 N11 C28 108.4(13) . . ?
C45 N11 C12 121.3(14) . . ?
C28 N11 C12 129.9(14) . . ?
C4 C8 C22 122.6(13) . . ?
C4 C8 N31 106.7(12) . . ?
C22 C8 N31 130.6(14) . . ?
N32 C9 C31 138.3(14) . . ?
N32 C9 C5 105.3(12) . . ?
C31 C9 C5 116.3(12) . . ?
C25 N31 C32 123.4(11) . . ?
C25 N31 C8 109.4(12) . . ?
C32 N31 C8 127.1(12) . . ?
C29 N22 C34 112.3(11) . . ?
C29 N22 C6 119.5(13) . . ?
C34 N22 C6 128.0(13) . . ?
N11 C12 C27 111.5(13) . . ?
N11 C12 C43 110.6(11) . . ?
C27 C12 C43 109.5(13) . . ?
N11 C12 H12 108.4 . . ?
C27 C12 H12 108.4 . . ?
C43 C12 H12 108.4 . . ?
C35 C13 C5 116.7(14) . . ?
C35 C13 H13 121.6 . . ?
C5 C13 H13 121.6 . . ?
C45 N21 C44 107.9(13) . . ?
C45 N21 C62A 123.7(14) . . ?
C44 N21 C62A 128.3(14) . . ?
C45 N21 C62 123.7(14) . . ?
C44 N21 C62 128.3(14) . . ?
C48 C15 C4 118.4(14) . . ?
C48 C15 H15 120.8 . . ?
C4 C15 H15 120.8 . . ?
N32 C16 N42 103.3(11) . . ?
N32 C16 Cu12 130.0(11) . . ?
N42 C16 Cu12 126.8(11) . . ?
C31 C17 C35 123.4(14) . . ?
C31 C17 H17 118.3 . . ?
C35 C17 H17 118.3 . . ?
C6 C18 H18A 109.5 . . ?
C6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C20 C48 121.5(14) . . ?
C22 C20 H20 119.3 . . ?
C48 C20 H20 119.3 . . ?
N42 C21 C38 113.6(13) . . ?
N42 C21 C54 106.9(11) . . ?
C38 C21 C54 115.6(14) . . ?
N42 C21 H21 106.7 . . ?
C38 C21 H21 106.7 . . ?
C54 C21 H21 106.7 . . ?
C20 C22 C8 116.6(15) . . ?
C20 C22 H22 121.7 . . ?
C8 C22 H22 121.7 . . ?
C46 C23 N41 113.4(11) . . ?
C46 C23 C30 110.8(14) . . ?
N41 C23 C30 111.8(14) . . ?
C46 C23 H23 106.8 . . ?
N41 C23 H23 106.8 . . ?
C30 C23 H23 106.8 . . ?
C29 N12 C36 114.9(13) . . ?
C29 N12 C47 121.9(14) . . ?
C36 N12 C47 123.1(12) . . ?
N41 C25 N31 105.9(12) . . ?
N41 C25 Cu11 127.2(11) . . ?
N31 C25 Cu11 126.7(11) . . ?
C12 C27 H27A 109.5 . . ?
C12 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C12 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C44 C28 N11 112.4(15) . . ?
C44 C28 C60 117.4(16) . . ?
N11 C28 C60 130.2(16) . . ?
N12 C29 N22 103.9(13) . . ?
N12 C29 Cu12 128.5(12) . . ?
N22 C29 Cu12 127.5(10) . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C23 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C31 C9 120.9(14) . . ?
C17 C31 H31 119.6 . . ?
C9 C31 H31 119.6 . . ?
N31 C32 C67 113.9(13) . . ?
N31 C32 C51 111.8(12) . . ?
C67 C32 C51 114.2(13) . . ?
N31 C32 H32 105.3 . . ?
C67 C32 H32 105.3 . . ?
C51 C32 H32 105.3 . . ?
C6 C33 H33A 109.5 . . ?
C6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 N22 132.2(16) . . ?
C39 C34 C36 124.7(17) . . ?
N22 C34 C36 103.0(14) . . ?
C17 C35 C13 119.9(13) . . ?
C17 C35 H35 120.0 . . ?
C13 C35 H35 120.0 . . ?
N12 C36 C69 139.2(16) . . ?
N12 C36 C34 105.6(14) . . ?
C69 C36 C34 114.5(17) . . ?
Si12 C37 H37A 109.5 . . ?
Si12 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si12 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C38 H38A 109.5 . . ?
C21 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C21 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 C65 113.2(19) . . ?
C34 C39 H39 123.4 . . ?
C65 C39 H39 123.4 . . ?
Si22 C40 H40A 109.5 . . ?
Si22 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si22 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C56 C41 N32 107.2(12) . . ?
C56 C41 C63 107.5(14) . . ?
N32 C41 C63 109.5(11) . . ?
C56 C41 H41 110.8 . . ?
N32 C41 H41 110.8 . . ?
C63 C41 H41 110.8 . . ?
Si21 C42 H42A 109.5 . . ?
Si21 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si21 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C12 C43 H43A 109.5 . . ?
C12 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C12 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C28 C44 C66 132.0(18) . . ?
C28 C44 N21 105.5(15) . . ?
C66 C44 N21 122.4(16) . . ?
N11 C45 N21 105.7(13) . . ?
N11 C45 Cu11 126.9(12) . . ?
N21 C45 Cu11 126.0(11) . . ?
C23 C46 H46A 109.5 . . ?
C23 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C23 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C72 C47 N12 115.5(13) . . ?
C72 C47 C73 116.6(14) . . ?
N12 C47 C73 113.8(13) . . ?
C72 C47 H47 102.7 . . ?
N12 C47 H47 102.7 . . ?
C73 C47 H47 102.7 . . ?
C15 C48 C20 120.7(13) . . ?
C15 C48 H48 119.7 . . ?
C20 C48 H48 119.7 . . ?
Si11 C49 H49A 109.5 . . ?
Si11 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si11 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si22 C50 H50A 109.5 . . ?
Si22 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si22 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C32 C51 H51A 109.5 . . ?
C32 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C32 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si21 C52 H52A 109.5 . . ?
Si21 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si21 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si11 C53 H53A 109.5 . . ?
Si11 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si11 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C21 C54 H54A 109.5 . . ?
C21 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C21 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C61 119.4(17) . . ?
C60 C55 H55 120.3 . . ?
C61 C55 H55 120.3 . . ?
C41 C56 H56A 109.5 . . ?
C41 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C41 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si12 C57 H57A 109.5 . . ?
Si12 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si12 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si12 C58 H58A 109.5 . . ?
Si12 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si12 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si11 C59 H59A 109.5 . . ?
Si11 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si11 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 C28 117.9(16) . . ?
C55 C60 H60 121.0 . . ?
C28 C60 H60 121.0 . . ?
C55 C61 C66 123.6(18) . . ?
C55 C61 H61 118.2 . . ?
C66 C61 H61 118.2 . . ?
C41 C63 H63A 109.5 . . ?
C41 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C41 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 117(2) . . ?
C69 C64 H64 121.5 . . ?
C65 C64 H64 121.5 . . ?
C39 C65 C64 124(2) . . ?
C39 C65 H65 117.9 . . ?
C64 C65 H65 117.9 . . ?
C44 C66 C61 109.5(18) . . ?
C44 C66 H66 125.2 . . ?
C61 C66 H66 125.2 . . ?
C32 C67 H67A 109.5 . . ?
C32 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C32 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si22 C68 H68A 109.5 . . ?
Si22 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
Si22 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 C36 126(2) . . ?
C64 C69 H69 117.1 . . ?
C36 C69 H69 117.1 . . ?
Si21 C71 H71A 109.5 . . ?
Si21 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si21 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C47 C72 H72A 109.5 . . ?
C47 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C47 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C47 C73 H73A 109.5 . . ?
C47 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C47 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N21 C62 C76 117(2) . . ?
N21 C62 C75 100.5(17) . . ?
C76 C62 C75 125(2) . . ?
N21 C62 H62 103.9 . . ?
C76 C62 H62 103.9 . . ?
C75 C62 H62 103.9 . . ?
C62 C75 H75A 109.5 . . ?
C62 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C62 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C62 C76 H76A 109.5 . . ?
C62 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C62 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C76A C62A N21 105.5(19) . . ?
C76A C62A C75A 133(2) . . ?
N21 C62A C75A 113.3(17) . . ?
C76A C62A H62A 99.6 . . ?
N21 C62A H62A 99.6 . . ?
C75A C62A H62A 99.6 . . ?
C62A C75A H75D 109.5 . . ?
C62A C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
C62A C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C62A C76A H76D 109.5 . . ?
C62A C76A H76E 109.5 . . ?
H76D C76A H76E 109.5 . . ?
C62A C76A H76F 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 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
C25 N41 C4 C8 5.3(17) . . . . ?
C23 N41 C4 C8 175.8(13) . . . . ?
C25 N41 C4 C15 -175.9(16) . . . . ?
C23 N41 C4 C15 -5(3) . . . . ?
C16 N42 C5 C13 179.2(14) . . . . ?
C21 N42 C5 C13 -9(2) . . . . ?
C16 N42 C5 C9 3.5(14) . . . . ?
C21 N42 C5 C9 175.2(12) . . . . ?
C15 C4 C8 C22 1(2) . . . . ?
N41 C4 C8 C22 -179.7(13) . . . . ?
C15 C4 C8 N31 178.4(13) . . . . ?
N41 C4 C8 N31 -2.6(16) . . . . ?
C16 N32 C9 C31 177.7(14) . . . . ?
C41 N32 C9 C31 -2(3) . . . . ?
C16 N32 C9 C5 0.9(16) . . . . ?
C41 N32 C9 C5 -178.6(12) . . . . ?
N42 C5 C9 N32 -2.7(14) . . . . ?
C13 C5 C9 N32 -178.8(12) . . . . ?
N42 C5 C9 C31 179.7(11) . . . . ?
C13 C5 C9 C31 3.6(18) . . . . ?
C4 C8 N31 C25 -0.6(16) . . . . ?
C22 C8 N31 C25 176.1(15) . . . . ?
C4 C8 N31 C32 -178.9(14) . . . . ?
C22 C8 N31 C32 -2(2) . . . . ?
C18 C6 N22 C29 -129.1(14) . . . . ?
C33 C6 N22 C29 112.2(15) . . . . ?
C18 C6 N22 C34 45(2) . . . . ?
C33 C6 N22 C34 -73.2(17) . . . . ?
C45 N11 C12 C27 119.9(15) . . . . ?
C28 N11 C12 C27 -51(2) . . . . ?
C45 N11 C12 C43 -118.1(15) . . . . ?
C28 N11 C12 C43 70.8(18) . . . . ?
N42 C5 C13 C35 -177.4(13) . . . . ?
C9 C5 C13 C35 -2(2) . . . . ?
C8 C4 C15 C48 2(2) . . . . ?
N41 C4 C15 C48 -177.0(15) . . . . ?
C9 N32 C16 N42 1.2(16) . . . . ?
C41 N32 C16 N42 -179.2(11) . . . . ?
C9 N32 C16 Cu12 -177.9(10) . . . . ?
C41 N32 C16 Cu12 1.7(19) . . . . ?
C5 N42 C16 N32 -2.9(15) . . . . ?
C21 N42 C16 N32 -175.1(12) . . . . ?
C5 N42 C16 Cu12 176.2(10) . . . . ?
C21 N42 C16 Cu12 4.0(19) . . . . ?
C5 N42 C21 C38 -51.0(19) . . . . ?
C16 N42 C21 C38 119.7(15) . . . . ?
C5 N42 C21 C54 77.7(17) . . . . ?
C16 N42 C21 C54 -111.6(15) . . . . ?
C48 C20 C22 C8 3(2) . . . . ?
C4 C8 C22 C20 -4(2) . . . . ?
N31 C8 C22 C20 180.0(14) . . . . ?
C25 N41 C23 C46 106.1(15) . . . . ?
C4 N41 C23 C46 -64(2) . . . . ?
C25 N41 C23 C30 -127.8(14) . . . . ?
C4 N41 C23 C30 62.5(16) . . . . ?
C4 N41 C25 N31 -5.6(16) . . . . ?
C23 N41 C25 N31 -176.4(11) . . . . ?
C4 N41 C25 Cu11 179.7(10) . . . . ?
C23 N41 C25 Cu11 9(2) . . . . ?
C32 N31 C25 N41 -177.9(12) . . . . ?
C8 N31 C25 N41 3.8(15) . . . . ?
C32 N31 C25 Cu11 -3(2) . . . . ?
C8 N31 C25 Cu11 178.5(10) . . . . ?
C45 N11 C28 C44 1.4(17) . . . . ?
C12 N11 C28 C44 173.4(13) . . . . ?
C45 N11 C28 C60 177.9(14) . . . . ?
C12 N11 C28 C60 -10(2) . . . . ?
C36 N12 C29 N22 0.7(16) . . . . ?
C47 N12 C29 N22 -175.4(11) . . . . ?
C36 N12 C29 Cu12 -179.0(10) . . . . ?
C47 N12 C29 Cu12 5.0(19) . . . . ?
C34 N22 C29 N12 -4.2(16) . . . . ?
C6 N22 C29 N12 171.2(11) . . . . ?
C34 N22 C29 Cu12 175.5(9) . . . . ?
C6 N22 C29 Cu12 -9.2(18) . . . . ?
C35 C17 C31 C9 6(2) . . . . ?
N32 C9 C31 C17 178.3(15) . . . . ?
C5 C9 C31 C17 -5.1(18) . . . . ?
C25 N31 C32 C67 -110.4(15) . . . . ?
C8 N31 C32 C67 67.7(19) . . . . ?
C25 N31 C32 C51 118.2(14) . . . . ?
C8 N31 C32 C51 -63.7(17) . . . . ?
C29 N22 C34 C39 -176.3(16) . . . . ?
C6 N22 C34 C39 9(3) . . . . ?
C29 N22 C34 C36 5.8(15) . . . . ?
C6 N22 C34 C36 -169.1(13) . . . . ?
C31 C17 C35 C13 -4(2) . . . . ?
C5 C13 C35 C17 2(2) . . . . ?
C29 N12 C36 C69 171.1(19) . . . . ?
C47 N12 C36 C69 -13(3) . . . . ?
C29 N12 C36 C34 2.9(17) . . . . ?
C47 N12 C36 C34 178.8(11) . . . . ?
C39 C34 C36 N12 176.9(15) . . . . ?
N22 C34 C36 N12 -5.0(15) . . . . ?
C39 C34 C36 C69 5(2) . . . . ?
N22 C34 C36 C69 -176.6(13) . . . . ?
N22 C34 C39 C65 177.2(15) . . . . ?
C36 C34 C39 C65 -5(2) . . . . ?
C9 N32 C41 C56 55.4(17) . . . . ?
C16 N32 C41 C56 -124.1(14) . . . . ?
C9 N32 C41 C63 -60.9(19) . . . . ?
C16 N32 C41 C63 119.6(14) . . . . ?
N11 C28 C44 C66 -179.2(16) . . . . ?
C60 C28 C44 C66 4(3) . . . . ?
N11 C28 C44 N21 -0.9(17) . . . . ?
C60 C28 C44 N21 -177.9(12) . . . . ?
C45 N21 C44 C28 0.1(17) . . . . ?
C62A N21 C44 C28 179.2(14) . . . . ?
C62 N21 C44 C28 179.2(14) . . . . ?
C45 N21 C44 C66 178.6(14) . . . . ?
C62A N21 C44 C66 -2(2) . . . . ?
C62 N21 C44 C66 -2(2) . . . . ?
C28 N11 C45 N21 -1.2(15) . . . . ?
C12 N11 C45 N21 -174.1(11) . . . . ?
C28 N11 C45 Cu11 -168.4(9) . . . . ?
C12 N11 C45 Cu11 18.7(19) . . . . ?
C44 N21 C45 N11 0.7(16) . . . . ?
C62A N21 C45 N11 -178.5(12) . . . . ?
C62 N21 C45 N11 -178.5(12) . . . . ?
C44 N21 C45 Cu11 168.1(10) . . . . ?
C62A N21 C45 Cu11 -11(2) . . . . ?
C62 N21 C45 Cu11 -11(2) . . . . ?
C29 N12 C47 C72 105.0(18) . . . . ?
C36 N12 C47 C72 -71(2) . . . . ?
C29 N12 C47 C73 -116.3(16) . . . . ?
C36 N12 C47 C73 68.0(19) . . . . ?
C4 C15 C48 C20 -2(2) . . . . ?
C22 C20 C48 C15 0(2) . . . . ?
C61 C55 C60 C28 -1(2) . . . . ?
C44 C28 C60 C55 0(2) . . . . ?
N11 C28 C60 C55 -176.4(13) . . . . ?
C60 C55 C61 C66 -1(3) . . . . ?
C34 C39 C65 C64 6(3) . . . . ?
C69 C64 C65 C39 -7(3) . . . . ?
C28 C44 C66 C61 -5(3) . . . . ?
N21 C44 C66 C61 176.7(14) . . . . ?
C55 C61 C66 C44 3(2) . . . . ?
C65 C64 C69 C36 7(4) . . . . ?
N12 C36 C69 C64 -174(2) . . . . ?
C34 C36 C69 C64 -6(3) . . . . ?
C45 N21 C62 C76 120(2) . . . . ?
C44 N21 C62 C76 -59(3) . . . . ?
C45 N21 C62 C75 -101(2) . . . . ?
C44 N21 C62 C75 80(2) . . . . ?
C45 N21 C62A C76A 89(2) . . . . ?
C44 N21 C62A C76A -90(2) . . . . ?
C45 N21 C62A C75A -63(2) . . . . ?
C44 N21 C62A C75A 118(2) . . . . ?

_refine_diff_density_max         1.077
_refine_diff_density_min         -1.933
_refine_diff_density_rms         0.155




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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1403314'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H116 Cu6 O P6 Si12'
_chemical_formula_weight         1517.46
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.813(7)
_cell_length_b                   15.477(10)
_cell_length_c                   16.325(9)
_cell_angle_alpha                62.453(15)
_cell_angle_beta                 73.25(2)
_cell_angle_gamma                77.325(18)
_cell_volume                     2094(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.23
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.806
_shelx_estimated_absorpt_T_min   0.641
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46231
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.338
_diffrn_reflns_theta_max         31.213
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12781
_reflns_number_gt                8013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0908P)²+3.4812P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         12781
_refine_ls_number_parameters     334
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1833
_refine_ls_wR_factor_gt          0.1510
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.023
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.17457(6) 0.02425(4) -0.24943(3) 0.02851(13) Uani 1 1 d . . . . .
Cu2 Cu 0.20750(5) -0.22038(3) -0.03945(3) 0.02555(12) Uani 1 1 d . . . . .
Cu3 Cu 0.03706(6) -0.24290(4) 0.21012(3) 0.03050(14) Uani 1 1 d . . . . .
P1 P 0.26017(11) -0.13157(7) -0.19398(7) 0.0230(2) Uani 1 1 d . . . . .
P2 P 0.16290(11) -0.31071(7) 0.11515(7) 0.0242(2) Uani 1 1 d . . . . .
P3 P -0.09053(12) -0.18000(8) 0.30911(7) 0.0294(2) Uani 1 1 d . . . . .
Si1 Si 0.18857(13) -0.20062(10) -0.26592(9) 0.0335(3) Uani 1 1 d . . . . .
Si2 Si 0.49841(12) -0.13419(9) -0.24215(8) 0.0315(3) Uani 1 1 d . . . . .
Si3 Si 0.37826(13) -0.36868(9) 0.15152(8) 0.0329(3) Uani 1 1 d . . . . .
Si4 Si 0.05726(14) -0.43901(9) 0.14390(9) 0.0341(3) Uani 1 1 d . . . . .
Si5 Si 0.04004(16) -0.19762(11) 0.40927(10) 0.0453(3) Uani 1 1 d . . . . .
Si6 Si -0.26871(17) -0.27457(10) 0.39546(10) 0.0449(3) Uani 1 1 d . . . . .
C1 C 0.2676(13) -0.3307(6) -0.2321(9) 0.133(5) Uani 1 1 d . . . . .
H1A H 0.2512 -0.3659 -0.1630 0.199 Uiso 1 1 calc R U . . .
H1B H 0.3707 -0.3325 -0.2591 0.199 Uiso 1 1 calc R U . . .
H1C H 0.2225 -0.3620 -0.2564 0.199 Uiso 1 1 calc R U . . .
C2 C 0.2422(10) -0.1344(8) -0.3960(4) 0.101(3) Uani 1 1 d . . . . .
H2A H 0.2073 -0.1652 -0.4257 0.152 Uiso 1 1 calc R U . . .
H2B H 0.3468 -0.1371 -0.4151 0.152 Uiso 1 1 calc R U . . .
H2C H 0.2011 -0.0660 -0.4162 0.152 Uiso 1 1 calc R U . . .
C3 C -0.0076(7) -0.1998(7) -0.2285(6) 0.091(3) Uani 1 1 d . . . . .
H3A H -0.0519 -0.1320 -0.2514 0.136 Uiso 1 1 calc R U . . .
H3B H -0.0350 -0.2319 -0.1593 0.136 Uiso 1 1 calc R U . . .
H3C H -0.0403 -0.2350 -0.2549 0.136 Uiso 1 1 calc R U . . .
C4 C 0.5855(7) -0.2596(5) -0.2203(9) 0.146(6) Uani 1 1 d . . . . .
H4A H 0.6895 -0.2580 -0.2418 0.219 Uiso 1 1 calc R U . . .
H4B H 0.5512 -0.2847 -0.2552 0.219 Uiso 1 1 calc R U . . .
H4C H 0.5620 -0.3025 -0.1525 0.219 Uiso 1 1 calc R U . . .
C5 C 0.5598(8) -0.0865(9) -0.1764(6) 0.118(4) Uani 1 1 d . . . . .
H5A H 0.6640 -0.0998 -0.1849 0.177 Uiso 1 1 calc R U . . .
H5B H 0.5152 -0.1186 -0.1090 0.177 Uiso 1 1 calc R U . . .
H5C H 0.5329 -0.0157 -0.2002 0.177 Uiso 1 1 calc R U . . .
C6 C 0.5553(7) -0.0558(5) -0.3691(4) 0.0660(18) Uani 1 1 d . . . . .
H6A H 0.5037 0.0097 -0.3843 0.099 Uiso 1 1 calc R U . . .
H6B H 0.5342 -0.0844 -0.4060 0.099 Uiso 1 1 calc R U . . .
H6C H 0.6584 -0.0510 -0.3847 0.099 Uiso 1 1 calc R U . . .
C7 C 0.3673(9) -0.4549(9) 0.2769(5) 0.132(5) Uani 1 1 d . . . . .
H7A H 0.3290 -0.5144 0.2898 0.198 Uiso 1 1 calc R U . . .
H7B H 0.3041 -0.4242 0.3169 0.198 Uiso 1 1 calc R U . . .
H7C H 0.4630 -0.4719 0.2907 0.198 Uiso 1 1 calc R U . . .
C8 C 0.4908(7) -0.4308(7) 0.0782(6) 0.090(3) Uani 1 1 d . . . . .
H8A H 0.5860 -0.4516 0.0929 0.135 Uiso 1 1 calc R U . . .
H8B H 0.4995 -0.3856 0.0111 0.135 Uiso 1 1 calc R U . . .
H8C H 0.4467 -0.4883 0.0917 0.135 Uiso 1 1 calc R U . . .
C9 C 0.4626(8) -0.2615(5) 0.1280(8) 0.095(3) Uani 1 1 d . . . . .
H9A H 0.3999 -0.2265 0.1641 0.143 Uiso 1 1 calc R U . . .
H9B H 0.4778 -0.2176 0.0603 0.143 Uiso 1 1 calc R U . . .
H9C H 0.5548 -0.2836 0.1471 0.143 Uiso 1 1 calc R U . . .
C10 C 0.0446(14) -0.5318(6) 0.2691(5) 0.130(5) Uani 1 1 d . . . . .
H10A H 0.0015 -0.4998 0.3115 0.195 Uiso 1 1 calc R U . . .
H10B H 0.1406 -0.5625 0.2792 0.195 Uiso 1 1 calc R U . . .
H10C H -0.0149 -0.5820 0.2824 0.195 Uiso 1 1 calc R U . . .
C11 C -0.1233(8) -0.3927(6) 0.1214(9) 0.121(4) Uani 1 1 d . . . . .
H11A H -0.1169 -0.3438 0.0556 0.182 Uiso 1 1 calc R U . . .
H11B H -0.1770 -0.3625 0.1639 0.182 Uiso 1 1 calc R U . . .
H11C H -0.1726 -0.4471 0.1325 0.182 Uiso 1 1 calc R U . . .
C12 C 0.1555(8) -0.5008(6) 0.0678(6) 0.077(2) Uani 1 1 d . . . . .
H12A H 0.0974 -0.5485 0.0742 0.116 Uiso 1 1 calc R U . . .
H12B H 0.2456 -0.5347 0.0871 0.116 Uiso 1 1 calc R U . . .
H12C H 0.1758 -0.4522 0.0018 0.116 Uiso 1 1 calc R U . . .
C13 C -0.0750(9) -0.1754(10) 0.5105(7) 0.136(5) Uani 1 1 d . . . . .
H13A H -0.0364 -0.2171 0.5673 0.204 Uiso 1 1 calc R U . . .
H13B H -0.1721 -0.1907 0.5212 0.204 Uiso 1 1 calc R U . . .
H13C H -0.0775 -0.1064 0.4969 0.204 Uiso 1 1 calc R U . . .
C14 C 0.1308(14) -0.3224(7) 0.4607(8) 0.142(5) Uani 1 1 d . . . . .
H14A H 0.1966 -0.3374 0.4099 0.213 Uiso 1 1 calc R U . . .
H14B H 0.0593 -0.3697 0.4947 0.213 Uiso 1 1 calc R U . . .
H14C H 0.1845 -0.3264 0.5046 0.213 Uiso 1 1 calc R U . . .
C15 C 0.1782(12) -0.1129(8) 0.3427(7) 0.136(5) Uani 1 1 d . . . . .
H15A H 0.2440 -0.1247 0.3828 0.204 Uiso 1 1 calc R U . . .
H15B H 0.1332 -0.0453 0.3230 0.204 Uiso 1 1 calc R U . . .
H15C H 0.2314 -0.1233 0.2866 0.204 Uiso 1 1 calc R U . . .
C16 C -0.3821(14) -0.2566(12) 0.3158(8) 0.192(8) Uani 1 1 d . . . . .
H16A H -0.4552 -0.3026 0.3499 0.287 Uiso 1 1 calc R U . . .
H16B H -0.3231 -0.2682 0.2615 0.287 Uiso 1 1 calc R U . . .
H16C H -0.4285 -0.1893 0.2937 0.287 Uiso 1 1 calc R U . . .
C17 C -0.1981(11) -0.4053(5) 0.4519(8) 0.128(4) Uani 1 1 d . . . . .
H17A H -0.1202 -0.4109 0.4810 0.192 Uiso 1 1 calc R U . . .
H17B H -0.1621 -0.4308 0.4039 0.192 Uiso 1 1 calc R U . . .
H17C H -0.2749 -0.4432 0.5007 0.192 Uiso 1 1 calc R U . . .
C18 C -0.3856(11) -0.2432(7) 0.4903(7) 0.134(5) Uani 1 1 d . . . . .
H18A H -0.4545 -0.2918 0.5291 0.202 Uiso 1 1 calc R U . . .
H18B H -0.4370 -0.1781 0.4625 0.202 Uiso 1 1 calc R U . . .
H18C H -0.3275 -0.2428 0.5300 0.202 Uiso 1 1 calc R U . . .
O1S O 0.7896(18) -0.1154(12) 0.0636(9) 0.127(4) Uani 0.5 1 d D U P . .
C1S C 0.8380(17) -0.1227(10) -0.0256(10) 0.070(3) Uani 0.5 1 d D U P . .
H1S1 H 0.9309 -0.1638 -0.0257 0.084 Uiso 0.5 1 calc R U P . .
H1S2 H 0.7684 -0.1562 -0.0314 0.084 Uiso 0.5 1 calc R U P . .
C2S C 0.8531(14) -0.0391(9) -0.0983(10) 0.065(3) Uani 0.5 1 d D U P . .
H2S1 H 0.9510 -0.0215 -0.1123 0.078 Uiso 0.5 1 calc R U P . .
H2S2 H 0.8409 -0.0441 -0.1540 0.078 Uiso 0.5 1 calc R U P . .
C3S C 0.7630(17) 0.0276(11) -0.0841(11) 0.078(4) Uani 0.5 1 d D U P . .
H3S1 H 0.6750 0.0323 -0.1046 0.094 Uiso 0.5 1 calc R U P . .
H3S2 H 0.8032 0.0915 -0.1210 0.094 Uiso 0.5 1 calc R U P . .
C4S C 0.733(3) 0.0058(15) 0.0059(12) 0.120(7) Uani 0.5 1 d D U P . .
H4S1 H 0.6290 0.0180 0.0285 0.145 Uiso 0.5 1 calc R U P . .
H4S2 H 0.7830 0.0466 0.0180 0.145 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P3 2.2042(17) 2 ?
Cu1 P1 2.2070(17) . ?
Cu2 P1 2.2075(16) . ?
Cu2 P2 2.2100(16) . ?
Cu3 P2 2.2050(14) . ?
Cu3 P3 2.2093(15) . ?
P1 Si1 2.2317(18) . ?
P1 Si2 2.239(2) . ?
P2 Si4 2.236(2) . ?
P2 Si3 2.241(2) . ?
P3 Cu1 2.2042(17) 2 ?
P3 Si6 2.232(2) . ?
P3 Si5 2.243(2) . ?
Si1 C3 1.843(6) . ?
Si1 C2 1.848(6) . ?
Si1 C1 1.869(8) . ?
Si2 C5 1.832(7) . ?
Si2 C6 1.839(6) . ?
Si2 C4 1.853(7) . ?
Si3 C7 1.842(7) . ?
Si3 C9 1.847(7) . ?
Si3 C8 1.848(6) . ?
Si4 C11 1.834(7) . ?
Si4 C12 1.841(6) . ?
Si4 C10 1.863(7) . ?
Si5 C15 1.831(8) . ?
Si5 C14 1.845(8) . ?
Si5 C13 1.846(7) . ?
Si6 C16 1.835(10) . ?
Si6 C18 1.838(7) . ?
Si6 C17 1.858(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O1S C1S 1.445(17) . ?
O1S C4S 1.71(2) . ?
C1S C2S 1.291(17) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.265(16) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.30(2) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?

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
P3 Cu1 P1 178.27(4) 2 . ?
P1 Cu2 P2 177.98(4) . . ?
P2 Cu3 P3 178.05(5) . . ?
Cu1 P1 Cu2 117.79(5) . . ?
Cu1 P1 Si1 107.65(7) . . ?
Cu2 P1 Si1 109.37(7) . . ?
Cu1 P1 Si2 106.27(6) . . ?
Cu2 P1 Si2 108.48(6) . . ?
Si1 P1 Si2 106.74(7) . . ?
Cu3 P2 Cu2 119.41(6) . . ?
Cu3 P2 Si4 108.98(7) . . ?
Cu2 P2 Si4 107.53(6) . . ?
Cu3 P2 Si3 107.95(6) . . ?
Cu2 P2 Si3 105.19(6) . . ?
Si4 P2 Si3 107.17(7) . . ?
Cu1 P3 Cu3 118.14(6) 2 . ?
Cu1 P3 Si6 110.62(8) 2 . ?
Cu3 P3 Si6 105.15(7) . . ?
Cu1 P3 Si5 106.24(7) 2 . ?
Cu3 P3 Si5 109.57(7) . . ?
Si6 P3 Si5 106.62(8) . . ?
C3 Si1 C2 110.3(4) . . ?
C3 Si1 C1 108.0(5) . . ?
C2 Si1 C1 107.5(5) . . ?
C3 Si1 P1 108.3(2) . . ?
C2 Si1 P1 111.2(2) . . ?
C1 Si1 P1 111.5(3) . . ?
C5 Si2 C6 107.9(4) . . ?
C5 Si2 C4 110.1(6) . . ?
C6 Si2 C4 107.4(5) . . ?
C5 Si2 P1 107.1(2) . . ?
C6 Si2 P1 112.5(2) . . ?
C4 Si2 P1 111.8(2) . . ?
C7 Si3 C9 108.2(5) . . ?
C7 Si3 C8 108.3(5) . . ?
C9 Si3 C8 109.7(4) . . ?
C7 Si3 P2 112.8(3) . . ?
C9 Si3 P2 106.3(2) . . ?
C8 Si3 P2 111.5(2) . . ?
C11 Si4 C12 109.5(4) . . ?
C11 Si4 C10 109.3(6) . . ?
C12 Si4 C10 107.4(5) . . ?
C11 Si4 P2 107.2(2) . . ?
C12 Si4 P2 112.1(2) . . ?
C10 Si4 P2 111.2(3) . . ?
C15 Si5 C14 107.7(6) . . ?
C15 Si5 C13 112.0(6) . . ?
C14 Si5 C13 105.8(6) . . ?
C15 Si5 P3 107.8(3) . . ?
C14 Si5 P3 112.8(4) . . ?
C13 Si5 P3 110.6(3) . . ?
C16 Si6 C18 106.4(7) . . ?
C16 Si6 C17 110.9(7) . . ?
C18 Si6 C17 107.1(5) . . ?
C16 Si6 P3 107.3(3) . . ?
C18 Si6 P3 114.2(3) . . ?
C17 Si6 P3 110.9(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1S O1S C4S 90.2(11) . . ?
C2S C1S O1S 113.6(13) . . ?
C2S C1S H1S1 108.8 . . ?
O1S C1S H1S1 108.8 . . ?
C2S C1S H1S2 108.8 . . ?
O1S C1S H1S2 108.8 . . ?
H1S1 C1S H1S2 107.7 . . ?
C3S C2S C1S 111.5(15) . . ?
C3S C2S H2S1 109.3 . . ?
C1S C2S H2S1 109.3 . . ?
C3S C2S H2S2 109.3 . . ?
C1S C2S H2S2 109.3 . . ?
H2S1 C2S H2S2 108.0 . . ?
C2S C3S C4S 108.5(16) . . ?
C2S C3S H3S1 110.0 . . ?
C4S C3S H3S1 110.0 . . ?
C2S C3S H3S2 110.0 . . ?
C4S C3S H3S2 110.0 . . ?
H3S1 C3S H3S2 108.4 . . ?
C3S C4S O1S 107.3(14) . . ?
C3S C4S H4S1 110.2 . . ?
O1S C4S H4S1 110.2 . . ?
C3S C4S H4S2 110.2 . . ?
O1S C4S H4S2 110.2 . . ?
H4S1 C4S H4S2 108.5 . . ?

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
C4S O1S C1S C2S 17.8(17) . . . . ?
O1S C1S C2S C3S -33(2) . . . . ?
C1S C2S C3S C4S 30(2) . . . . ?
C2S C3S C4S O1S -17(2) . . . . ?
C1S O1S C4S C3S -1(2) . . . . ?

_refine_diff_density_max         1.969
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.140

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1403315'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H116 Ag6 O P6 Si12'
_chemical_formula_weight         1783.44

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.836(2)
_cell_length_b                   15.683(3)
_cell_length_c                   16.709(3)
_cell_angle_alpha                63.81(3)
_cell_angle_beta                 74.78(3)
_cell_angle_gamma                79.34(3)
_cell_volume                     2224.6(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9772
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.587
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7815
_exptl_absorpt_correction_T_max  0.9763
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18731
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.691
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10063
_reflns_number_gt                7163
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        ?
_computing_structure_solution    XS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0839P)²+1.0043P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10063
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.19193(4) 0.02773(3) -0.26114(3) 0.03806(12) Uani 1 1 d . . . . .
Ag2 Ag 0.22616(4) -0.22924(3) -0.04004(3) 0.03569(12) Uani 1 1 d . . . . .
Ag3 Ag 0.04300(4) -0.25469(3) 0.22142(3) 0.03883(12) Uani 1 1 d . . . . .
P1 P 0.28352(14) -0.13596(9) -0.20196(9) 0.0334(3) Uani 1 1 d . . . . .
P2 P 0.18029(14) -0.32577(9) 0.12191(9) 0.0331(3) Uani 1 1 d . . . . .
P3 P -0.09866(15) -0.19032(9) 0.32548(10) 0.0375(3) Uani 1 1 d . . . . .
Si1 Si 0.20471(16) -0.20473(11) -0.27199(11) 0.0409(3) Uani 1 1 d . . . . .
Si2 Si 0.52015(15) -0.13583(11) -0.24608(11) 0.0404(4) Uani 1 1 d . . . . .
Si3 Si 0.39647(16) -0.37549(11) 0.15429(11) 0.0401(3) Uani 1 1 d . . . . .
Si4 Si 0.06733(16) -0.45136(10) 0.15010(11) 0.0398(3) Uani 1 1 d . . . . .
Si5 Si 0.03687(18) -0.19736(12) 0.41796(12) 0.0487(4) Uani 1 1 d . . . . .
Si6 Si -0.27606(19) -0.28602(12) 0.40820(12) 0.0522(4) Uani 1 1 d . . . . .
C1 C 0.2732(9) -0.3343(5) -0.2356(6) 0.083(3) Uani 1 1 d . . . . .
H1A H 0.2302 -0.3639 -0.2629 0.125 Uiso 1 1 calc R U . . .
H1B H 0.2487 -0.3675 -0.1691 0.125 Uiso 1 1 calc R U . . .
H1C H 0.3761 -0.3389 -0.2560 0.125 Uiso 1 1 calc R U . . .
C2 C 0.2576(9) -0.1408(6) -0.3996(5) 0.078(2) Uani 1 1 d . . . . .
H2A H 0.2238 -0.1733 -0.4283 0.118 Uiso 1 1 calc R U . . .
H2B H 0.3608 -0.1409 -0.4176 0.118 Uiso 1 1 calc R U . . .
H2C H 0.2156 -0.0749 -0.4193 0.118 Uiso 1 1 calc R U . . .
C3 C 0.0085(7) -0.1975(6) -0.2372(6) 0.074(2) Uani 1 1 d . . . . .
H3A H -0.0304 -0.2282 -0.2653 0.111 Uiso 1 1 calc R U . . .
H3B H -0.0283 -0.1304 -0.2573 0.111 Uiso 1 1 calc R U . . .
H3C H -0.0191 -0.2300 -0.1707 0.111 Uiso 1 1 calc R U . . .
C4 C 0.6050(7) -0.2592(5) -0.2274(6) 0.084(3) Uani 1 1 d . . . . .
H4A H 0.7080 -0.2582 -0.2407 0.126 Uiso 1 1 calc R U . . .
H4B H 0.5782 -0.2803 -0.2678 0.126 Uiso 1 1 calc R U . . .
H4C H 0.5731 -0.3031 -0.1638 0.126 Uiso 1 1 calc R U . . .
C5 C 0.5803(7) -0.0935(6) -0.1743(5) 0.075(2) Uani 1 1 d . . . . .
H5A H 0.6822 -0.0869 -0.1946 0.113 Uiso 1 1 calc R U . . .
H5B H 0.5599 -0.1396 -0.1105 0.113 Uiso 1 1 calc R U . . .
H5C H 0.5304 -0.0315 -0.1799 0.113 Uiso 1 1 calc R U . . .
C6 C 0.5754(7) -0.0518(5) -0.3692(5) 0.0640(18) Uani 1 1 d . . . . .
H6A H 0.6785 -0.0512 -0.3854 0.096 Uiso 1 1 calc R U . . .
H6B H 0.5324 0.0125 -0.3784 0.096 Uiso 1 1 calc R U . . .
H6C H 0.5439 -0.0732 -0.4079 0.096 Uiso 1 1 calc R U . . .
C7 C 0.3925(9) -0.4577(6) 0.2792(5) 0.084(2) Uani 1 1 d . . . . .
H7A H 0.4880 -0.4688 0.2912 0.126 Uiso 1 1 calc R U . . .
H7B H 0.3584 -0.5187 0.2932 0.126 Uiso 1 1 calc R U . . .
H7C H 0.3291 -0.4281 0.3175 0.126 Uiso 1 1 calc R U . . .
C8 C 0.5063(7) -0.4359(6) 0.0803(6) 0.077(2) Uani 1 1 d . . . . .
H8A H 0.6014 -0.4545 0.0936 0.115 Uiso 1 1 calc R U . . .
H8B H 0.5127 -0.3918 0.0160 0.115 Uiso 1 1 calc R U . . .
H8C H 0.4620 -0.4927 0.0927 0.115 Uiso 1 1 calc R U . . .
C9 C 0.4832(7) -0.2659(5) 0.1249(6) 0.074(2) Uani 1 1 d . . . . .
H9A H 0.5778 -0.2841 0.1389 0.111 Uiso 1 1 calc R U . . .
H9B H 0.4264 -0.2313 0.1605 0.111 Uiso 1 1 calc R U . . .
H9C H 0.4908 -0.2249 0.0598 0.111 Uiso 1 1 calc R U . . .
C10 C 0.0647(9) -0.5451(5) 0.2715(5) 0.070(2) Uani 1 1 d . . . . .
H10A H 0.0011 -0.5935 0.2859 0.105 Uiso 1 1 calc R U . . .
H10B H 0.0312 -0.5147 0.3141 0.105 Uiso 1 1 calc R U . . .
H10C H 0.1603 -0.5754 0.2771 0.105 Uiso 1 1 calc R U . . .
C11 C -0.1182(7) -0.4050(5) 0.1370(6) 0.077(2) Uani 1 1 d . . . . .
H11A H -0.1710 -0.4570 0.1464 0.115 Uiso 1 1 calc R U . . .
H11B H -0.1177 -0.3547 0.0755 0.115 Uiso 1 1 calc R U . . .
H11C H -0.1633 -0.3790 0.1821 0.115 Uiso 1 1 calc R U . . .
C12 C 0.1531(8) -0.5068(5) 0.0679(5) 0.0668(19) Uani 1 1 d . . . . .
H12A H 0.0972 -0.5578 0.0782 0.100 Uiso 1 1 calc R U . . .
H12B H 0.2488 -0.5335 0.0772 0.100 Uiso 1 1 calc R U . . .
H12C H 0.1578 -0.4582 0.0053 0.100 Uiso 1 1 calc R U . . .
C13 C -0.0714(10) -0.1612(9) 0.5107(8) 0.130(5) Uani 1 1 d . . . . .
H13A H -0.0084 -0.1539 0.5436 0.196 Uiso 1 1 calc R U . . .
H13B H -0.1357 -0.2104 0.5531 0.196 Uiso 1 1 calc R U . . .
H13C H -0.1264 -0.1006 0.4837 0.196 Uiso 1 1 calc R U . . .
C14 C 0.1266(9) -0.3165(6) 0.4693(6) 0.092(3) Uani 1 1 d . . . . .
H14A H 0.1950 -0.3138 0.5014 0.138 Uiso 1 1 calc R U . . .
H14B H 0.1761 -0.3377 0.4214 0.138 Uiso 1 1 calc R U . . .
H14C H 0.0566 -0.3613 0.5125 0.138 Uiso 1 1 calc R U . . .
C15 C 0.1758(10) -0.1150(7) 0.3450(6) 0.115(4) Uani 1 1 d . . . . .
H15A H 0.2422 -0.1188 0.3814 0.172 Uiso 1 1 calc R U . . .
H15B H 0.1323 -0.0497 0.3200 0.172 Uiso 1 1 calc R U . . .
H15C H 0.2265 -0.1328 0.2950 0.172 Uiso 1 1 calc R U . . .
C16 C -0.3973(11) -0.2616(9) 0.3311(7) 0.132(5) Uani 1 1 d . . . . .
H16A H -0.4926 -0.2773 0.3672 0.198 Uiso 1 1 calc R U . . .
H16B H -0.3640 -0.3006 0.2963 0.198 Uiso 1 1 calc R U . . .
H16C H -0.3993 -0.1940 0.2891 0.198 Uiso 1 1 calc R U . . .
C17 C -0.2086(10) -0.4140(5) 0.4497(7) 0.113(4) Uani 1 1 d . . . . .
H17A H -0.2838 -0.4533 0.4947 0.169 Uiso 1 1 calc R U . . .
H17B H -0.1282 -0.4238 0.4780 0.169 Uiso 1 1 calc R U . . .
H17C H -0.1783 -0.4322 0.3982 0.169 Uiso 1 1 calc R U . . .
C18 C -0.3806(10) -0.2611(7) 0.5093(7) 0.110(4) Uani 1 1 d . . . . .
H18A H -0.4649 -0.2970 0.5367 0.165 Uiso 1 1 calc R U . . .
H18B H -0.4092 -0.1928 0.4890 0.165 Uiso 1 1 calc R U . . .
H18C H -0.3218 -0.2806 0.5546 0.165 Uiso 1 1 calc R U . . .
O1S O -0.1442(17) -0.1245(11) -0.0203(12) 0.044(5) Uiso 0.232(9) 1 d . . P A 1
C1S C -0.132(3) -0.0360(17) -0.0998(19) 0.038(4) Uiso 0.232(9) 1 d . . P A 1
H1S1 H -0.0312 -0.0232 -0.1260 0.046 Uiso 0.232(9) 1 calc R U P A 1
H1S2 H -0.1740 -0.0380 -0.1465 0.046 Uiso 0.232(9) 1 calc R U P A 1
C2S C -0.193(4) 0.023(3) -0.076(2) 0.057(5) Uiso 0.232(9) 1 d . . P A 1
H2S1 H -0.2620 0.0621 -0.1143 0.069 Uiso 0.232(9) 1 calc R U P A 1
H2S2 H -0.1261 0.0654 -0.0793 0.069 Uiso 0.232(9) 1 calc R U P A 1
C3S C -0.293(4) -0.049(2) 0.056(2) 0.052(4) Uiso 0.232(9) 1 d . . P A 1
H3S1 H -0.2905 -0.0183 0.0961 0.062 Uiso 0.232(9) 1 calc R U P A 1
H3S2 H -0.3913 -0.0606 0.0613 0.062 Uiso 0.232(9) 1 calc R U P A 1
C4S C -0.198(3) -0.131(2) 0.069(2) 0.049(4) Uiso 0.232(9) 1 d . . P A 1
H4S1 H -0.1217 -0.1310 0.0971 0.059 Uiso 0.232(9) 1 calc R U P A 1
H4S2 H -0.2478 -0.1900 0.1072 0.059 Uiso 0.232(9) 1 calc R U P A 1
O1S' O -0.2769(17) 0.0194(12) 0.0013(13) 0.058(5) Uiso 0.268(9) 1 d . . P A 2
C1S' C -0.171(3) -0.1130(19) 0.0413(18) 0.049(4) Uiso 0.268(9) 1 d . . P A 2
H1S3 H -0.2046 -0.1710 0.0457 0.059 Uiso 0.268(9) 1 calc R U P A 2
H1S4 H -0.0928 -0.1317 0.0743 0.059 Uiso 0.268(9) 1 calc R U P A 2
C2S' C -0.265(3) -0.068(2) 0.070(2) 0.052(4) Uiso 0.268(9) 1 d . . P A 2
H2S3 H -0.2438 -0.0618 0.1225 0.062 Uiso 0.268(9) 1 calc R U P A 2
H2S4 H -0.3546 -0.0988 0.0915 0.062 Uiso 0.268(9) 1 calc R U P A 2
C3S' C -0.120(2) -0.0363(15) -0.0690(16) 0.038(4) Uiso 0.268(9) 1 d . . P A 2
H3S3 H -0.0319 -0.0070 -0.0800 0.046 Uiso 0.268(9) 1 calc R U P A 2
H3S4 H -0.1104 -0.0656 -0.1121 0.046 Uiso 0.268(9) 1 calc R U P A 2
C4S' C -0.242(3) 0.028(2) -0.069(2) 0.057(5) Uiso 0.268(9) 1 d . . P A 2
H4S3 H -0.2195 0.0945 -0.1103 0.069 Uiso 0.268(9) 1 calc R U P A 2
H4S4 H -0.3166 0.0118 -0.0892 0.069 Uiso 0.268(9) 1 calc R U P 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
Ag1 P3 2.3943(16) 2 ?
Ag1 P1 2.3983(15) . ?
Ag2 P1 2.4060(17) . ?
Ag2 P2 2.4111(17) . ?
Ag3 P2 2.3940(15) . ?
Ag3 P3 2.3959(15) . ?
P1 Si1 2.243(2) . ?
P1 Si2 2.249(2) . ?
P2 Si3 2.245(2) . ?
P2 Si4 2.248(2) . ?
P3 Si5 2.248(2) . ?
P3 Si6 2.254(2) . ?
P3 Ag1 2.3943(16) 2 ?
Si1 C3 1.861(6) . ?
Si1 C2 1.883(7) . ?
Si1 C1 1.890(7) . ?
Si2 C5 1.858(7) . ?
Si2 C4 1.882(7) . ?
Si2 C6 1.884(7) . ?
Si3 C9 1.871(7) . ?
Si3 C8 1.883(6) . ?
Si3 C7 1.903(7) . ?
Si4 C11 1.867(6) . ?
Si4 C12 1.879(6) . ?
Si4 C10 1.906(7) . ?
Si5 C14 1.838(8) . ?
Si5 C15 1.846(9) . ?
Si5 C13 1.882(8) . ?
Si6 C16 1.852(10) . ?
Si6 C17 1.863(8) . ?
Si6 C18 1.894(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O1S C4S 1.40(4) . ?
O1S C1S 1.43(3) . ?
C1S C2S 1.17(4) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 2.04(5) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.42(5) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
O1S' C4S' 1.09(3) . ?
O1S' C2S' 1.35(3) . ?
C1S' C2S' 1.19(4) . ?
C1S' C3S' 1.70(3) . ?
C1S' H1S3 0.9900 . ?
C1S' H1S4 0.9900 . ?
C2S' H2S3 0.9900 . ?
C2S' H2S4 0.9900 . ?
C3S' C4S' 1.42(4) . ?
C3S' H3S3 0.9900 . ?
C3S' H3S4 0.9900 . ?
C4S' H4S3 0.9900 . ?
C4S' H4S4 0.9900 . ?

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
P3 Ag1 P1 177.59(5) 2 . ?
P1 Ag2 P2 177.27(5) . . ?
P2 Ag3 P3 177.43(5) . . ?
Si1 P1 Si2 108.76(8) . . ?
Si1 P1 Ag1 105.95(7) . . ?
Si2 P1 Ag1 106.40(7) . . ?
Si1 P1 Ag2 108.79(7) . . ?
Si2 P1 Ag2 108.31(8) . . ?
Ag1 P1 Ag2 118.31(6) . . ?
Si3 P2 Si4 109.85(8) . . ?
Si3 P2 Ag3 109.31(7) . . ?
Si4 P2 Ag3 106.35(7) . . ?
Si3 P2 Ag2 103.99(7) . . ?
Si4 P2 Ag2 108.52(7) . . ?
Ag3 P2 Ag2 118.68(6) . . ?
Si5 P3 Si6 109.29(9) . . ?
Si5 P3 Ag1 105.91(7) . 2 ?
Si6 P3 Ag1 110.09(8) . 2 ?
Si5 P3 Ag3 107.75(7) . . ?
Si6 P3 Ag3 106.60(7) . . ?
Ag1 P3 Ag3 117.03(6) 2 . ?
C3 Si1 C2 109.4(4) . . ?
C3 Si1 C1 108.8(4) . . ?
C2 Si1 C1 109.1(4) . . ?
C3 Si1 P1 106.7(2) . . ?
C2 Si1 P1 111.3(2) . . ?
C1 Si1 P1 111.4(2) . . ?
C5 Si2 C4 109.1(4) . . ?
C5 Si2 C6 108.6(3) . . ?
C4 Si2 C6 109.7(4) . . ?
C5 Si2 P1 106.4(2) . . ?
C4 Si2 P1 111.3(2) . . ?
C6 Si2 P1 111.6(2) . . ?
C9 Si3 C8 107.4(4) . . ?
C9 Si3 C7 108.9(4) . . ?
C8 Si3 C7 109.8(4) . . ?
C9 Si3 P2 106.4(2) . . ?
C8 Si3 P2 110.8(2) . . ?
C7 Si3 P2 113.2(3) . . ?
C11 Si4 C12 110.2(4) . . ?
C11 Si4 C10 108.9(4) . . ?
C12 Si4 C10 109.3(3) . . ?
C11 Si4 P2 106.4(2) . . ?
C12 Si4 P2 111.1(2) . . ?
C10 Si4 P2 110.9(2) . . ?
C14 Si5 C15 107.0(5) . . ?
C14 Si5 C13 109.5(5) . . ?
C15 Si5 C13 111.1(5) . . ?
C14 Si5 P3 112.4(3) . . ?
C15 Si5 P3 106.1(3) . . ?
C13 Si5 P3 110.7(3) . . ?
C16 Si6 C17 109.4(6) . . ?
C16 Si6 C18 107.9(5) . . ?
C17 Si6 C18 108.8(4) . . ?
C16 Si6 P3 106.4(3) . . ?
C17 Si6 P3 111.2(3) . . ?
C18 Si6 P3 113.1(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4S O1S C1S 124(2) . . ?
C2S C1S O1S 106(3) . . ?
C2S C1S H1S1 110.5 . . ?
O1S C1S H1S1 110.5 . . ?
C2S C1S H1S2 110.5 . . ?
O1S C1S H1S2 110.5 . . ?
H1S1 C1S H1S2 108.7 . . ?
C1S C2S C3S 105(3) . . ?
C1S C2S H2S1 110.7 . . ?
C3S C2S H2S1 110.7 . . ?
C1S C2S H2S2 110.7 . . ?
C3S C2S H2S2 110.7 . . ?
H2S1 C2S H2S2 108.8 . . ?
C4S C3S C2S 93(2) . . ?
C4S C3S H3S1 113.0 . . ?
C2S C3S H3S1 113.0 . . ?
C4S C3S H3S2 113.0 . . ?
C2S C3S H3S2 113.0 . . ?
H3S1 C3S H3S2 110.4 . . ?
O1S C4S C3S 103(3) . . ?
O1S C4S H4S1 111.1 . . ?
C3S C4S H4S1 111.1 . . ?
O1S C4S H4S2 111.1 . . ?
C3S C4S H4S2 111.1 . . ?
H4S1 C4S H4S2 109.1 . . ?
C4S' O1S' C2S' 120(2) . . ?
C2S' C1S' C3S' 103(2) . . ?
C2S' C1S' H1S3 111.2 . . ?
C3S' C1S' H1S3 111.2 . . ?
C2S' C1S' H1S4 111.2 . . ?
C3S' C1S' H1S4 111.2 . . ?
H1S3 C1S' H1S4 109.1 . . ?
C1S' C2S' O1S' 107(3) . . ?
C1S' C2S' H2S3 110.4 . . ?
O1S' C2S' H2S3 110.4 . . ?
C1S' C2S' H2S4 110.4 . . ?
O1S' C2S' H2S4 110.4 . . ?
H2S3 C2S' H2S4 108.6 . . ?
C4S' C3S' C1S' 95(2) . . ?
C4S' C3S' H3S3 112.8 . . ?
C1S' C3S' H3S3 112.8 . . ?
C4S' C3S' H3S4 112.8 . . ?
C1S' C3S' H3S4 112.8 . . ?
H3S3 C3S' H3S4 110.2 . . ?
O1S' C4S' C3S' 104(3) . . ?
O1S' C4S' H4S3 110.9 . . ?
C3S' C4S' H4S3 110.9 . . ?
O1S' C4S' H4S4 110.9 . . ?
C3S' C4S' H4S4 110.9 . . ?
H4S3 C4S' H4S4 108.9 . . ?

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
C4S O1S C1S C2S -10(4) . . . . ?
O1S C1S C2S C3S -8(3) . . . . ?
C1S O1S C4S C3S 28(4) . . . . ?
C2S C3S C4S O1S -24(3) . . . . ?
C3S' C1S' C2S' O1S' -1(3) . . . . ?
C4S' O1S' C2S' C1S' 26(4) . . . . ?
C2S' C1S' C3S' C4S' -15(3) . . . . ?
C2S' O1S' C4S' C3S' -37(4) . . . . ?
C1S' C3S' C4S' O1S' 28(3) . . . . ?

_refine_diff_density_max         1.092
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.140

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1403316'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H62 Cu N2 P Si2'
_chemical_formula_weight         721.60
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.988(7)
_cell_length_b                   10.325(3)
_cell_length_c                   18.132(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.917(8)
_cell_angle_gamma                90
_cell_volume                     4288(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      26.95
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.423
_exptl_crystal_size_min          0.151
_exptl_absorpt_coefficient_mu    0.629
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5643
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57174
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.750
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10642
_reflns_number_gt                8290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²+31.5232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         10642
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_ref         0.2630
_refine_ls_wR_factor_gt          0.2520
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.20988(3) 0.14757(6) 0.36726(3) 0.02449(18) Uani 1 1 d . . . . .
P1 P 0.18643(7) 0.08150(14) 0.25375(7) 0.0297(3) Uani 1 1 d . . . . .
Si1 Si 0.24079(7) -0.09629(16) 0.25734(9) 0.0350(4) Uani 1 1 d . . . . .
Si2 Si 0.09478(7) 0.01059(16) 0.25351(8) 0.0307(3) Uani 1 1 d . . . . .
N1 N 0.29086(19) 0.2490(5) 0.4878(3) 0.0309(10) Uani 1 1 d . . . . .
N2 N 0.20286(18) 0.2658(4) 0.5141(2) 0.0231(8) Uani 1 1 d . . . . .
C1 C 0.2355(2) 0.2196(5) 0.4607(3) 0.0255(10) Uani 1 1 d . . . . .
C2 C 0.2924(3) 0.3098(6) 0.5559(3) 0.0391(14) Uani 1 1 d . . . . .
H2 H 0.3262 0.3384 0.5852 0.047 Uiso 1 1 calc R U . . .
C3 C 0.2370(3) 0.3205(6) 0.5726(3) 0.0328(12) Uani 1 1 d . . . . .
H3 H 0.2237 0.3581 0.6160 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3428(2) 0.2118(6) 0.4520(3) 0.0340(12) Uani 1 1 d . . . . .
C5 C 0.3600(3) 0.2876(6) 0.3936(4) 0.0416(14) Uani 1 1 d . . . . .
C6 C 0.4111(3) 0.2512(7) 0.3627(4) 0.0491(17) Uani 1 1 d . . . . .
H6 H 0.4246 0.3009 0.3235 0.059 Uiso 1 1 calc R U . . .
C7 C 0.4423(3) 0.1434(7) 0.3886(5) 0.0528(18) Uani 1 1 d . . . . .
H7 H 0.4771 0.1204 0.3671 0.063 Uiso 1 1 calc R U . . .
C8 C 0.4234(3) 0.0686(7) 0.4454(5) 0.0489(17) Uani 1 1 d . . . . .
H8 H 0.4454 -0.0049 0.4627 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3723(3) 0.1009(6) 0.4770(4) 0.0393(14) Uani 1 1 d . . . . .
C10 C 0.3258(3) 0.4072(7) 0.3649(4) 0.0421(14) Uani 1 1 d . . . . .
H10 H 0.2876 0.4077 0.3875 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3585(5) 0.5311(9) 0.3887(9) 0.128(6) Uani 1 1 d . . . . .
H11A H 0.3600 0.5399 0.4427 0.191 Uiso 1 1 calc R U . . .
H11B H 0.3382 0.6060 0.3653 0.191 Uiso 1 1 calc R U . . .
H11C H 0.3984 0.5270 0.3734 0.191 Uiso 1 1 calc R U . . .
C12 C 0.3136(6) 0.4055(11) 0.2837(6) 0.098(4) Uani 1 1 d . . . . .
H12A H 0.3501 0.3940 0.2605 0.147 Uiso 1 1 calc R U . . .
H12B H 0.2954 0.4876 0.2673 0.147 Uiso 1 1 calc R U . . .
H12C H 0.2870 0.3338 0.2695 0.147 Uiso 1 1 calc R U . . .
C13 C 0.3498(3) 0.0134(7) 0.5347(4) 0.0448(15) Uani 1 1 d . . . . .
H13 H 0.3154 0.0591 0.5528 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3935(4) -0.0075(12) 0.6040(5) 0.079(3) Uani 1 1 d . . . . .
H14A H 0.4289 -0.0493 0.5891 0.119 Uiso 1 1 calc R U . . .
H14B H 0.3755 -0.0628 0.6396 0.119 Uiso 1 1 calc R U . . .
H14C H 0.4036 0.0764 0.6269 0.119 Uiso 1 1 calc R U . . .
C15 C 0.3271(6) -0.1133(10) 0.5039(6) 0.091(4) Uani 1 1 d . . . . .
H15A H 0.2920 -0.0982 0.4703 0.136 Uiso 1 1 calc R U . . .
H15B H 0.3173 -0.1697 0.5446 0.136 Uiso 1 1 calc R U . . .
H15C H 0.3570 -0.1551 0.4768 0.136 Uiso 1 1 calc R U . . .
C16 C 0.1403(2) 0.2542(5) 0.5101(3) 0.0221(9) Uani 1 1 d . . . . .
C17 C 0.1166(2) 0.1467(5) 0.5441(3) 0.0289(11) Uani 1 1 d . . . . .
C18 C 0.0570(3) 0.1350(6) 0.5391(4) 0.0401(14) Uani 1 1 d . . . . .
H18 H 0.0396 0.0634 0.5617 0.048 Uiso 1 1 calc R U . . .
C19 C 0.0217(3) 0.2267(7) 0.5013(4) 0.0427(15) Uani 1 1 d . . . . .
H19 H -0.0195 0.2169 0.4982 0.051 Uiso 1 1 calc R U . . .
C20 C 0.0460(3) 0.3325(6) 0.4681(4) 0.0392(14) Uani 1 1 d . . . . .
H20 H 0.0212 0.3948 0.4429 0.047 Uiso 1 1 calc R U . . .
C21 C 0.1062(2) 0.3482(5) 0.4714(3) 0.0261(10) Uani 1 1 d . . . . .
C22 C 0.1562(3) 0.0450(6) 0.5831(3) 0.0366(13) Uani 1 1 d . . . . .
H22 H 0.1964 0.0824 0.5899 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1589(4) -0.0743(7) 0.5336(4) 0.061(2) Uani 1 1 d . . . . .
H23A H 0.1195 -0.1099 0.5231 0.092 Uiso 1 1 calc R U . . .
H23B H 0.1842 -0.1398 0.5589 0.092 Uiso 1 1 calc R U . . .
H23C H 0.1747 -0.0497 0.4871 0.092 Uiso 1 1 calc R U . . .
C24 C 0.1379(5) 0.0114(9) 0.6597(4) 0.082(3) Uani 1 1 d . . . . .
H24A H 0.1346 0.0911 0.6884 0.123 Uiso 1 1 calc R U . . .
H24B H 0.1673 -0.0454 0.6852 0.123 Uiso 1 1 calc R U . . .
H24C H 0.1001 -0.0330 0.6547 0.123 Uiso 1 1 calc R U . . .
C25 C 0.1327(3) 0.4618(5) 0.4341(3) 0.0309(11) Uani 1 1 d . . . . .
H25 H 0.1759 0.4549 0.4456 0.037 Uiso 1 1 calc R U . . .
C26 C 0.1217(6) 0.4525(9) 0.3514(4) 0.089(4) Uani 1 1 d . . . . .
H26A H 0.1356 0.3685 0.3347 0.134 Uiso 1 1 calc R U . . .
H26B H 0.1427 0.5222 0.3282 0.134 Uiso 1 1 calc R U . . .
H26C H 0.0798 0.4606 0.3372 0.134 Uiso 1 1 calc R U . . .
C27 C 0.1153(6) 0.5905(8) 0.4624(6) 0.112(5) Uani 1 1 d . . . . .
H27A H 0.0726 0.5969 0.4587 0.168 Uiso 1 1 calc R U . . .
H27B H 0.1312 0.6594 0.4328 0.168 Uiso 1 1 calc R U . . .
H27C H 0.1306 0.5999 0.5143 0.168 Uiso 1 1 calc R U . . .
C28 C 0.2191(3) -0.2255(7) 0.3219(5) 0.0540(18) Uani 1 1 d . . . . .
H28A H 0.2220 -0.1918 0.3726 0.081 Uiso 1 1 calc R U . . .
H28B H 0.2451 -0.3002 0.3191 0.081 Uiso 1 1 calc R U . . .
H28C H 0.1787 -0.2521 0.3077 0.081 Uiso 1 1 calc R U . . .
C29 C 0.3186(3) -0.0480(8) 0.2840(5) 0.061(2) Uani 1 1 d . . . . .
H29A H 0.3285 0.0279 0.2551 0.091 Uiso 1 1 calc R U . . .
H29B H 0.3446 -0.1198 0.2739 0.091 Uiso 1 1 calc R U . . .
H29C H 0.3233 -0.0268 0.3369 0.091 Uiso 1 1 calc R U . . .
C30 C 0.2414(4) -0.1712(8) 0.1633(4) 0.057(2) Uani 1 1 d . . . . .
H30A H 0.2016 -0.1955 0.1450 0.086 Uiso 1 1 calc R U . . .
H30B H 0.2662 -0.2486 0.1665 0.086 Uiso 1 1 calc R U . . .
H30C H 0.2569 -0.1088 0.1292 0.086 Uiso 1 1 calc R U . . .
C31 C 0.0725(3) -0.0457(9) 0.3435(4) 0.058(2) Uani 1 1 d . . . . .
H31A H 0.0955 -0.1221 0.3596 0.087 Uiso 1 1 calc R U . . .
H31B H 0.0309 -0.0683 0.3384 0.087 Uiso 1 1 calc R U . . .
H31C H 0.0792 0.0234 0.3803 0.087 Uiso 1 1 calc R U . . .
C32 C 0.0786(3) -0.1239(8) 0.1859(4) 0.0502(17) Uani 1 1 d . . . . .
H32A H 0.0869 -0.0952 0.1363 0.075 Uiso 1 1 calc R U . . .
H32B H 0.0374 -0.1482 0.1854 0.075 Uiso 1 1 calc R U . . .
H32C H 0.1031 -0.1989 0.2004 0.075 Uiso 1 1 calc R U . . .
C33 C 0.0466(4) 0.1505(8) 0.2226(6) 0.069(2) Uani 1 1 d . . . . .
H33A H 0.0512 0.2200 0.2594 0.104 Uiso 1 1 calc R U . . .
H33B H 0.0058 0.1220 0.2173 0.104 Uiso 1 1 calc R U . . .
H33C H 0.0576 0.1826 0.1748 0.104 Uiso 1 1 calc R U . . .
C34 C 0.5431(5) 0.5273(14) 0.3782(11) 0.114(5) Uani 1 1 d . . . . .
C35 C 0.5221(8) 0.5680(19) 0.3156(14) 0.186(11) Uani 1 1 d . . . . .
H35 H 0.5305 0.5159 0.2747 0.223 Uiso 1 1 calc R U . . .
C36 C 0.4882(8) 0.6787(15) 0.2977(10) 0.143(7) Uani 1 1 d . . . . .
H36 H 0.4737 0.6956 0.2480 0.171 Uiso 1 1 calc R U . . .
C37 C 0.4770(6) 0.7597(13) 0.3522(10) 0.111(5) Uani 1 1 d . . . . .
H37 H 0.4553 0.8377 0.3451 0.133 Uiso 1 1 calc R U . . .
C38 C 0.4986(6) 0.7199(13) 0.4138(11) 0.117(5) Uani 1 1 d . . . . .
H38 H 0.4917 0.7726 0.4552 0.141 Uiso 1 1 calc R U . . .
C39 C 0.5318(6) 0.6067(13) 0.4297(9) 0.102(4) Uani 1 1 d . . . . .
H39 H 0.5462 0.5889 0.4794 0.123 Uiso 1 1 calc R U . . .
C40 C 0.5796(5) 0.4021(10) 0.3889(7) 0.090(3) Uani 1 1 d . . . . .
H40A H 0.5715 0.3457 0.3458 0.136 Uiso 1 1 calc R U . . .
H40B H 0.5692 0.3571 0.4335 0.136 Uiso 1 1 calc R U . . .
H40C H 0.6212 0.4241 0.3942 0.136 Uiso 1 1 calc R U . . .


_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 C1 1.898(5) . ?
Cu1 P1 2.1913(15) . ?
P1 Si1 2.219(2) . ?
P1 Si2 2.230(2) . ?
Si1 C28 1.870(8) . ?
Si1 C30 1.874(7) . ?
Si1 C29 1.880(7) . ?
Si2 C31 1.846(7) . ?
Si2 C32 1.869(6) . ?
Si2 C33 1.877(8) . ?
N1 C1 1.358(7) . ?
N1 C2 1.384(7) . ?
N1 C4 1.458(7) . ?
N2 C1 1.361(6) . ?
N2 C3 1.384(6) . ?
N2 C16 1.438(6) . ?
C2 C3 1.339(8) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.387(9) . ?
C4 C5 1.401(9) . ?
C5 C6 1.395(9) . ?
C5 C10 1.531(9) . ?
C6 C7 1.385(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(9) . ?
C8 H8 0.9500 . ?
C9 C13 1.507(10) . ?
C10 C12 1.475(12) . ?
C10 C11 1.528(11) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.499(11) . ?
C13 C14 1.554(10) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.399(7) . ?
C16 C17 1.402(7) . ?
C17 C18 1.371(8) . ?
C17 C22 1.524(8) . ?
C18 C19 1.388(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(8) . ?
C20 H20 0.9500 . ?
C21 C25 1.509(7) . ?
C22 C24 1.525(9) . ?
C22 C23 1.528(9) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.492(9) . ?
C25 C26 1.503(9) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.27(2) . ?
C34 C39 1.29(2) . ?
C34 C40 1.543(17) . ?
C35 C36 1.41(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.34(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.25(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.413(19) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C1 Cu1 P1 173.39(17) . . ?
Cu1 P1 Si1 97.90(7) . . ?
Cu1 P1 Si2 105.09(7) . . ?
Si1 P1 Si2 104.95(9) . . ?
C28 Si1 C30 107.4(4) . . ?
C28 Si1 C29 109.1(4) . . ?
C30 Si1 C29 105.2(4) . . ?
C28 Si1 P1 115.4(3) . . ?
C30 Si1 P1 111.3(3) . . ?
C29 Si1 P1 108.0(3) . . ?
C31 Si2 C32 107.0(4) . . ?
C31 Si2 C33 107.8(4) . . ?
C32 Si2 C33 107.3(4) . . ?
C31 Si2 P1 115.8(3) . . ?
C32 Si2 P1 112.3(2) . . ?
C33 Si2 P1 106.3(3) . . ?
C1 N1 C2 112.0(5) . . ?
C1 N1 C4 124.0(4) . . ?
C2 N1 C4 123.8(5) . . ?
C1 N2 C3 112.1(4) . . ?
C1 N2 C16 123.0(4) . . ?
C3 N2 C16 124.8(4) . . ?
N1 C1 N2 102.8(4) . . ?
N1 C1 Cu1 128.3(4) . . ?
N2 C1 Cu1 128.6(4) . . ?
C3 C2 N1 106.7(5) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 106.3(5) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C9 C4 C5 123.1(6) . . ?
C9 C4 N1 117.9(6) . . ?
C5 C4 N1 118.9(5) . . ?
C6 C5 C4 117.1(6) . . ?
C6 C5 C10 120.4(6) . . ?
C4 C5 C10 122.5(6) . . ?
C7 C6 C5 120.6(7) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.9(6) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 120.1(7) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 118.0(6) . . ?
C4 C9 C13 122.3(6) . . ?
C8 C9 C13 119.7(6) . . ?
C12 C10 C11 109.8(9) . . ?
C12 C10 C5 112.2(6) . . ?
C11 C10 C5 110.7(6) . . ?
C12 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C5 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C9 113.2(6) . . ?
C15 C13 C14 111.1(8) . . ?
C9 C13 C14 114.0(6) . . ?
C15 C13 H13 105.9 . . ?
C9 C13 H13 105.9 . . ?
C14 C13 H13 105.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.2(5) . . ?
C21 C16 N2 118.9(4) . . ?
C17 C16 N2 118.0(4) . . ?
C18 C17 C16 117.7(5) . . ?
C18 C17 C22 121.6(5) . . ?
C16 C17 C22 120.7(5) . . ?
C17 C18 C19 120.7(6) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.6(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 117.0(5) . . ?
C20 C21 C25 120.7(5) . . ?
C16 C21 C25 122.2(5) . . ?
C17 C22 C24 112.3(6) . . ?
C17 C22 C23 109.6(5) . . ?
C24 C22 C23 112.3(6) . . ?
C17 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 112.0(7) . . ?
C27 C25 C21 114.0(5) . . ?
C26 C25 C21 110.9(5) . . ?
C27 C25 H25 106.5 . . ?
C26 C25 H25 106.5 . . ?
C21 C25 H25 106.5 . . ?
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 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 110.7(17) . . ?
C35 C34 C40 123.6(19) . . ?
C39 C34 C40 125.6(17) . . ?
C34 C35 C36 130(2) . . ?
C34 C35 H35 115.1 . . ?
C36 C35 H35 115.1 . . ?
C37 C36 C35 118.4(19) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C38 C37 C36 111.6(15) . . ?
C38 C37 H37 124.2 . . ?
C36 C37 H37 124.2 . . ?
C37 C38 C39 128.3(17) . . ?
C37 C38 H38 115.9 . . ?
C39 C38 H38 115.9 . . ?
C34 C39 C38 121.2(16) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C2 N1 C1 N2 0.7(6) . . . . ?
C4 N1 C1 N2 176.2(5) . . . . ?
C2 N1 C1 Cu1 175.2(4) . . . . ?
C4 N1 C1 Cu1 -9.3(8) . . . . ?
C3 N2 C1 N1 -0.7(6) . . . . ?
C16 N2 C1 N1 -178.8(4) . . . . ?
C3 N2 C1 Cu1 -175.2(4) . . . . ?
C16 N2 C1 Cu1 6.7(7) . . . . ?
C1 N1 C2 C3 -0.4(7) . . . . ?
C4 N1 C2 C3 -176.0(6) . . . . ?
N1 C2 C3 N2 0.0(7) . . . . ?
C1 N2 C3 C2 0.5(7) . . . . ?
C16 N2 C3 C2 178.5(5) . . . . ?
C1 N1 C4 C9 -97.0(7) . . . . ?
C2 N1 C4 C9 78.0(7) . . . . ?
C1 N1 C4 C5 81.9(7) . . . . ?
C2 N1 C4 C5 -103.1(7) . . . . ?
C9 C4 C5 C6 -3.3(9) . . . . ?
N1 C4 C5 C6 177.9(5) . . . . ?
C9 C4 C5 C10 177.8(6) . . . . ?
N1 C4 C5 C10 -1.0(8) . . . . ?
C4 C5 C6 C7 1.0(10) . . . . ?
C10 C5 C6 C7 179.8(6) . . . . ?
C5 C6 C7 C8 0.5(11) . . . . ?
C6 C7 C8 C9 0.3(11) . . . . ?
C5 C4 C9 C8 4.1(9) . . . . ?
N1 C4 C9 C8 -177.1(6) . . . . ?
C5 C4 C9 C13 -173.8(6) . . . . ?
N1 C4 C9 C13 5.1(9) . . . . ?
C7 C8 C9 C4 -2.5(10) . . . . ?
C7 C8 C9 C13 175.4(7) . . . . ?
C6 C5 C10 C12 51.1(10) . . . . ?
C4 C5 C10 C12 -130.1(8) . . . . ?
C6 C5 C10 C11 -71.9(10) . . . . ?
C4 C5 C10 C11 106.9(9) . . . . ?
C4 C9 C13 C15 108.3(9) . . . . ?
C8 C9 C13 C15 -69.6(9) . . . . ?
C4 C9 C13 C14 -123.4(8) . . . . ?
C8 C9 C13 C14 58.8(9) . . . . ?
C1 N2 C16 C21 -85.5(6) . . . . ?
C3 N2 C16 C21 96.6(6) . . . . ?
C1 N2 C16 C17 93.0(6) . . . . ?
C3 N2 C16 C17 -84.8(6) . . . . ?
C21 C16 C17 C18 -0.5(8) . . . . ?
N2 C16 C17 C18 -179.0(5) . . . . ?
C21 C16 C17 C22 177.8(5) . . . . ?
N2 C16 C17 C22 -0.7(7) . . . . ?
C16 C17 C18 C19 0.3(9) . . . . ?
C22 C17 C18 C19 -178.0(6) . . . . ?
C17 C18 C19 C20 -0.3(10) . . . . ?
C18 C19 C20 C21 0.6(10) . . . . ?
C19 C20 C21 C16 -0.8(8) . . . . ?
C19 C20 C21 C25 178.9(5) . . . . ?
C17 C16 C21 C20 0.8(7) . . . . ?
N2 C16 C21 C20 179.3(5) . . . . ?
C17 C16 C21 C25 -178.9(5) . . . . ?
N2 C16 C21 C25 -0.4(7) . . . . ?
C18 C17 C22 C24 -49.6(8) . . . . ?
C16 C17 C22 C24 132.2(7) . . . . ?
C18 C17 C22 C23 76.0(8) . . . . ?
C16 C17 C22 C23 -102.2(7) . . . . ?
C20 C21 C25 C27 60.6(9) . . . . ?
C16 C21 C25 C27 -119.8(8) . . . . ?
C20 C21 C25 C26 -66.9(8) . . . . ?
C16 C21 C25 C26 112.7(8) . . . . ?
C39 C34 C35 C36 -3(3) . . . . ?
C40 C34 C35 C36 179.7(17) . . . . ?
C34 C35 C36 C37 3(3) . . . . ?
C35 C36 C37 C38 -2(2) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
C35 C34 C39 C38 2(2) . . . . ?
C40 C34 C39 C38 179.1(11) . . . . ?
C37 C38 C39 C34 -1(2) . . . . ?

_refine_diff_density_max         1.200
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.128

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
