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

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

data_n0433a-1
_database_code_depnum_ccdc_archive 'CCDC 1497442'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (SiHP2)Cu(CbzI)
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H46 Cu I2 N P2 Si'
_chemical_formula_sum            'C37 H46 Cu I2 N P2 Si'
_chemical_formula_weight         912.12

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.9714(6)
_cell_length_b                   20.0277(10)
_cell_length_c                   19.2707(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.215(2)
_cell_angle_gamma                90.00
_cell_volume                     3848.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    38901
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4582
_exptl_absorpt_correction_T_max  0.5847
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38901
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5223
_reflns_number_gt                4413
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0833P)²+60.2518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5223
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.2357
_refine_ls_wR_factor_gt          0.2290
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.51265(13) 0.25695(6) 0.30312(6) 0.0250(3) Uani 1 1 d . . .
P1 P 0.4217(3) 0.15150(13) 0.29894(15) 0.0295(6) Uani 1 1 d . . .
P2 P 0.7335(3) 0.27780(13) 0.28615(13) 0.0249(5) Uani 1 1 d . . .
Si1 Si 0.6017(3) 0.21865(15) 0.43527(15) 0.0286(6) Uani 1 1 d . . .
N1 N 0.3885(9) 0.3340(4) 0.2937(4) 0.0258(18) Uani 1 1 d . . .
H1 H 0.513(13) 0.274(6) 0.398(7) 0.031 Uiso 1 1 d . . .
I1 I 0.18672(16) 0.56333(7) 0.48674(8) 0.0897(5) Uani 1 1 d . . .
I2 I -0.00215(8) 0.42022(4) 0.05730(4) 0.0426(3) Uani 1 1 d . . .
C1 C 0.5444(15) 0.2340(8) 0.5263(6) 0.048(3) Uani 1 1 d . . .
H1A H 0.6046 0.2111 0.5588 0.072 Uiso 1 1 calc R . .
H1B H 0.4530 0.2169 0.5319 0.072 Uiso 1 1 calc R . .
H1C H 0.5456 0.2821 0.5358 0.072 Uiso 1 1 calc R . .
C2 C 0.5879(11) 0.1264(5) 0.4135(6) 0.031(2) Uani 1 1 d . . .
C3 C 0.5205(11) 0.0984(6) 0.3587(7) 0.033(2) Uani 1 1 d . . .
C4 C 0.5219(12) 0.0294(6) 0.3492(8) 0.043(3) Uani 1 1 d . . .
H4A H 0.4746 0.0101 0.3113 0.052 Uiso 1 1 calc R . .
C5 C 0.5928(13) -0.0116(6) 0.3952(9) 0.049(4) Uani 1 1 d . . .
H5A H 0.5981 -0.0583 0.3873 0.059 Uiso 1 1 calc R . .
C6 C 0.6546(15) 0.0163(6) 0.4521(9) 0.052(4) Uani 1 1 d . . .
H6A H 0.6975 -0.0113 0.4856 0.062 Uiso 1 1 calc R . .
C7 C 0.6537(13) 0.0861(6) 0.4601(8) 0.044(3) Uani 1 1 d . . .
H7A H 0.6994 0.1056 0.4984 0.053 Uiso 1 1 calc R . .
C8 C 0.7780(11) 0.2518(5) 0.4272(6) 0.032(2) Uani 1 1 d . . .
C9 C 0.8320(12) 0.2800(5) 0.3670(6) 0.029(2) Uani 1 1 d . . .
C10 C 0.9582(13) 0.3101(6) 0.3679(7) 0.039(3) Uani 1 1 d . . .
H10A H 0.9932 0.3295 0.3268 0.047 Uiso 1 1 calc R . .
C11 C 1.0318(13) 0.3116(7) 0.4282(7) 0.042(3) Uani 1 1 d . . .
H11A H 1.1169 0.3329 0.4288 0.051 Uiso 1 1 calc R . .
C12 C 0.9841(14) 0.2827(6) 0.4873(7) 0.042(3) Uani 1 1 d . . .
H12A H 1.0373 0.2822 0.5283 0.051 Uiso 1 1 calc R . .
C13 C 0.8578(12) 0.2543(6) 0.4872(6) 0.033(2) Uani 1 1 d . . .
H13A H 0.8241 0.2358 0.5290 0.040 Uiso 1 1 calc R . .
C14 C 0.2471(14) 0.1782(7) 0.4082(8) 0.046(3) Uani 1 1 d . . .
H14A H 0.1561 0.1761 0.4271 0.069 Uiso 1 1 calc R . .
H14B H 0.2755 0.2250 0.4051 0.069 Uiso 1 1 calc R . .
H14C H 0.3087 0.1538 0.4388 0.069 Uiso 1 1 calc R . .
C15 C 0.2488(12) 0.1473(6) 0.3373(9) 0.048(3) Uani 1 1 d . . .
H15A H 0.1889 0.1750 0.3071 0.057 Uiso 1 1 calc R . .
C16 C 0.1878(15) 0.0767(7) 0.3399(10) 0.053(4) Uani 1 1 d . . .
H16A H 0.0973 0.0790 0.3595 0.079 Uiso 1 1 calc R . .
H16B H 0.2441 0.0479 0.3690 0.079 Uiso 1 1 calc R . .
H16C H 0.1831 0.0583 0.2929 0.079 Uiso 1 1 calc R . .
C17 C 0.2910(19) 0.1283(8) 0.1704(8) 0.059(4) Uani 1 1 d . . .
H17A H 0.2859 0.1014 0.1280 0.088 Uiso 1 1 calc R . .
H17B H 0.3087 0.1749 0.1582 0.088 Uiso 1 1 calc R . .
H17C H 0.2058 0.1253 0.1954 0.088 Uiso 1 1 calc R . .
C18 C 0.4044(14) 0.1021(6) 0.2167(6) 0.040(3) Uani 1 1 d . . .
H18A H 0.3814 0.0552 0.2300 0.048 Uiso 1 1 calc R . .
C19 C 0.5343(19) 0.1000(11) 0.1786(10) 0.077(6) Uani 1 1 d . . .
H19A H 0.5232 0.0741 0.1358 0.116 Uiso 1 1 calc R . .
H19B H 0.6029 0.0790 0.2079 0.116 Uiso 1 1 calc R . .
H19C H 0.5621 0.1456 0.1670 0.116 Uiso 1 1 calc R . .
C20 C 0.7217(16) 0.4160(6) 0.2941(7) 0.043(3) Uani 1 1 d . . .
H20A H 0.7393 0.4593 0.2722 0.064 Uiso 1 1 calc R . .
H20B H 0.7723 0.4129 0.3377 0.064 Uiso 1 1 calc R . .
H20C H 0.6256 0.4118 0.3037 0.064 Uiso 1 1 calc R . .
C21 C 0.7647(11) 0.3606(5) 0.2460(6) 0.029(2) Uani 1 1 d . . .
H21A H 0.8629 0.3652 0.2368 0.035 Uiso 1 1 calc R . .
C22 C 0.6895(15) 0.3638(7) 0.1772(6) 0.045(3) Uani 1 1 d . . .
H22A H 0.7050 0.4072 0.1553 0.068 Uiso 1 1 calc R . .
H22B H 0.5933 0.3578 0.1854 0.068 Uiso 1 1 calc R . .
H22C H 0.7217 0.3282 0.1465 0.068 Uiso 1 1 calc R . .
C23 C 0.9553(13) 0.2409(7) 0.1991(7) 0.042(3) Uani 1 1 d . . .
H23A H 0.9950 0.2053 0.1709 0.063 Uiso 1 1 calc R . .
H23B H 1.0176 0.2532 0.2364 0.063 Uiso 1 1 calc R . .
H23C H 0.9377 0.2799 0.1698 0.063 Uiso 1 1 calc R . .
C24 C 0.8260(12) 0.2166(6) 0.2300(6) 0.033(2) Uani 1 1 d . . .
H24A H 0.7651 0.2062 0.1900 0.039 Uiso 1 1 calc R . .
C25 C 0.8469(15) 0.1503(6) 0.2697(8) 0.045(3) Uani 1 1 d . . .
H25A H 0.8955 0.1187 0.2402 0.067 Uiso 1 1 calc R . .
H25B H 0.7595 0.1314 0.2821 0.067 Uiso 1 1 calc R . .
H25C H 0.8990 0.1588 0.3120 0.067 Uiso 1 1 calc R . .
C26 C 0.3540(11) 0.3821(5) 0.3434(6) 0.029(2) Uani 1 1 d . . .
C27 C 0.4111(12) 0.3918(6) 0.4080(6) 0.034(2) Uani 1 1 d . . .
H27A H 0.4817 0.3639 0.4240 0.041 Uiso 1 1 calc R . .
C28 C 0.3616(15) 0.4445(7) 0.4497(6) 0.044(3) Uani 1 1 d . . .
H28A H 0.4019 0.4535 0.4935 0.053 Uiso 1 1 calc R . .
C29 C 0.2528(14) 0.4835(7) 0.4264(7) 0.043(3) Uani 1 1 d . . .
C30 C 0.1948(14) 0.4733(6) 0.3606(8) 0.046(3) Uani 1 1 d . . .
H30A H 0.1222 0.5001 0.3448 0.055 Uiso 1 1 calc R . .
C31 C 0.2466(11) 0.4231(5) 0.3200(6) 0.029(2) Uani 1 1 d . . .
C32 C 0.2156(11) 0.3997(5) 0.2513(5) 0.025(2) Uani 1 1 d . . .
C33 C 0.1244(11) 0.4208(5) 0.2002(6) 0.031(2) Uani 1 1 d . . .
H33A H 0.0638 0.4565 0.2084 0.037 Uiso 1 1 calc R . .
C34 C 0.1264(11) 0.3872(5) 0.1370(6) 0.033(2) Uani 1 1 d . . .
C35 C 0.2145(11) 0.3357(5) 0.1238(6) 0.028(2) Uani 1 1 d . . .
H35A H 0.2128 0.3145 0.0797 0.033 Uiso 1 1 calc R . .
C36 C 0.3056(10) 0.3141(5) 0.1738(5) 0.0228(19) Uani 1 1 d . . .
H36A H 0.3659 0.2785 0.1644 0.027 Uiso 1 1 calc R . .
C37 C 0.3060(10) 0.3467(5) 0.2388(5) 0.0240(19) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.986(8) . ?
Cu1 P2 2.267(3) . ?
Cu1 P1 2.300(3) . ?
Cu1 Si1 2.801(3) . ?
Cu1 H1 1.85(13) . ?
P1 C3 1.849(12) . ?
P1 C18 1.875(12) . ?
P1 C15 1.881(13) . ?
P2 C9 1.840(11) . ?
P2 C21 1.857(10) . ?
P2 C24 1.879(11) . ?
Si1 C1 1.873(13) . ?
Si1 C8 1.886(12) . ?
Si1 C2 1.899(12) . ?
Si1 H1 1.59(13) . ?
N1 C37 1.363(13) . ?
N1 C26 1.402(13) . ?
I1 C29 2.085(11) . ?
I2 C34 2.103(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.368(17) . ?
C2 C7 1.374(17) . ?
C3 C4 1.396(17) . ?
C4 C5 1.397(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.37(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.406(18) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.399(16) . ?
C8 C13 1.401(17) . ?
C9 C10 1.396(18) . ?
C10 C11 1.373(19) . ?
C10 H10A 0.9500 . ?
C11 C12 1.36(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.382(19) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.50(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.541(18) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.53(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.49(2) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.510(16) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.522(17) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.503(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.546(17) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.381(16) . ?
C26 C31 1.422(15) . ?
C27 C28 1.416(16) . ?
C27 H27A 0.9500 . ?
C28 C29 1.409(19) . ?
C28 H28A 0.9500 . ?
C29 C30 1.406(19) . ?
C30 C31 1.376(16) . ?
C30 H30A 0.9500 . ?
C31 C32 1.437(15) . ?
C32 C33 1.403(15) . ?
C32 C37 1.413(13) . ?
C33 C34 1.392(17) . ?
C33 H33A 0.9500 . ?
C34 C35 1.380(17) . ?
C35 C36 1.390(14) . ?
C35 H35A 0.9500 . ?
C36 C37 1.413(14) . ?
C36 H36A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P2 116.7(3) . . ?
N1 Cu1 P1 117.7(3) . . ?
P2 Cu1 P1 123.19(11) . . ?
N1 Cu1 Si1 119.4(2) . . ?
P2 Cu1 Si1 82.92(10) . . ?
P1 Cu1 Si1 84.49(10) . . ?
N1 Cu1 H1 87(4) . . ?
P2 Cu1 H1 96(4) . . ?
P1 Cu1 H1 102(4) . . ?
Si1 Cu1 H1 33(4) . . ?
C3 P1 C18 105.7(6) . . ?
C3 P1 C15 102.5(6) . . ?
C18 P1 C15 103.1(6) . . ?
C3 P1 Cu1 107.3(4) . . ?
C18 P1 Cu1 123.3(4) . . ?
C15 P1 Cu1 112.9(4) . . ?
C9 P2 C21 104.0(5) . . ?
C9 P2 C24 104.0(5) . . ?
C21 P2 C24 105.0(5) . . ?
C9 P2 Cu1 113.4(4) . . ?
C21 P2 Cu1 112.9(4) . . ?
C24 P2 Cu1 116.2(4) . . ?
C1 Si1 C8 107.9(6) . . ?
C1 Si1 C2 110.2(6) . . ?
C8 Si1 C2 113.0(5) . . ?
C1 Si1 Cu1 135.2(5) . . ?
C8 Si1 Cu1 97.0(4) . . ?
C2 Si1 Cu1 92.4(4) . . ?
C1 Si1 H1 98(5) . . ?
C8 Si1 H1 104(5) . . ?
C2 Si1 H1 122(5) . . ?
Cu1 Si1 H1 39(5) . . ?
C37 N1 C26 104.6(8) . . ?
C37 N1 Cu1 126.2(7) . . ?
C26 N1 Cu1 128.8(7) . . ?
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 . . ?
C3 C2 C7 119.7(11) . . ?
C3 C2 Si1 127.2(9) . . ?
C7 C2 Si1 113.1(9) . . ?
C2 C3 C4 120.1(11) . . ?
C2 C3 P1 120.2(8) . . ?
C4 C3 P1 119.6(10) . . ?
C3 C4 C5 120.2(13) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 119.5(11) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C5 C6 C7 119.3(12) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C2 C7 C6 121.0(13) . . ?
C2 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C9 C8 C13 116.8(11) . . ?
C9 C8 Si1 124.9(9) . . ?
C13 C8 Si1 118.1(9) . . ?
C10 C9 C8 121.0(11) . . ?
C10 C9 P2 119.9(9) . . ?
C8 C9 P2 119.1(9) . . ?
C11 C10 C9 119.9(12) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C12 C11 C10 120.7(12) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 119.6(12) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C8 122.1(11) . . ?
C12 C13 H13A 119.0 . . ?
C8 C13 H13A 119.0 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C15 C16 110.1(13) . . ?
C14 C15 P1 110.7(9) . . ?
C16 C15 P1 114.6(9) . . ?
C14 C15 H15A 107.0 . . ?
C16 C15 H15A 107.0 . . ?
P1 C15 H15A 107.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C17 111.3(14) . . ?
C19 C18 P1 110.7(10) . . ?
C17 C18 P1 112.2(10) . . ?
C19 C18 H18A 107.5 . . ?
C17 C18 H18A 107.5 . . ?
P1 C18 H18A 107.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20 C21 C22 111.4(10) . . ?
C20 C21 P2 110.6(8) . . ?
C22 C21 P2 108.5(8) . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
P2 C21 H21A 108.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 C24 C25 111.0(10) . . ?
C23 C24 P2 116.2(9) . . ?
C25 C24 P2 109.9(8) . . ?
C23 C24 H24A 106.4 . . ?
C25 C24 H24A 106.4 . . ?
P2 C24 H24A 106.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N1 127.6(10) . . ?
C27 C26 C31 120.8(10) . . ?
N1 C26 C31 111.5(9) . . ?
C26 C27 C28 118.2(11) . . ?
C26 C27 H27A 120.9 . . ?
C28 C27 H27A 120.9 . . ?
C29 C28 C27 120.1(11) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C30 C29 C28 121.3(10) . . ?
C30 C29 I1 119.0(9) . . ?
C28 C29 I1 119.5(9) . . ?
C31 C30 C29 117.7(11) . . ?
C31 C30 H30A 121.1 . . ?
C29 C30 H30A 121.1 . . ?
C30 C31 C26 121.7(11) . . ?
C30 C31 C32 133.1(11) . . ?
C26 C31 C32 105.2(9) . . ?
C33 C32 C37 121.3(10) . . ?
C33 C32 C31 133.2(10) . . ?
C37 C32 C31 105.5(9) . . ?
C34 C33 C32 117.2(10) . . ?
C34 C33 H33A 121.4 . . ?
C32 C33 H33A 121.4 . . ?
C35 C34 C33 122.2(10) . . ?
C35 C34 I2 119.2(9) . . ?
C33 C34 I2 118.5(8) . . ?
C34 C35 C36 121.3(10) . . ?
C34 C35 H35A 119.3 . . ?
C36 C35 H35A 119.3 . . ?
C35 C36 C37 118.0(9) . . ?
C35 C36 H36A 121.0 . . ?
C37 C36 H36A 121.0 . . ?
N1 C37 C32 113.1(9) . . ?
N1 C37 C36 127.0(9) . . ?
C32 C37 C36 119.9(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
N1 Cu1 P1 C3 -145.4(5) . . . . ?
P2 Cu1 P1 C3 52.9(4) . . . . ?
Si1 Cu1 P1 C3 -25.0(4) . . . . ?
N1 Cu1 P1 C18 91.7(6) . . . . ?
P2 Cu1 P1 C18 -70.0(6) . . . . ?
Si1 Cu1 P1 C18 -147.8(5) . . . . ?
N1 Cu1 P1 C15 -33.2(6) . . . . ?
P2 Cu1 P1 C15 165.0(5) . . . . ?
Si1 Cu1 P1 C15 87.2(6) . . . . ?
N1 Cu1 P2 C9 104.9(4) . . . . ?
P1 Cu1 P2 C9 -93.2(4) . . . . ?
Si1 Cu1 P2 C9 -14.6(4) . . . . ?
N1 Cu1 P2 C21 -13.2(5) . . . . ?
P1 Cu1 P2 C21 148.8(4) . . . . ?
Si1 Cu1 P2 C21 -132.6(4) . . . . ?
N1 Cu1 P2 C24 -134.6(5) . . . . ?
P1 Cu1 P2 C24 27.3(4) . . . . ?
Si1 Cu1 P2 C24 106.0(4) . . . . ?
N1 Cu1 Si1 C1 18.1(8) . . . . ?
P2 Cu1 Si1 C1 134.8(7) . . . . ?
P1 Cu1 Si1 C1 -100.7(7) . . . . ?
N1 Cu1 Si1 C8 -106.1(5) . . . . ?
P2 Cu1 Si1 C8 10.6(3) . . . . ?
P1 Cu1 Si1 C8 135.1(3) . . . . ?
N1 Cu1 Si1 C2 140.3(5) . . . . ?
P2 Cu1 Si1 C2 -103.0(3) . . . . ?
P1 Cu1 Si1 C2 21.5(3) . . . . ?
P2 Cu1 N1 C37 103.9(9) . . . . ?
P1 Cu1 N1 C37 -59.1(9) . . . . ?
Si1 Cu1 N1 C37 -159.0(8) . . . . ?
P2 Cu1 N1 C26 -84.4(9) . . . . ?
P1 Cu1 N1 C26 112.7(9) . . . . ?
Si1 Cu1 N1 C26 12.8(10) . . . . ?
C1 Si1 C2 C3 125.1(11) . . . . ?
C8 Si1 C2 C3 -114.1(10) . . . . ?
Cu1 Si1 C2 C3 -15.5(10) . . . . ?
C1 Si1 C2 C7 -54.2(11) . . . . ?
C8 Si1 C2 C7 66.6(10) . . . . ?
Cu1 Si1 C2 C7 165.2(9) . . . . ?
C7 C2 C3 C4 -1.8(17) . . . . ?
Si1 C2 C3 C4 178.9(9) . . . . ?
C7 C2 C3 P1 175.8(10) . . . . ?
Si1 C2 C3 P1 -3.5(14) . . . . ?
C18 P1 C3 C2 158.6(9) . . . . ?
C15 P1 C3 C2 -93.7(10) . . . . ?
Cu1 P1 C3 C2 25.4(10) . . . . ?
C18 P1 C3 C4 -23.7(11) . . . . ?
C15 P1 C3 C4 84.0(11) . . . . ?
Cu1 P1 C3 C4 -157.0(9) . . . . ?
C2 C3 C4 C5 -0.4(19) . . . . ?
P1 C3 C4 C5 -178.0(11) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
C4 C5 C6 C7 -5(2) . . . . ?
C3 C2 C7 C6 0.9(19) . . . . ?
Si1 C2 C7 C6 -179.8(11) . . . . ?
C5 C6 C7 C2 2(2) . . . . ?
C1 Si1 C8 C9 -146.9(10) . . . . ?
C2 Si1 C8 C9 91.0(10) . . . . ?
Cu1 Si1 C8 C9 -4.7(9) . . . . ?
C1 Si1 C8 C13 26.9(10) . . . . ?
C2 Si1 C8 C13 -95.1(9) . . . . ?
Cu1 Si1 C8 C13 169.2(8) . . . . ?
C13 C8 C9 C10 -1.2(15) . . . . ?
Si1 C8 C9 C10 172.7(8) . . . . ?
C13 C8 C9 P2 179.4(8) . . . . ?
Si1 C8 C9 P2 -6.7(13) . . . . ?
C21 P2 C9 C10 -39.0(10) . . . . ?
C24 P2 C9 C10 70.8(10) . . . . ?
Cu1 P2 C9 C10 -162.0(8) . . . . ?
C21 P2 C9 C8 140.4(8) . . . . ?
C24 P2 C9 C8 -109.8(9) . . . . ?
Cu1 P2 C9 C8 17.4(9) . . . . ?
C8 C9 C10 C11 0.8(17) . . . . ?
P2 C9 C10 C11 -179.8(9) . . . . ?
C9 C10 C11 C12 1.3(19) . . . . ?
C10 C11 C12 C13 -2.8(19) . . . . ?
C11 C12 C13 C8 2.3(18) . . . . ?
C9 C8 C13 C12 -0.3(16) . . . . ?
Si1 C8 C13 C12 -174.7(9) . . . . ?
C3 P1 C15 C14 64.1(10) . . . . ?
C18 P1 C15 C14 173.7(9) . . . . ?
Cu1 P1 C15 C14 -51.0(10) . . . . ?
C3 P1 C15 C16 -61.1(13) . . . . ?
C18 P1 C15 C16 48.5(13) . . . . ?
Cu1 P1 C15 C16 -176.2(10) . . . . ?
C3 P1 C18 C19 -72.8(13) . . . . ?
C15 P1 C18 C19 179.9(13) . . . . ?
Cu1 P1 C18 C19 50.8(14) . . . . ?
C3 P1 C18 C17 162.2(10) . . . . ?
C15 P1 C18 C17 55.0(11) . . . . ?
Cu1 P1 C18 C17 -74.2(11) . . . . ?
C9 P2 C21 C20 -58.7(10) . . . . ?
C24 P2 C21 C20 -167.7(9) . . . . ?
Cu1 P2 C21 C20 64.7(9) . . . . ?
C9 P2 C21 C22 178.8(8) . . . . ?
C24 P2 C21 C22 69.8(9) . . . . ?
Cu1 P2 C21 C22 -57.8(8) . . . . ?
C9 P2 C24 C23 -74.3(10) . . . . ?
C21 P2 C24 C23 34.7(11) . . . . ?
Cu1 P2 C24 C23 160.2(8) . . . . ?
C9 P2 C24 C25 52.7(10) . . . . ?
C21 P2 C24 C25 161.8(9) . . . . ?
Cu1 P2 C24 C25 -72.7(10) . . . . ?
C37 N1 C26 C27 -178.1(12) . . . . ?
Cu1 N1 C26 C27 8.7(17) . . . . ?
C37 N1 C26 C31 2.0(12) . . . . ?
Cu1 N1 C26 C31 -171.1(8) . . . . ?
N1 C26 C27 C28 179.0(12) . . . . ?
C31 C26 C27 C28 -1.2(18) . . . . ?
C26 C27 C28 C29 3(2) . . . . ?
C27 C28 C29 C30 -3(2) . . . . ?
C27 C28 C29 I1 -177.5(10) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
I1 C29 C30 C31 175.6(10) . . . . ?
C29 C30 C31 C26 0.9(19) . . . . ?
C29 C30 C31 C32 -178.6(13) . . . . ?
C27 C26 C31 C30 -0.7(18) . . . . ?
N1 C26 C31 C30 179.1(11) . . . . ?
C27 C26 C31 C32 178.9(11) . . . . ?
N1 C26 C31 C32 -1.3(12) . . . . ?
C30 C31 C32 C33 2(2) . . . . ?
C26 C31 C32 C33 -177.0(12) . . . . ?
C30 C31 C32 C37 179.5(13) . . . . ?
C26 C31 C32 C37 0.0(12) . . . . ?
C37 C32 C33 C34 0.3(16) . . . . ?
C31 C32 C33 C34 176.9(11) . . . . ?
C32 C33 C34 C35 -0.6(16) . . . . ?
C32 C33 C34 I2 -177.1(8) . . . . ?
C33 C34 C35 C36 0.6(16) . . . . ?
I2 C34 C35 C36 177.0(8) . . . . ?
C34 C35 C36 C37 -0.1(15) . . . . ?
C26 N1 C37 C32 -2.1(12) . . . . ?
Cu1 N1 C37 C32 171.3(7) . . . . ?
C26 N1 C37 C36 176.5(10) . . . . ?
Cu1 N1 C37 C36 -10.1(16) . . . . ?
C33 C32 C37 N1 178.8(10) . . . . ?
C31 C32 C37 N1 1.3(12) . . . . ?
C33 C32 C37 C36 0.1(16) . . . . ?
C31 C32 C37 C36 -177.4(9) . . . . ?
C35 C36 C37 N1 -178.7(10) . . . . ?
C35 C36 C37 C32 -0.2(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.690
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.672
_refine_diff_density_max         2.948
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.165
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Pentane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_n0283a-1
_database_code_depnum_ccdc_archive 'CCDC 1497444'
_audit_update_record             
;
2016-08-11 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (PPMeP)Cu(Cbz)
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H47 Cu N P3, C4 H8 O'
_chemical_formula_sum            'C41 H55 Cu N O P3'
_chemical_formula_weight         734.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Pc

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

_cell_length_a                   10.1387(6)
_cell_length_b                   9.3035(6)
_cell_length_c                   20.6490(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.005(2)
_cell_angle_gamma                90.00
_cell_volume                     1933.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    43303
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.19

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9121
_exptl_absorpt_correction_T_max  0.9249
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43303
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         27.19
_reflns_number_total             8323
_reflns_number_gt                7314
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0466P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.070(9)
_refine_ls_number_reflns         8323
_refine_ls_number_parameters     424
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.43224(3) 0.56210(4) 0.541759(17) 0.02202(9) Uani 1 1 d . . .
P1 P 0.49226(7) 0.78426(8) 0.50903(4) 0.02228(16) Uani 1 1 d . . .
P2 P 0.65011(7) 0.50671(8) 0.56196(4) 0.02143(16) Uani 1 1 d . . .
P3 P 0.31513(8) 0.53033(9) 0.44071(4) 0.02498(17) Uani 1 1 d . . .
N1 N 0.3220(3) 0.5346(3) 0.61439(12) 0.0230(5) Uani 1 1 d . . .
C26 C 0.2478(3) 0.4157(3) 0.62489(13) 0.0207(6) Uani 1 1 d . . .
C37 C 0.2813(3) 0.6397(3) 0.65483(13) 0.0246(6) Uani 1 1 d . . .
C4 C 0.8700(3) 0.6941(4) 0.59211(14) 0.0283(7) Uani 1 1 d . . .
H4A H 0.9147 0.6137 0.6129 0.034 Uiso 1 1 calc R . .
O1 O 0.7734(3) 0.1090(4) 0.37008(15) 0.0627(8) Uani 1 1 d . . .
C27 C 0.2550(3) 0.2777(3) 0.59841(14) 0.0240(6) Uani 1 1 d . . .
H27A H 0.3152 0.2582 0.5677 0.029 Uiso 1 1 calc R . .
C31 C 0.1561(3) 0.4423(3) 0.67127(14) 0.0229(6) Uani 1 1 d . . .
C5 C 0.9367(3) 0.8235(4) 0.59018(15) 0.0290(7) Uani 1 1 d . . .
H5A H 1.0259 0.8321 0.6100 0.035 Uiso 1 1 calc R . .
C1 C 0.4360(3) 0.9701(3) 0.52224(16) 0.0293(7) Uani 1 1 d . . .
H1A H 0.4882 1.0377 0.4993 0.044 Uiso 1 1 calc R . .
H1B H 0.4482 0.9918 0.5690 0.044 Uiso 1 1 calc R . .
H1C H 0.3417 0.9793 0.5054 0.044 Uiso 1 1 calc R . .
C28 C 0.1747(3) 0.1717(3) 0.61718(15) 0.0285(7) Uani 1 1 d . . .
H28A H 0.1793 0.0784 0.5989 0.034 Uiso 1 1 calc R . .
C32 C 0.1783(3) 0.5902(3) 0.69013(14) 0.0249(6) Uani 1 1 d . . .
C36 C 0.3311(4) 0.7784(4) 0.66475(15) 0.0319(7) Uani 1 1 d . . .
H36A H 0.4020 0.8116 0.6425 0.038 Uiso 1 1 calc R . .
C18 C 0.7347(3) 0.4038(3) 0.50124(15) 0.0259(6) Uani 1 1 d . . .
H18A H 0.6797 0.3160 0.4901 0.031 Uiso 1 1 calc R . .
C30 C 0.0765(3) 0.3321(4) 0.68940(14) 0.0276(7) Uani 1 1 d . . .
H30A H 0.0156 0.3498 0.7200 0.033 Uiso 1 1 calc R . .
C11 C 0.4206(3) 0.7592(4) 0.28307(15) 0.0347(8) Uani 1 1 d . . .
H11A H 0.4042 0.7543 0.2368 0.042 Uiso 1 1 calc R . .
C35 C 0.2746(4) 0.8669(4) 0.70790(16) 0.0382(9) Uani 1 1 d . . .
H35A H 0.3081 0.9616 0.7155 0.046 Uiso 1 1 calc R . .
C10 C 0.3668(3) 0.6579(4) 0.32094(15) 0.0303(7) Uani 1 1 d . . .
H10A H 0.3134 0.5833 0.3001 0.036 Uiso 1 1 calc R . .
C29 C 0.0852(3) 0.1971(4) 0.66314(15) 0.0313(7) Uani 1 1 d . . .
H29A H 0.0311 0.1213 0.6759 0.038 Uiso 1 1 calc R . .
C13 C 0.5219(3) 0.8751(4) 0.38081(15) 0.0300(7) Uani 1 1 d . . .
H13A H 0.5755 0.9504 0.4010 0.036 Uiso 1 1 calc R . .
C2 C 0.6716(3) 0.7992(3) 0.53407(13) 0.0230(6) Uani 1 1 d . . .
C17 C 0.8750(3) 0.3519(4) 0.52297(18) 0.0368(8) Uani 1 1 d . . .
H17A H 0.9084 0.2994 0.4872 0.055 Uiso 1 1 calc R . .
H17B H 0.8746 0.2882 0.5607 0.055 Uiso 1 1 calc R . .
H17C H 0.9326 0.4347 0.5350 0.055 Uiso 1 1 calc R . .
C19 C 0.7311(4) 0.4916(4) 0.43802(16) 0.0331(7) Uani 1 1 d . . .
H19A H 0.7752 0.4375 0.4061 0.050 Uiso 1 1 calc R . .
H19B H 0.7771 0.5832 0.4474 0.050 Uiso 1 1 calc R . .
H19C H 0.6385 0.5100 0.4203 0.050 Uiso 1 1 calc R . .
C3 C 0.7388(3) 0.6796(3) 0.56415(14) 0.0237(6) Uani 1 1 d . . .
C9 C 0.3886(3) 0.6616(3) 0.38892(14) 0.0240(6) Uani 1 1 d . . .
C12 C 0.4985(3) 0.8678(4) 0.31303(17) 0.0367(8) Uani 1 1 d . . .
H12A H 0.5363 0.9377 0.2873 0.044 Uiso 1 1 calc R . .
C8 C 0.4681(3) 0.7740(3) 0.41909(14) 0.0246(6) Uani 1 1 d . . .
C16 C 0.6479(4) 0.2706(4) 0.64240(17) 0.0376(8) Uani 1 1 d . . .
H16A H 0.6773 0.2246 0.6844 0.056 Uiso 1 1 calc R . .
H16B H 0.6778 0.2134 0.6071 0.056 Uiso 1 1 calc R . .
H16C H 0.5507 0.2767 0.6362 0.056 Uiso 1 1 calc R . .
C33 C 0.1223(3) 0.6837(4) 0.73216(15) 0.0316(7) Uani 1 1 d . . .
H33A H 0.0516 0.6524 0.7549 0.038 Uiso 1 1 calc R . .
C24 C 0.2969(3) 0.3662(4) 0.38925(16) 0.0335(7) Uani 1 1 d . . .
H24A H 0.2514 0.3949 0.3455 0.040 Uiso 1 1 calc R . .
C34 C 0.1704(4) 0.8204(4) 0.74018(16) 0.0374(8) Uani 1 1 d . . .
H34A H 0.1318 0.8846 0.7683 0.045 Uiso 1 1 calc R . .
C15 C 0.7069(3) 0.4218(3) 0.64160(16) 0.0294(7) Uani 1 1 d . . .
H15A H 0.8061 0.4146 0.6470 0.035 Uiso 1 1 calc R . .
C22 C 0.0601(4) 0.5986(5) 0.37123(18) 0.0471(10) Uani 1 1 d . . .
H22A H -0.0298 0.6335 0.3750 0.071 Uiso 1 1 calc R . .
H22B H 0.0552 0.5014 0.3527 0.071 Uiso 1 1 calc R . .
H22C H 0.1032 0.6628 0.3426 0.071 Uiso 1 1 calc R . .
C7 C 0.7427(3) 0.9287(3) 0.53141(15) 0.0281(7) Uani 1 1 d . . .
H7A H 0.7000 1.0096 0.5100 0.034 Uiso 1 1 calc R . .
C20 C 0.1388(4) 0.7416(5) 0.47069(19) 0.0493(10) Uani 1 1 d . . .
H20A H 0.0467 0.7745 0.4696 0.074 Uiso 1 1 calc R . .
H20B H 0.1887 0.8102 0.4471 0.074 Uiso 1 1 calc R . .
H20C H 0.1797 0.7348 0.5161 0.074 Uiso 1 1 calc R . .
C23 C 0.2087(5) 0.2557(4) 0.41784(19) 0.0502(11) Uani 1 1 d . . .
H23A H 0.2001 0.1702 0.3899 0.075 Uiso 1 1 calc R . .
H23B H 0.1206 0.2973 0.4202 0.075 Uiso 1 1 calc R . .
H23C H 0.2487 0.2288 0.4618 0.075 Uiso 1 1 calc R . .
C6 C 0.8721(3) 0.9404(3) 0.55906(16) 0.0309(7) Uani 1 1 d . . .
H6A H 0.9179 1.0291 0.5569 0.037 Uiso 1 1 calc R . .
C21 C 0.1407(3) 0.5953(4) 0.43869(17) 0.0359(8) Uani 1 1 d . . .
H21A H 0.0945 0.5274 0.4659 0.043 Uiso 1 1 calc R . .
C25 C 0.4309(4) 0.3033(4) 0.3792(2) 0.0517(11) Uani 1 1 d . . .
H25A H 0.4178 0.2172 0.3518 0.078 Uiso 1 1 calc R . .
H25B H 0.4795 0.2774 0.4215 0.078 Uiso 1 1 calc R . .
H25C H 0.4821 0.3745 0.3577 0.078 Uiso 1 1 calc R . .
C14 C 0.6645(4) 0.5125(4) 0.69638(16) 0.0441(9) Uani 1 1 d . . .
H14A H 0.6948 0.4671 0.7384 0.066 Uiso 1 1 calc R . .
H14B H 0.5674 0.5206 0.6911 0.066 Uiso 1 1 calc R . .
H14C H 0.7038 0.6086 0.6950 0.066 Uiso 1 1 calc R . .
C41 C 0.8702(5) 0.0025(6) 0.3696(3) 0.0674(13) Uani 1 1 d . . .
H41A H 0.8532 -0.0765 0.3997 0.081 Uiso 1 1 calc R . .
H41B H 0.9594 0.0428 0.3838 0.081 Uiso 1 1 calc R . .
C38 C 0.7690(7) 0.1818(5) 0.3100(2) 0.0779(17) Uani 1 1 d . . .
H38A H 0.8344 0.2613 0.3135 0.093 Uiso 1 1 calc R . .
H38B H 0.6794 0.2226 0.2974 0.093 Uiso 1 1 calc R . .
C40 C 0.8627(5) -0.0520(5) 0.3012(2) 0.0623(12) Uani 1 1 d . . .
H40A H 0.8056 -0.1384 0.2951 0.075 Uiso 1 1 calc R . .
H40B H 0.9522 -0.0759 0.2898 0.075 Uiso 1 1 calc R . .
C39 C 0.8018(5) 0.0737(5) 0.2601(2) 0.0652(14) Uani 1 1 d . . .
H39A H 0.8661 0.1138 0.2324 0.078 Uiso 1 1 calc R . .
H39B H 0.7207 0.0432 0.2318 0.078 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.993(2) . ?
Cu1 P2 2.2571(9) . ?
Cu1 P1 2.2802(8) . ?
Cu1 P3 2.2905(8) . ?
P1 C2 1.834(3) . ?
P1 C8 1.846(3) . ?
P1 C1 1.851(3) . ?
P2 C3 1.840(3) . ?
P2 C15 1.852(3) . ?
P2 C18 1.867(3) . ?
P3 C9 1.840(3) . ?
P3 C24 1.857(3) . ?
P3 C21 1.865(3) . ?
N1 C26 1.370(4) . ?
N1 C37 1.381(4) . ?
C26 C27 1.400(4) . ?
C26 C31 1.435(4) . ?
C37 C36 1.392(5) . ?
C37 C32 1.421(4) . ?
C4 C5 1.383(4) . ?
C4 C3 1.391(4) . ?
C4 H4A 0.9500 . ?
O1 C41 1.395(6) . ?
O1 C38 1.409(6) . ?
C27 C28 1.365(4) . ?
C27 H27A 0.9500 . ?
C31 C30 1.385(4) . ?
C31 C32 1.440(4) . ?
C5 C6 1.386(5) . ?
C5 H5A 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C28 C29 1.411(5) . ?
C28 H28A 0.9500 . ?
C32 C33 1.397(4) . ?
C36 C35 1.387(5) . ?
C36 H36A 0.9500 . ?
C18 C17 1.517(5) . ?
C18 C19 1.536(5) . ?
C18 H18A 1.0000 . ?
C30 C29 1.375(5) . ?
C30 H30A 0.9500 . ?
C11 C10 1.378(5) . ?
C11 C12 1.382(5) . ?
C11 H11A 0.9500 . ?
C35 C34 1.386(6) . ?
C35 H35A 0.9500 . ?
C10 C9 1.395(4) . ?
C10 H10A 0.9500 . ?
C29 H29A 0.9500 . ?
C13 C8 1.383(4) . ?
C13 C12 1.392(5) . ?
C13 H13A 0.9500 . ?
C2 C7 1.408(4) . ?
C2 C3 1.408(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C9 C8 1.417(4) . ?
C12 H12A 0.9500 . ?
C16 C15 1.530(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C33 C34 1.365(5) . ?
C33 H33A 0.9500 . ?
C24 C25 1.517(5) . ?
C24 C23 1.528(5) . ?
C24 H24A 1.0000 . ?
C34 H34A 0.9500 . ?
C15 C14 1.516(5) . ?
C15 H15A 1.0000 . ?
C22 C21 1.527(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C7 C6 1.371(5) . ?
C7 H7A 0.9500 . ?
C20 C21 1.514(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C6 H6A 0.9500 . ?
C21 H21A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C41 C40 1.493(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C38 C39 1.507(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 C39 1.531(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 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
N1 Cu1 P2 117.23(8) . . ?
N1 Cu1 P1 122.26(7) . . ?
P2 Cu1 P1 88.35(3) . . ?
N1 Cu1 P3 113.14(8) . . ?
P2 Cu1 P3 121.72(3) . . ?
P1 Cu1 P3 88.53(3) . . ?
C2 P1 C8 107.04(13) . . ?
C2 P1 C1 101.57(15) . . ?
C8 P1 C1 101.00(14) . . ?
C2 P1 Cu1 106.04(10) . . ?
C8 P1 Cu1 104.12(10) . . ?
C1 P1 Cu1 134.80(11) . . ?
C3 P2 C15 104.66(14) . . ?
C3 P2 C18 101.63(14) . . ?
C15 P2 C18 105.01(15) . . ?
C3 P2 Cu1 105.61(10) . . ?
C15 P2 Cu1 116.94(12) . . ?
C18 P2 Cu1 120.80(11) . . ?
C9 P3 C24 103.44(15) . . ?
C9 P3 C21 102.81(14) . . ?
C24 P3 C21 103.06(17) . . ?
C9 P3 Cu1 104.02(10) . . ?
C24 P3 Cu1 129.19(11) . . ?
C21 P3 Cu1 111.31(11) . . ?
C26 N1 C37 105.4(2) . . ?
C26 N1 Cu1 126.3(2) . . ?
C37 N1 Cu1 126.9(2) . . ?
N1 C26 C27 128.5(3) . . ?
N1 C26 C31 112.3(3) . . ?
C27 C26 C31 119.2(3) . . ?
N1 C37 C36 128.0(3) . . ?
N1 C37 C32 111.9(3) . . ?
C36 C37 C32 120.1(3) . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C41 O1 C38 106.4(4) . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C30 C31 C26 119.9(3) . . ?
C30 C31 C32 135.3(3) . . ?
C26 C31 C32 104.7(3) . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C27 C28 C29 121.6(3) . . ?
C27 C28 H28A 119.2 . . ?
C29 C28 H28A 119.2 . . ?
C33 C32 C37 119.8(3) . . ?
C33 C32 C31 134.5(3) . . ?
C37 C32 C31 105.7(3) . . ?
C35 C36 C37 118.3(3) . . ?
C35 C36 H36A 120.9 . . ?
C37 C36 H36A 120.9 . . ?
C17 C18 C19 110.2(3) . . ?
C17 C18 P2 117.1(2) . . ?
C19 C18 P2 109.5(2) . . ?
C17 C18 H18A 106.5 . . ?
C19 C18 H18A 106.5 . . ?
P2 C18 H18A 106.5 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C34 C35 C36 121.5(3) . . ?
C34 C35 H35A 119.3 . . ?
C36 C35 H35A 119.3 . . ?
C11 C10 C9 122.0(3) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C30 C29 C28 119.7(3) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C8 C13 C12 120.7(3) . . ?
C8 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C7 C2 C3 118.1(3) . . ?
C7 C2 P1 123.2(2) . . ?
C3 C2 P1 118.3(2) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 P2 122.3(2) . . ?
C2 C3 P2 118.1(2) . . ?
C10 C9 C8 118.2(3) . . ?
C10 C9 P3 122.9(2) . . ?
C8 C9 P3 118.9(2) . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C13 C8 C9 119.6(3) . . ?
C13 C8 P1 121.8(2) . . ?
C9 C8 P1 118.6(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C34 C33 C32 119.3(3) . . ?
C34 C33 H33A 120.4 . . ?
C32 C33 H33A 120.4 . . ?
C25 C24 C23 111.7(3) . . ?
C25 C24 P3 111.6(2) . . ?
C23 C24 P3 110.7(2) . . ?
C25 C24 H24A 107.5 . . ?
C23 C24 H24A 107.5 . . ?
P3 C24 H24A 107.5 . . ?
C33 C34 C35 121.0(3) . . ?
C33 C34 H34A 119.5 . . ?
C35 C34 H34A 119.5 . . ?
C14 C15 C16 110.9(3) . . ?
C14 C15 P2 109.8(2) . . ?
C16 C15 P2 108.8(2) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
P2 C15 H15A 109.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 C2 121.3(3) . . ?
C6 C7 H7A 119.3 . . ?
C2 C7 H7A 119.3 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C20 C21 C22 110.3(3) . . ?
C20 C21 P3 110.1(2) . . ?
C22 C21 P3 115.3(3) . . ?
C20 C21 H21A 106.9 . . ?
C22 C21 H21A 106.9 . . ?
P3 C21 H21A 106.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C41 C40 107.0(4) . . ?
O1 C41 H41A 110.3 . . ?
C40 C41 H41A 110.3 . . ?
O1 C41 H41B 110.3 . . ?
C40 C41 H41B 110.3 . . ?
H41A C41 H41B 108.6 . . ?
O1 C38 C39 107.2(4) . . ?
O1 C38 H38A 110.3 . . ?
C39 C38 H38A 110.3 . . ?
O1 C38 H38B 110.3 . . ?
C39 C38 H38B 110.3 . . ?
H38A C38 H38B 108.5 . . ?
C41 C40 C39 103.7(4) . . ?
C41 C40 H40A 111.0 . . ?
C39 C40 H40A 111.0 . . ?
C41 C40 H40B 111.0 . . ?
C39 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
C38 C39 C40 103.7(4) . . ?
C38 C39 H39A 111.0 . . ?
C40 C39 H39A 111.0 . . ?
C38 C39 H39B 111.0 . . ?
C40 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 P1 C2 109.98(13) . . . . ?
P2 Cu1 P1 C2 -11.56(10) . . . . ?
P3 Cu1 P1 C2 -133.36(10) . . . . ?
N1 Cu1 P1 C8 -137.26(13) . . . . ?
P2 Cu1 P1 C8 101.20(10) . . . . ?
P3 Cu1 P1 C8 -20.60(10) . . . . ?
N1 Cu1 P1 C1 -15.45(18) . . . . ?
P2 Cu1 P1 C1 -136.99(16) . . . . ?
P3 Cu1 P1 C1 101.21(16) . . . . ?
N1 Cu1 P2 C3 -109.63(12) . . . . ?
P1 Cu1 P2 C3 16.23(10) . . . . ?
P3 Cu1 P2 C3 103.48(10) . . . . ?
N1 Cu1 P2 C15 6.27(15) . . . . ?
P1 Cu1 P2 C15 132.12(12) . . . . ?
P3 Cu1 P2 C15 -140.62(12) . . . . ?
N1 Cu1 P2 C18 136.15(15) . . . . ?
P1 Cu1 P2 C18 -98.00(12) . . . . ?
P3 Cu1 P2 C18 -10.74(13) . . . . ?
N1 Cu1 P3 C9 145.05(12) . . . . ?
P2 Cu1 P3 C9 -66.83(11) . . . . ?
P1 Cu1 P3 C9 20.32(10) . . . . ?
N1 Cu1 P3 C24 -94.11(17) . . . . ?
P2 Cu1 P3 C24 54.01(15) . . . . ?
P1 Cu1 P3 C24 141.16(15) . . . . ?
N1 Cu1 P3 C21 35.01(15) . . . . ?
P2 Cu1 P3 C21 -176.87(13) . . . . ?
P1 Cu1 P3 C21 -89.72(13) . . . . ?
P2 Cu1 N1 C26 -94.8(2) . . . . ?
P1 Cu1 N1 C26 158.6(2) . . . . ?
P3 Cu1 N1 C26 54.9(3) . . . . ?
P2 Cu1 N1 C37 100.8(2) . . . . ?
P1 Cu1 N1 C37 -5.9(3) . . . . ?
P3 Cu1 N1 C37 -109.6(2) . . . . ?
C37 N1 C26 C27 -176.5(3) . . . . ?
Cu1 N1 C26 C27 16.4(4) . . . . ?
C37 N1 C26 C31 1.1(3) . . . . ?
Cu1 N1 C26 C31 -166.05(19) . . . . ?
C26 N1 C37 C36 176.5(3) . . . . ?
Cu1 N1 C37 C36 -16.4(4) . . . . ?
C26 N1 C37 C32 -1.6(3) . . . . ?
Cu1 N1 C37 C32 165.4(2) . . . . ?
N1 C26 C27 C28 177.5(3) . . . . ?
C31 C26 C27 C28 0.1(4) . . . . ?
N1 C26 C31 C30 -177.7(3) . . . . ?
C27 C26 C31 C30 0.1(4) . . . . ?
N1 C26 C31 C32 -0.2(3) . . . . ?
C27 C26 C31 C32 177.6(3) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C26 C27 C28 C29 -0.6(5) . . . . ?
N1 C37 C32 C33 -178.2(3) . . . . ?
C36 C37 C32 C33 3.5(4) . . . . ?
N1 C37 C32 C31 1.5(3) . . . . ?
C36 C37 C32 C31 -176.8(3) . . . . ?
C30 C31 C32 C33 -4.1(6) . . . . ?
C26 C31 C32 C33 178.9(3) . . . . ?
C30 C31 C32 C37 176.2(3) . . . . ?
C26 C31 C32 C37 -0.8(3) . . . . ?
N1 C37 C36 C35 179.8(3) . . . . ?
C32 C37 C36 C35 -2.2(5) . . . . ?
C3 P2 C18 C17 72.8(3) . . . . ?
C15 P2 C18 C17 -36.1(3) . . . . ?
Cu1 P2 C18 C17 -171.0(2) . . . . ?
C3 P2 C18 C19 -53.5(2) . . . . ?
C15 P2 C18 C19 -162.3(2) . . . . ?
Cu1 P2 C18 C19 62.8(2) . . . . ?
C26 C31 C30 C29 0.1(4) . . . . ?
C32 C31 C30 C29 -176.5(3) . . . . ?
C37 C36 C35 C34 -0.6(5) . . . . ?
C12 C11 C10 C9 0.1(5) . . . . ?
C31 C30 C29 C28 -0.6(5) . . . . ?
C27 C28 C29 C30 0.8(5) . . . . ?
C8 P1 C2 C7 79.2(3) . . . . ?
C1 P1 C2 C7 -26.3(3) . . . . ?
Cu1 P1 C2 C7 -170.1(2) . . . . ?
C8 P1 C2 C3 -108.1(2) . . . . ?
C1 P1 C2 C3 146.4(2) . . . . ?
Cu1 P1 C2 C3 2.6(2) . . . . ?
C5 C4 C3 C2 -0.9(4) . . . . ?
C5 C4 C3 P2 176.6(2) . . . . ?
C7 C2 C3 C4 2.3(4) . . . . ?
P1 C2 C3 C4 -170.7(2) . . . . ?
C7 C2 C3 P2 -175.3(2) . . . . ?
P1 C2 C3 P2 11.6(3) . . . . ?
C15 P2 C3 C4 38.4(3) . . . . ?
C18 P2 C3 C4 -70.7(3) . . . . ?
Cu1 P2 C3 C4 162.4(2) . . . . ?
C15 P2 C3 C2 -144.0(2) . . . . ?
C18 P2 C3 C2 106.9(2) . . . . ?
Cu1 P2 C3 C2 -20.0(2) . . . . ?
C11 C10 C9 C8 0.3(5) . . . . ?
C11 C10 C9 P3 178.6(3) . . . . ?
C24 P3 C9 C10 28.9(3) . . . . ?
C21 P3 C9 C10 -78.2(3) . . . . ?
Cu1 P3 C9 C10 165.7(2) . . . . ?
C24 P3 C9 C8 -152.9(2) . . . . ?
C21 P3 C9 C8 100.1(3) . . . . ?
Cu1 P3 C9 C8 -16.0(2) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C8 C13 C12 C11 0.2(5) . . . . ?
C12 C13 C8 C9 0.2(5) . . . . ?
C12 C13 C8 P1 -177.8(3) . . . . ?
C10 C9 C8 C13 -0.4(4) . . . . ?
P3 C9 C8 C13 -178.8(2) . . . . ?
C10 C9 C8 P1 177.7(2) . . . . ?
P3 C9 C8 P1 -0.7(3) . . . . ?
C2 P1 C8 C13 -52.8(3) . . . . ?
C1 P1 C8 C13 53.1(3) . . . . ?
Cu1 P1 C8 C13 -164.8(2) . . . . ?
C2 P1 C8 C9 129.2(2) . . . . ?
C1 P1 C8 C9 -124.9(2) . . . . ?
Cu1 P1 C8 C9 17.2(2) . . . . ?
C37 C32 C33 C34 -2.0(5) . . . . ?
C31 C32 C33 C34 178.4(3) . . . . ?
C9 P3 C24 C25 67.8(3) . . . . ?
C21 P3 C24 C25 174.6(3) . . . . ?
Cu1 P3 C24 C25 -53.3(3) . . . . ?
C9 P3 C24 C23 -167.1(3) . . . . ?
C21 P3 C24 C23 -60.3(3) . . . . ?
Cu1 P3 C24 C23 71.8(3) . . . . ?
C32 C33 C34 C35 -0.8(5) . . . . ?
C36 C35 C34 C33 2.1(5) . . . . ?
C3 P2 C15 C14 63.3(3) . . . . ?
C18 P2 C15 C14 169.9(2) . . . . ?
Cu1 P2 C15 C14 -53.1(3) . . . . ?
C3 P2 C15 C16 -175.1(2) . . . . ?
C18 P2 C15 C16 -68.5(3) . . . . ?
Cu1 P2 C15 C16 68.5(3) . . . . ?
C3 C2 C7 C6 -2.1(4) . . . . ?
P1 C2 C7 C6 170.6(2) . . . . ?
C2 C7 C6 C5 0.4(5) . . . . ?
C4 C5 C6 C7 1.1(5) . . . . ?
C9 P3 C21 C20 -64.7(3) . . . . ?
C24 P3 C21 C20 -172.0(3) . . . . ?
Cu1 P3 C21 C20 46.2(3) . . . . ?
C9 P3 C21 C22 60.9(3) . . . . ?
C24 P3 C21 C22 -46.4(3) . . . . ?
Cu1 P3 C21 C22 171.7(3) . . . . ?
C38 O1 C41 C40 -35.8(5) . . . . ?
C41 O1 C38 C39 32.1(6) . . . . ?
O1 C41 C40 C39 24.7(5) . . . . ?
O1 C38 C39 C40 -15.7(6) . . . . ?
C41 C40 C39 C38 -5.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.19
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.097
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Pentane'
_chemical_properties_physical    ', Air-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_0324a-1
_database_code_depnum_ccdc_archive 'CCDC 1497443'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (PPMeP)CuCl
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H39 Cl Cu P3'
_chemical_formula_sum            'C25 H39 Cl Cu P3'
_chemical_formula_weight         531.46

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.5183(6)
_cell_length_b                   16.4152(9)
_cell_length_c                   15.7633(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.452(3)
_cell_angle_gamma                90.00
_cell_volume                     2692.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    40085
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.29

_exptl_crystal_description       platy
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7861
_exptl_absorpt_correction_T_max  0.9172
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40085
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         28.29
_reflns_number_total             6638
_reflns_number_gt                5760
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0477P)²+5.5240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6638
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.40668(3) 0.58586(2) 0.68872(2) 0.01637(10) Uani 1 1 d . . .
P1 P 0.50014(7) 0.62358(4) 0.57101(4) 0.01598(15) Uani 1 1 d . . .
P3 P 0.60915(7) 0.57696(4) 0.76284(5) 0.01656(15) Uani 1 1 d . . .
Cl1 Cl 0.27501(7) 0.47664(5) 0.69587(5) 0.02785(17) Uani 1 1 d . . .
P2 P 0.29581(7) 0.70458(4) 0.67601(5) 0.01868(16) Uani 1 1 d . . .
C2 C 0.4957(3) 0.73592(17) 0.58148(17) 0.0184(5) Uani 1 1 d . . .
C8 C 0.6705(3) 0.59531(17) 0.59671(19) 0.0186(6) Uani 1 1 d . . .
C3 C 0.4034(3) 0.77222(17) 0.62635(18) 0.0192(6) Uani 1 1 d . . .
C7 C 0.5833(3) 0.78516(19) 0.54638(19) 0.0232(6) Uani 1 1 d . . .
H7 H 0.6459 0.7609 0.5166 0.028 Uiso 1 1 calc R . .
C21 C 0.6445(3) 0.48482(18) 0.82934(19) 0.0212(6) Uani 1 1 d . . .
H21 H 0.7381 0.4844 0.8529 0.025 Uiso 1 1 calc R . .
C9 C 0.7167(3) 0.56965(18) 0.68125(19) 0.0197(6) Uani 1 1 d . . .
C1 C 0.4703(3) 0.61134(19) 0.45342(19) 0.0235(6) Uani 1 1 d . . .
H1A H 0.5172 0.6535 0.4267 0.035 Uiso 1 1 calc R . .
H1B H 0.3781 0.6166 0.4331 0.035 Uiso 1 1 calc R . .
H1C H 0.4999 0.5574 0.4381 0.035 Uiso 1 1 calc R . .
C13 C 0.7506(3) 0.58908(18) 0.5336(2) 0.0234(6) Uani 1 1 d . . .
H13 H 0.7199 0.6063 0.4768 0.028 Uiso 1 1 calc R . .
C14 C 0.1645(3) 0.6621(2) 0.5148(2) 0.0286(7) Uani 1 1 d . . .
H14A H 0.0821 0.6585 0.4768 0.043 Uiso 1 1 calc R . .
H14B H 0.1981 0.6071 0.5279 0.043 Uiso 1 1 calc R . .
H14C H 0.2257 0.6931 0.4864 0.043 Uiso 1 1 calc R . .
C24 C 0.6829(3) 0.66036(19) 0.83437(19) 0.0229(6) Uani 1 1 d . . .
H24 H 0.6210 0.6731 0.8750 0.028 Uiso 1 1 calc R . .
C11 C 0.9204(3) 0.5328(2) 0.6357(2) 0.0289(7) Uani 1 1 d . . .
H11 H 1.0051 0.5116 0.6488 0.035 Uiso 1 1 calc R . .
C10 C 0.8421(3) 0.5384(2) 0.6992(2) 0.0267(7) Uani 1 1 d . . .
H10 H 0.8740 0.5209 0.7558 0.032 Uiso 1 1 calc R . .
C5 C 0.4879(4) 0.90557(19) 0.5986(2) 0.0305(7) Uani 1 1 d . . .
H5 H 0.4849 0.9632 0.6038 0.037 Uiso 1 1 calc R . .
C15 C 0.1447(3) 0.7050(2) 0.5981(2) 0.0249(6) Uani 1 1 d . . .
H15 H 0.0802 0.6724 0.6242 0.030 Uiso 1 1 calc R . .
C6 C 0.5794(3) 0.8694(2) 0.5548(2) 0.0286(7) Uani 1 1 d . . .
H6 H 0.6391 0.9024 0.5307 0.034 Uiso 1 1 calc R . .
C20 C 0.6131(3) 0.40784(18) 0.7752(2) 0.0274(7) Uani 1 1 d . . .
H20A H 0.6328 0.3596 0.8113 0.041 Uiso 1 1 calc R . .
H20B H 0.6647 0.4070 0.7283 0.041 Uiso 1 1 calc R . .
H20C H 0.5216 0.4078 0.7515 0.041 Uiso 1 1 calc R . .
C12 C 0.8740(3) 0.5582(2) 0.5528(2) 0.0281(7) Uani 1 1 d . . .
H12 H 0.9271 0.5544 0.5092 0.034 Uiso 1 1 calc R . .
C4 C 0.4015(3) 0.85740(18) 0.6345(2) 0.0257(6) Uani 1 1 d . . .
H4 H 0.3403 0.8823 0.6649 0.031 Uiso 1 1 calc R . .
C18 C 0.2497(3) 0.7601(2) 0.7689(2) 0.0277(7) Uani 1 1 d . . .
H18 H 0.2172 0.8153 0.7498 0.033 Uiso 1 1 calc R . .
C22 C 0.5668(4) 0.4881(2) 0.9043(2) 0.0295(7) Uani 1 1 d . . .
H22A H 0.4748 0.4889 0.8820 0.044 Uiso 1 1 calc R . .
H22B H 0.5895 0.5375 0.9381 0.044 Uiso 1 1 calc R . .
H22C H 0.5864 0.4401 0.9408 0.044 Uiso 1 1 calc R . .
C25 C 0.6964(4) 0.7378(2) 0.7826(2) 0.0311(7) Uani 1 1 d . . .
H25A H 0.7226 0.7831 0.8218 0.047 Uiso 1 1 calc R . .
H25B H 0.6137 0.7507 0.7479 0.047 Uiso 1 1 calc R . .
H25C H 0.7614 0.7293 0.7449 0.047 Uiso 1 1 calc R . .
C19 C 0.3652(4) 0.7695(3) 0.8392(2) 0.0410(9) Uani 1 1 d . . .
H19A H 0.3393 0.7995 0.8877 0.061 Uiso 1 1 calc R . .
H19B H 0.4333 0.7997 0.8166 0.061 Uiso 1 1 calc R . .
H19C H 0.3972 0.7156 0.8585 0.061 Uiso 1 1 calc R . .
C23 C 0.8119(3) 0.6401(2) 0.8894(2) 0.0323(7) Uani 1 1 d . . .
H23A H 0.8755 0.6267 0.8520 0.049 Uiso 1 1 calc R . .
H23B H 0.8009 0.5934 0.9263 0.049 Uiso 1 1 calc R . .
H23C H 0.8416 0.6873 0.9250 0.049 Uiso 1 1 calc R . .
C16 C 0.0865(4) 0.7895(2) 0.5789(2) 0.0380(9) Uani 1 1 d . . .
H16A H 0.1458 0.8229 0.5512 0.057 Uiso 1 1 calc R . .
H16B H 0.0718 0.8154 0.6326 0.057 Uiso 1 1 calc R . .
H16C H 0.0046 0.7843 0.5406 0.057 Uiso 1 1 calc R . .
C17 C 0.1416(4) 0.7126(3) 0.8020(3) 0.0426(9) Uani 1 1 d . . .
H17A H 0.1698 0.6565 0.8152 0.064 Uiso 1 1 calc R . .
H17B H 0.0654 0.7121 0.7580 0.064 Uiso 1 1 calc R . .
H17C H 0.1205 0.7388 0.8540 0.064 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2647(8) . ?
Cu1 P3 2.2782(8) . ?
Cu1 Cl1 2.2783(8) . ?
Cu1 P1 2.3085(8) . ?
P1 C8 1.837(3) . ?
P1 C1 1.845(3) . ?
P1 C2 1.853(3) . ?
P3 C9 1.837(3) . ?
P3 C21 1.847(3) . ?
P3 C24 1.868(3) . ?
P2 C3 1.840(3) . ?
P2 C18 1.849(3) . ?
P2 C15 1.860(3) . ?
C2 C7 1.399(4) . ?
C2 C3 1.415(4) . ?
C8 C13 1.398(4) . ?
C8 C9 1.414(4) . ?
C3 C4 1.404(4) . ?
C7 C6 1.390(4) . ?
C21 C20 1.533(4) . ?
C21 C22 1.534(4) . ?
C9 C10 1.405(4) . ?
C13 C12 1.385(5) . ?
C14 C15 1.530(4) . ?
C24 C25 1.529(4) . ?
C24 C23 1.536(4) . ?
C11 C12 1.390(5) . ?
C11 C10 1.390(5) . ?
C5 C4 1.387(5) . ?
C5 C6 1.397(5) . ?
C15 C16 1.528(5) . ?
C18 C19 1.528(5) . ?
C18 C17 1.532(5) . ?

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
P2 Cu1 P3 122.07(3) . . ?
P2 Cu1 Cl1 111.88(3) . . ?
P3 Cu1 Cl1 116.96(3) . . ?
P2 Cu1 P1 88.43(3) . . ?
P3 Cu1 P1 87.30(3) . . ?
Cl1 Cu1 P1 125.78(3) . . ?
C8 P1 C1 102.14(14) . . ?
C8 P1 C2 105.55(13) . . ?
C1 P1 C2 101.25(13) . . ?
C8 P1 Cu1 105.77(10) . . ?
C1 P1 Cu1 138.48(11) . . ?
C2 P1 Cu1 100.15(9) . . ?
C9 P3 C21 104.50(14) . . ?
C9 P3 C24 103.10(14) . . ?
C21 P3 C24 103.09(14) . . ?
C9 P3 Cu1 105.70(10) . . ?
C21 P3 Cu1 116.02(10) . . ?
C24 P3 Cu1 122.44(10) . . ?
C3 P2 C18 106.80(15) . . ?
C3 P2 C15 103.63(14) . . ?
C18 P2 C15 102.88(15) . . ?
C3 P2 Cu1 102.48(10) . . ?
C18 P2 Cu1 123.05(11) . . ?
C15 P2 Cu1 116.15(11) . . ?
C7 C2 C3 119.7(3) . . ?
C7 C2 P1 120.9(2) . . ?
C3 C2 P1 119.5(2) . . ?
C13 C8 C9 119.3(3) . . ?
C13 C8 P1 122.1(2) . . ?
C9 C8 P1 118.2(2) . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 P2 123.0(2) . . ?
C2 C3 P2 118.0(2) . . ?
C6 C7 C2 120.4(3) . . ?
C20 C21 C22 111.2(3) . . ?
C20 C21 P3 110.5(2) . . ?
C22 C21 P3 108.8(2) . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 P3 122.6(2) . . ?
C8 C9 P3 118.6(2) . . ?
C12 C13 C8 121.0(3) . . ?
C25 C24 C23 109.8(3) . . ?
C25 C24 P3 110.5(2) . . ?
C23 C24 P3 115.9(2) . . ?
C12 C11 C10 119.6(3) . . ?
C11 C10 C9 121.2(3) . . ?
C4 C5 C6 120.0(3) . . ?
C16 C15 C14 110.4(3) . . ?
C16 C15 P2 114.4(2) . . ?
C14 C15 P2 110.7(2) . . ?
C7 C6 C5 120.2(3) . . ?
C13 C12 C11 120.2(3) . . ?
C5 C4 C3 120.8(3) . . ?
C19 C18 C17 110.8(3) . . ?
C19 C18 P2 110.6(2) . . ?
C17 C18 P2 108.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.093
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Pentane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_n0282a-2
_database_code_depnum_ccdc_archive 'CCDC 1497446'
_audit_update_record             
;
2016-12-11 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (PPMeP)Cu(CbzI)
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H45 Cu I2 N P3'
_chemical_formula_sum            'C37 H45 Cu I2 N P3'
_chemical_formula_weight         913.99

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.9922(7)
_cell_length_b                   19.9115(13)
_cell_length_c                   18.9440(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.494(2)
_cell_angle_gamma                90.00
_cell_volume                     3769.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    26441
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.25

_exptl_crystal_description       platy
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7640
_exptl_absorpt_correction_T_max  0.8330
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26441
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.25
_reflns_number_total             5073
_reflns_number_gt                3556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0712P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5073
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.00536(5) 0.41932(2) 0.94358(2) 0.03090(16) Uani 1 1 d . . .
I2 I 0.18622(7) 0.56140(3) 0.50522(3) 0.0595(2) Uani 1 1 d . . .
Cu1 Cu 0.51585(8) 0.25547(3) 0.69177(4) 0.0168(2) Uani 1 1 d . . .
P2 P 0.73064(17) 0.27475(8) 0.72487(8) 0.0188(4) Uani 1 1 d . . .
P3 P 0.42074(18) 0.15145(8) 0.70345(9) 0.0210(4) Uani 1 1 d . . .
P1 P 0.59411(17) 0.22378(8) 0.58440(8) 0.0185(4) Uani 1 1 d . . .
C17 C 0.9536(8) 0.2363(4) 0.8129(4) 0.0349(18) Uani 1 1 d . . .
H17A H 0.9927 0.1999 0.8411 0.052 Uiso 1 1 calc R . .
H17B H 0.9375 0.2753 0.8432 0.052 Uiso 1 1 calc R . .
H17C H 1.0155 0.2488 0.7753 0.052 Uiso 1 1 calc R . .
C7 C 0.8458(7) 0.2502(3) 0.5193(3) 0.0236(14) Uani 1 1 d . . .
H7A H 0.8084 0.2318 0.4772 0.028 Uiso 1 1 calc R . .
C26 C 0.3113(6) 0.3448(3) 0.7600(3) 0.0156(13) Uani 1 1 d . . .
C18 C 0.8240(7) 0.2133(3) 0.7810(4) 0.0261(15) Uani 1 1 d . . .
H18A H 0.7640 0.2018 0.8212 0.031 Uiso 1 1 calc R . .
C27 C 0.3097(7) 0.3126(3) 0.8264(3) 0.0211(14) Uani 1 1 d . . .
H27A H 0.3691 0.2764 0.8360 0.025 Uiso 1 1 calc R . .
C10 C 0.5224(7) 0.0291(3) 0.6450(4) 0.0296(16) Uani 1 1 d . . .
H10A H 0.4751 0.0064 0.6812 0.036 Uiso 1 1 calc R . .
C29 C 0.1337(7) 0.3872(3) 0.8630(3) 0.0225(14) Uani 1 1 d . . .
C34 C 0.2547(8) 0.4807(3) 0.5681(4) 0.0337(18) Uani 1 1 d . . .
C16 C 0.6872(7) 0.3623(4) 0.8347(3) 0.0302(16) Uani 1 1 d . . .
H16A H 0.7041 0.4059 0.8571 0.045 Uiso 1 1 calc R . .
H16B H 0.7173 0.3263 0.8664 0.045 Uiso 1 1 calc R . .
H16C H 0.5911 0.3573 0.8253 0.045 Uiso 1 1 calc R . .
C24 C 0.4043(8) 0.0980(3) 0.7835(4) 0.0302(17) Uani 1 1 d . . .
H24A H 0.3772 0.0520 0.7677 0.036 Uiso 1 1 calc R . .
C3 C 0.8278(7) 0.2765(3) 0.6433(3) 0.0204(14) Uani 1 1 d . . .
C13 C 0.6640(7) 0.0923(3) 0.5406(4) 0.0285(16) Uani 1 1 d . . .
H13A H 0.7133 0.1140 0.5044 0.034 Uiso 1 1 calc R . .
C31 C 0.2197(7) 0.3993(3) 0.7476(3) 0.0194(14) Uani 1 1 d . . .
C28 C 0.2228(7) 0.3338(3) 0.8766(3) 0.0213(14) Uani 1 1 d . . .
H28A H 0.2221 0.3123 0.9214 0.026 Uiso 1 1 calc R . .
C35 C 0.3606(9) 0.4420(3) 0.5448(4) 0.0329(17) Uani 1 1 d . . .
H35A H 0.3987 0.4505 0.4999 0.039 Uiso 1 1 calc R . .
N1 N 0.3907(5) 0.3325(2) 0.7033(3) 0.0189(11) Uani 1 1 d . . .
C12 C 0.6627(8) 0.0238(4) 0.5445(4) 0.0340(18) Uani 1 1 d . . .
H12A H 0.7096 -0.0021 0.5106 0.041 Uiso 1 1 calc R . .
C25 C 0.5353(10) 0.0918(5) 0.8231(5) 0.058(3) Uani 1 1 d . . .
H25A H 0.5232 0.0631 0.8645 0.087 Uiso 1 1 calc R . .
H25B H 0.5652 0.1364 0.8382 0.087 Uiso 1 1 calc R . .
H25C H 0.6026 0.0719 0.7921 0.087 Uiso 1 1 calc R . .
C6 C 0.9718(7) 0.2776(3) 0.5182(4) 0.0251(15) Uani 1 1 d . . .
H6A H 1.0217 0.2766 0.4758 0.030 Uiso 1 1 calc R . .
C8 C 0.5929(7) 0.1310(3) 0.5896(3) 0.0226(14) Uani 1 1 d . . .
C20 C 0.2497(8) 0.1789(4) 0.5904(4) 0.0358(18) Uani 1 1 d . . .
H20A H 0.1593 0.1769 0.5701 0.054 Uiso 1 1 calc R . .
H20B H 0.3115 0.1540 0.5603 0.054 Uiso 1 1 calc R . .
H20C H 0.2786 0.2259 0.5937 0.054 Uiso 1 1 calc R . .
C21 C 0.2495(7) 0.1480(3) 0.6636(4) 0.0283(16) Uani 1 1 d . . .
H21A H 0.1905 0.1766 0.6936 0.034 Uiso 1 1 calc R . .
C30 C 0.1325(7) 0.4197(3) 0.7987(4) 0.0219(15) Uani 1 1 d . . .
H30A H 0.0721 0.4557 0.7900 0.026 Uiso 1 1 calc R . .
C5 C 1.0270(7) 0.3065(3) 0.5782(4) 0.0264(15) Uani 1 1 d . . .
H5A H 1.1134 0.3264 0.5767 0.032 Uiso 1 1 calc R . .
C4 C 0.9560(7) 0.3063(3) 0.6398(4) 0.0271(16) Uani 1 1 d . . .
H4A H 0.9937 0.3264 0.6809 0.033 Uiso 1 1 calc R . .
C2 C 0.7715(7) 0.2491(3) 0.5820(3) 0.0215(14) Uani 1 1 d . . .
C15 C 0.7637(7) 0.3582(3) 0.7653(3) 0.0216(14) Uani 1 1 d . . .
H15A H 0.8617 0.3625 0.7755 0.026 Uiso 1 1 calc R . .
C19 C 0.8446(8) 0.1484(3) 0.7396(4) 0.0332(18) Uani 1 1 d . . .
H19A H 0.8937 0.1161 0.7689 0.050 Uiso 1 1 calc R . .
H19B H 0.8960 0.1580 0.6969 0.050 Uiso 1 1 calc R . .
H19C H 0.7574 0.1295 0.7263 0.050 Uiso 1 1 calc R . .
C23 C 0.2950(10) 0.1248(4) 0.8321(4) 0.047(2) Uani 1 1 d . . .
H23A H 0.2873 0.0954 0.8734 0.071 Uiso 1 1 calc R . .
H23B H 0.2094 0.1258 0.8065 0.071 Uiso 1 1 calc R . .
H23C H 0.3183 0.1703 0.8476 0.071 Uiso 1 1 calc R . .
C11 C 0.5934(8) -0.0077(4) 0.5976(5) 0.0395(19) Uani 1 1 d . . .
H11A H 0.5949 -0.0553 0.6011 0.047 Uiso 1 1 calc R . .
C32 C 0.2481(7) 0.4214(3) 0.6766(4) 0.0207(14) Uani 1 1 d . . .
C1 C 0.5385(6) 0.2390(3) 0.4900(3) 0.0160(13) Uani 1 1 d . . .
H1A H 0.6000 0.2163 0.4578 0.024 Uiso 1 1 calc R . .
H1B H 0.5389 0.2873 0.4803 0.024 Uiso 1 1 calc R . .
H1C H 0.4478 0.2213 0.4831 0.024 Uiso 1 1 calc R . .
C14 C 0.7214(8) 0.4137(3) 0.7154(4) 0.0311(17) Uani 1 1 d . . .
H14A H 0.7398 0.4574 0.7373 0.047 Uiso 1 1 calc R . .
H14B H 0.6253 0.4098 0.7052 0.047 Uiso 1 1 calc R . .
H14C H 0.7715 0.4099 0.6714 0.047 Uiso 1 1 calc R . .
C37 C 0.3538(7) 0.3799(3) 0.6533(3) 0.0192(14) Uani 1 1 d . . .
C36 C 0.4114(7) 0.3905(3) 0.5873(3) 0.0276(16) Uani 1 1 d . . .
H36A H 0.4834 0.3632 0.5716 0.033 Uiso 1 1 calc R . .
C9 C 0.5172(7) 0.0998(3) 0.6421(4) 0.0227(15) Uani 1 1 d . . .
C33 C 0.1984(7) 0.4721(3) 0.6333(4) 0.0284(16) Uani 1 1 d . . .
H33A H 0.1273 0.5002 0.6485 0.034 Uiso 1 1 calc R . .
C22 C 0.1852(8) 0.0780(4) 0.6603(5) 0.0380(19) Uani 1 1 d . . .
H22A H 0.0958 0.0814 0.6390 0.057 Uiso 1 1 calc R . .
H22B H 0.1780 0.0597 0.7081 0.057 Uiso 1 1 calc R . .
H22C H 0.2408 0.0482 0.6317 0.057 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C29 2.102(6) . ?
I2 C34 2.111(6) . ?
Cu1 N1 1.992(5) . ?
Cu1 P2 2.2636(19) . ?
Cu1 P1 2.2747(18) . ?
Cu1 P3 2.2904(18) . ?
P2 C3 1.832(7) . ?
P2 C15 1.858(6) . ?
P2 C18 1.866(6) . ?
P3 C9 1.833(7) . ?
P3 C24 1.862(7) . ?
P3 C21 1.865(7) . ?
P1 C2 1.844(7) . ?
P1 C8 1.851(7) . ?
P1 C1 1.892(6) . ?
C17 C18 1.497(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C7 C6 1.372(10) . ?
C7 C2 1.408(10) . ?
C7 H7A 0.9500 . ?
C26 N1 1.363(8) . ?
C26 C27 1.413(8) . ?
C26 C31 1.437(8) . ?
C18 C19 1.525(9) . ?
C18 H18A 1.0000 . ?
C27 C28 1.360(9) . ?
C27 H27A 0.9500 . ?
C10 C11 1.364(11) . ?
C10 C9 1.410(9) . ?
C10 H10A 0.9500 . ?
C29 C30 1.378(9) . ?
C29 C28 1.410(9) . ?
C34 C33 1.371(10) . ?
C34 C35 1.385(11) . ?
C16 C15 1.529(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C24 C25 1.507(11) . ?
C24 C23 1.531(11) . ?
C24 H24A 1.0000 . ?
C3 C2 1.397(9) . ?
C3 C4 1.414(10) . ?
C13 C12 1.368(10) . ?
C13 C8 1.404(10) . ?
C13 H13A 0.9500 . ?
C31 C30 1.370(10) . ?
C31 C32 1.446(9) . ?
C28 H28A 0.9500 . ?
C35 C36 1.397(9) . ?
C35 H35A 0.9500 . ?
N1 C37 1.386(7) . ?
C12 C11 1.377(11) . ?
C12 H12A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C6 C5 1.385(10) . ?
C6 H6A 0.9500 . ?
C8 C9 1.400(10) . ?
C20 C21 1.517(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.536(10) . ?
C21 H21A 1.0000 . ?
C30 H30A 0.9500 . ?
C5 C4 1.372(10) . ?
C5 H5A 0.9500 . ?
C4 H4A 0.9500 . ?
C15 C14 1.512(9) . ?
C15 H15A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C11 H11A 0.9500 . ?
C32 C33 1.390(9) . ?
C32 C37 1.415(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C37 C36 1.397(9) . ?
C36 H36A 0.9500 . ?
C33 H33A 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
N1 Cu1 P2 115.69(15) . . ?
N1 Cu1 P1 122.19(15) . . ?
P2 Cu1 P1 87.84(7) . . ?
N1 Cu1 P3 115.11(16) . . ?
P2 Cu1 P3 121.32(6) . . ?
P1 Cu1 P3 88.95(6) . . ?
C3 P2 C15 103.7(3) . . ?
C3 P2 C18 103.1(3) . . ?
C15 P2 C18 105.4(3) . . ?
C3 P2 Cu1 106.1(2) . . ?
C15 P2 Cu1 115.5(2) . . ?
C18 P2 Cu1 121.0(2) . . ?
C9 P3 C24 104.2(3) . . ?
C9 P3 C21 102.0(3) . . ?
C24 P3 C21 102.8(3) . . ?
C9 P3 Cu1 103.0(2) . . ?
C24 P3 Cu1 129.5(2) . . ?
C21 P3 Cu1 112.0(2) . . ?
C2 P1 C8 106.3(3) . . ?
C2 P1 C1 102.0(3) . . ?
C8 P1 C1 102.0(3) . . ?
C2 P1 Cu1 106.5(2) . . ?
C8 P1 Cu1 103.1(2) . . ?
C1 P1 Cu1 134.4(2) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C7 C2 120.6(6) . . ?
C6 C7 H7A 119.7 . . ?
C2 C7 H7A 119.7 . . ?
N1 C26 C27 129.1(5) . . ?
N1 C26 C31 112.4(5) . . ?
C27 C26 C31 118.4(6) . . ?
C17 C18 C19 110.3(6) . . ?
C17 C18 P2 117.1(5) . . ?
C19 C18 P2 109.4(4) . . ?
C17 C18 H18A 106.5 . . ?
C19 C18 H18A 106.5 . . ?
P2 C18 H18A 106.5 . . ?
C28 C27 C26 119.6(6) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C11 C10 C9 122.0(7) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C30 C29 C28 121.1(6) . . ?
C30 C29 I1 119.9(5) . . ?
C28 C29 I1 119.0(5) . . ?
C33 C34 C35 122.6(6) . . ?
C33 C34 I2 118.0(5) . . ?
C35 C34 I2 119.2(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 C24 C23 110.5(7) . . ?
C25 C24 P3 111.7(5) . . ?
C23 C24 P3 111.0(5) . . ?
C25 C24 H24A 107.8 . . ?
C23 C24 H24A 107.8 . . ?
P3 C24 H24A 107.8 . . ?
C2 C3 C4 118.9(6) . . ?
C2 C3 P2 118.7(5) . . ?
C4 C3 P2 122.3(5) . . ?
C12 C13 C8 120.4(7) . . ?
C12 C13 H13A 119.8 . . ?
C8 C13 H13A 119.8 . . ?
C30 C31 C26 121.1(6) . . ?
C30 C31 C32 134.3(6) . . ?
C26 C31 C32 104.6(6) . . ?
C27 C28 C29 120.8(6) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C34 C35 C36 120.0(7) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C26 N1 C37 105.3(5) . . ?
C26 N1 Cu1 126.5(4) . . ?
C37 N1 Cu1 127.8(4) . . ?
C13 C12 C11 120.0(7) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C6 C5 120.8(7) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C9 C8 C13 120.4(6) . . ?
C9 C8 P1 119.0(5) . . ?
C13 C8 P1 120.6(5) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20 C21 C22 109.6(6) . . ?
C20 C21 P3 110.3(5) . . ?
C22 C21 P3 115.6(5) . . ?
C20 C21 H21A 107.0 . . ?
C22 C21 H21A 107.0 . . ?
P3 C21 H21A 107.0 . . ?
C31 C30 C29 119.0(6) . . ?
C31 C30 H30A 120.5 . . ?
C29 C30 H30A 120.5 . . ?
C4 C5 C6 119.4(7) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C3 C2 C7 119.0(6) . . ?
C3 C2 P1 117.9(5) . . ?
C7 C2 P1 122.6(5) . . ?
C14 C15 C16 111.1(6) . . ?
C14 C15 P2 110.4(4) . . ?
C16 C15 P2 108.3(5) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
P2 C15 H15A 109.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C33 C32 C37 120.3(6) . . ?
C33 C32 C31 134.3(6) . . ?
C37 C32 C31 105.4(5) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C37 C36 127.3(6) . . ?
N1 C37 C32 112.3(6) . . ?
C36 C37 C32 120.4(6) . . ?
C35 C36 C37 118.4(7) . . ?
C35 C36 H36A 120.8 . . ?
C37 C36 H36A 120.8 . . ?
C8 C9 C10 116.8(6) . . ?
C8 C9 P3 119.5(5) . . ?
C10 C9 P3 123.7(5) . . ?
C34 C33 C32 118.3(7) . . ?
C34 C33 H33A 120.8 . . ?
C32 C33 H33A 120.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
N1 Cu1 P2 C3 -109.9(3) . . . . ?
P1 Cu1 P2 C3 15.1(2) . . . . ?
P3 Cu1 P2 C3 102.5(2) . . . . ?
N1 Cu1 P2 C15 4.4(3) . . . . ?
P1 Cu1 P2 C15 129.3(2) . . . . ?
P3 Cu1 P2 C15 -143.2(2) . . . . ?
N1 Cu1 P2 C18 133.4(3) . . . . ?
P1 Cu1 P2 C18 -101.6(3) . . . . ?
P3 Cu1 P2 C18 -14.2(3) . . . . ?
N1 Cu1 P3 C9 147.1(3) . . . . ?
P2 Cu1 P3 C9 -65.2(2) . . . . ?
P1 Cu1 P3 C9 21.6(2) . . . . ?
N1 Cu1 P3 C24 -91.8(4) . . . . ?
P2 Cu1 P3 C24 56.0(3) . . . . ?
P1 Cu1 P3 C24 142.8(3) . . . . ?
N1 Cu1 P3 C21 38.2(3) . . . . ?
P2 Cu1 P3 C21 -174.1(3) . . . . ?
P1 Cu1 P3 C21 -87.3(3) . . . . ?
N1 Cu1 P1 C2 107.6(3) . . . . ?
P2 Cu1 P1 C2 -11.7(2) . . . . ?
P3 Cu1 P1 C2 -133.1(2) . . . . ?
N1 Cu1 P1 C8 -140.7(3) . . . . ?
P2 Cu1 P1 C8 100.0(2) . . . . ?
P3 Cu1 P1 C8 -21.4(2) . . . . ?
N1 Cu1 P1 C1 -18.8(3) . . . . ?
P2 Cu1 P1 C1 -138.1(3) . . . . ?
P3 Cu1 P1 C1 100.5(3) . . . . ?
C3 P2 C18 C17 74.5(6) . . . . ?
C15 P2 C18 C17 -33.9(6) . . . . ?
Cu1 P2 C18 C17 -167.3(5) . . . . ?
C3 P2 C18 C19 -51.9(6) . . . . ?
C15 P2 C18 C19 -160.3(5) . . . . ?
Cu1 P2 C18 C19 66.3(6) . . . . ?
N1 C26 C27 C28 178.8(6) . . . . ?
C31 C26 C27 C28 -0.1(9) . . . . ?
C9 P3 C24 C25 71.9(7) . . . . ?
C21 P3 C24 C25 178.0(6) . . . . ?
Cu1 P3 C24 C25 -48.8(7) . . . . ?
C9 P3 C24 C23 -164.3(5) . . . . ?
C21 P3 C24 C23 -58.1(6) . . . . ?
Cu1 P3 C24 C23 75.0(6) . . . . ?
C15 P2 C3 C2 -139.4(5) . . . . ?
C18 P2 C3 C2 110.8(5) . . . . ?
Cu1 P2 C3 C2 -17.3(5) . . . . ?
C15 P2 C3 C4 38.8(6) . . . . ?
C18 P2 C3 C4 -70.9(6) . . . . ?
Cu1 P2 C3 C4 161.0(5) . . . . ?
N1 C26 C31 C30 -179.2(6) . . . . ?
C27 C26 C31 C30 -0.2(9) . . . . ?
N1 C26 C31 C32 -0.1(7) . . . . ?
C27 C26 C31 C32 179.0(5) . . . . ?
C26 C27 C28 C29 0.4(9) . . . . ?
C30 C29 C28 C27 -0.4(9) . . . . ?
I1 C29 C28 C27 -178.4(5) . . . . ?
C33 C34 C35 C36 2.1(12) . . . . ?
I2 C34 C35 C36 176.9(5) . . . . ?
C27 C26 N1 C37 -177.8(6) . . . . ?
C31 C26 N1 C37 1.1(7) . . . . ?
C27 C26 N1 Cu1 9.1(9) . . . . ?
C31 C26 N1 Cu1 -172.0(4) . . . . ?
P2 Cu1 N1 C26 -94.0(5) . . . . ?
P1 Cu1 N1 C26 161.3(4) . . . . ?
P3 Cu1 N1 C26 55.6(5) . . . . ?
P2 Cu1 N1 C37 94.4(5) . . . . ?
P1 Cu1 N1 C37 -10.3(6) . . . . ?
P3 Cu1 N1 C37 -116.0(5) . . . . ?
C8 C13 C12 C11 -1.2(10) . . . . ?
C2 C7 C6 C5 -2.0(10) . . . . ?
C12 C13 C8 C9 -1.6(10) . . . . ?
C12 C13 C8 P1 -179.9(5) . . . . ?
C2 P1 C8 C9 129.0(5) . . . . ?
C1 P1 C8 C9 -124.5(5) . . . . ?
Cu1 P1 C8 C9 17.1(5) . . . . ?
C2 P1 C8 C13 -52.7(6) . . . . ?
C1 P1 C8 C13 53.8(6) . . . . ?
Cu1 P1 C8 C13 -164.5(5) . . . . ?
C9 P3 C21 C20 -62.1(5) . . . . ?
C24 P3 C21 C20 -170.0(5) . . . . ?
Cu1 P3 C21 C20 47.4(5) . . . . ?
C9 P3 C21 C22 62.8(6) . . . . ?
C24 P3 C21 C22 -45.1(7) . . . . ?
Cu1 P3 C21 C22 172.3(5) . . . . ?
C26 C31 C30 C29 0.2(9) . . . . ?
C32 C31 C30 C29 -178.7(7) . . . . ?
C28 C29 C30 C31 0.1(9) . . . . ?
I1 C29 C30 C31 178.1(5) . . . . ?
C7 C6 C5 C4 1.7(10) . . . . ?
C6 C5 C4 C3 0.4(10) . . . . ?
C2 C3 C4 C5 -2.2(10) . . . . ?
P2 C3 C4 C5 179.6(5) . . . . ?
C4 C3 C2 C7 1.9(9) . . . . ?
P2 C3 C2 C7 -179.8(5) . . . . ?
C4 C3 C2 P1 -169.9(5) . . . . ?
P2 C3 C2 P1 8.4(7) . . . . ?
C6 C7 C2 C3 0.2(10) . . . . ?
C6 C7 C2 P1 171.5(5) . . . . ?
C8 P1 C2 C3 -104.8(5) . . . . ?
C1 P1 C2 C3 148.7(5) . . . . ?
Cu1 P1 C2 C3 4.7(5) . . . . ?
C8 P1 C2 C7 83.7(6) . . . . ?
C1 P1 C2 C7 -22.8(6) . . . . ?
Cu1 P1 C2 C7 -166.8(5) . . . . ?
C3 P2 C15 C14 58.4(6) . . . . ?
C18 P2 C15 C14 166.5(5) . . . . ?
Cu1 P2 C15 C14 -57.2(6) . . . . ?
C3 P2 C15 C16 -179.7(4) . . . . ?
C18 P2 C15 C16 -71.7(5) . . . . ?
Cu1 P2 C15 C16 64.6(5) . . . . ?
C9 C10 C11 C12 -0.1(11) . . . . ?
C13 C12 C11 C10 2.0(11) . . . . ?
C30 C31 C32 C33 0.5(13) . . . . ?
C26 C31 C32 C33 -178.4(7) . . . . ?
C30 C31 C32 C37 178.0(7) . . . . ?
C26 C31 C32 C37 -1.0(6) . . . . ?
C26 N1 C37 C36 176.2(6) . . . . ?
Cu1 N1 C37 C36 -10.8(9) . . . . ?
C26 N1 C37 C32 -1.8(7) . . . . ?
Cu1 N1 C37 C32 171.2(4) . . . . ?
C33 C32 C37 N1 179.7(6) . . . . ?
C31 C32 C37 N1 1.7(7) . . . . ?
C33 C32 C37 C36 1.5(9) . . . . ?
C31 C32 C37 C36 -176.4(6) . . . . ?
C34 C35 C36 C37 -0.7(11) . . . . ?
N1 C37 C36 C35 -178.9(6) . . . . ?
C32 C37 C36 C35 -1.0(10) . . . . ?
C13 C8 C9 C10 3.3(9) . . . . ?
P1 C8 C9 C10 -178.3(5) . . . . ?
C13 C8 C9 P3 -177.9(5) . . . . ?
P1 C8 C9 P3 0.5(7) . . . . ?
C11 C10 C9 C8 -2.5(10) . . . . ?
C11 C10 C9 P3 178.7(6) . . . . ?
C24 P3 C9 C8 -154.8(5) . . . . ?
C21 P3 C9 C8 98.5(5) . . . . ?
Cu1 P3 C9 C8 -17.7(5) . . . . ?
C24 P3 C9 C10 24.0(6) . . . . ?
C21 P3 C9 C10 -82.7(6) . . . . ?
Cu1 P3 C9 C10 161.0(5) . . . . ?
C35 C34 C33 C32 -1.7(11) . . . . ?
I2 C34 C33 C32 -176.5(5) . . . . ?
C37 C32 C33 C34 -0.1(10) . . . . ?
C31 C32 C33 C34 177.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.745
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.741
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.150
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Pentane'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_0286a-1
_database_code_depnum_ccdc_archive 'CCDC 1497440'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (SiHP2)Cu(Cbz)
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H48 Cu N P2 Si, C6 H6'
_chemical_formula_sum            'C43 H54 Cu N P2 Si'
_chemical_formula_weight         738.44

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   18.7897(6)
_cell_length_b                   19.9849(6)
_cell_length_c                   21.0601(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7908.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    116424
_cell_measurement_theta_min      1.77
_cell_measurement_theta_max      32.59

_exptl_crystal_description       platy
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3136
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7688
_exptl_absorpt_correction_T_max  0.9339
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116424
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         32.59
_reflns_number_total             14363
_reflns_number_gt                8925
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0636P)²+1.7895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14363
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.424839(12) 0.399935(11) 0.776806(11) 0.02122(6) Uani 1 1 d . . .
P2 P 0.34527(3) 0.47751(2) 0.80963(2) 0.02149(10) Uani 1 1 d . . .
P1 P 0.44899(3) 0.35663(2) 0.67974(2) 0.02223(11) Uani 1 1 d . . .
Si1 Si 0.50177(3) 0.51273(3) 0.73069(3) 0.02157(11) Uani 1 1 d . . .
N1 N 0.45632(8) 0.33517(8) 0.84320(8) 0.0237(3) Uani 1 1 d . . .
C2 C 0.52647(10) 0.47469(9) 0.65161(10) 0.0229(4) Uani 1 1 d . . .
C31 C 0.51648(10) 0.27436(9) 0.92050(9) 0.0212(4) Uani 1 1 d . . .
C37 C 0.41536(10) 0.28148(9) 0.86134(9) 0.0218(4) Uani 1 1 d . . .
C32 C 0.44911(10) 0.24225(9) 0.90930(9) 0.0213(4) Uani 1 1 d . . .
C3 C 0.50574(10) 0.41075(9) 0.63018(9) 0.0219(4) Uani 1 1 d . . .
C26 C 0.51751(10) 0.33103(9) 0.87902(9) 0.0223(4) Uani 1 1 d . . .
C4 C 0.52642(11) 0.38924(10) 0.57004(10) 0.0260(4) Uani 1 1 d . . .
H4A H 0.5122 0.3462 0.5558 0.031 Uiso 1 1 calc R . .
C5 C 0.56724(11) 0.42913(11) 0.53040(11) 0.0296(4) Uani 1 1 d . . .
H5A H 0.5807 0.4136 0.4895 0.036 Uiso 1 1 calc R . .
C33 C 0.41373(11) 0.18716(10) 0.93515(10) 0.0273(4) Uani 1 1 d . . .
H33A H 0.4360 0.1606 0.9669 0.033 Uiso 1 1 calc R . .
C30 C 0.57470(11) 0.26131(10) 0.96006(10) 0.0260(4) Uani 1 1 d . . .
H30A H 0.5742 0.2236 0.9876 0.031 Uiso 1 1 calc R . .
C9 C 0.35358(10) 0.55255(9) 0.75940(9) 0.0226(4) Uani 1 1 d . . .
C8 C 0.41748(10) 0.56367(9) 0.72611(9) 0.0220(4) Uani 1 1 d . . .
C36 C 0.34790(10) 0.26301(10) 0.83848(10) 0.0260(4) Uani 1 1 d . . .
H36A H 0.3263 0.2873 0.8048 0.031 Uiso 1 1 calc R . .
C29 C 0.63293(11) 0.30344(11) 0.95895(11) 0.0300(4) Uani 1 1 d . . .
H29A H 0.6726 0.2948 0.9857 0.036 Uiso 1 1 calc R . .
C28 C 0.63335(11) 0.35904(11) 0.91817(11) 0.0323(5) Uani 1 1 d . . .
H28A H 0.6738 0.3876 0.9179 0.039 Uiso 1 1 calc R . .
C27 C 0.57687(11) 0.37363(10) 0.87851(11) 0.0279(4) Uani 1 1 d . . .
H27A H 0.5782 0.4117 0.8515 0.033 Uiso 1 1 calc R . .
C24 C 0.24823(10) 0.46009(10) 0.81200(10) 0.0261(4) Uani 1 1 d . . .
H24A H 0.2232 0.5030 0.8220 0.031 Uiso 1 1 calc R . .
C6 C 0.58835(11) 0.49210(11) 0.55117(11) 0.0306(5) Uani 1 1 d . . .
H6A H 0.6162 0.5200 0.5245 0.037 Uiso 1 1 calc R . .
C7 C 0.56846(11) 0.51394(10) 0.61113(11) 0.0278(4) Uani 1 1 d . . .
H7A H 0.5838 0.5568 0.6252 0.033 Uiso 1 1 calc R . .
C12 C 0.36510(12) 0.66486(10) 0.68024(11) 0.0310(5) Uani 1 1 d . . .
H12A H 0.3691 0.7026 0.6530 0.037 Uiso 1 1 calc R . .
C21 C 0.36302(11) 0.50677(11) 0.89202(10) 0.0287(4) Uani 1 1 d . . .
H21A H 0.3535 0.4678 0.9205 0.034 Uiso 1 1 calc R . .
C11 C 0.30317(12) 0.65366(11) 0.71351(11) 0.0320(5) Uani 1 1 d . . .
H11A H 0.2644 0.6839 0.7095 0.038 Uiso 1 1 calc R . .
C10 C 0.29722(11) 0.59835(10) 0.75289(11) 0.0279(4) Uani 1 1 d . . .
H10A H 0.2544 0.5913 0.7759 0.034 Uiso 1 1 calc R . .
C13 C 0.42177(11) 0.62075(10) 0.68669(10) 0.0276(4) Uani 1 1 d . . .
H13A H 0.4645 0.6292 0.6640 0.033 Uiso 1 1 calc R . .
C34 C 0.34577(11) 0.17150(10) 0.91407(11) 0.0307(5) Uani 1 1 d . . .
H34A H 0.3209 0.1350 0.9326 0.037 Uiso 1 1 calc R . .
C35 C 0.31341(11) 0.20896(10) 0.86573(10) 0.0289(4) Uani 1 1 d . . .
H35A H 0.2671 0.1971 0.8515 0.035 Uiso 1 1 calc R . .
C1 C 0.57418(11) 0.57166(11) 0.75607(12) 0.0313(4) Uani 1 1 d . . .
H1A H 0.6198 0.5478 0.7569 0.047 Uiso 1 1 calc R . .
H1B H 0.5636 0.5889 0.7986 0.047 Uiso 1 1 calc R . .
H1C H 0.5770 0.6090 0.7260 0.047 Uiso 1 1 calc R . .
C20 C 0.44093(12) 0.52530(13) 0.90152(12) 0.0371(5) Uani 1 1 d . . .
H20A H 0.4533 0.5625 0.8733 0.056 Uiso 1 1 calc R . .
H20B H 0.4710 0.4866 0.8916 0.056 Uiso 1 1 calc R . .
H20C H 0.4486 0.5387 0.9457 0.056 Uiso 1 1 calc R . .
C18 C 0.37750(12) 0.33415(13) 0.62311(11) 0.0359(5) Uani 1 1 d . . .
H18A H 0.4000 0.3118 0.5857 0.043 Uiso 1 1 calc R . .
C15 C 0.50131(13) 0.27827(10) 0.69195(12) 0.0357(5) Uani 1 1 d . . .
H15A H 0.4776 0.2540 0.7277 0.043 Uiso 1 1 calc R . .
C25 C 0.22170(12) 0.43586(12) 0.74772(12) 0.0366(5) Uani 1 1 d . . .
H25A H 0.2436 0.3926 0.7377 0.055 Uiso 1 1 calc R . .
H25B H 0.2345 0.4685 0.7150 0.055 Uiso 1 1 calc R . .
H25C H 0.1698 0.4308 0.7490 0.055 Uiso 1 1 calc R . .
C23 C 0.23076(12) 0.40992(12) 0.86498(12) 0.0370(5) Uani 1 1 d . . .
H23A H 0.1801 0.3986 0.8633 0.055 Uiso 1 1 calc R . .
H23B H 0.2419 0.4299 0.9063 0.055 Uiso 1 1 calc R . .
H23C H 0.2592 0.3693 0.8591 0.055 Uiso 1 1 calc R . .
C19 C 0.33982(13) 0.39715(15) 0.59969(13) 0.0492(7) Uani 1 1 d . . .
H19A H 0.3024 0.3847 0.5695 0.074 Uiso 1 1 calc R . .
H19B H 0.3743 0.4265 0.5787 0.074 Uiso 1 1 calc R . .
H19C H 0.3186 0.4207 0.6359 0.074 Uiso 1 1 calc R . .
C17 C 0.32522(14) 0.28458(14) 0.65338(13) 0.0481(7) Uani 1 1 d . . .
H17A H 0.2880 0.2731 0.6226 0.072 Uiso 1 1 calc R . .
H17B H 0.3034 0.3050 0.6909 0.072 Uiso 1 1 calc R . .
H17C H 0.3508 0.2439 0.6659 0.072 Uiso 1 1 calc R . .
C41 C 0.18239(17) 0.66368(13) 0.51011(14) 0.0507(7) Uani 1 1 d . . .
H41A H 0.1804 0.7043 0.4867 0.061 Uiso 1 1 calc R . .
C14 C 0.57518(13) 0.29705(13) 0.71596(13) 0.0432(6) Uani 1 1 d . . .
H14A H 0.6001 0.2566 0.7301 0.065 Uiso 1 1 calc R . .
H14B H 0.5707 0.3283 0.7516 0.065 Uiso 1 1 calc R . .
H14C H 0.6022 0.3183 0.6816 0.065 Uiso 1 1 calc R . .
C40 C 0.12162(16) 0.62658(17) 0.51929(14) 0.0541(7) Uani 1 1 d . . .
H40A H 0.0774 0.6416 0.5026 0.065 Uiso 1 1 calc R . .
C39 C 0.12518(16) 0.56763(17) 0.55269(14) 0.0560(8) Uani 1 1 d . . .
H39A H 0.0834 0.5416 0.5587 0.067 Uiso 1 1 calc R . .
C22 C 0.31443(14) 0.56329(14) 0.91451(12) 0.0466(7) Uani 1 1 d . . .
H22A H 0.3245 0.5733 0.9592 0.070 Uiso 1 1 calc R . .
H22B H 0.2646 0.5495 0.9101 0.070 Uiso 1 1 calc R . .
H22C H 0.3230 0.6033 0.8887 0.070 Uiso 1 1 calc R . .
C42 C 0.24606(15) 0.64191(13) 0.53489(15) 0.0509(7) Uani 1 1 d . . .
H42A H 0.2880 0.6677 0.5288 0.061 Uiso 1 1 calc R . .
C43 C 0.24926(15) 0.58331(13) 0.56817(14) 0.0468(6) Uani 1 1 d . . .
H43A H 0.2934 0.5683 0.5849 0.056 Uiso 1 1 calc R . .
C38 C 0.18888(16) 0.54610(13) 0.57750(13) 0.0495(7) Uani 1 1 d . . .
H38A H 0.1910 0.5056 0.6010 0.059 Uiso 1 1 calc R . .
C16 C 0.50576(17) 0.22833(13) 0.63732(14) 0.0540(7) Uani 1 1 d . . .
H16A H 0.5341 0.2475 0.6028 0.081 Uiso 1 1 calc R . .
H16B H 0.4577 0.2184 0.6218 0.081 Uiso 1 1 calc R . .
H16C H 0.5283 0.1870 0.6523 0.081 Uiso 1 1 calc R . .
H1 H 0.5011(16) 0.4598(16) 0.7784(13) 0.065 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.9950(16) . ?
Cu1 P2 2.2620(5) . ?
Cu1 P1 2.2657(6) . ?
Cu1 Si1 2.8485(6) . ?
Cu1 H1 1.87(3) . ?
P2 C9 1.842(2) . ?
P2 C24 1.857(2) . ?
P2 C21 1.861(2) . ?
P1 C3 1.8429(19) . ?
P1 C18 1.852(2) . ?
P1 C15 1.867(2) . ?
Si1 C1 1.877(2) . ?
Si1 C8 1.8852(19) . ?
Si1 C2 1.889(2) . ?
Si1 H1 1.46(3) . ?
N1 C37 1.375(2) . ?
N1 C26 1.378(2) . ?
C2 C7 1.402(3) . ?
C2 C3 1.410(3) . ?
C31 C30 1.400(3) . ?
C31 C26 1.430(3) . ?
C31 C32 1.439(3) . ?
C37 C36 1.405(3) . ?
C37 C32 1.427(3) . ?
C32 C33 1.397(3) . ?
C3 C4 1.393(3) . ?
C26 C27 1.403(3) . ?
C4 C5 1.386(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5A 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33A 0.9500 . ?
C30 C29 1.381(3) . ?
C30 H30A 0.9500 . ?
C9 C10 1.406(3) . ?
C9 C8 1.408(3) . ?
C8 C13 1.413(3) . ?
C36 C35 1.384(3) . ?
C36 H36A 0.9500 . ?
C29 C28 1.404(3) . ?
C29 H29A 0.9500 . ?
C28 C27 1.382(3) . ?
C28 H28A 0.9500 . ?
C27 H27A 0.9500 . ?
C24 C25 1.522(3) . ?
C24 C23 1.535(3) . ?
C24 H24A 1.0000 . ?
C6 C7 1.387(3) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C12 C11 1.377(3) . ?
C12 C13 1.389(3) . ?
C12 H12A 0.9500 . ?
C21 C20 1.523(3) . ?
C21 C22 1.528(3) . ?
C21 H21A 1.0000 . ?
C11 C10 1.386(3) . ?
C11 H11A 0.9500 . ?
C10 H10A 0.9500 . ?
C13 H13A 0.9500 . ?
C34 C35 1.402(3) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 C19 1.526(4) . ?
C18 C17 1.534(3) . ?
C18 H18A 1.0000 . ?
C15 C14 1.524(4) . ?
C15 C16 1.525(3) . ?
C15 H15A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C41 C40 1.375(4) . ?
C41 C42 1.376(4) . ?
C41 H41A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C40 C39 1.374(4) . ?
C40 H40A 0.9500 . ?
C39 C38 1.375(4) . ?
C39 H39A 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C42 C43 1.366(4) . ?
C42 H42A 0.9500 . ?
C43 C38 1.371(4) . ?
C43 H43A 0.9500 . ?
C38 H38A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
N1 Cu1 P2 115.24(5) . . ?
N1 Cu1 P1 108.97(5) . . ?
P2 Cu1 P1 132.06(2) . . ?
N1 Cu1 Si1 127.01(5) . . ?
P2 Cu1 Si1 84.102(18) . . ?
P1 Cu1 Si1 83.858(18) . . ?
N1 Cu1 H1 100.1(9) . . ?
P2 Cu1 H1 93.6(9) . . ?
P1 Cu1 H1 96.1(9) . . ?
Si1 Cu1 H1 27.0(9) . . ?
C9 P2 C24 104.55(9) . . ?
C9 P2 C21 105.34(9) . . ?
C24 P2 C21 102.11(9) . . ?
C9 P2 Cu1 109.06(6) . . ?
C24 P2 Cu1 121.92(7) . . ?
C21 P2 Cu1 112.45(7) . . ?
C3 P1 C18 101.38(10) . . ?
C3 P1 C15 105.40(9) . . ?
C18 P1 C15 105.50(12) . . ?
C3 P1 Cu1 113.75(7) . . ?
C18 P1 Cu1 121.91(8) . . ?
C15 P1 Cu1 107.55(8) . . ?
C1 Si1 C8 106.54(9) . . ?
C1 Si1 C2 109.00(10) . . ?
C8 Si1 C2 112.26(9) . . ?
C1 Si1 Cu1 140.10(8) . . ?
C8 Si1 Cu1 91.06(6) . . ?
C2 Si1 Cu1 96.13(6) . . ?
C1 Si1 H1 105.4(12) . . ?
C8 Si1 H1 114.8(12) . . ?
C2 Si1 H1 108.5(12) . . ?
Cu1 Si1 H1 35.6(12) . . ?
C37 N1 C26 105.55(15) . . ?
C37 N1 Cu1 122.36(13) . . ?
C26 N1 Cu1 132.08(13) . . ?
C7 C2 C3 117.90(18) . . ?
C7 C2 Si1 116.70(15) . . ?
C3 C2 Si1 125.40(15) . . ?
C30 C31 C26 120.03(17) . . ?
C30 C31 C32 134.60(18) . . ?
C26 C31 C32 105.36(16) . . ?
N1 C37 C36 127.94(18) . . ?
N1 C37 C32 112.14(16) . . ?
C36 C37 C32 119.93(17) . . ?
C33 C32 C37 119.83(18) . . ?
C33 C32 C31 134.95(18) . . ?
C37 C32 C31 105.18(16) . . ?
C4 C3 C2 119.59(18) . . ?
C4 C3 P1 119.70(15) . . ?
C2 C3 P1 120.68(15) . . ?
N1 C26 C27 128.51(18) . . ?
N1 C26 C31 111.76(16) . . ?
C27 C26 C31 119.73(18) . . ?
C5 C4 C3 121.65(19) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C34 C33 C32 119.41(19) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C29 C30 C31 119.71(18) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
C10 C9 C8 119.40(18) . . ?
C10 C9 P2 121.47(15) . . ?
C8 C9 P2 119.12(14) . . ?
C9 C8 C13 117.94(17) . . ?
C9 C8 Si1 127.28(14) . . ?
C13 C8 Si1 114.71(14) . . ?
C35 C36 C37 119.03(19) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
C30 C29 C28 119.82(19) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C27 C28 C29 122.2(2) . . ?
C27 C28 H28A 118.9 . . ?
C29 C28 H28A 118.9 . . ?
C28 C27 C26 118.54(19) . . ?
C28 C27 H27A 120.7 . . ?
C26 C27 H27A 120.7 . . ?
C25 C24 C23 111.63(19) . . ?
C25 C24 P2 110.94(14) . . ?
C23 C24 P2 110.60(14) . . ?
C25 C24 H24A 107.8 . . ?
C23 C24 H24A 107.8 . . ?
P2 C24 H24A 107.8 . . ?
C7 C6 C5 119.63(19) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C7 C2 121.95(19) . . ?
C6 C7 H7A 119.0 . . ?
C2 C7 H7A 119.0 . . ?
C11 C12 C13 119.67(19) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C20 C21 C22 110.7(2) . . ?
C20 C21 P2 111.78(15) . . ?
C22 C21 P2 114.48(15) . . ?
C20 C21 H21A 106.4 . . ?
C22 C21 H21A 106.4 . . ?
P2 C21 H21A 106.4 . . ?
C12 C11 C10 120.14(19) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C12 C13 C8 121.7(2) . . ?
C12 C13 H13A 119.1 . . ?
C8 C13 H13A 119.1 . . ?
C33 C34 C35 120.72(19) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
C36 C35 C34 120.97(19) . . ?
C36 C35 H35A 119.5 . . ?
C34 C35 H35A 119.5 . . ?
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 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C18 C17 111.7(2) . . ?
C19 C18 P1 110.15(17) . . ?
C17 C18 P1 110.71(17) . . ?
C19 C18 H18A 108.0 . . ?
C17 C18 H18A 108.0 . . ?
P1 C18 H18A 108.0 . . ?
C14 C15 C16 111.2(2) . . ?
C14 C15 P1 108.59(15) . . ?
C16 C15 P1 118.28(19) . . ?
C14 C15 H15A 106.0 . . ?
C16 C15 H15A 106.0 . . ?
P1 C15 H15A 106.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C40 C41 C42 119.9(3) . . ?
C40 C41 H41A 120.1 . . ?
C42 C41 H41A 120.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C39 C40 C41 119.6(3) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C42 C43 C38 120.1(3) . . ?
C42 C43 H43A 119.9 . . ?
C38 C43 H43A 119.9 . . ?
C43 C38 C39 119.8(3) . . ?
C43 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
N1 Cu1 P2 C9 153.70(8) . . . . ?
P1 Cu1 P2 C9 -50.87(7) . . . . ?
Si1 Cu1 P2 C9 25.36(7) . . . . ?
N1 Cu1 P2 C24 -84.41(10) . . . . ?
P1 Cu1 P2 C24 71.03(8) . . . . ?
Si1 Cu1 P2 C24 147.25(8) . . . . ?
N1 Cu1 P2 C21 37.25(10) . . . . ?
P1 Cu1 P2 C21 -167.32(8) . . . . ?
Si1 Cu1 P2 C21 -91.09(8) . . . . ?
N1 Cu1 P1 C3 -123.29(8) . . . . ?
P2 Cu1 P1 C3 80.14(7) . . . . ?
Si1 Cu1 P1 C3 3.80(7) . . . . ?
N1 Cu1 P1 C18 114.83(11) . . . . ?
P2 Cu1 P1 C18 -41.74(10) . . . . ?
Si1 Cu1 P1 C18 -118.07(10) . . . . ?
N1 Cu1 P1 C15 -6.97(9) . . . . ?
P2 Cu1 P1 C15 -163.54(8) . . . . ?
Si1 Cu1 P1 C15 120.13(8) . . . . ?
N1 Cu1 Si1 C1 -23.65(13) . . . . ?
P2 Cu1 Si1 C1 93.67(11) . . . . ?
P1 Cu1 Si1 C1 -132.82(11) . . . . ?
N1 Cu1 Si1 C8 -141.42(9) . . . . ?
P2 Cu1 Si1 C8 -24.10(6) . . . . ?
P1 Cu1 Si1 C8 109.41(6) . . . . ?
N1 Cu1 Si1 C2 106.06(9) . . . . ?
P2 Cu1 Si1 C2 -136.62(6) . . . . ?
P1 Cu1 Si1 C2 -3.11(6) . . . . ?
P2 Cu1 N1 C37 78.81(16) . . . . ?
P1 Cu1 N1 C37 -82.14(15) . . . . ?
Si1 Cu1 N1 C37 -178.89(12) . . . . ?
P2 Cu1 N1 C26 -102.01(18) . . . . ?
P1 Cu1 N1 C26 97.04(18) . . . . ?
Si1 Cu1 N1 C26 0.3(2) . . . . ?
C1 Si1 C2 C7 -29.91(18) . . . . ?
C8 Si1 C2 C7 87.88(17) . . . . ?
Cu1 Si1 C2 C7 -178.45(14) . . . . ?
C1 Si1 C2 C3 150.57(17) . . . . ?
C8 Si1 C2 C3 -91.64(18) . . . . ?
Cu1 Si1 C2 C3 2.03(17) . . . . ?
C26 N1 C37 C36 -179.57(19) . . . . ?
Cu1 N1 C37 C36 -0.2(3) . . . . ?
C26 N1 C37 C32 0.4(2) . . . . ?
Cu1 N1 C37 C32 179.78(13) . . . . ?
N1 C37 C32 C33 177.46(18) . . . . ?
C36 C37 C32 C33 -2.6(3) . . . . ?
N1 C37 C32 C31 -0.8(2) . . . . ?
C36 C37 C32 C31 179.18(17) . . . . ?
C30 C31 C32 C33 3.3(4) . . . . ?
C26 C31 C32 C33 -177.0(2) . . . . ?
C30 C31 C32 C37 -178.8(2) . . . . ?
C26 C31 C32 C37 0.8(2) . . . . ?
C7 C2 C3 C4 -0.9(3) . . . . ?
Si1 C2 C3 C4 178.61(15) . . . . ?
C7 C2 C3 P1 -178.72(15) . . . . ?
Si1 C2 C3 P1 0.8(2) . . . . ?
C18 P1 C3 C4 -49.23(18) . . . . ?
C15 P1 C3 C4 60.53(18) . . . . ?
Cu1 P1 C3 C4 178.11(13) . . . . ?
C18 P1 C3 C2 128.58(17) . . . . ?
C15 P1 C3 C2 -121.65(17) . . . . ?
Cu1 P1 C3 C2 -4.08(17) . . . . ?
C37 N1 C26 C27 179.6(2) . . . . ?
Cu1 N1 C26 C27 0.3(3) . . . . ?
C37 N1 C26 C31 0.2(2) . . . . ?
Cu1 N1 C26 C31 -179.13(14) . . . . ?
C30 C31 C26 N1 179.09(17) . . . . ?
C32 C31 C26 N1 -0.6(2) . . . . ?
C30 C31 C26 C27 -0.4(3) . . . . ?
C32 C31 C26 C27 179.83(18) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
P1 C3 C4 C5 178.00(16) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C37 C32 C33 C34 -0.4(3) . . . . ?
C31 C32 C33 C34 177.2(2) . . . . ?
C26 C31 C30 C29 0.2(3) . . . . ?
C32 C31 C30 C29 179.8(2) . . . . ?
C24 P2 C9 C10 25.4(2) . . . . ?
C21 P2 C9 C10 -81.83(19) . . . . ?
Cu1 P2 C9 C10 157.26(16) . . . . ?
C24 P2 C9 C8 -153.70(16) . . . . ?
C21 P2 C9 C8 99.08(17) . . . . ?
Cu1 P2 C9 C8 -21.82(17) . . . . ?
C10 C9 C8 C13 -0.6(3) . . . . ?
P2 C9 C8 C13 178.46(15) . . . . ?
C10 C9 C8 Si1 176.16(16) . . . . ?
P2 C9 C8 Si1 -4.7(2) . . . . ?
C1 Si1 C8 C9 -121.89(19) . . . . ?
C2 Si1 C8 C9 118.87(18) . . . . ?
Cu1 Si1 C8 C9 21.81(18) . . . . ?
C1 Si1 C8 C13 55.00(18) . . . . ?
C2 Si1 C8 C13 -64.24(17) . . . . ?
Cu1 Si1 C8 C13 -161.30(15) . . . . ?
N1 C37 C36 C35 -176.27(19) . . . . ?
C32 C37 C36 C35 3.8(3) . . . . ?
C31 C30 C29 C28 0.0(3) . . . . ?
C30 C29 C28 C27 0.1(3) . . . . ?
C29 C28 C27 C26 -0.4(3) . . . . ?
N1 C26 C27 C28 -178.9(2) . . . . ?
C31 C26 C27 C28 0.5(3) . . . . ?
C9 P2 C24 C25 69.67(16) . . . . ?
C21 P2 C24 C25 179.26(15) . . . . ?
Cu1 P2 C24 C25 -54.32(17) . . . . ?
C9 P2 C24 C23 -165.89(15) . . . . ?
C21 P2 C24 C23 -56.30(17) . . . . ?
Cu1 P2 C24 C23 70.12(16) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C2 -1.0(3) . . . . ?
C3 C2 C7 C6 1.3(3) . . . . ?
Si1 C2 C7 C6 -178.23(16) . . . . ?
C9 P2 C21 C20 -70.29(17) . . . . ?
C24 P2 C21 C20 -179.27(16) . . . . ?
Cu1 P2 C21 C20 48.37(17) . . . . ?
C9 P2 C21 C22 56.6(2) . . . . ?
C24 P2 C21 C22 -52.4(2) . . . . ?
Cu1 P2 C21 C22 175.28(16) . . . . ?
C13 C12 C11 C10 -0.5(3) . . . . ?
C12 C11 C10 C9 -0.4(3) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
P2 C9 C10 C11 -178.07(17) . . . . ?
C11 C12 C13 C8 0.8(3) . . . . ?
C9 C8 C13 C12 -0.3(3) . . . . ?
Si1 C8 C13 C12 -177.47(17) . . . . ?
C32 C33 C34 C35 2.2(3) . . . . ?
C37 C36 C35 C34 -2.0(3) . . . . ?
C33 C34 C35 C36 -1.0(3) . . . . ?
C3 P1 C18 C19 -59.53(18) . . . . ?
C15 P1 C18 C19 -169.22(16) . . . . ?
Cu1 P1 C18 C19 68.01(18) . . . . ?
C3 P1 C18 C17 176.41(18) . . . . ?
C15 P1 C18 C17 66.7(2) . . . . ?
Cu1 P1 C18 C17 -56.1(2) . . . . ?
C3 P1 C15 C14 51.56(18) . . . . ?
C18 P1 C15 C14 158.34(16) . . . . ?
Cu1 P1 C15 C14 -70.13(17) . . . . ?
C3 P1 C15 C16 -76.3(2) . . . . ?
C18 P1 C15 C16 30.5(2) . . . . ?
Cu1 P1 C15 C16 161.99(18) . . . . ?
C42 C41 C40 C39 -0.6(4) . . . . ?
C41 C40 C39 C38 0.8(4) . . . . ?
C40 C41 C42 C43 0.5(4) . . . . ?
C41 C42 C43 C38 -0.5(5) . . . . ?
C42 C43 C38 C39 0.7(4) . . . . ?
C40 C39 C38 C43 -0.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        32.59
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.109
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene/Pentane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_n0322a-1
_database_code_depnum_ccdc_archive 'CCDC 1497441'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (SiHP2)Cu(CbztBu)
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H64 Cu N P2 Si'
_chemical_formula_sum            'C45 H64 Cu N P2 Si'
_chemical_formula_weight         772.54

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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.3564(7)
_cell_length_b                   17.9168(10)
_cell_length_c                   20.0188(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.379(2)
_cell_angle_gamma                90.00
_cell_volume                     4273.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    82430
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      28.34

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8116
_exptl_absorpt_correction_T_max  0.8754
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82430
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         28.34
_reflns_number_total             10591
_reflns_number_gt                7207
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0498P)²+21.0941P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10591
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.1866
_refine_ls_wR_factor_gt          0.1572
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.56163(4) 0.25518(3) 0.52357(3) 0.02453(13) Uani 1 1 d . . .
N1 N 0.7263(3) 0.26111(19) 0.56429(18) 0.0262(7) Uani 1 1 d . . .
P1 P 0.44953(9) 0.29077(6) 0.59294(6) 0.0275(2) Uani 1 1 d . . .
P2 P 0.50531(8) 0.25373(6) 0.40592(5) 0.0226(2) Uani 1 1 d . . .
Si1 Si 0.40866(9) 0.12906(6) 0.50380(6) 0.0257(2) Uani 1 1 d . . .
C1 C 0.3876(4) 0.0384(2) 0.5446(2) 0.0351(10) Uani 1 1 d . . .
H1A H 0.3104 0.0211 0.5250 0.053 Uiso 1 1 calc R . .
H1B H 0.4011 0.0452 0.5947 0.053 Uiso 1 1 calc R . .
H1C H 0.4401 0.0012 0.5355 0.053 Uiso 1 1 calc R . .
C2 C 0.2930(3) 0.1928(2) 0.5152(2) 0.0258(8) Uani 1 1 d . . .
C3 C 0.3060(3) 0.2603(2) 0.5524(2) 0.0256(8) Uani 1 1 d . . .
C4 C 0.2097(4) 0.3002(2) 0.5548(2) 0.0320(9) Uani 1 1 d . . .
H4A H 0.2175 0.3453 0.5806 0.038 Uiso 1 1 calc R . .
C5 C 0.1037(3) 0.2756(3) 0.5206(2) 0.0345(10) Uani 1 1 d . . .
H5A H 0.0396 0.3041 0.5223 0.041 Uiso 1 1 calc R . .
C6 C 0.0908(3) 0.2098(3) 0.4840(3) 0.0361(10) Uani 1 1 d . . .
H6A H 0.0178 0.1926 0.4608 0.043 Uiso 1 1 calc R . .
C7 C 0.1848(3) 0.1683(3) 0.4810(2) 0.0324(9) Uani 1 1 d . . .
H7A H 0.1754 0.1230 0.4555 0.039 Uiso 1 1 calc R . .
C8 C 0.3911(3) 0.1180(2) 0.4084(2) 0.0265(8) Uani 1 1 d . . .
C9 C 0.4250(3) 0.1714(2) 0.3663(2) 0.0243(8) Uani 1 1 d . . .
C10 C 0.4008(3) 0.1594(2) 0.2944(2) 0.0312(9) Uani 1 1 d . . .
H10A H 0.4255 0.1947 0.2662 0.037 Uiso 1 1 calc R . .
C11 C 0.3419(4) 0.0973(3) 0.2641(3) 0.0388(10) Uani 1 1 d . . .
H11A H 0.3243 0.0908 0.2153 0.047 Uiso 1 1 calc R . .
C12 C 0.3084(4) 0.0446(3) 0.3050(3) 0.0394(11) Uani 1 1 d . . .
H12A H 0.2679 0.0016 0.2845 0.047 Uiso 1 1 calc R . .
C13 C 0.3343(3) 0.0548(2) 0.3762(2) 0.0327(9) Uani 1 1 d . . .
H13A H 0.3128 0.0175 0.4039 0.039 Uiso 1 1 calc R . .
C14 C 0.6019(4) 0.2278(3) 0.7108(3) 0.0499(13) Uani 1 1 d . . .
H14A H 0.6328 0.2758 0.7305 0.075 Uiso 1 1 calc R . .
H14B H 0.6413 0.2111 0.6770 0.075 Uiso 1 1 calc R . .
H14C H 0.6118 0.1907 0.7480 0.075 Uiso 1 1 calc R . .
C15 C 0.4771(4) 0.2368(3) 0.6751(2) 0.0369(10) Uani 1 1 d . . .
H15A H 0.4492 0.1852 0.6611 0.044 Uiso 1 1 calc R . .
C16 C 0.4112(5) 0.2630(3) 0.7254(2) 0.0440(12) Uani 1 1 d . . .
H16A H 0.4216 0.2274 0.7637 0.066 Uiso 1 1 calc R . .
H16B H 0.3313 0.2662 0.7011 0.066 Uiso 1 1 calc R . .
H16C H 0.4384 0.3122 0.7437 0.066 Uiso 1 1 calc R . .
C17 C 0.5498(4) 0.4166(3) 0.6643(3) 0.0428(11) Uani 1 1 d . . .
H17A H 0.6101 0.4062 0.6422 0.064 Uiso 1 1 calc R . .
H17B H 0.5649 0.3902 0.7087 0.064 Uiso 1 1 calc R . .
H17C H 0.5463 0.4704 0.6723 0.064 Uiso 1 1 calc R . .
C18 C 0.4383(4) 0.3903(2) 0.6174(2) 0.0332(9) Uani 1 1 d . . .
H18A H 0.3792 0.3946 0.6430 0.040 Uiso 1 1 calc R . .
C19 C 0.4038(4) 0.4382(3) 0.5515(3) 0.0412(11) Uani 1 1 d . . .
H19A H 0.3953 0.4902 0.5642 0.062 Uiso 1 1 calc R . .
H19B H 0.3324 0.4199 0.5219 0.062 Uiso 1 1 calc R . .
H19C H 0.4618 0.4349 0.5264 0.062 Uiso 1 1 calc R . .
C20 C 0.6947(4) 0.1829(3) 0.3864(3) 0.0428(11) Uani 1 1 d . . .
H20A H 0.7530 0.1806 0.3615 0.064 Uiso 1 1 calc R . .
H20B H 0.6468 0.1386 0.3755 0.064 Uiso 1 1 calc R . .
H20C H 0.7299 0.1847 0.4364 0.064 Uiso 1 1 calc R . .
C21 C 0.6238(3) 0.2525(2) 0.3645(2) 0.0291(8) Uani 1 1 d . . .
H21A H 0.5920 0.2512 0.3131 0.035 Uiso 1 1 calc R . .
C22 C 0.6950(4) 0.3240(3) 0.3836(3) 0.0414(11) Uani 1 1 d . . .
H22A H 0.7328 0.3237 0.4333 0.062 Uiso 1 1 calc R . .
H22B H 0.6461 0.3679 0.3725 0.062 Uiso 1 1 calc R . .
H22C H 0.7512 0.3258 0.3571 0.062 Uiso 1 1 calc R . .
C23 C 0.3047(4) 0.3315(3) 0.3838(3) 0.0395(11) Uani 1 1 d . . .
H23A H 0.2639 0.3783 0.3702 0.059 Uiso 1 1 calc R . .
H23B H 0.3164 0.3236 0.4337 0.059 Uiso 1 1 calc R . .
H23C H 0.2610 0.2899 0.3583 0.059 Uiso 1 1 calc R . .
C24 C 0.4187(4) 0.3355(2) 0.3671(2) 0.0304(9) Uani 1 1 d . . .
H24A H 0.4577 0.3805 0.3918 0.036 Uiso 1 1 calc R . .
C25 C 0.4026(4) 0.3502(3) 0.2901(2) 0.0392(11) Uani 1 1 d . . .
H25A H 0.3572 0.3101 0.2632 0.059 Uiso 1 1 calc R . .
H25B H 0.4760 0.3517 0.2801 0.059 Uiso 1 1 calc R . .
H25C H 0.3643 0.3981 0.2777 0.059 Uiso 1 1 calc R . .
C26 C 0.8029(3) 0.2048(2) 0.5867(2) 0.0251(8) Uani 1 1 d . . .
C27 C 0.7865(3) 0.1275(2) 0.5810(2) 0.0328(9) Uani 1 1 d . . .
H27A H 0.7137 0.1073 0.5625 0.039 Uiso 1 1 calc R . .
C28 C 0.8786(3) 0.0813(2) 0.6030(2) 0.0313(9) Uani 1 1 d . . .
H28A H 0.8674 0.0289 0.5985 0.038 Uiso 1 1 calc R . .
C29 C 0.9892(3) 0.1083(2) 0.6318(2) 0.0265(8) Uani 1 1 d . . .
C30 C 1.0044(3) 0.1844(2) 0.6381(2) 0.0257(8) Uani 1 1 d . . .
H30A H 1.0775 0.2041 0.6571 0.031 Uiso 1 1 calc R . .
C31 C 0.9129(3) 0.2332(2) 0.6166(2) 0.0249(8) Uani 1 1 d . . .
C32 C 0.9026(3) 0.3131(2) 0.6119(2) 0.0247(8) Uani 1 1 d . . .
C33 C 0.9784(3) 0.3725(2) 0.6296(2) 0.0270(8) Uani 1 1 d . . .
H33A H 1.0549 0.3625 0.6522 0.032 Uiso 1 1 calc R . .
C34 C 0.9438(3) 0.4458(2) 0.6146(2) 0.0279(8) Uani 1 1 d . . .
C35 C 0.8293(3) 0.4578(2) 0.5809(2) 0.0291(9) Uani 1 1 d . . .
H35A H 0.8043 0.5075 0.5697 0.035 Uiso 1 1 calc R . .
C36 C 0.7516(3) 0.4001(2) 0.5633(2) 0.0284(8) Uani 1 1 d . . .
H36A H 0.6753 0.4106 0.5408 0.034 Uiso 1 1 calc R . .
C37 C 0.7872(3) 0.3267(2) 0.5790(2) 0.0244(8) Uani 1 1 d . . .
C38 C 1.0865(3) 0.0520(2) 0.6519(2) 0.0301(9) Uani 1 1 d . . .
C39 C 1.0701(4) -0.0001(3) 0.7095(3) 0.0399(11) Uani 1 1 d . . .
H39A H 1.0697 0.0295 0.7507 0.060 Uiso 1 1 calc R . .
H39B H 1.1316 -0.0364 0.7213 0.060 Uiso 1 1 calc R . .
H39C H 0.9985 -0.0266 0.6934 0.060 Uiso 1 1 calc R . .
C40 C 1.0911(4) 0.0040(3) 0.5893(3) 0.0386(10) Uani 1 1 d . . .
H40A H 1.0217 -0.0251 0.5741 0.058 Uiso 1 1 calc R . .
H40B H 1.1554 -0.0300 0.6023 0.058 Uiso 1 1 calc R . .
H40C H 1.0990 0.0364 0.5514 0.058 Uiso 1 1 calc R . .
C41 C 1.2010(3) 0.0916(3) 0.6775(3) 0.0383(10) Uani 1 1 d . . .
H41A H 1.2112 0.1263 0.6419 0.057 Uiso 1 1 calc R . .
H41B H 1.2612 0.0544 0.6869 0.057 Uiso 1 1 calc R . .
H41C H 1.2031 0.1192 0.7201 0.057 Uiso 1 1 calc R . .
C42 C 1.0234(4) 0.5124(2) 0.6365(2) 0.0358(10) Uani 1 1 d . . .
C43 C 1.1454(4) 0.4909(3) 0.6452(3) 0.0515(14) Uani 1 1 d . . .
H43A H 1.1673 0.4527 0.6814 0.077 Uiso 1 1 calc R . .
H43B H 1.1931 0.5350 0.6586 0.077 Uiso 1 1 calc R . .
H43C H 1.1544 0.4711 0.6014 0.077 Uiso 1 1 calc R . .
C44 C 0.9957(5) 0.5759(3) 0.5834(3) 0.0564(15) Uani 1 1 d . . .
H44A H 1.0023 0.5578 0.5385 0.085 Uiso 1 1 calc R . .
H44B H 1.0481 0.6173 0.5990 0.085 Uiso 1 1 calc R . .
H44C H 0.9188 0.5932 0.5788 0.085 Uiso 1 1 calc R . .
C45 C 1.0094(4) 0.5418(3) 0.7060(3) 0.0510(13) Uani 1 1 d . . .
H45A H 0.9307 0.5552 0.7008 0.076 Uiso 1 1 calc R . .
H45B H 1.0567 0.5860 0.7200 0.076 Uiso 1 1 calc R . .
H45C H 1.0319 0.5030 0.7415 0.076 Uiso 1 1 calc R . .
H1 H 0.529(5) 0.156(3) 0.537(3) 0.061 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.984(3) . ?
Cu1 P2 2.2721(11) . ?
Cu1 P1 2.2965(11) . ?
Cu1 Si1 2.9049(12) . ?
Cu1 H1 1.86(6) . ?
N1 C26 1.375(5) . ?
N1 C37 1.384(5) . ?
P1 C3 1.828(4) . ?
P1 C15 1.861(5) . ?
P1 C18 1.863(4) . ?
P2 C9 1.837(4) . ?
P2 C24 1.859(4) . ?
P2 C21 1.864(4) . ?
Si1 C1 1.868(4) . ?
Si1 C8 1.874(4) . ?
Si1 C2 1.890(4) . ?
Si1 H1 1.54(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.402(6) . ?
C2 C3 1.406(6) . ?
C3 C4 1.400(5) . ?
C4 C5 1.380(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.374(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.393(6) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.397(6) . ?
C8 C9 1.410(5) . ?
C9 C10 1.408(6) . ?
C10 C11 1.379(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.387(6) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.527(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.527(6) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.523(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.536(7) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.521(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.543(6) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.534(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.523(6) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.399(6) . ?
C26 C31 1.426(5) . ?
C27 C28 1.382(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.419(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.379(6) . ?
C29 C38 1.540(6) . ?
C30 C31 1.404(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.437(6) . ?
C32 C33 1.401(5) . ?
C32 C37 1.424(5) . ?
C33 C34 1.389(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.413(5) . ?
C34 C42 1.535(6) . ?
C35 C36 1.391(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.396(6) . ?
C36 H36A 0.9500 . ?
C38 C40 1.533(6) . ?
C38 C39 1.539(6) . ?
C38 C41 1.543(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.520(6) . ?
C42 C44 1.532(7) . ?
C42 C45 1.540(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
N1 Cu1 P2 115.17(10) . . ?
N1 Cu1 P1 117.00(10) . . ?
P2 Cu1 P1 124.19(4) . . ?
N1 Cu1 Si1 131.07(10) . . ?
P2 Cu1 Si1 80.82(4) . . ?
P1 Cu1 Si1 79.83(4) . . ?
N1 Cu1 H1 103.4(17) . . ?
P2 Cu1 H1 97.2(17) . . ?
P1 Cu1 H1 89.0(17) . . ?
Si1 Cu1 H1 28.0(17) . . ?
C26 N1 C37 105.4(3) . . ?
C26 N1 Cu1 129.5(3) . . ?
C37 N1 Cu1 124.9(3) . . ?
C3 P1 C15 99.57(19) . . ?
C3 P1 C18 105.75(19) . . ?
C15 P1 C18 105.9(2) . . ?
C3 P1 Cu1 108.55(13) . . ?
C15 P1 Cu1 113.06(15) . . ?
C18 P1 Cu1 121.56(14) . . ?
C9 P2 C24 105.53(19) . . ?
C9 P2 C21 101.37(18) . . ?
C24 P2 C21 104.82(19) . . ?
C9 P2 Cu1 116.02(13) . . ?
C24 P2 Cu1 114.12(14) . . ?
C21 P2 Cu1 113.58(14) . . ?
C1 Si1 C8 111.2(2) . . ?
C1 Si1 C2 106.00(18) . . ?
C8 Si1 C2 107.44(18) . . ?
C1 Si1 Cu1 141.11(16) . . ?
C8 Si1 Cu1 96.67(12) . . ?
C2 Si1 Cu1 89.92(13) . . ?
C1 Si1 H1 108(2) . . ?
C8 Si1 H1 109(2) . . ?
C2 Si1 H1 115(2) . . ?
Cu1 Si1 H1 35(2) . . ?
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 . . ?
C7 C2 C3 119.2(4) . . ?
C7 C2 Si1 113.9(3) . . ?
C3 C2 Si1 126.9(3) . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 P1 124.4(3) . . ?
C2 C3 P1 116.9(3) . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 120.7(4) . . ?
C6 C7 H7A 119.7 . . ?
C2 C7 H7A 119.7 . . ?
C13 C8 C9 117.8(4) . . ?
C13 C8 Si1 117.7(3) . . ?
C9 C8 Si1 124.4(3) . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 P2 120.5(3) . . ?
C8 C9 P2 119.9(3) . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C8 122.1(4) . . ?
C12 C13 H13A 118.9 . . ?
C8 C13 H13A 118.9 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C15 C16 111.9(4) . . ?
C14 C15 P1 113.2(3) . . ?
C16 C15 P1 114.7(3) . . ?
C14 C15 H15A 105.3 . . ?
C16 C15 H15A 105.3 . . ?
P1 C15 H15A 105.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 C18 C19 110.9(4) . . ?
C17 C18 P1 109.9(3) . . ?
C19 C18 P1 109.4(3) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
P1 C18 H18A 108.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20 C21 C22 111.3(4) . . ?
C20 C21 P2 110.0(3) . . ?
C22 C21 P2 110.1(3) . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
P2 C21 H21A 108.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C23 110.4(4) . . ?
C25 C24 P2 117.7(3) . . ?
C23 C24 P2 109.3(3) . . ?
C25 C24 H24A 106.2 . . ?
C23 C24 H24A 106.2 . . ?
P2 C24 H24A 106.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 128.9(4) . . ?
N1 C26 C31 111.8(3) . . ?
C27 C26 C31 119.3(4) . . ?
C28 C27 C26 118.5(4) . . ?
C28 C27 H27A 120.7 . . ?
C26 C27 H27A 120.7 . . ?
C27 C28 C29 123.2(4) . . ?
C27 C28 H28A 118.4 . . ?
C29 C28 H28A 118.4 . . ?
C30 C29 C28 117.9(4) . . ?
C30 C29 C38 123.1(4) . . ?
C28 C29 C38 118.9(4) . . ?
C29 C30 C31 120.6(4) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
C30 C31 C26 120.4(4) . . ?
C30 C31 C32 133.7(4) . . ?
C26 C31 C32 105.7(3) . . ?
C33 C32 C37 120.5(4) . . ?
C33 C32 C31 134.3(4) . . ?
C37 C32 C31 105.2(3) . . ?
C34 C33 C32 121.1(4) . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C33 C34 C35 117.3(4) . . ?
C33 C34 C42 122.4(4) . . ?
C35 C34 C42 120.2(4) . . ?
C36 C35 C34 123.0(4) . . ?
C36 C35 H35A 118.5 . . ?
C34 C35 H35A 118.5 . . ?
C35 C36 C37 119.2(4) . . ?
C35 C36 H36A 120.4 . . ?
C37 C36 H36A 120.4 . . ?
N1 C37 C36 129.2(3) . . ?
N1 C37 C32 111.9(3) . . ?
C36 C37 C32 118.9(4) . . ?
C40 C38 C39 108.3(4) . . ?
C40 C38 C29 110.5(4) . . ?
C39 C38 C29 110.0(3) . . ?
C40 C38 C41 107.5(4) . . ?
C39 C38 C41 108.7(4) . . ?
C29 C38 C41 111.6(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C44 107.5(4) . . ?
C43 C42 C34 112.2(4) . . ?
C44 C42 C34 111.7(4) . . ?
C43 C42 C45 109.2(4) . . ?
C44 C42 C45 108.3(4) . . ?
C34 C42 C45 107.9(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
P2 Cu1 N1 C26 -94.5(3) . . . . ?
P1 Cu1 N1 C26 106.1(3) . . . . ?
Si1 Cu1 N1 C26 5.6(4) . . . . ?
P2 Cu1 N1 C37 88.9(3) . . . . ?
P1 Cu1 N1 C37 -70.5(3) . . . . ?
Si1 Cu1 N1 C37 -170.9(3) . . . . ?
N1 Cu1 P1 C3 -166.95(17) . . . . ?
P2 Cu1 P1 C3 35.65(15) . . . . ?
Si1 Cu1 P1 C3 -35.82(14) . . . . ?
N1 Cu1 P1 C15 -57.5(2) . . . . ?
P2 Cu1 P1 C15 145.13(17) . . . . ?
Si1 Cu1 P1 C15 73.66(17) . . . . ?
N1 Cu1 P1 C18 70.2(2) . . . . ?
P2 Cu1 P1 C18 -87.19(18) . . . . ?
Si1 Cu1 P1 C18 -158.66(18) . . . . ?
N1 Cu1 P2 C9 120.40(17) . . . . ?
P1 Cu1 P2 C9 -81.83(14) . . . . ?
Si1 Cu1 P2 C9 -10.86(14) . . . . ?
N1 Cu1 P2 C24 -116.58(18) . . . . ?
P1 Cu1 P2 C24 41.19(16) . . . . ?
Si1 Cu1 P2 C24 112.16(15) . . . . ?
N1 Cu1 P2 C21 3.51(19) . . . . ?
P1 Cu1 P2 C21 161.28(15) . . . . ?
Si1 Cu1 P2 C21 -127.75(15) . . . . ?
N1 Cu1 Si1 C1 32.8(3) . . . . ?
P2 Cu1 Si1 C1 148.4(2) . . . . ?
P1 Cu1 Si1 C1 -84.2(2) . . . . ?
N1 Cu1 Si1 C8 -103.66(18) . . . . ?
P2 Cu1 Si1 C8 11.85(13) . . . . ?
P1 Cu1 Si1 C8 139.25(13) . . . . ?
N1 Cu1 Si1 C2 148.79(18) . . . . ?
P2 Cu1 Si1 C2 -95.70(13) . . . . ?
P1 Cu1 Si1 C2 31.70(13) . . . . ?
C1 Si1 C2 C7 -63.1(4) . . . . ?
C8 Si1 C2 C7 55.9(3) . . . . ?
Cu1 Si1 C2 C7 152.8(3) . . . . ?
C1 Si1 C2 C3 117.9(4) . . . . ?
C8 Si1 C2 C3 -123.1(4) . . . . ?
Cu1 Si1 C2 C3 -26.1(3) . . . . ?
C7 C2 C3 C4 0.9(6) . . . . ?
Si1 C2 C3 C4 179.8(3) . . . . ?
C7 C2 C3 P1 -177.7(3) . . . . ?
Si1 C2 C3 P1 1.1(5) . . . . ?
C15 P1 C3 C4 97.0(4) . . . . ?
C18 P1 C3 C4 -12.7(4) . . . . ?
Cu1 P1 C3 C4 -144.6(3) . . . . ?
C15 P1 C3 C2 -84.4(3) . . . . ?
C18 P1 C3 C2 165.9(3) . . . . ?
Cu1 P1 C3 C2 34.0(3) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
P1 C3 C4 C5 177.3(3) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C4 C5 C6 C7 -0.6(7) . . . . ?
C5 C6 C7 C2 0.2(7) . . . . ?
C3 C2 C7 C6 -0.4(6) . . . . ?
Si1 C2 C7 C6 -179.4(3) . . . . ?
C1 Si1 C8 C13 18.5(4) . . . . ?
C2 Si1 C8 C13 -97.1(3) . . . . ?
Cu1 Si1 C8 C13 170.9(3) . . . . ?
C1 Si1 C8 C9 -165.6(3) . . . . ?
C2 Si1 C8 C9 78.8(4) . . . . ?
Cu1 Si1 C8 C9 -13.3(3) . . . . ?
C13 C8 C9 C10 0.1(6) . . . . ?
Si1 C8 C9 C10 -175.7(3) . . . . ?
C13 C8 C9 P2 -177.4(3) . . . . ?
Si1 C8 C9 P2 6.8(5) . . . . ?
C24 P2 C9 C10 62.2(4) . . . . ?
C21 P2 C9 C10 -46.8(4) . . . . ?
Cu1 P2 C9 C10 -170.3(3) . . . . ?
C24 P2 C9 C8 -120.3(3) . . . . ?
C21 P2 C9 C8 130.6(3) . . . . ?
Cu1 P2 C9 C8 7.1(4) . . . . ?
C8 C9 C10 C11 1.7(6) . . . . ?
P2 C9 C10 C11 179.2(3) . . . . ?
C9 C10 C11 C12 -1.8(7) . . . . ?
C10 C11 C12 C13 0.1(7) . . . . ?
C11 C12 C13 C8 1.7(7) . . . . ?
C9 C8 C13 C12 -1.8(6) . . . . ?
Si1 C8 C13 C12 174.3(3) . . . . ?
C3 P1 C15 C14 160.1(4) . . . . ?
C18 P1 C15 C14 -90.4(4) . . . . ?
Cu1 P1 C15 C14 45.1(4) . . . . ?
C3 P1 C15 C16 -69.8(4) . . . . ?
C18 P1 C15 C16 39.7(4) . . . . ?
Cu1 P1 C15 C16 175.2(3) . . . . ?
C3 P1 C18 C17 168.7(3) . . . . ?
C15 P1 C18 C17 63.6(4) . . . . ?
Cu1 P1 C18 C17 -67.2(4) . . . . ?
C3 P1 C18 C19 -69.3(3) . . . . ?
C15 P1 C18 C19 -174.4(3) . . . . ?
Cu1 P1 C18 C19 54.8(3) . . . . ?
C9 P2 C21 C20 -64.4(3) . . . . ?
C24 P2 C21 C20 -174.0(3) . . . . ?
Cu1 P2 C21 C20 60.8(3) . . . . ?
C9 P2 C21 C22 172.6(3) . . . . ?
C24 P2 C21 C22 63.0(3) . . . . ?
Cu1 P2 C21 C22 -62.2(3) . . . . ?
C9 P2 C24 C25 -67.0(4) . . . . ?
C21 P2 C24 C25 39.6(4) . . . . ?
Cu1 P2 C24 C25 164.5(3) . . . . ?
C9 P2 C24 C23 60.0(3) . . . . ?
C21 P2 C24 C23 166.6(3) . . . . ?
Cu1 P2 C24 C23 -68.5(3) . . . . ?
C37 N1 C26 C27 -176.4(4) . . . . ?
Cu1 N1 C26 C27 6.5(6) . . . . ?
C37 N1 C26 C31 0.7(4) . . . . ?
Cu1 N1 C26 C31 -176.4(3) . . . . ?
N1 C26 C27 C28 175.1(4) . . . . ?
C31 C26 C27 C28 -1.8(6) . . . . ?
C26 C27 C28 C29 0.8(7) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C27 C28 C29 C38 -177.5(4) . . . . ?
C28 C29 C30 C31 0.2(6) . . . . ?
C38 C29 C30 C31 177.6(4) . . . . ?
C29 C30 C31 C26 -1.2(6) . . . . ?
C29 C30 C31 C32 -174.8(4) . . . . ?
N1 C26 C31 C30 -175.4(3) . . . . ?
C27 C26 C31 C30 2.0(6) . . . . ?
N1 C26 C31 C32 -0.2(4) . . . . ?
C27 C26 C31 C32 177.2(4) . . . . ?
C30 C31 C32 C33 -3.5(8) . . . . ?
C26 C31 C32 C33 -177.8(4) . . . . ?
C30 C31 C32 C37 173.9(4) . . . . ?
C26 C31 C32 C37 -0.4(4) . . . . ?
C37 C32 C33 C34 -1.1(6) . . . . ?
C31 C32 C33 C34 176.0(4) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C32 C33 C34 C42 176.9(4) . . . . ?
C33 C34 C35 C36 0.8(6) . . . . ?
C42 C34 C35 C36 -176.3(4) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C26 N1 C37 C36 175.9(4) . . . . ?
Cu1 N1 C37 C36 -6.9(6) . . . . ?
C26 N1 C37 C32 -0.9(4) . . . . ?
Cu1 N1 C37 C32 176.3(3) . . . . ?
C35 C36 C37 N1 -177.4(4) . . . . ?
C35 C36 C37 C32 -0.8(6) . . . . ?
C33 C32 C37 N1 178.7(4) . . . . ?
C31 C32 C37 N1 0.8(4) . . . . ?
C33 C32 C37 C36 1.5(6) . . . . ?
C31 C32 C37 C36 -176.3(4) . . . . ?
C30 C29 C38 C40 -121.0(4) . . . . ?
C28 C29 C38 C40 56.4(5) . . . . ?
C30 C29 C38 C39 119.4(4) . . . . ?
C28 C29 C38 C39 -63.2(5) . . . . ?
C30 C29 C38 C41 -1.4(6) . . . . ?
C28 C29 C38 C41 176.0(4) . . . . ?
C33 C34 C42 C43 25.5(6) . . . . ?
C35 C34 C42 C43 -157.6(4) . . . . ?
C33 C34 C42 C44 146.3(5) . . . . ?
C35 C34 C42 C44 -36.8(6) . . . . ?
C33 C34 C42 C45 -94.8(5) . . . . ?
C35 C34 C42 C45 82.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.111
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Pentane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_n0441a-1
_database_code_depnum_ccdc_archive 'CCDC 1497439'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (SiHP2)CuCl
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H40 Cl Cu P2 Si'
_chemical_formula_sum            'C25 H40 Cl Cu P2 Si'
_chemical_formula_weight         529.59

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.1187(5)
_cell_length_b                   16.0444(9)
_cell_length_c                   18.4747(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5690(18)
_cell_angle_gamma                90.00
_cell_volume                     2685.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    61307
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      32.68

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_T_max  0.7362
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61307
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         32.68
_reflns_number_total             9816
_reflns_number_gt                8333
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0401P)²+1.2772P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9816
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.098676(16) 0.753068(9) 0.118209(9) 0.02196(4) Uani 1 1 d . . .
Si1 Si 0.00091(4) 0.77188(2) 0.273051(19) 0.02446(7) Uani 1 1 d . . .
H1 H -0.1047(19) 0.8006(10) 0.2167(9) 0.026(4) Uiso 1 1 d . . .
P1 P -0.10554(3) 0.618090(19) 0.151422(17) 0.02098(6) Uani 1 1 d . . .
P2 P 0.10451(3) 0.83126(2) 0.108235(17) 0.02111(6) Uani 1 1 d . . .
Cl1 Cl -0.29941(4) 0.80749(2) 0.05076(2) 0.03449(8) Uani 1 1 d . . .
C1 C -0.0183(2) 0.84304(11) 0.35182(9) 0.0434(4) Uani 1 1 d . . .
H1A H -0.1194 0.8400 0.3647 0.065 Uiso 1 1 calc R . .
H1B H 0.0036 0.9004 0.3382 0.065 Uiso 1 1 calc R . .
H1C H 0.0510 0.8259 0.3937 0.065 Uiso 1 1 calc R . .
C2 C -0.04625(14) 0.66277(9) 0.29945(7) 0.0255(2) Uani 1 1 d . . .
C3 C -0.10098(14) 0.60007(8) 0.24965(7) 0.0245(2) Uani 1 1 d . . .
C4 C -0.14352(16) 0.52304(9) 0.27627(8) 0.0313(3) Uani 1 1 d . . .
H4 H -0.1831 0.4815 0.2429 0.038 Uiso 1 1 calc R . .
C5 C -0.12887(17) 0.50630(10) 0.35076(9) 0.0362(3) Uani 1 1 d . . .
H5 H -0.1586 0.4539 0.3680 0.043 Uiso 1 1 calc R . .
C6 C -0.07103(17) 0.56619(11) 0.39910(8) 0.0363(3) Uani 1 1 d . . .
H6 H -0.0582 0.5544 0.4498 0.044 Uiso 1 1 calc R . .
C7 C -0.03131(16) 0.64371(10) 0.37421(7) 0.0319(3) Uani 1 1 d . . .
H7 H 0.0068 0.6847 0.4084 0.038 Uiso 1 1 calc R . .
C8 C 0.19751(14) 0.78139(8) 0.25043(7) 0.0241(2) Uani 1 1 d . . .
C9 C 0.24453(13) 0.80801(8) 0.18397(7) 0.0219(2) Uani 1 1 d . . .
C10 C 0.39545(14) 0.81182(9) 0.17634(8) 0.0287(3) Uani 1 1 d . . .
H10 H 0.4264 0.8308 0.1318 0.034 Uiso 1 1 calc R . .
C11 C 0.50007(16) 0.78826(10) 0.23285(10) 0.0373(3) Uani 1 1 d . . .
H11 H 0.6021 0.7901 0.2268 0.045 Uiso 1 1 calc R . .
C12 C 0.45564(19) 0.76205(10) 0.29803(10) 0.0414(4) Uani 1 1 d . . .
H12 H 0.5273 0.7459 0.3369 0.050 Uiso 1 1 calc R . .
C13 C 0.30635(18) 0.75913(9) 0.30705(9) 0.0337(3) Uani 1 1 d . . .
H13 H 0.2775 0.7417 0.3525 0.040 Uiso 1 1 calc R . .
C14 C -0.41076(17) 0.60363(11) 0.13315(11) 0.0422(4) Uani 1 1 d . . .
H14A H -0.4138 0.6626 0.1191 0.063 Uiso 1 1 calc R . .
H14B H -0.4091 0.5990 0.1861 0.063 Uiso 1 1 calc R . .
H14C H -0.4983 0.5752 0.1092 0.063 Uiso 1 1 calc R . .
C15 C -0.27237(16) 0.56340(9) 0.10972(8) 0.0302(3) Uani 1 1 d . . .
H15 H -0.2679 0.5040 0.1263 0.036 Uiso 1 1 calc R . .
C16 C -0.2753(2) 0.56553(12) 0.02661(9) 0.0441(4) Uani 1 1 d . . .
H16A H -0.3658 0.5388 0.0041 0.066 Uiso 1 1 calc R . .
H16B H -0.1893 0.5356 0.0125 0.066 Uiso 1 1 calc R . .
H16C H -0.2725 0.6235 0.0102 0.066 Uiso 1 1 calc R . .
C17 C 0.0269(2) 0.45807(10) 0.13107(12) 0.0485(5) Uani 1 1 d . . .
H17A H 0.1128 0.4292 0.1156 0.073 Uiso 1 1 calc R . .
H17B H -0.0620 0.4418 0.0994 0.073 Uiso 1 1 calc R . .
H17C H 0.0158 0.4428 0.1815 0.073 Uiso 1 1 calc R . .
C18 C 0.04909(16) 0.55224(8) 0.12602(8) 0.0301(3) Uani 1 1 d . . .
H18 H 0.0607 0.5651 0.0740 0.036 Uiso 1 1 calc R . .
C19 C 0.19318(17) 0.57693(12) 0.17108(10) 0.0421(4) Uani 1 1 d . . .
H19A H 0.1878 0.5630 0.2224 0.063 Uiso 1 1 calc R . .
H19B H 0.2090 0.6370 0.1664 0.063 Uiso 1 1 calc R . .
H19C H 0.2754 0.5466 0.1534 0.063 Uiso 1 1 calc R . .
C20 C 0.02351(18) 0.97195(10) 0.18317(9) 0.0365(3) Uani 1 1 d . . .
H20A H 0.0970 0.9578 0.2243 0.055 Uiso 1 1 calc R . .
H20B H -0.0689 0.9425 0.1883 0.055 Uiso 1 1 calc R . .
H20C H 0.0058 1.0322 0.1827 0.055 Uiso 1 1 calc R . .
C21 C 0.08053(15) 0.94602(8) 0.11219(8) 0.0283(3) Uani 1 1 d . . .
H21 H 0.0029 0.9615 0.0717 0.034 Uiso 1 1 calc R . .
C22 C 0.21892(19) 0.99602(10) 0.10097(10) 0.0405(4) Uani 1 1 d . . .
H22A H 0.1974 1.0557 0.1035 0.061 Uiso 1 1 calc R . .
H22B H 0.2494 0.9829 0.0531 0.061 Uiso 1 1 calc R . .
H22C H 0.2986 0.9815 0.1391 0.061 Uiso 1 1 calc R . .
C23 C 0.0966(2) 0.85264(12) -0.03977(8) 0.0448(4) Uani 1 1 d . . .
H23A H 0.1410 0.8422 -0.0848 0.067 Uiso 1 1 calc R . .
H23B H 0.0865 0.9128 -0.0328 0.067 Uiso 1 1 calc R . .
H23C H -0.0010 0.8264 -0.0432 0.067 Uiso 1 1 calc R . .
C24 C 0.19523(17) 0.81591(9) 0.02490(7) 0.0304(3) Uani 1 1 d . . .
H24 H 0.2916 0.8463 0.0304 0.036 Uiso 1 1 calc R . .
C25 C 0.2242(2) 0.72378(12) 0.01303(10) 0.0466(4) Uani 1 1 d . . .
H25A H 0.1307 0.6931 0.0094 0.070 Uiso 1 1 calc R . .
H25B H 0.2909 0.7022 0.0541 0.070 Uiso 1 1 calc R . .
H25C H 0.2697 0.7167 -0.0321 0.070 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2537(4) . ?
Cu1 P2 2.2624(4) . ?
Cu1 Cl1 2.2680(4) . ?
Cu1 Si1 2.9163(4) . ?
Cu1 H1 1.979(17) . ?
Si1 C1 1.8736(16) . ?
Si1 C2 1.8802(14) . ?
Si1 C8 1.8930(13) . ?
Si1 H1 1.412(17) . ?
P1 C3 1.8333(13) . ?
P1 C15 1.8465(14) . ?
P1 C18 1.8644(14) . ?
P2 C9 1.8216(13) . ?
P2 C24 1.8458(14) . ?
P2 C21 1.8567(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.4059(18) . ?
C2 C3 1.4152(19) . ?
C3 C4 1.4012(18) . ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.4032(19) . ?
C8 C9 1.4123(18) . ?
C9 C10 1.4006(18) . ?
C10 C11 1.384(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.524(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.533(2) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.529(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.525(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.523(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.529(2) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.529(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.522(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
P1 Cu1 P2 127.124(14) . . ?
P1 Cu1 Cl1 118.277(14) . . ?
P2 Cu1 Cl1 111.021(15) . . ?
P1 Cu1 Si1 81.234(12) . . ?
P2 Cu1 Si1 81.750(12) . . ?
Cl1 Cu1 Si1 129.813(14) . . ?
P1 Cu1 H1 96.6(5) . . ?
P2 Cu1 H1 88.3(5) . . ?
Cl1 Cu1 H1 104.6(5) . . ?
Si1 Cu1 H1 25.4(5) . . ?
C1 Si1 C2 108.75(7) . . ?
C1 Si1 C8 107.30(8) . . ?
C2 Si1 C8 112.51(6) . . ?
C1 Si1 Cu1 141.14(6) . . ?
C2 Si1 Cu1 95.93(4) . . ?
C8 Si1 Cu1 89.33(4) . . ?
C1 Si1 H1 104.9(7) . . ?
C2 Si1 H1 109.7(7) . . ?
C8 Si1 H1 113.2(7) . . ?
Cu1 Si1 H1 37.0(7) . . ?
C3 P1 C15 105.21(6) . . ?
C3 P1 C18 103.16(6) . . ?
C15 P1 C18 103.68(7) . . ?
C3 P1 Cu1 115.01(4) . . ?
C15 P1 Cu1 112.97(5) . . ?
C18 P1 Cu1 115.51(4) . . ?
C9 P2 C24 105.76(6) . . ?
C9 P2 C21 104.37(6) . . ?
C24 P2 C21 103.37(7) . . ?
C9 P2 Cu1 109.42(4) . . ?
C24 P2 Cu1 116.31(5) . . ?
C21 P2 Cu1 116.46(5) . . ?
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 . . ?
C7 C2 C3 118.13(13) . . ?
C7 C2 Si1 117.26(11) . . ?
C3 C2 Si1 124.56(9) . . ?
C4 C3 C2 119.34(12) . . ?
C4 C3 P1 120.71(11) . . ?
C2 C3 P1 119.86(9) . . ?
C5 C4 C3 121.17(15) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 119.54(14) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.39(13) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 121.38(15) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C13 C8 C9 117.77(12) . . ?
C13 C8 Si1 114.95(10) . . ?
C9 C8 Si1 127.28(9) . . ?
C10 C9 C8 120.01(12) . . ?
C10 C9 P2 121.62(10) . . ?
C8 C9 P2 118.29(9) . . ?
C11 C10 C9 120.84(14) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 119.73(14) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.27(14) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 121.37(15) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C15 C16 110.80(14) . . ?
C14 C15 P1 110.48(10) . . ?
C16 C15 P1 109.04(10) . . ?
C14 C15 H15 108.8 . . ?
C16 C15 H15 108.8 . . ?
P1 C15 H15 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C17 109.58(14) . . ?
C19 C18 P1 110.16(10) . . ?
C17 C18 P1 115.83(11) . . ?
C19 C18 H18 106.9 . . ?
C17 C18 H18 106.9 . . ?
P1 C18 H18 106.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20 C21 C22 109.99(12) . . ?
C20 C21 P2 110.99(10) . . ?
C22 C21 P2 114.34(10) . . ?
C20 C21 H21 107.1 . . ?
C22 C21 H21 107.1 . . ?
P2 C21 H21 107.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C23 110.99(14) . . ?
C25 C24 P2 110.59(10) . . ?
C23 C24 P2 108.69(11) . . ?
C25 C24 H24 108.8 . . ?
C23 C24 H24 108.8 . . ?
P2 C24 H24 108.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        32.68
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.069
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene/Pentane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_n0288a-1
_database_code_depnum_ccdc_archive 'CCDC 1497445'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (PPMeP)Cu(CbztBu)
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H63 Cu N P3'
_chemical_formula_sum            'C45 H63 Cu N P3'
_chemical_formula_weight         774.41

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.0350(11)
_cell_length_b                   18.3622(13)
_cell_length_c                   17.9391(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.764(2)
_cell_angle_gamma                90.00
_cell_volume                     4254.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    62896
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      26.16

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9137
_exptl_absorpt_correction_T_max  0.9313
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62896
_diffrn_reflns_av_R_equivalents  0.1720
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         26.16
_reflns_number_total             8479
_reflns_number_gt                4965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0466P)²+4.4645P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8479
_refine_ls_number_parameters     526
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74474(4) 0.24395(2) 0.72647(3) 0.03044(15) Uani 1 1 d U . .
N1 N 0.7511(3) 0.25405(16) 0.61732(17) 0.0349(8) Uani 1 1 d U . .
P1 P 0.71861(8) 0.33313(5) 0.80917(6) 0.0292(2) Uani 1 1 d U . .
P2 P 0.59545(9) 0.19110(6) 0.75332(6) 0.0330(3) Uani 1 1 d U A .
P3 P 0.90780(9) 0.23123(5) 0.78850(7) 0.0360(3) Uani 1 1 d U B .
C1 C 0.6624(3) 0.42717(17) 0.8000(2) 0.0253(8) Uani 1 1 d U . .
H1A H 0.6499 0.4447 0.8496 0.038 Uiso 1 1 calc R . .
H1B H 0.5969 0.4261 0.7660 0.038 Uiso 1 1 calc R . .
H1C H 0.7110 0.4599 0.7796 0.038 Uiso 1 1 calc R . .
C2 C 0.6361(3) 0.28944(19) 0.8716(2) 0.0304(9) Uani 1 1 d U . .
C3 C 0.5821(3) 0.22644(19) 0.8472(2) 0.0300(9) Uani 1 1 d U . .
C4 C 0.5218(3) 0.1928(2) 0.8966(2) 0.0376(10) Uani 1 1 d U . .
H4A H 0.4841 0.1500 0.8808 0.045 Uiso 1 1 calc R . .
C5 C 0.5159(3) 0.2202(2) 0.9670(2) 0.0438(11) Uani 1 1 d U . .
H5A H 0.4757 0.1956 0.9996 0.053 Uiso 1 1 calc R . .
C6 C 0.5679(4) 0.2828(2) 0.9906(3) 0.0468(11) Uani 1 1 d U . .
H6A H 0.5627 0.3023 1.0390 0.056 Uiso 1 1 calc R . .
C7 C 0.6282(3) 0.3175(2) 0.9431(2) 0.0417(11) Uani 1 1 d U . .
H7A H 0.6645 0.3608 0.9594 0.050 Uiso 1 1 calc R . .
C8 C 0.8409(3) 0.34770(18) 0.8701(2) 0.0309(9) Uani 1 1 d U . .
C9 C 0.9241(3) 0.3009(2) 0.8625(2) 0.0342(9) Uani 1 1 d U . .
C10 C 1.0155(3) 0.3091(2) 0.9106(3) 0.0479(11) Uani 1 1 d U . .
H10A H 1.0715 0.2770 0.9063 0.057 Uiso 1 1 calc R . .
C11 C 1.0271(4) 0.3629(2) 0.9645(3) 0.0508(12) Uani 1 1 d U . .
H11A H 1.0907 0.3678 0.9969 0.061 Uiso 1 1 calc R . .
C12 C 0.9461(4) 0.4096(2) 0.9713(3) 0.0466(11) Uani 1 1 d U . .
H12A H 0.9538 0.4467 1.0085 0.056 Uiso 1 1 calc R . .
C13 C 0.8546(3) 0.4025(2) 0.9245(2) 0.0384(10) Uani 1 1 d U . .
H13A H 0.7995 0.4354 0.9290 0.046 Uiso 1 1 calc R . .
C15 C 0.4820(4) 0.2300(4) 0.6939(3) 0.094(2) Uani 1 1 d U . .
H15A H 0.4818 0.2011 0.6467 0.113 Uiso 0.541(11) 1 calc PR A 1
H15B H 0.4868 0.2804 0.7154 0.113 Uiso 0.459(11) 1 calc PR A 2
C16 C 0.3758(4) 0.2099(4) 0.7163(4) 0.096(2) Uani 1 1 d U A .
H16A H 0.3219 0.2391 0.6868 0.145 Uiso 1 1 calc R . .
H16B H 0.3757 0.2198 0.7700 0.145 Uiso 1 1 calc R . .
H16C H 0.3622 0.1581 0.7065 0.145 Uiso 1 1 calc R . .
C17 C 0.5533(5) 0.0583(3) 0.6811(3) 0.0751(18) Uani 1 1 d U A .
H17A H 0.5444 0.0056 0.6858 0.113 Uiso 1 1 calc R . .
H17B H 0.6166 0.0681 0.6588 0.113 Uiso 1 1 calc R . .
H17C H 0.4936 0.0786 0.6487 0.113 Uiso 1 1 calc R . .
C18 C 0.5618(4) 0.0934(2) 0.7587(2) 0.0476(12) Uani 1 1 d U . .
H18A H 0.4931 0.0894 0.7772 0.057 Uiso 1 1 calc R A .
C19 C 0.6409(4) 0.0546(2) 0.8132(3) 0.0579(13) Uani 1 1 d U A .
H19A H 0.6205 0.0036 0.8174 0.087 Uiso 1 1 calc R . .
H19B H 0.6453 0.0780 0.8627 0.087 Uiso 1 1 calc R . .
H19C H 0.7086 0.0570 0.7953 0.087 Uiso 1 1 calc R . .
C20 C 0.9832(5) 0.3389(3) 0.7013(3) 0.0827(18) Uani 1 1 d U B .
H20A H 1.0204 0.3500 0.6587 0.124 Uiso 1 1 calc R . .
H20B H 1.0090 0.3702 0.7440 0.124 Uiso 1 1 calc R . .
H20C H 0.9090 0.3478 0.6868 0.124 Uiso 1 1 calc R . .
C21 C 1.0003(5) 0.2597(3) 0.7235(4) 0.0851(19) Uani 1 1 d U . .
H21A H 0.9779 0.2320 0.6762 0.102 Uiso 0.739(13) 1 calc PR B 1
H21B H 1.0571 0.2709 0.7652 0.102 Uiso 0.261(13) 1 calc PR B 2
C23 C 0.9528(5) 0.0851(3) 0.7815(4) 0.087(2) Uani 1 1 d U B .
H23A H 0.9845 0.0413 0.8060 0.130 Uiso 1 1 calc R . .
H23B H 0.9869 0.0969 0.7376 0.130 Uiso 1 1 calc R . .
H23C H 0.8790 0.0762 0.7654 0.130 Uiso 1 1 calc R . .
C24 C 0.9655(4) 0.1495(2) 0.8377(3) 0.0567(13) Uani 1 1 d U . .
H24A H 1.0410 0.1584 0.8535 0.068 Uiso 1 1 calc R B .
C25 C 0.9148(5) 0.1340(3) 0.9067(3) 0.0762(17) Uani 1 1 d U B .
H25A H 0.9416 0.0881 0.9294 0.114 Uiso 1 1 calc R . .
H25B H 0.8397 0.1302 0.8925 0.114 Uiso 1 1 calc R . .
H25C H 0.9302 0.1737 0.9430 0.114 Uiso 1 1 calc R . .
C26 C 0.7420(3) 0.3164(2) 0.5731(2) 0.0340(9) Uani 1 1 d U . .
C27 C 0.7226(4) 0.3882(2) 0.5942(2) 0.0523(13) Uani 1 1 d U . .
H27A H 0.7076 0.3987 0.6434 0.063 Uiso 1 1 calc R . .
C28 C 0.7258(4) 0.4431(2) 0.5422(3) 0.0538(13) Uani 1 1 d U . .
H28A H 0.7125 0.4915 0.5568 0.065 Uiso 1 1 calc R . .
C29 C 0.7477(4) 0.4307(2) 0.4683(2) 0.0434(11) Uani 1 1 d U D .
C30 C 0.7613(3) 0.3594(2) 0.4467(2) 0.0357(10) Uani 1 1 d U . .
H30A H 0.7728 0.3490 0.3966 0.043 Uiso 1 1 calc R . .
C31 C 0.7580(3) 0.3023(2) 0.4980(2) 0.0307(9) Uani 1 1 d U . .
C32 C 0.7759(3) 0.22537(19) 0.4950(2) 0.0277(8) Uani 1 1 d U . .
C33 C 0.7950(3) 0.1779(2) 0.4378(2) 0.0301(9) Uani 1 1 d U . .
H33A H 0.7966 0.1960 0.3883 0.036 Uiso 1 1 calc R . .
C34 C 0.8118(3) 0.1044(2) 0.4526(2) 0.0302(9) Uani 1 1 d U C .
C35 C 0.8097(3) 0.0799(2) 0.5271(2) 0.0287(9) Uani 1 1 d U . .
H35A H 0.8216 0.0297 0.5378 0.034 Uiso 1 1 calc R . .
C36 C 0.7914(3) 0.12533(19) 0.5849(2) 0.0283(9) Uani 1 1 d U . .
H36A H 0.7918 0.1070 0.6345 0.034 Uiso 1 1 calc R . .
C37 C 0.7720(3) 0.19963(19) 0.5690(2) 0.0266(8) Uani 1 1 d U . .
C38 C 0.7605(4) 0.4961(2) 0.4170(2) 0.0484(12) Uani 1 1 d U . .
C42 C 0.8262(4) 0.0504(2) 0.3898(2) 0.0428(11) Uani 1 1 d U . .
C14A C 0.4912(7) 0.2962(5) 0.6690(6) 0.061(3) Uani 0.541(11) 1 d PU A 1
H14A H 0.4405 0.3040 0.6242 0.092 Uiso 0.541(11) 1 calc PR A 1
H14B H 0.5612 0.3032 0.6561 0.092 Uiso 0.541(11) 1 calc PR A 1
H14C H 0.4787 0.3312 0.7081 0.092 Uiso 0.541(11) 1 calc PR A 1
C14B C 0.4786(8) 0.2493(6) 0.6181(5) 0.047(3) Uani 0.459(11) 1 d PU A 2
H14D H 0.4208 0.2829 0.6039 0.070 Uiso 0.459(11) 1 calc PR A 2
H14E H 0.4688 0.2055 0.5868 0.070 Uiso 0.459(11) 1 calc PR A 2
H14F H 0.5437 0.2730 0.6104 0.070 Uiso 0.459(11) 1 calc PR A 2
C43A C 0.8544(6) 0.0897(3) 0.3185(4) 0.0453(15) Uani 0.745(6) 1 d PU C 1
H43A H 0.9130 0.1226 0.3328 0.068 Uiso 0.745(6) 1 calc PR C 1
H43B H 0.7946 0.1179 0.2952 0.068 Uiso 0.745(6) 1 calc PR C 1
H43C H 0.8733 0.0535 0.2826 0.068 Uiso 0.745(6) 1 calc PR C 1
C44A C 0.9256(6) 0.0031(3) 0.4162(4) 0.065(2) Uani 0.745(6) 1 d PU C 1
H44A H 0.9861 0.0350 0.4262 0.098 Uiso 0.745(6) 1 calc PR C 1
H44B H 0.9363 -0.0318 0.3766 0.098 Uiso 0.745(6) 1 calc PR C 1
H44C H 0.9160 -0.0234 0.4622 0.098 Uiso 0.745(6) 1 calc PR C 1
C45A C 0.7368(7) 0.0037(4) 0.3740(4) 0.068(2) Uani 0.745(6) 1 d PU C 1
H45A H 0.7234 -0.0204 0.4205 0.102 Uiso 0.745(6) 1 calc PR C 1
H45B H 0.7499 -0.0332 0.3370 0.102 Uiso 0.745(6) 1 calc PR C 1
H45C H 0.6765 0.0330 0.3540 0.102 Uiso 0.745(6) 1 calc PR C 1
C43B C 0.8227(16) -0.0347(9) 0.4151(10) 0.0453(15) Uani 0.255(6) 1 d PU C 2
H43D H 0.8802 -0.0445 0.4549 0.068 Uiso 0.255(6) 1 calc PR C 2
H43E H 0.8289 -0.0660 0.3717 0.068 Uiso 0.255(6) 1 calc PR C 2
H43F H 0.7570 -0.0446 0.4339 0.068 Uiso 0.255(6) 1 calc PR C 2
C44B C 0.7081(18) 0.0497(13) 0.3353(14) 0.075(6) Uani 0.255(6) 1 d PU C 2
H44D H 0.6976 0.0959 0.3081 0.113 Uiso 0.255(6) 1 calc PR C 2
H44E H 0.6536 0.0432 0.3674 0.113 Uiso 0.255(6) 1 calc PR C 2
H44F H 0.7054 0.0095 0.2991 0.113 Uiso 0.255(6) 1 calc PR C 2
C45B C 0.901(2) 0.0635(13) 0.3513(13) 0.068(2) Uani 0.255(6) 1 d PU C 2
H45D H 0.9677 0.0582 0.3838 0.102 Uiso 0.255(6) 1 calc PR C 2
H45E H 0.8950 0.1133 0.3315 0.102 Uiso 0.255(6) 1 calc PR C 2
H45F H 0.8983 0.0290 0.3093 0.102 Uiso 0.255(6) 1 calc PR C 2
C22A C 1.1082(6) 0.2456(5) 0.7399(5) 0.082(3) Uani 0.739(13) 1 d PU B 1
H22A H 1.1436 0.2646 0.6991 0.123 Uiso 0.739(13) 1 calc PR B 1
H22B H 1.1198 0.1930 0.7447 0.123 Uiso 0.739(13) 1 calc PR B 1
H22C H 1.1358 0.2696 0.7872 0.123 Uiso 0.739(13) 1 calc PR B 1
C22B C 1.0529(18) 0.2051(13) 0.6955(13) 0.076(8) Uani 0.261(13) 1 d PU B 2
H22D H 1.0969 0.2251 0.6603 0.113 Uiso 0.261(13) 1 calc PR B 2
H22E H 1.0039 0.1703 0.6692 0.113 Uiso 0.261(13) 1 calc PR B 2
H22F H 1.0963 0.1804 0.7368 0.113 Uiso 0.261(13) 1 calc PR B 2
C39A C 0.6671(8) 0.5452(4) 0.4108(5) 0.076(2) Uani 0.769(10) 1 d PU D 1
H39A H 0.6046 0.5166 0.3946 0.114 Uiso 0.769(10) 1 calc PR D 1
H39B H 0.6740 0.5836 0.3739 0.114 Uiso 0.769(10) 1 calc PR D 1
H39C H 0.6621 0.5673 0.4599 0.114 Uiso 0.769(10) 1 calc PR D 1
C40A C 0.8584(9) 0.5348(6) 0.4491(5) 0.098(3) Uani 0.769(10) 1 d PU D 1
H40A H 0.9158 0.4999 0.4563 0.147 Uiso 0.769(10) 1 calc PR D 1
H40B H 0.8492 0.5566 0.4976 0.147 Uiso 0.769(10) 1 calc PR D 1
H40C H 0.8740 0.5732 0.4143 0.147 Uiso 0.769(10) 1 calc PR D 1
C41A C 0.7739(7) 0.4710(3) 0.3366(4) 0.055(2) Uani 0.769(10) 1 d PU D 1
H41A H 0.7128 0.4433 0.3151 0.082 Uiso 0.769(10) 1 calc PR D 1
H41B H 0.8356 0.4402 0.3386 0.082 Uiso 0.769(10) 1 calc PR D 1
H41C H 0.7819 0.5137 0.3051 0.082 Uiso 0.769(10) 1 calc PR D 1
C39B C 0.846(3) 0.4834(13) 0.3679(16) 0.076(2) Uani 0.231(10) 1 d PU D 2
H39D H 0.8324 0.4381 0.3395 0.114 Uiso 0.231(10) 1 calc PR D 2
H39E H 0.9130 0.4799 0.4000 0.114 Uiso 0.231(10) 1 calc PR D 2
H39F H 0.8476 0.5242 0.3328 0.114 Uiso 0.231(10) 1 calc PR D 2
C40B C 0.664(3) 0.516(2) 0.3772(19) 0.098(3) Uani 0.231(10) 1 d PU D 2
H40D H 0.6461 0.4818 0.3354 0.147 Uiso 0.231(10) 1 calc PR D 2
H40E H 0.6688 0.5653 0.3574 0.147 Uiso 0.231(10) 1 calc PR D 2
H40F H 0.6114 0.5142 0.4110 0.147 Uiso 0.231(10) 1 calc PR D 2
C41B C 0.803(3) 0.5692(12) 0.4573(15) 0.062(6) Uani 0.231(10) 1 d PU D 2
H41D H 0.7542 0.5857 0.4911 0.093 Uiso 0.231(10) 1 calc PR D 2
H41E H 0.8087 0.6067 0.4193 0.093 Uiso 0.231(10) 1 calc PR D 2
H41F H 0.8706 0.5603 0.4863 0.093 Uiso 0.231(10) 1 calc PR D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.980(3) . ?
Cu1 P1 2.2660(10) . ?
Cu1 P3 2.2742(13) . ?
Cu1 P2 2.2834(12) . ?
N1 C37 1.374(4) . ?
N1 C26 1.390(5) . ?
P1 C8 1.826(4) . ?
P1 C2 1.839(4) . ?
P1 C1 1.874(3) . ?
P2 C3 1.835(4) . ?
P2 C15 1.845(5) . ?
P2 C18 1.853(4) . ?
P3 C9 1.835(4) . ?
P3 C24 1.849(5) . ?
P3 C21 1.861(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.394(5) . ?
C2 C7 1.399(5) . ?
C3 C4 1.404(5) . ?
C4 C5 1.371(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.373(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.389(6) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.396(5) . ?
C8 C9 1.405(5) . ?
C9 C10 1.381(6) . ?
C10 C11 1.377(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.378(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.370(6) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 C14A 1.306(10) . ?
C15 C14B 1.401(10) . ?
C15 C16 1.538(7) . ?
C15 H15A 1.0000 . ?
C15 H15B 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.524(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.502(7) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.517(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22B 1.35(2) . ?
C21 C22A 1.422(9) . ?
C21 H21A 1.0000 . ?
C21 H21B 1.0000 . ?
C23 C24 1.548(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.505(7) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.403(5) . ?
C26 C31 1.414(5) . ?
C27 C28 1.377(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.414(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.384(5) . ?
C29 C38 1.535(5) . ?
C30 C31 1.399(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.434(5) . ?
C32 C33 1.395(5) . ?
C32 C37 1.417(5) . ?
C33 C34 1.387(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.414(5) . ?
C34 C42 1.532(5) . ?
C35 C36 1.377(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.410(5) . ?
C36 H36A 0.9500 . ?
C38 C40B 1.40(3) . ?
C38 C40A 1.506(9) . ?
C38 C39A 1.507(9) . ?
C38 C39B 1.53(3) . ?
C38 C41A 1.545(8) . ?
C38 C41B 1.59(2) . ?
C42 C45B 1.30(2) . ?
C42 C45A 1.443(8) . ?
C42 C43A 1.555(7) . ?
C42 C44A 1.578(8) . ?
C42 C43B 1.628(17) . ?
C42 C44B 1.71(2) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 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
N1 Cu1 P1 127.59(9) . . ?
N1 Cu1 P3 109.42(10) . . ?
P1 Cu1 P3 88.11(4) . . ?
N1 Cu1 P2 113.52(10) . . ?
P1 Cu1 P2 87.78(4) . . ?
P3 Cu1 P2 128.31(4) . . ?
C37 N1 C26 104.4(3) . . ?
C37 N1 Cu1 126.4(2) . . ?
C26 N1 Cu1 129.1(2) . . ?
C8 P1 C2 103.55(18) . . ?
C8 P1 C1 102.52(17) . . ?
C2 P1 C1 101.64(16) . . ?
C8 P1 Cu1 107.53(12) . . ?
C2 P1 Cu1 103.63(12) . . ?
C1 P1 Cu1 134.41(12) . . ?
C3 P2 C15 103.0(3) . . ?
C3 P2 C18 104.04(18) . . ?
C15 P2 C18 103.2(3) . . ?
C3 P2 Cu1 103.44(13) . . ?
C15 P2 Cu1 110.66(18) . . ?
C18 P2 Cu1 129.56(16) . . ?
C9 P3 C24 102.7(2) . . ?
C9 P3 C21 103.6(2) . . ?
C24 P3 C21 105.7(3) . . ?
C9 P3 Cu1 106.95(13) . . ?
C24 P3 Cu1 127.58(16) . . ?
C21 P3 Cu1 107.8(2) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 119.9(4) . . ?
C3 C2 P1 118.9(3) . . ?
C7 C2 P1 121.3(3) . . ?
C2 C3 C4 118.0(4) . . ?
C2 C3 P2 118.4(3) . . ?
C4 C3 P2 123.6(3) . . ?
C5 C4 C3 121.7(4) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C6 C7 C2 120.7(4) . . ?
C6 C7 H7A 119.7 . . ?
C2 C7 H7A 119.7 . . ?
C13 C8 C9 118.8(4) . . ?
C13 C8 P1 122.9(3) . . ?
C9 C8 P1 118.4(3) . . ?
C10 C9 C8 119.0(4) . . ?
C10 C9 P3 122.2(3) . . ?
C8 C9 P3 118.8(3) . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C8 121.1(4) . . ?
C12 C13 H13A 119.5 . . ?
C8 C13 H13A 119.5 . . ?
C14A C15 C14B 54.9(6) . . ?
C14A C15 C16 116.1(7) . . ?
C14B C15 C16 113.7(6) . . ?
C14A C15 P2 117.0(6) . . ?
C14B C15 P2 125.2(6) . . ?
C16 C15 P2 115.8(4) . . ?
C14A C15 H15A 101.2 . . ?
C14B C15 H15A 46.8 . . ?
C16 C15 H15A 101.2 . . ?
P2 C15 H15A 101.2 . . ?
C14A C15 H15B 42.9 . . ?
C14B C15 H15B 97.6 . . ?
C16 C15 H15B 97.6 . . ?
P2 C15 H15B 97.6 . . ?
H15A C15 H15B 144.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C17 110.7(4) . . ?
C19 C18 P2 110.3(3) . . ?
C17 C18 P2 110.5(3) . . ?
C19 C18 H18A 108.4 . . ?
C17 C18 H18A 108.4 . . ?
P2 C18 H18A 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22B C21 C22A 53.3(10) . . ?
C22B C21 C20 132.7(11) . . ?
C22A C21 C20 109.5(6) . . ?
C22B C21 P3 115.4(11) . . ?
C22A C21 P3 121.8(6) . . ?
C20 C21 P3 110.5(4) . . ?
C22B C21 H21A 53.8 . . ?
C22A C21 H21A 104.5 . . ?
C20 C21 H21A 104.5 . . ?
P3 C21 H21A 104.5 . . ?
C22B C21 H21B 93.9 . . ?
C22A C21 H21B 43.1 . . ?
C20 C21 H21B 93.9 . . ?
P3 C21 H21B 93.9 . . ?
H21A C21 H21B 147.3 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C23 111.8(5) . . ?
C25 C24 P3 110.5(3) . . ?
C23 C24 P3 108.0(4) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
P3 C24 H24A 108.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 128.6(4) . . ?
N1 C26 C31 112.4(3) . . ?
C27 C26 C31 119.0(4) . . ?
C28 C27 C26 118.8(4) . . ?
C28 C27 H27A 120.6 . . ?
C26 C27 H27A 120.6 . . ?
C27 C28 C29 123.1(4) . . ?
C27 C28 H28A 118.4 . . ?
C29 C28 H28A 118.4 . . ?
C30 C29 C28 117.7(4) . . ?
C30 C29 C38 123.0(4) . . ?
C28 C29 C38 119.3(4) . . ?
C29 C30 C31 120.6(4) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
C30 C31 C26 120.7(3) . . ?
C30 C31 C32 133.9(4) . . ?
C26 C31 C32 105.2(3) . . ?
C33 C32 C37 120.9(3) . . ?
C33 C32 C31 133.6(3) . . ?
C37 C32 C31 105.5(3) . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C33 C34 C35 117.9(3) . . ?
C33 C34 C42 121.4(3) . . ?
C35 C34 C42 120.6(3) . . ?
C36 C35 C34 123.2(3) . . ?
C36 C35 H35A 118.4 . . ?
C34 C35 H35A 118.4 . . ?
C35 C36 C37 118.6(3) . . ?
C35 C36 H36A 120.7 . . ?
C37 C36 H36A 120.7 . . ?
N1 C37 C36 128.5(3) . . ?
N1 C37 C32 112.6(3) . . ?
C36 C37 C32 119.0(3) . . ?
C40B C38 C40A 136.4(13) . . ?
C40B C38 C39A 31.9(16) . . ?
C40A C38 C39A 112.3(6) . . ?
C40B C38 C39B 114.7(18) . . ?
C40A C38 C39B 69.3(14) . . ?
C39A C38 C39B 133.9(11) . . ?
C40B C38 C29 110.2(11) . . ?
C40A C38 C29 107.2(5) . . ?
C39A C38 C29 111.1(4) . . ?
C39B C38 C29 111.9(9) . . ?
C40B C38 C41A 79.0(17) . . ?
C40A C38 C41A 107.5(6) . . ?
C39A C38 C41A 107.6(5) . . ?
C39B C38 C41A 40.1(13) . . ?
C29 C38 C41A 111.2(4) . . ?
C40B C38 C41B 104.0(17) . . ?
C40A C38 C41B 37.2(10) . . ?
C39A C38 C41B 75.7(12) . . ?
C39B C38 C41B 99.0(16) . . ?
C29 C38 C41B 116.6(10) . . ?
C41A C38 C41B 127.0(11) . . ?
C45B C42 C45A 130.9(10) . . ?
C45B C42 C34 116.7(9) . . ?
C45A C42 C34 110.6(4) . . ?
C45B C42 C43A 36.4(13) . . ?
C45A C42 C43A 112.9(5) . . ?
C34 C42 C43A 111.7(4) . . ?
C45B C42 C44A 67.3(14) . . ?
C45A C42 C44A 109.9(5) . . ?
C34 C42 C44A 108.2(4) . . ?
C43A C42 C44A 103.2(4) . . ?
C45B C42 C43B 112.3(14) . . ?
C45A C42 C43B 55.5(8) . . ?
C34 C42 C43B 113.9(6) . . ?
C43A C42 C43B 133.9(7) . . ?
C44A C42 C43B 56.0(8) . . ?
C45B C42 C44B 112.6(15) . . ?
C45A C42 C44B 40.7(8) . . ?
C34 C42 C44B 103.6(8) . . ?
C43A C42 C44B 80.1(10) . . ?
C44A C42 C44B 143.8(8) . . ?
C43B C42 C44B 95.5(11) . . ?
C15 C14A H14A 109.5 . . ?
C15 C14A H14B 109.5 . . ?
C15 C14A H14C 109.5 . . ?
C15 C14B H14D 109.5 . . ?
C15 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C15 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C42 C43A H43A 109.5 . . ?
C42 C43A H43B 109.5 . . ?
C42 C43A H43C 109.5 . . ?
C42 C44A H44A 109.5 . . ?
C42 C44A H44B 109.5 . . ?
C42 C44A H44C 109.5 . . ?
C42 C45A H45A 109.5 . . ?
C42 C45A H45B 109.5 . . ?
C42 C45A H45C 109.5 . . ?
C42 C43B H43D 109.5 . . ?
C42 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C42 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C42 C44B H44D 109.5 . . ?
C42 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C42 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C42 C45B H45D 109.5 . . ?
C42 C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C42 C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C21 C22A H22A 109.5 . . ?
C21 C22A H22B 109.5 . . ?
C21 C22A H22C 109.5 . . ?
C21 C22B H22D 109.5 . . ?
C21 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C38 C39A H39A 109.5 . . ?
C38 C39A H39B 109.5 . . ?
C38 C39A H39C 109.5 . . ?
C38 C40A H40A 109.5 . . ?
C38 C40A H40B 109.5 . . ?
C38 C40A H40C 109.5 . . ?
C38 C41A H41A 109.5 . . ?
C38 C41A H41B 109.5 . . ?
C38 C41A H41C 109.5 . . ?
C38 C39B H39D 109.5 . . ?
C38 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C38 C40B H40D 109.5 . . ?
C38 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C38 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C38 C41B H41D 109.5 . . ?
C38 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C38 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 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
P1 Cu1 N1 C37 176.6(3) . . . . ?
P3 Cu1 N1 C37 73.5(3) . . . . ?
P2 Cu1 N1 C37 -77.0(3) . . . . ?
P1 Cu1 N1 C26 0.8(4) . . . . ?
P3 Cu1 N1 C26 -102.3(3) . . . . ?
P2 Cu1 N1 C26 107.2(3) . . . . ?
N1 Cu1 P1 C8 -108.87(17) . . . . ?
P3 Cu1 P1 C8 4.35(13) . . . . ?
P2 Cu1 P1 C8 132.82(13) . . . . ?
N1 Cu1 P1 C2 141.89(17) . . . . ?
P3 Cu1 P1 C2 -104.89(13) . . . . ?
P2 Cu1 P1 C2 23.58(13) . . . . ?
N1 Cu1 P1 C1 20.0(2) . . . . ?
P3 Cu1 P1 C1 133.23(18) . . . . ?
P2 Cu1 P1 C1 -98.30(18) . . . . ?
N1 Cu1 P2 C3 -154.33(15) . . . . ?
P1 Cu1 P2 C3 -23.87(12) . . . . ?
P3 Cu1 P2 C3 61.96(13) . . . . ?
N1 Cu1 P2 C15 -44.6(3) . . . . ?
P1 Cu1 P2 C15 85.8(3) . . . . ?
P3 Cu1 P2 C15 171.7(3) . . . . ?
N1 Cu1 P2 C18 84.3(2) . . . . ?
P1 Cu1 P2 C18 -145.3(2) . . . . ?
P3 Cu1 P2 C18 -59.4(2) . . . . ?
N1 Cu1 P3 C9 126.56(15) . . . . ?
P1 Cu1 P3 C9 -2.89(13) . . . . ?
P2 Cu1 P3 C9 -88.57(13) . . . . ?
N1 Cu1 P3 C24 -111.8(2) . . . . ?
P1 Cu1 P3 C24 118.8(2) . . . . ?
P2 Cu1 P3 C24 33.1(2) . . . . ?
N1 Cu1 P3 C21 15.6(2) . . . . ?
P1 Cu1 P3 C21 -113.82(19) . . . . ?
P2 Cu1 P3 C21 160.50(18) . . . . ?
C8 P1 C2 C3 -131.1(3) . . . . ?
C1 P1 C2 C3 122.8(3) . . . . ?
Cu1 P1 C2 C3 -18.9(3) . . . . ?
C8 P1 C2 C7 47.9(4) . . . . ?
C1 P1 C2 C7 -58.2(4) . . . . ?
Cu1 P1 C2 C7 160.0(3) . . . . ?
C7 C2 C3 C4 -0.7(5) . . . . ?
P1 C2 C3 C4 178.3(3) . . . . ?
C7 C2 C3 P2 -179.6(3) . . . . ?
P1 C2 C3 P2 -0.6(4) . . . . ?
C15 P2 C3 C2 -95.6(3) . . . . ?
C18 P2 C3 C2 156.9(3) . . . . ?
Cu1 P2 C3 C2 19.7(3) . . . . ?
C15 P2 C3 C4 85.5(4) . . . . ?
C18 P2 C3 C4 -21.9(4) . . . . ?
Cu1 P2 C3 C4 -159.2(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
P2 C3 C4 C5 178.4(3) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C4 C5 C6 C7 -1.3(7) . . . . ?
C5 C6 C7 C2 0.2(7) . . . . ?
C3 C2 C7 C6 0.8(6) . . . . ?
P1 C2 C7 C6 -178.2(3) . . . . ?
C2 P1 C8 C13 -75.2(3) . . . . ?
C1 P1 C8 C13 30.2(4) . . . . ?
Cu1 P1 C8 C13 175.5(3) . . . . ?
C2 P1 C8 C9 103.7(3) . . . . ?
C1 P1 C8 C9 -150.9(3) . . . . ?
Cu1 P1 C8 C9 -5.6(3) . . . . ?
C13 C8 C9 C10 1.9(6) . . . . ?
P1 C8 C9 C10 -177.0(3) . . . . ?
C13 C8 C9 P3 -177.5(3) . . . . ?
P1 C8 C9 P3 3.5(4) . . . . ?
C24 P3 C9 C10 44.6(4) . . . . ?
C21 P3 C9 C10 -65.3(4) . . . . ?
Cu1 P3 C9 C10 -179.1(3) . . . . ?
C24 P3 C9 C8 -135.9(3) . . . . ?
C21 P3 C9 C8 114.1(4) . . . . ?
Cu1 P3 C9 C8 0.3(3) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
P3 C9 C10 C11 178.3(3) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C11 C12 C13 C8 1.0(6) . . . . ?
C9 C8 C13 C12 -1.9(6) . . . . ?
P1 C8 C13 C12 177.0(3) . . . . ?
C3 P2 C15 C14A 83.8(8) . . . . ?
C18 P2 C15 C14A -168.1(7) . . . . ?
Cu1 P2 C15 C14A -26.2(8) . . . . ?
C3 P2 C15 C14B 148.4(8) . . . . ?
C18 P2 C15 C14B -103.6(8) . . . . ?
Cu1 P2 C15 C14B 38.4(9) . . . . ?
C3 P2 C15 C16 -58.9(6) . . . . ?
C18 P2 C15 C16 49.2(6) . . . . ?
Cu1 P2 C15 C16 -168.9(5) . . . . ?
C3 P2 C18 C19 -65.8(3) . . . . ?
C15 P2 C18 C19 -173.1(4) . . . . ?
Cu1 P2 C18 C19 55.4(4) . . . . ?
C3 P2 C18 C17 171.5(4) . . . . ?
C15 P2 C18 C17 64.2(4) . . . . ?
Cu1 P2 C18 C17 -67.4(4) . . . . ?
C9 P3 C21 C22B 139.8(13) . . . . ?
C24 P3 C21 C22B 32.1(13) . . . . ?
Cu1 P3 C21 C22B -107.0(13) . . . . ?
C9 P3 C21 C22A 78.8(6) . . . . ?
C24 P3 C21 C22A -28.9(7) . . . . ?
Cu1 P3 C21 C22A -168.1(6) . . . . ?
C9 P3 C21 C20 -51.9(5) . . . . ?
C24 P3 C21 C20 -159.6(5) . . . . ?
Cu1 P3 C21 C20 61.3(5) . . . . ?
C9 P3 C24 C25 55.3(4) . . . . ?
C21 P3 C24 C25 163.7(4) . . . . ?
Cu1 P3 C24 C25 -68.1(4) . . . . ?
C9 P3 C24 C23 177.8(4) . . . . ?
C21 P3 C24 C23 -73.8(4) . . . . ?
Cu1 P3 C24 C23 54.4(5) . . . . ?
C37 N1 C26 C27 -178.8(4) . . . . ?
Cu1 N1 C26 C27 -2.3(7) . . . . ?
C37 N1 C26 C31 -0.7(5) . . . . ?
Cu1 N1 C26 C31 175.9(3) . . . . ?
N1 C26 C27 C28 174.4(5) . . . . ?
C31 C26 C27 C28 -3.7(7) . . . . ?
C26 C27 C28 C29 -0.1(8) . . . . ?
C27 C28 C29 C30 3.5(8) . . . . ?
C27 C28 C29 C38 -173.7(5) . . . . ?
C28 C29 C30 C31 -3.0(7) . . . . ?
C38 C29 C30 C31 174.1(4) . . . . ?
C29 C30 C31 C26 -0.7(6) . . . . ?
C29 C30 C31 C32 -174.8(4) . . . . ?
N1 C26 C31 C30 -174.3(4) . . . . ?
C27 C26 C31 C30 4.1(6) . . . . ?
N1 C26 C31 C32 1.4(5) . . . . ?
C27 C26 C31 C32 179.8(4) . . . . ?
C30 C31 C32 C33 -6.1(8) . . . . ?
C26 C31 C32 C33 179.0(4) . . . . ?
C30 C31 C32 C37 173.3(4) . . . . ?
C26 C31 C32 C37 -1.5(4) . . . . ?
C37 C32 C33 C34 -0.7(6) . . . . ?
C31 C32 C33 C34 178.7(4) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C32 C33 C34 C42 176.1(4) . . . . ?
C33 C34 C35 C36 0.4(6) . . . . ?
C42 C34 C35 C36 -176.4(4) . . . . ?
C34 C35 C36 C37 1.1(6) . . . . ?
C26 N1 C37 C36 178.0(4) . . . . ?
Cu1 N1 C37 C36 1.4(6) . . . . ?
C26 N1 C37 C32 -0.4(4) . . . . ?
Cu1 N1 C37 C32 -177.0(3) . . . . ?
C35 C36 C37 N1 179.4(4) . . . . ?
C35 C36 C37 C32 -2.3(5) . . . . ?
C33 C32 C37 N1 -179.2(3) . . . . ?
C31 C32 C37 N1 1.2(4) . . . . ?
C33 C32 C37 C36 2.2(6) . . . . ?
C31 C32 C37 C36 -177.3(3) . . . . ?
C30 C29 C38 C40B 94(2) . . . . ?
C28 C29 C38 C40B -89(2) . . . . ?
C30 C29 C38 C40A -109.0(7) . . . . ?
C28 C29 C38 C40A 68.1(8) . . . . ?
C30 C29 C38 C39A 128.0(6) . . . . ?
C28 C29 C38 C39A -54.9(7) . . . . ?
C30 C29 C38 C39B -34.9(17) . . . . ?
C28 C29 C38 C39B 142.1(17) . . . . ?
C30 C29 C38 C41A 8.3(7) . . . . ?
C28 C29 C38 C41A -174.7(5) . . . . ?
C30 C29 C38 C41B -147.9(15) . . . . ?
C28 C29 C38 C41B 29.1(15) . . . . ?
C33 C34 C42 C45B 57.8(17) . . . . ?
C35 C34 C42 C45B -125.6(16) . . . . ?
C33 C34 C42 C45A -108.6(6) . . . . ?
C35 C34 C42 C45A 68.1(6) . . . . ?
C33 C34 C42 C43A 18.1(6) . . . . ?
C35 C34 C42 C43A -165.3(4) . . . . ?
C33 C34 C42 C44A 131.0(5) . . . . ?
C35 C34 C42 C44A -52.4(5) . . . . ?
C33 C34 C42 C43B -168.9(9) . . . . ?
C35 C34 C42 C43B 7.8(10) . . . . ?
C33 C34 C42 C44B -66.5(11) . . . . ?
C35 C34 C42 C44B 110.2(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.16
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.079
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Pentane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
