# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_WYW1704
_database_code_depnum_ccdc_archive 'CCDC 1538984'
_audit_update_record             
;
2017-03-19 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H44 Cl Cu P2'
_chemical_formula_sum            'C48 H44 Cl Cu P2'
_chemical_formula_weight         781.76

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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.5248(7)
_cell_length_b                   12.1589(8)
_cell_length_c                   15.9011(9)
_cell_angle_alpha                77.7572(19)
_cell_angle_beta                 84.7969(19)
_cell_angle_gamma                67.3661(19)
_cell_volume                     2009.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9392
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      23.63

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9056
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_process_details   'SAINT ver 8.34A; BRUKER SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Photon-100 CMOS area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            107240
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         26.37
_reflns_number_total             8164
_reflns_number_gt                6118
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0381P)²+4.7521P] 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         8164
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1497
_refine_ls_wR_factor_gt          0.1388
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_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 0.34896(5) 0.77973(5) 0.31931(3) 0.03474(15) Uani 1 1 d . . .
Cl1 Cl 0.31808(12) 0.90775(13) 0.40782(9) 0.0636(4) Uani 1 1 d . . .
P1 P 0.21298(10) 0.68609(9) 0.32504(6) 0.0307(2) Uani 1 1 d . . .
P2 P 0.52917(10) 0.72833(10) 0.24159(7) 0.0371(3) Uani 1 1 d . . .
C1 C 0.2921(4) 0.5233(4) 0.3667(2) 0.0344(9) Uani 1 1 d . . .
C2 C 0.3214(4) 0.4319(4) 0.3200(3) 0.0492(12) Uani 1 1 d . . .
H2A H 0.2940 0.4502 0.2637 0.059 Uiso 1 1 calc R . .
C3 C 0.3915(5) 0.3132(4) 0.3573(4) 0.0600(14) Uani 1 1 d . . .
H3A H 0.4093 0.2521 0.3259 0.072 Uiso 1 1 calc R . .
C4 C 0.4348(5) 0.2841(4) 0.4385(3) 0.0551(13) Uani 1 1 d . . .
H4A H 0.4810 0.2038 0.4629 0.066 Uiso 1 1 calc R . .
C5 C 0.4100(5) 0.3741(5) 0.4846(3) 0.0580(14) Uani 1 1 d . . .
H5A H 0.4413 0.3551 0.5399 0.070 Uiso 1 1 calc R . .
C6 C 0.3387(4) 0.4926(4) 0.4490(3) 0.0467(11) Uani 1 1 d . . .
H6A H 0.3218 0.5530 0.4810 0.056 Uiso 1 1 calc R . .
C7 C 0.0749(4) 0.7311(4) 0.3954(3) 0.0354(9) Uani 1 1 d . . .
C8 C 0.0049(4) 0.6596(4) 0.4247(3) 0.0461(11) Uani 1 1 d . . .
H8A H 0.0307 0.5830 0.4110 0.055 Uiso 1 1 calc R . .
C9 C -0.1016(4) 0.7000(5) 0.4736(3) 0.0557(13) Uani 1 1 d . . .
H9A H -0.1473 0.6508 0.4930 0.067 Uiso 1 1 calc R . .
C10 C -0.1409(4) 0.8139(5) 0.4942(3) 0.0580(14) Uani 1 1 d . . .
H10A H -0.2137 0.8420 0.5269 0.070 Uiso 1 1 calc R . .
C11 C -0.0727(5) 0.8847(5) 0.4664(3) 0.0560(13) Uani 1 1 d . . .
H11A H -0.0989 0.9610 0.4807 0.067 Uiso 1 1 calc R . .
C12 C 0.0353(4) 0.8445(4) 0.4170(3) 0.0433(10) Uani 1 1 d . . .
H12A H 0.0811 0.8938 0.3984 0.052 Uiso 1 1 calc R . .
C13 C 0.6486(4) 0.5813(4) 0.2869(3) 0.0414(10) Uani 1 1 d . . .
C14 C 0.6160(5) 0.4805(4) 0.3028(4) 0.0580(13) Uani 1 1 d . . .
H14A H 0.5375 0.4875 0.2868 0.070 Uiso 1 1 calc R . .
C15 C 0.7005(5) 0.3689(5) 0.3426(4) 0.0676(15) Uani 1 1 d . . .
H15A H 0.6791 0.3010 0.3518 0.081 Uiso 1 1 calc R . .
C16 C 0.8151(5) 0.3577(5) 0.3685(3) 0.0598(14) Uani 1 1 d . . .
H16A H 0.8702 0.2830 0.3967 0.072 Uiso 1 1 calc R . .
C17 C 0.8480(5) 0.4559(6) 0.3529(3) 0.0645(15) Uani 1 1 d . . .
H17A H 0.9269 0.4478 0.3692 0.077 Uiso 1 1 calc R . .
C18 C 0.7651(4) 0.5686(5) 0.3129(3) 0.0508(12) Uani 1 1 d . . .
H18A H 0.7880 0.6357 0.3035 0.061 Uiso 1 1 calc R . .
C19 C 0.6140(4) 0.8305(4) 0.2290(3) 0.0503(12) Uani 1 1 d . . .
C20 C 0.6062(6) 0.8903(5) 0.2956(4) 0.0710(16) Uani 1 1 d . . .
H20A H 0.5546 0.8817 0.3429 0.085 Uiso 1 1 calc R . .
C21 C 0.6749(7) 0.9626(6) 0.2921(6) 0.098(2) Uani 1 1 d . . .
H21A H 0.6705 1.0019 0.3372 0.118 Uiso 1 1 calc R . .
C22 C 0.7496(6) 0.9759(7) 0.2216(7) 0.105(3) Uani 1 1 d . . .
H22A H 0.7969 1.0235 0.2195 0.127 Uiso 1 1 calc R . .
C23 C 0.7555(6) 0.9202(6) 0.1541(6) 0.099(3) Uani 1 1 d . . .
H23A H 0.8054 0.9314 0.1062 0.119 Uiso 1 1 calc R . .
C24 C 0.6874(5) 0.8470(5) 0.1570(5) 0.0756(18) Uani 1 1 d . . .
H24A H 0.6909 0.8094 0.1111 0.091 Uiso 1 1 calc R . .
C25 C 0.1433(3) 0.7010(3) 0.2223(2) 0.0304(8) Uani 1 1 d . . .
C26 C 0.0840(4) 0.6248(4) 0.2105(3) 0.0344(9) Uani 1 1 d . . .
H26A H 0.0794 0.5650 0.2566 0.041 Uiso 1 1 calc R . .
C27 C 0.0319(4) 0.6347(4) 0.1330(3) 0.0353(9) Uani 1 1 d . . .
C28 C 0.0369(4) 0.7247(4) 0.0647(3) 0.0394(10) Uani 1 1 d . . .
C29 C 0.0922(4) 0.8029(4) 0.0764(3) 0.0400(10) Uani 1 1 d . . .
H29A H 0.0931 0.8647 0.0308 0.048 Uiso 1 1 calc R . .
C30 C 0.1467(3) 0.7927(3) 0.1537(2) 0.0306(8) Uani 1 1 d . . .
C31 C -0.0264(5) 0.5457(5) 0.1243(3) 0.0556(13) Uani 1 1 d . . .
H31A H -0.0210 0.4904 0.1781 0.083 Uiso 1 1 calc R . .
H31B H 0.0177 0.5009 0.0806 0.083 Uiso 1 1 calc R . .
H31C H -0.1131 0.5891 0.1086 0.083 Uiso 1 1 calc R . .
C32 C -0.0194(6) 0.7417(5) -0.0215(3) 0.0750(18) Uani 1 1 d . . .
H32A H -0.0067 0.8083 -0.0603 0.112 Uiso 1 1 calc R . .
H32B H -0.1079 0.7586 -0.0145 0.112 Uiso 1 1 calc R . .
H32C H 0.0205 0.6689 -0.0445 0.112 Uiso 1 1 calc R . .
C33 C 0.1928(4) 0.8891(3) 0.1616(2) 0.0310(8) Uani 1 1 d . . .
C34 C 0.1157(4) 0.9814(4) 0.2039(3) 0.0384(10) Uani 1 1 d . . .
H34A H 0.0397 0.9783 0.2272 0.046 Uiso 1 1 calc R . .
C35 C 0.1471(4) 1.0770(4) 0.2129(3) 0.0430(11) Uani 1 1 d . . .
C36 C 0.2576(5) 1.0842(4) 0.1750(3) 0.0486(12) Uani 1 1 d . . .
C37 C 0.3348(4) 0.9936(4) 0.1325(3) 0.0453(11) Uani 1 1 d . . .
H37A H 0.4088 0.9992 0.1072 0.054 Uiso 1 1 calc R . .
C38 C 0.3064(4) 0.8947(4) 0.1258(3) 0.0347(9) Uani 1 1 d . . .
C39 C 0.0600(6) 1.1695(5) 0.2633(4) 0.0720(17) Uani 1 1 d . . .
H39A H -0.0106 1.1478 0.2843 0.108 Uiso 1 1 calc R . .
H39B H 0.0309 1.2482 0.2266 0.108 Uiso 1 1 calc R . .
H39C H 0.1043 1.1712 0.3110 0.108 Uiso 1 1 calc R . .
C40 C 0.2988(7) 1.1852(5) 0.1826(5) 0.092(2) Uani 1 1 d . . .
H40A H 0.2358 1.2408 0.2133 0.137 Uiso 1 1 calc R . .
H40B H 0.3103 1.2273 0.1261 0.137 Uiso 1 1 calc R . .
H40C H 0.3767 1.1517 0.2132 0.137 Uiso 1 1 calc R . .
C41 C 0.4004(4) 0.7951(4) 0.0867(3) 0.0356(9) Uani 1 1 d . . .
C42 C 0.3861(4) 0.7820(4) 0.0043(3) 0.0434(10) Uani 1 1 d . . .
H42A H 0.3141 0.8353 -0.0259 0.052 Uiso 1 1 calc R . .
C43 C 0.4739(5) 0.6931(4) -0.0352(3) 0.0450(11) Uani 1 1 d . . .
C44 C 0.5822(4) 0.6146(4) 0.0083(3) 0.0457(11) Uani 1 1 d . . .
C45 C 0.5985(4) 0.6270(4) 0.0907(3) 0.0442(11) Uani 1 1 d . . .
H45A H 0.6718 0.5744 0.1197 0.053 Uiso 1 1 calc R . .
C46 C 0.5102(4) 0.7143(4) 0.1320(3) 0.0363(9) Uani 1 1 d . . .
C47 C 0.4466(6) 0.6835(5) -0.1241(3) 0.0673(15) Uani 1 1 d . . .
H47A H 0.3674 0.7459 -0.1433 0.101 Uiso 1 1 calc R . .
H47B H 0.4431 0.6053 -0.1221 0.101 Uiso 1 1 calc R . .
H47C H 0.5119 0.6930 -0.1633 0.101 Uiso 1 1 calc R . .
C48 C 0.6839(5) 0.5173(5) -0.0317(4) 0.0644(15) Uani 1 1 d . . .
H48A H 0.7510 0.4724 0.0085 0.097 Uiso 1 1 calc R . .
H48B H 0.7157 0.5546 -0.0830 0.097 Uiso 1 1 calc R . .
H48C H 0.6494 0.4632 -0.0460 0.097 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 Cl1 2.2231(12) . ?
Cu1 P1 2.2502(11) . ?
Cu1 P2 2.2570(12) . ?
P1 C25 1.829(4) . ?
P1 C7 1.830(4) . ?
P1 C1 1.831(4) . ?
P2 C19 1.825(5) . ?
P2 C46 1.827(4) . ?
P2 C13 1.830(4) . ?
C1 C6 1.380(6) . ?
C1 C2 1.385(6) . ?
C2 C3 1.383(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.353(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.369(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.379(7) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.384(6) . ?
C7 C8 1.387(6) . ?
C8 C9 1.370(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.384(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.360(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.386(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.383(6) . ?
C13 C14 1.383(7) . ?
C14 C15 1.385(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.366(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.356(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.389(7) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.384(8) . ?
C19 C24 1.388(7) . ?
C20 C21 1.382(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.371(11) . ?
C21 H21A 0.9300 . ?
C22 C23 1.369(11) . ?
C22 H22A 0.9300 . ?
C23 C24 1.387(8) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C30 1.394(5) . ?
C25 C26 1.395(5) . ?
C26 C27 1.381(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.383(6) . ?
C27 C31 1.511(6) . ?
C28 C29 1.381(6) . ?
C28 C32 1.511(6) . ?
C29 C30 1.392(5) . ?
C29 H29A 0.9300 . ?
C30 C33 1.493(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.395(5) . ?
C33 C38 1.399(6) . ?
C34 C35 1.381(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.385(7) . ?
C35 C39 1.510(6) . ?
C36 C37 1.384(6) . ?
C36 C40 1.507(7) . ?
C37 C38 1.388(6) . ?
C37 H37A 0.9300 . ?
C38 C41 1.488(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.385(6) . ?
C41 C46 1.412(6) . ?
C42 C43 1.385(6) . ?
C42 H42A 0.9300 . ?
C43 C44 1.381(7) . ?
C43 C47 1.514(6) . ?
C44 C45 1.387(6) . ?
C44 C48 1.515(6) . ?
C45 C46 1.392(6) . ?
C45 H45A 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 P1 118.43(5) . . ?
Cl1 Cu1 P2 118.71(5) . . ?
P1 Cu1 P2 122.25(4) . . ?
C25 P1 C7 102.48(17) . . ?
C25 P1 C1 106.86(18) . . ?
C7 P1 C1 103.54(19) . . ?
C25 P1 Cu1 115.44(13) . . ?
C7 P1 Cu1 117.60(14) . . ?
C1 P1 Cu1 109.75(13) . . ?
C19 P2 C46 104.7(2) . . ?
C19 P2 C13 102.6(2) . . ?
C46 P2 C13 103.68(19) . . ?
C19 P2 Cu1 116.10(17) . . ?
C46 P2 Cu1 114.25(13) . . ?
C13 P2 Cu1 113.98(15) . . ?
C6 C1 C2 118.1(4) . . ?
C6 C1 P1 115.7(3) . . ?
C2 C1 P1 125.8(3) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 H6A 119.4 . . ?
C1 C6 H6A 119.4 . . ?
C12 C7 C8 118.5(4) . . ?
C12 C7 P1 118.2(3) . . ?
C8 C7 P1 123.2(3) . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C7 C12 C11 120.0(4) . . ?
C7 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C18 C13 C14 118.8(4) . . ?
C18 C13 P2 122.9(4) . . ?
C14 C13 P2 118.1(3) . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C13 C18 C17 120.2(5) . . ?
C13 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C20 C19 C24 119.7(5) . . ?
C20 C19 P2 117.8(4) . . ?
C24 C19 P2 122.5(4) . . ?
C21 C20 C19 120.4(7) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C22 C21 C20 119.4(7) . . ?
C22 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 . . ?
C23 C22 C21 121.0(6) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 120.1(7) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C19 119.4(7) . . ?
C23 C24 H24A 120.3 . . ?
C19 C24 H24A 120.3 . . ?
C30 C25 C26 118.4(3) . . ?
C30 C25 P1 119.5(3) . . ?
C26 C25 P1 122.1(3) . . ?
C27 C26 C25 122.5(4) . . ?
C27 C26 H26A 118.7 . . ?
C25 C26 H26A 118.7 . . ?
C26 C27 C28 118.9(4) . . ?
C26 C27 C31 119.4(4) . . ?
C28 C27 C31 121.7(4) . . ?
C29 C28 C27 119.1(4) . . ?
C29 C28 C32 119.2(4) . . ?
C27 C28 C32 121.8(4) . . ?
C28 C29 C30 122.5(4) . . ?
C28 C29 H29A 118.7 . . ?
C30 C29 H29A 118.7 . . ?
C29 C30 C25 118.5(4) . . ?
C29 C30 C33 117.8(4) . . ?
C25 C30 C33 123.3(3) . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 118.4(4) . . ?
C34 C33 C30 117.9(4) . . ?
C38 C33 C30 123.6(3) . . ?
C35 C34 C33 123.0(4) . . ?
C35 C34 H34A 118.5 . . ?
C33 C34 H34A 118.5 . . ?
C34 C35 C36 118.4(4) . . ?
C34 C35 C39 119.0(5) . . ?
C36 C35 C39 122.6(4) . . ?
C37 C36 C35 119.2(4) . . ?
C37 C36 C40 119.2(5) . . ?
C35 C36 C40 121.5(5) . . ?
C36 C37 C38 122.8(4) . . ?
C36 C37 H37A 118.6 . . ?
C38 C37 H37A 118.6 . . ?
C37 C38 C33 118.1(4) . . ?
C37 C38 C41 119.3(4) . . ?
C33 C38 C41 122.4(4) . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 118.2(4) . . ?
C42 C41 C38 121.5(4) . . ?
C46 C41 C38 120.2(4) . . ?
C41 C42 C43 123.0(4) . . ?
C41 C42 H42A 118.5 . . ?
C43 C42 H42A 118.5 . . ?
C44 C43 C42 119.1(4) . . ?
C44 C43 C47 122.1(4) . . ?
C42 C43 C47 118.8(5) . . ?
C43 C44 C45 118.6(4) . . ?
C43 C44 C48 122.0(4) . . ?
C45 C44 C48 119.3(5) . . ?
C44 C45 C46 123.1(4) . . ?
C44 C45 H45A 118.5 . . ?
C46 C45 H45A 118.5 . . ?
C45 C46 C41 117.9(4) . . ?
C45 C46 P2 123.3(3) . . ?
C41 C46 P2 118.8(3) . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
Cl1 Cu1 P1 C25 126.93(14) . . . . ?
P2 Cu1 P1 C25 -62.12(14) . . . . ?
Cl1 Cu1 P1 C7 5.68(17) . . . . ?
P2 Cu1 P1 C7 176.63(15) . . . . ?
Cl1 Cu1 P1 C1 -112.26(14) . . . . ?
P2 Cu1 P1 C1 58.69(14) . . . . ?
Cl1 Cu1 P2 C19 -19.47(19) . . . . ?
P1 Cu1 P2 C19 169.61(18) . . . . ?
Cl1 Cu1 P2 C46 -141.56(16) . . . . ?
P1 Cu1 P2 C46 47.52(16) . . . . ?
Cl1 Cu1 P2 C13 99.47(17) . . . . ?
P1 Cu1 P2 C13 -71.45(17) . . . . ?
C25 P1 C1 C6 -172.9(3) . . . . ?
C7 P1 C1 C6 -65.1(4) . . . . ?
Cu1 P1 C1 C6 61.2(3) . . . . ?
C25 P1 C1 C2 15.1(4) . . . . ?
C7 P1 C1 C2 122.9(4) . . . . ?
Cu1 P1 C1 C2 -110.7(4) . . . . ?
C6 C1 C2 C3 2.4(7) . . . . ?
P1 C1 C2 C3 174.2(4) . . . . ?
C1 C2 C3 C4 -1.3(8) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C3 C4 C5 C6 1.7(8) . . . . ?
C4 C5 C6 C1 -0.6(8) . . . . ?
C2 C1 C6 C5 -1.5(7) . . . . ?
P1 C1 C6 C5 -174.1(4) . . . . ?
C25 P1 C7 C12 -105.1(4) . . . . ?
C1 P1 C7 C12 143.9(3) . . . . ?
Cu1 P1 C7 C12 22.7(4) . . . . ?
C25 P1 C7 C8 71.9(4) . . . . ?
C1 P1 C7 C8 -39.2(4) . . . . ?
Cu1 P1 C7 C8 -160.4(3) . . . . ?
C12 C7 C8 C9 0.4(7) . . . . ?
P1 C7 C8 C9 -176.6(4) . . . . ?
C7 C8 C9 C10 0.2(7) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
C9 C10 C11 C12 0.6(8) . . . . ?
C8 C7 C12 C11 -0.5(7) . . . . ?
P1 C7 C12 C11 176.6(4) . . . . ?
C10 C11 C12 C7 0.0(7) . . . . ?
C19 P2 C13 C18 7.6(4) . . . . ?
C46 P2 C13 C18 116.4(4) . . . . ?
Cu1 P2 C13 C18 -118.8(4) . . . . ?
C19 P2 C13 C14 -178.4(4) . . . . ?
C46 P2 C13 C14 -69.5(4) . . . . ?
Cu1 P2 C13 C14 55.3(4) . . . . ?
C18 C13 C14 C15 -1.2(7) . . . . ?
P2 C13 C14 C15 -175.5(4) . . . . ?
C13 C14 C15 C16 1.7(8) . . . . ?
C14 C15 C16 C17 -1.9(8) . . . . ?
C15 C16 C17 C18 1.7(8) . . . . ?
C14 C13 C18 C17 1.0(7) . . . . ?
P2 C13 C18 C17 175.0(4) . . . . ?
C16 C17 C18 C13 -1.2(8) . . . . ?
C46 P2 C19 C20 158.9(4) . . . . ?
C13 P2 C19 C20 -93.1(4) . . . . ?
Cu1 P2 C19 C20 31.9(4) . . . . ?
C46 P2 C19 C24 -22.9(5) . . . . ?
C13 P2 C19 C24 85.1(4) . . . . ?
Cu1 P2 C19 C24 -149.9(4) . . . . ?
C24 C19 C20 C21 -2.4(8) . . . . ?
P2 C19 C20 C21 175.8(5) . . . . ?
C19 C20 C21 C22 0.8(10) . . . . ?
C20 C21 C22 C23 1.0(11) . . . . ?
C21 C22 C23 C24 -1.3(11) . . . . ?
C22 C23 C24 C19 -0.4(10) . . . . ?
C20 C19 C24 C23 2.2(8) . . . . ?
P2 C19 C24 C23 -176.0(4) . . . . ?
C7 P1 C25 C30 110.9(3) . . . . ?
C1 P1 C25 C30 -140.5(3) . . . . ?
Cu1 P1 C25 C30 -18.2(3) . . . . ?
C7 P1 C25 C26 -67.6(4) . . . . ?
C1 P1 C25 C26 40.9(4) . . . . ?
Cu1 P1 C25 C26 163.2(3) . . . . ?
C30 C25 C26 C27 1.9(6) . . . . ?
P1 C25 C26 C27 -179.5(3) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C25 C26 C27 C31 177.7(4) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
C31 C27 C28 C29 -179.5(4) . . . . ?
C26 C27 C28 C32 -179.3(4) . . . . ?
C31 C27 C28 C32 2.0(7) . . . . ?
C27 C28 C29 C30 1.9(6) . . . . ?
C32 C28 C29 C30 -179.6(4) . . . . ?
C28 C29 C30 C25 -1.0(6) . . . . ?
C28 C29 C30 C33 -174.3(4) . . . . ?
C26 C25 C30 C29 -0.8(5) . . . . ?
P1 C25 C30 C29 -179.5(3) . . . . ?
C26 C25 C30 C33 172.1(3) . . . . ?
P1 C25 C30 C33 -6.5(5) . . . . ?
C29 C30 C33 C34 98.9(4) . . . . ?
C25 C30 C33 C34 -74.1(5) . . . . ?
C29 C30 C33 C38 -78.4(5) . . . . ?
C25 C30 C33 C38 108.6(5) . . . . ?
C38 C33 C34 C35 -0.8(6) . . . . ?
C30 C33 C34 C35 -178.2(4) . . . . ?
C33 C34 C35 C36 2.8(6) . . . . ?
C33 C34 C35 C39 -177.3(4) . . . . ?
C34 C35 C36 C37 -2.5(7) . . . . ?
C39 C35 C36 C37 177.7(5) . . . . ?
C34 C35 C36 C40 -179.5(5) . . . . ?
C39 C35 C36 C40 0.7(7) . . . . ?
C35 C36 C37 C38 0.1(7) . . . . ?
C40 C36 C37 C38 177.2(5) . . . . ?
C36 C37 C38 C33 2.0(6) . . . . ?
C36 C37 C38 C41 -173.9(4) . . . . ?
C34 C33 C38 C37 -1.6(6) . . . . ?
C30 C33 C38 C37 175.6(4) . . . . ?
C34 C33 C38 C41 174.1(4) . . . . ?
C30 C33 C38 C41 -8.7(6) . . . . ?
C37 C38 C41 C42 -104.9(5) . . . . ?
C33 C38 C41 C42 79.4(5) . . . . ?
C37 C38 C41 C46 72.3(5) . . . . ?
C33 C38 C41 C46 -103.4(5) . . . . ?
C46 C41 C42 C43 0.3(6) . . . . ?
C38 C41 C42 C43 177.6(4) . . . . ?
C41 C42 C43 C44 -1.0(7) . . . . ?
C41 C42 C43 C47 177.5(4) . . . . ?
C42 C43 C44 C45 0.6(7) . . . . ?
C47 C43 C44 C45 -177.9(4) . . . . ?
C42 C43 C44 C48 -178.4(4) . . . . ?
C47 C43 C44 C48 3.1(7) . . . . ?
C43 C44 C45 C46 0.6(7) . . . . ?
C48 C44 C45 C46 179.6(4) . . . . ?
C44 C45 C46 C41 -1.3(7) . . . . ?
C44 C45 C46 P2 178.3(3) . . . . ?
C42 C41 C46 C45 0.8(6) . . . . ?
C38 C41 C46 C45 -176.5(4) . . . . ?
C42 C41 C46 P2 -178.8(3) . . . . ?
C38 C41 C46 P2 4.0(5) . . . . ?
C19 P2 C46 C45 88.8(4) . . . . ?
C13 P2 C46 C45 -18.4(4) . . . . ?
Cu1 P2 C46 C45 -143.1(3) . . . . ?
C19 P2 C46 C41 -91.7(4) . . . . ?
C13 P2 C46 C41 161.1(3) . . . . ?
Cu1 P2 C46 C41 36.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12A Cl1 0.93 2.82 3.610(5) 143.4 .
C20 H20A Cl1 0.93 2.75 3.578(7) 148.9 .

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_llp3br2
_database_code_depnum_ccdc_archive 'CCDC 1812394'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H44 Cu I P2'
_chemical_formula_weight         873.21

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'
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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.583(2)
_cell_length_b                   12.354(3)
_cell_length_c                   15.992(3)
_cell_angle_alpha                77.61(3)
_cell_angle_beta                 84.31(3)
_cell_angle_gamma                68.88(3)
_cell_volume                     2084.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11961
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.43

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  IP
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20154
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.46
_reflns_number_total             9414
_reflns_number_gt                6481
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0273P)²+2.6661P] 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         9414
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
I I 0.16688(3) 0.57982(3) 0.09023(2) 0.07398(13) Uani 1 1 d . . .
Cu2 Cu 0.14204(4) 0.72384(4) 0.18718(3) 0.03939(12) Uani 1 1 d . . .
P3 P 0.28202(8) 0.81455(8) 0.17945(6) 0.0354(2) Uani 1 1 d . . .
P4 P -0.03784(8) 0.77682(9) 0.26408(6) 0.0415(2) Uani 1 1 d . . .
C18 C 0.4632(3) 0.8671(3) 0.3693(2) 0.0401(8) Uani 1 1 d . . .
C20 C 0.3516(3) 0.8005(3) 0.2810(2) 0.0335(7) Uani 1 1 d . . .
C31 C 0.4185(3) 0.7735(3) 0.1082(2) 0.0390(8) Uani 1 1 d . . .
C25 C 0.2094(3) 0.9731(3) 0.1386(2) 0.0377(8) Uani 1 1 d . . .
C12 C 0.0928(3) 0.7105(3) 0.4157(2) 0.0392(8) Uani 1 1 d . . .
C4 C 0.2987(3) 0.6156(3) 0.3423(2) 0.0348(7) Uani 1 1 d . . .
C37 C -0.1507(3) 0.9204(3) 0.2182(2) 0.0440(9) Uani 1 1 d . . .
C3 C 0.3752(3) 0.5231(3) 0.3028(2) 0.0419(8) Uani 1 1 d . . .
H3 H 0.4513 0.5256 0.2796 0.050 Uiso 1 1 calc R . .
C6 C 0.1531(3) 0.5149(3) 0.3719(2) 0.0461(9) Uani 1 1 d . . .
H6 H 0.0780 0.5109 0.3961 0.055 Uiso 1 1 calc R . .
C2 C 0.3419(4) 0.4280(3) 0.2969(2) 0.0447(9) Uani 1 1 d . . .
C22 C 0.4006(3) 0.7008(3) 0.4261(2) 0.0418(8) Uani 1 1 d . . .
H22 H 0.3987 0.6401 0.4715 0.050 Uiso 1 1 calc R . .
C19 C 0.4125(3) 0.8753(3) 0.2925(2) 0.0397(8) Uani 1 1 d . . .
H19 H 0.4192 0.9333 0.2463 0.048 Uiso 1 1 calc R . .
C14 C -0.0978(3) 0.8762(3) 0.4141(2) 0.0464(9) Uani 1 1 d . . .
H14 H -0.1687 0.9287 0.3858 0.056 Uiso 1 1 calc R . .
C11 C 0.1099(3) 0.7218(3) 0.4979(2) 0.0445(9) Uani 1 1 d . . .
H11 H 0.1802 0.6688 0.5268 0.053 Uiso 1 1 calc R . .
C30 C 0.1675(4) 1.0047(4) 0.0551(2) 0.0518(10) Uani 1 1 d . . .
H30 H 0.1812 0.9464 0.0232 0.062 Uiso 1 1 calc R . .
C15 C -0.0796(4) 0.8861(3) 0.4965(3) 0.0482(10) Uani 1 1 d . . .
C26 C 0.1840(4) 1.0614(3) 0.1852(3) 0.0527(10) Uani 1 1 d . . .
H26 H 0.2087 1.0423 0.2417 0.063 Uiso 1 1 calc R . .
C5 C 0.1837(3) 0.6122(3) 0.3764(2) 0.0371(8) Uani 1 1 d . . .
C13 C -0.0131(3) 0.7902(3) 0.3723(2) 0.0394(8) Uani 1 1 d . . .
C21 C 0.3474(3) 0.7102(3) 0.3495(2) 0.0337(7) Uani 1 1 d . . .
C10 C 0.0267(4) 0.8088(3) 0.5389(2) 0.0481(9) Uani 1 1 d . . .
C32 C 0.4850(3) 0.8477(3) 0.0773(2) 0.0493(10) Uani 1 1 d . . .
H32 H 0.4581 0.9229 0.0902 0.059 Uiso 1 1 calc R . .
C43 C -0.1284(3) 0.6795(3) 0.2830(3) 0.0520(10) Uani 1 1 d . . .
C17 C 0.5229(4) 0.9552(4) 0.3775(3) 0.0611(12) Uani 1 1 d . . .
H17A H 0.5183 1.0093 0.3239 0.092 Uiso 1 1 calc R . .
H17B H 0.6080 0.9138 0.3923 0.092 Uiso 1 1 calc R . .
H17C H 0.4801 0.9982 0.4213 0.092 Uiso 1 1 calc R . .
C23 C 0.4567(3) 0.7790(3) 0.4371(2) 0.0445(9) Uani 1 1 d . . .
C27 C 0.1218(4) 1.1785(4) 0.1483(3) 0.0623(12) Uani 1 1 d . . .
H27 H 0.1059 1.2373 0.1802 0.075 Uiso 1 1 calc R . .
C7 C 0.2298(4) 0.4230(3) 0.3330(3) 0.0487(10) Uani 1 1 d . . .
C28 C 0.0838(4) 1.2083(4) 0.0657(3) 0.0613(12) Uani 1 1 d . . .
H28 H 0.0431 1.2870 0.0411 0.074 Uiso 1 1 calc R . .
C1 C 0.4280(4) 0.3349(4) 0.2486(3) 0.0679(13) Uani 1 1 d . . .
H1A H 0.5037 0.3502 0.2335 0.102 Uiso 1 1 calc R . .
H1B H 0.3889 0.3379 0.1976 0.102 Uiso 1 1 calc R . .
H1C H 0.4456 0.2580 0.2843 0.102 Uiso 1 1 calc R . .
C35 C 0.5651(4) 0.6261(4) 0.0366(3) 0.0632(12) Uani 1 1 d . . .
H35 H 0.5919 0.5513 0.0229 0.076 Uiso 1 1 calc R . .
C36 C 0.4593(4) 0.6624(4) 0.0871(3) 0.0524(10) Uani 1 1 d . . .
H36 H 0.4154 0.6117 0.1071 0.063 Uiso 1 1 calc R . .
C40 C -0.3084(4) 1.1394(4) 0.1375(3) 0.0686(13) Uani 1 1 d . . .
H40 H -0.3618 1.2127 0.1109 0.082 Uiso 1 1 calc R . .
C38 C -0.2681(4) 0.9358(4) 0.1942(3) 0.0579(11) Uani 1 1 d . . .
H38 H -0.2953 0.8717 0.2053 0.069 Uiso 1 1 calc R . .
C33 C 0.5913(4) 0.8109(4) 0.0273(3) 0.0590(11) Uani 1 1 d . . .
H33 H 0.6362 0.8608 0.0077 0.071 Uiso 1 1 calc R . .
C39 C -0.3450(4) 1.0449(5) 0.1539(3) 0.0684(13) Uani 1 1 d . . .
H39 H -0.4233 1.0534 0.1380 0.082 Uiso 1 1 calc R . .
C9 C 0.0554(5) 0.8155(4) 0.6274(3) 0.0672(13) Uani 1 1 d . . .
H9A H -0.0164 0.8216 0.6642 0.101 Uiso 1 1 calc R . .
H9B H 0.0782 0.8838 0.6241 0.101 Uiso 1 1 calc R . .
H9C H 0.1226 0.7455 0.6500 0.101 Uiso 1 1 calc R . .
C48 C -0.1874(4) 0.6544(4) 0.3616(3) 0.0676(13) Uani 1 1 d . . .
H48 H -0.1791 0.6862 0.4074 0.081 Uiso 1 1 calc R . .
C16 C -0.1771(4) 0.9802(4) 0.5379(3) 0.0655(13) Uani 1 1 d . . .
H16A H -0.2425 1.0253 0.4985 0.098 Uiso 1 1 calc R . .
H16B H -0.1404 1.0316 0.5527 0.098 Uiso 1 1 calc R . .
H16C H -0.2102 0.9431 0.5887 0.098 Uiso 1 1 calc R . .
C29 C 0.1059(4) 1.1215(4) 0.0193(3) 0.0634(12) Uani 1 1 d . . .
H29 H 0.0793 1.1414 -0.0368 0.076 Uiso 1 1 calc R . .
C41 C -0.1920(5) 1.1278(4) 0.1599(3) 0.0761(14) Uani 1 1 d . . .
H41 H -0.1658 1.1925 0.1481 0.091 Uiso 1 1 calc R . .
C42 C -0.1143(4) 1.0175(4) 0.2007(3) 0.0645(12) Uani 1 1 d . . .
H42 H -0.0360 1.0094 0.2165 0.077 Uiso 1 1 calc R . .
C24 C 0.5104(5) 0.7647(4) 0.5226(3) 0.0775(15) Uani 1 1 d . . .
H24A H 0.5964 0.7557 0.5150 0.116 Uiso 1 1 calc R . .
H24B H 0.5020 0.6960 0.5603 0.116 Uiso 1 1 calc R . .
H24C H 0.4668 0.8334 0.5470 0.116 Uiso 1 1 calc R . .
C44 C -0.1411(5) 0.6309(5) 0.2153(4) 0.0808(15) Uani 1 1 d . . .
H44 H -0.1020 0.6457 0.1627 0.097 Uiso 1 1 calc R . .
C34 C 0.6304(4) 0.7007(4) 0.0066(3) 0.0647(12) Uani 1 1 d . . .
H34 H 0.7010 0.6766 -0.0276 0.078 Uiso 1 1 calc R . .
C47 C -0.2573(5) 0.5834(4) 0.3717(4) 0.0863(17) Uani 1 1 d . . .
H47 H -0.2956 0.5668 0.4243 0.104 Uiso 1 1 calc R . .
C8 C 0.1863(5) 0.3227(4) 0.3289(4) 0.0888(17) Uani 1 1 d . . .
H8A H 0.1790 0.3202 0.2701 0.133 Uiso 1 1 calc R . .
H8B H 0.1072 0.3349 0.3577 0.133 Uiso 1 1 calc R . .
H8C H 0.2451 0.2493 0.3562 0.133 Uiso 1 1 calc R . .
C45 C -0.2143(6) 0.5588(5) 0.2277(5) 0.102(2) Uani 1 1 d . . .
H45 H -0.2242 0.5258 0.1830 0.123 Uiso 1 1 calc R . .
C46 C -0.2705(5) 0.5374(5) 0.3052(6) 0.103(2) Uani 1 1 d . . .
H46 H -0.3191 0.4902 0.3126 0.124 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
I Cu2 2.5257(8) . ?
Cu2 P3 2.2607(11) . ?
Cu2 P4 2.2665(12) . ?
P3 C25 1.829(4) . ?
P3 C20 1.832(3) . ?
P3 C31 1.835(3) . ?
P4 C43 1.824(4) . ?
P4 C37 1.831(4) . ?
P4 C13 1.833(4) . ?
C18 C23 1.379(5) . ?
C18 C19 1.383(5) . ?
C18 C17 1.517(5) . ?
C20 C19 1.397(5) . ?
C20 C21 1.397(5) . ?
C31 C32 1.386(5) . ?
C31 C36 1.386(5) . ?
C25 C26 1.380(5) . ?
C25 C30 1.392(5) . ?
C12 C11 1.391(5) . ?
C12 C13 1.401(5) . ?
C12 C5 1.502(4) . ?
C4 C3 1.400(4) . ?
C4 C5 1.400(5) . ?
C4 C21 1.497(4) . ?
C37 C42 1.376(6) . ?
C37 C38 1.385(5) . ?
C3 C2 1.386(5) . ?
C6 C5 1.387(5) . ?
C6 C7 1.389(5) . ?
C2 C7 1.385(5) . ?
C2 C1 1.521(5) . ?
C22 C21 1.389(5) . ?
C22 C23 1.391(5) . ?
C14 C15 1.391(5) . ?
C14 C13 1.401(5) . ?
C11 C10 1.395(5) . ?
C30 C29 1.380(6) . ?
C15 C10 1.389(6) . ?
C15 C16 1.517(5) . ?
C26 C27 1.388(5) . ?
C10 C9 1.510(5) . ?
C32 C33 1.385(5) . ?
C43 C44 1.389(6) . ?
C43 C48 1.399(6) . ?
C23 C24 1.508(5) . ?
C27 C28 1.367(6) . ?
C7 C8 1.512(5) . ?
C28 C29 1.368(6) . ?
C35 C34 1.376(6) . ?
C35 C36 1.385(5) . ?
C40 C39 1.348(6) . ?
C40 C41 1.380(7) . ?
C38 C39 1.379(6) . ?
C33 C34 1.373(6) . ?
C48 C47 1.369(6) . ?
C41 C42 1.394(6) . ?
C44 C45 1.410(7) . ?
C47 C46 1.354(8) . ?
C45 C46 1.361(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Cu2 P4 122.52(4) . . ?
P3 Cu2 I 119.80(3) . . ?
P4 Cu2 I 117.00(4) . . ?
C25 P3 C20 106.25(15) . . ?
C25 P3 C31 102.48(16) . . ?
C20 P3 C31 102.13(15) . . ?
C25 P3 Cu2 109.99(12) . . ?
C20 P3 Cu2 115.50(12) . . ?
C31 P3 Cu2 119.03(12) . . ?
C43 P4 C37 102.89(17) . . ?
C43 P4 C13 103.29(18) . . ?
C37 P4 C13 104.80(16) . . ?
C43 P4 Cu2 118.33(14) . . ?
C37 P4 Cu2 114.19(12) . . ?
C13 P4 Cu2 111.87(11) . . ?
C23 C18 C19 118.7(3) . . ?
C23 C18 C17 121.7(3) . . ?
C19 C18 C17 119.6(3) . . ?
C19 C20 C21 118.0(3) . . ?
C19 C20 P3 122.4(3) . . ?
C21 C20 P3 119.5(2) . . ?
C32 C31 C36 118.7(3) . . ?
C32 C31 P3 122.4(3) . . ?
C36 C31 P3 118.9(3) . . ?
C26 C25 C30 118.1(3) . . ?
C26 C25 P3 125.8(3) . . ?
C30 C25 P3 115.9(3) . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 C5 120.4(3) . . ?
C13 C12 C5 121.2(3) . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 C21 117.8(3) . . ?
C5 C4 C21 123.5(3) . . ?
C42 C37 C38 117.7(4) . . ?
C42 C37 P4 118.3(3) . . ?
C38 C37 P4 123.8(3) . . ?
C2 C3 C4 122.5(3) . . ?
C5 C6 C7 122.9(4) . . ?
C7 C2 C3 118.7(3) . . ?
C7 C2 C1 122.5(4) . . ?
C3 C2 C1 118.8(4) . . ?
C21 C22 C23 122.3(3) . . ?
C18 C19 C20 122.9(3) . . ?
C15 C14 C13 122.5(4) . . ?
C12 C11 C10 123.1(4) . . ?
C29 C30 C25 120.8(4) . . ?
C10 C15 C14 119.1(3) . . ?
C10 C15 C16 121.8(4) . . ?
C14 C15 C16 119.1(4) . . ?
C25 C26 C27 120.5(4) . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 C12 119.5(3) . . ?
C4 C5 C12 122.3(3) . . ?
C12 C13 C14 118.5(3) . . ?
C12 C13 P4 119.2(2) . . ?
C14 C13 P4 122.3(3) . . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 C4 117.8(3) . . ?
C20 C21 C4 123.2(3) . . ?
C15 C10 C11 118.4(3) . . ?
C15 C10 C9 122.6(3) . . ?
C11 C10 C9 119.0(4) . . ?
C33 C32 C31 120.6(4) . . ?
C44 C43 C48 119.1(4) . . ?
C44 C43 P4 118.0(4) . . ?
C48 C43 P4 123.0(3) . . ?
C18 C23 C22 119.3(3) . . ?
C18 C23 C24 121.4(4) . . ?
C22 C23 C24 119.3(4) . . ?
C28 C27 C26 120.7(4) . . ?
C2 C7 C6 119.0(3) . . ?
C2 C7 C8 122.0(4) . . ?
C6 C7 C8 118.9(4) . . ?
C27 C28 C29 119.6(4) . . ?
C34 C35 C36 119.9(4) . . ?
C35 C36 C31 120.6(4) . . ?
C39 C40 C41 120.1(4) . . ?
C39 C38 C37 120.7(4) . . ?
C34 C33 C32 120.0(4) . . ?
C40 C39 C38 121.0(4) . . ?
C47 C48 C43 120.6(5) . . ?
C28 C29 C30 120.4(4) . . ?
C40 C41 C42 118.9(5) . . ?
C37 C42 C41 121.6(4) . . ?
C43 C44 C45 118.9(5) . . ?
C33 C34 C35 120.1(4) . . ?
C46 C47 C48 120.1(6) . . ?
C46 C45 C44 119.9(6) . . ?
C47 C46 C45 121.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.740
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_x_a
_database_code_depnum_ccdc_archive 'CCDC 1812393'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H48 Br Cl4 Cu P2'
_chemical_formula_weight         996.07

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

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

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

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

_cell_length_a                   10.7178(7)
_cell_length_b                   11.1415(8)
_cell_length_c                   20.0783(14)
_cell_angle_alpha                97.728(2)
_cell_angle_beta                 97.484(2)
_cell_angle_gamma                96.348(2)
_cell_volume                     2335.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5377
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.59

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.654
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEX-Duo CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26627
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.988
_diffrn_reflns_theta_max         28.704
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12019
_reflns_number_gt                7886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+1.6453P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12019
_refine_ls_number_parameters     666
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1611
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CU1 Cu 0.72344(4) 0.55405(4) 0.28350(2) 0.02213(12) Uani 1 1 d . . . . .
CL1 Cl 0.0685(3) 0.0884(4) 0.07658(16) 0.1932(18) Uani 1 1 d . . . . .
C1 C 0.7573(3) 0.6815(3) 0.45691(18) 0.0212(7) Uani 1 1 d . . . . .
P1 P 0.70504(8) 0.70161(8) 0.36933(5) 0.01988(19) Uani 1 1 d . . . . .
BR1 Br 0.88917(4) 0.43737(5) 0.30861(2) 0.04431(14) Uani 1 1 d . . . . .
P2 P 0.61395(8) 0.52373(9) 0.17755(5) 0.02205(19) Uani 1 1 d . . . . .
H2 H 0.917(4) 0.612(4) 0.434(2) 0.032(11) Uiso 1 1 d . . . . .
CL2 Cl 0.0577(3) 0.2107(2) 0.20757(12) 0.1251(9) Uani 1 1 d . . . . .
C2 C 0.8733(3) 0.6363(3) 0.47128(19) 0.0258(8) Uani 1 1 d . . . . .
C3 C 0.9189(4) 0.6230(4) 0.5370(2) 0.0307(9) Uani 1 1 d . . . . .
H3 H 0.988(4) 0.597(4) 0.547(2) 0.044(13) Uiso 1 1 d . . . . .
CL3 Cl 0.38231(19) 0.9271(2) 0.14641(9) 0.0920(6) Uani 1 1 d . . . . .
C4 C 0.8501(3) 0.6539(3) 0.58995(19) 0.0266(8) Uani 1 1 d . . . . .
H4 H 0.889(4) 0.644(4) 0.638(2) 0.037(12) Uiso 1 1 d . . . . .
CL4 Cl 0.1811(3) 0.8805(3) 0.22520(14) 0.1375(10) Uani 1 1 d . . . . .
C9 C 0.9098(4) 1.0454(4) 0.4129(3) 0.0405(10) Uani 1 1 d . . . . .
H9 H 0.932(4) 1.098(4) 0.445(3) 0.042(14) Uiso 1 1 d . . . . .
C8 C 0.8378(4) 0.9389(4) 0.4202(2) 0.0323(9) Uani 1 1 d . . . . .
H8 H 0.820(4) 0.928(4) 0.459(2) 0.040(13) Uiso 1 1 d . . . . .
C7 C 0.7969(3) 0.8482(3) 0.36463(18) 0.0236(7) Uani 1 1 d . . . . .
C6 C 0.6898(3) 0.7116(3) 0.51014(19) 0.0256(8) Uani 1 1 d . . . . .
H6 H 0.618(4) 0.744(4) 0.498(2) 0.033(11) Uiso 1 1 d . . . . .
C5 C 0.7360(3) 0.6985(4) 0.57609(19) 0.0276(8) Uani 1 1 d . . . . .
H5 H 0.691(4) 0.720(4) 0.613(2) 0.048(13) Uiso 1 1 d . . . . .
C10 C 0.9406(4) 1.0646(4) 0.3509(3) 0.0438(11) Uani 1 1 d . . . . .
H10 H 0.993(4) 1.127(5) 0.343(2) 0.046(13) Uiso 1 1 d . . . . .
C11 C 0.9021(4) 0.9743(4) 0.2954(3) 0.0447(11) Uani 1 1 d . . . . .
H11 H 0.935(4) 0.983(4) 0.250(3) 0.050(14) Uiso 1 1 d . . . . .
C13 C 0.5412(3) 0.7307(3) 0.37222(17) 0.0200(7) Uani 1 1 d . . . . .
C12 C 0.8326(4) 0.8664(4) 0.3027(2) 0.0338(9) Uani 1 1 d . . . . .
H12 H 0.812(4) 0.797(4) 0.263(2) 0.037(12) Uiso 1 1 d . . . . .
C14 C 0.5080(3) 0.8463(3) 0.38828(19) 0.0248(7) Uani 1 1 d . . . . .
H14 H 0.568(4) 0.911(4) 0.394(2) 0.025(10) Uiso 1 1 d . . . . .
C15 C 0.3832(3) 0.8665(4) 0.39497(19) 0.0288(8) Uani 1 1 d . . . . .
C17 C 0.3223(3) 0.6509(4) 0.3681(2) 0.0274(8) Uani 1 1 d . . . . .
H17 H 0.262(4) 0.587(4) 0.363(2) 0.029(11) Uiso 1 1 d . . . . .
C16 C 0.2885(3) 0.7659(4) 0.3848(2) 0.0299(8) Uani 1 1 d . . . . .
C18 C 0.4459(3) 0.6295(3) 0.36100(17) 0.0215(7) Uani 1 1 d . . . . .
C19 C 0.3545(4) 0.9956(4) 0.4139(3) 0.0496(12) Uani 1 1 d . . . . .
H19A H 0.431811 1.051118 0.421103 0.074 Uiso 1 1 calc R U . . .
H19B H 0.316600 1.001202 0.454768 0.074 Uiso 1 1 calc R U . . .
H19C H 0.296838 1.016400 0.377754 0.074 Uiso 1 1 calc R U . . .
C20 C 0.1533(4) 0.7809(5) 0.3928(3) 0.0483(12) Uani 1 1 d . . . . .
H20A H 0.124693 0.840321 0.365957 0.073 Uiso 1 1 calc R U . . .
H20B H 0.148176 0.807780 0.439751 0.073 Uiso 1 1 calc R U . . .
H20C H 0.100583 0.704020 0.377893 0.073 Uiso 1 1 calc R U . . .
C21 C 0.4760(3) 0.5019(3) 0.34358(18) 0.0228(7) Uani 1 1 d . . . . .
C22 C 0.5419(3) 0.4467(3) 0.39347(19) 0.0239(7) Uani 1 1 d . . . . .
H22 H 0.554(4) 0.492(4) 0.438(2) 0.030(11) Uiso 1 1 d . . . . .
C23 C 0.5830(3) 0.3331(4) 0.3795(2) 0.0276(8) Uani 1 1 d . . . . .
C24 C 0.5523(3) 0.2682(3) 0.3132(2) 0.0276(8) Uani 1 1 d . . . . .
C25 C 0.4813(3) 0.3205(4) 0.2648(2) 0.0282(8) Uani 1 1 d . . . . .
H25 H 0.457(4) 0.278(4) 0.223(2) 0.028(11) Uiso 1 1 d . . . . .
C26 C 0.4436(3) 0.4361(3) 0.27749(18) 0.0236(7) Uani 1 1 d . . . . .
C27 C 0.6642(5) 0.2849(5) 0.4342(3) 0.0426(11) Uani 1 1 d . . . . .
H27C H 0.676(5) 0.339(5) 0.476(3) 0.071(18) Uiso 1 1 d . . . . .
H27B H 0.740(6) 0.292(5) 0.423(3) 0.073(19) Uiso 1 1 d . . . . .
H27A H 0.638(5) 0.212(6) 0.444(3) 0.064(17) Uiso 1 1 d . . . . .
C28 C 0.6011(6) 0.1491(5) 0.2941(3) 0.0488(12) Uani 1 1 d . . . . .
H28A H 0.678(7) 0.162(6) 0.301(3) 0.08(2) Uiso 1 1 d . . . . .
H28B H 0.578(5) 0.087(5) 0.318(3) 0.051(14) Uiso 1 1 d . . . . .
H28C H 0.568(6) 0.112(6) 0.247(3) 0.078(19) Uiso 1 1 d . . . . .
C29 C 0.3773(3) 0.4897(3) 0.22076(18) 0.0241(7) Uani 1 1 d . . . . .
C30 C 0.4442(3) 0.5328(3) 0.17083(18) 0.0230(7) Uani 1 1 d . . . . .
C31 C 0.3778(3) 0.5795(4) 0.11730(19) 0.0266(8) Uani 1 1 d . . . . .
H31 H 0.420(3) 0.610(3) 0.0829(19) 0.019(9) Uiso 1 1 d . . . . .
C32 C 0.2476(3) 0.5830(4) 0.1106(2) 0.0314(8) Uani 1 1 d . . . . .
C33 C 0.1811(3) 0.5386(4) 0.1599(2) 0.0354(9) Uani 1 1 d . . . . .
C34 C 0.2470(3) 0.4942(4) 0.2137(2) 0.0318(9) Uani 1 1 d . . . . .
H34 H 0.206(4) 0.468(4) 0.246(2) 0.047(13) Uiso 1 1 d . . . . .
C35 C 0.0401(4) 0.5394(6) 0.1547(3) 0.0613(16) Uani 1 1 d . . . . .
H35A H 0.020934 0.621371 0.153899 0.092 Uiso 1 1 calc R U . . .
H35B H 0.010682 0.509133 0.193238 0.092 Uiso 1 1 calc R U . . .
H35C H -0.001273 0.488214 0.113757 0.092 Uiso 1 1 calc R U . . .
C36 C 0.1802(4) 0.6342(5) 0.0526(3) 0.0461(12) Uani 1 1 d . . . . .
H36C H 0.240(5) 0.665(4) 0.025(3) 0.050(14) Uiso 1 1 d . . . . .
H36B H 0.113(5) 0.567(5) 0.021(3) 0.064(16) Uiso 1 1 d . . . . .
H36A H 0.139(4) 0.709(4) 0.071(2) 0.033(11) Uiso 1 1 d . . . . .
C37 C 0.6715(3) 0.6396(4) 0.12865(19) 0.0287(8) Uani 1 1 d . . . . .
C38 C 0.6575(4) 0.7609(4) 0.1500(2) 0.0397(10) Uani 1 1 d . . . . .
H38 H 0.611(4) 0.782(4) 0.184(2) 0.028(11) Uiso 1 1 d . . . . .
C39 C 0.7138(6) 0.8534(5) 0.1204(3) 0.0569(15) Uani 1 1 d . . . . .
H39 H 0.694(5) 0.927(5) 0.132(3) 0.068(19) Uiso 1 1 d . . . . .
C40 C 0.7851(5) 0.8276(6) 0.0700(3) 0.0639(17) Uani 1 1 d . . . . .
H40 H 0.831(6) 0.887(6) 0.051(3) 0.082(19) Uiso 1 1 d . . . . .
C41 C 0.7984(5) 0.7080(6) 0.0470(3) 0.0609(16) Uani 1 1 d . . . . .
H41 H 0.842(4) 0.679(4) 0.012(2) 0.043(13) Uiso 1 1 d . . . . .
C42 C 0.7416(4) 0.6131(5) 0.0759(3) 0.0416(11) Uani 1 1 d . . . . .
H42 H 0.751(4) 0.542(4) 0.063(2) 0.024(11) Uiso 1 1 d . . . . .
C43 C 0.6206(3) 0.3780(3) 0.12421(18) 0.0253(7) Uani 1 1 d . . . . .
C44 C 0.5260(4) 0.3275(4) 0.0703(2) 0.0392(10) Uani 1 1 d . . . . .
H44 H 0.457(5) 0.374(5) 0.066(3) 0.053(14) Uiso 1 1 d . . . . .
C45 C 0.5338(5) 0.2162(5) 0.0327(3) 0.0486(12) Uani 1 1 d . . . . .
H45 H 0.475(5) 0.183(5) -0.001(3) 0.059(16) Uiso 1 1 d . . . . .
C46 C 0.6329(5) 0.1517(4) 0.0482(2) 0.0445(11) Uani 1 1 d . . . . .
H46 H 0.635(5) 0.072(5) 0.018(3) 0.053(14) Uiso 1 1 d . . . . .
C47 C 0.7265(5) 0.2008(4) 0.1011(3) 0.0447(11) Uani 1 1 d . . . . .
H47 H 0.785(5) 0.156(5) 0.112(3) 0.054(15) Uiso 1 1 d . . . . .
C48 C 0.7204(4) 0.3132(4) 0.1392(2) 0.0327(9) Uani 1 1 d . . . . .
H48 H 0.790(4) 0.351(4) 0.178(2) 0.044(13) Uiso 1 1 d . . . . .
C49 C 0.1511(8) 0.1736(7) 0.1470(4) 0.103(3) Uani 1 1 d . . . . .
H49A H 0.192364 0.248014 0.135129 0.124 Uiso 1 1 calc R U . . .
H49B H 0.216743 0.129021 0.165756 0.124 Uiso 1 1 calc R U . . .
C50 C 0.3368(7) 0.8693(7) 0.2167(3) 0.0810(19) Uani 1 1 d . . . . .
H50A H 0.350089 0.784131 0.213177 0.097 Uiso 1 1 calc R U . . .
H50B H 0.390588 0.913103 0.257216 0.097 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CU1 P2 2.2551(10) . ?
CU1 P1 2.2606(10) . ?
CU1 BR1 2.3565(6) . ?
CL1 C49 1.677(8) . ?
C1 C6 1.392(5) . ?
C1 C2 1.402(5) . ?
C1 P1 1.826(4) . ?
P1 C13 1.827(3) . ?
P1 C7 1.832(4) . ?
P2 C30 1.822(3) . ?
P2 C37 1.826(4) . ?
P2 C43 1.835(4) . ?
CL2 C49 1.709(8) . ?
C2 C3 1.379(5) . ?
C2 H2 0.96(4) . ?
C3 C4 1.398(5) . ?
C3 H3 0.84(5) . ?
CL3 C50 1.731(7) . ?
C4 C5 1.380(5) . ?
C4 H4 1.02(5) . ?
CL4 C50 1.716(7) . ?
C9 C10 1.366(7) . ?
C9 C8 1.377(6) . ?
C9 H9 0.80(5) . ?
C8 C7 1.389(5) . ?
C8 H8 0.86(5) . ?
C7 C12 1.381(5) . ?
C6 C5 1.384(5) . ?
C6 H6 0.91(4) . ?
C5 H5 0.95(5) . ?
C10 C11 1.383(7) . ?
C10 H10 0.89(5) . ?
C11 C12 1.378(6) . ?
C11 H11 1.04(5) . ?
C13 C14 1.382(5) . ?
C13 C18 1.408(5) . ?
C12 H12 1.01(4) . ?
C14 C15 1.401(5) . ?
C14 H14 0.90(4) . ?
C15 C16 1.401(5) . ?
C15 C19 1.512(6) . ?
C17 C16 1.380(6) . ?
C17 C18 1.394(5) . ?
C17 H17 0.89(4) . ?
C16 C20 1.504(5) . ?
C18 C21 1.498(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.399(5) . ?
C21 C26 1.407(5) . ?
C22 C23 1.391(5) . ?
C22 H22 0.95(4) . ?
C23 C24 1.406(5) . ?
C23 C27 1.506(6) . ?
C24 C25 1.385(5) . ?
C24 C28 1.500(6) . ?
C25 C26 1.394(5) . ?
C25 H25 0.90(4) . ?
C26 C29 1.491(5) . ?
C27 H27C 0.96(6) . ?
C27 H27B 0.86(6) . ?
C27 H27A 0.89(6) . ?
C28 H28A 0.81(7) . ?
C28 H28B 0.93(5) . ?
C28 H28C 0.97(7) . ?
C29 C34 1.393(5) . ?
C29 C30 1.411(5) . ?
C30 C31 1.402(5) . ?
C31 C32 1.390(5) . ?
C31 H31 0.96(4) . ?
C32 C33 1.402(6) . ?
C32 C36 1.502(6) . ?
C33 C34 1.391(6) . ?
C33 C35 1.502(5) . ?
C34 H34 0.90(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36C 0.97(5) . ?
C36 H36B 1.06(5) . ?
C36 H36A 1.03(4) . ?
C37 C38 1.392(6) . ?
C37 C42 1.395(6) . ?
C38 C39 1.379(7) . ?
C38 H38 0.92(4) . ?
C39 C40 1.365(9) . ?
C39 H39 0.88(6) . ?
C40 C41 1.379(9) . ?
C40 H40 0.93(6) . ?
C41 C42 1.392(7) . ?
C41 H41 0.93(5) . ?
C42 H42 0.82(4) . ?
C43 C48 1.379(5) . ?
C43 C44 1.393(5) . ?
C44 C45 1.379(6) . ?
C44 H44 0.95(5) . ?
C45 C46 1.373(7) . ?
C45 H45 0.87(5) . ?
C46 C47 1.372(7) . ?
C46 H46 1.01(5) . ?
C47 C48 1.389(6) . ?
C47 H47 0.87(5) . ?
C48 H48 1.02(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?

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 P1 126.42(4) . . ?
P2 CU1 BR1 119.29(3) . . ?
P1 CU1 BR1 113.99(3) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 P1 123.4(3) . . ?
C2 C1 P1 118.0(3) . . ?
C1 P1 C13 102.02(15) . . ?
C1 P1 C7 101.47(16) . . ?
C13 P1 C7 106.68(16) . . ?
C1 P1 CU1 119.41(12) . . ?
C13 P1 CU1 112.99(12) . . ?
C7 P1 CU1 112.79(12) . . ?
C30 P2 C37 103.76(16) . . ?
C30 P2 C43 102.85(16) . . ?
C37 P2 C43 104.42(18) . . ?
C30 P2 CU1 116.47(12) . . ?
C37 P2 CU1 110.84(12) . . ?
C43 P2 CU1 117.00(12) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 122(3) . . ?
C1 C2 H2 118(3) . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3 122(3) . . ?
C4 C3 H3 118(3) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 123(2) . . ?
C3 C4 H4 117(2) . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119(4) . . ?
C8 C9 H9 120(4) . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 120(3) . . ?
C7 C8 H8 120(3) . . ?
C12 C7 C8 118.4(4) . . ?
C12 C7 P1 117.6(3) . . ?
C8 C7 P1 123.9(3) . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 H6 124(3) . . ?
C1 C6 H6 115(3) . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 118(3) . . ?
C6 C5 H5 121(3) . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10 126(3) . . ?
C11 C10 H10 114(3) . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119(3) . . ?
C10 C11 H11 120(3) . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 P1 123.0(3) . . ?
C18 C13 P1 118.0(2) . . ?
C11 C12 C7 120.9(4) . . ?
C11 C12 H12 120(2) . . ?
C7 C12 H12 119(2) . . ?
C13 C14 C15 122.5(3) . . ?
C13 C14 H14 119(2) . . ?
C15 C14 H14 119(2) . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 C19 121.8(3) . . ?
C14 C15 C19 119.4(4) . . ?
C16 C17 C18 123.5(3) . . ?
C16 C17 H17 118(3) . . ?
C18 C17 H17 119(3) . . ?
C17 C16 C15 118.4(3) . . ?
C17 C16 C20 120.1(4) . . ?
C15 C16 C20 121.6(4) . . ?
C17 C18 C13 118.0(3) . . ?
C17 C18 C21 120.6(3) . . ?
C13 C18 C21 121.4(3) . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.3(3) . . ?
C22 C21 C18 119.7(3) . . ?
C26 C21 C18 122.0(3) . . ?
C23 C22 C21 122.7(4) . . ?
C23 C22 H22 123(3) . . ?
C21 C22 H22 114(3) . . ?
C22 C23 C24 118.9(3) . . ?
C22 C23 C27 119.7(4) . . ?
C24 C23 C27 121.3(4) . . ?
C25 C24 C23 118.1(3) . . ?
C25 C24 C28 120.6(4) . . ?
C23 C24 C28 121.2(4) . . ?
C24 C25 C26 123.6(4) . . ?
C24 C25 H25 119(3) . . ?
C26 C25 H25 117(3) . . ?
C25 C26 C21 118.2(3) . . ?
C25 C26 C29 119.9(3) . . ?
C21 C26 C29 121.8(3) . . ?
C23 C27 H27C 111(4) . . ?
C23 C27 H27B 105(4) . . ?
H27C C27 H27B 102(5) . . ?
C23 C27 H27A 118(4) . . ?
H27C C27 H27A 106(5) . . ?
H27B C27 H27A 115(5) . . ?
C24 C28 H28A 107(5) . . ?
C24 C28 H28B 116(3) . . ?
H28A C28 H28B 107(6) . . ?
C24 C28 H28C 112(4) . . ?
H28A C28 H28C 112(6) . . ?
H28B C28 H28C 102(5) . . ?
C34 C29 C30 117.9(3) . . ?
C34 C29 C26 121.3(3) . . ?
C30 C29 C26 120.8(3) . . ?
C31 C30 C29 119.0(3) . . ?
C31 C30 P2 122.2(3) . . ?
C29 C30 P2 118.7(3) . . ?
C32 C31 C30 122.6(4) . . ?
C32 C31 H31 116(2) . . ?
C30 C31 H31 121(2) . . ?
C31 C32 C33 118.3(3) . . ?
C31 C32 C36 120.8(4) . . ?
C33 C32 C36 120.9(4) . . ?
C34 C33 C32 119.4(3) . . ?
C34 C33 C35 120.2(4) . . ?
C32 C33 C35 120.4(4) . . ?
C33 C34 C29 122.9(4) . . ?
C33 C34 H34 121(3) . . ?
C29 C34 H34 117(3) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36C 111(3) . . ?
C32 C36 H36B 112(3) . . ?
H36C C36 H36B 108(4) . . ?
C32 C36 H36A 110(2) . . ?
H36C C36 H36A 105(4) . . ?
H36B C36 H36A 112(4) . . ?
C38 C37 C42 118.8(4) . . ?
C38 C37 P2 118.4(3) . . ?
C42 C37 P2 122.3(3) . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 118(3) . . ?
C37 C38 H38 121(3) . . ?
C40 C39 C38 120.5(6) . . ?
C40 C39 H39 122(4) . . ?
C38 C39 H39 117(4) . . ?
C39 C40 C41 120.0(5) . . ?
C39 C40 H40 124(4) . . ?
C41 C40 H40 116(4) . . ?
C40 C41 C42 120.4(5) . . ?
C40 C41 H41 128(3) . . ?
C42 C41 H41 112(3) . . ?
C41 C42 C37 119.6(5) . . ?
C41 C42 H42 121(3) . . ?
C37 C42 H42 119(3) . . ?
C48 C43 C44 118.3(4) . . ?
C48 C43 P2 119.1(3) . . ?
C44 C43 P2 122.5(3) . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 127(3) . . ?
C43 C44 H44 113(3) . . ?
C46 C45 C44 121.0(4) . . ?
C46 C45 H45 117(4) . . ?
C44 C45 H45 122(4) . . ?
C47 C46 C45 119.0(4) . . ?
C47 C46 H46 123(3) . . ?
C45 C46 H46 118(3) . . ?
C46 C47 C48 120.6(4) . . ?
C46 C47 H47 117(3) . . ?
C48 C47 H47 122(3) . . ?
C43 C48 C47 120.7(4) . . ?
C43 C48 H48 118(3) . . ?
C47 C48 H48 121(3) . . ?
CL1 C49 CL2 112.6(5) . . ?
CL1 C49 H49A 109.1 . . ?
CL2 C49 H49A 109.1 . . ?
CL1 C49 H49B 109.1 . . ?
CL2 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
CL4 C50 CL3 113.2(4) . . ?
CL4 C50 H50A 108.9 . . ?
CL3 C50 H50A 108.9 . . ?
CL4 C50 H50B 108.9 . . ?
CL3 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 P1 C13 -12.7(3) . . . . ?
C2 C1 P1 C13 169.1(3) . . . . ?
C6 C1 P1 C7 97.4(3) . . . . ?
C2 C1 P1 C7 -80.8(3) . . . . ?
C6 C1 P1 CU1 -138.0(3) . . . . ?
C2 C1 P1 CU1 43.8(3) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
P1 C1 C2 C3 178.0(3) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C10 C9 C8 C7 1.0(7) . . . . ?
C9 C8 C7 C12 1.4(6) . . . . ?
C9 C8 C7 P1 178.1(3) . . . . ?
C1 P1 C7 C12 148.7(3) . . . . ?
C13 P1 C7 C12 -104.9(3) . . . . ?
CU1 P1 C7 C12 19.7(3) . . . . ?
C1 P1 C7 C8 -28.0(3) . . . . ?
C13 P1 C7 C8 78.4(3) . . . . ?
CU1 P1 C7 C8 -157.0(3) . . . . ?
C2 C1 C6 C5 0.5(5) . . . . ?
P1 C1 C6 C5 -177.7(3) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C1 C6 C5 C4 -0.6(6) . . . . ?
C8 C9 C10 C11 -2.0(7) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C1 P1 C13 C14 88.9(3) . . . . ?
C7 P1 C13 C14 -17.1(3) . . . . ?
CU1 P1 C13 C14 -141.6(3) . . . . ?
C1 P1 C13 C18 -87.7(3) . . . . ?
C7 P1 C13 C18 166.3(3) . . . . ?
CU1 P1 C13 C18 41.8(3) . . . . ?
C10 C11 C12 C7 2.1(7) . . . . ?
C8 C7 C12 C11 -3.0(6) . . . . ?
P1 C7 C12 C11 -179.8(3) . . . . ?
C18 C13 C14 C15 1.1(5) . . . . ?
P1 C13 C14 C15 -175.4(3) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C13 C14 C15 C19 178.9(4) . . . . ?
C18 C17 C16 C15 0.2(6) . . . . ?
C18 C17 C16 C20 -178.8(4) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C19 C15 C16 C17 -179.5(4) . . . . ?
C14 C15 C16 C20 178.5(4) . . . . ?
C19 C15 C16 C20 -0.6(6) . . . . ?
C16 C17 C18 C13 0.7(5) . . . . ?
C16 C17 C18 C21 179.3(4) . . . . ?
C14 C13 C18 C17 -1.3(5) . . . . ?
P1 C13 C18 C17 175.4(3) . . . . ?
C14 C13 C18 C21 -179.9(3) . . . . ?
P1 C13 C18 C21 -3.2(4) . . . . ?
C17 C18 C21 C22 -106.6(4) . . . . ?
C13 C18 C21 C22 71.9(4) . . . . ?
C17 C18 C21 C26 75.4(4) . . . . ?
C13 C18 C21 C26 -106.1(4) . . . . ?
C26 C21 C22 C23 4.0(5) . . . . ?
C18 C21 C22 C23 -174.0(3) . . . . ?
C21 C22 C23 C24 -3.0(5) . . . . ?
C21 C22 C23 C27 174.1(4) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C27 C23 C24 C25 -177.5(4) . . . . ?
C22 C23 C24 C28 176.0(4) . . . . ?
C27 C23 C24 C28 -1.0(6) . . . . ?
C23 C24 C25 C26 3.0(6) . . . . ?
C28 C24 C25 C26 -173.5(4) . . . . ?
C24 C25 C26 C21 -2.1(5) . . . . ?
C24 C25 C26 C29 174.5(3) . . . . ?
C22 C21 C26 C25 -1.4(5) . . . . ?
C18 C21 C26 C25 176.6(3) . . . . ?
C22 C21 C26 C29 -177.9(3) . . . . ?
C18 C21 C26 C29 0.0(5) . . . . ?
C25 C26 C29 C34 104.3(4) . . . . ?
C21 C26 C29 C34 -79.3(5) . . . . ?
C25 C26 C29 C30 -73.1(5) . . . . ?
C21 C26 C29 C30 103.4(4) . . . . ?
C34 C29 C30 C31 0.8(5) . . . . ?
C26 C29 C30 C31 178.3(3) . . . . ?
C34 C29 C30 P2 -178.2(3) . . . . ?
C26 C29 C30 P2 -0.8(5) . . . . ?
C37 P2 C30 C31 23.5(4) . . . . ?
C43 P2 C30 C31 -85.1(3) . . . . ?
CU1 P2 C30 C31 145.6(3) . . . . ?
C37 P2 C30 C29 -157.5(3) . . . . ?
C43 P2 C30 C29 93.9(3) . . . . ?
CU1 P2 C30 C29 -35.4(3) . . . . ?
C29 C30 C31 C32 -1.2(6) . . . . ?
P2 C30 C31 C32 177.8(3) . . . . ?
C30 C31 C32 C33 0.4(6) . . . . ?
C30 C31 C32 C36 179.8(4) . . . . ?
C31 C32 C33 C34 0.8(6) . . . . ?
C36 C32 C33 C34 -178.6(4) . . . . ?
C31 C32 C33 C35 -179.5(4) . . . . ?
C36 C32 C33 C35 1.1(7) . . . . ?
C32 C33 C34 C29 -1.1(7) . . . . ?
C35 C33 C34 C29 179.2(4) . . . . ?
C30 C29 C34 C33 0.3(6) . . . . ?
C26 C29 C34 C33 -177.1(4) . . . . ?
C30 P2 C37 C38 61.6(3) . . . . ?
C43 P2 C37 C38 169.1(3) . . . . ?
CU1 P2 C37 C38 -64.1(3) . . . . ?
C30 P2 C37 C42 -126.0(3) . . . . ?
C43 P2 C37 C42 -18.6(4) . . . . ?
CU1 P2 C37 C42 108.2(3) . . . . ?
C42 C37 C38 C39 -1.1(6) . . . . ?
P2 C37 C38 C39 171.5(3) . . . . ?
C37 C38 C39 C40 -0.6(7) . . . . ?
C38 C39 C40 C41 1.8(8) . . . . ?
C39 C40 C41 C42 -1.3(8) . . . . ?
C40 C41 C42 C37 -0.4(8) . . . . ?
C38 C37 C42 C41 1.6(6) . . . . ?
P2 C37 C42 C41 -170.7(4) . . . . ?
C30 P2 C43 C48 -151.1(3) . . . . ?
C37 P2 C43 C48 100.8(3) . . . . ?
CU1 P2 C43 C48 -22.1(3) . . . . ?
C30 P2 C43 C44 26.6(4) . . . . ?
C37 P2 C43 C44 -81.5(4) . . . . ?
CU1 P2 C43 C44 155.6(3) . . . . ?
C48 C43 C44 C45 -0.8(7) . . . . ?
P2 C43 C44 C45 -178.5(4) . . . . ?
C43 C44 C45 C46 1.4(8) . . . . ?
C44 C45 C46 C47 -1.5(8) . . . . ?
C45 C46 C47 C48 1.0(8) . . . . ?
C44 C43 C48 C47 0.3(6) . . . . ?
P2 C43 C48 C47 178.1(4) . . . . ?
C46 C47 C48 C43 -0.5(7) . . . . ?

_refine_diff_density_max         1.338
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.099

