# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1484959'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H66 Ag2 O2 P6, 2(C F3 O3 S), 2(C4 H10 O)'
_chemical_formula_sum            'C94 H86 Ag2 F6 O10 P6 S2'
_chemical_formula_weight         1955.31

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1014(7)
_cell_length_b                   13.3900(7)
_cell_length_c                   23.1422(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.235(2)
_cell_angle_gamma                90
_cell_volume                     4285.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      29.28

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.019
_exptl_absorpt_coefficient_mu    0.691
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           ?


_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            40813
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.568
_diffrn_reflns_theta_max         29.308
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             11331
_reflns_number_gt                7612
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0598P)²+0.2365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11331
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.003
_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
C1 C 1.1212(2) 1.1998(2) 0.98104(13) 0.0237(7) Uani 1 1 d . . . . .
C2 C 1.1790(2) 1.1386(2) 1.02262(13) 0.0249(7) Uani 1 1 d . . . . .
H2 H 1.1713 1.0681 1.0206 0.030 Uiso 1 1 calc R U . . .
C3 C 1.2477(3) 1.1811(3) 1.06676(14) 0.0334(8) Uani 1 1 d . . . . .
H3 H 1.2877 1.1397 1.0947 0.040 Uiso 1 1 calc R U . . .
C4 C 1.2582(3) 1.2828(3) 1.07015(16) 0.0419(10) Uani 1 1 d . . . . .
H4 H 1.3048 1.3114 1.1009 0.050 Uiso 1 1 calc R U . . .
C5 C 1.2017(3) 1.3443(3) 1.02934(17) 0.0422(10) Uani 1 1 d . . . . .
H5 H 1.2096 1.4147 1.0321 0.051 Uiso 1 1 calc R U . . .
C6 C 1.1339(3) 1.3032(3) 0.98456(15) 0.0309(8) Uani 1 1 d . . . . .
H6 H 1.0959 1.3454 0.9561 0.037 Uiso 1 1 calc R U . . .
C7 C 1.1008(2) 1.1078(2) 0.86718(13) 0.0195(6) Uani 1 1 d . . . . .
C8 C 1.1799(2) 1.1673(3) 0.86118(15) 0.0273(7) Uani 1 1 d . . . . .
H8 H 1.1915 1.2274 0.8832 0.033 Uiso 1 1 calc R U . . .
C9 C 1.2415(3) 1.1410(3) 0.82406(16) 0.0333(8) Uani 1 1 d . . . . .
H9 H 1.2940 1.1833 0.8202 0.040 Uiso 1 1 calc R U . . .
C10 C 1.2265(2) 1.0530(3) 0.79257(15) 0.0315(8) Uani 1 1 d . . . . .
H10 H 1.2700 1.0330 0.7682 0.038 Uiso 1 1 calc R U . . .
C11 C 1.1475(2) 0.9942(3) 0.79672(14) 0.0255(7) Uani 1 1 d . . . . .
H11 H 1.1371 0.9344 0.7743 0.031 Uiso 1 1 calc R U . . .
C12 C 1.0823(2) 1.0195(2) 0.83282(13) 0.0196(6) Uani 1 1 d . . . . .
C13 C 0.9873(2) 0.8418(2) 0.77948(13) 0.0216(7) Uani 1 1 d . . . . .
C14 C 1.0392(2) 0.7562(2) 0.79819(15) 0.0279(8) Uani 1 1 d . . . . .
H14 H 1.0682 0.7486 0.8386 0.033 Uiso 1 1 calc R U . . .
C15 C 1.0494(3) 0.6811(3) 0.75838(15) 0.0301(8) Uani 1 1 d . . . . .
H15 H 1.0863 0.6232 0.7716 0.036 Uiso 1 1 calc R U . . .
C16 C 1.0064(2) 0.6903(3) 0.69991(15) 0.0285(8) Uani 1 1 d . . . . .
H16 H 1.0137 0.6391 0.6727 0.034 Uiso 1 1 calc R U . . .
C17 C 0.9528(3) 0.7741(3) 0.68124(15) 0.0351(9) Uani 1 1 d . . . . .
H17 H 0.9219 0.7801 0.6411 0.042 Uiso 1 1 calc R U . . .
C18 C 0.9435(3) 0.8496(3) 0.72022(15) 0.0291(8) Uani 1 1 d . . . . .
H18 H 0.9068 0.9074 0.7066 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8770(2) 1.0156(2) 0.79822(12) 0.0180(6) Uani 1 1 d . . . . .
C20 C 0.8896(2) 1.0924(2) 0.75993(13) 0.0226(7) Uani 1 1 d . . . . .
H20 H 0.9521 1.1057 0.7522 0.027 Uiso 1 1 calc R U . . .
C21 C 0.8115(2) 1.1497(2) 0.73303(14) 0.0263(7) Uani 1 1 d . . . . .
H21 H 0.8207 1.2026 0.7073 0.032 Uiso 1 1 calc R U . . .
C22 C 0.7202(2) 1.1301(2) 0.74355(14) 0.0259(7) Uani 1 1 d . . . . .
H22 H 0.6668 1.1699 0.7254 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7063(2) 1.0521(2) 0.78065(14) 0.0244(7) Uani 1 1 d . . . . .
H23 H 0.6432 1.0375 0.7871 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7849(2) 0.9956(2) 0.80840(13) 0.0220(7) Uani 1 1 d . . . . .
H24 H 0.7756 0.9432 0.8344 0.026 Uiso 1 1 calc R U . . .
C25 C 1.2286(2) 0.8517(2) 1.00821(13) 0.0196(6) Uani 1 1 d . . . . .
C26 C 1.2777(2) 0.8769(2) 1.06463(13) 0.0227(7) Uani 1 1 d . . . . .
H26 H 1.2582 0.8495 1.0984 0.027 Uiso 1 1 calc R U . . .
C27 C 1.3553(2) 0.9425(2) 1.07093(15) 0.0278(7) Uani 1 1 d . . . . .
H27 H 1.3886 0.9602 1.1093 0.033 Uiso 1 1 calc R U . . .
C28 C 1.3845(2) 0.9819(3) 1.02268(15) 0.0291(8) Uani 1 1 d . . . . .
H28 H 1.4378 1.0266 1.0278 0.035 Uiso 1 1 calc R U . . .
C29 C 1.3367(2) 0.9569(2) 0.96633(15) 0.0293(8) Uani 1 1 d . . . . .
H29 H 1.3576 0.9836 0.9329 0.035 Uiso 1 1 calc R U . . .
C30 C 1.2586(2) 0.8931(2) 0.95932(14) 0.0250(7) Uani 1 1 d . . . . .
H30 H 1.2248 0.8771 0.9208 0.030 Uiso 1 1 calc R U . . .
C31 C 1.1153(2) 0.7227(2) 1.06880(13) 0.0198(6) Uani 1 1 d . . . . .
C32 C 1.0498(2) 0.7568(2) 1.10363(13) 0.0190(6) Uani 1 1 d . . . . .
C33 C 1.0502(2) 0.7122(2) 1.15831(13) 0.0225(7) Uani 1 1 d . . . . .
H33 H 1.0054 0.7339 1.1815 0.027 Uiso 1 1 calc R U . . .
C34 C 1.1151(2) 0.6366(2) 1.17905(14) 0.0259(7) Uani 1 1 d . . . . .
H34 H 1.1155 0.6075 1.2165 0.031 Uiso 1 1 calc R U . . .
C35 C 1.1792(2) 0.6037(2) 1.14523(15) 0.0256(7) Uani 1 1 d . . . . .
H35 H 1.2236 0.5519 1.1595 0.031 Uiso 1 1 calc R U . . .
C36 C 1.1791(2) 0.6462(2) 1.09012(14) 0.0248(7) Uani 1 1 d . . . . .
H36 H 1.2231 0.6225 1.0670 0.030 Uiso 1 1 calc R U . . .
C37 C 1.1472(3) 0.6666(2) 0.95434(14) 0.0262(7) Uani 1 1 d . . . . .
C38 C 1.0688(3) 0.6055(3) 0.93037(18) 0.0423(10) Uani 1 1 d . . . . .
H38 H 1.0068 0.6183 0.9391 0.051 Uiso 1 1 calc R U . . .
C39 C 1.0813(4) 0.5272(3) 0.89434(19) 0.0574(14) Uani 1 1 d . . . . .
H39 H 1.0279 0.4853 0.8790 0.069 Uiso 1 1 calc R U . . .
C40 C 1.1676(5) 0.5088(3) 0.88032(19) 0.0627(15) Uani 1 1 d . . . . .
H40 H 1.1746 0.4552 0.8546 0.075 Uiso 1 1 calc R U . . .
C41 C 1.2450(4) 0.5670(3) 0.9029(2) 0.0668(15) Uani 1 1 d . . . . .
H41 H 1.3060 0.5536 0.8930 0.080 Uiso 1 1 calc R U . . .
C42 C 1.2356(3) 0.6469(3) 0.94085(19) 0.0465(11) Uani 1 1 d . . . . .
H42 H 1.2900 0.6868 0.9569 0.056 Uiso 1 1 calc R U . . .
C43 C 0.4040(3) 0.7750(3) 0.83139(18) 0.0387(9) Uani 1 1 d . . . . .
C44 C 0.0719(5) 0.7293(4) 0.5375(3) 0.0871(19) Uani 1 1 d . . . . .
H44A H 0.1327 0.6919 0.5427 0.131 Uiso 1 1 calc R U . . .
H44B H 0.0247 0.6917 0.5548 0.131 Uiso 1 1 calc R U . . .
H44C H 0.0467 0.7393 0.4953 0.131 Uiso 1 1 calc R U . . .
C45 C 0.0892(7) 0.8265(6) 0.5666(5) 0.169(5) Uani 1 1 d . . . . .
H45A H 0.1137 0.8186 0.6095 0.203 Uiso 1 1 calc R U . . .
H45B H 0.1358 0.8666 0.5495 0.203 Uiso 1 1 calc R U . . .
C46 C 0.0072(5) 0.9618(7) 0.5798(4) 0.139(4) Uani 1 1 d . . . . .
H46A H 0.0453 1.0031 0.5571 0.167 Uiso 1 1 calc R U . . .
H46B H 0.0456 0.9545 0.6202 0.167 Uiso 1 1 calc R U . . .
C47 C -0.0815(5) 1.0141(5) 0.5830(3) 0.111(2) Uani 1 1 d . . . . .
H47A H -0.0660 1.0793 0.6016 0.166 Uiso 1 1 calc R U . . .
H47B H -0.1194 1.0235 0.5431 0.166 Uiso 1 1 calc R U . . .
H47C H -0.1190 0.9748 0.6063 0.166 Uiso 1 1 calc R U . . .
O1 O 0.98273(16) 1.05761(16) 0.94466(9) 0.0233(5) Uani 1 1 d . . . . .
O2 O 0.4211(2) 0.8934(2) 0.74751(11) 0.0504(8) Uani 1 1 d . . . . .
O3 O 0.56576(17) 0.8486(2) 0.81762(11) 0.0392(6) Uani 1 1 d . . . . .
O4 O 0.44736(18) 0.95971(17) 0.84626(12) 0.0379(6) Uani 1 1 d . . . . .
O5 O -0.0058(4) 0.8717(4) 0.5550(2) 0.120(2) Uani 1 1 d . . . . .
F1 F 0.4340(2) 0.75596(19) 0.88830(11) 0.0636(7) Uani 1 1 d . . . . .
F2 F 0.30873(17) 0.79126(18) 0.82292(12) 0.0584(7) Uani 1 1 d . . . . .
F3 F 0.4177(2) 0.69268(17) 0.80163(13) 0.0692(8) Uani 1 1 d . . . . .
P2 P 1.03329(6) 1.14339(6) 0.92287(3) 0.01881(17) Uani 1 1 d . . . . .
P1 P 0.97768(6) 0.93790(6) 0.83391(3) 0.01873(17) Uani 1 1 d . . . . .
P3 P 1.11998(6) 0.77512(6) 0.99570(3) 0.01928(17) Uani 1 1 d . . . . .
S1 S 0.46706(6) 0.88120(6) 0.80798(4) 0.02707(19) Uani 1 1 d . . . . .
Ag1 Ag 0.99503(2) 0.87559(2) 0.93494(2) 0.02083(7) 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
C1 C6 1.397(5) . ?
C1 C2 1.399(4) . ?
C1 P2 1.808(3) . ?
C2 C3 1.386(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.400(4) . ?
C7 C12 1.420(4) . ?
C7 P2 1.809(3) . ?
C8 C9 1.381(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(4) . ?
C11 H11 0.9500 . ?
C12 P1 1.840(3) . ?
C13 C14 1.384(4) . ?
C13 C18 1.394(4) . ?
C13 P1 1.824(3) . ?
C14 C15 1.390(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.391(4) . ?
C19 C20 1.391(4) . ?
C19 P1 1.823(3) . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.395(4) . ?
C25 C30 1.397(4) . ?
C25 P3 1.819(3) . ?
C26 C27 1.388(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.369(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.389(4) . ?
C31 C32 1.414(4) . ?
C31 P3 1.844(3) . ?
C32 C33 1.398(4) . ?
C32 P2 1.805(3) 3_777 ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.368(5) . ?
C37 C38 1.400(5) . ?
C37 P3 1.822(3) . ?
C38 C39 1.372(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.342(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.360(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.406(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 F1 1.327(4) . ?
C43 F3 1.333(4) . ?
C43 F2 1.337(4) . ?
C43 S1 1.815(4) . ?
C44 C45 1.464(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O5 1.446(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O5 1.334(11) . ?
C46 C47 1.447(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O1 P2 1.491(2) . ?
O1 Ag1 2.457(2) . ?
O2 S1 1.432(3) . ?
O3 S1 1.434(3) . ?
O4 S1 1.436(3) . ?
P2 C32 1.805(3) 3_777 ?
P1 Ag1 2.4494(8) . ?
P3 Ag1 2.4343(8) . ?

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
C6 C1 C2 119.3(3) . . ?
C6 C1 P2 121.3(2) . . ?
C2 C1 P2 119.4(2) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 118.7(3) . . ?
C8 C7 P2 117.4(2) . . ?
C12 C7 P2 123.7(2) . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 122.3(3) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C7 117.8(3) . . ?
C11 C12 P1 119.1(2) . . ?
C7 C12 P1 123.1(2) . . ?
C14 C13 C18 118.4(3) . . ?
C14 C13 P1 118.3(2) . . ?
C18 C13 P1 123.3(2) . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C24 C19 C20 119.3(3) . . ?
C24 C19 P1 118.9(2) . . ?
C20 C19 P1 121.7(2) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.2(3) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C30 119.3(3) . . ?
C26 C25 P3 122.3(2) . . ?
C30 C25 P3 118.2(2) . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C25 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C36 C31 C32 119.0(3) . . ?
C36 C31 P3 118.0(2) . . ?
C32 C31 P3 123.0(2) . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 P2 120.7(2) . 3_777 ?
C31 C32 P2 119.9(2) . 3_777 ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.7(3) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C42 C37 C38 118.8(3) . . ?
C42 C37 P3 124.6(3) . . ?
C38 C37 P3 116.3(3) . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 120.0(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.7(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 119.3(4) . . ?
C37 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
F1 C43 F3 107.7(3) . . ?
F1 C43 F2 107.1(3) . . ?
F3 C43 F2 107.5(3) . . ?
F1 C43 S1 111.5(3) . . ?
F3 C43 S1 111.4(3) . . ?
F2 C43 S1 111.4(3) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O5 C45 C44 102.8(8) . . ?
O5 C45 H45A 111.2 . . ?
C44 C45 H45A 111.2 . . ?
O5 C45 H45B 111.2 . . ?
C44 C45 H45B 111.2 . . ?
H45A C45 H45B 109.1 . . ?
O5 C46 C47 114.3(8) . . ?
O5 C46 H46A 108.7 . . ?
C47 C46 H46A 108.7 . . ?
O5 C46 H46B 108.7 . . ?
C47 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
P2 O1 Ag1 133.36(13) . . ?
C46 O5 C45 104.7(7) . . ?
O1 P2 C32 111.35(14) . 3_777 ?
O1 P2 C1 111.93(14) . . ?
C32 P2 C1 104.44(14) 3_777 . ?
O1 P2 C7 112.98(14) . . ?
C32 P2 C7 110.50(14) 3_777 . ?
C1 P2 C7 105.15(15) . . ?
C19 P1 C13 104.24(14) . . ?
C19 P1 C12 102.13(14) . . ?
C13 P1 C12 103.96(14) . . ?
C19 P1 Ag1 123.45(10) . . ?
C13 P1 Ag1 114.33(10) . . ?
C12 P1 Ag1 106.51(9) . . ?
C25 P3 C37 106.04(15) . . ?
C25 P3 C31 104.35(14) . . ?
C37 P3 C31 103.15(14) . . ?
C25 P3 Ag1 105.82(10) . . ?
C37 P3 Ag1 109.89(11) . . ?
C31 P3 Ag1 126.08(10) . . ?
O2 S1 O3 115.30(16) . . ?
O2 S1 O4 114.44(17) . . ?
O3 S1 O4 115.18(16) . . ?
O2 S1 C43 103.09(18) . . ?
O3 S1 C43 103.43(17) . . ?
O4 S1 C43 102.97(17) . . ?
P3 Ag1 P1 131.77(3) . . ?
P3 Ag1 O1 123.46(5) . . ?
P1 Ag1 O1 75.74(5) . . ?

_refine_diff_density_max         1.273
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.103

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1484960'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H68 Cu2 O2 P6, 2(F6 P), 2(C3 H6 O)'
_chemical_formula_sum            'C90 H78 Cu2 F12 O4 P8'
_chemical_formula_weight         1826.36

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.4125(6)
_cell_length_b                   13.7925(11)
_cell_length_c                   13.9044(6)
_cell_angle_alpha                97.099(3)
_cell_angle_beta                 113.456(2)
_cell_angle_gamma                109.776(3)
_cell_volume                     2118.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      32.97
_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.730
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            39128
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.806
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9187
_reflns_number_gt                7606
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0568P)²+3.3671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9187
_refine_ls_number_parameters     500
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.051
_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
C1 C 0.8103(2) 0.2648(2) 0.8493(2) 0.0214(5) Uani 1 1 d . . . . .
C2 C 0.8445(3) 0.1993(3) 0.9125(2) 0.0265(6) Uani 1 1 d . . . . .
H2 H 0.7861 0.1314 0.9034 0.032 Uiso 1 1 calc R U . . .
C3 C 0.9639(3) 0.2338(3) 0.9885(2) 0.0377(8) Uani 1 1 d . . . . .
H3 H 0.9868 0.1898 1.0324 0.045 Uiso 1 1 calc R U . . .
C4 C 1.0499(3) 0.3315(3) 1.0010(3) 0.0453(9) Uani 1 1 d . . . . .
H4 H 1.1317 0.3543 1.0530 0.054 Uiso 1 1 calc R U . . .
C5 C 1.0173(3) 0.3957(3) 0.9385(3) 0.0434(9) Uani 1 1 d . . . . .
H5 H 1.0767 0.4626 0.9467 0.052 Uiso 1 1 calc R U . . .
C6 C 0.8970(3) 0.3632(2) 0.8626(3) 0.0313(7) Uani 1 1 d . . . . .
H6 H 0.8746 0.4084 0.8202 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6373(2) 0.3269(2) 0.7031(2) 0.0191(5) Uani 1 1 d . . . . .
C8 C 0.6431(3) 0.4102(2) 0.7759(2) 0.0272(6) Uani 1 1 d . . . . .
H8 H 0.6548 0.4062 0.8471 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6318(3) 0.4992(2) 0.7440(3) 0.0315(7) Uani 1 1 d . . . . .
H9 H 0.6353 0.5560 0.7934 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6154(3) 0.5054(2) 0.6410(3) 0.0312(7) Uani 1 1 d . . . . .
H10 H 0.6087 0.5669 0.6201 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6087(3) 0.4228(3) 0.5677(3) 0.0326(7) Uani 1 1 d . . . . .
H11 H 0.5969 0.4270 0.4966 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6194(3) 0.3334(2) 0.5993(2) 0.0252(6) Uani 1 1 d . . . . .
H12 H 0.6144 0.2763 0.5492 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5661(2) 0.1599(2) 0.8084(2) 0.0165(5) Uani 1 1 d . . . . .
C14 C 0.4523(2) 0.0700(2) 0.75324(19) 0.0155(5) Uani 1 1 d . . . . .
C15 C 0.3938(2) 0.0292(2) 0.8127(2) 0.0202(5) Uani 1 1 d . . . . .
H15 H 0.3189 -0.0326 0.7764 0.024 Uiso 1 1 calc R U . . .
C16 C 0.4444(3) 0.0785(2) 0.9252(2) 0.0248(6) Uani 1 1 d . . . . .
H16 H 0.4044 0.0496 0.9652 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5520(3) 0.1689(2) 0.9781(2) 0.0247(6) Uani 1 1 d . . . . .
H17 H 0.5847 0.2045 1.0539 0.030 Uiso 1 1 calc R U . . .
C18 C 0.6133(2) 0.2084(2) 0.9204(2) 0.0207(5) Uani 1 1 d . . . . .
H18 H 0.6887 0.2696 0.9581 0.025 Uiso 1 1 calc R U . . .
C19 C 0.3384(2) 0.12610(19) 0.5618(2) 0.0150(5) Uani 1 1 d . . . . .
C20 C 0.3521(2) 0.2092(2) 0.6413(2) 0.0185(5) Uani 1 1 d . . . . .
H20 H 0.3777 0.2060 0.7147 0.022 Uiso 1 1 calc R U . . .
C21 C 0.3295(2) 0.2962(2) 0.6163(2) 0.0206(5) Uani 1 1 d . . . . .
H21 H 0.3379 0.3509 0.6715 0.025 Uiso 1 1 calc R U . . .
C25 C 0.2249(2) -0.0918(2) 0.5661(2) 0.0165(5) Uani 1 1 d . . . . .
C26 C 0.2115(2) -0.1983(2) 0.5452(2) 0.0212(5) Uani 1 1 d . . . . .
H26 H 0.2785 -0.2130 0.5543 0.025 Uiso 1 1 calc R U . . .
C27 C 0.1005(3) -0.2829(2) 0.5112(2) 0.0262(6) Uani 1 1 d . . . . .
H27 H 0.0912 -0.3554 0.4957 0.031 Uiso 1 1 calc R U . . .
C28 C 0.0032(3) -0.2614(2) 0.4998(2) 0.0260(6) Uani 1 1 d . . . . .
H28 H -0.0728 -0.3192 0.4765 0.031 Uiso 1 1 calc R U . . .
C29 C 0.0165(2) -0.1558(2) 0.5224(2) 0.0234(6) Uani 1 1 d . . . . .
H29 H -0.0501 -0.1414 0.5156 0.028 Uiso 1 1 calc R U . . .
C30 C 0.1265(2) -0.0709(2) 0.5549(2) 0.0188(5) Uani 1 1 d . . . . .
H30 H 0.1350 0.0013 0.5696 0.023 Uiso 1 1 calc R U . . .
C31 C 0.9040(2) 0.0585(2) 0.70876(19) 0.0162(5) Uani 1 1 d . . . . .
C32 C 0.9490(2) 0.1695(2) 0.7237(2) 0.0202(5) Uani 1 1 d . . . . .
H32 H 0.8959 0.2036 0.7093 0.024 Uiso 1 1 calc R U . . .
C33 C 1.0698(3) 0.2308(2) 0.7594(2) 0.0266(6) Uani 1 1 d . . . . .
H33 H 1.0993 0.3062 0.7688 0.032 Uiso 1 1 calc R U . . .
C34 C 1.1474(3) 0.1815(3) 0.7811(2) 0.0294(6) Uani 1 1 d . . . . .
H34 H 1.2305 0.2233 0.8062 0.035 Uiso 1 1 calc R U . . .
C35 C 1.1042(2) 0.0719(3) 0.7664(2) 0.0272(6) Uani 1 1 d . . . . .
H35 H 1.1582 0.0388 0.7818 0.033 Uiso 1 1 calc R U . . .
C36 C 0.9829(2) 0.0092(2) 0.7295(2) 0.0214(5) Uani 1 1 d . . . . .
H36 H 0.9538 -0.0665 0.7184 0.026 Uiso 1 1 calc R U . . .
C37 C 0.7030(2) -0.13052(19) 0.5477(2) 0.0142(5) Uani 1 1 d . . . . .
C38 C 0.7213(2) -0.2207(2) 0.5705(2) 0.0179(5) Uani 1 1 d . . . . .
H38 H 0.7452 -0.2261 0.6431 0.021 Uiso 1 1 calc R U . . .
C39 C 0.2946(2) 0.3026(2) 0.5106(2) 0.0205(5) Uani 1 1 d . . . . .
H39 H 0.2815 0.3632 0.4933 0.025 Uiso 1 1 calc R U . . .
C43 C 0.7296(2) -0.0795(2) 0.7652(2) 0.0175(5) Uani 1 1 d . . . . .
C44 C 0.8256(3) -0.0712(2) 0.8604(2) 0.0259(6) Uani 1 1 d . . . . .
H44 H 0.9056 -0.0328 0.8734 0.031 Uiso 1 1 calc R U . . .
C45 C 0.8042(3) -0.1194(3) 0.9370(2) 0.0318(7) Uani 1 1 d . . . . .
H45 H 0.8699 -0.1135 1.0022 0.038 Uiso 1 1 calc R U . . .
C46 C 0.6891(3) -0.1752(3) 0.9189(3) 0.0347(7) Uani 1 1 d . . . . .
H46 H 0.6753 -0.2085 0.9711 0.042 Uiso 1 1 calc R U . . .
C47 C 0.5932(3) -0.1832(3) 0.8247(3) 0.0416(8) Uani 1 1 d . . . . .
H47 H 0.5134 -0.2219 0.8122 0.050 Uiso 1 1 calc R U . . .
C48 C 0.6133(3) -0.1348(3) 0.7487(2) 0.0306(6) Uani 1 1 d . . . . .
H48 H 0.5471 -0.1394 0.6847 0.037 Uiso 1 1 calc R U . . .
O4 O 0.0767(2) 0.2542(2) 0.2538(2) 0.0460(6) Uani 1 1 d . . . . .
C51 C 0.0054(3) 0.2910(3) 0.2476(3) 0.0445(5) Uani 1 1 d . . . . .
C52 C -0.1261(3) 0.2197(3) 0.2004(3) 0.0445(5) Uani 1 1 d . . . . .
H52A H -0.1690 0.2644 0.2025 0.067 Uiso 1 1 calc R U . . .
H52B H -0.1575 0.1781 0.1242 0.067 Uiso 1 1 calc R U . . .
H52C H -0.1376 0.1702 0.2438 0.067 Uiso 1 1 calc R U . . .
O1 O 0.56500(15) 0.02842(14) 0.44179(14) 0.0150(3) Uani 1 1 d . . . . .
C53 C 0.0450(3) 0.4097(3) 0.2881(3) 0.0445(5) Uani 1 1 d . . . . .
H53A H -0.0249 0.4244 0.2763 0.067 Uiso 1 1 calc R U . . .
H53B H 0.1022 0.4365 0.3667 0.067 Uiso 1 1 calc R U . . .
H53C H 0.0838 0.4463 0.2479 0.067 Uiso 1 1 calc R U . . .
F1 F 0.7632(3) 0.5583(3) 0.2712(3) 0.0439(3) Uani 0.783(5) 1 d . . P A 1
F2 F 0.8628(3) 0.4689(3) 0.3624(3) 0.0439(3) Uani 0.783(5) 1 d . . P A 1
F3 F 0.7744(3) 0.4225(3) 0.1750(3) 0.0439(3) Uani 0.783(5) 1 d . . P A 1
F4 F 0.5950(3) 0.3937(2) 0.1667(3) 0.0439(3) Uani 0.783(5) 1 d . . P A 1
F5 F 0.7035(3) 0.3147(3) 0.2641(3) 0.0439(3) Uani 0.783(5) 1 d . . P A 1
F6 F 0.6839(3) 0.4516(2) 0.3530(3) 0.0439(3) Uani 0.783(5) 1 d . . P A 1
F1A F 0.7416(12) 0.5547(12) 0.2474(11) 0.0439(3) Uani 0.217(5) 1 d . U P A 2
F2A F 0.8700(12) 0.4921(9) 0.3482(11) 0.0439(3) Uani 0.217(5) 1 d . U P A 2
F3A F 0.7433(11) 0.3941(9) 0.1704(11) 0.0439(3) Uani 0.217(5) 1 d . U P A 2
F4A F 0.5968(10) 0.4165(9) 0.2026(10) 0.0439(3) Uani 0.217(5) 1 d . U P A 2
F5A F 0.6885(11) 0.3156(10) 0.2885(10) 0.0439(3) Uani 0.217(5) 1 d . U P A 2
F6A F 0.7384(11) 0.4847(9) 0.3987(10) 0.0439(3) Uani 0.217(5) 1 d . U P A 2
P1 P 0.74375(6) -0.01688(5) 0.66068(5) 0.01383(13) Uani 1 1 d . . . . .
P2 P 0.36817(5) 0.01512(5) 0.60474(5) 0.01305(13) Uani 1 1 d . . . . .
P3 P 0.65609(6) 0.20913(5) 0.73818(5) 0.01625(14) Uani 1 1 d . . . . .
P4 P 0.72974(8) 0.43682(7) 0.26852(8) 0.0357(2) Uani 1 1 d . . . . .
Cu1 Cu 0.62624(3) 0.07036(2) 0.61376(2) 0.01510(9) 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
C1 C6 1.388(4) . ?
C1 C2 1.399(4) . ?
C1 P3 1.829(3) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.385(4) . ?
C7 C8 1.392(4) . ?
C7 P3 1.820(3) . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.394(3) . ?
C13 C14 1.417(4) . ?
C13 P3 1.849(3) . ?
C14 C15 1.396(4) . ?
C14 P2 1.814(2) . ?
C15 C16 1.395(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.398(3) . ?
C19 C37 1.415(3) 2_656 ?
C19 P2 1.819(2) . ?
C20 C21 1.385(4) . ?
C20 H20 0.9500 . ?
C21 C39 1.378(4) . ?
C21 H21 0.9500 . ?
C25 C26 1.397(4) . ?
C25 C30 1.399(3) . ?
C25 P2 1.794(3) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.396(4) . ?
C31 C36 1.400(4) . ?
C31 P1 1.822(3) . ?
C32 C33 1.385(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.397(3) . ?
C37 C19 1.415(3) 2_656 ?
C37 P1 1.831(2) . ?
C38 C39 1.387(4) 2_656 ?
C38 H38 0.9500 . ?
C39 C38 1.387(4) 2_656 ?
C39 H39 0.9500 . ?
C43 C44 1.389(4) . ?
C43 C48 1.391(4) . ?
C43 P1 1.820(3) . ?
C44 C45 1.396(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
O4 C51 1.206(4) . ?
C51 C53 1.492(5) . ?
C51 C52 1.501(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O1 P2 1.5208(17) 2_656 ?
O1 Cu1 2.1213(17) . ?
O1 Cu1 2.1976(17) 2_656 ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
F1 P4 1.573(4) . ?
F2 P4 1.598(4) . ?
F3 P4 1.651(4) . ?
F4 P4 1.629(3) . ?
F5 P4 1.588(3) . ?
F6 P4 1.548(3) . ?
F1A P4 1.654(15) . ?
F2A P4 1.584(13) . ?
F3A P4 1.521(13) . ?
F4A P4 1.548(11) . ?
F5A P4 1.670(12) . ?
F6A P4 1.792(11) . ?
P1 Cu1 2.2397(7) . ?
P2 O1 1.5208(17) 2_656 ?
P3 Cu1 2.2199(7) . ?
Cu1 O1 2.1976(17) 2_656 ?

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
C6 C1 C2 119.4(3) . . ?
C6 C1 P3 121.8(2) . . ?
C2 C1 P3 118.2(2) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C12 C7 C8 119.5(2) . . ?
C12 C7 P3 117.2(2) . . ?
C8 C7 P3 123.3(2) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C7 C12 C11 120.7(3) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C18 C13 C14 118.3(2) . . ?
C18 C13 P3 119.6(2) . . ?
C14 C13 P3 121.99(18) . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 P2 117.1(2) . . ?
C13 C14 P2 122.81(18) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 121.4(3) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C37 118.4(2) . 2_656 ?
C20 C19 P2 117.52(18) . . ?
C37 C19 P2 123.99(18) 2_656 . ?
C21 C20 C19 121.8(2) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C39 C21 C20 119.5(2) . . ?
C39 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C26 C25 C30 119.5(2) . . ?
C26 C25 P2 118.94(19) . . ?
C30 C25 P2 121.60(19) . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 119.9(2) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C32 C31 C36 118.9(2) . . ?
C32 C31 P1 118.44(19) . . ?
C36 C31 P1 122.6(2) . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.9(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 119.4(3) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C38 C37 C19 118.8(2) . 2_656 ?
C38 C37 P1 119.50(18) . . ?
C19 C37 P1 121.54(18) 2_656 . ?
C39 C38 C37 121.3(2) 2_656 . ?
C39 C38 H38 119.4 2_656 . ?
C37 C38 H38 119.4 . . ?
C21 C39 C38 120.0(2) . 2_656 ?
C21 C39 H39 120.0 . . ?
C38 C39 H39 120.0 2_656 . ?
C44 C43 C48 119.1(2) . . ?
C44 C43 P1 124.7(2) . . ?
C48 C43 P1 116.1(2) . . ?
C43 C44 C45 119.8(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 119.9(3) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 120.5(3) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
O4 C51 C53 121.1(3) . . ?
O4 C51 C52 121.6(4) . . ?
C53 C51 C52 117.3(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
P2 O1 Cu1 119.42(10) 2_656 . ?
P2 O1 Cu1 119.39(10) 2_656 2_656 ?
Cu1 O1 Cu1 98.76(7) . 2_656 ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C43 P1 C31 106.59(12) . . ?
C43 P1 C37 103.46(11) . . ?
C31 P1 C37 102.16(11) . . ?
C43 P1 Cu1 111.51(8) . . ?
C31 P1 Cu1 118.23(8) . . ?
C37 P1 Cu1 113.47(8) . . ?
O1 P2 C25 109.10(11) 2_656 . ?
O1 P2 C14 111.52(10) 2_656 . ?
C25 P2 C14 109.61(11) . . ?
O1 P2 C19 116.80(10) 2_656 . ?
C25 P2 C19 106.42(11) . . ?
C14 P2 C19 103.06(11) . . ?
C7 P3 C1 103.99(13) . . ?
C7 P3 C13 108.03(11) . . ?
C1 P3 C13 102.72(12) . . ?
C7 P3 Cu1 121.76(9) . . ?
C1 P3 Cu1 109.10(8) . . ?
C13 P3 Cu1 109.51(8) . . ?
F3A P4 F4A 96.5(6) . . ?
F6 P4 F1 90.4(2) . . ?
F3A P4 F2A 93.3(7) . . ?
F4A P4 F2A 163.3(7) . . ?
F6 P4 F5 92.99(15) . . ?
F1 P4 F5 176.0(2) . . ?
F6 P4 F2 92.70(18) . . ?
F1 P4 F2 90.45(16) . . ?
F5 P4 F2 87.33(17) . . ?
F6 P4 F4 91.18(16) . . ?
F1 P4 F4 93.80(17) . . ?
F5 P4 F4 88.20(17) . . ?
F2 P4 F4 174.23(19) . . ?
F6 P4 F3 177.62(17) . . ?
F1 P4 F3 88.39(19) . . ?
F5 P4 F3 88.29(15) . . ?
F2 P4 F3 89.37(18) . . ?
F4 P4 F3 86.85(16) . . ?
F3A P4 F1A 95.4(7) . . ?
F4A P4 F1A 77.6(6) . . ?
F2A P4 F1A 88.0(6) . . ?
F3A P4 F5A 91.9(5) . . ?
F4A P4 F5A 91.0(6) . . ?
F2A P4 F5A 102.2(6) . . ?
F1A P4 F5A 167.1(7) . . ?
F3A P4 F6A 169.5(6) . . ?
F4A P4 F6A 93.6(5) . . ?
F2A P4 F6A 77.6(6) . . ?
F1A P4 F6A 89.6(6) . . ?
F5A P4 F6A 85.0(5) . . ?
O1 Cu1 O1 81.24(7) . 2_656 ?
O1 Cu1 P3 134.94(5) . . ?
O1 Cu1 P3 98.99(5) 2_656 . ?
O1 Cu1 P1 99.45(5) . . ?
O1 Cu1 P1 114.99(5) 2_656 . ?
P3 Cu1 P1 120.02(3) . . ?

_refine_diff_density_max         1.060
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1484961'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 Cl Cu O P3'
_chemical_formula_sum            'C42 H33 Cl Cu O P3'
_chemical_formula_weight         745.58

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'
O O 0.0106 0.0060 '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'

_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                   10.1924(3)
_cell_length_b                   10.6291(3)
_cell_length_c                   18.1387(5)
_cell_angle_alpha                99.7270(10)
_cell_angle_beta                 97.9310(10)
_cell_angle_gamma                111.2170(10)
_cell_volume                     1762.63(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5365
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      23.46

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    0.865
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            46876
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.167
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6576
_reflns_number_gt                4778
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0311P)²+2.1603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6576
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.003
_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
C1 C 0.0997(3) 0.6463(3) 0.40380(19) 0.0162(7) Uani 1 1 d . . . . .
C2 C -0.0487(3) 0.5794(3) 0.3752(2) 0.0190(7) Uani 1 1 d . . . . .
H2 H -0.0855 0.5387 0.3219 0.023 Uiso 1 1 calc R U . . .
C3 C -0.1423(4) 0.5722(4) 0.4239(2) 0.0237(8) Uani 1 1 d . . . . .
H3 H -0.2433 0.5276 0.4039 0.028 Uiso 1 1 calc R U . . .
C4 C -0.0895(4) 0.6298(3) 0.5021(2) 0.0222(8) Uani 1 1 d . . . . .
H4 H -0.1543 0.6257 0.5355 0.027 Uiso 1 1 calc R U . . .
C5 C 0.0570(4) 0.6929(3) 0.5308(2) 0.0213(8) Uani 1 1 d . . . . .
H5 H 0.0933 0.7305 0.5844 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1519(4) 0.7018(3) 0.48212(19) 0.0190(7) Uani 1 1 d . . . . .
H6 H 0.2529 0.7461 0.5024 0.023 Uiso 1 1 calc R U . . .
C7 C 0.3966(4) 0.7328(3) 0.39258(18) 0.0171(7) Uani 1 1 d . . . . .
C8 C 0.4930(4) 0.8684(4) 0.4033(2) 0.0251(8) Uani 1 1 d . . . . .
H8 H 0.4632 0.9326 0.3827 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6333(4) 0.9109(4) 0.4441(2) 0.0314(9) Uani 1 1 d . . . . .
H9 H 0.6993 1.0041 0.4509 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6780(4) 0.8197(4) 0.4749(2) 0.0268(8) Uani 1 1 d . . . . .
H10 H 0.7744 0.8499 0.5027 0.032 Uiso 1 1 calc R U . . .
C11 C 0.5824(4) 0.6837(4) 0.4653(2) 0.0249(8) Uani 1 1 d . . . . .
H11 H 0.6122 0.6207 0.4873 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4428(4) 0.6403(4) 0.4235(2) 0.0212(8) Uani 1 1 d . . . . .
H12 H 0.3778 0.5464 0.4157 0.025 Uiso 1 1 calc R U . . .
C13 C 0.1930(3) 0.7996(3) 0.29410(19) 0.0165(7) Uani 1 1 d . . . . .
C14 C 0.2068(3) 0.8102(3) 0.21857(19) 0.0176(7) Uani 1 1 d . . . . .
C15 C 0.2505(4) 0.7342(3) 0.06504(19) 0.0183(7) Uani 1 1 d . . . . .
C16 C 0.1152(4) 0.7004(3) 0.0193(2) 0.0242(8) Uani 1 1 d . . . . .
H16 H 0.0307 0.6549 0.0368 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1031(4) 0.7325(4) -0.0512(2) 0.0307(9) Uani 1 1 d . . . . .
H17 H 0.0106 0.7102 -0.0818 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2259(5) 0.7974(4) -0.0773(2) 0.0350(10) Uani 1 1 d . . . . .
H18 H 0.2176 0.8216 -0.1253 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3600(4) 0.8269(4) -0.0340(2) 0.0325(9) Uani 1 1 d . . . . .
H19 H 0.4439 0.8683 -0.0530 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3728(4) 0.7962(3) 0.0373(2) 0.0239(8) Uani 1 1 d . . . . .
H20 H 0.4656 0.8176 0.0673 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4373(3) 0.7205(3) 0.19752(18) 0.0164(7) Uani 1 1 d . . . . .
C22 C 0.4851(3) 0.6168(3) 0.21385(19) 0.0167(7) Uani 1 1 d . . . . .
C23 C 0.3182(3) 0.3524(3) 0.10391(19) 0.0178(7) Uani 1 1 d . . . . .
C24 C 0.2496(4) 0.2089(4) 0.0833(2) 0.0363(10) Uani 1 1 d . . . . .
H24 H 0.2323 0.1591 0.1222 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2059(5) 0.1366(4) 0.0073(2) 0.0435(11) Uani 1 1 d . . . . .
H25 H 0.1590 0.0381 -0.0052 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2294(4) 0.2053(4) -0.0498(2) 0.0356(10) Uani 1 1 d . . . . .
H26 H 0.1988 0.1555 -0.1020 0.043 Uiso 1 1 calc R U . . .
C27 C 0.2982(5) 0.3477(4) -0.0307(2) 0.0379(10) Uani 1 1 d . . . . .
H27 H 0.3152 0.3964 -0.0701 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3431(4) 0.4215(4) 0.0455(2) 0.0293(9) Uani 1 1 d . . . . .
H28 H 0.3912 0.5198 0.0577 0.035 Uiso 1 1 calc R U . . .
C29 C 0.4601(3) 0.3524(3) 0.2497(2) 0.0184(7) Uani 1 1 d . . . . .
C30 C 0.4216(4) 0.3050(3) 0.31355(19) 0.0187(7) Uani 1 1 d . . . . .
H30 H 0.3460 0.3214 0.3332 0.022 Uiso 1 1 calc R U . . .
C31 C 0.4920(4) 0.2337(3) 0.3492(2) 0.0241(8) Uani 1 1 d . . . . .
H31 H 0.4652 0.2025 0.3931 0.029 Uiso 1 1 calc R U . . .
C32 C 0.6009(4) 0.2088(3) 0.3205(2) 0.0246(8) Uani 1 1 d . . . . .
H32 H 0.6494 0.1604 0.3447 0.030 Uiso 1 1 calc R U . . .
C33 C 0.6394(4) 0.2539(4) 0.2567(2) 0.0277(9) Uani 1 1 d . . . . .
H33 H 0.7148 0.2366 0.2373 0.033 Uiso 1 1 calc R U . . .
C34 C 0.5695(4) 0.3241(4) 0.2207(2) 0.0261(8) Uani 1 1 d . . . . .
H34 H 0.5957 0.3533 0.1763 0.031 Uiso 1 1 calc R U . . .
C35 C 0.6315(4) 0.6587(4) 0.2464(2) 0.0229(8) Uani 1 1 d . . . . .
H35 H 0.6655 0.5912 0.2593 0.028 Uiso 1 1 calc R U . . .
C36 C 0.7284(4) 0.7957(4) 0.2605(2) 0.0265(8) Uani 1 1 d . . . . .
H36 H 0.8276 0.8203 0.2812 0.032 Uiso 1 1 calc R U . . .
C37 C 0.6805(4) 0.8965(4) 0.2444(2) 0.0247(8) Uani 1 1 d . . . . .
H37 H 0.7461 0.9907 0.2544 0.030 Uiso 1 1 calc R U . . .
C38 C 0.5368(4) 0.8585(3) 0.21366(19) 0.0206(8) Uani 1 1 d . . . . .
H38 H 0.5040 0.9279 0.2031 0.025 Uiso 1 1 calc R U . . .
C39 C 0.1785(4) 0.9153(3) 0.1909(2) 0.0217(8) Uani 1 1 d . . . . .
H39 H 0.1894 0.9243 0.1407 0.026 Uiso 1 1 calc R U . . .
C40 C 0.1354(4) 1.0060(3) 0.2347(2) 0.0225(8) Uani 1 1 d . . . . .
H40 H 0.1143 1.0747 0.2142 0.027 Uiso 1 1 calc R U . . .
C41 C 0.1228(4) 0.9967(3) 0.3083(2) 0.0217(8) Uani 1 1 d . . . . .
H41 H 0.0942 1.0598 0.3389 0.026 Uiso 1 1 calc R U . . .
C42 C 0.1521(3) 0.8947(3) 0.3381(2) 0.0188(7) Uani 1 1 d . . . . .
H42 H 0.1442 0.8896 0.3892 0.023 Uiso 1 1 calc R U . . .
O1 O 0.1459(2) 0.5406(2) 0.14605(13) 0.0182(5) Uani 1 1 d . . . . .
P1 P 0.21343(9) 0.65770(8) 0.33405(5) 0.01479(19) Uani 1 1 d . . . . .
P2 P 0.25190(9) 0.68664(8) 0.15603(5) 0.01565(19) Uani 1 1 d . . . . .
P3 P 0.35656(9) 0.43833(9) 0.20495(5) 0.01605(19) Uani 1 1 d . . . . .
Cl1 Cl -0.00361(8) 0.26309(8) 0.26701(5) 0.01971(19) Uani 1 1 d . . . . .
Cu1 Cu 0.16879(4) 0.45525(4) 0.25292(2) 0.01639(11) 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
C1 C6 1.389(5) . ?
C1 C2 1.394(5) . ?
C1 P1 1.820(3) . ?
C2 C3 1.378(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.382(5) . ?
C7 C12 1.397(4) . ?
C7 P1 1.827(3) . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C42 1.398(4) . ?
C13 C14 1.415(5) . ?
C13 P1 1.844(3) . ?
C14 C39 1.402(4) . ?
C14 P2 1.817(3) . ?
C15 C20 1.390(5) . ?
C15 C16 1.394(5) . ?
C15 P2 1.805(3) . ?
C16 C17 1.379(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C38 1.401(4) . ?
C21 C22 1.414(4) . ?
C21 P2 1.814(3) . ?
C22 C35 1.401(5) . ?
C22 P3 1.839(3) . ?
C23 C24 1.385(5) . ?
C23 C28 1.389(5) . ?
C23 P3 1.823(3) . ?
C24 C25 1.383(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.365(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.389(5) . ?
C29 C34 1.400(5) . ?
C29 P3 1.821(3) . ?
C30 C31 1.393(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.388(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.377(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O1 P2 1.499(2) . ?
O1 Cu1 2.293(2) . ?
P1 Cu1 2.2448(9) . ?
P3 Cu1 2.2602(9) . ?
Cl1 Cu1 2.2422(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
C6 C1 C2 119.2(3) . . ?
C6 C1 P1 124.1(3) . . ?
C2 C1 P1 116.7(3) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C12 119.0(3) . . ?
C8 C7 P1 125.2(3) . . ?
C12 C7 P1 115.7(2) . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C42 C13 C14 118.6(3) . . ?
C42 C13 P1 118.7(2) . . ?
C14 C13 P1 122.5(2) . . ?
C39 C14 C13 118.6(3) . . ?
C39 C14 P2 119.8(3) . . ?
C13 C14 P2 121.5(2) . . ?
C20 C15 C16 119.0(3) . . ?
C20 C15 P2 124.7(3) . . ?
C16 C15 P2 116.3(3) . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C38 C21 C22 119.3(3) . . ?
C38 C21 P2 116.7(2) . . ?
C22 C21 P2 123.9(2) . . ?
C35 C22 C21 117.5(3) . . ?
C35 C22 P3 120.8(2) . . ?
C21 C22 P3 121.2(2) . . ?
C24 C23 C28 117.6(3) . . ?
C24 C23 P3 117.8(3) . . ?
C28 C23 P3 124.4(3) . . ?
C25 C24 C23 121.5(4) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.0(4) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 120.9(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 120.4(3) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C34 118.4(3) . . ?
C30 C29 P3 117.6(2) . . ?
C34 C29 P3 123.8(3) . . ?
C29 C30 C31 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C36 C35 C22 122.0(3) . . ?
C36 C35 H35 119.0 . . ?
C22 C35 H35 119.0 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.1(3) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C21 122.0(3) . . ?
C37 C38 H38 119.0 . . ?
C21 C38 H38 119.0 . . ?
C40 C39 C14 121.8(3) . . ?
C40 C39 H39 119.1 . . ?
C14 C39 H39 119.1 . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C13 121.2(3) . . ?
C41 C42 H42 119.4 . . ?
C13 C42 H42 119.4 . . ?
P2 O1 Cu1 113.26(12) . . ?
C1 P1 C7 104.02(15) . . ?
C1 P1 C13 101.20(14) . . ?
C7 P1 C13 104.96(15) . . ?
C1 P1 Cu1 114.92(11) . . ?
C7 P1 Cu1 111.66(10) . . ?
C13 P1 Cu1 118.50(11) . . ?
O1 P2 C15 110.42(14) . . ?
O1 P2 C21 115.40(14) . . ?
C15 P2 C21 107.11(15) . . ?
O1 P2 C14 111.48(14) . . ?
C15 P2 C14 106.73(15) . . ?
C21 P2 C14 105.21(15) . . ?
C29 P3 C23 102.06(15) . . ?
C29 P3 C22 105.87(15) . . ?
C23 P3 C22 105.34(15) . . ?
C29 P3 Cu1 118.77(11) . . ?
C23 P3 Cu1 116.91(11) . . ?
C22 P3 Cu1 106.72(11) . . ?
Cl1 Cu1 P1 117.94(3) . . ?
Cl1 Cu1 P3 119.41(3) . . ?
P1 Cu1 P3 116.08(3) . . ?
Cl1 Cu1 O1 121.72(6) . . ?
P1 Cu1 O1 93.64(6) . . ?
P3 Cu1 O1 78.96(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.8(5) . . . . ?
P1 C1 C2 C3 -177.0(2) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C6 1.4(5) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
P1 C1 C6 C5 177.5(2) . . . . ?
C12 C7 C8 C9 0.1(5) . . . . ?
P1 C7 C8 C9 -174.9(3) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 1.2(5) . . . . ?
C10 C11 C12 C7 -1.7(5) . . . . ?
C8 C7 C12 C11 1.0(5) . . . . ?
P1 C7 C12 C11 176.4(3) . . . . ?
C42 C13 C14 C39 -0.2(5) . . . . ?
P1 C13 C14 C39 175.1(2) . . . . ?
C42 C13 C14 P2 -177.3(2) . . . . ?
P1 C13 C14 P2 -2.0(4) . . . . ?
C20 C15 C16 C17 -2.3(5) . . . . ?
P2 C15 C16 C17 180.0(3) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C17 C18 C19 1.6(6) . . . . ?
C17 C18 C19 C20 -2.3(6) . . . . ?
C18 C19 C20 C15 0.7(6) . . . . ?
C16 C15 C20 C19 1.6(5) . . . . ?
P2 C15 C20 C19 179.1(3) . . . . ?
C38 C21 C22 C35 0.5(5) . . . . ?
P2 C21 C22 C35 -179.5(3) . . . . ?
C38 C21 C22 P3 172.5(2) . . . . ?
P2 C21 C22 P3 -7.6(4) . . . . ?
C28 C23 C24 C25 -0.7(6) . . . . ?
P3 C23 C24 C25 174.5(3) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
C24 C25 C26 C27 0.4(7) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C24 C23 C28 C27 0.9(6) . . . . ?
P3 C23 C28 C27 -174.0(3) . . . . ?
C26 C27 C28 C23 -0.6(6) . . . . ?
C34 C29 C30 C31 1.5(5) . . . . ?
P3 C29 C30 C31 177.6(3) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C30 C31 C32 C33 -0.2(5) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C32 C33 C34 C29 1.2(6) . . . . ?
C30 C29 C34 C33 -1.8(5) . . . . ?
P3 C29 C34 C33 -177.6(3) . . . . ?
C21 C22 C35 C36 -1.8(5) . . . . ?
P3 C22 C35 C36 -173.8(3) . . . . ?
C22 C35 C36 C37 2.0(6) . . . . ?
C35 C36 C37 C38 -0.7(5) . . . . ?
C36 C37 C38 C21 -0.6(5) . . . . ?
C22 C21 C38 C37 0.6(5) . . . . ?
P2 C21 C38 C37 -179.3(3) . . . . ?
C13 C14 C39 C40 -1.2(5) . . . . ?
P2 C14 C39 C40 176.0(3) . . . . ?
C14 C39 C40 C41 1.7(5) . . . . ?
C39 C40 C41 C42 -0.8(5) . . . . ?
C40 C41 C42 C13 -0.7(5) . . . . ?
C14 C13 C42 C41 1.1(5) . . . . ?
P1 C13 C42 C41 -174.4(3) . . . . ?
C6 C1 P1 C7 7.3(3) . . . . ?
C2 C1 P1 C7 -174.0(2) . . . . ?
C6 C1 P1 C13 -101.4(3) . . . . ?
C2 C1 P1 C13 77.3(3) . . . . ?
C6 C1 P1 Cu1 129.6(2) . . . . ?
C2 C1 P1 Cu1 -51.6(3) . . . . ?
C8 C7 P1 C1 -104.9(3) . . . . ?
C12 C7 P1 C1 80.0(3) . . . . ?
C8 C7 P1 C13 1.0(3) . . . . ?
C12 C7 P1 C13 -174.1(3) . . . . ?
C8 C7 P1 Cu1 130.6(3) . . . . ?
C12 C7 P1 Cu1 -44.5(3) . . . . ?
C42 C13 P1 C1 23.2(3) . . . . ?
C14 C13 P1 C1 -152.1(3) . . . . ?
C42 C13 P1 C7 -84.8(3) . . . . ?
C14 C13 P1 C7 99.9(3) . . . . ?
C42 C13 P1 Cu1 149.8(2) . . . . ?
C14 C13 P1 Cu1 -25.5(3) . . . . ?
Cu1 O1 P2 C15 169.05(13) . . . . ?
Cu1 O1 P2 C21 47.43(18) . . . . ?
Cu1 O1 P2 C14 -72.49(16) . . . . ?
C20 C15 P2 O1 -131.4(3) . . . . ?
C16 C15 P2 O1 46.1(3) . . . . ?
C20 C15 P2 C21 -5.0(3) . . . . ?
C16 C15 P2 C21 172.5(3) . . . . ?
C20 C15 P2 C14 107.2(3) . . . . ?
C16 C15 P2 C14 -75.2(3) . . . . ?
C38 C21 P2 O1 -174.7(2) . . . . ?
C22 C21 P2 O1 5.4(3) . . . . ?
C38 C21 P2 C15 61.9(3) . . . . ?
C22 C21 P2 C15 -118.0(3) . . . . ?
C38 C21 P2 C14 -51.4(3) . . . . ?
C22 C21 P2 C14 128.7(3) . . . . ?
C39 C14 P2 O1 -120.2(3) . . . . ?
C13 C14 P2 O1 56.9(3) . . . . ?
C39 C14 P2 C15 0.4(3) . . . . ?
C13 C14 P2 C15 177.5(3) . . . . ?
C39 C14 P2 C21 114.0(3) . . . . ?
C13 C14 P2 C21 -68.9(3) . . . . ?
C30 C29 P3 C23 -132.4(3) . . . . ?
C34 C29 P3 C23 43.5(3) . . . . ?
C30 C29 P3 C22 117.6(3) . . . . ?
C34 C29 P3 C22 -66.5(3) . . . . ?
C30 C29 P3 Cu1 -2.2(3) . . . . ?
C34 C29 P3 Cu1 173.7(3) . . . . ?
C24 C23 P3 C29 55.6(3) . . . . ?
C28 C23 P3 C29 -129.5(3) . . . . ?
C24 C23 P3 C22 166.0(3) . . . . ?
C28 C23 P3 C22 -19.1(3) . . . . ?
C24 C23 P3 Cu1 -75.7(3) . . . . ?
C28 C23 P3 Cu1 99.2(3) . . . . ?
C35 C22 P3 C29 3.1(3) . . . . ?
C21 C22 P3 C29 -168.6(3) . . . . ?
C35 C22 P3 C23 -104.6(3) . . . . ?
C21 C22 P3 C23 83.8(3) . . . . ?
C35 C22 P3 Cu1 130.5(3) . . . . ?
C21 C22 P3 Cu1 -41.2(3) . . . . ?

_refine_diff_density_max         1.025
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1484962'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 Cu I O P3, C H2 Cl2'
_chemical_formula_sum            'C43 H35 Cl2 Cu I O P3'

_chemical_formula_weight         921.97

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'
I I -0.4742 1.8119 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   13.2014(10)
_cell_length_b                   15.8615(12)
_cell_length_c                   18.2144(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3814.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      32.51


_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    1.683
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            27206
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.905
_diffrn_reflns_theta_max         32.646
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12883
_reflns_number_gt                10593
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_max     0.871
_reflns_Friedel_fraction_full    0.994

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

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0322P)²+0.0362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4030 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12883
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
C1 C 0.7319(4) 0.1921(3) -0.0339(2) 0.0290(9) Uani 1 1 d . . . . .
H1 H 0.7220 0.1530 -0.0728 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6593(4) 0.2528(3) -0.0199(2) 0.0275(9) Uani 1 1 d . . . . .
H2 H 0.6008 0.2564 -0.0501 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6717(3) 0.3083(3) 0.0382(2) 0.0218(8) Uani 1 1 d . . . . .
H3 H 0.6212 0.3494 0.0482 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7583(3) 0.3039(2) 0.0823(2) 0.0176(7) Uani 1 1 d . . . . .
C37 C 0.9337(3) 0.4843(2) -0.0448(2) 0.0171(7) Uani 1 1 d . . . . .
C38 C 0.9868(3) 0.4083(3) -0.0475(2) 0.0250(9) Uani 1 1 d . . . . .
H38 H 1.0013 0.3788 -0.0033 0.030 Uiso 1 1 calc R U . . .
C39 C 1.0185(4) 0.3758(3) -0.1141(2) 0.0305(10) Uani 1 1 d . . . . .
H39 H 1.0553 0.3244 -0.1153 0.037 Uiso 1 1 calc R U . . .
C40 C 0.9972(3) 0.4173(3) -0.1785(2) 0.0247(8) Uani 1 1 d . . . . .
H40 H 1.0183 0.3943 -0.2242 0.030 Uiso 1 1 calc R U . . .
C13 C 0.9062(3) 0.4020(2) 0.1576(2) 0.0161(7) Uani 1 1 d . . . . .
C18 C 0.9741(3) 0.3625(3) 0.2043(2) 0.0223(8) Uani 1 1 d . . . . .
H18 H 0.9507 0.3188 0.2357 0.027 Uiso 1 1 calc R U . . .
C17 C 1.0752(3) 0.3854(3) 0.2060(2) 0.0267(9) Uani 1 1 d . . . . .
H17 H 1.1204 0.3564 0.2378 0.032 Uiso 1 1 calc R U . . .
C16 C 1.1112(3) 0.4496(3) 0.1626(2) 0.0239(8) Uani 1 1 d . . . . .
H16 H 1.1800 0.4668 0.1655 0.029 Uiso 1 1 calc R U . . .
C15 C 1.0451(3) 0.4885(3) 0.1144(2) 0.0188(7) Uani 1 1 d . . . . .
H15 H 1.0698 0.5320 0.0833 0.023 Uiso 1 1 calc R U . . .
C14 C 0.9439(3) 0.4657(2) 0.1101(2) 0.0161(7) Uani 1 1 d . . . . .
C7 C 0.7594(3) 0.3088(3) 0.2394(2) 0.0188(7) Uani 1 1 d . . . . .
C8 C 0.7782(3) 0.3449(3) 0.3082(2) 0.0239(8) Uani 1 1 d . . . . .
H8 H 0.7966 0.4026 0.3115 0.029 Uiso 1 1 calc R U . . .
C9 C 0.7703(4) 0.2970(3) 0.3713(2) 0.0312(10) Uani 1 1 d . . . . .
H9 H 0.7847 0.3216 0.4177 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7415(4) 0.2133(3) 0.3672(3) 0.0342(11) Uani 1 1 d . . . . .
H10 H 0.7356 0.1809 0.4109 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7214(4) 0.1769(3) 0.3007(3) 0.0320(10) Uani 1 1 d . . . . .
H11 H 0.7012 0.1195 0.2982 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7307(3) 0.2242(3) 0.2363(2) 0.0237(8) Uani 1 1 d . . . . .
H12 H 0.7175 0.1986 0.1901 0.028 Uiso 1 1 calc R U . . .
C6 C 0.8195(4) 0.1879(3) 0.0086(2) 0.0295(10) Uani 1 1 d . . . . .
H6 H 0.8703 0.1473 -0.0021 0.035 Uiso 1 1 calc R U . . .
C5 C 0.8317(3) 0.2436(3) 0.0666(2) 0.0249(9) Uani 1 1 d . . . . .
H5 H 0.8910 0.2406 0.0960 0.030 Uiso 1 1 calc R U . . .
C31 C 0.8455(3) 0.6719(2) 0.1123(2) 0.0167(7) Uani 1 1 d . . . . .
C32 C 0.8959(3) 0.6295(2) 0.0549(2) 0.0171(7) Uani 1 1 d . . . . .
C33 C 0.9628(3) 0.6742(3) 0.0105(2) 0.0213(8) Uani 1 1 d . . . . .
H33 H 0.9978 0.6456 -0.0276 0.026 Uiso 1 1 calc R U . . .
C34 C 0.9794(3) 0.7606(3) 0.0210(2) 0.0241(9) Uani 1 1 d . . . . .
H34 H 1.0260 0.7900 -0.0094 0.029 Uiso 1 1 calc R U . . .
C35 C 0.9281(3) 0.8024(3) 0.0753(2) 0.0257(9) Uani 1 1 d . . . . .
H35 H 0.9380 0.8613 0.0821 0.031 Uiso 1 1 calc R U . . .
C36 C 0.8618(3) 0.7588(3) 0.1203(2) 0.0215(8) Uani 1 1 d . . . . .
H36 H 0.8265 0.7885 0.1577 0.026 Uiso 1 1 calc R U . . .
C19 C 0.8566(3) 0.6043(2) 0.2576(2) 0.0158(7) Uani 1 1 d . . . . .
C20 C 0.9602(3) 0.6198(3) 0.2511(2) 0.0209(8) Uani 1 1 d . . . . .
H20 H 0.9870 0.6431 0.2072 0.025 Uiso 1 1 calc R U . . .
C21 C 1.0235(3) 0.6008(3) 0.3095(2) 0.0264(9) Uani 1 1 d . . . . .
H21 H 1.0943 0.6105 0.3048 0.032 Uiso 1 1 calc R U . . .
C22 C 0.9863(3) 0.5681(3) 0.3743(2) 0.0261(9) Uani 1 1 d . . . . .
H22 H 1.0308 0.5550 0.4136 0.031 Uiso 1 1 calc R U . . .
C23 C 0.8826(3) 0.5546(3) 0.3813(2) 0.0241(8) Uani 1 1 d . . . . .
H23 H 0.8557 0.5335 0.4260 0.029 Uiso 1 1 calc R U . . .
C24 C 0.8194(3) 0.5719(3) 0.3235(2) 0.0207(8) Uani 1 1 d . . . . .
H24 H 0.7489 0.5615 0.3284 0.025 Uiso 1 1 calc R U . . .
C25 C 0.6827(3) 0.7007(2) 0.2137(2) 0.0172(7) Uani 1 1 d . . . . .
C26 C 0.5965(3) 0.7160(3) 0.1713(2) 0.0206(8) Uani 1 1 d . . . . .
H26 H 0.5874 0.6861 0.1266 0.025 Uiso 1 1 calc R U . . .
C27 C 0.5241(3) 0.7739(3) 0.1932(2) 0.0250(9) Uani 1 1 d . . . . .
H27 H 0.4665 0.7845 0.1633 0.030 Uiso 1 1 calc R U . . .
C28 C 0.5365(3) 0.8161(3) 0.2588(3) 0.0267(9) Uani 1 1 d . . . . .
H28 H 0.4862 0.8547 0.2749 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6214(3) 0.8025(3) 0.3012(2) 0.0278(9) Uani 1 1 d . . . . .
H29 H 0.6304 0.8333 0.3455 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6941(3) 0.7442(3) 0.2796(2) 0.0224(8) Uani 1 1 d . . . . .
H30 H 0.7515 0.7340 0.3098 0.027 Uiso 1 1 calc R U . . .
C42 C 0.9121(3) 0.5258(2) -0.1103(2) 0.0192(7) Uani 1 1 d . . . . .
H42 H 0.8747 0.5769 -0.1096 0.023 Uiso 1 1 calc R U . . .
C41 C 0.9449(3) 0.4929(3) -0.1765(2) 0.0226(8) Uani 1 1 d . . . . .
H41 H 0.9315 0.5224 -0.2208 0.027 Uiso 1 1 calc R U . . .
C43 C 0.6858(4) -0.0600(4) 0.0970(3) 0.0412(12) Uani 1 1 d . . . . .
H43A H 0.6191 -0.0316 0.0941 0.049 Uiso 1 1 calc R U . . .
H43B H 0.6736 -0.1214 0.1017 0.049 Uiso 1 1 calc R U . . .
P1 P 0.76985(7) 0.37660(6) 0.15881(5) 0.01563(18) Uani 1 1 d . . . . .
P2 P 0.76727(7) 0.61791(6) 0.18173(5) 0.01490(18) Uani 1 1 d . . . . .
P3 P 0.87317(7) 0.51770(6) 0.03877(5) 0.01482(18) Uani 1 1 d . . . . .
I1 I 0.49901(2) 0.50715(2) 0.10345(2) 0.02068(6) Uani 1 1 d . . . . .
Cu1 Cu 0.68673(3) 0.50107(3) 0.14022(2) 0.01569(9) Uani 1 1 d . . . . .
Cl1 Cl 0.75011(10) -0.02442(10) 0.17428(7) 0.0461(3) Uani 1 1 d . . . . .
Cl2 Cl 0.75360(11) -0.04052(9) 0.01621(7) 0.0444(3) Uani 1 1 d . . . . .
O1 O 0.76242(17) 0.49867(19) 0.03421(13) 0.0172(5) 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
C1 C2 1.382(6) . ?
C1 C6 1.393(6) . ?
C2 C3 1.387(6) . ?
C3 C4 1.399(5) . ?
C4 C5 1.391(5) . ?
C4 P1 1.815(4) . ?
C37 C42 1.393(5) . ?
C37 C38 1.395(5) . ?
C37 P3 1.799(4) . ?
C38 C39 1.383(5) . ?
C39 C40 1.376(6) . ?
C40 C41 1.384(6) . ?
C13 C18 1.384(5) . ?
C13 C14 1.420(5) . ?
C13 P1 1.845(4) . ?
C18 C17 1.384(6) . ?
C17 C16 1.374(6) . ?
C16 C15 1.383(6) . ?
C15 C14 1.386(5) . ?
C14 P3 1.801(4) . ?
C7 C12 1.395(6) . ?
C7 C8 1.399(6) . ?
C7 P1 1.824(4) . ?
C8 C9 1.382(6) . ?
C9 C10 1.382(7) . ?
C10 C11 1.369(7) . ?
C11 C12 1.398(6) . ?
C6 C5 1.387(6) . ?
C31 C36 1.403(5) . ?
C31 C32 1.410(5) . ?
C31 P2 1.844(4) . ?
C32 C33 1.391(5) . ?
C32 P3 1.823(4) . ?
C33 C34 1.401(6) . ?
C34 C35 1.371(6) . ?
C35 C36 1.384(6) . ?
C19 C24 1.393(5) . ?
C19 C20 1.395(5) . ?
C19 P2 1.830(4) . ?
C20 C21 1.386(6) . ?
C21 C22 1.380(6) . ?
C22 C23 1.391(6) . ?
C23 C24 1.371(6) . ?
C25 C30 1.392(5) . ?
C25 C26 1.396(5) . ?
C25 P2 1.820(4) . ?
C26 C27 1.384(5) . ?
C27 C28 1.379(6) . ?
C28 C29 1.378(6) . ?
C29 C30 1.390(6) . ?
C42 C41 1.383(5) . ?
C43 Cl1 1.738(5) . ?
C43 Cl2 1.750(6) . ?
P1 Cu1 2.2840(11) . ?
P2 Cu1 2.2665(11) . ?
P3 O1 1.495(2) . ?
I1 Cu1 2.5688(5) . ?
Cu1 O1 2.174(2) . ?

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
C2 C1 C6 120.4(4) . . ?
C1 C2 C3 120.1(4) . . ?
C2 C3 C4 120.2(4) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 P1 122.4(3) . . ?
C3 C4 P1 118.5(3) . . ?
C42 C37 C38 118.8(3) . . ?
C42 C37 P3 119.7(3) . . ?
C38 C37 P3 120.5(3) . . ?
C39 C38 C37 120.3(4) . . ?
C40 C39 C38 120.6(4) . . ?
C39 C40 C41 119.6(4) . . ?
C18 C13 C14 118.0(3) . . ?
C18 C13 P1 121.7(3) . . ?
C14 C13 P1 120.3(3) . . ?
C17 C18 C13 121.3(4) . . ?
C16 C17 C18 120.9(4) . . ?
C17 C16 C15 118.6(4) . . ?
C16 C15 C14 121.8(4) . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 P3 114.9(3) . . ?
C13 C14 P3 125.7(3) . . ?
C12 C7 C8 118.5(4) . . ?
C12 C7 P1 123.7(3) . . ?
C8 C7 P1 117.8(3) . . ?
C9 C8 C7 120.5(4) . . ?
C10 C9 C8 120.2(4) . . ?
C11 C10 C9 120.4(4) . . ?
C10 C11 C12 120.0(5) . . ?
C7 C12 C11 120.4(4) . . ?
C5 C6 C1 119.3(4) . . ?
C6 C5 C4 120.9(4) . . ?
C36 C31 C32 118.3(3) . . ?
C36 C31 P2 118.1(3) . . ?
C32 C31 P2 123.4(3) . . ?
C33 C32 C31 119.2(4) . . ?
C33 C32 P3 120.4(3) . . ?
C31 C32 P3 120.4(3) . . ?
C32 C33 C34 121.2(4) . . ?
C35 C34 C33 119.6(4) . . ?
C34 C35 C36 119.9(4) . . ?
C35 C36 C31 121.8(4) . . ?
C24 C19 C20 118.9(4) . . ?
C24 C19 P2 117.8(3) . . ?
C20 C19 P2 123.1(3) . . ?
C21 C20 C19 119.2(4) . . ?
C22 C21 C20 121.5(4) . . ?
C21 C22 C23 119.2(4) . . ?
C24 C23 C22 119.8(4) . . ?
C23 C24 C19 121.4(4) . . ?
C30 C25 C26 118.7(4) . . ?
C30 C25 P2 124.5(3) . . ?
C26 C25 P2 116.6(3) . . ?
C27 C26 C25 121.2(4) . . ?
C28 C27 C26 119.3(4) . . ?
C29 C28 C27 120.4(4) . . ?
C28 C29 C30 120.5(4) . . ?
C29 C30 C25 119.9(4) . . ?
C41 C42 C37 120.3(4) . . ?
C42 C41 C40 120.4(4) . . ?
Cl1 C43 Cl2 111.9(3) . . ?
C4 P1 C7 103.71(18) . . ?
C4 P1 C13 102.20(18) . . ?
C7 P1 C13 102.25(18) . . ?
C4 P1 Cu1 113.26(13) . . ?
C7 P1 Cu1 126.31(13) . . ?
C13 P1 Cu1 106.17(12) . . ?
C25 P2 C19 103.77(17) . . ?
C25 P2 C31 103.17(17) . . ?
C19 P2 C31 102.27(17) . . ?
C25 P2 Cu1 114.16(13) . . ?
C19 P2 Cu1 117.26(13) . . ?
C31 P2 Cu1 114.44(13) . . ?
O1 P3 C37 109.12(15) . . ?
O1 P3 C14 117.04(17) . . ?
C37 P3 C14 104.21(17) . . ?
O1 P3 C32 111.48(17) . . ?
C37 P3 C32 110.50(18) . . ?
C14 P3 C32 104.15(17) . . ?
O1 Cu1 P2 95.45(8) . . ?
O1 Cu1 P1 84.01(8) . . ?
P2 Cu1 P1 115.59(4) . . ?
O1 Cu1 I1 102.27(6) . . ?
P2 Cu1 I1 120.59(3) . . ?
P1 Cu1 I1 122.32(3) . . ?
P3 O1 Cu1 113.36(13) . . ?

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 C2 C3 -2.1(7) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C2 C3 C4 P1 -178.8(3) . . . . ?
C42 C37 C38 C39 0.9(6) . . . . ?
P3 C37 C38 C39 169.1(4) . . . . ?
C37 C38 C39 C40 -0.7(7) . . . . ?
C38 C39 C40 C41 1.0(7) . . . . ?
C14 C13 C18 C17 1.4(6) . . . . ?
P1 C13 C18 C17 -176.1(3) . . . . ?
C13 C18 C17 C16 1.5(7) . . . . ?
C18 C17 C16 C15 -2.9(7) . . . . ?
C17 C16 C15 C14 1.5(6) . . . . ?
C16 C15 C14 C13 1.4(6) . . . . ?
C16 C15 C14 P3 -175.1(3) . . . . ?
C18 C13 C14 C15 -2.8(6) . . . . ?
P1 C13 C14 C15 174.8(3) . . . . ?
C18 C13 C14 P3 173.3(3) . . . . ?
P1 C13 C14 P3 -9.1(5) . . . . ?
C12 C7 C8 C9 1.2(6) . . . . ?
P1 C7 C8 C9 179.2(3) . . . . ?
C7 C8 C9 C10 -1.4(7) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C9 C10 C11 C12 0.5(7) . . . . ?
C8 C7 C12 C11 -0.1(6) . . . . ?
P1 C7 C12 C11 -178.1(3) . . . . ?
C10 C11 C12 C7 -0.7(7) . . . . ?
C2 C1 C6 C5 1.9(7) . . . . ?
C1 C6 C5 C4 -0.6(7) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
P1 C4 C5 C6 178.6(3) . . . . ?
C36 C31 C32 C33 2.7(5) . . . . ?
P2 C31 C32 C33 -172.3(3) . . . . ?
C36 C31 C32 P3 -177.1(3) . . . . ?
P2 C31 C32 P3 8.0(4) . . . . ?
C31 C32 C33 C34 -1.2(6) . . . . ?
P3 C32 C33 C34 178.5(3) . . . . ?
C32 C33 C34 C35 -0.8(6) . . . . ?
C33 C34 C35 C36 1.3(6) . . . . ?
C34 C35 C36 C31 0.2(6) . . . . ?
C32 C31 C36 C35 -2.2(6) . . . . ?
P2 C31 C36 C35 173.0(3) . . . . ?
C24 C19 C20 C21 1.4(6) . . . . ?
P2 C19 C20 C21 -174.4(3) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C20 C21 C22 C23 -0.5(7) . . . . ?
C21 C22 C23 C24 1.6(7) . . . . ?
C22 C23 C24 C19 -1.2(6) . . . . ?
C20 C19 C24 C23 -0.4(6) . . . . ?
P2 C19 C24 C23 175.7(3) . . . . ?
C30 C25 C26 C27 1.0(6) . . . . ?
P2 C25 C26 C27 175.9(3) . . . . ?
C25 C26 C27 C28 -1.3(6) . . . . ?
C26 C27 C28 C29 1.8(7) . . . . ?
C27 C28 C29 C30 -2.1(7) . . . . ?
C28 C29 C30 C25 1.8(7) . . . . ?
C26 C25 C30 C29 -1.2(6) . . . . ?
P2 C25 C30 C29 -175.8(3) . . . . ?
C38 C37 C42 C41 -1.4(5) . . . . ?
P3 C37 C42 C41 -169.7(3) . . . . ?
C37 C42 C41 C40 1.7(6) . . . . ?
C39 C40 C41 C42 -1.5(6) . . . . ?
C5 C4 P1 C7 -67.5(4) . . . . ?
C3 C4 P1 C7 111.7(3) . . . . ?
C5 C4 P1 C13 38.5(4) . . . . ?
C3 C4 P1 C13 -142.2(3) . . . . ?
C5 C4 P1 Cu1 152.3(3) . . . . ?
C3 C4 P1 Cu1 -28.5(3) . . . . ?
C12 C7 P1 C4 -10.0(4) . . . . ?
C8 C7 P1 C4 172.1(3) . . . . ?
C12 C7 P1 C13 -116.0(4) . . . . ?
C8 C7 P1 C13 66.1(3) . . . . ?
C12 C7 P1 Cu1 123.2(3) . . . . ?
C8 C7 P1 Cu1 -54.8(4) . . . . ?
C18 C13 P1 C4 -98.8(4) . . . . ?
C14 C13 P1 C4 83.7(3) . . . . ?
C18 C13 P1 C7 8.4(4) . . . . ?
C14 C13 P1 C7 -169.1(3) . . . . ?
C18 C13 P1 Cu1 142.3(3) . . . . ?
C14 C13 P1 Cu1 -35.2(3) . . . . ?
C30 C25 P2 C19 4.1(4) . . . . ?
C26 C25 P2 C19 -170.6(3) . . . . ?
C30 C25 P2 C31 -102.3(4) . . . . ?
C26 C25 P2 C31 83.0(3) . . . . ?
C30 C25 P2 Cu1 132.9(3) . . . . ?
C26 C25 P2 Cu1 -41.8(3) . . . . ?
C24 C19 P2 C25 67.0(3) . . . . ?
C20 C19 P2 C25 -117.2(3) . . . . ?
C24 C19 P2 C31 174.0(3) . . . . ?
C20 C19 P2 C31 -10.1(4) . . . . ?
C24 C19 P2 Cu1 -59.9(3) . . . . ?
C20 C19 P2 Cu1 115.9(3) . . . . ?
C36 C31 P2 C25 28.4(4) . . . . ?
C32 C31 P2 C25 -156.6(3) . . . . ?
C36 C31 P2 C19 -79.1(3) . . . . ?
C32 C31 P2 C19 95.9(3) . . . . ?
C36 C31 P2 Cu1 153.0(3) . . . . ?
C32 C31 P2 Cu1 -32.0(3) . . . . ?
C42 C37 P3 O1 67.5(3) . . . . ?
C38 C37 P3 O1 -100.6(3) . . . . ?
C42 C37 P3 C14 -166.8(3) . . . . ?
C38 C37 P3 C14 25.2(4) . . . . ?
C42 C37 P3 C32 -55.4(3) . . . . ?
C38 C37 P3 C32 136.5(3) . . . . ?
C15 C14 P3 O1 -177.0(3) . . . . ?
C13 C14 P3 O1 6.8(4) . . . . ?
C15 C14 P3 C37 62.4(3) . . . . ?
C13 C14 P3 C37 -113.8(3) . . . . ?
C15 C14 P3 C32 -53.5(3) . . . . ?
C13 C14 P3 C32 130.3(3) . . . . ?
C33 C32 P3 O1 -129.1(3) . . . . ?
C31 C32 P3 O1 50.6(3) . . . . ?
C33 C32 P3 C37 -7.6(4) . . . . ?
C31 C32 P3 C37 172.2(3) . . . . ?
C33 C32 P3 C14 103.8(3) . . . . ?
C31 C32 P3 C14 -76.5(3) . . . . ?
C37 P3 O1 Cu1 163.27(17) . . . . ?
C14 P3 O1 Cu1 45.3(2) . . . . ?
C32 P3 O1 Cu1 -74.4(2) . . . . ?

_refine_diff_density_max         1.277
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.111

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1484966'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H66 Au2 O2 P6, 2(F6 P)'
_chemical_formula_sum            'C84 H66 Au2 F12 O2 P8'
_chemical_formula_weight         1977.06

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.139(2)
_cell_length_b                   15.1473(10)
_cell_length_c                   22.6292(14)
_cell_angle_alpha                90
_cell_angle_beta                 126.759(2)
_cell_angle_gamma                90
_cell_volume                     8825.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9297
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      34.94

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             3888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.534
_shelx_estimated_absorpt_T_min   0.535
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            39646
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.622
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8201
_reflns_number_gt                6338
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;High residual density peak/deepest hole located near atom Au2 
presumably arise from poor quality of the crystal due to extensive 
loss of crystallization solvent and therefore unsatisfactory 
absorption correction., SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+111.2962P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8201
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
C1 C 0.4101(2) -0.0310(4) 0.1198(3) 0.0346(13) Uani 1 1 d . . . . .
C2 C 0.4348(3) -0.0960(4) 0.1737(4) 0.0500(18) Uani 1 1 d . . . . .
H2 H 0.4527 -0.0803 0.2241 0.060 Uiso 1 1 calc R U . . .
C3 C 0.4336(3) -0.1844(5) 0.1545(5) 0.069(2) Uani 1 1 d . . . . .
H3 H 0.4505 -0.2287 0.1916 0.083 Uiso 1 1 calc R U . . .
C4 C 0.4077(3) -0.2067(6) 0.0810(6) 0.072(3) Uani 1 1 d . . . . .
H4 H 0.4071 -0.2664 0.0677 0.087 Uiso 1 1 calc R U . . .
C5 C 0.3832(4) -0.1444(6) 0.0282(5) 0.066(2) Uani 1 1 d . . . . .
H5 H 0.3654 -0.1607 -0.0221 0.079 Uiso 1 1 calc R U . . .
C6 C 0.3837(3) -0.0543(5) 0.0465(4) 0.0527(19) Uani 1 1 d . . . . .
H6 H 0.3661 -0.0108 0.0089 0.063 Uiso 1 1 calc R U . . .
C7 C 0.3868(2) 0.1458(4) 0.0649(3) 0.0312(13) Uani 1 1 d . . . . .
C8 C 0.4180(2) 0.1669(4) 0.0431(3) 0.0415(15) Uani 1 1 d . . . . .
H8 H 0.4543 0.1557 0.0749 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3954(3) 0.2043(5) -0.0258(3) 0.056(2) Uani 1 1 d . . . . .
H9 H 0.4165 0.2186 -0.0409 0.067 Uiso 1 1 calc R U . . .
C10 C 0.3434(3) 0.2209(5) -0.0723(4) 0.057(2) Uani 1 1 d . . . . .
H10 H 0.3285 0.2460 -0.1195 0.068 Uiso 1 1 calc R U . . .
C11 C 0.3125(3) 0.2012(5) -0.0507(3) 0.0492(18) Uani 1 1 d . . . . .
H11 H 0.2763 0.2132 -0.0829 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3341(2) 0.1639(4) 0.0180(3) 0.0396(15) Uani 1 1 d . . . . .
H12 H 0.3128 0.1507 0.0329 0.048 Uiso 1 1 calc R U . . .
C13 C 0.35770(19) 0.1644(4) 0.1963(3) 0.0251(11) Uani 1 1 d . . . . .
C14 C 0.3651(2) 0.0898(3) 0.1653(3) 0.0257(11) Uani 1 1 d . . . . .
C15 C 0.3305(2) 0.0190(4) 0.1409(3) 0.0324(13) Uani 1 1 d . . . . .
H15 H 0.3354 -0.0315 0.1208 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2894(2) 0.0206(4) 0.1454(3) 0.0377(14) Uani 1 1 d . . . . .
H16 H 0.2663 -0.0281 0.1282 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2822(2) 0.0933(4) 0.1751(3) 0.0350(14) Uani 1 1 d . . . . .
H17 H 0.2541 0.0947 0.1784 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3160(2) 0.1647(4) 0.2000(3) 0.0293(12) Uani 1 1 d . . . . .
H18 H 0.3106 0.2147 0.2201 0.035 Uiso 1 1 calc R U . . .
C19 C 0.35378(19) 0.3520(3) 0.1927(3) 0.0220(11) Uani 1 1 d . . . . .
C20 C 0.3348(2) 0.3835(4) 0.1224(3) 0.0334(13) Uani 1 1 d . . . . .
H20 H 0.3465 0.3581 0.0964 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2986(3) 0.4520(4) 0.0908(3) 0.0437(16) Uani 1 1 d . . . . .
H21 H 0.2856 0.4731 0.0430 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2818(2) 0.4891(4) 0.1287(4) 0.0395(15) Uani 1 1 d . . . . .
H22 H 0.2576 0.5365 0.1072 0.047 Uiso 1 1 calc R U . . .
C23 C 0.2997(2) 0.4584(4) 0.1975(3) 0.0374(14) Uani 1 1 d . . . . .
H23 H 0.2875 0.4840 0.2228 0.045 Uiso 1 1 calc R U . . .
C24 C 0.3356(2) 0.3900(4) 0.2297(3) 0.0311(12) Uani 1 1 d . . . . .
H24 H 0.3478 0.3689 0.2771 0.037 Uiso 1 1 calc R U . . .
C25 C 0.43490(19) 0.2651(3) 0.3280(3) 0.0232(11) Uani 1 1 d . . . . .
C26 C 0.46954(19) 0.3344(3) 0.3729(3) 0.0216(10) Uani 1 1 d . . . . .
C27 C 0.4920(2) 0.3337(4) 0.4476(3) 0.0263(11) Uani 1 1 d . . . . .
H27 H 0.5148 0.3803 0.4777 0.032 Uiso 1 1 calc R U . . .
C28 C 0.4822(2) 0.2666(4) 0.4798(3) 0.0317(13) Uani 1 1 d . . . . .
H28 H 0.4977 0.2686 0.5310 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4502(2) 0.1975(4) 0.4374(3) 0.0343(13) Uani 1 1 d . . . . .
H29 H 0.4442 0.1503 0.4592 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4264(2) 0.1981(4) 0.3616(3) 0.0322(13) Uani 1 1 d . . . . .
H30 H 0.4038 0.1510 0.3320 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4420(2) 0.5149(3) 0.3182(3) 0.0249(11) Uani 1 1 d . . . . .
C32 C 0.4269(3) 0.5732(4) 0.2618(4) 0.0426(15) Uani 1 1 d . . . . .
H32 H 0.4375 0.5644 0.2309 0.051 Uiso 1 1 calc R U . . .
C33 C 0.3958(3) 0.6454(5) 0.2505(4) 0.057(2) Uani 1 1 d . . . . .
H33 H 0.3854 0.6863 0.2121 0.069 Uiso 1 1 calc R U . . .
C34 C 0.3799(3) 0.6580(5) 0.2946(4) 0.057(2) Uani 1 1 d . . . . .
H34 H 0.3590 0.7075 0.2866 0.068 Uiso 1 1 calc R U . . .
C35 C 0.3942(2) 0.5994(4) 0.3496(4) 0.0424(16) Uani 1 1 d . . . . .
H35 H 0.3827 0.6074 0.3793 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4256(2) 0.5282(4) 0.3619(3) 0.0314(13) Uani 1 1 d . . . . .
H36 H 0.4359 0.4880 0.4007 0.038 Uiso 1 1 calc R U . . .
C37 C 0.54880(19) 0.4654(3) 0.4195(3) 0.0222(11) Uani 1 1 d . . . . .
C38 C 0.5546(2) 0.5455(3) 0.4535(3) 0.0264(11) Uani 1 1 d . . . . .
H38 H 0.5254 0.5828 0.4347 0.032 Uiso 1 1 calc R U . . .
C39 C 0.6035(2) 0.5711(4) 0.5153(3) 0.0318(12) Uani 1 1 d . . . . .
H39 H 0.6075 0.6260 0.5386 0.038 Uiso 1 1 calc R U . . .
C40 C 0.6458(2) 0.5172(4) 0.5428(3) 0.0362(14) Uani 1 1 d . . . . .
H40 H 0.6789 0.5346 0.5853 0.043 Uiso 1 1 calc R U . . .
C41 C 0.6403(2) 0.4372(4) 0.5086(3) 0.0413(15) Uani 1 1 d . . . . .
H41 H 0.6697 0.4003 0.5276 0.050 Uiso 1 1 calc R U . . .
C42 C 0.5918(2) 0.4112(4) 0.4468(3) 0.0332(13) Uani 1 1 d . . . . .
H42 H 0.5879 0.3567 0.4231 0.040 Uiso 1 1 calc R U . . .
O1 O 0.43106(13) 0.2621(2) 0.20092(19) 0.0243(8) Uani 1 1 d . . . . .
F1 F 0.32483(14) 0.2481(3) 0.3507(2) 0.0535(10) Uani 1 1 d . . . . .
F2 F 0.21231(17) 0.3005(3) 0.3022(3) 0.0681(13) Uani 1 1 d . . . . .
F3 F 0.29314(17) 0.3020(3) 0.4087(2) 0.0603(11) Uani 1 1 d . . . . .
F4 F 0.24314(16) 0.2414(3) 0.2440(2) 0.0606(12) Uani 1 1 d . . . . .
F5 F 0.27574(18) 0.3707(3) 0.3080(2) 0.0615(12) Uani 1 1 d . . . . .
F7 F 0.26055(18) 0.1764(3) 0.3460(3) 0.0676(12) Uani 1 1 d . . . . .
P1 P 0.41462(5) 0.08340(9) 0.14943(7) 0.0249(3) Uani 1 1 d . . . . .
P2 P 0.39849(5) 0.26147(9) 0.22786(7) 0.0213(3) Uani 1 1 d . . . . .
P3 P 0.48691(5) 0.42633(9) 0.33814(7) 0.0198(3) Uani 1 1 d . . . . .
P10 P 0.26854(6) 0.27056(12) 0.32582(9) 0.0382(4) Uani 1 1 d . . . . .
Au1 Au 0.5000 0.10418(2) 0.2500 0.02036(8) Uani 1 2 d S T P . .
Au2 Au 0.5000 0.39961(2) 0.2500 0.02760(9) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.382(9) . ?
C1 C2 1.388(9) . ?
C1 P1 1.832(6) . ?
C2 C3 1.402(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.347(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.423(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.385(8) . ?
C7 C8 1.395(9) . ?
C7 P1 1.817(6) . ?
C8 C9 1.387(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.392(8) . ?
C13 C14 1.422(8) . ?
C13 P2 1.808(5) . ?
C14 C15 1.398(7) . ?
C14 P1 1.833(6) . ?
C15 C16 1.386(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.402(8) . ?
C19 C20 1.403(7) . ?
C19 P2 1.791(5) . ?
C20 C21 1.394(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.388(8) . ?
C25 C26 1.422(7) . ?
C25 P2 1.826(5) . ?
C26 C27 1.385(7) . ?
C26 P3 1.842(5) . ?
C27 C28 1.393(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.380(8) . ?
C31 C36 1.388(8) . ?
C31 P3 1.818(5) . ?
C32 C33 1.400(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.366(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.388(7) . ?
C37 C42 1.394(8) . ?
C37 P3 1.821(5) . ?
C38 C39 1.394(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O1 P2 1.494(4) . ?
F1 P10 1.576(4) . ?
F2 P10 1.613(5) . ?
F3 P10 1.610(4) . ?
F4 P10 1.574(4) . ?
F5 P10 1.621(4) . ?
F7 P10 1.565(4) . ?
P1 Au1 2.3094(13) . ?
P3 Au2 2.3071(13) . ?
Au1 P1 2.3094(13) 2_655 ?
Au2 P3 2.3070(13) 2_655 ?

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
C6 C1 C2 119.4(6) . . ?
C6 C1 P1 122.5(5) . . ?
C2 C1 P1 118.1(5) . . ?
C1 C2 C3 120.6(7) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 119.4(8) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.5(7) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.9(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.1(8) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C12 C7 C8 119.4(5) . . ?
C12 C7 P1 121.0(5) . . ?
C8 C7 P1 119.2(5) . . ?
C9 C8 C7 119.2(6) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 121.3(7) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.8(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.1(7) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.2(6) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C18 C13 C14 118.9(5) . . ?
C18 C13 P2 118.0(4) . . ?
C14 C13 P2 123.1(4) . . ?
C15 C14 C13 118.5(5) . . ?
C15 C14 P1 117.4(4) . . ?
C13 C14 P1 124.0(4) . . ?
C16 C15 C14 121.6(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.0(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 121.3(6) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 119.0(5) . . ?
C24 C19 P2 124.0(4) . . ?
C20 C19 P2 117.0(4) . . ?
C21 C20 C19 119.9(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.7(6) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 120.0(6) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.3(5) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C30 C25 C26 118.4(5) . . ?
C30 C25 P2 117.8(4) . . ?
C26 C25 P2 123.7(4) . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 P3 117.2(4) . . ?
C25 C26 P3 124.2(4) . . ?
C26 C27 C28 121.9(5) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 118.7(5) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C25 C30 C29 122.2(5) . . ?
C25 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C32 C31 C36 119.6(5) . . ?
C32 C31 P3 119.3(4) . . ?
C36 C31 P3 121.0(4) . . ?
C31 C32 C33 119.0(6) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 120.7(6) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 120.2(6) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 119.7(6) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 120.8(6) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C38 C37 C42 120.1(5) . . ?
C38 C37 P3 123.3(4) . . ?
C42 C37 P3 116.7(4) . . ?
C37 C38 C39 119.8(5) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 120.2(5) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.3(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 119.9(6) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C37 119.7(5) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C7 P1 C1 103.1(3) . . ?
C7 P1 C14 104.0(3) . . ?
C1 P1 C14 103.5(3) . . ?
C7 P1 Au1 120.79(19) . . ?
C1 P1 Au1 106.1(2) . . ?
C14 P1 Au1 117.30(17) . . ?
O1 P2 C19 112.7(2) . . ?
O1 P2 C13 111.3(2) . . ?
C19 P2 C13 104.3(2) . . ?
O1 P2 C25 114.9(2) . . ?
C19 P2 C25 106.1(2) . . ?
C13 P2 C25 106.8(2) . . ?
C31 P3 C37 103.6(2) . . ?
C31 P3 C26 105.4(2) . . ?
C37 P3 C26 103.9(2) . . ?
C31 P3 Au2 116.29(18) . . ?
C37 P3 Au2 106.13(17) . . ?
C26 P3 Au2 119.67(17) . . ?
F7 P10 F4 91.6(3) . . ?
F7 P10 F1 93.0(2) . . ?
F4 P10 F1 92.1(2) . . ?
F7 P10 F3 88.9(2) . . ?
F4 P10 F3 178.4(3) . . ?
F1 P10 F3 89.3(2) . . ?
F7 P10 F2 90.3(3) . . ?
F4 P10 F2 89.9(2) . . ?
F1 P10 F2 176.0(3) . . ?
F3 P10 F2 88.6(3) . . ?
F7 P10 F5 176.3(3) . . ?
F4 P10 F5 91.2(2) . . ?
F1 P10 F5 89.2(2) . . ?
F3 P10 F5 88.2(2) . . ?
F2 P10 F5 87.3(3) . . ?
P1 Au1 P1 164.34(7) 2_655 . ?
P3 Au2 P3 159.80(7) 2_655 . ?

_refine_diff_density_max         4.885
_refine_diff_density_min         -2.589
_refine_diff_density_rms         0.126



_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_6
_database_code_depnum_ccdc_archive 'CCDC 1484967'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 Br Cu O P3'
_chemical_formula_sum            'C42 H33 Br Cu O P3'
_chemical_formula_weight         790.04

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1856(3)
_cell_length_b                   19.7157(6)
_cell_length_c                   19.6397(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.3800(10)
_cell_angle_gamma                90
_cell_volume                     3550.57(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      29.99
_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.539
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    1.909
_shelx_estimated_absorpt_T_min   0.426
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            65090
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.465
_diffrn_reflns_theta_max         30.042
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10346
_reflns_number_gt                7820
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.4.1.2 (Brandenburg, 2016)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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.
;

_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)+(0.0358P)²+2.9665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10346
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
Br1 Br 0.11613(3) 0.20934(2) 0.26874(2) 0.02207(7) Uani 1 1 d . . . . .
Cu1 Cu 0.20595(3) 0.09770(2) 0.25545(2) 0.01436(7) Uani 1 1 d . . . . .
P1 P 0.13904(6) 0.06775(3) 0.14790(3) 0.01290(12) Uani 1 1 d . . . . .
P2 P 0.12181(6) -0.06262(3) 0.26061(3) 0.01168(12) Uani 1 1 d . . . . .
P3 P 0.33977(6) 0.05370(3) 0.34346(3) 0.01280(12) Uani 1 1 d . . . . .
C1 C -0.0580(2) 0.06186(12) 0.13221(12) 0.0150(5) Uani 1 1 d . . . . .
C2 C -0.1395(3) 0.12154(14) 0.13548(13) 0.0218(5) Uani 1 1 d . . . . .
H2 H -0.0913 0.1638 0.1424 0.026 Uiso 1 1 calc R U . . .
C3 C -0.2904(3) 0.11907(15) 0.12856(14) 0.0272(6) Uani 1 1 d . . . . .
H3 H -0.3453 0.1598 0.1305 0.033 Uiso 1 1 calc R U . . .
C4 C -0.3620(3) 0.05730(15) 0.11880(13) 0.0259(6) Uani 1 1 d . . . . .
H4 H -0.4655 0.0558 0.1145 0.031 Uiso 1 1 calc R U . . .
C5 C -0.2820(3) -0.00162(14) 0.11543(13) 0.0236(6) Uani 1 1 d . . . . .
H5 H -0.3306 -0.0438 0.1086 0.028 Uiso 1 1 calc R U . . .
C6 C -0.1301(3) 0.00039(13) 0.12207(12) 0.0185(5) Uani 1 1 d . . . . .
H6 H -0.0757 -0.0404 0.1196 0.022 Uiso 1 1 calc R U . . .
C7 C 0.2111(2) -0.01669(12) 0.13045(12) 0.0131(4) Uani 1 1 d . . . . .
C8 C 0.2213(2) -0.06614(11) 0.18282(11) 0.0123(4) Uani 1 1 d . . . . .
C9 C 0.2571(2) -0.08713(12) 0.32698(12) 0.0138(5) Uani 1 1 d . . . . .
C10 C 0.2717(3) -0.15536(12) 0.34495(13) 0.0181(5) Uani 1 1 d . . . . .
H10 H 0.2016 -0.1872 0.3273 0.022 Uiso 1 1 calc R U . . .
C11 C 0.3868(3) -0.17765(13) 0.38816(13) 0.0198(5) Uani 1 1 d . . . . .
H11 H 0.3952 -0.2243 0.4000 0.024 Uiso 1 1 calc R U . . .
C12 C 0.4888(3) -0.13152(13) 0.41372(13) 0.0203(5) Uani 1 1 d . . . . .
H12 H 0.5705 -0.1466 0.4416 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4722(3) -0.06312(13) 0.39875(12) 0.0178(5) Uani 1 1 d . . . . .
H13 H 0.5415 -0.0318 0.4180 0.021 Uiso 1 1 calc R U . . .
C14 C 0.3568(3) -0.03912(12) 0.35625(12) 0.0147(5) Uani 1 1 d . . . . .
C15 C 0.2570(2) 0.08108(13) 0.42135(12) 0.0157(5) Uani 1 1 d . . . . .
C16 C 0.2059(3) 0.03654(14) 0.46981(13) 0.0208(5) Uani 1 1 d . . . . .
H16 H 0.2180 -0.0110 0.4643 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1374(3) 0.06112(15) 0.52622(14) 0.0266(6) Uani 1 1 d . . . . .
H17 H 0.1032 0.0304 0.5590 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1189(3) 0.13018(16) 0.53464(14) 0.0277(6) Uani 1 1 d . . . . .
H18 H 0.0716 0.1470 0.5729 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1697(3) 0.17463(15) 0.48700(13) 0.0244(6) Uani 1 1 d . . . . .
H19 H 0.1578 0.2221 0.4929 0.029 Uiso 1 1 calc R U . . .
C20 C 0.2380(3) 0.15060(13) 0.43060(13) 0.0192(5) Uani 1 1 d . . . . .
H20 H 0.2720 0.1817 0.3981 0.023 Uiso 1 1 calc R U . . .
C21 C 0.5301(2) 0.07982(12) 0.35597(12) 0.0133(4) Uani 1 1 d . . . . .
C22 C 0.5913(3) 0.10634(13) 0.41628(13) 0.0189(5) Uani 1 1 d . . . . .
H22 H 0.5317 0.1143 0.4534 0.023 Uiso 1 1 calc R U . . .
C23 C 0.7398(3) 0.12148(14) 0.42308(15) 0.0249(6) Uani 1 1 d . . . . .
H23 H 0.7807 0.1399 0.4646 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8269(3) 0.10981(14) 0.36970(16) 0.0277(6) Uani 1 1 d . . . . .
H24 H 0.9283 0.1195 0.3747 0.033 Uiso 1 1 calc R U . . .
C25 C 0.7669(3) 0.08387(15) 0.30854(15) 0.0273(6) Uani 1 1 d . . . . .
H25 H 0.8269 0.0763 0.2715 0.033 Uiso 1 1 calc R U . . .
C26 C 0.6189(3) 0.06907(13) 0.30162(13) 0.0211(5) Uani 1 1 d . . . . .
H26 H 0.5779 0.0515 0.2597 0.025 Uiso 1 1 calc R U . . .
C27 C -0.0153(2) -0.12865(12) 0.25138(12) 0.0150(5) Uani 1 1 d . . . . .
C28 C -0.1534(3) -0.11152(14) 0.27126(14) 0.0231(6) Uani 1 1 d . . . . .
H28 H -0.1706 -0.0677 0.2893 0.028 Uiso 1 1 calc R U . . .
C29 C -0.2662(3) -0.15848(16) 0.26473(15) 0.0314(7) Uani 1 1 d . . . . .
H29 H -0.3606 -0.1465 0.2780 0.038 Uiso 1 1 calc R U . . .
C30 C -0.2421(3) -0.22261(16) 0.23895(15) 0.0319(7) Uani 1 1 d . . . . .
H30 H -0.3195 -0.2546 0.2351 0.038 Uiso 1 1 calc R U . . .
C31 C -0.1055(3) -0.23999(15) 0.21892(15) 0.0286(6) Uani 1 1 d . . . . .
H31 H -0.0889 -0.2840 0.2013 0.034 Uiso 1 1 calc R U . . .
C32 C 0.0075(3) -0.19326(13) 0.22441(13) 0.0210(5) Uani 1 1 d . . . . .
H32 H 0.1009 -0.2052 0.2098 0.025 Uiso 1 1 calc R U . . .
O1 O 0.05111(17) 0.00363(8) 0.27463(8) 0.0151(3) Uani 1 1 d . . . . .
C34 C 0.3072(3) -0.12381(12) 0.17412(13) 0.0171(5) Uani 1 1 d . . . . .
H34 H 0.3186 -0.1560 0.2100 0.020 Uiso 1 1 calc R U . . .
C35 C 0.3759(3) -0.13483(13) 0.11402(13) 0.0216(5) Uani 1 1 d . . . . .
H35 H 0.4337 -0.1743 0.1090 0.026 Uiso 1 1 calc R U . . .
C36 C 0.3599(3) -0.08836(13) 0.06155(14) 0.0224(5) Uani 1 1 d . . . . .
H36 H 0.4038 -0.0966 0.0197 0.027 Uiso 1 1 calc R U . . .
C37 C 0.2796(3) -0.02960(13) 0.06995(12) 0.0191(5) Uani 1 1 d . . . . .
H37 H 0.2710 0.0025 0.0339 0.023 Uiso 1 1 calc R U . . .
C38 C 0.1929(3) 0.12083(12) 0.07765(13) 0.0185(5) Uani 1 1 d . . . . .
C39 C 0.3164(3) 0.16116(13) 0.08933(16) 0.0261(6) Uani 1 1 d . . . . .
H39 H 0.3682 0.1604 0.1327 0.031 Uiso 1 1 calc R U . . .
C40 C 0.3643(3) 0.20239(15) 0.03795(19) 0.0379(8) Uani 1 1 d . . . . .
H40 H 0.4488 0.2296 0.0461 0.046 Uiso 1 1 calc R U . . .
C41 C 0.2889(4) 0.20390(15) -0.02510(18) 0.0413(9) Uani 1 1 d . . . . .
H41 H 0.3228 0.2315 -0.0605 0.050 Uiso 1 1 calc R U . . .
C42 C 0.1653(4) 0.16549(16) -0.03655(16) 0.0394(8) Uani 1 1 d . . . . .
H42 H 0.1125 0.1675 -0.0796 0.047 Uiso 1 1 calc R U . . .
C43 C 0.1169(3) 0.12372(14) 0.01424(14) 0.0291(6) Uani 1 1 d . . . . .
H43 H 0.0317 0.0970 0.0057 0.035 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
Br1 Cu1 2.3705(4) . ?
Cu1 P3 2.2361(6) . ?
Cu1 P1 2.2439(7) . ?
Cu1 O1 2.3807(16) . ?
P1 C1 1.822(2) . ?
P1 C38 1.823(3) . ?
P1 C7 1.831(2) . ?
P2 O1 1.4915(17) . ?
P2 C9 1.813(2) . ?
P2 C27 1.813(2) . ?
P2 C8 1.827(2) . ?
P3 C21 1.825(2) . ?
P3 C15 1.830(2) . ?
P3 C14 1.852(2) . ?
C1 C6 1.390(3) . ?
C1 C2 1.398(3) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C37 1.400(3) . ?
C7 C8 1.416(3) . ?
C8 C34 1.400(3) . ?
C9 C10 1.395(3) . ?
C9 C14 1.416(3) . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C15 C20 1.395(3) . ?
C15 C16 1.396(4) . ?
C16 C17 1.393(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.383(3) . ?
C21 C26 1.397(3) . ?
C22 C23 1.395(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.391(3) . ?
C27 C32 1.400(4) . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C34 C35 1.388(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.392(4) . ?
C38 C39 1.394(4) . ?
C39 C40 1.387(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(4) . ?
C42 H42 0.9500 . ?
C43 H43 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
P3 Cu1 P1 137.15(3) . . ?
P3 Cu1 Br1 117.01(2) . . ?
P1 Cu1 Br1 105.68(2) . . ?
P3 Cu1 O1 83.21(4) . . ?
P1 Cu1 O1 79.10(4) . . ?
Br1 Cu1 O1 119.40(4) . . ?
C1 P1 C38 102.69(11) . . ?
C1 P1 C7 106.07(11) . . ?
C38 P1 C7 105.25(11) . . ?
C1 P1 Cu1 112.97(8) . . ?
C38 P1 Cu1 119.33(9) . . ?
C7 P1 Cu1 109.47(7) . . ?
O1 P2 C9 112.84(10) . . ?
O1 P2 C27 109.87(10) . . ?
C9 P2 C27 108.85(11) . . ?
O1 P2 C8 115.62(10) . . ?
C9 P2 C8 103.62(10) . . ?
C27 P2 C8 105.53(11) . . ?
C21 P3 C15 104.25(11) . . ?
C21 P3 C14 100.82(10) . . ?
C15 P3 C14 102.36(11) . . ?
C21 P3 Cu1 118.24(8) . . ?
C15 P3 Cu1 107.17(8) . . ?
C14 P3 Cu1 121.76(8) . . ?
C6 C1 C2 119.3(2) . . ?
C6 C1 P1 122.70(18) . . ?
C2 C1 P1 117.89(19) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.3(2) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C37 C7 C8 118.5(2) . . ?
C37 C7 P1 120.62(18) . . ?
C8 C7 P1 119.94(17) . . ?
C34 C8 C7 119.0(2) . . ?
C34 C8 P2 116.49(17) . . ?
C7 C8 P2 124.47(17) . . ?
C10 C9 C14 119.4(2) . . ?
C10 C9 P2 119.38(18) . . ?
C14 C9 P2 120.91(18) . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 121.9(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C9 117.9(2) . . ?
C13 C14 P3 118.19(18) . . ?
C9 C14 P3 123.91(17) . . ?
C20 C15 C16 118.7(2) . . ?
C20 C15 P3 117.39(19) . . ?
C16 C15 P3 123.87(19) . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 120.3(2) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C22 C21 C26 119.0(2) . . ?
C22 C21 P3 124.03(18) . . ?
C26 C21 P3 116.87(18) . . ?
C21 C22 C23 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C28 C27 C32 119.1(2) . . ?
C28 C27 P2 115.93(19) . . ?
C32 C27 P2 124.94(19) . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
P2 O1 Cu1 112.47(9) . . ?
C35 C34 C8 121.2(2) . . ?
C35 C34 H34 119.4 . . ?
C8 C34 H34 119.4 . . ?
C36 C35 C34 119.8(2) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 119.9(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C7 121.4(2) . . ?
C36 C37 H37 119.3 . . ?
C7 C37 H37 119.3 . . ?
C43 C38 C39 119.0(3) . . ?
C43 C38 P1 123.8(2) . . ?
C39 C38 P1 117.2(2) . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.5(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C38 120.2(3) . . ?
C42 C43 H43 119.9 . . ?
C38 C43 H43 119.9 . . ?

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
C38 P1 C1 C6 120.9(2) . . . . ?
C7 P1 C1 C6 10.7(2) . . . . ?
Cu1 P1 C1 C6 -109.2(2) . . . . ?
C38 P1 C1 C2 -63.7(2) . . . . ?
C7 P1 C1 C2 -173.96(19) . . . . ?
Cu1 P1 C1 C2 66.1(2) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
P1 C1 C2 C3 -175.6(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
P1 C1 C6 C5 175.12(19) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C1 P1 C7 C37 103.7(2) . . . . ?
C38 P1 C7 C37 -4.7(2) . . . . ?
Cu1 P1 C7 C37 -134.12(17) . . . . ?
C1 P1 C7 C8 -87.48(19) . . . . ?
C38 P1 C7 C8 164.13(18) . . . . ?
Cu1 P1 C7 C8 34.71(19) . . . . ?
C37 C7 C8 C34 4.2(3) . . . . ?
P1 C7 C8 C34 -164.88(17) . . . . ?
C37 C7 C8 P2 -172.48(17) . . . . ?
P1 C7 C8 P2 18.5(3) . . . . ?
O1 P2 C8 C34 170.29(16) . . . . ?
C9 P2 C8 C34 46.3(2) . . . . ?
C27 P2 C8 C34 -68.1(2) . . . . ?
O1 P2 C8 C7 -13.0(2) . . . . ?
C9 P2 C8 C7 -136.97(19) . . . . ?
C27 P2 C8 C7 108.7(2) . . . . ?
O1 P2 C9 C10 143.27(19) . . . . ?
C27 P2 C9 C10 21.0(2) . . . . ?
C8 P2 C9 C10 -90.9(2) . . . . ?
O1 P2 C9 C14 -42.7(2) . . . . ?
C27 P2 C9 C14 -164.90(19) . . . . ?
C8 P2 C9 C14 83.1(2) . . . . ?
C14 C9 C10 C11 -3.5(4) . . . . ?
P2 C9 C10 C11 170.7(2) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C10 C11 C12 C13 3.0(4) . . . . ?
C11 C12 C13 C14 -2.2(4) . . . . ?
C12 C13 C14 C9 -1.4(4) . . . . ?
C12 C13 C14 P3 176.8(2) . . . . ?
C10 C9 C14 C13 4.2(3) . . . . ?
P2 C9 C14 C13 -169.87(18) . . . . ?
C10 C9 C14 P3 -173.89(19) . . . . ?
P2 C9 C14 P3 12.1(3) . . . . ?
C21 P3 C14 C13 28.3(2) . . . . ?
C15 P3 C14 C13 -79.1(2) . . . . ?
Cu1 P3 C14 C13 161.50(16) . . . . ?
C21 P3 C14 C9 -153.7(2) . . . . ?
C15 P3 C14 C9 99.0(2) . . . . ?
Cu1 P3 C14 C9 -20.4(2) . . . . ?
C21 P3 C15 C20 70.9(2) . . . . ?
C14 P3 C15 C20 175.59(18) . . . . ?
Cu1 P3 C15 C20 -55.24(19) . . . . ?
C21 P3 C15 C16 -112.4(2) . . . . ?
C14 P3 C15 C16 -7.7(2) . . . . ?
Cu1 P3 C15 C16 121.52(19) . . . . ?
C20 C15 C16 C17 0.0(4) . . . . ?
P3 C15 C16 C17 -176.72(19) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C15 -0.3(4) . . . . ?
C16 C15 C20 C19 0.1(3) . . . . ?
P3 C15 C20 C19 177.00(19) . . . . ?
C15 P3 C21 C22 7.0(2) . . . . ?
C14 P3 C21 C22 -98.8(2) . . . . ?
Cu1 P3 C21 C22 125.84(19) . . . . ?
C15 P3 C21 C26 -175.97(19) . . . . ?
C14 P3 C21 C26 78.2(2) . . . . ?
Cu1 P3 C21 C26 -57.1(2) . . . . ?
C26 C21 C22 C23 -0.7(4) . . . . ?
P3 C21 C22 C23 176.28(19) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C26 C21 -0.3(4) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
P3 C21 C26 C25 -176.2(2) . . . . ?
O1 P2 C27 C28 -12.0(2) . . . . ?
C9 P2 C27 C28 112.1(2) . . . . ?
C8 P2 C27 C28 -137.26(19) . . . . ?
O1 P2 C27 C32 166.1(2) . . . . ?
C9 P2 C27 C32 -69.9(2) . . . . ?
C8 P2 C27 C32 40.8(2) . . . . ?
C32 C27 C28 C29 0.5(4) . . . . ?
P2 C27 C28 C29 178.7(2) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C28 C29 C30 C31 -0.6(5) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C30 C31 C32 C27 1.1(4) . . . . ?
C28 C27 C32 C31 -1.3(4) . . . . ?
P2 C27 C32 C31 -179.3(2) . . . . ?
C9 P2 O1 Cu1 75.20(12) . . . . ?
C27 P2 O1 Cu1 -163.13(9) . . . . ?
C8 P2 O1 Cu1 -43.85(12) . . . . ?
C7 C8 C34 C35 -3.3(3) . . . . ?
P2 C8 C34 C35 173.66(19) . . . . ?
C8 C34 C35 C36 0.0(4) . . . . ?
C34 C35 C36 C37 2.3(4) . . . . ?
C35 C36 C37 C7 -1.3(4) . . . . ?
C8 C7 C37 C36 -2.0(4) . . . . ?
P1 C7 C37 C36 167.0(2) . . . . ?
C1 P1 C38 C43 -28.6(3) . . . . ?
C7 P1 C38 C43 82.2(2) . . . . ?
Cu1 P1 C38 C43 -154.5(2) . . . . ?
C1 P1 C38 C39 150.5(2) . . . . ?
C7 P1 C38 C39 -98.7(2) . . . . ?
Cu1 P1 C38 C39 24.7(2) . . . . ?
C43 C38 C39 C40 -1.3(4) . . . . ?
P1 C38 C39 C40 179.5(2) . . . . ?
C38 C39 C40 C41 0.3(4) . . . . ?
C39 C40 C41 C42 1.1(5) . . . . ?
C40 C41 C42 C43 -1.5(5) . . . . ?
C41 C42 C43 C38 0.5(5) . . . . ?
C39 C38 C43 C42 0.9(4) . . . . ?
P1 C38 C43 C42 -180.0(2) . . . . ?

_refine_diff_density_max         0.838
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1484968'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 Ag Cl O P3, C3 H6 O'
_chemical_formula_sum            'C45 H39 Ag Cl O2 P3'
_chemical_formula_weight         847.99

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'
O O 0.0106 0.0060 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.2147(10)
_cell_length_b                   10.9485(6)
_cell_length_c                   32.358(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.236(7)
_cell_angle_gamma                90
_cell_volume                     3966.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      30.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.148
_exptl_absorpt_coefficient_mu    0.734
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            47125
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.261
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7023
_reflns_number_gt                6259
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0554P)²+35.8045P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7023
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
C1 C 0.4692(4) 0.1275(4) 0.85899(13) 0.0134(9) Uani 1 1 d . . . . .
C2 C 0.3470(4) 0.0966(4) 0.85392(13) 0.0135(9) Uani 1 1 d . . . . .
C3 C 0.1624(4) -0.0893(4) 0.85340(14) 0.0140(9) Uani 1 1 d . . . . .
C4 C 0.0501(4) -0.0881(4) 0.83302(14) 0.0169(10) Uani 1 1 d . . . . .
H1 H 0.0402 -0.0543 0.8060 0.020 Uiso 1 1 calc R U . . .
C5 C -0.0484(4) -0.1362(4) 0.85187(15) 0.0197(10) Uani 1 1 d . . . . .
H2 H -0.1256 -0.1321 0.8382 0.024 Uiso 1 1 calc R U . . .
C6 C -0.0336(4) -0.1895(5) 0.89037(15) 0.0200(10) Uani 1 1 d . . . . .
H3 H -0.1000 -0.2244 0.9030 0.024 Uiso 1 1 calc R U . . .
C7 C 0.0793(4) -0.1923(4) 0.91077(14) 0.0180(10) Uani 1 1 d . . . . .
H4 H 0.0891 -0.2306 0.9371 0.022 Uiso 1 1 calc R U . . .
C8 C 0.1777(4) -0.1403(4) 0.89334(14) 0.0146(9) Uani 1 1 d . . . . .
C9 C 0.3124(4) -0.2555(4) 0.96115(14) 0.0172(10) Uani 1 1 d . . . . .
C10 C 0.2898(5) -0.2380(5) 1.00246(15) 0.0230(11) Uani 1 1 d . . . . .
H9 H 0.2706 -0.1587 1.0119 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2950(5) -0.3345(5) 1.03000(15) 0.0254(11) Uani 1 1 d . . . . .
H8 H 0.2787 -0.3213 1.0581 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3237(5) -0.4502(5) 1.01678(17) 0.0298(12) Uani 1 1 d . . . . .
H7 H 0.3287 -0.5162 1.0358 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3451(6) -0.4689(5) 0.97593(18) 0.0348(14) Uani 1 1 d . . . . .
H6 H 0.3632 -0.5488 0.9667 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3406(5) -0.3727(5) 0.94799(16) 0.0266(12) Uani 1 1 d . . . . .
H5 H 0.3568 -0.3867 0.9199 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3000(4) 0.0048(4) 0.95503(14) 0.0169(10) Uani 1 1 d . . . . .
C16 C 0.1888(5) 0.0376(5) 0.96865(16) 0.0251(11) Uani 1 1 d . . . . .
H10 H 0.1201 -0.0083 0.9598 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1773(5) 0.1366(5) 0.99493(17) 0.0291(12) Uani 1 1 d . . . . .
H11 H 0.1010 0.1586 1.0039 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2780(5) 0.2036(5) 1.00803(17) 0.0296(12) Uani 1 1 d . . . . .
H12 H 0.2708 0.2700 1.0266 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3874(5) 0.1738(5) 0.99409(17) 0.0275(12) Uani 1 1 d . . . . .
H13 H 0.4556 0.2210 1.0026 0.033 Uiso 1 1 calc R U . . .
C20 C 0.3993(5) 0.0748(5) 0.96755(15) 0.0225(11) Uani 1 1 d . . . . .
H14 H 0.4755 0.0549 0.9580 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2435(4) 0.0163(4) 0.77538(14) 0.0141(9) Uani 1 1 d . . . . .
C22 C 0.1856(4) 0.1274(4) 0.76814(15) 0.0179(10) Uani 1 1 d . . . . .
H19 H 0.1609 0.1746 0.7907 0.021 Uiso 1 1 calc R U . . .
C23 C 0.1638(4) 0.1691(5) 0.72791(15) 0.0192(10) Uani 1 1 d . . . . .
H18 H 0.1233 0.2444 0.7230 0.023 Uiso 1 1 calc R U . . .
C24 C 0.2013(4) 0.1011(5) 0.69494(15) 0.0214(10) Uani 1 1 d . . . . .
H17 H 0.1879 0.1306 0.6675 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2581(4) -0.0098(5) 0.70192(15) 0.0218(11) Uani 1 1 d . . . . .
H16 H 0.2831 -0.0566 0.6792 0.026 Uiso 1 1 calc R U . . .
C26 C 0.2786(4) -0.0528(5) 0.74207(15) 0.0191(10) Uani 1 1 d . . . . .
H15 H 0.3167 -0.1294 0.7468 0.023 Uiso 1 1 calc R U . . .
C27 C 0.2618(4) 0.1775(4) 0.86787(14) 0.0168(10) Uani 1 1 d . . . . .
H20 H 0.1797 0.1562 0.8651 0.020 Uiso 1 1 calc R U . . .
C28 C 0.2950(4) 0.2886(4) 0.88573(14) 0.0192(10) Uani 1 1 d . . . . .
H21 H 0.2361 0.3419 0.8955 0.023 Uiso 1 1 calc R U . . .
C29 C 0.4142(5) 0.3212(4) 0.88919(15) 0.0197(10) Uani 1 1 d . . . . .
H23 H 0.4372 0.3985 0.9004 0.024 Uiso 1 1 calc R U . . .
C30 C 0.5001(4) 0.2408(4) 0.87623(14) 0.0173(10) Uani 1 1 d . . . . .
H22 H 0.5820 0.2633 0.8792 0.021 Uiso 1 1 calc R U . . .
C31 C 0.7246(4) 0.0911(4) 0.86595(15) 0.0181(10) Uani 1 1 d . . . . .
C32 C 0.7734(4) 0.0589(5) 0.90482(16) 0.0225(11) Uani 1 1 d . . . . .
H28 H 0.7337 0.0010 0.9211 0.027 Uiso 1 1 calc R U . . .
C33 C 0.8804(5) 0.1109(6) 0.92009(17) 0.0296(13) Uani 1 1 d . . . . .
H27 H 0.9128 0.0895 0.9469 0.035 Uiso 1 1 calc R U . . .
C34 C 0.9395(5) 0.1936(6) 0.89626(18) 0.0318(13) Uani 1 1 d . . . . .
H24 H 1.0125 0.2290 0.9067 0.038 Uiso 1 1 calc R U . . .
C35 C 0.8921(5) 0.2248(5) 0.85711(18) 0.0303(12) Uani 1 1 d . . . . .
H25 H 0.9334 0.2807 0.8406 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7850(5) 0.1748(5) 0.84219(17) 0.0246(11) Uani 1 1 d . . . . .
H26 H 0.7523 0.1975 0.8156 0.029 Uiso 1 1 calc R U . . .
C37 C 0.5855(4) 0.0160(4) 0.79186(14) 0.0146(9) Uani 1 1 d . . . . .
C38 C 0.6223(4) -0.0882(4) 0.77182(15) 0.0176(10) Uani 1 1 d . . . . .
H33 H 0.6497 -0.1570 0.7875 0.021 Uiso 1 1 calc R U . . .
C39 C 0.6194(4) -0.0921(5) 0.72878(15) 0.0211(10) Uani 1 1 d . . . . .
H32 H 0.6462 -0.1630 0.7152 0.025 Uiso 1 1 calc R U . . .
C40 C 0.5774(4) 0.0072(5) 0.70581(15) 0.0215(11) Uani 1 1 d . . . . .
H31 H 0.5735 0.0035 0.6764 0.026 Uiso 1 1 calc R U . . .
C41 C 0.5410(4) 0.1121(5) 0.72565(15) 0.0204(10) Uani 1 1 d . . . . .
H30 H 0.5130 0.1805 0.7099 0.024 Uiso 1 1 calc R U . . .
C42 C 0.5455(4) 0.1166(4) 0.76858(15) 0.0176(10) Uani 1 1 d . . . . .
H29 H 0.5213 0.1886 0.7822 0.021 Uiso 1 1 calc R U . . .
C43 C 0.8863(6) 0.0481(7) 0.6655(2) 0.0472(17) Uani 1 1 d . . . . .
H34 H 0.9097 -0.0204 0.6482 0.071 Uiso 1 1 calc R U . . .
H36 H 0.9359 0.1194 0.6601 0.071 Uiso 1 1 calc R U . . .
H39 H 0.8021 0.0680 0.6589 0.071 Uiso 1 1 calc R U . . .
C44 C 0.9031(5) 0.0135(6) 0.7098(2) 0.0337(13) Uani 1 1 d . . . . .
C45 C 0.8704(5) 0.1073(7) 0.7407(2) 0.0416(15) Uani 1 1 d . . . . .
H35 H 0.9098 0.1847 0.7348 0.062 Uiso 1 1 calc R U . . .
H37 H 0.8963 0.0797 0.7686 0.062 Uiso 1 1 calc R U . . .
H38 H 0.7836 0.1189 0.7391 0.062 Uiso 1 1 calc R U . . .
O2 O 0.3778(3) -0.1405(3) 0.82238(10) 0.0159(7) Uani 1 1 d . . . . .
O3 O 0.9409(4) -0.0858(4) 0.72067(17) 0.0530(13) Uani 1 1 d . . . . .
P1 P 0.58532(10) 0.01524(11) 0.84843(4) 0.0139(3) Uani 1 1 d . . . . .
P2 P 0.29130(10) -0.03909(11) 0.82619(3) 0.0126(2) Uani 1 1 d . . . . .
P3 P 0.32259(11) -0.13152(11) 0.92366(4) 0.0161(3) Uani 1 1 d . . . . .
Cl1 Cl 0.61522(13) -0.36897(13) 0.89224(4) 0.0323(3) Uani 1 1 d . . . . .
Ag1 Ag 0.51906(4) -0.16873(4) 0.88567(2) 0.02508(14) 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
C1 C30 1.395(7) . ?
C1 C2 1.412(6) . ?
C1 P1 1.837(5) . ?
C2 C27 1.397(6) . ?
C2 P2 1.827(5) . ?
C3 C4 1.389(6) . ?
C3 C8 1.409(6) . ?
C3 P2 1.820(5) . ?
C4 C5 1.395(7) . ?
C4 H1 0.9500 . ?
C5 C6 1.378(7) . ?
C5 H2 0.9500 . ?
C6 C7 1.394(7) . ?
C6 H3 0.9500 . ?
C7 C8 1.390(7) . ?
C7 H4 0.9500 . ?
C8 P3 1.853(5) . ?
C9 C10 1.388(7) . ?
C9 C14 1.394(7) . ?
C9 P3 1.828(5) . ?
C10 C11 1.381(7) . ?
C10 H9 0.9500 . ?
C11 C12 1.380(8) . ?
C11 H8 0.9500 . ?
C12 C13 1.372(8) . ?
C12 H7 0.9500 . ?
C13 C14 1.387(8) . ?
C13 H6 0.9500 . ?
C14 H5 0.9500 . ?
C15 C20 1.393(7) . ?
C15 C16 1.393(7) . ?
C15 P3 1.830(5) . ?
C16 C17 1.388(8) . ?
C16 H10 0.9500 . ?
C17 C18 1.392(8) . ?
C17 H11 0.9500 . ?
C18 C19 1.371(8) . ?
C18 H12 0.9500 . ?
C19 C20 1.395(8) . ?
C19 H13 0.9500 . ?
C20 H14 0.9500 . ?
C21 C26 1.392(7) . ?
C21 C22 1.392(7) . ?
C21 P2 1.805(5) . ?
C22 C23 1.388(7) . ?
C22 H19 0.9500 . ?
C23 C24 1.386(7) . ?
C23 H18 0.9500 . ?
C24 C25 1.384(7) . ?
C24 H17 0.9500 . ?
C25 C26 1.389(7) . ?
C25 H16 0.9500 . ?
C26 H15 0.9500 . ?
C27 C28 1.388(7) . ?
C27 H20 0.9500 . ?
C28 C29 1.381(7) . ?
C28 H21 0.9500 . ?
C29 C30 1.388(7) . ?
C29 H23 0.9500 . ?
C30 H22 0.9500 . ?
C31 C32 1.389(7) . ?
C31 C36 1.396(7) . ?
C31 P1 1.831(5) . ?
C32 C33 1.393(7) . ?
C32 H28 0.9500 . ?
C33 C34 1.383(9) . ?
C33 H27 0.9500 . ?
C34 C35 1.389(8) . ?
C34 H24 0.9500 . ?
C35 C36 1.382(8) . ?
C35 H25 0.9500 . ?
C36 H26 0.9500 . ?
C37 C38 1.387(7) . ?
C37 C42 1.394(7) . ?
C37 P1 1.831(5) . ?
C38 C39 1.392(7) . ?
C38 H33 0.9500 . ?
C39 C40 1.384(7) . ?
C39 H32 0.9500 . ?
C40 C41 1.388(7) . ?
C40 H31 0.9500 . ?
C41 C42 1.388(7) . ?
C41 H30 0.9500 . ?
C42 H29 0.9500 . ?
C43 C44 1.486(9) . ?
C43 H34 0.9800 . ?
C43 H36 0.9800 . ?
C43 H39 0.9800 . ?
C44 O3 1.211(8) . ?
C44 C45 1.493(9) . ?
C45 H35 0.9800 . ?
C45 H37 0.9800 . ?
C45 H38 0.9800 . ?
O2 P2 1.485(3) . ?
O2 Ag1 2.536(3) . ?
P1 Ag1 2.4825(12) . ?
P3 Ag1 2.6149(13) . ?
Cl1 Ag1 2.4471(13) . ?

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
C30 C1 C2 118.5(4) . . ?
C30 C1 P1 120.4(3) . . ?
C2 C1 P1 120.7(3) . . ?
C27 C2 C1 119.2(4) . . ?
C27 C2 P2 116.9(3) . . ?
C1 C2 P2 123.7(3) . . ?
C4 C3 C8 120.0(4) . . ?
C4 C3 P2 119.4(4) . . ?
C8 C3 P2 120.3(3) . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H1 119.7 . . ?
C5 C4 H1 119.7 . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H2 120.1 . . ?
C4 C5 H2 120.1 . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H3 120.1 . . ?
C7 C6 H3 120.1 . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H4 119.4 . . ?
C6 C7 H4 119.4 . . ?
C7 C8 C3 118.4(4) . . ?
C7 C8 P3 120.0(4) . . ?
C3 C8 P3 121.5(3) . . ?
C10 C9 C14 118.6(4) . . ?
C10 C9 P3 123.9(4) . . ?
C14 C9 P3 117.2(4) . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H9 119.6 . . ?
C9 C10 H9 119.6 . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H8 119.9 . . ?
C10 C11 H8 119.9 . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H7 120.2 . . ?
C11 C12 H7 120.2 . . ?
C12 C13 C14 120.8(5) . . ?
C12 C13 H6 119.6 . . ?
C14 C13 H6 119.6 . . ?
C13 C14 C9 120.0(5) . . ?
C13 C14 H5 120.0 . . ?
C9 C14 H5 120.0 . . ?
C20 C15 C16 118.7(5) . . ?
C20 C15 P3 118.5(4) . . ?
C16 C15 P3 122.7(4) . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H10 119.6 . . ?
C15 C16 H10 119.6 . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H11 120.2 . . ?
C18 C17 H11 120.2 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H12 120.0 . . ?
C17 C18 H12 120.0 . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H13 119.8 . . ?
C20 C19 H13 119.8 . . ?
C15 C20 C19 120.3(5) . . ?
C15 C20 H14 119.8 . . ?
C19 C20 H14 119.8 . . ?
C26 C21 C22 119.6(4) . . ?
C26 C21 P2 116.1(4) . . ?
C22 C21 P2 124.0(4) . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H19 120.0 . . ?
C21 C22 H19 120.0 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H18 120.0 . . ?
C22 C23 H18 120.0 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H17 119.9 . . ?
C23 C24 H17 119.9 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H16 120.0 . . ?
C26 C25 H16 120.0 . . ?
C25 C26 C21 120.1(5) . . ?
C25 C26 H15 119.9 . . ?
C21 C26 H15 119.9 . . ?
C28 C27 C2 121.2(4) . . ?
C28 C27 H20 119.4 . . ?
C2 C27 H20 119.4 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H21 120.1 . . ?
C27 C28 H21 120.1 . . ?
C28 C29 C30 119.8(4) . . ?
C28 C29 H23 120.1 . . ?
C30 C29 H23 120.1 . . ?
C29 C30 C1 121.6(4) . . ?
C29 C30 H22 119.2 . . ?
C1 C30 H22 119.2 . . ?
C32 C31 C36 119.1(5) . . ?
C32 C31 P1 116.8(4) . . ?
C36 C31 P1 124.0(4) . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H28 119.8 . . ?
C33 C32 H28 119.8 . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H27 120.0 . . ?
C32 C33 H27 120.0 . . ?
C33 C34 C35 120.0(5) . . ?
C33 C34 H24 120.0 . . ?
C35 C34 H24 120.0 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H25 120.0 . . ?
C34 C35 H25 120.0 . . ?
C35 C36 C31 120.5(5) . . ?
C35 C36 H26 119.8 . . ?
C31 C36 H26 119.8 . . ?
C38 C37 C42 119.5(4) . . ?
C38 C37 P1 118.8(4) . . ?
C42 C37 P1 121.7(4) . . ?
C37 C38 C39 120.2(5) . . ?
C37 C38 H33 119.9 . . ?
C39 C38 H33 119.9 . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H32 119.9 . . ?
C38 C39 H32 119.9 . . ?
C39 C40 C41 120.1(5) . . ?
C39 C40 H31 120.0 . . ?
C41 C40 H31 120.0 . . ?
C42 C41 C40 119.8(5) . . ?
C42 C41 H30 120.1 . . ?
C40 C41 H30 120.1 . . ?
C41 C42 C37 120.3(5) . . ?
C41 C42 H29 119.8 . . ?
C37 C42 H29 119.8 . . ?
C44 C43 H34 109.5 . . ?
C44 C43 H36 109.5 . . ?
H34 C43 H36 109.5 . . ?
C44 C43 H39 109.5 . . ?
H34 C43 H39 109.5 . . ?
H36 C43 H39 109.5 . . ?
O3 C44 C43 122.1(6) . . ?
O3 C44 C45 121.2(6) . . ?
C43 C44 C45 116.7(6) . . ?
C44 C45 H35 109.5 . . ?
C44 C45 H37 109.5 . . ?
H35 C45 H37 109.5 . . ?
C44 C45 H38 109.5 . . ?
H35 C45 H38 109.5 . . ?
H37 C45 H38 109.5 . . ?
P2 O2 Ag1 113.93(17) . . ?
C31 P1 C37 105.0(2) . . ?
C31 P1 C1 103.9(2) . . ?
C37 P1 C1 102.9(2) . . ?
C31 P1 Ag1 119.42(16) . . ?
C37 P1 Ag1 120.43(16) . . ?
C1 P1 Ag1 102.59(15) . . ?
O2 P2 C21 109.8(2) . . ?
O2 P2 C3 110.8(2) . . ?
C21 P2 C3 109.8(2) . . ?
O2 P2 C2 116.2(2) . . ?
C21 P2 C2 104.5(2) . . ?
C3 P2 C2 105.5(2) . . ?
C9 P3 C15 102.8(2) . . ?
C9 P3 C8 103.1(2) . . ?
C15 P3 C8 101.0(2) . . ?
C9 P3 Ag1 106.40(16) . . ?
C15 P3 Ag1 122.29(16) . . ?
C8 P3 Ag1 118.70(15) . . ?
Cl1 Ag1 P1 128.79(5) . . ?
Cl1 Ag1 O2 115.55(8) . . ?
P1 Ag1 O2 72.51(8) . . ?
Cl1 Ag1 P3 118.53(5) . . ?
P1 Ag1 P3 112.65(4) . . ?
O2 Ag1 P3 81.74(8) . . ?

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
C30 C1 C2 C27 -2.7(6) . . . . ?
P1 C1 C2 C27 170.8(3) . . . . ?
C30 C1 C2 P2 172.2(3) . . . . ?
P1 C1 C2 P2 -14.4(5) . . . . ?
C8 C3 C4 C5 0.5(7) . . . . ?
P2 C3 C4 C5 174.3(4) . . . . ?
C3 C4 C5 C6 -2.5(7) . . . . ?
C4 C5 C6 C7 1.7(7) . . . . ?
C5 C6 C7 C8 1.1(7) . . . . ?
C6 C7 C8 C3 -3.1(7) . . . . ?
C6 C7 C8 P3 173.6(4) . . . . ?
C4 C3 C8 C7 2.3(7) . . . . ?
P2 C3 C8 C7 -171.5(3) . . . . ?
C4 C3 C8 P3 -174.4(3) . . . . ?
P2 C3 C8 P3 11.8(5) . . . . ?
C14 C9 C10 C11 -0.1(8) . . . . ?
P3 C9 C10 C11 -173.5(4) . . . . ?
C9 C10 C11 C12 0.5(8) . . . . ?
C10 C11 C12 C13 -1.1(9) . . . . ?
C11 C12 C13 C14 1.4(10) . . . . ?
C12 C13 C14 C9 -1.0(10) . . . . ?
C10 C9 C14 C13 0.4(8) . . . . ?
P3 C9 C14 C13 174.2(5) . . . . ?
C20 C15 C16 C17 -1.4(8) . . . . ?
P3 C15 C16 C17 175.2(4) . . . . ?
C15 C16 C17 C18 -0.3(8) . . . . ?
C16 C17 C18 C19 1.8(8) . . . . ?
C17 C18 C19 C20 -1.5(8) . . . . ?
C16 C15 C20 C19 1.6(7) . . . . ?
P3 C15 C20 C19 -175.1(4) . . . . ?
C18 C19 C20 C15 -0.2(8) . . . . ?
C26 C21 C22 C23 -0.4(7) . . . . ?
P2 C21 C22 C23 172.8(4) . . . . ?
C21 C22 C23 C24 -0.9(7) . . . . ?
C22 C23 C24 C25 1.4(7) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C24 C25 C26 C21 -0.8(7) . . . . ?
C22 C21 C26 C25 1.3(7) . . . . ?
P2 C21 C26 C25 -172.4(4) . . . . ?
C1 C2 C27 C28 1.4(7) . . . . ?
P2 C2 C27 C28 -173.8(4) . . . . ?
C2 C27 C28 C29 1.2(7) . . . . ?
C27 C28 C29 C30 -2.5(7) . . . . ?
C28 C29 C30 C1 1.1(7) . . . . ?
C2 C1 C30 C29 1.5(7) . . . . ?
P1 C1 C30 C29 -172.0(4) . . . . ?
C36 C31 C32 C33 1.0(7) . . . . ?
P1 C31 C32 C33 178.9(4) . . . . ?
C31 C32 C33 C34 -1.0(8) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
C33 C34 C35 C36 1.0(8) . . . . ?
C34 C35 C36 C31 -1.1(8) . . . . ?
C32 C31 C36 C35 0.1(8) . . . . ?
P1 C31 C36 C35 -177.7(4) . . . . ?
C42 C37 C38 C39 0.0(7) . . . . ?
P1 C37 C38 C39 177.6(4) . . . . ?
C37 C38 C39 C40 -1.3(7) . . . . ?
C38 C39 C40 C41 1.6(7) . . . . ?
C39 C40 C41 C42 -0.7(7) . . . . ?
C40 C41 C42 C37 -0.6(7) . . . . ?
C38 C37 C42 C41 0.9(7) . . . . ?
P1 C37 C42 C41 -176.7(4) . . . . ?
C32 C31 P1 C37 -152.9(4) . . . . ?
C36 C31 P1 C37 24.9(5) . . . . ?
C32 C31 P1 C1 99.3(4) . . . . ?
C36 C31 P1 C1 -82.9(5) . . . . ?
C32 C31 P1 Ag1 -14.1(4) . . . . ?
C36 C31 P1 Ag1 163.7(4) . . . . ?
C38 C37 P1 C31 98.3(4) . . . . ?
C42 C37 P1 C31 -84.1(4) . . . . ?
C38 C37 P1 C1 -153.3(4) . . . . ?
C42 C37 P1 C1 24.3(4) . . . . ?
C38 C37 P1 Ag1 -40.1(4) . . . . ?
C42 C37 P1 Ag1 137.6(3) . . . . ?
C30 C1 P1 C31 0.7(4) . . . . ?
C2 C1 P1 C31 -172.7(4) . . . . ?
C30 C1 P1 C37 -108.6(4) . . . . ?
C2 C1 P1 C37 78.0(4) . . . . ?
C30 C1 P1 Ag1 125.7(3) . . . . ?
C2 C1 P1 Ag1 -47.7(4) . . . . ?
Ag1 O2 P2 C21 154.93(18) . . . . ?
Ag1 O2 P2 C3 -83.6(2) . . . . ?
Ag1 O2 P2 C2 36.7(3) . . . . ?
C26 C21 P2 O2 9.1(4) . . . . ?
C22 C21 P2 O2 -164.3(4) . . . . ?
C26 C21 P2 C3 -112.9(4) . . . . ?
C22 C21 P2 C3 73.7(4) . . . . ?
C26 C21 P2 C2 134.4(4) . . . . ?
C22 C21 P2 C2 -39.1(4) . . . . ?
C4 C3 P2 O2 -117.3(4) . . . . ?
C8 C3 P2 O2 56.5(4) . . . . ?
C4 C3 P2 C21 4.1(4) . . . . ?
C8 C3 P2 C21 177.9(4) . . . . ?
C4 C3 P2 C2 116.2(4) . . . . ?
C8 C3 P2 C2 -70.0(4) . . . . ?
C27 C2 P2 O2 -162.7(3) . . . . ?
C1 C2 P2 O2 22.3(4) . . . . ?
C27 C2 P2 C21 76.2(4) . . . . ?
C1 C2 P2 C21 -98.8(4) . . . . ?
C27 C2 P2 C3 -39.6(4) . . . . ?
C1 C2 P2 C3 145.5(4) . . . . ?
C10 C9 P3 C15 1.2(5) . . . . ?
C14 C9 P3 C15 -172.2(4) . . . . ?
C10 C9 P3 C8 -103.5(4) . . . . ?
C14 C9 P3 C8 83.0(4) . . . . ?
C10 C9 P3 Ag1 130.9(4) . . . . ?
C14 C9 P3 Ag1 -42.6(4) . . . . ?
C20 C15 P3 C9 102.7(4) . . . . ?
C16 C15 P3 C9 -73.8(4) . . . . ?
C20 C15 P3 C8 -150.9(4) . . . . ?
C16 C15 P3 C8 32.5(5) . . . . ?
C20 C15 P3 Ag1 -16.3(4) . . . . ?
C16 C15 P3 Ag1 167.1(3) . . . . ?
C7 C8 P3 C9 24.5(4) . . . . ?
C3 C8 P3 C9 -158.9(4) . . . . ?
C7 C8 P3 C15 -81.6(4) . . . . ?
C3 C8 P3 C15 95.0(4) . . . . ?
C7 C8 P3 Ag1 141.7(3) . . . . ?
C3 C8 P3 Ag1 -41.7(4) . . . . ?

_refine_diff_density_max         7.526
_refine_diff_density_min         -2.490
_refine_diff_density_rms         0.126



####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1484969'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 Ag Br O P3, C H2 Cl2'
_chemical_formula_sum            'C43 H35 Ag Br Cl2 O P3'
_chemical_formula_weight         919.29

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.327(10)
_cell_length_b                   20.137(19)
_cell_length_c                   16.354(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.815(11)
_cell_angle_gamma                90
_cell_volume                     3886(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9768
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      34.89


_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    1.842
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            77940
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.648
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6843
_reflns_number_gt                5956
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'


_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)+(0.0309P)²+1.5685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6843
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0562
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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_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
C13 C 0.91390(18) 0.69696(10) 0.24415(13) 0.0139(5) Uani 1 1 d . . . . .
C18 C 0.95999(19) 0.66402(11) 0.18671(14) 0.0179(5) Uani 1 1 d . . . . .
H18 H 1.0213 0.6839 0.1715 0.021 Uiso 1 1 calc R U . . .
C17 C 0.9187(2) 0.60271(11) 0.15109(15) 0.0219(5) Uani 1 1 d . . . . .
H17 H 0.9512 0.5818 0.1117 0.026 Uiso 1 1 calc R U . . .
C16 C 0.8308(2) 0.57270(11) 0.17300(15) 0.0211(5) Uani 1 1 d . . . . .
H16 H 0.8036 0.5305 0.1499 0.025 Uiso 1 1 calc R U . . .
C15 C 0.7819(2) 0.60476(11) 0.22956(14) 0.0181(5) Uani 1 1 d . . . . .
H15 H 0.7207 0.5841 0.2440 0.022 Uiso 1 1 calc R U . . .
C14 C 0.82125(18) 0.66660(10) 0.26539(13) 0.0136(5) Uani 1 1 d . . . . .
C25 C 0.84178(18) 0.71844(10) 0.43684(13) 0.0123(4) Uani 1 1 d . . . . .
C30 C 0.85010(18) 0.77599(10) 0.48909(14) 0.0129(5) Uani 1 1 d . . . . .
C29 C 0.92116(18) 0.77285(11) 0.57290(14) 0.0157(5) Uani 1 1 d . . . . .
H29 H 0.9252 0.8100 0.6095 0.019 Uiso 1 1 calc R U . . .
C28 C 0.98623(19) 0.71681(11) 0.60435(15) 0.0179(5) Uani 1 1 d . . . . .
H28 H 1.0337 0.7161 0.6616 0.022 Uiso 1 1 calc R U . . .
C27 C 0.98160(18) 0.66208(11) 0.55199(14) 0.0169(5) Uani 1 1 d . . . . .
H27 H 1.0277 0.6244 0.5725 0.020 Uiso 1 1 calc R U . . .
C26 C 0.90920(18) 0.66283(11) 0.46954(14) 0.0155(5) Uani 1 1 d . . . . .
H26 H 0.9050 0.6249 0.4343 0.019 Uiso 1 1 calc R U . . .
C31 C 0.63664(19) 0.84686(11) 0.43298(14) 0.0160(5) Uani 1 1 d . . . . .
C36 C 0.5983(2) 0.80502(12) 0.48651(15) 0.0210(5) Uani 1 1 d . . . . .
H36 H 0.6514 0.7809 0.5301 0.025 Uiso 1 1 calc R U . . .
C35 C 0.4831(2) 0.79834(12) 0.47673(16) 0.0260(6) Uani 1 1 d . . . . .
H35 H 0.4575 0.7694 0.5131 0.031 Uiso 1 1 calc R U . . .
C34 C 0.4062(2) 0.83379(14) 0.41420(17) 0.0318(6) Uani 1 1 d . . . . .
H34 H 0.3275 0.8299 0.4082 0.038 Uiso 1 1 calc R U . . .
C33 C 0.4433(2) 0.87513(14) 0.35989(19) 0.0368(7) Uani 1 1 d . . . . .
H33 H 0.3899 0.8992 0.3165 0.044 Uiso 1 1 calc R U . . .
C32 C 0.5583(2) 0.88144(12) 0.36878(17) 0.0266(6) Uani 1 1 d . . . . .
H32 H 0.5835 0.9093 0.3311 0.032 Uiso 1 1 calc R U . . .
C37 C 0.8372(2) 0.91648(10) 0.52996(14) 0.0173(5) Uani 1 1 d . . . . .
C38 C 0.9510(2) 0.93461(13) 0.55558(19) 0.0340(7) Uani 1 1 d . . . . .
H38 H 1.0016 0.9143 0.5290 0.041 Uiso 1 1 calc R U . . .
C39 C 0.9926(3) 0.98169(13) 0.61897(19) 0.0386(7) Uani 1 1 d . . . . .
H39 H 1.0710 0.9924 0.6361 0.046 Uiso 1 1 calc R U . . .
C40 C 0.9206(3) 1.01260(13) 0.65669(18) 0.0381(7) Uani 1 1 d . . . . .
H40 H 0.9489 1.0443 0.7008 0.046 Uiso 1 1 calc R U . . .
C41 C 0.8071(3) 0.99745(16) 0.6303(2) 0.0538(10) Uani 1 1 d . . . . .
H41 H 0.7565 1.0204 0.6545 0.065 Uiso 1 1 calc R U . . .
C42 C 0.7651(3) 0.94873(14) 0.56834(19) 0.0390(7) Uani 1 1 d . . . . .
H42 H 0.6869 0.9376 0.5524 0.047 Uiso 1 1 calc R U . . .
C19 C 0.63444(19) 0.65231(11) 0.34526(14) 0.0159(5) Uani 1 1 d . . . . .
C20 C 0.5232(2) 0.67613(12) 0.31927(16) 0.0255(6) Uani 1 1 d . . . . .
H20 H 0.5073 0.7188 0.2939 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4361(2) 0.63694(13) 0.33073(19) 0.0351(7) Uani 1 1 d . . . . .
H21 H 0.3606 0.6532 0.3135 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4580(2) 0.57445(13) 0.36685(18) 0.0310(6) Uani 1 1 d . . . . .
H22 H 0.3976 0.5478 0.3737 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5679(2) 0.55080(12) 0.39293(16) 0.0253(6) Uani 1 1 d . . . . .
H23 H 0.5830 0.5079 0.4178 0.030 Uiso 1 1 calc R U . . .
C24 C 0.6561(2) 0.58954(11) 0.38284(15) 0.0194(5) Uani 1 1 d . . . . .
H24 H 0.7316 0.5733 0.4016 0.023 Uiso 1 1 calc R U . . .
C1 C 1.05765(19) 0.80678(10) 0.21892(14) 0.0158(5) Uani 1 1 d . . . . .
C6 C 1.0098(2) 0.85320(11) 0.15533(15) 0.0198(5) Uani 1 1 d . . . . .
H6 H 0.9351 0.8690 0.1485 0.024 Uiso 1 1 calc R U . . .
C5 C 1.0711(2) 0.87650(12) 0.10181(16) 0.0268(6) Uani 1 1 d . . . . .
H5 H 1.0373 0.9074 0.0579 0.032 Uiso 1 1 calc R U . . .
C4 C 1.1806(2) 0.85504(12) 0.11204(17) 0.0281(6) Uani 1 1 d . . . . .
H4 H 1.2220 0.8709 0.0752 0.034 Uiso 1 1 calc R U . . .
C3 C 1.2298(2) 0.81034(13) 0.17627(17) 0.0286(6) Uani 1 1 d . . . . .
H3 H 1.3056 0.7962 0.1841 0.034 Uiso 1 1 calc R U . . .
C2 C 1.1689(2) 0.78589(12) 0.22958(16) 0.0244(6) Uani 1 1 d . . . . .
H2 H 1.2032 0.7549 0.2733 0.029 Uiso 1 1 calc R U . . .
C7 C 1.08292(18) 0.75529(10) 0.38706(14) 0.0138(5) Uani 1 1 d . . . . .
C12 C 1.11189(19) 0.80275(11) 0.45165(15) 0.0177(5) Uani 1 1 d . . . . .
H12 H 1.0763 0.8451 0.4430 0.021 Uiso 1 1 calc R U . . .
C11 C 1.1925(2) 0.78871(12) 0.52863(16) 0.0228(5) Uani 1 1 d . . . . .
H11 H 1.2116 0.8212 0.5726 0.027 Uiso 1 1 calc R U . . .
C10 C 1.2449(2) 0.72713(12) 0.54093(16) 0.0244(6) Uani 1 1 d . . . . .
H10 H 1.2989 0.7171 0.5940 0.029 Uiso 1 1 calc R U . . .
C9 C 1.2192(2) 0.68010(12) 0.47647(16) 0.0241(6) Uani 1 1 d . . . . .
H9 H 1.2571 0.6385 0.4848 0.029 Uiso 1 1 calc R U . . .
C8 C 1.13808(19) 0.69363(11) 0.39975(16) 0.0204(5) Uani 1 1 d . . . . .
H8 H 1.1199 0.6611 0.3558 0.024 Uiso 1 1 calc R U . . .
C43 C 1.5674(3) 1.00818(18) 0.84547(19) 0.0484(8) Uani 1 1 d . . . . .
H43A H 1.4907 0.9889 0.8220 0.058 Uiso 1 1 calc R U . . .
H43B H 1.5608 1.0570 0.8387 0.058 Uiso 1 1 calc R U . . .
P1 P 0.97373(5) 0.77852(3) 0.28880(4) 0.01299(12) Uani 1 1 d . . . . .
P2 P 0.74289(5) 0.70838(3) 0.33046(4) 0.01244(12) Uani 1 1 d . . . . .
P3 P 0.78727(5) 0.85592(3) 0.44282(4) 0.01330(12) Uani 1 1 d . . . . .
Br1 Br 0.73230(2) 0.94179(2) 0.18119(2) 0.02041(7) Uani 1 1 d . . . . .
Ag1 Ag 0.83125(2) 0.86223(2) 0.30274(2) 0.01527(6) Uani 1 1 d . . . . .
Cl1 Cl 1.65666(6) 0.97767(3) 0.78743(5) 0.03759(17) Uani 1 1 d . . . . .
Cl2 Cl 1.61917(7) 0.98852(3) 0.95526(5) 0.04039(18) Uani 1 1 d . . . . .
O1 O 0.68843(12) 0.77085(7) 0.28899(9) 0.0157(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C13 C18 1.398(3) . ?
C13 C14 1.424(3) . ?
C13 P1 1.861(3) . ?
C18 C17 1.397(3) . ?
C18 H18 0.9500 . ?
C17 C16 1.375(3) . ?
C17 H17 0.9500 . ?
C16 C15 1.399(3) . ?
C16 H16 0.9500 . ?
C15 C14 1.402(3) . ?
C15 H15 0.9500 . ?
C14 P2 1.835(2) . ?
C25 C26 1.405(3) . ?
C25 C30 1.426(3) . ?
C25 P2 1.824(2) . ?
C30 C29 1.398(3) . ?
C30 P3 1.850(3) . ?
C29 C28 1.394(3) . ?
C29 H29 0.9500 . ?
C28 C27 1.387(3) . ?
C28 H28 0.9500 . ?
C27 C26 1.385(3) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.390(3) . ?
C31 C36 1.392(3) . ?
C31 P3 1.826(3) . ?
C36 C35 1.389(4) . ?
C36 H36 0.9500 . ?
C35 C34 1.376(4) . ?
C35 H35 0.9500 . ?
C34 C33 1.388(4) . ?
C34 H34 0.9500 . ?
C33 C32 1.388(4) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
C37 C42 1.388(3) . ?
C37 C38 1.392(4) . ?
C37 P3 1.841(2) . ?
C38 C39 1.389(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.368(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.374(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C19 C24 1.397(3) . ?
C19 C20 1.398(3) . ?
C19 P2 1.819(2) . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C1 C6 1.396(3) . ?
C1 C2 1.397(3) . ?
C1 P1 1.840(2) . ?
C6 C5 1.393(3) . ?
C6 H6 0.9500 . ?
C5 C4 1.381(4) . ?
C5 H5 0.9500 . ?
C4 C3 1.383(4) . ?
C4 H4 0.9500 . ?
C3 C2 1.394(3) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C7 C12 1.392(3) . ?
C7 C8 1.402(3) . ?
C7 P1 1.833(2) . ?
C12 C11 1.389(3) . ?
C12 H12 0.9500 . ?
C11 C10 1.386(4) . ?
C11 H11 0.9500 . ?
C10 C9 1.384(4) . ?
C10 H10 0.9500 . ?
C9 C8 1.386(4) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C43 Cl1 1.759(3) . ?
C43 Cl2 1.768(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
P1 Ag1 2.4919(16) . ?
P2 O1 1.4933(18) . ?
P3 Ag1 2.5053(19) . ?
Br1 Ag1 2.5698(15) . ?
Ag1 O1 2.511(2) . ?

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
C18 C13 C14 118.1(2) . . ?
C18 C13 P1 119.37(17) . . ?
C14 C13 P1 122.54(16) . . ?
C17 C18 C13 122.0(2) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C15 C14 121.5(2) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 P2 118.25(17) . . ?
C13 C14 P2 122.57(16) . . ?
C26 C25 C30 119.2(2) . . ?
C26 C25 P2 115.67(16) . . ?
C30 C25 P2 125.04(16) . . ?
C29 C30 C25 117.83(19) . . ?
C29 C30 P3 120.63(16) . . ?
C25 C30 P3 120.86(17) . . ?
C28 C29 C30 121.9(2) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C27 C28 C29 119.9(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C26 C27 C28 119.5(2) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C26 C25 121.5(2) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C32 C31 C36 119.4(2) . . ?
C32 C31 P3 118.86(18) . . ?
C36 C31 P3 121.75(18) . . ?
C35 C36 C31 120.5(2) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C34 C35 C36 119.8(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C42 C37 C38 117.5(2) . . ?
C42 C37 P3 123.1(2) . . ?
C38 C37 P3 119.26(18) . . ?
C39 C38 C37 121.7(2) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 119.4(3) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 120.9(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C37 C42 C41 120.3(3) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C24 C19 C20 119.4(2) . . ?
C24 C19 P2 124.46(18) . . ?
C20 C19 P2 116.15(18) . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C6 C1 C2 118.9(2) . . ?
C6 C1 P1 118.55(17) . . ?
C2 C1 P1 122.53(18) . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C12 C7 C8 119.3(2) . . ?
C12 C7 P1 116.87(17) . . ?
C8 C7 P1 123.87(17) . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
Cl1 C43 Cl2 111.80(17) . . ?
Cl1 C43 H43A 109.3 . . ?
Cl2 C43 H43A 109.3 . . ?
Cl1 C43 H43B 109.3 . . ?
Cl2 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C7 P1 C1 102.78(12) . . ?
C7 P1 C13 103.06(10) . . ?
C1 P1 C13 105.04(10) . . ?
C7 P1 Ag1 116.78(8) . . ?
C1 P1 Ag1 112.67(9) . . ?
C13 P1 Ag1 115.03(9) . . ?
O1 P2 C19 109.40(11) . . ?
O1 P2 C25 115.36(10) . . ?
C19 P2 C25 104.85(11) . . ?
O1 P2 C14 111.45(10) . . ?
C19 P2 C14 108.85(11) . . ?
C25 P2 C14 106.58(11) . . ?
C31 P3 C37 103.77(10) . . ?
C31 P3 C30 104.11(10) . . ?
C37 P3 C30 104.66(12) . . ?
C31 P3 Ag1 114.08(8) . . ?
C37 P3 Ag1 124.19(8) . . ?
C30 P3 Ag1 104.02(7) . . ?
P1 Ag1 P3 113.21(3) . . ?
P1 Ag1 O1 89.46(8) . . ?
P3 Ag1 O1 73.33(4) . . ?
P1 Ag1 Br1 122.71(4) . . ?
P3 Ag1 Br1 123.99(4) . . ?
O1 Ag1 Br1 102.94(6) . . ?
P2 O1 Ag1 111.41(10) . . ?

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
C14 C13 C18 C17 -0.7(3) . . . . ?
P1 C13 C18 C17 180.00(18) . . . . ?
C13 C18 C17 C16 -0.7(4) . . . . ?
C18 C17 C16 C15 1.4(4) . . . . ?
C17 C16 C15 C14 -0.8(3) . . . . ?
C16 C15 C14 C13 -0.6(3) . . . . ?
C16 C15 C14 P2 174.11(18) . . . . ?
C18 C13 C14 C15 1.3(3) . . . . ?
P1 C13 C14 C15 -179.39(16) . . . . ?
C18 C13 C14 P2 -173.17(17) . . . . ?
P1 C13 C14 P2 6.1(3) . . . . ?
C26 C25 C30 C29 -3.5(3) . . . . ?
P2 C25 C30 C29 172.73(16) . . . . ?
C26 C25 C30 P3 167.07(16) . . . . ?
P2 C25 C30 P3 -16.7(3) . . . . ?
C25 C30 C29 C28 2.8(3) . . . . ?
P3 C30 C29 C28 -167.81(17) . . . . ?
C30 C29 C28 C27 0.0(3) . . . . ?
C29 C28 C27 C26 -2.2(3) . . . . ?
C28 C27 C26 C25 1.4(3) . . . . ?
C30 C25 C26 C27 1.5(3) . . . . ?
P2 C25 C26 C27 -175.08(16) . . . . ?
C32 C31 C36 C35 -0.7(3) . . . . ?
P3 C31 C36 C35 -179.03(18) . . . . ?
C31 C36 C35 C34 -0.6(4) . . . . ?
C36 C35 C34 C33 1.3(4) . . . . ?
C35 C34 C33 C32 -0.6(4) . . . . ?
C34 C33 C32 C31 -0.8(4) . . . . ?
C36 C31 C32 C33 1.4(4) . . . . ?
P3 C31 C32 C33 179.8(2) . . . . ?
C42 C37 C38 C39 1.9(4) . . . . ?
P3 C37 C38 C39 177.8(2) . . . . ?
C37 C38 C39 C40 -1.4(5) . . . . ?
C38 C39 C40 C41 -1.1(5) . . . . ?
C39 C40 C41 C42 3.0(5) . . . . ?
C38 C37 C42 C41 0.0(4) . . . . ?
P3 C37 C42 C41 -175.7(2) . . . . ?
C40 C41 C42 C37 -2.5(5) . . . . ?
C24 C19 C20 C21 -0.4(4) . . . . ?
P2 C19 C20 C21 -178.2(2) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C19 -0.9(4) . . . . ?
C20 C19 C24 C23 1.1(3) . . . . ?
P2 C19 C24 C23 178.71(18) . . . . ?
C2 C1 C6 C5 2.0(3) . . . . ?
P1 C1 C6 C5 179.17(18) . . . . ?
C1 C6 C5 C4 -1.3(4) . . . . ?
C6 C5 C4 C3 -0.3(4) . . . . ?
C5 C4 C3 C2 1.2(4) . . . . ?
C4 C3 C2 C1 -0.5(4) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
P1 C1 C2 C3 -178.17(19) . . . . ?
C8 C7 C12 C11 -1.6(3) . . . . ?
P1 C7 C12 C11 178.94(17) . . . . ?
C7 C12 C11 C10 0.4(3) . . . . ?
C12 C11 C10 C9 1.3(4) . . . . ?
C11 C10 C9 C8 -1.8(4) . . . . ?
C10 C9 C8 C7 0.7(4) . . . . ?
C12 C7 C8 C9 1.0(3) . . . . ?
P1 C7 C8 C9 -179.52(18) . . . . ?
C12 C7 P1 C1 96.07(18) . . . . ?
C8 C7 P1 C1 -83.4(2) . . . . ?
C12 C7 P1 C13 -154.91(17) . . . . ?
C8 C7 P1 C13 25.6(2) . . . . ?
C12 C7 P1 Ag1 -27.79(19) . . . . ?
C8 C7 P1 Ag1 152.75(16) . . . . ?
C6 C1 P1 C7 -152.94(18) . . . . ?
C2 C1 P1 C7 24.1(2) . . . . ?
C6 C1 P1 C13 99.54(19) . . . . ?
C2 C1 P1 C13 -83.4(2) . . . . ?
C6 C1 P1 Ag1 -26.40(19) . . . . ?
C2 C1 P1 Ag1 150.61(17) . . . . ?
C18 C13 P1 C7 -91.3(2) . . . . ?
C14 C13 P1 C7 89.5(2) . . . . ?
C18 C13 P1 C1 16.0(2) . . . . ?
C14 C13 P1 C1 -163.22(18) . . . . ?
C18 C13 P1 Ag1 140.50(16) . . . . ?
C14 C13 P1 Ag1 -38.8(2) . . . . ?
C24 C19 P2 O1 -179.53(18) . . . . ?
C20 C19 P2 O1 -1.9(2) . . . . ?
C24 C19 P2 C25 -55.3(2) . . . . ?
C20 C19 P2 C25 122.42(19) . . . . ?
C24 C19 P2 C14 58.5(2) . . . . ?
C20 C19 P2 C14 -123.85(19) . . . . ?
C26 C25 P2 O1 -168.33(15) . . . . ?
C30 C25 P2 O1 15.3(2) . . . . ?
C26 C25 P2 C19 71.27(18) . . . . ?
C30 C25 P2 C19 -105.09(19) . . . . ?
C26 C25 P2 C14 -44.04(18) . . . . ?
C30 C25 P2 C14 139.60(18) . . . . ?
C15 C14 P2 O1 -113.73(18) . . . . ?
C13 C14 P2 O1 60.8(2) . . . . ?
C15 C14 P2 C19 7.0(2) . . . . ?
C13 C14 P2 C19 -178.43(17) . . . . ?
C15 C14 P2 C25 119.61(18) . . . . ?
C13 C14 P2 C25 -65.8(2) . . . . ?
C32 C31 P3 C37 99.6(2) . . . . ?
C36 C31 P3 C37 -82.1(2) . . . . ?
C32 C31 P3 C30 -151.14(19) . . . . ?
C36 C31 P3 C30 27.2(2) . . . . ?
C32 C31 P3 Ag1 -38.4(2) . . . . ?
C36 C31 P3 Ag1 139.85(17) . . . . ?
C42 C37 P3 C31 -5.2(2) . . . . ?
C38 C37 P3 C31 179.2(2) . . . . ?
C42 C37 P3 C30 -114.1(2) . . . . ?
C38 C37 P3 C30 70.3(2) . . . . ?
C42 C37 P3 Ag1 127.2(2) . . . . ?
C38 C37 P3 Ag1 -48.4(2) . . . . ?
C29 C30 P3 C31 -110.36(18) . . . . ?
C25 C30 P3 C31 79.33(19) . . . . ?
C29 C30 P3 C37 -1.7(2) . . . . ?
C25 C30 P3 C37 -172.04(17) . . . . ?
C29 C30 P3 Ag1 129.88(16) . . . . ?
C25 C30 P3 Ag1 -40.44(18) . . . . ?
C19 P2 O1 Ag1 164.20(8) . . . . ?
C25 P2 O1 Ag1 46.32(11) . . . . ?
C14 P2 O1 Ag1 -75.38(11) . . . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1484970'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 Cl Cu P3'
_chemical_formula_sum            'C42 H33 Cl Cu P3'
_chemical_formula_weight         729.59

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.489(6)
_cell_length_b                   18.443(8)
_cell_length_c                   13.700(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.614(6)
_cell_angle_gamma                90
_cell_volume                     3386(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9033
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      41.96


_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.897
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            78004
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.860
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8167
_reflns_number_gt                7401
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'


_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)+(0.0301P)²+2.3892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8167
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
C1 C 0.38285(9) 0.17198(7) 0.38767(9) 0.0129(2) Uani 1 1 d . . . . .
C2 C 0.39725(9) 0.15054(7) 0.29128(9) 0.0128(2) Uani 1 1 d . . . . .
C3 C 0.48700(10) 0.16833(7) 0.25416(10) 0.0160(2) Uani 1 1 d . . . . .
H4 H 0.4969 0.1543 0.1893 0.019 Uiso 1 1 calc R U . . .
C4 C 0.56168(10) 0.20637(7) 0.31165(11) 0.0178(3) Uani 1 1 d . . . . .
H1 H 0.6216 0.2191 0.2855 0.021 Uiso 1 1 calc R U . . .
C5 C 0.54831(10) 0.22570(8) 0.40747(11) 0.0199(3) Uani 1 1 d . . . . .
H3 H 0.5997 0.2508 0.4471 0.024 Uiso 1 1 calc R U . . .
C6 C 0.45969(10) 0.20829(8) 0.44538(10) 0.0176(3) Uani 1 1 d . . . . .
H2 H 0.4514 0.2212 0.5111 0.021 Uiso 1 1 calc R U . . .
C7 C 0.32144(9) 0.11545(7) 0.09337(9) 0.0138(2) Uani 1 1 d . . . . .
C8 C 0.29494(11) 0.18429(8) 0.05571(10) 0.0194(3) Uani 1 1 d . . . . .
H9 H 0.2658 0.2185 0.0957 0.023 Uiso 1 1 calc R U . . .
C9 C 0.31082(11) 0.20307(9) -0.03980(11) 0.0232(3) Uani 1 1 d . . . . .
H8 H 0.2934 0.2501 -0.0643 0.028 Uiso 1 1 calc R U . . .
C10 C 0.35208(12) 0.15306(9) -0.09909(11) 0.0259(3) Uani 1 1 d . . . . .
H7 H 0.3632 0.1658 -0.1641 0.031 Uiso 1 1 calc R U . . .
C11 C 0.37716(11) 0.08406(9) -0.06303(11) 0.0243(3) Uani 1 1 d . . . . .
H5 H 0.4047 0.0497 -0.1039 0.029 Uiso 1 1 calc R U . . .
C12 C 0.36212(10) 0.06512(8) 0.03275(10) 0.0189(3) Uani 1 1 d . . . . .
H6 H 0.3795 0.0180 0.0568 0.023 Uiso 1 1 calc R U . . .
C13 C 0.33398(9) 0.00468(7) 0.24928(9) 0.0129(2) Uani 1 1 d . . . . .
C14 C 0.43279(10) -0.01900(8) 0.24910(10) 0.0163(3) Uani 1 1 d . . . . .
H23 H 0.4813 0.0130 0.2282 0.020 Uiso 1 1 calc R U . . .
C15 C 0.46065(10) -0.08889(8) 0.27922(10) 0.0193(3) Uani 1 1 d . . . . .
H10 H 0.5280 -0.1041 0.2795 0.023 Uiso 1 1 calc R U . . .
C16 C 0.38991(11) -0.13650(8) 0.30888(11) 0.0197(3) Uani 1 1 d . . . . .
H11 H 0.4085 -0.1845 0.3283 0.024 Uiso 1 1 calc R U . . .
C17 C 0.29151(11) -0.11347(7) 0.30995(10) 0.0178(3) Uani 1 1 d . . . . .
H12 H 0.2435 -0.1460 0.3305 0.021 Uiso 1 1 calc R U . . .
C18 C 0.26254(9) -0.04300(7) 0.28113(9) 0.0135(2) Uani 1 1 d . . . . .
C19 C 0.06466(10) -0.04041(7) 0.17608(9) 0.0139(2) Uani 1 1 d . . . . .
C20 C -0.03535(10) -0.01904(8) 0.15988(10) 0.0199(3) Uani 1 1 d . . . . .
H17 H -0.0618 0.0127 0.2050 0.024 Uiso 1 1 calc R U . . .
C21 C -0.09641(11) -0.04415(9) 0.07792(11) 0.0229(3) Uani 1 1 d . . . . .
H16 H -0.1649 -0.0309 0.0685 0.027 Uiso 1 1 calc R U . . .
C22 C -0.05731(11) -0.08863(8) 0.00978(11) 0.0214(3) Uani 1 1 d . . . . .
H15 H -0.0988 -0.1054 -0.0465 0.026 Uiso 1 1 calc R U . . .
C23 C 0.04241(12) -0.10838(8) 0.02436(11) 0.0222(3) Uani 1 1 d . . . . .
H14 H 0.0695 -0.1378 -0.0229 0.027 Uiso 1 1 calc R U . . .
C24 C 0.10331(10) -0.08550(8) 0.10770(10) 0.0183(3) Uani 1 1 d . . . . .
H13 H 0.1711 -0.1005 0.1181 0.022 Uiso 1 1 calc R U . . .
C25 C 0.08843(10) -0.07038(7) 0.37952(10) 0.0143(2) Uani 1 1 d . . . . .
C26 C 0.03918(10) -0.13567(8) 0.35263(10) 0.0179(3) Uani 1 1 d . . . . .
H22 H 0.0290 -0.1497 0.2855 0.021 Uiso 1 1 calc R U . . .
C27 C 0.00526(11) -0.17986(8) 0.42423(11) 0.0196(3) Uani 1 1 d . . . . .
H21 H -0.0281 -0.2240 0.4058 0.024 Uiso 1 1 calc R U . . .
C28 C 0.02008(10) -0.15964(8) 0.52297(11) 0.0192(3) Uani 1 1 d . . . . .
H20 H -0.0030 -0.1900 0.5716 0.023 Uiso 1 1 calc R U . . .
C29 C 0.06872(11) -0.09503(8) 0.55001(11) 0.0214(3) Uani 1 1 d . . . . .
H19 H 0.0793 -0.0813 0.6172 0.026 Uiso 1 1 calc R U . . .
C30 C 0.10206(11) -0.05033(8) 0.47848(10) 0.0192(3) Uani 1 1 d . . . . .
H18 H 0.1343 -0.0058 0.4972 0.023 Uiso 1 1 calc R U . . .
C31 C 0.23608(9) 0.23939(7) 0.49507(9) 0.0135(2) Uani 1 1 d . . . . .
C32 C 0.16791(10) 0.28672(7) 0.44297(10) 0.0162(2) Uani 1 1 d . . . . .
H28 H 0.1369 0.2735 0.3797 0.019 Uiso 1 1 calc R U . . .
C33 C 0.14560(11) 0.35309(8) 0.48386(11) 0.0215(3) Uani 1 1 d . . . . .
H24 H 0.0990 0.3849 0.4486 0.026 Uiso 1 1 calc R U . . .
C34 C 0.19170(11) 0.37295(8) 0.57667(11) 0.0221(3) Uani 1 1 d . . . . .
H25 H 0.1764 0.4183 0.6043 0.027 Uiso 1 1 calc R U . . .
C35 C 0.25985(11) 0.32653(8) 0.62865(11) 0.0205(3) Uani 1 1 d . . . . .
H26 H 0.2914 0.3403 0.6915 0.025 Uiso 1 1 calc R U . . .
C36 C 0.28186(10) 0.25989(8) 0.58850(10) 0.0169(3) Uani 1 1 d . . . . .
H27 H 0.3280 0.2281 0.6244 0.020 Uiso 1 1 calc R U . . .
C37 C 0.29271(9) 0.08864(7) 0.53140(9) 0.0136(2) Uani 1 1 d . . . . .
C38 C 0.35638(10) 0.03076(7) 0.51525(10) 0.0159(2) Uani 1 1 d . . . . .
H33 H 0.3915 0.0310 0.4590 0.019 Uiso 1 1 calc R U . . .
C39 C 0.36846(11) -0.02701(8) 0.58107(11) 0.0196(3) Uani 1 1 d . . . . .
H29 H 0.4107 -0.0664 0.5690 0.024 Uiso 1 1 calc R U . . .
C40 C 0.31843(11) -0.02700(8) 0.66476(11) 0.0212(3) Uani 1 1 d . . . . .
H32 H 0.3262 -0.0666 0.7093 0.025 Uiso 1 1 calc R U . . .
C41 C 0.25731(10) 0.03093(8) 0.68282(10) 0.0196(3) Uani 1 1 d . . . . .
H30 H 0.2251 0.0316 0.7409 0.023 Uiso 1 1 calc R U . . .
C42 C 0.24305(10) 0.08822(8) 0.61591(10) 0.0165(3) Uani 1 1 d . . . . .
H31 H 0.1996 0.1270 0.6277 0.020 Uiso 1 1 calc R U . . .
P1 P 0.26111(2) 0.15469(2) 0.43280(2) 0.01134(7) Uani 1 1 d . . . . .
P2 P 0.29695(2) 0.09889(2) 0.22007(2) 0.01148(7) Uani 1 1 d . . . . .
P3 P 0.13520(2) -0.00941(2) 0.28979(2) 0.01210(7) Uani 1 1 d . . . . .
Cl1 Cl 0.02766(2) 0.18206(2) 0.22892(2) 0.01714(7) Uani 1 1 d . . . . .
Cu1 Cu 0.15777(2) 0.11432(2) 0.29900(2) 0.01226(5) 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
C1 C6 1.3996(18) . ?
C1 C2 1.4131(18) . ?
C1 P1 1.8479(14) . ?
C2 C3 1.4049(18) . ?
C2 P2 1.8400(14) . ?
C3 C4 1.3945(19) . ?
C3 H4 0.9500 . ?
C4 C5 1.392(2) . ?
C4 H1 0.9500 . ?
C5 C6 1.395(2) . ?
C5 H3 0.9500 . ?
C6 H2 0.9500 . ?
C7 C12 1.3991(19) . ?
C7 C8 1.401(2) . ?
C7 P2 1.8296(15) . ?
C8 C9 1.394(2) . ?
C8 H9 0.9500 . ?
C9 C10 1.387(2) . ?
C9 H8 0.9500 . ?
C10 C11 1.393(2) . ?
C10 H7 0.9500 . ?
C11 C12 1.395(2) . ?
C11 H5 0.9500 . ?
C12 H6 0.9500 . ?
C13 C14 1.4028(18) . ?
C13 C18 1.4105(18) . ?
C13 P2 1.8391(15) . ?
C14 C15 1.392(2) . ?
C14 H23 0.9500 . ?
C15 C16 1.391(2) . ?
C15 H10 0.9500 . ?
C16 C17 1.395(2) . ?
C16 H11 0.9500 . ?
C17 C18 1.4007(19) . ?
C17 H12 0.9500 . ?
C18 P3 1.8426(15) . ?
C19 C24 1.3976(19) . ?
C19 C20 1.3984(19) . ?
C19 P3 1.8214(14) . ?
C20 C21 1.393(2) . ?
C20 H17 0.9500 . ?
C21 C22 1.391(2) . ?
C21 H16 0.9500 . ?
C22 C23 1.386(2) . ?
C22 H15 0.9500 . ?
C23 C24 1.393(2) . ?
C23 H14 0.9500 . ?
C24 H13 0.9500 . ?
C25 C30 1.3969(19) . ?
C25 C26 1.4037(19) . ?
C25 P3 1.8309(14) . ?
C26 C27 1.393(2) . ?
C26 H22 0.9500 . ?
C27 C28 1.395(2) . ?
C27 H21 0.9500 . ?
C28 C29 1.390(2) . ?
C28 H20 0.9500 . ?
C29 C30 1.394(2) . ?
C29 H19 0.9500 . ?
C30 H18 0.9500 . ?
C31 C32 1.4019(19) . ?
C31 C36 1.4073(19) . ?
C31 P1 1.8299(15) . ?
C32 C33 1.393(2) . ?
C32 H28 0.9500 . ?
C33 C34 1.398(2) . ?
C33 H24 0.9500 . ?
C34 C35 1.391(2) . ?
C34 H25 0.9500 . ?
C35 C36 1.393(2) . ?
C35 H26 0.9500 . ?
C36 H27 0.9500 . ?
C37 C42 1.4028(19) . ?
C37 C38 1.4035(19) . ?
C37 P1 1.8324(14) . ?
C38 C39 1.393(2) . ?
C38 H33 0.9500 . ?
C39 C40 1.396(2) . ?
C39 H29 0.9500 . ?
C40 C41 1.389(2) . ?
C40 H32 0.9500 . ?
C41 C42 1.397(2) . ?
C41 H30 0.9500 . ?
C42 H31 0.9500 . ?
P1 Cu1 2.2954(7) . ?
P2 Cu1 2.2896(8) . ?
P3 Cu1 2.3038(10) . ?
Cl1 Cu1 2.2748(7) . ?

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
C6 C1 C2 119.29(12) . . ?
C6 C1 P1 121.49(10) . . ?
C2 C1 P1 119.17(9) . . ?
C3 C2 C1 119.32(12) . . ?
C3 C2 P2 122.73(10) . . ?
C1 C2 P2 117.94(9) . . ?
C4 C3 C2 120.64(13) . . ?
C4 C3 H4 119.7 . . ?
C2 C3 H4 119.7 . . ?
C5 C4 C3 119.86(13) . . ?
C5 C4 H1 120.1 . . ?
C3 C4 H1 120.1 . . ?
C4 C5 C6 120.13(13) . . ?
C4 C5 H3 119.9 . . ?
C6 C5 H3 119.9 . . ?
C5 C6 C1 120.70(13) . . ?
C5 C6 H2 119.7 . . ?
C1 C6 H2 119.7 . . ?
C12 C7 C8 118.91(13) . . ?
C12 C7 P2 125.34(11) . . ?
C8 C7 P2 115.75(10) . . ?
C9 C8 C7 120.71(14) . . ?
C9 C8 H9 119.6 . . ?
C7 C8 H9 119.6 . . ?
C10 C9 C8 119.99(14) . . ?
C10 C9 H8 120.0 . . ?
C8 C9 H8 120.0 . . ?
C9 C10 C11 119.82(14) . . ?
C9 C10 H7 120.1 . . ?
C11 C10 H7 120.1 . . ?
C10 C11 C12 120.45(14) . . ?
C10 C11 H5 119.8 . . ?
C12 C11 H5 119.8 . . ?
C11 C12 C7 120.11(14) . . ?
C11 C12 H6 119.9 . . ?
C7 C12 H6 119.9 . . ?
C14 C13 C18 119.31(12) . . ?
C14 C13 P2 121.88(10) . . ?
C18 C13 P2 118.57(10) . . ?
C15 C14 C13 120.79(13) . . ?
C15 C14 H23 119.6 . . ?
C13 C14 H23 119.6 . . ?
C16 C15 C14 120.01(13) . . ?
C16 C15 H10 120.0 . . ?
C14 C15 H10 120.0 . . ?
C15 C16 C17 119.75(13) . . ?
C15 C16 H11 120.1 . . ?
C17 C16 H11 120.1 . . ?
C16 C17 C18 120.95(13) . . ?
C16 C17 H12 119.5 . . ?
C18 C17 H12 119.5 . . ?
C17 C18 C13 119.16(12) . . ?
C17 C18 P3 121.71(10) . . ?
C13 C18 P3 119.05(10) . . ?
C24 C19 C20 119.27(12) . . ?
C24 C19 P3 124.16(10) . . ?
C20 C19 P3 116.53(10) . . ?
C21 C20 C19 120.28(13) . . ?
C21 C20 H17 119.9 . . ?
C19 C20 H17 119.9 . . ?
C22 C21 C20 120.15(14) . . ?
C22 C21 H16 119.9 . . ?
C20 C21 H16 119.9 . . ?
C23 C22 C21 119.66(13) . . ?
C23 C22 H15 120.2 . . ?
C21 C22 H15 120.2 . . ?
C22 C23 C24 120.63(14) . . ?
C22 C23 H14 119.7 . . ?
C24 C23 H14 119.7 . . ?
C23 C24 C19 119.95(13) . . ?
C23 C24 H13 120.0 . . ?
C19 C24 H13 120.0 . . ?
C30 C25 C26 119.16(12) . . ?
C30 C25 P3 118.17(10) . . ?
C26 C25 P3 122.67(10) . . ?
C27 C26 C25 120.08(13) . . ?
C27 C26 H22 120.0 . . ?
C25 C26 H22 120.0 . . ?
C26 C27 C28 120.29(13) . . ?
C26 C27 H21 119.9 . . ?
C28 C27 H21 119.9 . . ?
C29 C28 C27 119.88(13) . . ?
C29 C28 H20 120.1 . . ?
C27 C28 H20 120.1 . . ?
C28 C29 C30 120.02(13) . . ?
C28 C29 H19 120.0 . . ?
C30 C29 H19 120.0 . . ?
C29 C30 C25 120.57(13) . . ?
C29 C30 H18 119.7 . . ?
C25 C30 H18 119.7 . . ?
C32 C31 C36 119.28(12) . . ?
C32 C31 P1 116.08(10) . . ?
C36 C31 P1 124.62(10) . . ?
C33 C32 C31 120.11(13) . . ?
C33 C32 H28 119.9 . . ?
C31 C32 H28 119.9 . . ?
C32 C33 C34 120.12(13) . . ?
C32 C33 H24 119.9 . . ?
C34 C33 H24 119.9 . . ?
C35 C34 C33 120.18(13) . . ?
C35 C34 H25 119.9 . . ?
C33 C34 H25 119.9 . . ?
C34 C35 C36 119.96(13) . . ?
C34 C35 H26 120.0 . . ?
C36 C35 H26 120.0 . . ?
C35 C36 C31 120.35(13) . . ?
C35 C36 H27 119.8 . . ?
C31 C36 H27 119.8 . . ?
C42 C37 C38 119.00(12) . . ?
C42 C37 P1 121.30(10) . . ?
C38 C37 P1 118.95(10) . . ?
C39 C38 C37 120.51(13) . . ?
C39 C38 H33 119.7 . . ?
C37 C38 H33 119.7 . . ?
C38 C39 C40 120.01(13) . . ?
C38 C39 H29 120.0 . . ?
C40 C39 H29 120.0 . . ?
C41 C40 C39 119.96(13) . . ?
C41 C40 H32 120.0 . . ?
C39 C40 H32 120.0 . . ?
C40 C41 C42 120.29(13) . . ?
C40 C41 H30 119.9 . . ?
C42 C41 H30 119.9 . . ?
C41 C42 C37 120.19(13) . . ?
C41 C42 H31 119.9 . . ?
C37 C42 H31 119.9 . . ?
C31 P1 C37 105.28(7) . . ?
C31 P1 C1 103.15(6) . . ?
C37 P1 C1 102.78(6) . . ?
C31 P1 Cu1 121.43(5) . . ?
C37 P1 Cu1 116.19(5) . . ?
C1 P1 Cu1 105.67(5) . . ?
C7 P2 C13 106.86(6) . . ?
C7 P2 C2 102.39(6) . . ?
C13 P2 C2 102.06(6) . . ?
C7 P2 Cu1 132.43(4) . . ?
C13 P2 Cu1 103.39(4) . . ?
C2 P2 Cu1 106.14(5) . . ?
C19 P3 C25 101.25(6) . . ?
C19 P3 C18 103.79(6) . . ?
C25 P3 C18 103.45(6) . . ?
C19 P3 Cu1 114.24(4) . . ?
C25 P3 Cu1 128.70(5) . . ?
C18 P3 Cu1 102.61(5) . . ?
Cl1 Cu1 P2 120.24(3) . . ?
Cl1 Cu1 P1 121.80(2) . . ?
P2 Cu1 P1 87.82(3) . . ?
Cl1 Cu1 P3 115.48(2) . . ?
P2 Cu1 P3 87.785(15) . . ?
P1 Cu1 P3 115.423(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.22(19) . . . . ?
P1 C1 C2 C3 175.34(10) . . . . ?
C6 C1 C2 P2 176.95(10) . . . . ?
P1 C1 C2 P2 -5.49(14) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
P2 C2 C3 C4 -178.74(10) . . . . ?
C2 C3 C4 C5 1.3(2) . . . . ?
C3 C4 C5 C6 -1.2(2) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
C2 C1 C6 C5 2.4(2) . . . . ?
P1 C1 C6 C5 -175.13(11) . . . . ?
C12 C7 C8 C9 -1.4(2) . . . . ?
P2 C7 C8 C9 179.58(11) . . . . ?
C7 C8 C9 C10 0.8(2) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 C12 -0.7(2) . . . . ?
C10 C11 C12 C7 0.1(2) . . . . ?
C8 C7 C12 C11 1.0(2) . . . . ?
P2 C7 C12 C11 179.84(11) . . . . ?
C18 C13 C14 C15 0.45(19) . . . . ?
P2 C13 C14 C15 174.69(10) . . . . ?
C13 C14 C15 C16 0.8(2) . . . . ?
C14 C15 C16 C17 -1.1(2) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C16 C17 C18 C13 0.9(2) . . . . ?
C16 C17 C18 P3 -175.83(11) . . . . ?
C14 C13 C18 C17 -1.29(19) . . . . ?
P2 C13 C18 C17 -175.73(10) . . . . ?
C14 C13 C18 P3 175.56(10) . . . . ?
P2 C13 C18 P3 1.12(14) . . . . ?
C24 C19 C20 C21 1.8(2) . . . . ?
P3 C19 C20 C21 -175.88(11) . . . . ?
C19 C20 C21 C22 -2.3(2) . . . . ?
C20 C21 C22 C23 0.6(2) . . . . ?
C21 C22 C23 C24 1.5(2) . . . . ?
C22 C23 C24 C19 -1.9(2) . . . . ?
C20 C19 C24 C23 0.3(2) . . . . ?
P3 C19 C24 C23 177.78(11) . . . . ?
C30 C25 C26 C27 -0.5(2) . . . . ?
P3 C25 C26 C27 179.99(11) . . . . ?
C25 C26 C27 C28 -0.1(2) . . . . ?
C26 C27 C28 C29 0.1(2) . . . . ?
C27 C28 C29 C30 0.4(2) . . . . ?
C28 C29 C30 C25 -1.0(2) . . . . ?
C26 C25 C30 C29 1.0(2) . . . . ?
P3 C25 C30 C29 -179.43(11) . . . . ?
C36 C31 C32 C33 -0.3(2) . . . . ?
P1 C31 C32 C33 -178.85(11) . . . . ?
C31 C32 C33 C34 0.5(2) . . . . ?
C32 C33 C34 C35 -0.1(2) . . . . ?
C33 C34 C35 C36 -0.4(2) . . . . ?
C34 C35 C36 C31 0.5(2) . . . . ?
C32 C31 C36 C35 -0.2(2) . . . . ?
P1 C31 C36 C35 178.22(11) . . . . ?
C42 C37 C38 C39 1.4(2) . . . . ?
P1 C37 C38 C39 -168.88(11) . . . . ?
C37 C38 C39 C40 -1.2(2) . . . . ?
C38 C39 C40 C41 -0.6(2) . . . . ?
C39 C40 C41 C42 2.1(2) . . . . ?
C40 C41 C42 C37 -1.9(2) . . . . ?
C38 C37 C42 C41 0.15(19) . . . . ?
P1 C37 C42 C41 170.14(10) . . . . ?
C32 C31 P1 C37 -150.82(10) . . . . ?
C36 C31 P1 C37 30.76(13) . . . . ?
C32 C31 P1 C1 101.76(11) . . . . ?
C36 C31 P1 C1 -76.65(12) . . . . ?
C32 C31 P1 Cu1 -16.13(12) . . . . ?
C36 C31 P1 Cu1 165.45(9) . . . . ?
C42 C37 P1 C31 38.14(12) . . . . ?
C38 C37 P1 C31 -151.86(10) . . . . ?
C42 C37 P1 C1 145.83(11) . . . . ?
C38 C37 P1 C1 -44.17(12) . . . . ?
C42 C37 P1 Cu1 -99.33(11) . . . . ?
C38 C37 P1 Cu1 70.67(11) . . . . ?
C6 C1 P1 C31 41.05(12) . . . . ?
C2 C1 P1 C31 -136.45(10) . . . . ?
C6 C1 P1 C37 -68.25(12) . . . . ?
C2 C1 P1 C37 114.25(11) . . . . ?
C6 C1 P1 Cu1 169.49(10) . . . . ?
C2 C1 P1 Cu1 -8.01(11) . . . . ?
C12 C7 P2 C13 -0.87(13) . . . . ?
C8 C7 P2 C13 178.03(10) . . . . ?
C12 C7 P2 C2 105.99(12) . . . . ?
C8 C7 P2 C2 -75.10(11) . . . . ?
C12 C7 P2 Cu1 -128.10(10) . . . . ?
C8 C7 P2 Cu1 50.81(12) . . . . ?
C14 C13 P2 C7 62.26(12) . . . . ?
C18 C13 P2 C7 -123.45(10) . . . . ?
C14 C13 P2 C2 -44.84(12) . . . . ?
C18 C13 P2 C2 129.45(11) . . . . ?
C14 C13 P2 Cu1 -154.90(10) . . . . ?
C18 C13 P2 Cu1 19.38(11) . . . . ?
C3 C2 P2 C7 -23.12(12) . . . . ?
C1 C2 P2 C7 157.74(10) . . . . ?
C3 C2 P2 C13 87.40(12) . . . . ?
C1 C2 P2 C13 -91.74(11) . . . . ?
C3 C2 P2 Cu1 -164.63(10) . . . . ?
C1 C2 P2 Cu1 16.23(11) . . . . ?
C24 C19 P3 C25 -101.30(12) . . . . ?
C20 C19 P3 C25 76.29(12) . . . . ?
C24 C19 P3 C18 5.74(13) . . . . ?
C20 C19 P3 C18 -176.68(11) . . . . ?
C24 C19 P3 Cu1 116.65(11) . . . . ?
C20 C19 P3 Cu1 -65.77(11) . . . . ?
C30 C25 P3 C19 -161.20(11) . . . . ?
C26 C25 P3 C19 18.30(13) . . . . ?
C30 C25 P3 C18 91.49(12) . . . . ?
C26 C25 P3 C18 -89.00(12) . . . . ?
C30 C25 P3 Cu1 -27.13(13) . . . . ?
C26 C25 P3 Cu1 152.38(9) . . . . ?
C17 C18 P3 C19 -84.85(12) . . . . ?
C13 C18 P3 C19 98.38(11) . . . . ?
C17 C18 P3 C25 20.53(12) . . . . ?
C13 C18 P3 C25 -156.25(10) . . . . ?
C17 C18 P3 Cu1 155.94(10) . . . . ?
C13 C18 P3 Cu1 -20.84(11) . . . . ?

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
C32 H28 Cl1 0.95 2.93 3.8245(17) 157.5 .
C32 H28 Cl1 0.95 2.93 3.8245(17) 157.5 .

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.054

_shelxl_version_number           2013-4

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1484973'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H66 Au Cu O2 P6, 2(F6 P)'
_chemical_formula_sum            'C84 H66 Au Cu F12 O2 P8'
_chemical_formula_weight         1843.65


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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   27.230(2)
_cell_length_b                   16.1001(12)
_cell_length_c                   23.2802(19)
_cell_angle_alpha                90
_cell_angle_beta                 114.689(6)
_cell_angle_gamma                90
_cell_volume                     9273.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9063
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.61


_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             3688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.511
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.192
_exptl_absorpt_coefficient_mu    2.012
_shelx_estimated_absorpt_T_min   0.425
_shelx_estimated_absorpt_T_max   0.698
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            124399
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.509
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18218
_reflns_number_gt                15223
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0488P)²+47.4768P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18218
_refine_ls_number_parameters     973
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.009
_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
C1 C 0.3975(2) 0.6301(3) 0.3567(2) 0.0247(11) Uani 1 1 d . . . . .
C2 C 0.3960(2) 0.7147(4) 0.3449(3) 0.0300(12) Uani 1 1 d . . . . .
H2 H 0.3660 0.7382 0.3107 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4388(3) 0.7652(4) 0.3834(3) 0.0437(16) Uani 1 1 d . . . . .
H3 H 0.4378 0.8230 0.3749 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4818(3) 0.7324(5) 0.4328(3) 0.0493(19) Uani 1 1 d . . . . .
H4 H 0.5107 0.7673 0.4589 0.059 Uiso 1 1 calc R U . . .
C5 C 0.4835(2) 0.6485(5) 0.4451(3) 0.0519(19) Uani 1 1 d . . . . .
H5 H 0.5136 0.6257 0.4796 0.062 Uiso 1 1 calc R U . . .
C6 C 0.4414(2) 0.5968(4) 0.4072(3) 0.0373(14) Uani 1 1 d . . . . .
H6 H 0.4427 0.5389 0.4159 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3726(2) 0.4633(3) 0.3158(2) 0.0234(11) Uani 1 1 d . . . . .
C8 C 0.3686(2) 0.4083(4) 0.3598(3) 0.0328(13) Uani 1 1 d . . . . .
H8 H 0.3453 0.4208 0.3797 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3985(3) 0.3354(4) 0.3747(3) 0.0393(15) Uani 1 1 d . . . . .
H9 H 0.3955 0.2976 0.4045 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4327(2) 0.3179(4) 0.3460(3) 0.0382(14) Uani 1 1 d . . . . .
H10 H 0.4537 0.2686 0.3567 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4364(2) 0.3718(4) 0.3019(3) 0.0368(14) Uani 1 1 d . . . . .
H11 H 0.4597 0.3590 0.2822 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4065(2) 0.4442(3) 0.2863(2) 0.0282(12) Uani 1 1 d . . . . .
H12 H 0.4089 0.4808 0.2557 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2931(2) 0.5645(3) 0.3384(2) 0.0202(10) Uani 1 1 d . . . . .
C14 C 0.23909(19) 0.5377(3) 0.3074(2) 0.0181(9) Uani 1 1 d . . . . .
C15 C 0.09499(18) 0.3668(3) 0.0791(2) 0.0184(10) Uani 1 1 d . . . . .
C16 C 0.0417(2) 0.3740(3) 0.0718(2) 0.0243(10) Uani 1 1 d . . . . .
H16 H 0.0259 0.4273 0.0690 0.029 Uiso 1 1 calc R U . . .
C17 C 0.0118(2) 0.3033(3) 0.0688(3) 0.0293(12) Uani 1 1 d . . . . .
H17 H -0.0244 0.3083 0.0640 0.035 Uiso 1 1 calc R U . . .
C18 C 0.0345(2) 0.2252(4) 0.0728(3) 0.0325(13) Uani 1 1 d . . . . .
H18 H 0.0136 0.1769 0.0701 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0874(2) 0.2178(3) 0.0808(3) 0.0327(13) Uani 1 1 d . . . . .
H19 H 0.1033 0.1645 0.0840 0.039 Uiso 1 1 calc R U . . .
C20 C 0.1174(2) 0.2888(3) 0.0841(2) 0.0237(11) Uani 1 1 d . . . . .
H20 H 0.1539 0.2836 0.0899 0.028 Uiso 1 1 calc R U . . .
C21 C 0.10014(19) 0.4837(3) -0.0095(2) 0.0201(10) Uani 1 1 d . . . . .
C22 C 0.1097(2) 0.5603(3) -0.0307(2) 0.0240(11) Uani 1 1 d . . . . .
H22 H 0.1332 0.5992 -0.0014 0.029 Uiso 1 1 calc R U . . .
C23 C 0.0851(2) 0.5799(4) -0.0944(2) 0.0295(12) Uani 1 1 d . . . . .
H23 H 0.0909 0.6330 -0.1084 0.035 Uiso 1 1 calc R U . . .
C24 C 0.0521(2) 0.5225(4) -0.1379(2) 0.0321(13) Uani 1 1 d . . . . .
H24 H 0.0356 0.5363 -0.1815 0.038 Uiso 1 1 calc R U . . .
C25 C 0.0431(2) 0.4458(4) -0.1180(2) 0.0315(12) Uani 1 1 d . . . . .
H25 H 0.0207 0.4064 -0.1478 0.038 Uiso 1 1 calc R U . . .
C26 C 0.0672(2) 0.4266(3) -0.0542(2) 0.0258(11) Uani 1 1 d . . . . .
H26 H 0.0613 0.3734 -0.0406 0.031 Uiso 1 1 calc R U . . .
C27 C 0.12095(19) 0.5436(3) 0.1156(2) 0.0178(9) Uani 1 1 d . . . . .
C28 C 0.15736(19) 0.5656(3) 0.1783(2) 0.0192(10) Uani 1 1 d . . . . .
C29 C 0.1490(2) 0.6397(3) 0.2041(2) 0.0245(11) Uani 1 1 d . . . . .
H29 H 0.1736 0.6554 0.2455 0.029 Uiso 1 1 calc R U . . .
C30 C 0.1055(2) 0.6907(3) 0.1705(3) 0.0287(12) Uani 1 1 d . . . . .
H30 H 0.1009 0.7416 0.1884 0.034 Uiso 1 1 calc R U . . .
C31 C 0.0690(2) 0.6675(3) 0.1115(3) 0.0284(12) Uani 1 1 d . . . . .
H31 H 0.0380 0.7008 0.0892 0.034 Uiso 1 1 calc R U . . .
C32 C 0.0773(2) 0.5953(3) 0.0842(2) 0.0231(10) Uani 1 1 d . . . . .
H32 H 0.0522 0.5810 0.0427 0.028 Uiso 1 1 calc R U . . .
C34 C 0.33744(19) 0.5976(3) 0.0436(2) 0.0183(10) Uani 1 1 d . . . . .
C35 C 0.3646(2) 0.5863(3) 0.0050(2) 0.0244(11) Uani 1 1 d . . . . .
H35 H 0.3630 0.5335 -0.0140 0.029 Uiso 1 1 calc R U . . .
C36 C 0.3941(2) 0.6495(3) -0.0067(3) 0.0319(13) Uani 1 1 d . . . . .
H36 H 0.4126 0.6398 -0.0328 0.038 Uiso 1 1 calc R U . . .
C37 C 0.3960(2) 0.7259(3) 0.0201(3) 0.0302(12) Uani 1 1 d . . . . .
H37 H 0.4161 0.7696 0.0128 0.036 Uiso 1 1 calc R U . . .
C38 C 0.3689(2) 0.7397(3) 0.0577(2) 0.0251(11) Uani 1 1 d . . . . .
H38 H 0.3704 0.7933 0.0754 0.030 Uiso 1 1 calc R U . . .
C39 C 0.33930(19) 0.6771(3) 0.0705(2) 0.0180(9) Uani 1 1 d . . . . .
C40 C 0.23334(19) 0.7237(3) 0.0623(2) 0.0194(10) Uani 1 1 d . . . . .
C41 C 0.2191(2) 0.7330(3) -0.0028(2) 0.0226(10) Uani 1 1 d . . . . .
H41 H 0.2443 0.7192 -0.0197 0.027 Uiso 1 1 calc R U . . .
C42 C 0.1687(2) 0.7621(3) -0.0418(2) 0.0293(12) Uani 1 1 d . . . . .
H42 H 0.1591 0.7686 -0.0858 0.035 Uiso 1 1 calc R U . . .
C43 C 0.1317(2) 0.7821(3) -0.0171(3) 0.0310(12) Uani 1 1 d . . . . .
H43 H 0.0971 0.8030 -0.0441 0.037 Uiso 1 1 calc R U . . .
C44 C 0.1451(2) 0.7716(3) 0.0469(3) 0.0318(12) Uani 1 1 d . . . . .
H44 H 0.1196 0.7850 0.0635 0.038 Uiso 1 1 calc R U . . .
C45 C 0.1960(2) 0.7416(3) 0.0868(2) 0.0231(10) Uani 1 1 d . . . . .
H45 H 0.2051 0.7335 0.1305 0.028 Uiso 1 1 calc R U . . .
C46 C 0.32607(19) 0.8094(3) 0.1462(2) 0.0196(10) Uani 1 1 d . . . . .
C47 C 0.3752(2) 0.8177(3) 0.1993(2) 0.0264(11) Uani 1 1 d . . . . .
H47 H 0.3954 0.7699 0.2196 0.032 Uiso 1 1 calc R U . . .
C48 C 0.3943(2) 0.8965(4) 0.2221(3) 0.0356(13) Uani 1 1 d . . . . .
H48 H 0.4277 0.9024 0.2580 0.043 Uiso 1 1 calc R U . . .
C49 C 0.3652(3) 0.9657(4) 0.1930(3) 0.0369(14) Uani 1 1 d . . . . .
H49 H 0.3784 1.0193 0.2094 0.044 Uiso 1 1 calc R U . . .
C50 C 0.3172(2) 0.9584(3) 0.1407(3) 0.0336(13) Uani 1 1 d . . . . .
H50 H 0.2974 1.0066 0.1207 0.040 Uiso 1 1 calc R U . . .
C51 C 0.2977(2) 0.8801(3) 0.1170(3) 0.0256(11) Uani 1 1 d . . . . .
H51 H 0.2646 0.8751 0.0805 0.031 Uiso 1 1 calc R U . . .
C52 C 0.35216(19) 0.4295(3) 0.0961(2) 0.0186(10) Uani 1 1 d . . . . .
C53 C 0.33794(19) 0.3492(3) 0.1086(2) 0.0179(9) Uani 1 1 d . . . . .
C54 C 0.27580(19) 0.2397(3) 0.1515(2) 0.0204(10) Uani 1 1 d . . . . .
C55 C 0.3117(2) 0.2471(3) 0.2145(2) 0.0256(11) Uani 1 1 d . . . . .
H55 H 0.3341 0.2948 0.2285 0.031 Uiso 1 1 calc R U . . .
C56 C 0.3148(2) 0.1845(4) 0.2573(3) 0.0333(13) Uani 1 1 d . . . . .
H56 H 0.3402 0.1891 0.3001 0.040 Uiso 1 1 calc R U . . .
C57 C 0.2814(2) 0.1156(4) 0.2380(3) 0.0342(13) Uani 1 1 d . . . . .
H57 H 0.2838 0.0732 0.2675 0.041 Uiso 1 1 calc R U . . .
C58 C 0.2446(2) 0.1091(3) 0.1760(3) 0.0301(12) Uani 1 1 d . . . . .
H58 H 0.2211 0.0625 0.1626 0.036 Uiso 1 1 calc R U . . .
C59 C 0.2417(2) 0.1705(3) 0.1330(3) 0.0253(11) Uani 1 1 d . . . . .
H59 H 0.2162 0.1654 0.0902 0.030 Uiso 1 1 calc R U . . .
C60 C 0.2400(2) 0.2707(3) 0.0199(2) 0.0213(10) Uani 1 1 d . . . . .
C61 C 0.1897(2) 0.2935(3) -0.0252(2) 0.0258(11) Uani 1 1 d . . . . .
H61 H 0.1709 0.3382 -0.0169 0.031 Uiso 1 1 calc R U . . .
C62 C 0.1664(2) 0.2516(4) -0.0830(3) 0.0341(13) Uani 1 1 d . . . . .
H62 H 0.1320 0.2680 -0.1138 0.041 Uiso 1 1 calc R U . . .
C63 C 0.1936(3) 0.1862(4) -0.0950(3) 0.0370(14) Uani 1 1 d . . . . .
H63 H 0.1776 0.1571 -0.1340 0.044 Uiso 1 1 calc R U . . .
C64 C 0.2437(3) 0.1630(4) -0.0505(3) 0.0359(14) Uani 1 1 d . . . . .
H64 H 0.2625 0.1181 -0.0588 0.043 Uiso 1 1 calc R U . . .
C65 C 0.2668(2) 0.2052(3) 0.0064(3) 0.0311(12) Uani 1 1 d . . . . .
H65 H 0.3016 0.1892 0.0367 0.037 Uiso 1 1 calc R U . . .
C66 C 0.3791(2) 0.2894(3) 0.1338(2) 0.0234(11) Uani 1 1 d . . . . .
H66 H 0.3704 0.2354 0.1431 0.028 Uiso 1 1 calc R U . . .
C67 C 0.4318(2) 0.3073(3) 0.1451(2) 0.0265(11) Uani 1 1 d . . . . .
H67 H 0.4584 0.2649 0.1596 0.032 Uiso 1 1 calc R U . . .
C68 C 0.4461(2) 0.3863(4) 0.1357(2) 0.0288(12) Uani 1 1 d . . . . .
H68 H 0.4828 0.3993 0.1458 0.035 Uiso 1 1 calc R U . . .
C69 C 0.4064(2) 0.4469(3) 0.1112(2) 0.0238(11) Uani 1 1 d . . . . .
H69 H 0.4164 0.5015 0.1047 0.029 Uiso 1 1 calc R U . . .
C70 C 0.2663(2) 0.4686(3) -0.0246(2) 0.0192(10) Uani 1 1 d . . . . .
C71 C 0.2172(2) 0.5063(3) -0.0615(2) 0.0252(11) Uani 1 1 d . . . . .
H71 H 0.2031 0.5482 -0.0439 0.030 Uiso 1 1 calc R U . . .
C72 C 0.1889(2) 0.4825(4) -0.1235(3) 0.0349(13) Uani 1 1 d . . . . .
H72 H 0.1551 0.5075 -0.1486 0.042 Uiso 1 1 calc R U . . .
C73 C 0.2098(3) 0.4225(4) -0.1492(3) 0.0380(14) Uani 1 1 d . . . . .
H73 H 0.1906 0.4071 -0.1923 0.046 Uiso 1 1 calc R U . . .
C74 C 0.2583(3) 0.3845(3) -0.1131(3) 0.0343(13) Uani 1 1 d . . . . .
H74 H 0.2722 0.3427 -0.1311 0.041 Uiso 1 1 calc R U . . .
C75 C 0.2867(2) 0.4071(3) -0.0508(2) 0.0269(11) Uani 1 1 d . . . . .
H75 H 0.3201 0.3809 -0.0258 0.032 Uiso 1 1 calc R U . . .
C76 C 0.17315(19) 0.4039(3) 0.2333(2) 0.0176(9) Uani 1 1 d . . . . .
C77 C 0.2004(2) 0.3277(3) 0.2421(2) 0.0231(10) Uani 1 1 d . . . . .
H77 H 0.2365 0.3256 0.2460 0.028 Uiso 1 1 calc R U . . .
C78 C 0.1738(2) 0.2555(3) 0.2451(3) 0.0311(12) Uani 1 1 d . . . . .
H78 H 0.1918 0.2037 0.2508 0.037 Uiso 1 1 calc R U . . .
C79 C 0.1217(3) 0.2579(4) 0.2399(3) 0.0354(14) Uani 1 1 d . . . . .
H79 H 0.1039 0.2079 0.2420 0.043 Uiso 1 1 calc R U . . .
C80 C 0.0951(2) 0.3329(4) 0.2315(3) 0.0316(13) Uani 1 1 d . . . . .
H80 H 0.0591 0.3343 0.2281 0.038 Uiso 1 1 calc R U . . .
C81 C 0.1205(2) 0.4064(3) 0.2281(2) 0.0244(11) Uani 1 1 d . . . . .
H81 H 0.1019 0.4579 0.2222 0.029 Uiso 1 1 calc R U . . .
C82 C 0.2055(2) 0.5406(3) 0.3397(2) 0.0240(11) Uani 1 1 d . . . . .
H82 H 0.1689 0.5237 0.3185 0.029 Uiso 1 1 calc R U . . .
C83 C 0.2249(2) 0.5675(3) 0.4017(2) 0.0279(12) Uani 1 1 d . . . . .
H83 H 0.2017 0.5693 0.4229 0.033 Uiso 1 1 calc R U . . .
C84 C 0.2782(2) 0.5918(4) 0.4326(2) 0.0297(12) Uani 1 1 d . . . . .
H84 H 0.2918 0.6095 0.4754 0.036 Uiso 1 1 calc R U . . .
C85 C 0.3116(2) 0.5906(3) 0.4019(2) 0.0263(11) Uani 1 1 d . . . . .
H85 H 0.3481 0.6078 0.4239 0.032 Uiso 1 1 calc R U . . .
O1 O 0.25269(13) 0.4738(2) 0.20574(15) 0.0190(7) Uani 1 1 d . . . . .
O2 O 0.26458(13) 0.5333(2) 0.08402(15) 0.0184(7) Uani 1 1 d . . . . .
P1 P 0.34201(5) 0.56543(8) 0.30308(5) 0.0175(2) Uani 1 1 d . . . . .
P2 P 0.20946(5) 0.49473(8) 0.22786(5) 0.0160(2) Uani 1 1 d . . . . .
P3 P 0.13484(5) 0.45559(8) 0.07412(6) 0.0168(2) Uani 1 1 d . . . . .
P5 P 0.30211(5) 0.50817(7) 0.05448(5) 0.0161(2) Uani 1 1 d . . . . .
P6 P 0.30233(5) 0.70457(7) 0.11815(5) 0.0159(2) Uani 1 1 d . . . . .
P4 P 0.26826(5) 0.32392(8) 0.09587(6) 0.0171(2) Uani 1 1 d . . . . .
P7 P 0.04086(7) 0.88600(16) -0.19147(8) 0.0573(6) Uani 1 1 d . . . . .
P8 P 0.50512(7) 1.12819(12) 0.27577(10) 0.0494(4) Uani 1 1 d . . . . .
Cu1 Cu 0.22328(2) 0.43309(4) 0.10752(3) 0.01678(12) Uani 1 1 d . . . . .
Au1 Au 0.31561(2) 0.62320(2) 0.20444(2) 0.01610(6) Uani 1 1 d . . . . .
F10 F 0.44282(18) 1.1479(3) 0.2503(3) 0.0937(18) Uani 1 1 d . U . . .
F11 F 0.56797(17) 1.1112(3) 0.3006(2) 0.0641(12) Uani 1 1 d . . . . .
F7 F 0.51678(18) 1.2246(3) 0.2885(2) 0.0654(12) Uani 1 1 d . . . . .
F9 F 0.4950(2) 1.0316(3) 0.2623(3) 0.105(2) Uani 1 1 d . . . . .
F8 F 0.5031(3) 1.1361(4) 0.2072(2) 0.100(2) Uani 1 1 d . . . . .
F12 F 0.5102(3) 1.1176(4) 0.3456(3) 0.114(2) Uani 1 1 d . . . . .
F1 F 0.0275(3) 0.9179(4) -0.1330(3) 0.105(2) Uani 1 1 d . . . . .
F2 F -0.02034(19) 0.8824(4) -0.2304(3) 0.0889(18) Uani 1 1 d . . . . .
F3 F 0.0991(3) 0.9062(5) -0.1419(3) 0.118(2) Uani 1 1 d . U . . .
F4 F 0.0534(4) 0.8694(7) -0.2460(3) 0.161(3) Uani 1 1 d . U . . .
F5 F 0.0397(2) 0.7940(3) -0.1651(2) 0.0912(17) Uani 1 1 d . . . . .
F6 F 0.0400(3) 0.9774(5) -0.2151(3) 0.143(3) Uani 1 1 d . 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
C1 C6 1.386(8) . ?
C1 C2 1.388(8) . ?
C1 P1 1.831(5) . ?
C2 C3 1.395(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.361(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.393(7) . ?
C7 C8 1.394(8) . ?
C7 P1 1.811(5) . ?
C8 C9 1.388(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.407(7) . ?
C13 C85 1.412(7) . ?
C13 P1 1.836(5) . ?
C14 C82 1.406(7) . ?
C14 P2 1.818(5) . ?
C15 C20 1.380(7) . ?
C15 C16 1.393(7) . ?
C15 P3 1.827(5) . ?
C16 C17 1.384(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.392(7) . ?
C21 C26 1.398(7) . ?
C21 P3 1.831(5) . ?
C22 C23 1.384(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.384(7) . ?
C27 C28 1.425(7) . ?
C27 P3 1.840(5) . ?
C28 C29 1.397(7) . ?
C28 P2 1.811(5) . ?
C29 C30 1.384(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.370(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C34 C35 1.396(7) . ?
C34 C39 1.417(7) . ?
C34 P5 1.807(5) . ?
C35 C36 1.392(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.372(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.399(7) . ?
C38 H38 0.9500 . ?
C39 P6 1.836(5) . ?
C40 C45 1.388(7) . ?
C40 C41 1.407(7) . ?
C40 P6 1.809(5) . ?
C41 C42 1.374(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(7) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.385(7) . ?
C46 C47 1.398(7) . ?
C46 P6 1.827(5) . ?
C47 C48 1.389(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.372(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.369(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.388(8) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C69 1.397(7) . ?
C52 C53 1.415(7) . ?
C52 P5 1.816(5) . ?
C53 C66 1.406(7) . ?
C53 P4 1.839(5) . ?
C54 C55 1.386(7) . ?
C54 C59 1.398(7) . ?
C54 P4 1.828(5) . ?
C55 C56 1.394(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.385(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.376(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.386(7) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.383(7) . ?
C60 C65 1.391(7) . ?
C60 P4 1.821(5) . ?
C61 C62 1.397(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.382(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.377(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(8) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.376(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.374(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.389(7) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.391(7) . ?
C70 C75 1.394(7) . ?
C70 P5 1.802(5) . ?
C71 C72 1.377(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.378(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.377(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.376(7) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C81 1.388(7) . ?
C76 C77 1.405(7) . ?
C76 P2 1.799(5) . ?
C77 C78 1.386(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.373(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.379(9) . ?
C79 H79 0.9500 . ?
C80 C81 1.389(8) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C83 1.385(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.380(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.373(7) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
O1 P2 1.507(3) . ?
O1 Cu1 2.184(3) . ?
O2 P5 1.506(3) . ?
O2 Cu1 2.163(3) . ?
P1 Au1 2.2969(12) . ?
P3 Cu1 2.2297(13) . ?
P6 Au1 2.2970(12) . ?
P4 Cu1 2.2228(13) . ?
P7 F4 1.470(6) . ?
P7 F2 1.530(5) . ?
P7 F3 1.557(6) . ?
P7 F6 1.568(6) . ?
P7 F5 1.610(6) . ?
P7 F1 1.631(6) . ?
P8 F10 1.578(5) . ?
P8 F8 1.580(5) . ?
P8 F12 1.581(6) . ?
P8 F11 1.585(4) . ?
P8 F9 1.587(6) . ?
P8 F7 1.587(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
C6 C1 C2 119.5(5) . . ?
C6 C1 P1 122.1(4) . . ?
C2 C1 P1 118.4(4) . . ?
C1 C2 C3 119.8(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.7(7) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.9(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.5(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.7(6) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C12 C7 C8 119.5(5) . . ?
C12 C7 P1 118.3(4) . . ?
C8 C7 P1 121.6(4) . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 119.8(5) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 C85 118.0(4) . . ?
C14 C13 P1 124.8(3) . . ?
C85 C13 P1 117.2(4) . . ?
C82 C14 C13 119.2(4) . . ?
C82 C14 P2 116.5(4) . . ?
C13 C14 P2 124.3(3) . . ?
C20 C15 C16 119.0(5) . . ?
C20 C15 P3 117.7(4) . . ?
C16 C15 P3 122.9(4) . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.5(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.6(5) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 121.1(5) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C26 118.4(4) . . ?
C22 C21 P3 120.4(4) . . ?
C26 C21 P3 121.0(4) . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C21 121.4(5) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C32 C27 C28 117.9(4) . . ?
C32 C27 P3 120.4(4) . . ?
C28 C27 P3 121.4(4) . . ?
C29 C28 C27 119.0(4) . . ?
C29 C28 P2 119.3(4) . . ?
C27 C28 P2 121.4(4) . . ?
C30 C29 C28 121.3(5) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 119.9(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 122.1(5) . . ?
C27 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C35 C34 C39 118.2(4) . . ?
C35 C34 P5 116.3(4) . . ?
C39 C34 P5 125.5(3) . . ?
C36 C35 C34 122.4(5) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C37 C36 C35 118.7(5) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 120.4(5) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 121.9(5) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C38 C39 C34 118.3(4) . . ?
C38 C39 P6 117.8(4) . . ?
C34 C39 P6 123.9(4) . . ?
C45 C40 C41 120.1(5) . . ?
C45 C40 P6 117.3(4) . . ?
C41 C40 P6 121.9(4) . . ?
C42 C41 C40 119.9(5) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.1(5) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.4(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.0(5) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C40 C45 C44 119.6(5) . . ?
C40 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C51 C46 C47 119.1(5) . . ?
C51 C46 P6 122.9(4) . . ?
C47 C46 P6 118.0(4) . . ?
C48 C47 C46 119.5(5) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C49 C48 C47 120.5(6) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C50 C49 C48 120.5(5) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 119.8(6) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C46 C51 C50 120.6(5) . . ?
C46 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C69 C52 C53 118.9(4) . . ?
C69 C52 P5 118.3(4) . . ?
C53 C52 P5 122.6(4) . . ?
C66 C53 C52 118.2(4) . . ?
C66 C53 P4 120.3(4) . . ?
C52 C53 P4 121.4(4) . . ?
C55 C54 C59 118.7(5) . . ?
C55 C54 P4 120.5(4) . . ?
C59 C54 P4 120.6(4) . . ?
C54 C55 C56 119.9(5) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 120.7(5) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C58 C57 C56 119.6(5) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 120.0(5) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C54 121.0(5) . . ?
C58 C59 H59 119.5 . . ?
C54 C59 H59 119.5 . . ?
C61 C60 C65 118.4(5) . . ?
C61 C60 P4 119.7(4) . . ?
C65 C60 P4 121.9(4) . . ?
C60 C61 C62 120.8(5) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C63 C62 C61 119.7(5) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 120.1(5) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 119.8(6) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C64 C65 C60 121.2(5) . . ?
C64 C65 H65 119.4 . . ?
C60 C65 H65 119.4 . . ?
C67 C66 C53 121.4(5) . . ?
C67 C66 H66 119.3 . . ?
C53 C66 H66 119.3 . . ?
C68 C67 C66 120.4(5) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C69 119.4(5) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C68 C69 C52 121.5(5) . . ?
C68 C69 H69 119.3 . . ?
C52 C69 H69 119.3 . . ?
C71 C70 C75 119.7(5) . . ?
C71 C70 P5 116.6(4) . . ?
C75 C70 P5 123.6(4) . . ?
C72 C71 C70 119.9(5) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C73 C72 C71 119.9(5) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.7(5) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C75 C74 C73 120.0(5) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C70 119.8(5) . . ?
C74 C75 H75 120.1 . . ?
C70 C75 H75 120.1 . . ?
C81 C76 C77 120.1(5) . . ?
C81 C76 P2 123.3(4) . . ?
C77 C76 P2 116.6(4) . . ?
C78 C77 C76 119.0(5) . . ?
C78 C77 H77 120.5 . . ?
C76 C77 H77 120.5 . . ?
C79 C78 C77 121.0(5) . . ?
C79 C78 H78 119.5 . . ?
C77 C78 H78 119.5 . . ?
C78 C79 C80 119.9(5) . . ?
C78 C79 H79 120.1 . . ?
C80 C79 H79 120.1 . . ?
C79 C80 C81 120.7(5) . . ?
C79 C80 H80 119.7 . . ?
C81 C80 H80 119.7 . . ?
C76 C81 C80 119.4(5) . . ?
C76 C81 H81 120.3 . . ?
C80 C81 H81 120.3 . . ?
C83 C82 C14 121.3(5) . . ?
C83 C82 H82 119.4 . . ?
C14 C82 H82 119.4 . . ?
C84 C83 C82 119.5(5) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C85 C84 C83 120.4(5) . . ?
C85 C84 H84 119.8 . . ?
C83 C84 H84 119.8 . . ?
C84 C85 C13 121.6(5) . . ?
C84 C85 H85 119.2 . . ?
C13 C85 H85 119.2 . . ?
P2 O1 Cu1 115.32(18) . . ?
P5 O2 Cu1 116.03(18) . . ?
C7 P1 C1 102.2(2) . . ?
C7 P1 C13 106.9(2) . . ?
C1 P1 C13 104.3(2) . . ?
C7 P1 Au1 117.46(16) . . ?
C1 P1 Au1 106.04(18) . . ?
C13 P1 Au1 117.96(16) . . ?
O1 P2 C76 111.9(2) . . ?
O1 P2 C28 116.0(2) . . ?
C76 P2 C28 104.5(2) . . ?
O1 P2 C14 110.8(2) . . ?
C76 P2 C14 105.1(2) . . ?
C28 P2 C14 107.8(2) . . ?
C15 P3 C21 101.8(2) . . ?
C15 P3 C27 108.2(2) . . ?
C21 P3 C27 103.8(2) . . ?
C15 P3 Cu1 115.75(16) . . ?
C21 P3 Cu1 114.42(16) . . ?
C27 P3 Cu1 111.77(16) . . ?
O2 P5 C70 112.4(2) . . ?
O2 P5 C34 110.6(2) . . ?
C70 P5 C34 103.4(2) . . ?
O2 P5 C52 116.4(2) . . ?
C70 P5 C52 105.3(2) . . ?
C34 P5 C52 107.8(2) . . ?
C40 P6 C46 101.9(2) . . ?
C40 P6 C39 105.9(2) . . ?
C46 P6 C39 103.7(2) . . ?
C40 P6 Au1 117.51(16) . . ?
C46 P6 Au1 108.12(16) . . ?
C39 P6 Au1 117.71(16) . . ?
C60 P4 C54 102.5(2) . . ?
C60 P4 C53 104.5(2) . . ?
C54 P4 C53 104.3(2) . . ?
C60 P4 Cu1 117.40(17) . . ?
C54 P4 Cu1 113.88(16) . . ?
C53 P4 Cu1 112.90(16) . . ?
F4 P7 F2 94.0(4) . . ?
F4 P7 F3 98.4(5) . . ?
F2 P7 F3 165.3(4) . . ?
F4 P7 F6 80.9(5) . . ?
F2 P7 F6 88.6(3) . . ?
F3 P7 F6 85.7(3) . . ?
F4 P7 F5 102.2(5) . . ?
F2 P7 F5 90.1(3) . . ?
F3 P7 F5 94.9(3) . . ?
F6 P7 F5 176.7(5) . . ?
F4 P7 F1 172.1(5) . . ?
F2 P7 F1 86.5(3) . . ?
F3 P7 F1 80.1(4) . . ?
F6 P7 F1 91.2(5) . . ?
F5 P7 F1 85.7(3) . . ?
F10 P8 F8 91.5(4) . . ?
F10 P8 F12 91.6(4) . . ?
F8 P8 F12 176.8(4) . . ?
F10 P8 F11 178.2(3) . . ?
F8 P8 F11 87.7(3) . . ?
F12 P8 F11 89.3(3) . . ?
F10 P8 F9 93.0(3) . . ?
F8 P8 F9 87.1(4) . . ?
F12 P8 F9 91.7(4) . . ?
F11 P8 F9 88.6(3) . . ?
F10 P8 F7 88.5(3) . . ?
F8 P8 F7 91.7(3) . . ?
F12 P8 F7 89.4(3) . . ?
F11 P8 F7 90.0(2) . . ?
F9 P8 F7 178.1(3) . . ?
O2 Cu1 O1 92.23(12) . . ?
O2 Cu1 P4 100.82(9) . . ?
O1 Cu1 P4 112.66(9) . . ?
O2 Cu1 P3 112.99(9) . . ?
O1 Cu1 P3 100.76(9) . . ?
P4 Cu1 P3 130.99(5) . . ?
P1 Au1 P6 167.04(4) . . ?

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 C2 C3 0.6(8) . . . . ?
P1 C1 C2 C3 -177.4(4) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C3 C4 C5 C6 0.0(10) . . . . ?
C2 C1 C6 C5 -0.4(8) . . . . ?
P1 C1 C6 C5 177.6(5) . . . . ?
C4 C5 C6 C1 0.1(10) . . . . ?
C12 C7 C8 C9 0.6(8) . . . . ?
P1 C7 C8 C9 -171.1(5) . . . . ?
C7 C8 C9 C10 0.6(9) . . . . ?
C8 C9 C10 C11 -1.2(9) . . . . ?
C9 C10 C11 C12 0.6(9) . . . . ?
C10 C11 C12 C7 0.6(8) . . . . ?
C8 C7 C12 C11 -1.2(8) . . . . ?
P1 C7 C12 C11 170.8(4) . . . . ?
C85 C13 C14 C82 2.1(7) . . . . ?
P1 C13 C14 C82 -179.6(4) . . . . ?
C85 C13 C14 P2 -175.3(4) . . . . ?
P1 C13 C14 P2 3.1(6) . . . . ?
C20 C15 C16 C17 -1.0(7) . . . . ?
P3 C15 C16 C17 172.5(4) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C16 C17 C18 C19 0.9(9) . . . . ?
C17 C18 C19 C20 -0.7(9) . . . . ?
C16 C15 C20 C19 1.3(7) . . . . ?
P3 C15 C20 C19 -172.6(4) . . . . ?
C18 C19 C20 C15 -0.5(8) . . . . ?
C26 C21 C22 C23 2.7(7) . . . . ?
P3 C21 C22 C23 177.3(4) . . . . ?
C21 C22 C23 C24 -2.0(8) . . . . ?
C22 C23 C24 C25 0.4(9) . . . . ?
C23 C24 C25 C26 0.3(9) . . . . ?
C24 C25 C26 C21 0.4(8) . . . . ?
C22 C21 C26 C25 -2.0(8) . . . . ?
P3 C21 C26 C25 -176.5(4) . . . . ?
C32 C27 C28 C29 -3.0(7) . . . . ?
P3 C27 C28 C29 170.8(4) . . . . ?
C32 C27 C28 P2 170.3(4) . . . . ?
P3 C27 C28 P2 -16.0(6) . . . . ?
C27 C28 C29 C30 1.6(7) . . . . ?
P2 C28 C29 C30 -171.8(4) . . . . ?
C28 C29 C30 C31 1.7(8) . . . . ?
C29 C30 C31 C32 -3.4(8) . . . . ?
C28 C27 C32 C31 1.3(7) . . . . ?
P3 C27 C32 C31 -172.6(4) . . . . ?
C30 C31 C32 C27 1.9(8) . . . . ?
C39 C34 C35 C36 1.4(8) . . . . ?
P5 C34 C35 C36 -179.0(4) . . . . ?
C34 C35 C36 C37 -0.8(9) . . . . ?
C35 C36 C37 C38 -0.3(9) . . . . ?
C36 C37 C38 C39 0.7(9) . . . . ?
C37 C38 C39 C34 -0.1(8) . . . . ?
C37 C38 C39 P6 -177.1(4) . . . . ?
C35 C34 C39 C38 -0.9(7) . . . . ?
P5 C34 C39 C38 179.5(4) . . . . ?
C35 C34 C39 P6 175.9(4) . . . . ?
P5 C34 C39 P6 -3.6(6) . . . . ?
C45 C40 C41 C42 1.8(7) . . . . ?
P6 C40 C41 C42 -168.2(4) . . . . ?
C40 C41 C42 C43 -0.2(8) . . . . ?
C41 C42 C43 C44 -0.9(8) . . . . ?
C42 C43 C44 C45 0.5(8) . . . . ?
C41 C40 C45 C44 -2.2(7) . . . . ?
P6 C40 C45 C44 168.2(4) . . . . ?
C43 C44 C45 C40 1.1(8) . . . . ?
C51 C46 C47 C48 0.7(7) . . . . ?
P6 C46 C47 C48 -179.6(4) . . . . ?
C46 C47 C48 C49 0.3(8) . . . . ?
C47 C48 C49 C50 -0.8(9) . . . . ?
C48 C49 C50 C51 0.4(9) . . . . ?
C47 C46 C51 C50 -1.1(7) . . . . ?
P6 C46 C51 C50 179.3(4) . . . . ?
C49 C50 C51 C46 0.6(8) . . . . ?
C69 C52 C53 C66 -2.2(7) . . . . ?
P5 C52 C53 C66 171.9(4) . . . . ?
C69 C52 C53 P4 175.2(4) . . . . ?
P5 C52 C53 P4 -10.7(6) . . . . ?
C59 C54 C55 C56 2.7(7) . . . . ?
P4 C54 C55 C56 176.3(4) . . . . ?
C54 C55 C56 C57 -1.8(8) . . . . ?
C55 C56 C57 C58 -0.1(9) . . . . ?
C56 C57 C58 C59 1.0(8) . . . . ?
C57 C58 C59 C54 -0.1(8) . . . . ?
C55 C54 C59 C58 -1.8(7) . . . . ?
P4 C54 C59 C58 -175.4(4) . . . . ?
C65 C60 C61 C62 0.2(8) . . . . ?
P4 C60 C61 C62 -177.7(4) . . . . ?
C60 C61 C62 C63 0.5(8) . . . . ?
C61 C62 C63 C64 -0.7(9) . . . . ?
C62 C63 C64 C65 0.2(9) . . . . ?
C63 C64 C65 C60 0.6(9) . . . . ?
C61 C60 C65 C64 -0.7(8) . . . . ?
P4 C60 C65 C64 177.1(4) . . . . ?
C52 C53 C66 C67 -1.1(7) . . . . ?
P4 C53 C66 C67 -178.5(4) . . . . ?
C53 C66 C67 C68 4.0(8) . . . . ?
C66 C67 C68 C69 -3.5(8) . . . . ?
C67 C68 C69 C52 0.2(8) . . . . ?
C53 C52 C69 C68 2.7(7) . . . . ?
P5 C52 C69 C68 -171.6(4) . . . . ?
C75 C70 C71 C72 0.1(8) . . . . ?
P5 C70 C71 C72 176.4(4) . . . . ?
C70 C71 C72 C73 -1.0(9) . . . . ?
C71 C72 C73 C74 1.3(10) . . . . ?
C72 C73 C74 C75 -0.7(10) . . . . ?
C73 C74 C75 C70 -0.2(9) . . . . ?
C71 C70 C75 C74 0.5(8) . . . . ?
P5 C70 C75 C74 -175.6(4) . . . . ?
C81 C76 C77 C78 0.3(7) . . . . ?
P2 C76 C77 C78 -178.4(4) . . . . ?
C76 C77 C78 C79 -0.3(8) . . . . ?
C77 C78 C79 C80 0.0(8) . . . . ?
C78 C79 C80 C81 0.3(8) . . . . ?
C77 C76 C81 C80 0.0(7) . . . . ?
P2 C76 C81 C80 178.6(4) . . . . ?
C79 C80 C81 C76 -0.2(8) . . . . ?
C13 C14 C82 C83 -1.4(8) . . . . ?
P2 C14 C82 C83 176.2(4) . . . . ?
C14 C82 C83 C84 -0.2(8) . . . . ?
C82 C83 C84 C85 1.0(9) . . . . ?
C83 C84 C85 C13 -0.3(9) . . . . ?
C14 C13 C85 C84 -1.3(8) . . . . ?
P1 C13 C85 C84 -179.7(4) . . . . ?
C12 C7 P1 C1 -78.8(4) . . . . ?
C8 C7 P1 C1 93.0(5) . . . . ?
C12 C7 P1 C13 172.0(4) . . . . ?
C8 C7 P1 C13 -16.2(5) . . . . ?
C12 C7 P1 Au1 36.8(5) . . . . ?
C8 C7 P1 Au1 -151.4(4) . . . . ?
C6 C1 P1 C7 -20.1(5) . . . . ?
C2 C1 P1 C7 157.9(4) . . . . ?
C6 C1 P1 C13 91.1(5) . . . . ?
C2 C1 P1 C13 -90.9(4) . . . . ?
C6 C1 P1 Au1 -143.7(4) . . . . ?
C2 C1 P1 Au1 34.3(4) . . . . ?
C14 C13 P1 C7 -86.4(5) . . . . ?
C85 C13 P1 C7 91.9(4) . . . . ?
C14 C13 P1 C1 165.8(4) . . . . ?
C85 C13 P1 C1 -15.9(5) . . . . ?
C14 C13 P1 Au1 48.5(5) . . . . ?
C85 C13 P1 Au1 -133.1(4) . . . . ?
Cu1 O1 P2 C76 68.9(2) . . . . ?
Cu1 O1 P2 C28 -50.8(3) . . . . ?
Cu1 O1 P2 C14 -174.1(2) . . . . ?
C81 C76 P2 O1 -154.0(4) . . . . ?
C77 C76 P2 O1 24.7(4) . . . . ?
C81 C76 P2 C28 -27.7(4) . . . . ?
C77 C76 P2 C28 151.0(4) . . . . ?
C81 C76 P2 C14 85.7(4) . . . . ?
C77 C76 P2 C14 -95.6(4) . . . . ?
C29 C28 P2 O1 -121.9(4) . . . . ?
C27 C28 P2 O1 64.8(4) . . . . ?
C29 C28 P2 C76 114.3(4) . . . . ?
C27 C28 P2 C76 -58.9(4) . . . . ?
C29 C28 P2 C14 2.9(5) . . . . ?
C27 C28 P2 C14 -170.3(4) . . . . ?
C82 C14 P2 O1 -164.6(4) . . . . ?
C13 C14 P2 O1 12.8(5) . . . . ?
C82 C14 P2 C76 -43.6(4) . . . . ?
C13 C14 P2 C76 133.9(4) . . . . ?
C82 C14 P2 C28 67.4(4) . . . . ?
C13 C14 P2 C28 -115.2(4) . . . . ?
C20 C15 P3 C21 105.6(4) . . . . ?
C16 C15 P3 C21 -67.9(4) . . . . ?
C20 C15 P3 C27 -145.3(4) . . . . ?
C16 C15 P3 C27 41.1(5) . . . . ?
C20 C15 P3 Cu1 -19.1(4) . . . . ?
C16 C15 P3 Cu1 167.4(3) . . . . ?
C22 C21 P3 C15 165.0(4) . . . . ?
C26 C21 P3 C15 -20.5(5) . . . . ?
C22 C21 P3 C27 52.7(4) . . . . ?
C26 C21 P3 C27 -132.8(4) . . . . ?
C22 C21 P3 Cu1 -69.4(4) . . . . ?
C26 C21 P3 Cu1 105.1(4) . . . . ?
C32 C27 P3 C15 -86.1(4) . . . . ?
C28 C27 P3 C15 100.3(4) . . . . ?
C32 C27 P3 C21 21.5(4) . . . . ?
C28 C27 P3 C21 -152.1(4) . . . . ?
C32 C27 P3 Cu1 145.3(4) . . . . ?
C28 C27 P3 Cu1 -28.3(4) . . . . ?
Cu1 O2 P5 C70 69.7(3) . . . . ?
Cu1 O2 P5 C34 -175.37(19) . . . . ?
Cu1 O2 P5 C52 -51.9(3) . . . . ?
C71 C70 P5 O2 36.2(4) . . . . ?
C75 C70 P5 O2 -147.6(4) . . . . ?
C71 C70 P5 C34 -83.1(4) . . . . ?
C75 C70 P5 C34 93.1(5) . . . . ?
C71 C70 P5 C52 163.9(4) . . . . ?
C75 C70 P5 C52 -19.9(5) . . . . ?
C35 C34 P5 O2 -167.0(4) . . . . ?
C39 C34 P5 O2 12.6(5) . . . . ?
C35 C34 P5 C70 -46.5(4) . . . . ?
C39 C34 P5 C70 133.1(4) . . . . ?
C35 C34 P5 C52 64.7(4) . . . . ?
C39 C34 P5 C52 -115.7(4) . . . . ?
C69 C52 P5 O2 -126.5(4) . . . . ?
C53 C52 P5 O2 59.4(4) . . . . ?
C69 C52 P5 C70 108.3(4) . . . . ?
C53 C52 P5 C70 -65.8(4) . . . . ?
C69 C52 P5 C34 -1.5(4) . . . . ?
C53 C52 P5 C34 -175.7(4) . . . . ?
C45 C40 P6 C46 -75.1(4) . . . . ?
C41 C40 P6 C46 95.2(4) . . . . ?
C45 C40 P6 C39 176.7(4) . . . . ?
C41 C40 P6 C39 -13.0(5) . . . . ?
C45 C40 P6 Au1 42.8(4) . . . . ?
C41 C40 P6 Au1 -146.9(3) . . . . ?
C51 C46 P6 C40 -12.3(5) . . . . ?
C47 C46 P6 C40 168.1(4) . . . . ?
C51 C46 P6 C39 97.6(4) . . . . ?
C47 C46 P6 C39 -82.1(4) . . . . ?
C51 C46 P6 Au1 -136.7(4) . . . . ?
C47 C46 P6 Au1 43.6(4) . . . . ?
C38 C39 P6 C40 97.8(4) . . . . ?
C34 C39 P6 C40 -79.1(4) . . . . ?
C38 C39 P6 C46 -9.1(4) . . . . ?
C34 C39 P6 C46 174.1(4) . . . . ?
C38 C39 P6 Au1 -128.4(4) . . . . ?
C34 C39 P6 Au1 54.7(4) . . . . ?
C61 C60 P4 C54 119.0(4) . . . . ?
C65 C60 P4 C54 -58.8(5) . . . . ?
C61 C60 P4 C53 -132.4(4) . . . . ?
C65 C60 P4 C53 49.8(5) . . . . ?
C61 C60 P4 Cu1 -6.5(5) . . . . ?
C65 C60 P4 Cu1 175.7(4) . . . . ?
C55 C54 P4 C60 158.5(4) . . . . ?
C59 C54 P4 C60 -28.0(4) . . . . ?
C55 C54 P4 C53 49.8(4) . . . . ?
C59 C54 P4 C53 -136.7(4) . . . . ?
C55 C54 P4 Cu1 -73.7(4) . . . . ?
C59 C54 P4 Cu1 99.8(4) . . . . ?
C66 C53 P4 C60 -82.8(4) . . . . ?
C52 C53 P4 C60 99.8(4) . . . . ?
C66 C53 P4 C54 24.4(4) . . . . ?
C52 C53 P4 C54 -153.0(4) . . . . ?
C66 C53 P4 Cu1 148.5(3) . . . . ?
C52 C53 P4 Cu1 -28.8(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
C47 H47 F7 0.95 2.58 3.206(7) 123.6 2_645
C69 H69 F12 0.95 2.63 3.436(8) 143.4 2_645

_refine_diff_density_max         2.865
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.118



####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1484974'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 Br Cu P3'
_chemical_formula_sum            'C42 H33 Br Cu P3'
_chemical_formula_weight         774.04

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4272(6)
_cell_length_b                   18.5516(8)
_cell_length_c                   13.7711(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.0870(10)
_cell_angle_gamma                90
_cell_volume                     3411.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      31.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    1.983
_shelx_estimated_absorpt_T_min   0.444
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            83446
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.848
_diffrn_reflns_theta_max         31.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11384
_reflns_number_gt                8215
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0355P)²+0.6885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11384
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.003
_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
C1 C 0.61866(15) 0.82805(10) 0.11266(15) 0.0128(4) Uani 1 1 d . . . . .
C2 C 0.60294(15) 0.84877(10) 0.20780(15) 0.0130(4) Uani 1 1 d . . . . .
C3 C 0.51293(15) 0.83099(10) 0.24453(16) 0.0157(4) Uani 1 1 d . . . . .
H4 H 0.5025 0.8445 0.3092 0.019 Uiso 1 1 calc R U . . .
C4 C 0.43859(16) 0.79360(11) 0.18712(16) 0.0179(4) Uani 1 1 d . . . . .
H1 H 0.3781 0.7809 0.2129 0.022 Uiso 1 1 calc R U . . .
C5 C 0.45302(16) 0.77496(11) 0.09229(17) 0.0197(5) Uani 1 1 d . . . . .
H2 H 0.4018 0.7502 0.0526 0.024 Uiso 1 1 calc R U . . .
C6 C 0.54198(15) 0.79232(11) 0.05499(16) 0.0166(4) Uani 1 1 d . . . . .
H3 H 0.5509 0.7798 -0.0104 0.020 Uiso 1 1 calc R U . . .
C7 C 0.67790(15) 0.88381(10) 0.40483(15) 0.0138(4) Uani 1 1 d . . . . .
C8 C 0.70372(16) 0.81543(11) 0.44242(16) 0.0197(4) Uani 1 1 d . . . . .
H9 H 0.7321 0.7809 0.4025 0.024 Uiso 1 1 calc R U . . .
C9 C 0.68823(17) 0.79775(12) 0.53738(17) 0.0236(5) Uani 1 1 d . . . . .
H5 H 0.7050 0.7509 0.5618 0.028 Uiso 1 1 calc R U . . .
C10 C 0.64874(18) 0.84766(13) 0.59641(17) 0.0266(5) Uani 1 1 d . . . . .
H6 H 0.6383 0.8353 0.6615 0.032 Uiso 1 1 calc R U . . .
C11 C 0.62410(18) 0.91615(13) 0.56086(17) 0.0250(5) Uani 1 1 d . . . . .
H7 H 0.5969 0.9507 0.6017 0.030 Uiso 1 1 calc R U . . .
C12 C 0.63922(16) 0.93415(11) 0.46553(16) 0.0190(4) Uani 1 1 d . . . . .
H8 H 0.6230 0.9812 0.4417 0.023 Uiso 1 1 calc R U . . .
C13 C 0.66520(15) 0.99337(10) 0.25053(14) 0.0123(4) Uani 1 1 d . . . . .
C14 C 0.73678(15) 1.04096(10) 0.21844(14) 0.0121(4) Uani 1 1 d . . . . .
C15 C 0.70691(16) 1.11065(10) 0.18852(15) 0.0172(4) Uani 1 1 d . . . . .
H13 H 0.7549 1.1432 0.1677 0.021 Uiso 1 1 calc R U . . .
C16 C 0.60861(17) 1.13260(11) 0.18898(16) 0.0203(5) Uani 1 1 d . . . . .
H12 H 0.5895 1.1799 0.1683 0.024 Uiso 1 1 calc R U . . .
C17 C 0.53764(16) 1.08561(11) 0.21962(16) 0.0200(5) Uani 1 1 d . . . . .
H10 H 0.4700 1.1006 0.2194 0.024 Uiso 1 1 calc R U . . .
C18 C 0.56622(16) 1.01670(11) 0.25047(15) 0.0161(4) Uani 1 1 d . . . . .
H11 H 0.5176 0.9848 0.2719 0.019 Uiso 1 1 calc R U . . .
C19 C 0.93379(15) 1.03884(10) 0.32334(14) 0.0133(4) Uani 1 1 d . . . . .
C20 C 1.03362(16) 1.01738(11) 0.33982(16) 0.0182(4) Uani 1 1 d . . . . .
H18 H 1.0602 0.9851 0.2956 0.022 Uiso 1 1 calc R U . . .
C21 C 1.09426(17) 1.04276(12) 0.42008(16) 0.0212(5) Uani 1 1 d . . . . .
H14 H 1.1629 1.0293 0.4296 0.025 Uiso 1 1 calc R U . . .
C22 C 1.05477(17) 1.08791(11) 0.48656(16) 0.0205(5) Uani 1 1 d . . . . .
H15 H 1.0961 1.1050 0.5420 0.025 Uiso 1 1 calc R U . . .
C23 C 0.95515(17) 1.10800(11) 0.47201(16) 0.0207(5) Uani 1 1 d . . . . .
H16 H 0.9278 1.1381 0.5183 0.025 Uiso 1 1 calc R U . . .
C24 C 0.89486(16) 1.08433(11) 0.38981(16) 0.0177(4) Uani 1 1 d . . . . .
H17 H 0.8269 1.0993 0.3792 0.021 Uiso 1 1 calc R U . . .
C25 C 0.91201(15) 1.06957(10) 0.12228(15) 0.0137(4) Uani 1 1 d . . . . .
C26 C 0.89900(16) 1.05061(11) 0.02399(15) 0.0179(4) Uani 1 1 d . . . . .
H23 H 0.8673 1.0063 0.0048 0.021 Uiso 1 1 calc R U . . .
C27 C 0.93194(17) 1.09595(12) -0.04632(16) 0.0213(5) Uani 1 1 d . . . . .
H22 H 0.9220 1.0828 -0.1133 0.026 Uiso 1 1 calc R U . . .
C28 C 0.97920(16) 1.16014(11) -0.01887(16) 0.0184(4) Uani 1 1 d . . . . .
H21 H 1.0018 1.1911 -0.0669 0.022 Uiso 1 1 calc R U . . .
C29 C 0.99349(16) 1.17910(11) 0.07896(16) 0.0187(4) Uani 1 1 d . . . . .
H19 H 1.0264 1.2230 0.0979 0.022 Uiso 1 1 calc R U . . .
C30 C 0.96035(16) 1.13463(10) 0.14909(16) 0.0166(4) Uani 1 1 d . . . . .
H20 H 0.9703 1.1482 0.2159 0.020 Uiso 1 1 calc R U . . .
C31 C 0.70971(15) 0.91079(10) -0.03032(15) 0.0131(4) Uani 1 1 d . . . . .
C32 C 0.76023(16) 0.91143(11) -0.11372(15) 0.0165(4) Uani 1 1 d . . . . .
H28 H 0.8044 0.8731 -0.1253 0.020 Uiso 1 1 calc R U . . .
C33 C 0.74607(16) 0.96826(12) -0.18024(16) 0.0202(5) Uani 1 1 d . . . . .
H27 H 0.7792 0.9678 -0.2379 0.024 Uiso 1 1 calc R U . . .
C34 C 0.68402(17) 1.02513(12) -0.16251(16) 0.0214(5) Uani 1 1 d . . . . .
H26 H 0.6760 1.0643 -0.2070 0.026 Uiso 1 1 calc R U . . .
C35 C 0.63343(16) 1.02503(11) -0.07990(16) 0.0197(5) Uani 1 1 d . . . . .
H25 H 0.5904 1.0640 -0.0682 0.024 Uiso 1 1 calc R U . . .
C36 C 0.64555(15) 0.96810(10) -0.01424(15) 0.0154(4) Uani 1 1 d . . . . .
H24 H 0.6101 0.9680 0.0419 0.018 Uiso 1 1 calc R U . . .
C37 C 0.76702(15) 0.76089(10) 0.00666(15) 0.0123(4) Uani 1 1 d . . . . .
C38 C 0.72392(15) 0.74063(11) -0.08646(15) 0.0163(4) Uani 1 1 d . . . . .
H33 H 0.6786 0.7723 -0.1230 0.020 Uiso 1 1 calc R U . . .
C39 C 0.74722(17) 0.67443(11) -0.12555(16) 0.0199(5) Uani 1 1 d . . . . .
H29 H 0.7175 0.6608 -0.1886 0.024 Uiso 1 1 calc R U . . .
C40 C 0.81351(17) 0.62831(11) -0.07297(17) 0.0216(5) Uani 1 1 d . . . . .
H32 H 0.8299 0.5834 -0.1003 0.026 Uiso 1 1 calc R U . . .
C41 C 0.85625(17) 0.64752(11) 0.01970(17) 0.0212(5) Uani 1 1 d . . . . .
H30 H 0.9014 0.6156 0.0559 0.025 Uiso 1 1 calc R U . . .
C42 C 0.83296(16) 0.71362(10) 0.05955(15) 0.0158(4) Uani 1 1 d . . . . .
H31 H 0.8621 0.7266 0.1230 0.019 Uiso 1 1 calc R U . . .
P1 P 0.74085(4) 0.84528(3) 0.06759(4) 0.01113(10) Uani 1 1 d . . . . .
P2 P 0.70277(4) 0.90010(3) 0.27898(4) 0.01128(10) Uani 1 1 d . . . . .
P3 P 0.86478(4) 1.00826(3) 0.21033(4) 0.01167(10) Uani 1 1 d . . . . .
Cu1 Cu 0.84240(2) 0.88600(2) 0.19962(2) 0.01185(6) Uani 1 1 d . . . . .
Br1 Br 0.97987(2) 0.81588(2) 0.27424(2) 0.01648(5) 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
C1 C6 1.399(3) . ?
C1 C2 1.403(3) . ?
C1 P1 1.843(2) . ?
C2 C3 1.398(3) . ?
C2 P2 1.840(2) . ?
C3 C4 1.391(3) . ?
C3 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H1 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H2 0.9500 . ?
C6 H3 0.9500 . ?
C7 C12 1.390(3) . ?
C7 C8 1.400(3) . ?
C7 P2 1.825(2) . ?
C8 C9 1.385(3) . ?
C8 H9 0.9500 . ?
C9 C10 1.375(3) . ?
C9 H5 0.9500 . ?
C10 C11 1.389(3) . ?
C10 H6 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H7 0.9500 . ?
C12 H8 0.9500 . ?
C13 C18 1.398(3) . ?
C13 C14 1.410(3) . ?
C13 P2 1.8330(19) . ?
C14 C15 1.403(3) . ?
C14 P3 1.837(2) . ?
C15 C16 1.382(3) . ?
C15 H13 0.9500 . ?
C16 C17 1.390(3) . ?
C16 H12 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H10 0.9500 . ?
C18 H11 0.9500 . ?
C19 C24 1.387(3) . ?
C19 C20 1.394(3) . ?
C19 P3 1.816(2) . ?
C20 C21 1.384(3) . ?
C20 H18 0.9500 . ?
C21 C22 1.387(3) . ?
C21 H14 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H15 0.9500 . ?
C23 C24 1.391(3) . ?
C23 H16 0.9500 . ?
C24 H17 0.9500 . ?
C25 C26 1.392(3) . ?
C25 C30 1.401(3) . ?
C25 P3 1.825(2) . ?
C26 C27 1.390(3) . ?
C26 H23 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H22 0.9500 . ?
C28 C29 1.386(3) . ?
C28 H21 0.9500 . ?
C29 C30 1.379(3) . ?
C29 H19 0.9500 . ?
C30 H20 0.9500 . ?
C31 C32 1.394(3) . ?
C31 C36 1.401(3) . ?
C31 P1 1.830(2) . ?
C32 C33 1.396(3) . ?
C32 H28 0.9500 . ?
C33 C34 1.382(3) . ?
C33 H27 0.9500 . ?
C34 C35 1.385(3) . ?
C34 H26 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H25 0.9500 . ?
C36 H24 0.9500 . ?
C37 C42 1.395(3) . ?
C37 C38 1.401(3) . ?
C37 P1 1.8278(19) . ?
C38 C39 1.390(3) . ?
C38 H33 0.9500 . ?
C39 C40 1.383(3) . ?
C39 H29 0.9500 . ?
C40 C41 1.389(3) . ?
C40 H32 0.9500 . ?
C41 C42 1.392(3) . ?
C41 H30 0.9500 . ?
C42 H31 0.9500 . ?
P1 Cu1 2.2826(5) . ?
P2 Cu1 2.2831(6) . ?
P3 Cu1 2.2906(5) . ?
Cu1 Br1 2.3986(3) . ?

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
C6 C1 C2 119.05(19) . . ?
C6 C1 P1 121.27(16) . . ?
C2 C1 P1 119.65(15) . . ?
C3 C2 C1 119.65(18) . . ?
C3 C2 P2 122.56(16) . . ?
C1 C2 P2 117.78(15) . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H4 119.7 . . ?
C2 C3 H4 119.7 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H1 120.1 . . ?
C3 C4 H1 120.1 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H2 119.9 . . ?
C6 C5 H2 119.9 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 H3 119.6 . . ?
C1 C6 H3 119.6 . . ?
C12 C7 C8 118.7(2) . . ?
C12 C7 P2 125.28(16) . . ?
C8 C7 P2 115.99(16) . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H9 119.7 . . ?
C7 C8 H9 119.7 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H5 119.8 . . ?
C8 C9 H5 119.8 . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H6 120.0 . . ?
C11 C10 H6 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H7 120.0 . . ?
C12 C11 H7 120.0 . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 H8 119.7 . . ?
C7 C12 H8 119.7 . . ?
C18 C13 C14 119.05(17) . . ?
C18 C13 P2 122.18(15) . . ?
C14 C13 P2 118.47(15) . . ?
C15 C14 C13 119.08(19) . . ?
C15 C14 P3 121.79(16) . . ?
C13 C14 P3 119.04(14) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H13 119.5 . . ?
C14 C15 H13 119.5 . . ?
C15 C16 C17 120.17(19) . . ?
C15 C16 H12 119.9 . . ?
C17 C16 H12 119.9 . . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H10 120.2 . . ?
C16 C17 H10 120.2 . . ?
C17 C18 C13 121.1(2) . . ?
C17 C18 H11 119.4 . . ?
C13 C18 H11 119.4 . . ?
C24 C19 C20 119.30(19) . . ?
C24 C19 P3 124.18(16) . . ?
C20 C19 P3 116.43(15) . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H18 119.8 . . ?
C19 C20 H18 119.8 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 H14 120.0 . . ?
C22 C21 H14 120.0 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H15 120.0 . . ?
C21 C22 H15 120.0 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H16 119.9 . . ?
C24 C23 H16 119.9 . . ?
C19 C24 C23 120.1(2) . . ?
C19 C24 H17 120.0 . . ?
C23 C24 H17 120.0 . . ?
C26 C25 C30 118.75(19) . . ?
C26 C25 P3 118.17(15) . . ?
C30 C25 P3 123.08(16) . . ?
C27 C26 C25 120.54(19) . . ?
C27 C26 H23 119.7 . . ?
C25 C26 H23 119.7 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H22 120.0 . . ?
C26 C27 H22 120.0 . . ?
C27 C28 C29 119.8(2) . . ?
C27 C28 H21 120.1 . . ?
C29 C28 H21 120.1 . . ?
C30 C29 C28 120.48(19) . . ?
C30 C29 H19 119.8 . . ?
C28 C29 H19 119.8 . . ?
C29 C30 C25 120.4(2) . . ?
C29 C30 H20 119.8 . . ?
C25 C30 H20 119.8 . . ?
C32 C31 C36 119.00(18) . . ?
C32 C31 P1 121.28(15) . . ?
C36 C31 P1 118.93(16) . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H28 119.9 . . ?
C33 C32 H28 119.9 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H27 119.9 . . ?
C32 C33 H27 119.9 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H26 120.0 . . ?
C35 C34 H26 120.0 . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 H25 119.9 . . ?
C36 C35 H25 119.9 . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 H24 119.8 . . ?
C31 C36 H24 119.8 . . ?
C42 C37 C38 119.13(18) . . ?
C42 C37 P1 116.17(15) . . ?
C38 C37 P1 124.68(15) . . ?
C39 C38 C37 120.22(19) . . ?
C39 C38 H33 119.9 . . ?
C37 C38 H33 119.9 . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H29 119.9 . . ?
C38 C39 H29 119.9 . . ?
C39 C40 C41 120.17(19) . . ?
C39 C40 H32 119.9 . . ?
C41 C40 H32 119.9 . . ?
C40 C41 C42 120.0(2) . . ?
C40 C41 H30 120.0 . . ?
C42 C41 H30 120.0 . . ?
C41 C42 C37 120.29(19) . . ?
C41 C42 H31 119.9 . . ?
C37 C42 H31 119.9 . . ?
C37 P1 C31 105.70(9) . . ?
C37 P1 C1 103.15(9) . . ?
C31 P1 C1 102.79(9) . . ?
C37 P1 Cu1 121.43(7) . . ?
C31 P1 Cu1 115.95(6) . . ?
C1 P1 Cu1 105.49(7) . . ?
C7 P2 C13 106.58(9) . . ?
C7 P2 C2 102.94(9) . . ?
C13 P2 C2 101.90(9) . . ?
C7 P2 Cu1 132.68(7) . . ?
C13 P2 Cu1 103.14(7) . . ?
C2 P2 Cu1 105.93(7) . . ?
C19 P3 C25 101.13(9) . . ?
C19 P3 C14 103.91(9) . . ?
C25 P3 C14 103.17(9) . . ?
C19 P3 Cu1 114.58(6) . . ?
C25 P3 Cu1 128.83(7) . . ?
C14 P3 Cu1 102.34(6) . . ?
P1 Cu1 P2 88.15(2) . . ?
P1 Cu1 P3 116.24(2) . . ?
P2 Cu1 P3 87.96(2) . . ?
P1 Cu1 Br1 121.963(16) . . ?
P2 Cu1 Br1 119.394(17) . . ?
P3 Cu1 Br1 114.817(17) . . ?

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 C2 C3 2.5(3) . . . . ?
P1 C1 C2 C3 -175.31(14) . . . . ?
C6 C1 C2 P2 -176.64(14) . . . . ?
P1 C1 C2 P2 5.6(2) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
P2 C2 C3 C4 178.42(15) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C2 C1 C6 C5 -2.5(3) . . . . ?
P1 C1 C6 C5 175.22(15) . . . . ?
C12 C7 C8 C9 1.8(3) . . . . ?
P2 C7 C8 C9 179.74(17) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C7 0.7(3) . . . . ?
C8 C7 C12 C11 -1.7(3) . . . . ?
P2 C7 C12 C11 -179.35(17) . . . . ?
C18 C13 C14 C15 0.8(3) . . . . ?
P2 C13 C14 C15 174.64(15) . . . . ?
C18 C13 C14 P3 -175.74(15) . . . . ?
P2 C13 C14 P3 -1.9(2) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
P3 C14 C15 C16 175.58(16) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C13 -0.6(3) . . . . ?
C14 C13 C18 C17 -0.1(3) . . . . ?
P2 C13 C18 C17 -173.71(16) . . . . ?
C24 C19 C20 C21 -1.9(3) . . . . ?
P3 C19 C20 C21 174.84(16) . . . . ?
C19 C20 C21 C22 2.2(3) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C20 C19 C24 C23 -0.1(3) . . . . ?
P3 C19 C24 C23 -176.55(16) . . . . ?
C22 C23 C24 C19 1.7(3) . . . . ?
C30 C25 C26 C27 -1.0(3) . . . . ?
P3 C25 C26 C27 178.85(17) . . . . ?
C25 C26 C27 C28 0.8(3) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 C30 -0.4(3) . . . . ?
C28 C29 C30 C25 0.2(3) . . . . ?
C26 C25 C30 C29 0.5(3) . . . . ?
P3 C25 C30 C29 -179.32(16) . . . . ?
C36 C31 C32 C33 -0.5(3) . . . . ?
P1 C31 C32 C33 -170.25(16) . . . . ?
C31 C32 C33 C34 1.7(3) . . . . ?
C32 C33 C34 C35 -1.8(3) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C34 C35 C36 C31 0.7(3) . . . . ?
C32 C31 C36 C35 -0.7(3) . . . . ?
P1 C31 C36 C35 169.28(16) . . . . ?
C42 C37 C38 C39 -0.4(3) . . . . ?
P1 C37 C38 C39 -178.61(16) . . . . ?
C37 C38 C39 C40 -0.3(3) . . . . ?
C38 C39 C40 C41 0.8(3) . . . . ?
C39 C40 C41 C42 -0.5(3) . . . . ?
C40 C41 C42 C37 -0.2(3) . . . . ?
C38 C37 C42 C41 0.6(3) . . . . ?
P1 C37 C42 C41 179.04(16) . . . . ?
C42 C37 P1 C31 152.35(16) . . . . ?
C38 C37 P1 C31 -29.4(2) . . . . ?
C42 C37 P1 C1 -100.09(17) . . . . ?
C38 C37 P1 C1 78.20(19) . . . . ?
C42 C37 P1 Cu1 17.57(19) . . . . ?
C38 C37 P1 Cu1 -164.14(15) . . . . ?
C32 C31 P1 C37 -38.34(18) . . . . ?
C36 C31 P1 C37 151.90(16) . . . . ?
C32 C31 P1 C1 -146.17(16) . . . . ?
C36 C31 P1 C1 44.07(17) . . . . ?
C32 C31 P1 Cu1 99.31(16) . . . . ?
C36 C31 P1 Cu1 -70.45(17) . . . . ?
C6 C1 P1 C37 -41.98(18) . . . . ?
C2 C1 P1 C37 135.75(15) . . . . ?
C6 C1 P1 C31 67.77(17) . . . . ?
C2 C1 P1 C31 -114.50(16) . . . . ?
C6 C1 P1 Cu1 -170.33(14) . . . . ?
C2 C1 P1 Cu1 7.41(16) . . . . ?
C12 C7 P2 C13 -0.8(2) . . . . ?
C8 C7 P2 C13 -178.57(15) . . . . ?
C12 C7 P2 C2 -107.65(18) . . . . ?
C8 C7 P2 C2 74.62(17) . . . . ?
C12 C7 P2 Cu1 125.83(16) . . . . ?
C8 C7 P2 Cu1 -51.90(19) . . . . ?
C18 C13 P2 C7 -62.86(18) . . . . ?
C14 C13 P2 C7 123.48(16) . . . . ?
C18 C13 P2 C2 44.69(19) . . . . ?
C14 C13 P2 C2 -128.97(16) . . . . ?
C18 C13 P2 Cu1 154.40(15) . . . . ?
C14 C13 P2 Cu1 -19.26(16) . . . . ?
C3 C2 P2 C7 23.12(18) . . . . ?
C1 C2 P2 C7 -157.79(15) . . . . ?
C3 C2 P2 C13 -87.23(18) . . . . ?
C1 C2 P2 C13 91.86(16) . . . . ?
C3 C2 P2 Cu1 165.21(15) . . . . ?
C1 C2 P2 Cu1 -15.70(16) . . . . ?
C24 C19 P3 C25 99.40(18) . . . . ?
C20 C19 P3 C25 -77.13(17) . . . . ?
C24 C19 P3 C14 -7.34(19) . . . . ?
C20 C19 P3 C14 176.13(15) . . . . ?
C24 C19 P3 Cu1 -118.16(16) . . . . ?
C20 C19 P3 Cu1 65.31(17) . . . . ?
C26 C25 P3 C19 161.79(17) . . . . ?
C30 C25 P3 C19 -18.35(19) . . . . ?
C26 C25 P3 C14 -90.89(17) . . . . ?
C30 C25 P3 C14 88.97(18) . . . . ?
C26 C25 P3 Cu1 27.2(2) . . . . ?
C30 C25 P3 Cu1 -152.99(14) . . . . ?
C15 C14 P3 C19 85.91(18) . . . . ?
C13 C14 P3 C19 -97.66(16) . . . . ?
C15 C14 P3 C25 -19.29(19) . . . . ?
C13 C14 P3 C25 157.14(15) . . . . ?
C15 C14 P3 Cu1 -154.56(15) . . . . ?
C13 C14 P3 Cu1 21.87(16) . . . . ?

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
C42 H31 Br1 0.95 2.98 3.872(2) 156.9 .
C42 H31 Br1 0.95 2.98 3.872(2) 156.9 .

_refine_diff_density_max         0.878
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.096

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1484978'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 Ag I O P3'
_chemical_formula_sum            'C42 H33 Ag I O P3'
_chemical_formula_weight         881.36

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'
Ag Ag -0.8971 1.1015 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.311(2)
_cell_length_b                   18.4966(15)
_cell_length_c                   10.3114(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3683.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9214
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      37.90


_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             1752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.965
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.197
_exptl_absorpt_coefficient_mu    1.548
_shelx_estimated_absorpt_T_min   0.317
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'


_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            121032
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.524
_diffrn_reflns_theta_max         31.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12786
_reflns_number_gt                12068
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0321P)²+1.7662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5506 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12786
_refine_ls_number_parameters     433
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0617
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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_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
C2 C 0.68134(15) 0.43342(17) -0.0683(3) 0.0227(6) Uani 1 1 d . . . . .
C3 C 0.75029(15) 0.41999(15) -0.1099(3) 0.0186(5) Uani 1 1 d . . . . .
C4 C 0.76069(16) 0.37014(16) -0.2106(3) 0.0213(5) Uani 1 1 d . . . . .
H1 H 0.8064 0.3608 -0.2402 0.026 Uiso 1 1 calc R U . . .
C5 C 0.70529(16) 0.33406(17) -0.2679(3) 0.0231(5) Uani 1 1 d . . . . .
H2 H 0.7136 0.2996 -0.3345 0.028 Uiso 1 1 calc R U . . .
C6 C 0.63825(17) 0.34825(18) -0.2281(3) 0.0268(6) Uani 1 1 d . . . . .
H4 H 0.6004 0.3243 -0.2682 0.032 Uiso 1 1 calc R U . . .
C7 C 0.62667(17) 0.39755(19) -0.1297(4) 0.0283(7) Uani 1 1 d . . . . .
H3 H 0.5805 0.4073 -0.1032 0.034 Uiso 1 1 calc R U . . .
C8 C 0.86167(16) 0.39833(16) 0.0722(3) 0.0209(5) Uani 1 1 d . . . . .
C9 C 0.8579(2) 0.32358(18) 0.0504(4) 0.0325(7) Uani 1 1 d . . . . .
H9 H 0.8332 0.3058 -0.0226 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8896(2) 0.2756(2) 0.1341(4) 0.0410(9) Uani 1 1 d . . . . .
H8 H 0.8869 0.2251 0.1183 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9257(2) 0.3015(2) 0.2423(4) 0.0392(9) Uani 1 1 d . . . . .
H7 H 0.9473 0.2685 0.3002 0.047 Uiso 1 1 calc R U . . .
C12 C 0.9299(2) 0.3743(2) 0.2646(4) 0.0388(8) Uani 1 1 d . . . . .
H6 H 0.9554 0.3918 0.3368 0.047 Uiso 1 1 calc R U . . .
C13 C 0.89672(18) 0.4232(2) 0.1815(3) 0.0292(6) Uani 1 1 d . . . . .
H5 H 0.8981 0.4735 0.1998 0.035 Uiso 1 1 calc R U . . .
C14 C 0.88564(15) 0.46593(16) -0.1772(3) 0.0209(5) Uani 1 1 d . . . . .
C15 C 0.93984(19) 0.41706(19) -0.1941(4) 0.0305(7) Uani 1 1 d . . . . .
H14 H 0.9495 0.3821 -0.1291 0.037 Uiso 1 1 calc R U . . .
C16 C 0.9799(2) 0.4197(2) -0.3069(4) 0.0380(9) Uani 1 1 d . . . . .
H10 H 1.0165 0.3860 -0.3187 0.046 Uiso 1 1 calc R U . . .
C17 C 0.9668(2) 0.4707(2) -0.4013(3) 0.0332(7) Uani 1 1 d . . . . .
H13 H 0.9940 0.4718 -0.4780 0.040 Uiso 1 1 calc R U . . .
C18 C 0.9141(2) 0.5199(2) -0.3840(4) 0.0386(8) Uani 1 1 d . . . . .
H11 H 0.9051 0.5551 -0.4489 0.046 Uiso 1 1 calc R U . . .
C19 C 0.8740(2) 0.5184(2) -0.2714(4) 0.0334(7) Uani 1 1 d . . . . .
H12 H 0.8386 0.5534 -0.2590 0.040 Uiso 1 1 calc R U . . .
C20 C 0.70105(16) 0.47232(17) 0.2009(3) 0.0243(6) Uani 1 1 d . . . . .
C21 C 0.69765(19) 0.39847(19) 0.2279(4) 0.0317(7) Uani 1 1 d . . . . .
H28 H 0.6762 0.3671 0.1670 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7247(2) 0.3698(2) 0.3411(4) 0.0369(8) Uani 1 1 d . . . . .
H27 H 0.7215 0.3195 0.3579 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7567(2) 0.4154(2) 0.4298(4) 0.0367(8) Uani 1 1 d . . . . .
H15 H 0.7758 0.3963 0.5074 0.044 Uiso 1 1 calc R U . . .
C24 C 0.76053(18) 0.48946(19) 0.4045(3) 0.0278(6) Uani 1 1 d . . . . .
H16 H 0.7821 0.5204 0.4661 0.033 Uiso 1 1 calc R U . . .
C25 C 0.73363(15) 0.51903(17) 0.2913(3) 0.0217(5) Uani 1 1 d . . . . .
C26 C 0.66954(15) 0.65777(16) 0.2462(3) 0.0208(5) Uani 1 1 d . . . . .
C27 C 0.65770(17) 0.71079(17) 0.1502(3) 0.0244(6) Uani 1 1 d . . . . .
H21 H 0.6931 0.7221 0.0895 0.029 Uiso 1 1 calc R U . . .
C28 C 0.59424(19) 0.74656(19) 0.1442(4) 0.0307(7) Uani 1 1 d . . . . .
H20 H 0.5862 0.7822 0.0796 0.037 Uiso 1 1 calc R U . . .
C29 C 0.54257(18) 0.7296(2) 0.2337(4) 0.0343(8) Uani 1 1 d . . . . .
H19 H 0.4994 0.7542 0.2304 0.041 Uiso 1 1 calc R U . . .
C30 C 0.55381(17) 0.6776(2) 0.3268(4) 0.0326(7) Uani 1 1 d . . . . .
H18 H 0.5183 0.6666 0.3873 0.039 Uiso 1 1 calc R U . . .
C31 C 0.61721(16) 0.64065(18) 0.3333(3) 0.0264(6) Uani 1 1 d . . . . .
H17 H 0.6243 0.6042 0.3968 0.032 Uiso 1 1 calc R U . . .
C32 C 0.79847(17) 0.65128(16) 0.3877(3) 0.0226(5) Uani 1 1 d . . . . .
C33 C 0.8676(2) 0.6692(2) 0.3708(3) 0.0333(7) Uani 1 1 d . . . . .
H26 H 0.8891 0.6606 0.2894 0.040 Uiso 1 1 calc R U . . .
C34 C 0.9059(2) 0.6995(2) 0.4707(5) 0.0435(9) Uani 1 1 d . . . . .
H22 H 0.9534 0.7105 0.4578 0.052 Uiso 1 1 calc R U . . .
C35 C 0.8751(3) 0.7137(2) 0.5887(4) 0.0408(9) Uani 1 1 d . . . . .
H23 H 0.9012 0.7351 0.6568 0.049 Uiso 1 1 calc R U . . .
C36 C 0.8062(3) 0.6966(3) 0.6072(4) 0.0511(12) Uani 1 1 d . . . . .
H25 H 0.7849 0.7059 0.6887 0.061 Uiso 1 1 calc R U . . .
C37 C 0.7677(2) 0.6660(3) 0.5072(4) 0.0418(10) Uani 1 1 d . . . . .
H24 H 0.7202 0.6550 0.5204 0.050 Uiso 1 1 calc R U . . .
C38 C 0.56857(18) 0.5019(2) 0.0753(4) 0.0345(8) Uani 1 1 d . . . . .
C39 C 0.5338(2) 0.4490(3) 0.1437(5) 0.0475(11) Uani 1 1 d . . . . .
H29 H 0.5588 0.4111 0.1847 0.057 Uiso 1 1 calc R U . . .
C40 C 0.4612(2) 0.4515(3) 0.1525(6) 0.0577(14) Uani 1 1 d . . . . .
H33 H 0.4372 0.4150 0.1991 0.069 Uiso 1 1 calc R U . . .
C41 C 0.4249(2) 0.5062(4) 0.0943(6) 0.0620(16) Uani 1 1 d . . . . .
H30 H 0.3758 0.5068 0.0992 0.074 Uiso 1 1 calc R U . . .
C42 C 0.4591(2) 0.5602(4) 0.0287(7) 0.0647(16) Uani 1 1 d . . . . .
H31 H 0.4337 0.5987 -0.0095 0.078 Uiso 1 1 calc R U . . .
C43 C 0.5317(2) 0.5586(3) 0.0182(5) 0.0485(11) Uani 1 1 d . . . . .
H32 H 0.5555 0.5958 -0.0273 0.058 Uiso 1 1 calc R U . . .
P2 P 0.66182(4) 0.50279(4) 0.05006(9) 0.02525(15) Uani 1 1 d . . . . .
P3 P 0.82645(3) 0.46588(4) -0.03892(8) 0.01852(12) Uani 1 1 d . . . . .
P1 P 0.75358(4) 0.61296(4) 0.24734(7) 0.01946(13) Uani 1 1 d . . . . .
Ag1 Ag 0.81940(2) 0.59438(2) 0.04030(2) 0.02163(5) Uani 1 1 d . . . . .
I1 I 0.89865(2) 0.70775(2) -0.03613(2) 0.02463(4) Uani 1 1 d . . . . .
O1 O 0.68509(13) 0.57499(13) 0.0026(2) 0.0296(5) 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
C2 C7 1.399(4) . ?
C2 C3 1.421(4) . ?
C2 P2 1.810(3) . ?
C3 C4 1.403(4) . ?
C3 P3 1.849(3) . ?
C4 C5 1.393(4) . ?
C4 H1 0.9500 . ?
C5 C6 1.383(5) . ?
C5 H2 0.9500 . ?
C6 C7 1.383(4) . ?
C6 H4 0.9500 . ?
C7 H3 0.9500 . ?
C8 C13 1.393(4) . ?
C8 C9 1.403(4) . ?
C8 P3 1.826(3) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(6) . ?
C10 H8 0.9500 . ?
C11 C12 1.369(6) . ?
C11 H7 0.9500 . ?
C12 C13 1.401(5) . ?
C12 H6 0.9500 . ?
C13 H5 0.9500 . ?
C14 C19 1.391(5) . ?
C14 C15 1.394(4) . ?
C14 P3 1.827(3) . ?
C15 C16 1.398(5) . ?
C15 H14 0.9500 . ?
C16 C17 1.379(6) . ?
C16 H10 0.9500 . ?
C17 C18 1.377(6) . ?
C17 H13 0.9500 . ?
C18 C19 1.396(5) . ?
C18 H11 0.9500 . ?
C19 H12 0.9500 . ?
C20 C21 1.396(5) . ?
C20 C25 1.418(4) . ?
C20 P2 1.820(4) . ?
C21 C22 1.384(6) . ?
C21 H28 0.9500 . ?
C22 C23 1.389(6) . ?
C22 H27 0.9500 . ?
C23 C24 1.396(5) . ?
C23 H15 0.9500 . ?
C24 C25 1.390(4) . ?
C24 H16 0.9500 . ?
C25 P1 1.836(3) . ?
C26 C31 1.388(4) . ?
C26 C27 1.412(5) . ?
C26 P1 1.822(3) . ?
C27 C28 1.394(5) . ?
C27 H21 0.9500 . ?
C28 C29 1.395(6) . ?
C28 H20 0.9500 . ?
C29 C30 1.377(6) . ?
C29 H19 0.9500 . ?
C30 C31 1.404(5) . ?
C30 H18 0.9500 . ?
C31 H17 0.9500 . ?
C32 C33 1.386(5) . ?
C32 C37 1.394(5) . ?
C32 P1 1.830(3) . ?
C33 C34 1.386(5) . ?
C33 H26 0.9500 . ?
C34 C35 1.379(8) . ?
C34 H22 0.9500 . ?
C35 C36 1.381(7) . ?
C35 H23 0.9500 . ?
C36 C37 1.392(5) . ?
C36 H25 0.9500 . ?
C37 H24 0.9500 . ?
C38 C39 1.380(7) . ?
C38 C43 1.399(6) . ?
C38 P2 1.819(4) . ?
C39 C40 1.405(6) . ?
C39 H29 0.9500 . ?
C40 C41 1.369(9) . ?
C40 H33 0.9500 . ?
C41 C42 1.377(10) . ?
C41 H30 0.9500 . ?
C42 C43 1.406(6) . ?
C42 H31 0.9500 . ?
C43 H32 0.9500 . ?
P2 O1 1.492(3) . ?
P3 Ag1 2.5170(7) . ?
P1 Ag1 2.5083(8) . ?
Ag1 I1 2.7130(3) . ?

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
C7 C2 C3 119.2(3) . . ?
C7 C2 P2 119.0(2) . . ?
C3 C2 P2 121.5(2) . . ?
C4 C3 C2 118.2(3) . . ?
C4 C3 P3 118.7(2) . . ?
C2 C3 P3 123.1(2) . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H1 119.4 . . ?
C3 C4 H1 119.4 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H2 119.9 . . ?
C4 C5 H2 119.9 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H4 120.2 . . ?
C5 C6 H4 120.2 . . ?
C6 C7 C2 121.5(3) . . ?
C6 C7 H3 119.2 . . ?
C2 C7 H3 119.2 . . ?
C13 C8 C9 118.7(3) . . ?
C13 C8 P3 117.5(2) . . ?
C9 C8 P3 123.7(2) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H8 120.0 . . ?
C11 C10 H8 120.0 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H7 120.0 . . ?
C10 C11 H7 120.0 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H6 119.8 . . ?
C13 C12 H6 119.8 . . ?
C8 C13 C12 120.2(3) . . ?
C8 C13 H5 119.9 . . ?
C12 C13 H5 119.9 . . ?
C19 C14 C15 119.1(3) . . ?
C19 C14 P3 116.4(2) . . ?
C15 C14 P3 124.5(3) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H14 120.1 . . ?
C16 C15 H14 120.1 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H10 119.7 . . ?
C15 C16 H10 119.7 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H13 120.1 . . ?
C16 C17 H13 120.1 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H11 119.9 . . ?
C19 C18 H11 119.9 . . ?
C14 C19 C18 120.4(3) . . ?
C14 C19 H12 119.8 . . ?
C18 C19 H12 119.8 . . ?
C21 C20 C25 119.1(3) . . ?
C21 C20 P2 117.0(3) . . ?
C25 C20 P2 123.9(2) . . ?
C22 C21 C20 121.6(3) . . ?
C22 C21 H28 119.2 . . ?
C20 C21 H28 119.2 . . ?
C21 C22 C23 119.4(3) . . ?
C21 C22 H27 120.3 . . ?
C23 C22 H27 120.3 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H15 120.1 . . ?
C24 C23 H15 120.1 . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H16 119.2 . . ?
C23 C24 H16 119.2 . . ?
C24 C25 C20 118.6(3) . . ?
C24 C25 P1 120.1(2) . . ?
C20 C25 P1 120.5(2) . . ?
C31 C26 C27 119.6(3) . . ?
C31 C26 P1 122.7(3) . . ?
C27 C26 P1 117.7(2) . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H21 119.9 . . ?
C26 C27 H21 119.9 . . ?
C27 C28 C29 119.5(3) . . ?
C27 C28 H20 120.2 . . ?
C29 C28 H20 120.2 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H19 119.8 . . ?
C28 C29 H19 119.8 . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 H18 119.6 . . ?
C31 C30 H18 119.6 . . ?
C26 C31 C30 119.5(3) . . ?
C26 C31 H17 120.2 . . ?
C30 C31 H17 120.2 . . ?
C33 C32 C37 118.3(3) . . ?
C33 C32 P1 116.7(2) . . ?
C37 C32 P1 124.9(3) . . ?
C34 C33 C32 121.1(4) . . ?
C34 C33 H26 119.4 . . ?
C32 C33 H26 119.4 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H22 119.9 . . ?
C33 C34 H22 119.9 . . ?
C34 C35 C36 119.5(3) . . ?
C34 C35 H23 120.2 . . ?
C36 C35 H23 120.2 . . ?
C35 C36 C37 120.3(4) . . ?
C35 C36 H25 119.8 . . ?
C37 C36 H25 119.8 . . ?
C36 C37 C32 120.4(4) . . ?
C36 C37 H24 119.8 . . ?
C32 C37 H24 119.8 . . ?
C39 C38 C43 120.0(4) . . ?
C39 C38 P2 124.2(3) . . ?
C43 C38 P2 115.8(3) . . ?
C38 C39 C40 119.7(5) . . ?
C38 C39 H29 120.2 . . ?
C40 C39 H29 120.2 . . ?
C41 C40 C39 120.5(6) . . ?
C41 C40 H33 119.8 . . ?
C39 C40 H33 119.8 . . ?
C40 C41 C42 120.4(4) . . ?
C40 C41 H30 119.8 . . ?
C42 C41 H30 119.8 . . ?
C41 C42 C43 120.1(5) . . ?
C41 C42 H31 120.0 . . ?
C43 C42 H31 120.0 . . ?
C38 C43 C42 119.3(5) . . ?
C38 C43 H32 120.3 . . ?
C42 C43 H32 120.3 . . ?
O1 P2 C2 110.51(15) . . ?
O1 P2 C38 110.71(17) . . ?
C2 P2 C38 107.21(14) . . ?
O1 P2 C20 115.63(14) . . ?
C2 P2 C20 105.67(14) . . ?
C38 P2 C20 106.65(17) . . ?
C8 P3 C14 104.88(14) . . ?
C8 P3 C3 103.32(13) . . ?
C14 P3 C3 100.88(13) . . ?
C8 P3 Ag1 117.56(10) . . ?
C14 P3 Ag1 106.66(10) . . ?
C3 P3 Ag1 121.26(9) . . ?
C26 P1 C32 104.53(14) . . ?
C26 P1 C25 104.19(14) . . ?
C32 P1 C25 105.71(14) . . ?
C26 P1 Ag1 120.54(11) . . ?
C32 P1 Ag1 119.09(11) . . ?
C25 P1 Ag1 100.76(9) . . ?
P1 Ag1 P3 115.66(3) . . ?
P1 Ag1 I1 115.290(19) . . ?
P3 Ag1 I1 127.23(2) . . ?

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
C7 C2 C3 C4 -0.9(5) . . . . ?
P2 C2 C3 C4 -174.1(2) . . . . ?
C7 C2 C3 P3 178.4(3) . . . . ?
P2 C2 C3 P3 5.1(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
P3 C3 C4 C5 -179.9(2) . . . . ?
C3 C4 C5 C6 1.6(5) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C5 C6 C7 C2 -0.4(6) . . . . ?
C3 C2 C7 C6 1.3(5) . . . . ?
P2 C2 C7 C6 174.8(3) . . . . ?
C13 C8 C9 C10 -1.5(6) . . . . ?
P3 C8 C9 C10 175.7(3) . . . . ?
C8 C9 C10 C11 0.3(7) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C10 C11 C12 C13 1.6(7) . . . . ?
C9 C8 C13 C12 2.7(5) . . . . ?
P3 C8 C13 C12 -174.6(3) . . . . ?
C11 C12 C13 C8 -2.8(6) . . . . ?
C19 C14 C15 C16 -2.4(5) . . . . ?
P3 C14 C15 C16 176.8(3) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C15 C14 C19 C18 2.9(6) . . . . ?
P3 C14 C19 C18 -176.3(3) . . . . ?
C17 C18 C19 C14 -1.7(6) . . . . ?
C25 C20 C21 C22 0.6(5) . . . . ?
P2 C20 C21 C22 -178.8(3) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C22 C23 C24 C25 -0.6(6) . . . . ?
C23 C24 C25 C20 0.6(5) . . . . ?
C23 C24 C25 P1 -168.7(3) . . . . ?
C21 C20 C25 C24 -0.6(4) . . . . ?
P2 C20 C25 C24 178.7(2) . . . . ?
C21 C20 C25 P1 168.7(2) . . . . ?
P2 C20 C25 P1 -12.0(4) . . . . ?
C31 C26 C27 C28 1.0(4) . . . . ?
P1 C26 C27 C28 179.6(2) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
C27 C26 C31 C30 -1.6(5) . . . . ?
P1 C26 C31 C30 179.9(3) . . . . ?
C29 C30 C31 C26 1.1(5) . . . . ?
C37 C32 C33 C34 1.4(6) . . . . ?
P1 C32 C33 C34 179.1(3) . . . . ?
C32 C33 C34 C35 -1.3(6) . . . . ?
C33 C34 C35 C36 0.9(7) . . . . ?
C34 C35 C36 C37 -0.7(7) . . . . ?
C35 C36 C37 C32 0.8(7) . . . . ?
C33 C32 C37 C36 -1.2(6) . . . . ?
P1 C32 C37 C36 -178.7(4) . . . . ?
C43 C38 C39 C40 1.8(6) . . . . ?
P2 C38 C39 C40 -177.0(3) . . . . ?
C38 C39 C40 C41 -0.4(7) . . . . ?
C39 C40 C41 C42 -1.4(7) . . . . ?
C40 C41 C42 C43 1.7(8) . . . . ?
C39 C38 C43 C42 -1.5(6) . . . . ?
P2 C38 C43 C42 177.4(4) . . . . ?
C41 C42 C43 C38 -0.3(7) . . . . ?
C7 C2 P2 O1 -114.0(3) . . . . ?
C3 C2 P2 O1 59.3(3) . . . . ?
C7 C2 P2 C38 6.7(3) . . . . ?
C3 C2 P2 C38 180.0(3) . . . . ?
C7 C2 P2 C20 120.2(3) . . . . ?
C3 C2 P2 C20 -66.5(3) . . . . ?
C39 C38 P2 O1 -165.7(3) . . . . ?
C43 C38 P2 O1 15.4(3) . . . . ?
C39 C38 P2 C2 73.7(4) . . . . ?
C43 C38 P2 C2 -105.2(3) . . . . ?
C39 C38 P2 C20 -39.2(4) . . . . ?
C43 C38 P2 C20 142.0(3) . . . . ?
C21 C20 P2 O1 -161.0(2) . . . . ?
C25 C20 P2 O1 19.7(3) . . . . ?
C21 C20 P2 C2 -38.4(3) . . . . ?
C25 C20 P2 C2 142.2(3) . . . . ?
C21 C20 P2 C38 75.5(3) . . . . ?
C25 C20 P2 C38 -103.9(3) . . . . ?
C13 C8 P3 C14 104.1(3) . . . . ?
C9 C8 P3 C14 -73.1(3) . . . . ?
C13 C8 P3 C3 -150.6(3) . . . . ?
C9 C8 P3 C3 32.2(3) . . . . ?
C13 C8 P3 Ag1 -14.1(3) . . . . ?
C9 C8 P3 Ag1 168.7(3) . . . . ?
C19 C14 P3 C8 -173.9(3) . . . . ?
C15 C14 P3 C8 6.9(3) . . . . ?
C19 C14 P3 C3 79.0(3) . . . . ?
C15 C14 P3 C3 -100.2(3) . . . . ?
C19 C14 P3 Ag1 -48.5(3) . . . . ?
C15 C14 P3 Ag1 132.3(3) . . . . ?
C4 C3 P3 C8 -79.9(3) . . . . ?
C2 C3 P3 C8 100.8(3) . . . . ?
C4 C3 P3 C14 28.4(3) . . . . ?
C2 C3 P3 C14 -150.8(3) . . . . ?
C4 C3 P3 Ag1 145.7(2) . . . . ?
C2 C3 P3 Ag1 -33.6(3) . . . . ?
C31 C26 P1 C32 -74.8(3) . . . . ?
C27 C26 P1 C32 106.7(2) . . . . ?
C31 C26 P1 C25 36.0(3) . . . . ?
C27 C26 P1 C25 -142.6(2) . . . . ?
C31 C26 P1 Ag1 147.8(2) . . . . ?
C27 C26 P1 Ag1 -30.7(3) . . . . ?
C33 C32 P1 C26 -137.3(3) . . . . ?
C37 C32 P1 C26 40.2(4) . . . . ?
C33 C32 P1 C25 113.1(3) . . . . ?
C37 C32 P1 C25 -69.4(4) . . . . ?
C33 C32 P1 Ag1 0.9(3) . . . . ?
C37 C32 P1 Ag1 178.4(3) . . . . ?
C24 C25 P1 C26 -118.0(3) . . . . ?
C20 C25 P1 C26 72.8(3) . . . . ?
C24 C25 P1 C32 -8.2(3) . . . . ?
C20 C25 P1 C32 -177.3(2) . . . . ?
C24 C25 P1 Ag1 116.4(2) . . . . ?
C20 C25 P1 Ag1 -52.7(2) . . . . ?

_refine_diff_density_max         1.341
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_15
_database_code_depnum_ccdc_archive 'CCDC 1484979'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 Ag Br P3'
_chemical_formula_sum            'C42 H33 Ag Br P3'
_chemical_formula_weight         818.36

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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5239(5)
_cell_length_b                   18.7050(7)
_cell_length_c                   13.8376(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.501(2)
_cell_angle_gamma                90
_cell_volume                     3484.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      39.78


_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.325
_exptl_crystal_size_mid          0.355
_exptl_crystal_size_max          0.847
_exptl_absorpt_coefficient_mu    1.893
_shelx_estimated_absorpt_T_min   0.451
_shelx_estimated_absorpt_T_max   0.541
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            188706
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.836
_diffrn_reflns_theta_max         44.043
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             27289
_reflns_number_gt                20739
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0307P)²+1.5782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27289
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_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
C1 C 0.41800(7) -0.07463(5) 0.13120(7) 0.01519(14) Uani 1 1 d . . . . .
C2 C 0.46541(8) -0.13938(6) 0.15593(8) 0.01836(16) Uani 1 1 d . . . . .
H2 H 0.4772 -0.1531 0.2221 0.022 Uiso 1 1 calc R U . . .
C3 C 0.49525(9) -0.18374(6) 0.08355(8) 0.02048(18) Uani 1 1 d . . . . .
H3 H 0.5278 -0.2276 0.1005 0.025 Uiso 1 1 calc R U . . .
C4 C 0.47765(9) -0.16427(6) -0.01351(8) 0.02101(18) Uani 1 1 d . . . . .
H4 H 0.4974 -0.1950 -0.0628 0.025 Uiso 1 1 calc R U . . .
C5 C 0.43107(10) -0.09974(7) -0.03831(8) 0.0239(2) Uani 1 1 d . . . . .
H5 H 0.4190 -0.0864 -0.1046 0.029 Uiso 1 1 calc R U . . .
C6 C 0.40207(9) -0.05466(6) 0.03378(8) 0.02103(18) Uani 1 1 d . . . . .
H6 H 0.3713 -0.0102 0.0167 0.025 Uiso 1 1 calc R U . . .
C7 C 0.43746(7) -0.04679(5) 0.33337(7) 0.01492(14) Uani 1 1 d . . . . .
C8 C 0.39372(9) -0.09056(6) 0.39860(8) 0.02048(18) Uani 1 1 d . . . . .
H8 H 0.3260 -0.1042 0.3861 0.025 Uiso 1 1 calc R U . . .
C9 C 0.44948(10) -0.11429(7) 0.48227(9) 0.0258(2) Uani 1 1 d . . . . .
H9 H 0.4190 -0.1428 0.5278 0.031 Uiso 1 1 calc R U . . .
C10 C 0.54879(10) -0.09672(7) 0.49956(9) 0.0252(2) Uani 1 1 d . . . . .
H10 H 0.5869 -0.1143 0.5558 0.030 Uiso 1 1 calc R U . . .
C11 C 0.59288(9) -0.05327(8) 0.43456(9) 0.0263(2) Uani 1 1 d . . . . .
H11 H 0.6613 -0.0414 0.4460 0.032 Uiso 1 1 calc R U . . .
C12 C 0.53692(8) -0.02711(7) 0.35270(8) 0.02215(19) Uani 1 1 d . . . . .
H12 H 0.5665 0.0043 0.3098 0.027 Uiso 1 1 calc R U . . .
C13 C 0.17166(7) 0.00775(5) 0.25140(7) 0.01396(13) Uani 1 1 d . . . . .
C14 C 0.07222(7) -0.01390(6) 0.24599(8) 0.01801(16) Uani 1 1 d . . . . .
H14 H 0.0232 0.0188 0.2634 0.022 Uiso 1 1 calc R U . . .
C15 C 0.04380(8) -0.08226(6) 0.21569(9) 0.02177(19) Uani 1 1 d . . . . .
H15 H -0.0241 -0.0959 0.2120 0.026 Uiso 1 1 calc R U . . .
C16 C 0.11498(9) -0.13048(6) 0.19081(9) 0.0231(2) Uani 1 1 d . . . . .
H16 H 0.0961 -0.1775 0.1707 0.028 Uiso 1 1 calc R U . . .
C17 C 0.21401(8) -0.10988(6) 0.19540(9) 0.02044(18) Uani 1 1 d . . . . .
H17 H 0.2624 -0.1432 0.1782 0.025 Uiso 1 1 calc R U . . .
C18 C 0.24398(7) -0.04096(5) 0.22481(7) 0.01473(14) Uani 1 1 d . . . . .
C19 C 0.17385(7) 0.11365(6) 0.40739(7) 0.01576(14) Uani 1 1 d . . . . .
C20 C 0.13361(9) 0.06191(6) 0.46451(8) 0.02145(18) Uani 1 1 d . . . . .
H20 H 0.1176 0.0160 0.4381 0.026 Uiso 1 1 calc R U . . .
C21 C 0.11662(10) 0.07702(8) 0.56019(9) 0.0273(2) Uani 1 1 d . . . . .
H21 H 0.0888 0.0415 0.5985 0.033 Uiso 1 1 calc R U . . .
C22 C 0.14028(11) 0.14398(9) 0.59969(9) 0.0300(3) Uani 1 1 d . . . . .
H22 H 0.1284 0.1543 0.6648 0.036 Uiso 1 1 calc R U . . .
C23 C 0.18133(11) 0.19559(8) 0.54373(9) 0.0282(2) Uani 1 1 d . . . . .
H23 H 0.1976 0.2414 0.5705 0.034 Uiso 1 1 calc R U . . .
C24 C 0.19875(10) 0.18039(6) 0.44843(8) 0.02266(19) Uani 1 1 d . . . . .
H24 H 0.2279 0.2157 0.4108 0.027 Uiso 1 1 calc R U . . .
C25 C 0.10881(7) 0.15052(5) 0.20942(7) 0.01388(13) Uani 1 1 d . . . . .
C26 C 0.01843(7) 0.16781(6) 0.24525(8) 0.01721(15) Uani 1 1 d . . . . .
H26 H 0.0075 0.1547 0.3097 0.021 Uiso 1 1 calc R U . . .
C27 C -0.05564(8) 0.20390(6) 0.18786(9) 0.01990(17) Uani 1 1 d . . . . .
H27 H -0.1161 0.2160 0.2135 0.024 Uiso 1 1 calc R U . . .
C28 C -0.04095(8) 0.22209(7) 0.09313(9) 0.02168(19) Uani 1 1 d . . . . .
H28 H -0.0919 0.2459 0.0534 0.026 Uiso 1 1 calc R U . . .
C29 C 0.04838(8) 0.20555(6) 0.05635(8) 0.01889(17) Uani 1 1 d . . . . .
H29 H 0.0579 0.2179 -0.0087 0.023 Uiso 1 1 calc R U . . .
C30 C 0.12456(7) 0.17085(5) 0.11391(7) 0.01395(13) Uani 1 1 d . . . . .
C31 C 0.27016(7) 0.23825(5) 0.00425(7) 0.01418(14) Uani 1 1 d . . . . .
C32 C 0.33337(8) 0.28567(6) 0.05827(8) 0.01816(16) Uani 1 1 d . . . . .
H32 H 0.3598 0.2731 0.1221 0.022 Uiso 1 1 calc R U . . .
C33 C 0.35787(9) 0.35105(6) 0.01929(10) 0.0246(2) Uani 1 1 d . . . . .
H33 H 0.4004 0.3832 0.0566 0.030 Uiso 1 1 calc R U . . .
C34 C 0.32006(10) 0.36930(7) -0.07446(10) 0.0261(2) Uani 1 1 d . . . . .
H34 H 0.3375 0.4137 -0.1015 0.031 Uiso 1 1 calc R U . . .
C35 C 0.25701(9) 0.32279(7) -0.12856(9) 0.0231(2) Uani 1 1 d . . . . .
H35 H 0.2308 0.3356 -0.1923 0.028 Uiso 1 1 calc R U . . .
C36 C 0.23200(8) 0.25729(6) -0.08965(8) 0.01816(16) Uani 1 1 d . . . . .
H36 H 0.1889 0.2255 -0.1270 0.022 Uiso 1 1 calc R U . . .
C37 C 0.21251(7) 0.08870(5) -0.03023(7) 0.01469(14) Uani 1 1 d . . . . .
C38 C 0.14684(8) 0.03317(6) -0.01274(8) 0.01849(16) Uani 1 1 d . . . . .
H38 H 0.1113 0.0347 0.0432 0.022 Uiso 1 1 calc R U . . .
C39 C 0.13336(9) -0.02413(6) -0.07657(9) 0.0234(2) Uani 1 1 d . . . . .
H39 H 0.0896 -0.0619 -0.0635 0.028 Uiso 1 1 calc R U . . .
C40 C 0.18391(10) -0.02623(7) -0.15966(9) 0.0260(2) Uani 1 1 d . . . . .
H40 H 0.1747 -0.0653 -0.2034 0.031 Uiso 1 1 calc R U . . .
C41 C 0.24773(9) 0.02897(7) -0.17822(8) 0.0244(2) Uani 1 1 d . . . . .
H41 H 0.2809 0.0281 -0.2357 0.029 Uiso 1 1 calc R U . . .
C42 C 0.26363(8) 0.08569(6) -0.11339(8) 0.01973(17) Uani 1 1 d . . . . .
H42 H 0.3093 0.1224 -0.1257 0.024 Uiso 1 1 calc R U . . .
P1 P 0.37437(2) -0.01396(2) 0.22087(2) 0.01320(4) Uani 1 1 d . . . . .
P2 P 0.20564(2) 0.10047(2) 0.28360(2) 0.01278(4) Uani 1 1 d . . . . .
P3 P 0.24428(2) 0.15473(2) 0.06453(2) 0.01234(4) Uani 1 1 d . . . . .
Br1 Br 0.50672(2) 0.20031(2) 0.27108(2) 0.02009(2) Uani 1 1 d . . . . .
Ag1 Ag 0.36505(2) 0.11756(2) 0.20263(2) 0.01469(2) 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
C1 C6 1.3955(14) . ?
C1 C2 1.3975(14) . ?
C1 P1 1.8209(10) . ?
C2 C3 1.3900(15) . ?
C3 C4 1.3899(16) . ?
C4 C5 1.3892(17) . ?
C5 C6 1.3912(16) . ?
C7 C8 1.3919(14) . ?
C7 C12 1.3955(15) . ?
C7 P1 1.8094(10) . ?
C8 C9 1.3924(16) . ?
C9 C10 1.3811(19) . ?
C10 C11 1.389(2) . ?
C11 C12 1.3896(17) . ?
C13 C14 1.3997(14) . ?
C13 C18 1.4111(13) . ?
C13 P2 1.8380(10) . ?
C14 C15 1.3883(16) . ?
C15 C16 1.3865(18) . ?
C16 C17 1.3893(16) . ?
C17 C18 1.4001(14) . ?
C18 P1 1.8401(10) . ?
C19 C20 1.3928(15) . ?
C19 C24 1.3991(16) . ?
C19 P2 1.8224(10) . ?
C20 C21 1.3943(16) . ?
C21 C22 1.392(2) . ?
C22 C23 1.386(2) . ?
C23 C24 1.3911(17) . ?
C25 C26 1.4003(13) . ?
C25 C30 1.4109(13) . ?
C25 P2 1.8404(10) . ?
C26 C27 1.3918(15) . ?
C27 C28 1.3869(17) . ?
C28 C29 1.3901(15) . ?
C29 C30 1.3998(14) . ?
C30 P3 1.8416(9) . ?
C31 C36 1.3975(14) . ?
C31 C32 1.3978(14) . ?
C31 P3 1.8207(10) . ?
C32 C33 1.3895(16) . ?
C33 C34 1.3906(19) . ?
C34 C35 1.3863(19) . ?
C35 C36 1.3929(15) . ?
C37 C42 1.3993(14) . ?
C37 C38 1.4027(14) . ?
C37 P3 1.8224(10) . ?
C38 C39 1.3896(16) . ?
C39 C40 1.3935(18) . ?
C40 C41 1.3855(19) . ?
C41 C42 1.3927(16) . ?
P1 Ag1 2.4750(3) . ?
P2 Ag1 2.5433(3) . ?
P3 Ag1 2.4908(3) . ?
Br1 Ag1 2.57221(14) . ?

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
C6 C1 C2 119.55(9) . . ?
C6 C1 P1 117.47(8) . . ?
C2 C1 P1 122.97(8) . . ?
C3 C2 C1 119.93(10) . . ?
C4 C3 C2 120.35(10) . . ?
C5 C4 C3 119.86(10) . . ?
C4 C5 C6 120.13(10) . . ?
C5 C6 C1 120.16(10) . . ?
C8 C7 C12 119.51(10) . . ?
C8 C7 P1 124.26(8) . . ?
C12 C7 P1 116.21(8) . . ?
C7 C8 C9 119.79(11) . . ?
C10 C9 C8 120.55(11) . . ?
C9 C10 C11 119.86(11) . . ?
C10 C11 C12 120.00(11) . . ?
C11 C12 C7 120.20(11) . . ?
C14 C13 C18 119.05(9) . . ?
C14 C13 P2 120.17(8) . . ?
C18 C13 P2 120.60(7) . . ?
C15 C14 C13 121.29(10) . . ?
C16 C15 C14 119.71(10) . . ?
C15 C16 C17 119.83(10) . . ?
C16 C17 C18 121.31(10) . . ?
C17 C18 C13 118.80(9) . . ?
C17 C18 P1 119.71(8) . . ?
C13 C18 P1 121.38(7) . . ?
C20 C19 C24 118.79(10) . . ?
C20 C19 P2 125.42(8) . . ?
C24 C19 P2 115.65(8) . . ?
C19 C20 C21 120.46(12) . . ?
C22 C21 C20 120.18(12) . . ?
C23 C22 C21 119.78(11) . . ?
C22 C23 C24 120.03(12) . . ?
C23 C24 C19 120.73(11) . . ?
C26 C25 C30 118.99(9) . . ?
C26 C25 P2 121.24(7) . . ?
C30 C25 P2 119.76(7) . . ?
C27 C26 C25 120.99(9) . . ?
C28 C27 C26 119.85(9) . . ?
C27 C28 C29 119.98(10) . . ?
C28 C29 C30 120.86(10) . . ?
C29 C30 C25 119.27(9) . . ?
C29 C30 P3 119.35(7) . . ?
C25 C30 P3 121.36(7) . . ?
C36 C31 C32 119.21(9) . . ?
C36 C31 P3 125.07(8) . . ?
C32 C31 P3 115.72(7) . . ?
C33 C32 C31 120.48(10) . . ?
C32 C33 C34 119.88(11) . . ?
C35 C34 C33 120.12(11) . . ?
C34 C35 C36 120.19(11) . . ?
C35 C36 C31 120.12(10) . . ?
C42 C37 C38 118.88(9) . . ?
C42 C37 P3 121.20(8) . . ?
C38 C37 P3 119.16(7) . . ?
C39 C38 C37 120.54(10) . . ?
C38 C39 C40 120.10(11) . . ?
C41 C40 C39 119.70(11) . . ?
C40 C41 C42 120.58(11) . . ?
C41 C42 C37 120.16(10) . . ?
C7 P1 C1 102.59(4) . . ?
C7 P1 C18 104.80(5) . . ?
C1 P1 C18 102.90(5) . . ?
C7 P1 Ag1 116.12(3) . . ?
C1 P1 Ag1 124.51(3) . . ?
C18 P1 Ag1 103.66(3) . . ?
C19 P2 C13 106.23(5) . . ?
C19 P2 C25 103.66(4) . . ?
C13 P2 C25 101.35(4) . . ?
C19 P2 Ag1 133.11(3) . . ?
C13 P2 Ag1 102.39(3) . . ?
C25 P2 Ag1 106.15(3) . . ?
C31 P3 C37 107.11(5) . . ?
C31 P3 C30 104.11(4) . . ?
C37 P3 C30 102.88(4) . . ?
C31 P3 Ag1 116.76(3) . . ?
C37 P3 Ag1 117.06(3) . . ?
C30 P3 Ag1 107.23(3) . . ?
P1 Ag1 P3 112.267(9) . . ?
P1 Ag1 P2 82.370(8) . . ?
P3 Ag1 P2 81.483(9) . . ?
P1 Ag1 Br1 122.122(7) . . ?
P3 Ag1 Br1 121.672(7) . . ?
P2 Ag1 Br1 123.115(7) . . ?

_refine_diff_density_max         1.844
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 1484980'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 Ag I P3'
_chemical_formula_sum            'C42 H33 Ag I P3'
_chemical_formula_weight         865.36


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'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.3318(11)
_cell_length_b                   15.3248(16)
_cell_length_c                   19.1076(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.457(6)
_cell_angle_gamma                90
_cell_volume                     3594.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9634
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      38.98


_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.186
_exptl_absorpt_coefficient_mu    1.583
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            116712
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.706
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8681
_reflns_number_gt                7837
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0317P)²+3.4146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8681
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0610
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.004
_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
C1 C 0.71332(13) 0.54257(11) 0.91012(8) 0.0130(3) Uani 1 1 d . . . . .
C2 C 0.64915(13) 0.52095(11) 0.96422(9) 0.0155(3) Uani 1 1 d . . . . .
H2 H 0.6104 0.4673 0.9623 0.019 Uiso 1 1 calc R U . . .
C3 C 0.64150(14) 0.57712(12) 1.02077(9) 0.0177(3) Uani 1 1 d . . . . .
H3 H 0.5967 0.5624 1.0568 0.021 Uiso 1 1 calc R U . . .
C4 C 0.69964(14) 0.65469(12) 1.02429(9) 0.0182(3) Uani 1 1 d . . . . .
H4 H 0.6946 0.6931 1.0629 0.022 Uiso 1 1 calc R U . . .
C5 C 0.76534(14) 0.67659(11) 0.97158(9) 0.0157(3) Uani 1 1 d . . . . .
H5 H 0.8063 0.7291 0.9752 0.019 Uiso 1 1 calc R U . . .
C6 C 0.77171(13) 0.62219(11) 0.91345(9) 0.0133(3) Uani 1 1 d . . . . .
C7 C 0.89962(15) 0.76146(12) 0.86003(9) 0.0184(3) Uani 1 1 d . . . . .
C8 C 0.83040(18) 0.83081(13) 0.87114(11) 0.0279(4) Uani 1 1 d . . . . .
H8 H 0.7537 0.8225 0.8649 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8726(2) 0.91194(14) 0.89124(13) 0.0394(6) Uani 1 1 d . . . . .
H9 H 0.8247 0.9580 0.9009 0.047 Uiso 1 1 calc R U . . .
C10 C 0.9838(2) 0.92620(16) 0.89730(12) 0.0406(6) Uani 1 1 d . . . . .
H10 H 1.0123 0.9819 0.9111 0.049 Uiso 1 1 calc R U . . .
C11 C 1.0532(2) 0.85913(15) 0.88326(11) 0.0338(5) Uani 1 1 d . . . . .
H11 H 1.1295 0.8692 0.8858 0.041 Uiso 1 1 calc R U . . .
C12 C 1.01193(16) 0.77663(13) 0.86534(10) 0.0234(4) Uani 1 1 d . . . . .
H12 H 1.0603 0.7305 0.8567 0.028 Uiso 1 1 calc R U . . .
C13 C 0.95910(13) 0.58321(11) 0.84077(9) 0.0150(3) Uani 1 1 d . . . . .
C14 C 1.00663(14) 0.55073(12) 0.90447(9) 0.0174(3) Uani 1 1 d . . . . .
H14 H 0.9789 0.5678 0.9471 0.021 Uiso 1 1 calc R U . . .
C15 C 1.09415(14) 0.49368(13) 0.90619(10) 0.0202(4) Uani 1 1 d . . . . .
H15 H 1.1257 0.4711 0.9498 0.024 Uiso 1 1 calc R U . . .
C16 C 1.13536(15) 0.46975(14) 0.84382(11) 0.0255(4) Uani 1 1 d . . . . .
H16 H 1.1948 0.4302 0.8447 0.031 Uiso 1 1 calc R U . . .
C17 C 1.09018(17) 0.50320(16) 0.78046(11) 0.0313(5) Uani 1 1 d . . . . .
H17 H 1.1199 0.4877 0.7381 0.038 Uiso 1 1 calc R U . . .
C18 C 1.00151(15) 0.55946(14) 0.77839(10) 0.0242(4) Uani 1 1 d . . . . .
H18 H 0.9699 0.5816 0.7347 0.029 Uiso 1 1 calc R U . . .
C19 C 0.81806(13) 0.38736(11) 0.86172(9) 0.0148(3) Uani 1 1 d . . . . .
C20 C 0.84656(15) 0.36485(12) 0.93149(10) 0.0202(4) Uani 1 1 d . . . . .
H20 H 0.8097 0.3911 0.9675 0.024 Uiso 1 1 calc R U . . .
C21 C 0.92859(16) 0.30423(13) 0.94905(11) 0.0250(4) Uani 1 1 d . . . . .
H21 H 0.9469 0.2890 0.9969 0.030 Uiso 1 1 calc R U . . .
C22 C 0.98339(16) 0.26625(14) 0.89746(13) 0.0302(4) Uani 1 1 d . . . . .
H22 H 1.0394 0.2248 0.9096 0.036 Uiso 1 1 calc R U . . .
C23 C 0.95673(19) 0.28854(16) 0.82835(13) 0.0366(5) Uani 1 1 d . . . . .
H23 H 0.9949 0.2627 0.7927 0.044 Uiso 1 1 calc R U . . .
C24 C 0.87430(18) 0.34867(15) 0.80998(11) 0.0283(4) Uani 1 1 d . . . . .
H24 H 0.8563 0.3634 0.7620 0.034 Uiso 1 1 calc R U . . .
C25 C 0.49863(13) 0.46134(11) 0.78607(8) 0.0130(3) Uani 1 1 d . . . . .
C26 C 0.39912(14) 0.41724(11) 0.77350(9) 0.0162(3) Uani 1 1 d . . . . .
H26 H 0.3399 0.4448 0.7467 0.019 Uiso 1 1 calc R U . . .
C27 C 0.38591(14) 0.33373(12) 0.79975(10) 0.0180(3) Uani 1 1 d . . . . .
H27 H 0.3180 0.3046 0.7908 0.022 Uiso 1 1 calc R U . . .
C28 C 0.47159(15) 0.29288(11) 0.83897(10) 0.0181(3) Uani 1 1 d . . . . .
H28 H 0.4619 0.2364 0.8579 0.022 Uiso 1 1 calc R U . . .
C29 C 0.57167(14) 0.33469(11) 0.85047(9) 0.0167(3) Uani 1 1 d . . . . .
H29 H 0.6306 0.3059 0.8765 0.020 Uiso 1 1 calc R U . . .
C30 C 0.58685(13) 0.41862(11) 0.82421(9) 0.0133(3) Uani 1 1 d . . . . .
C31 C 0.41808(14) 0.57920(12) 0.67821(10) 0.0181(3) Uani 1 1 d . . . . .
C32 C 0.44665(16) 0.53477(17) 0.61888(11) 0.0305(5) Uani 1 1 d . . . . .
H32 H 0.5124 0.5022 0.6214 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3796(2) 0.5378(2) 0.55604(12) 0.0436(7) Uani 1 1 d . . . . .
H33 H 0.3988 0.5064 0.5161 0.052 Uiso 1 1 calc R U . . .
C34 C 0.2857(2) 0.58636(18) 0.55201(14) 0.0455(7) Uani 1 1 d . . . . .
H34 H 0.2400 0.5887 0.5091 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2575(2) 0.63148(16) 0.60957(16) 0.0444(7) Uani 1 1 d . . . . .
H35 H 0.1928 0.6655 0.6059 0.053 Uiso 1 1 calc R U . . .
C36 C 0.32258(17) 0.62804(13) 0.67345(13) 0.0299(5) Uani 1 1 d . . . . .
H36 H 0.3018 0.6587 0.7133 0.036 Uiso 1 1 calc R U . . .
C37 C 0.45790(15) 0.63920(12) 0.82334(9) 0.0183(3) Uani 1 1 d . . . . .
C38 C 0.36125(19) 0.61728(14) 0.85203(13) 0.0312(5) Uani 1 1 d . . . . .
H38 H 0.3222 0.5665 0.8362 0.037 Uiso 1 1 calc R U . . .
C39 C 0.3222(2) 0.66924(17) 0.90341(14) 0.0426(6) Uani 1 1 d . . . . .
H39 H 0.2552 0.6551 0.9214 0.051 Uiso 1 1 calc R U . . .
C40 C 0.3801(3) 0.74124(18) 0.92847(15) 0.0478(7) Uani 1 1 d . . . . .
H40 H 0.3541 0.7756 0.9648 0.057 Uiso 1 1 calc R U . . .
C41 C 0.4768(2) 0.76402(16) 0.90070(14) 0.0429(6) Uani 1 1 d . . . . .
H41 H 0.5165 0.8141 0.9176 0.052 Uiso 1 1 calc R U . . .
C42 C 0.51479(17) 0.71283(13) 0.84797(11) 0.0269(4) Uani 1 1 d . . . . .
H42 H 0.5803 0.7285 0.8287 0.032 Uiso 1 1 calc R U . . .
P2 P 0.72017(3) 0.47215(3) 0.83292(2) 0.01235(8) Uani 1 1 d . . . . .
P1 P 0.84091(3) 0.65489(3) 0.83634(2) 0.01360(8) Uani 1 1 d . . . . .
P3 P 0.51476(3) 0.57384(3) 0.75584(2) 0.01299(8) Uani 1 1 d . . . . .
Ag1 Ag 0.71131(2) 0.59440(2) 0.73636(2) 0.01783(4) Uani 1 1 d . . . . .
I1 I 0.76120(2) 0.59992(2) 0.60160(2) 0.02316(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.400(2) . ?
C1 C6 1.415(2) . ?
C1 P2 1.8361(17) . ?
C2 C3 1.392(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(2) . ?
C5 H5 0.9500 . ?
C6 P1 1.8411(17) . ?
C7 C8 1.392(3) . ?
C7 C12 1.399(3) . ?
C7 P1 1.8260(19) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.392(2) . ?
C13 C18 1.395(2) . ?
C13 P1 1.8206(18) . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.389(2) . ?
C19 C24 1.393(3) . ?
C19 P2 1.8227(17) . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.401(2) . ?
C25 C30 1.412(2) . ?
C25 P3 1.8350(17) . ?
C26 C27 1.390(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(2) . ?
C29 H29 0.9500 . ?
C30 P2 1.8308(17) . ?
C31 C36 1.391(3) . ?
C31 C32 1.396(3) . ?
C31 P3 1.8143(18) . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.387(3) . ?
C37 C38 1.399(3) . ?
C37 P3 1.8250(18) . ?
C38 C39 1.385(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
P2 Ag1 2.6244(5) . ?
P1 Ag1 2.5460(5) . ?
P3 Ag1 2.5069(5) . ?
Ag1 I1 2.7050(2) . ?

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
C2 C1 C6 119.46(15) . . ?
C2 C1 P2 121.77(13) . . ?
C6 C1 P2 118.73(12) . . ?
C3 C2 C1 120.78(16) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 119.66(16) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.35(16) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.79(16) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.91(15) . . ?
C5 C6 P1 122.64(13) . . ?
C1 C6 P1 118.12(12) . . ?
C8 C7 C12 118.65(18) . . ?
C8 C7 P1 119.10(15) . . ?
C12 C7 P1 122.22(15) . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.3(2) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 C18 119.55(16) . . ?
C14 C13 P1 121.68(13) . . ?
C18 C13 P1 118.77(14) . . ?
C15 C14 C13 120.54(16) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.58(17) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.26(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.36(18) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.69(18) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C20 C19 C24 118.54(17) . . ?
C20 C19 P2 124.51(13) . . ?
C24 C19 P2 116.70(14) . . ?
C19 C20 C21 120.60(18) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.35(19) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.63(19) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.24(19) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C26 C25 C30 118.95(15) . . ?
C26 C25 P3 121.23(13) . . ?
C30 C25 P3 119.80(12) . . ?
C27 C26 C25 120.87(16) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.11(16) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.83(17) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 120.95(16) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 119.24(15) . . ?
C29 C30 P2 121.93(13) . . ?
C25 C30 P2 118.71(12) . . ?
C36 C31 C32 119.13(18) . . ?
C36 C31 P3 124.35(16) . . ?
C32 C31 P3 116.41(14) . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.9(2) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 119.4(2) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C42 C37 C38 118.98(18) . . ?
C42 C37 P3 118.06(14) . . ?
C38 C37 P3 122.95(15) . . ?
C39 C38 C37 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.1(2) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 119.5(2) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C37 C42 C41 120.6(2) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C19 P2 C30 105.73(8) . . ?
C19 P2 C1 104.85(8) . . ?
C30 P2 C1 103.11(7) . . ?
C19 P2 Ag1 134.69(6) . . ?
C30 P2 Ag1 106.20(6) . . ?
C1 P2 Ag1 98.24(6) . . ?
C13 P1 C7 103.37(8) . . ?
C13 P1 C6 103.21(8) . . ?
C7 P1 C6 104.36(8) . . ?
C13 P1 Ag1 104.94(6) . . ?
C7 P1 Ag1 135.85(6) . . ?
C6 P1 Ag1 101.29(5) . . ?
C31 P3 C37 106.63(9) . . ?
C31 P3 C25 102.56(8) . . ?
C37 P3 C25 103.46(8) . . ?
C31 P3 Ag1 116.25(6) . . ?
C37 P3 Ag1 118.54(6) . . ?
C25 P3 Ag1 107.46(5) . . ?
P3 Ag1 P1 118.760(16) . . ?
P3 Ag1 P2 77.413(14) . . ?
P1 Ag1 P2 75.592(15) . . ?
P3 Ag1 I1 117.125(13) . . ?
P1 Ag1 I1 121.297(12) . . ?
P2 Ag1 I1 133.911(11) . . ?

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 C2 C3 0.5(2) . . . . ?
P2 C1 C2 C3 -177.21(13) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C4 C5 C6 C1 -2.3(2) . . . . ?
C4 C5 C6 P1 170.92(13) . . . . ?
C2 C1 C6 C5 1.2(2) . . . . ?
P2 C1 C6 C5 179.02(12) . . . . ?
C2 C1 C6 P1 -172.34(12) . . . . ?
P2 C1 C6 P1 5.47(18) . . . . ?
C12 C7 C8 C9 -3.8(3) . . . . ?
P1 C7 C8 C9 178.08(17) . . . . ?
C7 C8 C9 C10 3.1(3) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C12 -2.1(3) . . . . ?
C10 C11 C12 C7 1.3(3) . . . . ?
C8 C7 C12 C11 1.7(3) . . . . ?
P1 C7 C12 C11 179.70(15) . . . . ?
C18 C13 C14 C15 -1.3(3) . . . . ?
P1 C13 C14 C15 177.62(14) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C18 -1.5(3) . . . . ?
C16 C17 C18 C13 1.0(3) . . . . ?
C14 C13 C18 C17 0.4(3) . . . . ?
P1 C13 C18 C17 -178.54(17) . . . . ?
C24 C19 C20 C21 -0.8(3) . . . . ?
P2 C19 C20 C21 -174.71(15) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 C19 0.3(4) . . . . ?
C20 C19 C24 C23 0.3(3) . . . . ?
P2 C19 C24 C23 174.73(19) . . . . ?
C30 C25 C26 C27 1.9(2) . . . . ?
P3 C25 C26 C27 -176.60(13) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C29 -1.7(3) . . . . ?
C27 C28 C29 C30 1.4(3) . . . . ?
C28 C29 C30 C25 0.6(3) . . . . ?
C28 C29 C30 P2 -175.44(13) . . . . ?
C26 C25 C30 C29 -2.1(2) . . . . ?
P3 C25 C30 C29 176.34(13) . . . . ?
C26 C25 C30 P2 173.98(13) . . . . ?
P3 C25 C30 P2 -7.53(19) . . . . ?
C36 C31 C32 C33 -1.2(3) . . . . ?
P3 C31 C32 C33 -177.58(18) . . . . ?
C31 C32 C33 C34 1.3(4) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C33 C34 C35 C36 -0.9(4) . . . . ?
C32 C31 C36 C35 0.1(3) . . . . ?
P3 C31 C36 C35 176.13(17) . . . . ?
C34 C35 C36 C31 1.0(3) . . . . ?
C42 C37 C38 C39 1.1(3) . . . . ?
P3 C37 C38 C39 179.73(19) . . . . ?
C37 C38 C39 C40 -2.3(4) . . . . ?
C38 C39 C40 C41 2.0(4) . . . . ?
C39 C40 C41 C42 -0.6(4) . . . . ?
C38 C37 C42 C41 0.3(3) . . . . ?
P3 C37 C42 C41 -178.39(19) . . . . ?
C40 C41 C42 C37 -0.6(4) . . . . ?
C20 C19 P2 C30 -87.51(17) . . . . ?
C24 C19 P2 C30 98.45(16) . . . . ?
C20 C19 P2 C1 21.07(18) . . . . ?
C24 C19 P2 C1 -152.98(15) . . . . ?
C20 C19 P2 Ag1 139.15(13) . . . . ?
C24 C19 P2 Ag1 -34.89(19) . . . . ?
C29 C30 P2 C19 11.87(16) . . . . ?
C25 C30 P2 C19 -164.14(13) . . . . ?
C29 C30 P2 C1 -97.94(15) . . . . ?
C25 C30 P2 C1 86.04(14) . . . . ?
C29 C30 P2 Ag1 159.30(13) . . . . ?
C25 C30 P2 Ag1 -16.72(14) . . . . ?
C2 C1 P2 C19 -81.46(15) . . . . ?
C6 C1 P2 C19 100.77(14) . . . . ?
C2 C1 P2 C30 29.01(15) . . . . ?
C6 C1 P2 C30 -148.75(13) . . . . ?
C2 C1 P2 Ag1 137.86(13) . . . . ?
C6 C1 P2 Ag1 -39.90(13) . . . . ?
C14 C13 P1 C7 80.09(16) . . . . ?
C18 C13 P1 C7 -100.95(16) . . . . ?
C14 C13 P1 C6 -28.43(16) . . . . ?
C18 C13 P1 C6 150.53(15) . . . . ?
C14 C13 P1 Ag1 -134.14(14) . . . . ?
C18 C13 P1 Ag1 44.82(16) . . . . ?
C8 C7 P1 C13 -171.55(15) . . . . ?
C12 C7 P1 C13 10.45(17) . . . . ?
C8 C7 P1 C6 -63.89(16) . . . . ?
C12 C7 P1 C6 118.11(15) . . . . ?
C8 C7 P1 Ag1 59.74(18) . . . . ?
C12 C7 P1 Ag1 -118.26(14) . . . . ?
C5 C6 P1 C13 111.84(15) . . . . ?
C1 C6 P1 C13 -74.87(14) . . . . ?
C5 C6 P1 C7 4.06(16) . . . . ?
C1 C6 P1 C7 177.35(13) . . . . ?
C5 C6 P1 Ag1 -139.68(13) . . . . ?
C1 C6 P1 Ag1 33.61(13) . . . . ?
C36 C31 P3 C37 2.47(19) . . . . ?
C32 C31 P3 C37 178.65(15) . . . . ?
C36 C31 P3 C25 110.86(17) . . . . ?
C32 C31 P3 C25 -72.97(16) . . . . ?
C36 C31 P3 Ag1 -132.23(15) . . . . ?
C32 C31 P3 Ag1 43.95(17) . . . . ?
C42 C37 P3 C31 -116.53(16) . . . . ?
C38 C37 P3 C31 64.79(19) . . . . ?
C42 C37 P3 C25 135.72(15) . . . . ?
C38 C37 P3 C25 -42.96(19) . . . . ?
C42 C37 P3 Ag1 16.95(18) . . . . ?
C38 C37 P3 Ag1 -161.74(15) . . . . ?
C26 C25 P3 C31 -29.35(16) . . . . ?
C30 C25 P3 C31 152.20(14) . . . . ?
C26 C25 P3 C37 81.44(15) . . . . ?
C30 C25 P3 C37 -97.01(14) . . . . ?
C26 C25 P3 Ag1 -152.38(13) . . . . ?
C30 C25 P3 Ag1 29.17(14) . . . . ?

_refine_diff_density_max         0.974
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.075


_exptl_crystal_preparation       ', Luminescent'
