# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_wyx009
_database_code_depnum_ccdc_archive 'CCDC 1847908'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H25 N O2 P2'
_chemical_formula_sum            'C34 H25 N O2 P2'
_chemical_formula_weight         541.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.1405(5)
_cell_length_b                   14.1299(8)
_cell_length_c                   17.4630(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.071(3)
_cell_angle_gamma                90
_cell_volume                     2748.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15898
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      30.34
_cell_measurement_theta_min      1.83
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9503
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.1190
0 1 1 0.0890
1 0 0 0.0480
-1 0 0 0.0690
0 1 -1 0.1750
0 -1 1 0.1650

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12386
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.828
_diffrn_ambient_temperature      180.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Mo
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4030
_reflns_number_total             5310
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+0.3443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
P1 P 0.59862(4) 0.75932(3) 0.03264(2) 0.02662(13) Uani 1 1 d . . . . .
P2 P 0.30956(4) 0.67367(4) 0.01071(3) 0.02954(13) Uani 1 1 d . . . . .
O1 O 0.55364(11) 0.92935(10) 0.16139(7) 0.0370(3) Uani 1 1 d . . . . .
O2 O 0.17411(10) 0.81078(10) 0.14431(7) 0.0359(3) Uani 1 1 d . . . . .
N1 N 0.35244(12) 0.89031(11) 0.16659(8) 0.0292(3) Uani 1 1 d . . . . .
C1 C 0.71372(14) 0.84957(14) 0.05063(9) 0.0278(4) Uani 1 1 d . . . . .
C2 C 0.71948(17) 0.93625(15) 0.01231(11) 0.0382(5) Uani 1 1 d . . . . .
H2 H 0.6598 0.9520 -0.0251 0.046 Uiso 1 1 calc R . . . .
C3 C 0.81117(19) 0.99892(16) 0.02848(12) 0.0469(5) Uani 1 1 d . . . . .
H3 H 0.8135 1.0582 0.0029 0.056 Uiso 1 1 calc R . . . .
C4 C 0.89972(18) 0.97615(17) 0.08173(12) 0.0462(6) Uani 1 1 d . . . . .
H4 H 0.9631 1.0195 0.0923 0.055 Uiso 1 1 calc R . . . .
C5 C 0.89614(16) 0.89075(17) 0.11951(11) 0.0408(5) Uani 1 1 d . . . . .
H5 H 0.9572 0.8750 0.1560 0.049 Uiso 1 1 calc R . . . .
C6 C 0.80313(15) 0.82757(15) 0.10423(10) 0.0321(4) Uani 1 1 d . . . . .
H6 H 0.8007 0.7689 0.1307 0.039 Uiso 1 1 calc R . . . .
C7 C 0.57204(15) 0.77347(13) -0.07017(9) 0.0268(4) Uani 1 1 d . . . . .
C8 C 0.49434(17) 0.83793(15) -0.10439(10) 0.0351(4) Uani 1 1 d . . . . .
H8 H 0.4436 0.8756 -0.0736 0.042 Uiso 1 1 calc R . . . .
C9 C 0.49020(19) 0.84780(15) -0.18345(11) 0.0405(5) Uani 1 1 d . . . . .
H9 H 0.4367 0.8922 -0.2065 0.049 Uiso 1 1 calc R . . . .
C10 C 0.56303(18) 0.79375(15) -0.22856(10) 0.0386(5) Uani 1 1 d . . . . .
H10 H 0.5606 0.8015 -0.2826 0.046 Uiso 1 1 calc R . . . .
C11 C 0.63959(18) 0.72834(16) -0.19556(11) 0.0397(5) Uani 1 1 d . . . . .
H11 H 0.6892 0.6904 -0.2268 0.048 Uiso 1 1 calc R . . . .
C12 C 0.64410(16) 0.71792(15) -0.11660(10) 0.0337(4) Uani 1 1 d . . . . .
H12 H 0.6967 0.6725 -0.0940 0.040 Uiso 1 1 calc R . . . .
C13 C 0.23632(15) 0.59682(14) 0.08003(10) 0.0301(4) Uani 1 1 d . . . . .
C14 C 0.27876(19) 0.58832(16) 0.15527(11) 0.0460(5) Uani 1 1 d . . . . .
H14 H 0.3428 0.6276 0.1727 0.055 Uiso 1 1 calc R . . . .
C15 C 0.2294(2) 0.52379(17) 0.20502(12) 0.0514(6) Uani 1 1 d . . . . .
H15 H 0.2587 0.5199 0.2564 0.062 Uiso 1 1 calc R . . . .
C16 C 0.13837(18) 0.46546(16) 0.18073(11) 0.0423(5) Uani 1 1 d . . . . .
H16 H 0.1041 0.4215 0.2152 0.051 Uiso 1 1 calc R . . . .
C17 C 0.09683(19) 0.47078(16) 0.10631(12) 0.0457(5) Uani 1 1 d . . . . .
H17 H 0.0344 0.4298 0.0891 0.055 Uiso 1 1 calc R . . . .
C18 C 0.14570(17) 0.53580(15) 0.05623(11) 0.0397(5) Uani 1 1 d . . . . .
H18 H 0.1166 0.5386 0.0048 0.048 Uiso 1 1 calc R . . . .
C19 C 0.18248(15) 0.72019(13) -0.04634(9) 0.0286(4) Uani 1 1 d . . . . .
C20 C 0.07198(16) 0.74650(14) -0.01676(10) 0.0321(4) Uani 1 1 d . . . . .
H20 H 0.0599 0.7436 0.0369 0.039 Uiso 1 1 calc R . . . .
C21 C -0.02005(17) 0.77679(15) -0.06489(10) 0.0362(5) Uani 1 1 d . . . . .
H21 H -0.0948 0.7949 -0.0441 0.043 Uiso 1 1 calc R . . . .
C22 C -0.00417(18) 0.78091(16) -0.14307(11) 0.0401(5) Uani 1 1 d . . . . .
H22 H -0.0682 0.8008 -0.1760 0.048 Uiso 1 1 calc R . . . .
C23 C 0.10460(19) 0.75609(16) -0.17317(11) 0.0440(5) Uani 1 1 d . . . . .
H23 H 0.1161 0.7597 -0.2269 0.053 Uiso 1 1 calc R . . . .
C24 C 0.19772(18) 0.72579(15) -0.12510(10) 0.0383(5) Uani 1 1 d . . . . .
H24 H 0.2726 0.7087 -0.1463 0.046 Uiso 1 1 calc R . . . .
C25 C 0.46909(15) 0.88380(13) 0.13856(9) 0.0278(4) Uani 1 1 d . . . . .
C26 C 0.46587(15) 0.80861(13) 0.07684(9) 0.0255(4) Uani 1 1 d . . . . .
C27 C 0.35342(15) 0.77359(13) 0.07206(9) 0.0270(4) Uani 1 1 d . . . . .
C28 C 0.27779(15) 0.82404(14) 0.12977(9) 0.0285(4) Uani 1 1 d . . . . .
C29 C 0.31748(15) 0.94838(14) 0.22999(9) 0.0297(4) Uani 1 1 d . . . . .
C30 C 0.39100(17) 0.95384(14) 0.29504(10) 0.0347(4) Uani 1 1 d . . . . .
H30 H 0.4656 0.9213 0.2972 0.042 Uiso 1 1 calc R . . . .
C31 C 0.3539(2) 1.00746(15) 0.35660(10) 0.0413(5) Uani 1 1 d . . . . .
H31 H 0.4042 1.0129 0.4009 0.050 Uiso 1 1 calc R . . . .
C32 C 0.2447(2) 1.05294(15) 0.35417(11) 0.0434(5) Uani 1 1 d . . . . .
H32 H 0.2190 1.0880 0.3973 0.052 Uiso 1 1 calc R . . . .
C33 C 0.17227(18) 1.04760(16) 0.28886(11) 0.0427(5) Uani 1 1 d . . . . .
H33 H 0.0971 1.0794 0.2871 0.051 Uiso 1 1 calc R . . . .
C34 C 0.20933(17) 0.99601(15) 0.22616(11) 0.0367(5) Uani 1 1 d . . . . .
H34 H 0.1608 0.9934 0.1809 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.8314(18) . ?
P1 C7 1.8253(17) . ?
P1 C26 1.8195(17) . ?
P2 C13 1.8295(19) . ?
P2 C19 1.8375(18) . ?
P2 C27 1.8331(18) . ?
O1 C25 1.203(2) . ?
O2 C28 1.202(2) . ?
N1 C25 1.400(2) . ?
N1 C28 1.401(2) . ?
N1 C29 1.438(2) . ?
C1 C2 1.398(3) . ?
C1 C6 1.389(2) . ?
C2 C3 1.377(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.376(3) . ?
C5 C6 1.390(3) . ?
C7 C8 1.384(3) . ?
C7 C12 1.394(2) . ?
C8 C9 1.388(3) . ?
C9 C10 1.373(3) . ?
C10 C11 1.377(3) . ?
C11 C12 1.387(3) . ?
C13 C14 1.393(2) . ?
C13 C18 1.385(3) . ?
C14 C15 1.381(3) . ?
C15 C16 1.368(3) . ?
C16 C17 1.373(3) . ?
C17 C18 1.387(3) . ?
C19 C20 1.394(2) . ?
C19 C24 1.391(2) . ?
C20 C21 1.382(3) . ?
C21 C22 1.381(2) . ?
C22 C23 1.375(3) . ?
C23 C24 1.390(3) . ?
C25 C26 1.513(2) . ?
C26 C27 1.348(2) . ?
C27 C28 1.505(2) . ?
C29 C30 1.390(2) . ?
C29 C34 1.381(3) . ?
C30 C31 1.385(3) . ?
C31 C32 1.375(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.385(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 P1 C1 101.11(8) . . ?
C26 P1 C1 103.46(8) . . ?
C26 P1 C7 104.90(8) . . ?
C13 P2 C19 102.85(8) . . ?
C13 P2 C27 100.82(8) . . ?
C27 P2 C19 103.62(8) . . ?
C25 N1 C28 110.04(14) . . ?
C25 N1 C29 124.98(14) . . ?
C28 N1 C29 124.61(14) . . ?
C2 C1 P1 124.49(13) . . ?
C6 C1 P1 116.79(14) . . ?
C6 C1 C2 118.68(17) . . ?
C3 C2 C1 120.38(19) . . ?
C2 C3 C4 120.4(2) . . ?
C5 C4 C3 120.02(19) . . ?
C4 C5 C6 119.96(18) . . ?
C1 C6 C5 120.54(19) . . ?
C8 C7 P1 125.83(14) . . ?
C8 C7 C12 118.80(16) . . ?
C12 C7 P1 115.21(14) . . ?
C7 C8 C9 120.30(18) . . ?
C10 C9 C8 120.38(19) . . ?
C9 C10 C11 120.09(17) . . ?
C10 C11 C12 119.87(18) . . ?
C11 C12 C7 120.54(18) . . ?
C14 C13 P2 121.83(14) . . ?
C18 C13 P2 120.16(14) . . ?
C18 C13 C14 117.50(18) . . ?
C15 C14 C13 121.20(19) . . ?
C16 C15 C14 120.30(19) . . ?
C15 C16 C17 119.68(19) . . ?
C16 C17 C18 120.24(19) . . ?
C13 C18 C17 121.04(17) . . ?
C20 C19 P2 124.83(13) . . ?
C24 C19 P2 116.70(13) . . ?
C24 C19 C20 118.42(17) . . ?
C21 C20 C19 120.50(16) . . ?
C22 C21 C20 120.48(17) . . ?
C23 C22 C21 119.81(18) . . ?
C22 C23 C24 120.05(18) . . ?
C23 C24 C19 120.73(18) . . ?
O1 C25 N1 125.12(16) . . ?
O1 C25 C26 128.29(16) . . ?
N1 C25 C26 106.58(14) . . ?
C25 C26 P1 124.21(12) . . ?
C27 C26 P1 126.51(14) . . ?
C27 C26 C25 108.14(15) . . ?
C26 C27 P2 123.79(13) . . ?
C26 C27 C28 108.41(15) . . ?
C28 C27 P2 127.57(13) . . ?
O2 C28 N1 124.89(16) . . ?
O2 C28 C27 128.30(17) . . ?
N1 C28 C27 106.80(14) . . ?
C30 C29 N1 119.80(16) . . ?
C34 C29 N1 119.31(15) . . ?
C34 C29 C30 120.87(17) . . ?
C31 C30 C29 119.01(19) . . ?
C32 C31 C30 120.55(18) . . ?
C31 C32 C33 120.05(18) . . ?
C34 C33 C32 120.08(19) . . ?
C29 C34 C33 119.41(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wxyo12-2a
_database_code_depnum_ccdc_archive 'CCDC 1847916'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie
Germany
;
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2019-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H62 Cu4 N2 O12 P4, 2(C H2 Cl2)'
_chemical_formula_sum            'C78 H66 Cl4 Cu4 N2 O12 P4'
_chemical_formula_weight         1743.16
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.6227(3)
_cell_length_b                   12.3603(3)
_cell_length_c                   27.4728(7)
_cell_angle_alpha                97.427(2)
_cell_angle_beta                 91.569(2)
_cell_angle_gamma                103.892(2)
_cell_volume                     3792.16(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    163915
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      1.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.8513
_exptl_absorpt_correction_T_min  0.7269
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Stoe Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish violet'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -4 1 0.0723
2 -2 -4 0.0947
1 2 -4 0.0965
0 2 4 0.1054
0 0 1 0.1342
-4 4 -1 0.0642
-2 0 4 0.0941
1 -4 1 0.0582
0 0 -1 0.1146

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            67389
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.772
_diffrn_ambient_temperature      193.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Mo
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                28263
_reflns_number_total             31716
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.130(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1882
_refine_ls_number_reflns         31716
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1317P)²+0.2068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1759
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.870(11)
 0.130(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C155(H15A,H15B), C154(H15C,H15D), C153(H15E,H15F), C156(H15G,H15H)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C60(H60), C61(H61),
 C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70),
  C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C86(H86), C87(H87),
 C88(H88), C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96),
  C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C114(H114), C115(H115),
 C116(H116), C117(H117), C118(H118), C120(H120), C121(H121), C122(H122),
 C123(H123), C124(H124), C126(H126), C127(H127), C128(H128), C129(H129),
 C130(H130), C136(H136), C137(H137), C138(H138), C139(H139), C140(H140),
 C142(H142), C143(H143), C144(H144), C145(H145), C146(H146), C148(H148),
 C149(H149), C150(H150), C151(H151), C152(H152)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C78(H78A,
 H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.40470(8) -0.20582(7) -0.65996(4) 0.0344(2) Uani 1 1 d . . . . .
Cu2 Cu -0.26608(7) 0.00036(7) -0.63641(3) 0.02896(19) Uani 1 1 d . . . . .
Cu3 Cu -0.23444(7) 0.13452(7) -0.52770(3) 0.02827(18) Uani 1 1 d . . . . .
Cu4 Cu -0.09660(8) 0.33976(7) -0.50244(4) 0.0337(2) Uani 1 1 d . . . . .
P1 P -0.33201(15) -0.33315(15) -0.70074(7) 0.0266(3) Uani 1 1 d . . . . .
P2 P -0.14245(16) -0.05756(15) -0.68446(7) 0.0282(4) Uani 1 1 d . . . . .
P3 P -0.35870(16) 0.18959(15) -0.47960(7) 0.0278(4) Uani 1 1 d . . . . .
P4 P -0.16659(16) 0.46356(15) -0.45750(7) 0.0284(4) Uani 1 1 d . . . . .
O1 O -0.5254(5) -0.1320(5) -0.6828(3) 0.0451(14) Uani 1 1 d . . . . .
O2 O -0.4171(5) 0.0427(5) -0.6577(2) 0.0380(12) Uani 1 1 d . . . . .
O3 O -0.4030(6) -0.2093(5) -0.5867(2) 0.0443(14) Uani 1 1 d . . . . .
O4 O -0.3045(4) -0.0320(4) -0.56704(19) 0.0307(11) Uani 1 1 d . . . . .
O5 O -0.1982(5) 0.1657(4) -0.59725(19) 0.0327(11) Uani 1 1 d . . . . .
O6 O -0.1029(6) 0.3446(5) -0.5761(2) 0.0421(13) Uani 1 1 d . . . . .
O7 O -0.0861(5) 0.0886(5) -0.5078(2) 0.0390(12) Uani 1 1 d . . . . .
O8 O 0.0265(6) 0.2628(5) -0.4858(3) 0.0545(18) Uani 1 1 d . . . . .
O17 O -0.1244(5) -0.4783(4) -0.7021(2) 0.0344(11) Uani 1 1 d . . . . .
O18 O 0.1106(5) -0.1275(5) -0.6506(3) 0.0495(16) Uani 1 1 d . . . . .
O19 O -0.6114(6) 0.2682(5) -0.5059(4) 0.062(2) Uani 1 1 d . . . . .
O20 O -0.3722(5) 0.6125(5) -0.4508(2) 0.0406(13) Uani 1 1 d . . . . .
N1 N 0.0178(5) -0.3169(5) -0.6702(2) 0.0298(12) Uani 1 1 d . . . . .
N2 N -0.5162(6) 0.4541(5) -0.4833(3) 0.0368(14) Uani 1 1 d . . . . .
C1 C -0.5106(7) -0.0269(7) -0.6750(3) 0.0357(16) Uani 1 1 d . . . . .
C2 C -0.6129(8) 0.0191(7) -0.6889(4) 0.046(2) Uani 1 1 d . . . . .
H2A H -0.601103 0.045662 -0.720919 0.068 Uiso 1 1 calc GR . . . .
H2B H -0.617970 0.081872 -0.664011 0.068 Uiso 1 1 calc GR . . . .
H2C H -0.686687 -0.040211 -0.690889 0.068 Uiso 1 1 calc GR . . . .
C3 C -0.3563(7) -0.1263(7) -0.5556(3) 0.0341(15) Uani 1 1 d . . . . .
C4 C -0.3639(8) -0.1385(7) -0.5020(3) 0.0410(18) Uani 1 1 d . . . . .
H4A H -0.359102 -0.214490 -0.497207 0.061 Uiso 1 1 calc GR . . . .
H4B H -0.439519 -0.125688 -0.490793 0.061 Uiso 1 1 calc GR . . . .
H4C H -0.298091 -0.083087 -0.482998 0.061 Uiso 1 1 calc GR . . . .
C5 C -0.1464(6) 0.2602(6) -0.6078(3) 0.0307(14) Uani 1 1 d . . . . .
C6 C -0.1380(9) 0.2763(7) -0.6609(3) 0.0413(18) Uani 1 1 d . . . . .
H6A H -0.169181 0.340893 -0.666618 0.062 Uiso 1 1 calc GR . . . .
H6B H -0.184650 0.208470 -0.681580 0.062 Uiso 1 1 calc GR . . . .
H6C H -0.054828 0.290061 -0.669300 0.062 Uiso 1 1 calc GR . . . .
C7 C 0.0114(8) 0.1574(7) -0.4942(3) 0.0390(18) Uani 1 1 d . . . . .
C8 C 0.1179(9) 0.1102(9) -0.4877(5) 0.056(3) Uani 1 1 d . . . . .
H8A H 0.116997 0.050131 -0.514823 0.083 Uiso 1 1 calc GR . . . .
H8B H 0.115329 0.079633 -0.456426 0.083 Uiso 1 1 calc GR . . . .
H8C H 0.190552 0.170081 -0.487496 0.083 Uiso 1 1 calc GR . . . .
C9 C -0.3749(6) -0.4679(6) -0.6773(3) 0.0313(15) Uani 1 1 d . . . . .
C10 C -0.3633(9) -0.4662(7) -0.6269(3) 0.0433(19) Uani 1 1 d . . . . .
H10 H -0.336860 -0.396661 -0.605878 0.052 Uiso 1 1 calc R . . . .
C11 C -0.3906(10) -0.5666(9) -0.6072(4) 0.054(2) Uani 1 1 d . . . . .
H11 H -0.381713 -0.564946 -0.572590 0.065 Uiso 1 1 calc R . . . .
C12 C -0.4300(9) -0.6679(8) -0.6366(4) 0.052(2) Uani 1 1 d . . . . .
H12 H -0.447780 -0.735919 -0.622567 0.063 Uiso 1 1 calc R . . . .
C13 C -0.4435(11) -0.6705(9) -0.6860(4) 0.059(3) Uani 1 1 d . . . . .
H13 H -0.469851 -0.740631 -0.706596 0.071 Uiso 1 1 calc R . . . .
C14 C -0.4188(9) -0.5698(7) -0.7067(4) 0.048(2) Uani 1 1 d . . . . .
H14 H -0.432282 -0.571944 -0.741126 0.058 Uiso 1 1 calc R . . . .
C15 C -0.3610(7) -0.3673(7) -0.7664(3) 0.0339(15) Uani 1 1 d . . . . .
C16 C -0.4563(8) -0.3354(8) -0.7874(3) 0.0406(18) Uani 1 1 d . . . . .
H16 H -0.498305 -0.290157 -0.768062 0.049 Uiso 1 1 calc R . . . .
C17 C -0.4888(10) -0.3706(10) -0.8369(4) 0.060(3) Uani 1 1 d . . . . .
H17 H -0.555672 -0.352006 -0.851107 0.072 Uiso 1 1 calc R . . . .
C18 C -0.4244(10) -0.4332(12) -0.8661(4) 0.068(3) Uani 1 1 d . . . . .
H18 H -0.446206 -0.455334 -0.900185 0.082 Uiso 1 1 calc R . . . .
C19 C -0.3291(10) -0.4627(11) -0.8454(3) 0.057(3) Uani 1 1 d . . . . .
H19 H -0.284565 -0.504340 -0.865273 0.068 Uiso 1 1 calc R . . . .
C20 C -0.2985(9) -0.4326(9) -0.7964(3) 0.046(2) Uani 1 1 d . . . . .
H20 H -0.234387 -0.455663 -0.782227 0.055 Uiso 1 1 calc R . . . .
C21 C -0.0959(6) -0.3784(6) -0.6884(3) 0.0281(13) Uani 1 1 d . . . . .
C22 C -0.1707(6) -0.2950(6) -0.6909(2) 0.0265(13) Uani 1 1 d . . . . .
C23 C -0.0991(6) -0.1908(6) -0.6810(3) 0.0294(14) Uani 1 1 d . . . . .
C24 C 0.0234(6) -0.2011(7) -0.6659(3) 0.0329(15) Uani 1 1 d . . . . .
C25 C 0.1134(7) -0.3671(6) -0.6595(3) 0.0330(15) Uani 1 1 d . . . . .
C26 C 0.0895(7) -0.4585(7) -0.6334(3) 0.0384(17) Uani 1 1 d . . . . .
H26 H 0.013034 -0.483790 -0.621571 0.046 Uiso 1 1 calc R . . . .
C27 C 0.1774(9) -0.5115(8) -0.6250(4) 0.050(2) Uani 1 1 d . . . . .
H27 H 0.161482 -0.573633 -0.607078 0.061 Uiso 1 1 calc R . . . .
C28 C 0.2891(8) -0.4760(8) -0.6423(5) 0.057(3) Uani 1 1 d . . . . .
H28 H 0.348622 -0.514944 -0.637172 0.069 Uiso 1 1 calc R . . . .
C29 C 0.3134(8) -0.3829(8) -0.6674(5) 0.054(3) Uani 1 1 d . . . . .
H29 H 0.390699 -0.356361 -0.678231 0.065 Uiso 1 1 calc R . . . .
C30 C 0.2245(7) -0.3284(7) -0.6765(4) 0.0410(19) Uani 1 1 d . . . . .
H30 H 0.240136 -0.265785 -0.694196 0.049 Uiso 1 1 calc R . . . .
C31 C -0.0009(7) 0.0477(6) -0.6776(3) 0.0357(16) Uani 1 1 d . . . . .
C32 C 0.0606(8) 0.0869(7) -0.7174(4) 0.0435(19) Uani 1 1 d . . . . .
H32 H 0.031382 0.057839 -0.750353 0.052 Uiso 1 1 calc R . . . .
C33 C 0.1684(9) 0.1720(9) -0.7070(6) 0.064(3) Uani 1 1 d . . . . .
H33 H 0.211594 0.199808 -0.733514 0.077 Uiso 1 1 calc R . . . .
C34 C 0.2103(9) 0.2136(8) -0.6612(6) 0.065(3) Uani 1 1 d . . . . .
H34 H 0.282880 0.269797 -0.655309 0.078 Uiso 1 1 calc R . . . .
C35 C 0.1486(8) 0.1753(8) -0.6221(5) 0.056(3) Uani 1 1 d . . . . .
H35 H 0.179755 0.205397 -0.589513 0.067 Uiso 1 1 calc R . . . .
C36 C 0.0430(8) 0.0945(7) -0.6293(4) 0.0439(19) Uani 1 1 d . . . . .
H36 H 0.000224 0.070597 -0.602010 0.053 Uiso 1 1 calc R . . . .
C37 C -0.1906(7) -0.0740(6) -0.7494(3) 0.0331(15) Uani 1 1 d . . . . .
C38 C -0.2834(8) -0.0256(8) -0.7617(4) 0.0433(19) Uani 1 1 d . . . . .
H38 H -0.318378 0.013396 -0.736466 0.052 Uiso 1 1 calc R . . . .
C39 C -0.3234(9) -0.0339(10) -0.8091(4) 0.056(2) Uani 1 1 d . . . . .
H39 H -0.385901 -0.000493 -0.816956 0.067 Uiso 1 1 calc R . . . .
C40 C -0.2724(10) -0.0921(11) -0.8467(3) 0.057(3) Uani 1 1 d . . . . .
H40 H -0.301016 -0.098180 -0.879961 0.068 Uiso 1 1 calc R . . . .
C41 C -0.1812(10) -0.1403(9) -0.8356(3) 0.054(2) Uani 1 1 d . . . . .
H41 H -0.147795 -0.180295 -0.861100 0.065 Uiso 1 1 calc R . . . .
C42 C -0.1382(9) -0.1301(8) -0.7870(3) 0.044(2) Uani 1 1 d . . . . .
H42 H -0.073680 -0.161002 -0.779332 0.053 Uiso 1 1 calc R . . . .
C43 C -0.5006(6) 0.0849(6) -0.4924(3) 0.0304(14) Uani 1 1 d . . . . .
C44 C -0.5661(8) 0.0354(7) -0.4556(4) 0.0436(19) Uani 1 1 d . . . . .
H44 H -0.538965 0.057284 -0.421999 0.052 Uiso 1 1 calc R . . . .
C45 C -0.6706(8) -0.0455(7) -0.4685(4) 0.052(2) Uani 1 1 d . . . . .
H45 H -0.714677 -0.079749 -0.443543 0.062 Uiso 1 1 calc R . . . .
C46 C -0.7121(8) -0.0777(8) -0.5169(4) 0.050(2) Uani 1 1 d . . . . .
H46 H -0.785222 -0.132126 -0.525192 0.060 Uiso 1 1 calc R . . . .
C47 C -0.6461(8) -0.0299(8) -0.5534(4) 0.047(2) Uani 1 1 d . . . . .
H47 H -0.673394 -0.052481 -0.586937 0.057 Uiso 1 1 calc R . . . .
C48 C -0.5402(7) 0.0510(7) -0.5411(3) 0.0380(17) Uani 1 1 d . . . . .
H48 H -0.494867 0.083000 -0.566225 0.046 Uiso 1 1 calc R . . . .
C49 C -0.3174(7) 0.1960(6) -0.4147(3) 0.0330(15) Uani 1 1 d . . . . .
C50 C -0.2229(8) 0.1512(8) -0.4030(3) 0.0410(18) Uani 1 1 d . . . . .
H50 H -0.182072 0.119632 -0.428399 0.049 Uiso 1 1 calc R . . . .
C51 C -0.1880(10) 0.1527(10) -0.3537(4) 0.054(2) Uani 1 1 d . . . . .
H51 H -0.125700 0.119165 -0.345741 0.065 Uiso 1 1 calc R . . . .
C52 C -0.2428(11) 0.2017(11) -0.3173(4) 0.063(3) Uani 1 1 d . . . . .
H52 H -0.216410 0.204958 -0.283965 0.075 Uiso 1 1 calc R . . . .
C53 C -0.3381(11) 0.2476(10) -0.3283(4) 0.057(3) Uani 1 1 d . . . . .
H53 H -0.378211 0.280093 -0.302835 0.069 Uiso 1 1 calc R . . . .
C54 C -0.3714(9) 0.2442(8) -0.3765(3) 0.0433(19) Uani 1 1 d . . . . .
H54 H -0.434722 0.276662 -0.384131 0.052 Uiso 1 1 calc R . . . .
C55 C -0.5243(7) 0.3380(7) -0.4915(3) 0.0367(16) Uani 1 1 d . . . . .
C56 C -0.4002(6) 0.3248(6) -0.4789(3) 0.0288(14) Uani 1 1 d . . . . .
C57 C -0.3283(7) 0.4278(6) -0.4674(3) 0.0308(14) Uani 1 1 d . . . . .
C58 C -0.4028(6) 0.5136(6) -0.4661(3) 0.0307(14) Uani 1 1 d . . . . .
C59 C -0.6100(7) 0.5061(7) -0.4914(4) 0.0426(19) Uani 1 1 d . . . . .
C60 C -0.5901(8) 0.5957(7) -0.5177(4) 0.045(2) Uani 1 1 d . . . . .
H60 H -0.515631 0.618869 -0.531553 0.054 Uiso 1 1 calc R . . . .
C61 C -0.6780(10) 0.6528(8) -0.5242(5) 0.057(3) Uani 1 1 d . . . . .
H61 H -0.664574 0.713909 -0.542810 0.069 Uiso 1 1 calc R . . . .
C62 C -0.7866(9) 0.6183(9) -0.5028(5) 0.061(3) Uani 1 1 d . . . . .
H62 H -0.846495 0.658067 -0.505533 0.073 Uiso 1 1 calc R . . . .
C63 C -0.8056(9) 0.5272(9) -0.4781(5) 0.066(3) Uani 1 1 d . . . . .
H63 H -0.880621 0.502615 -0.464880 0.079 Uiso 1 1 calc R . . . .
C64 C -0.7194(8) 0.4696(9) -0.4717(5) 0.059(3) Uani 1 1 d . . . . .
H64 H -0.734472 0.406462 -0.454340 0.070 Uiso 1 1 calc R . . . .
C65 C -0.1404(7) 0.4889(6) -0.3911(3) 0.0359(16) Uani 1 1 d . . . . .
C66 C -0.0504(10) 0.4492(9) -0.3704(4) 0.053(2) Uani 1 1 d . . . . .
H66 H -0.004635 0.410244 -0.391005 0.063 Uiso 1 1 calc R . . . .
C67 C -0.0279(12) 0.4663(11) -0.3204(5) 0.073(3) Uani 1 1 d . . . . .
H67 H 0.033656 0.439223 -0.306512 0.088 Uiso 1 1 calc R . . . .
C68 C -0.0941(15) 0.5230(10) -0.2897(4) 0.077(4) Uani 1 1 d . . . . .
H68 H -0.078428 0.533760 -0.255105 0.092 Uiso 1 1 calc R . . . .
C69 C -0.1808(12) 0.5625(9) -0.3094(4) 0.062(3) Uani 1 1 d . . . . .
H69 H -0.225542 0.601937 -0.288535 0.075 Uiso 1 1 calc R . . . .
C70 C -0.2053(9) 0.5460(9) -0.3602(3) 0.050(2) Uani 1 1 d . . . . .
H70 H -0.266733 0.573928 -0.373620 0.060 Uiso 1 1 calc R . . . .
C71 C -0.1247(6) 0.6013(6) -0.4783(3) 0.0315(14) Uani 1 1 d . . . . .
C72 C -0.1277(9) 0.6020(7) -0.5287(3) 0.0426(18) Uani 1 1 d . . . . .
H72 H -0.147223 0.532913 -0.550278 0.051 Uiso 1 1 calc R . . . .
C73 C -0.1022(10) 0.7030(8) -0.5477(4) 0.052(2) Uani 1 1 d . . . . .
H73 H -0.106097 0.702213 -0.582319 0.062 Uiso 1 1 calc R . . . .
C74 C -0.0713(9) 0.8052(7) -0.5171(4) 0.047(2) Uani 1 1 d . . . . .
H74 H -0.053839 0.874174 -0.530378 0.056 Uiso 1 1 calc R . . . .
C75 C -0.0664(11) 0.8041(8) -0.4668(4) 0.055(3) Uani 1 1 d . . . . .
H75 H -0.045414 0.873145 -0.445154 0.066 Uiso 1 1 calc R . . . .
C76 C -0.0919(9) 0.7039(7) -0.4481(3) 0.047(2) Uani 1 1 d . . . . .
H76 H -0.086844 0.704876 -0.413449 0.056 Uiso 1 1 calc R . . . .
Cu5 Cu -0.95687(8) -0.31895(7) -0.00244(4) 0.0347(2) Uani 1 1 d . . . . .
Cu6 Cu -0.82582(7) -0.12810(7) -0.02543(3) 0.02941(19) Uani 1 1 d . . . . .
Cu7 Cu -0.82841(7) -0.05881(7) -0.13318(3) 0.02953(19) Uani 1 1 d . . . . .
Cu8 Cu -0.69961(8) 0.13455(7) -0.15410(4) 0.0331(2) Uani 1 1 d . . . . .
P5 P -0.87184(15) -0.41873(15) 0.03870(7) 0.0273(4) Uani 1 1 d . . . . .
P6 P -0.68654(16) -0.15529(15) 0.02168(7) 0.0289(4) Uani 1 1 d . . . . .
P7 P -0.97106(15) -0.03418(14) -0.17952(7) 0.0268(3) Uani 1 1 d . . . . .
P8 P -0.78390(16) 0.22547(15) -0.20013(7) 0.0276(3) Uani 1 1 d . . . . .
O9 O -1.0708(5) -0.2307(5) 0.0215(3) 0.0454(15) Uani 1 1 d . . . . .
O10 O -0.9700(5) -0.0730(5) -0.0030(2) 0.0373(12) Uani 1 1 d . . . . .
O11 O -0.9777(6) -0.3672(4) -0.0752(2) 0.0402(13) Uani 1 1 d . . . . .
O12 O -0.8832(5) -0.2023(4) -0.0950(2) 0.0337(11) Uani 1 1 d . . . . .
O13 O -0.7693(5) 0.0147(4) -0.0633(2) 0.0319(11) Uani 1 1 d . . . . .
O14 O -0.6819(6) 0.1821(5) -0.0819(2) 0.0410(13) Uani 1 1 d . . . . .
O15 O -0.6845(5) -0.1136(5) -0.1575(2) 0.0405(13) Uani 1 1 d . . . . .
O16 O -0.5840(5) 0.0497(5) -0.1782(3) 0.0499(16) Uani 1 1 d . . . . .
O21 O -0.6657(5) -0.5643(4) 0.0402(2) 0.0360(12) Uani 1 1 d . . . . .
O22 O -0.4427(5) -0.2483(5) -0.0109(3) 0.0486(16) Uani 1 1 d . . . . .
O23 O -1.2159(5) 0.0623(5) -0.1533(3) 0.0491(16) Uani 1 1 d . . . . .
O24 O -0.9900(5) 0.3699(5) -0.2092(2) 0.0374(12) Uani 1 1 d . . . . .
N3 N -0.5324(5) -0.4246(5) 0.0082(2) 0.0296(12) Uani 1 1 d . . . . .
N4 N -1.1266(5) 0.2324(5) -0.1773(2) 0.0321(13) Uani 1 1 d . . . . .
C77 C -1.0585(7) -0.1314(7) 0.0145(3) 0.0334(15) Uani 1 1 d . . . . .
C78 C -1.1582(8) -0.0750(7) 0.0292(4) 0.0434(19) Uani 1 1 d . . . . .
H78A H -1.184913 -0.044187 0.001030 0.065 Uiso 1 1 calc GR . . . .
H78B H -1.128893 -0.014067 0.056420 0.065 Uiso 1 1 calc GR . . . .
H78C H -1.224789 -0.130657 0.039590 0.065 Uiso 1 1 calc GR . . . .
C79 C -0.9417(7) -0.3042(6) -0.1066(3) 0.0342(15) Uani 1 1 d . . . . .
C80 C -0.9669(10) -0.3494(7) -0.1603(3) 0.047(2) Uani 1 1 d . . . . .
H80A H -1.048565 -0.349329 -0.170153 0.071 Uiso 1 1 calc GR . . . .
H80B H -0.957005 -0.426424 -0.166077 0.071 Uiso 1 1 calc GR . . . .
H80C H -0.911599 -0.301756 -0.179656 0.071 Uiso 1 1 calc GR . . . .
C81 C -0.5983(7) -0.0538(7) -0.1749(4) 0.044(2) Uani 1 1 d . . . . .
C82 C -0.5033(10) -0.1084(9) -0.1953(6) 0.070(4) Uani 1 1 d . . . . .
H82A H -0.514541 -0.123638 -0.231252 0.106 Uiso 1 1 calc GR . . . .
H82B H -0.508780 -0.179174 -0.182034 0.106 Uiso 1 1 calc GR . . . .
H82C H -0.424918 -0.057659 -0.185897 0.106 Uiso 1 1 calc GR . . . .
C83 C -0.7166(6) 0.1164(6) -0.0508(3) 0.0300(14) Uani 1 1 d . . . . .
C84 C -0.6915(9) 0.1608(7) 0.0028(3) 0.0405(18) Uani 1 1 d . . . . .
H84A H -0.605534 0.181376 0.010511 0.061 Uiso 1 1 calc GR . . . .
H84B H -0.729429 0.102644 0.022354 0.061 Uiso 1 1 calc GR . . . .
H84C H -0.723084 0.227293 0.010522 0.061 Uiso 1 1 calc GR . . . .
C85 C -0.9218(6) -0.5692(6) 0.0165(3) 0.0297(14) Uani 1 1 d . . . . .
C86 C -0.9299(8) -0.6002(7) -0.0342(3) 0.0410(18) Uani 1 1 d . . . . .
H86 H -0.913562 -0.544477 -0.055534 0.049 Uiso 1 1 calc R . . . .
C87 C -0.9623(10) -0.7140(8) -0.0533(4) 0.052(2) Uani 1 1 d . . . . .
H87 H -0.963341 -0.735258 -0.087807 0.063 Uiso 1 1 calc R . . . .
C88 C -0.9924(9) -0.7955(7) -0.0238(4) 0.049(2) Uani 1 1 d . . . . .
H88 H -1.014576 -0.872646 -0.037593 0.059 Uiso 1 1 calc R . . . .
C89 C -0.9902(12) -0.7644(8) 0.0262(4) 0.059(3) Uani 1 1 d . . . . .
H89 H -1.012061 -0.820627 0.047076 0.071 Uiso 1 1 calc R . . . .
C90 C -0.9567(10) -0.6526(8) 0.0464(3) 0.049(2) Uani 1 1 d . . . . .
H90 H -0.957317 -0.632269 0.080942 0.059 Uiso 1 1 calc R . . . .
C91 C -0.8811(7) -0.4104(7) 0.1046(3) 0.0337(15) Uani 1 1 d . . . . .
C92 C -0.8083(8) -0.4543(8) 0.1341(3) 0.0433(19) Uani 1 1 d . . . . .
H92 H -0.746694 -0.484376 0.120234 0.052 Uiso 1 1 calc R . . . .
C93 C -0.8271(11) -0.4535(12) 0.1837(4) 0.065(3) Uani 1 1 d . . . . .
H93 H -0.778102 -0.483300 0.203822 0.078 Uiso 1 1 calc R . . . .
C94 C -0.9150(11) -0.4104(11) 0.2038(4) 0.066(3) Uani 1 1 d . . . . .
H94 H -0.926888 -0.410537 0.237818 0.079 Uiso 1 1 calc R . . . .
C95 C -0.9865(11) -0.3668(10) 0.1755(4) 0.062(3) Uani 1 1 d . . . . .
H95 H -1.047567 -0.336966 0.190125 0.074 Uiso 1 1 calc R . . . .
C96 C -0.9703(8) -0.3658(7) 0.1254(4) 0.0438(19) Uani 1 1 d . . . . .
H96 H -1.019551 -0.335031 0.105814 0.053 Uiso 1 1 calc R . . . .
C97 C -0.6396(6) -0.4742(6) 0.0266(3) 0.0276(13) Uani 1 1 d . . . . .
C98 C -0.7140(6) -0.3885(6) 0.0285(2) 0.0283(14) Uani 1 1 d . . . . .
C99 C -0.6453(6) -0.2900(6) 0.0187(3) 0.0293(14) Uani 1 1 d . . . . .
C100 C -0.5268(6) -0.3121(6) 0.0036(3) 0.0315(15) Uani 1 1 d . . . . .
C101 C -0.4397(6) -0.4833(6) -0.0028(3) 0.0312(14) Uani 1 1 d . . . . .
C102 C -0.3235(7) -0.4325(7) 0.0137(3) 0.0383(17) Uani 1 1 d . . . . .
H102 H -0.302031 -0.357883 0.030692 0.046 Uiso 1 1 calc R . . . .
C103 C -0.2385(8) -0.4946(8) 0.0047(4) 0.052(2) Uani 1 1 d . . . . .
H103 H -0.157989 -0.461330 0.015546 0.062 Uiso 1 1 calc R . . . .
C104 C -0.2692(8) -0.6028(8) -0.0196(5) 0.055(2) Uani 1 1 d . . . . .
H104 H -0.210973 -0.644832 -0.024398 0.066 Uiso 1 1 calc R . . . .
C105 C -0.3875(8) -0.6508(8) -0.0374(4) 0.046(2) Uani 1 1 d . . . . .
H105 H -0.408742 -0.724648 -0.055176 0.055 Uiso 1 1 calc R . . . .
C106 C -0.4731(7) -0.5905(6) -0.0292(3) 0.0358(16) Uani 1 1 d . . . . .
H106 H -0.553048 -0.622111 -0.041303 0.043 Uiso 1 1 calc R . . . .
C107 C -0.5487(7) -0.0558(6) 0.0124(4) 0.0400(19) Uani 1 1 d . . . . .
C108 C -0.4712(8) 0.0103(7) 0.0507(5) 0.055(3) Uani 1 1 d . . . . .
H108 H -0.488583 0.003218 0.083856 0.066 Uiso 1 1 calc R . . . .
C109 C -0.3691(9) 0.0863(8) 0.0402(6) 0.073(4) Uani 1 1 d . . . . .
H109 H -0.317662 0.132375 0.066322 0.087 Uiso 1 1 calc R . . . .
C110 C -0.3418(8) 0.0951(9) -0.0081(7) 0.080(5) Uani 1 1 d . . . . .
H110 H -0.270944 0.146129 -0.014956 0.096 Uiso 1 1 calc R . . . .
C111 C -0.4166(9) 0.0305(10) -0.0460(6) 0.074(4) Uani 1 1 d . . . . .
H111 H -0.396512 0.036296 -0.079016 0.088 Uiso 1 1 calc R . . . .
C112 C -0.5224(8) -0.0440(8) -0.0365(4) 0.052(2) Uani 1 1 d . . . . .
H112 H -0.575805 -0.086080 -0.062800 0.062 Uiso 1 1 calc R . . . .
C113 C -0.7112(7) -0.1269(7) 0.0870(3) 0.0366(16) Uani 1 1 d . . . . .
C114 C -0.6461(9) -0.1553(8) 0.1240(3) 0.049(2) Uani 1 1 d . . . . .
H114 H -0.581696 -0.188194 0.116287 0.059 Uiso 1 1 calc R . . . .
C115 C -0.6752(11) -0.1357(10) 0.1732(4) 0.057(3) Uani 1 1 d . . . . .
H115 H -0.633472 -0.159425 0.198335 0.068 Uiso 1 1 calc R . . . .
C116 C -0.7624(11) -0.0831(11) 0.1848(4) 0.061(3) Uani 1 1 d . . . . .
H116 H -0.779047 -0.067522 0.218293 0.074 Uiso 1 1 calc R . . . .
C117 C -0.8274(9) -0.0519(10) 0.1486(4) 0.057(3) Uani 1 1 d . . . . .
H117 H -0.888787 -0.015521 0.157256 0.068 Uiso 1 1 calc R . . . .
C118 C -0.8029(8) -0.0739(8) 0.0991(3) 0.0421(18) Uani 1 1 d . . . . .
H118 H -0.847805 -0.053285 0.074047 0.051 Uiso 1 1 calc R . . . .
C119 C -1.1090(6) -0.1298(6) -0.1675(3) 0.0312(14) Uani 1 1 d . . . . .
C120 C -1.1897(7) -0.1959(6) -0.2042(3) 0.0374(16) Uani 1 1 d . . . . .
H120 H -1.174449 -0.192756 -0.237840 0.045 Uiso 1 1 calc R . . . .
C121 C -1.2932(8) -0.2669(8) -0.1912(4) 0.049(2) Uani 1 1 d . . . . .
H121 H -1.348012 -0.313387 -0.216074 0.059 Uiso 1 1 calc R . . . .
C122 C -1.3164(8) -0.2702(8) -0.1428(4) 0.051(2) Uani 1 1 d . . . . .
H122 H -1.388645 -0.317190 -0.134626 0.061 Uiso 1 1 calc R . . . .
C123 C -1.2381(8) -0.2075(8) -0.1058(4) 0.046(2) Uani 1 1 d . . . . .
H123 H -1.254914 -0.211377 -0.072370 0.055 Uiso 1 1 calc R . . . .
C124 C -1.1317(7) -0.1369(7) -0.1184(3) 0.0376(17) Uani 1 1 d . . . . .
H124 H -1.075382 -0.094089 -0.093221 0.045 Uiso 1 1 calc R . . . .
C125 C -0.9492(7) -0.0716(6) -0.2445(3) 0.0331(15) Uani 1 1 d . . . . .
C126 C -0.8687(8) -0.1363(7) -0.2563(3) 0.0418(18) Uani 1 1 d . . . . .
H126 H -0.826616 -0.158054 -0.230644 0.050 Uiso 1 1 calc R . . . .
C127 C -0.8485(10) -0.1697(10) -0.3047(4) 0.057(2) Uani 1 1 d . . . . .
H127 H -0.794806 -0.215701 -0.312144 0.069 Uiso 1 1 calc R . . . .
C128 C -0.9066(10) -0.1359(10) -0.3420(3) 0.057(3) Uani 1 1 d . . . . .
H128 H -0.889791 -0.155294 -0.375149 0.069 Uiso 1 1 calc R . . . .
C129 C -0.9903(10) -0.0730(9) -0.3313(4) 0.054(2) Uani 1 1 d . . . . .
H129 H -1.033671 -0.053198 -0.357183 0.065 Uiso 1 1 calc R . . . .
C130 C -1.0095(9) -0.0398(9) -0.2825(3) 0.047(2) Uani 1 1 d . . . . .
H130 H -1.064324 0.005032 -0.274997 0.056 Uiso 1 1 calc R . . . .
C131 C -1.1328(7) 0.1226(6) -0.1681(3) 0.0322(15) Uani 1 1 d . . . . .
C132 C -1.0133(6) 0.0998(6) -0.1804(3) 0.0276(13) Uani 1 1 d . . . . .
C133 C -0.9427(6) 0.1966(6) -0.1918(3) 0.0270(13) Uani 1 1 d . . . . .
C134 C -1.0175(6) 0.2793(6) -0.1940(3) 0.0278(13) Uani 1 1 d . . . . .
C135 C -1.2188(7) 0.2914(6) -0.1699(3) 0.0348(15) Uani 1 1 d . . . . .
C136 C -1.1885(7) 0.3992(7) -0.1438(3) 0.0389(17) Uani 1 1 d . . . . .
H136 H -1.110188 0.430724 -0.129587 0.047 Uiso 1 1 calc R . . . .
C137 C -1.2741(8) 0.4600(7) -0.1388(4) 0.047(2) Uani 1 1 d . . . . .
H137 H -1.253929 0.534788 -0.121953 0.056 Uiso 1 1 calc R . . . .
C138 C -1.3898(8) 0.4123(8) -0.1583(4) 0.054(2) Uani 1 1 d . . . . .
H138 H -1.448375 0.454175 -0.154424 0.064 Uiso 1 1 calc R . . . .
C139 C -1.4189(8) 0.3053(8) -0.1829(4) 0.049(2) Uani 1 1 d . . . . .
H139 H -1.497899 0.272767 -0.196069 0.059 Uiso 1 1 calc R . . . .
C140 C -1.3329(7) 0.2436(7) -0.1887(3) 0.0397(18) Uani 1 1 d . . . . .
H140 H -1.353220 0.168982 -0.205672 0.048 Uiso 1 1 calc R . . . .
C141 C -0.7345(6) 0.3779(6) -0.1821(3) 0.0311(14) Uani 1 1 d . . . . .
C142 C -0.7049(10) 0.4544(8) -0.2145(4) 0.052(2) Uani 1 1 d . . . . .
H142 H -0.706355 0.428824 -0.248651 0.062 Uiso 1 1 calc R . . . .
C143 C -0.6724(11) 0.5703(8) -0.1973(4) 0.057(3) Uani 1 1 d . . . . .
H143 H -0.653989 0.622987 -0.219921 0.069 Uiso 1 1 calc R . . . .
C144 C -0.6672(9) 0.6074(7) -0.1477(4) 0.050(2) Uani 1 1 d . . . . .
H144 H -0.644870 0.685802 -0.136045 0.060 Uiso 1 1 calc R . . . .
C145 C -0.6946(10) 0.5307(8) -0.1148(3) 0.050(2) Uani 1 1 d . . . . .
H145 H -0.691278 0.556150 -0.080499 0.060 Uiso 1 1 calc R . . . .
C146 C -0.7273(8) 0.4156(7) -0.1320(3) 0.0414(18) Uani 1 1 d . . . . .
H146 H -0.744667 0.362778 -0.109396 0.050 Uiso 1 1 calc R . . . .
C147 C -0.7721(7) 0.2020(6) -0.2664(3) 0.0329(15) Uani 1 1 d . . . . .
C148 C -0.8416(8) 0.2390(8) -0.2995(3) 0.0425(18) Uani 1 1 d . . . . .
H148 H -0.902457 0.273434 -0.288135 0.051 Uiso 1 1 calc R . . . .
C149 C -0.8216(9) 0.2252(9) -0.3496(3) 0.051(2) Uani 1 1 d . . . . .
H149 H -0.866560 0.252640 -0.372387 0.061 Uiso 1 1 calc R . . . .
C150 C -0.7352(10) 0.1710(11) -0.3654(4) 0.060(3) Uani 1 1 d . . . . .
H150 H -0.720880 0.161445 -0.399400 0.072 Uiso 1 1 calc R . . . .
C151 C -0.6691(9) 0.1303(9) -0.3324(3) 0.052(2) Uani 1 1 d . . . . .
H151 H -0.611467 0.091776 -0.343978 0.062 Uiso 1 1 calc R . . . .
C152 C -0.6870(7) 0.1458(7) -0.2832(3) 0.0405(17) Uani 1 1 d . . . . .
H152 H -0.641644 0.118343 -0.260593 0.049 Uiso 1 1 calc R . . . .
Cl5 Cl 0.2725(5) 0.5651(5) -0.3359(2) 0.1239(18) Uani 1 1 d . . . . .
Cl6 Cl 0.4699(7) 0.4654(6) -0.3379(4) 0.204(5) Uani 1 1 d . . . . .
C155 C 0.419(3) 0.581(3) -0.3498(10) 0.169(13) Uani 1 1 d . . . . .
H15A H 0.468298 0.650153 -0.329853 0.203 Uiso 1 1 calc R . . . .
H15B H 0.426694 0.590263 -0.384907 0.203 Uiso 1 1 calc R . . . .
Cl3 Cl -0.5394(6) -0.1287(7) -0.3520(4) 0.172(3) Uani 1 1 d . . . . .
Cl4 Cl -0.3133(6) -0.1727(6) -0.3342(3) 0.159(3) Uani 1 1 d . . . . .
C154 C -0.407(2) -0.1437(19) -0.3760(7) 0.116(7) Uani 1 1 d . . . . .
H15C H -0.423882 -0.205087 -0.404087 0.139 Uiso 1 1 calc R . . . .
H15D H -0.367244 -0.073302 -0.388477 0.139 Uiso 1 1 calc R . . . .
Cl1 Cl -0.6968(12) -0.7023(12) -0.8372(7) 0.323(10) Uani 1 1 d . . . . .
Cl2 Cl -0.5042(10) -0.7947(9) -0.8287(4) 0.226(5) Uani 1 1 d . . . . .
C153 C -0.583(3) -0.760(2) -0.8674(7) 0.189(16) Uani 1 1 d . . . . .
H15E H -0.621477 -0.826603 -0.891521 0.227 Uiso 1 1 calc R . . . .
H15F H -0.533804 -0.703197 -0.885304 0.227 Uiso 1 1 calc R . . . .
Cl7 Cl -1.1990(12) -0.7044(9) 0.1817(7) 0.290(8) Uani 1 1 d . . . . .
Cl8 Cl -1.0093(9) -0.8030(9) 0.1637(3) 0.192(4) Uani 1 1 d . . . . .
C156 C -1.074(3) -0.737(3) 0.2057(9) 0.190(16) Uani 1 1 d . . . . .
H15G H -1.016632 -0.667112 0.220810 0.228 Uiso 1 1 calc R . . . .
H15H H -1.096720 -0.785142 0.231799 0.228 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.6560(12) . ?
Cu1 P1 2.1633(19) . ?
Cu1 O1 1.977(6) . ?
Cu1 O3 2.018(6) . ?
Cu2 P2 2.1618(19) . ?
Cu2 O2 2.041(5) . ?
Cu2 O4 2.037(5) . ?
Cu2 O5 2.137(5) . ?
Cu3 Cu4 2.6487(12) . ?
Cu3 P3 2.1539(19) . ?
Cu3 O4 2.154(5) . ?
Cu3 O5 2.033(5) . ?
Cu3 O7 2.022(6) . ?
Cu4 P4 2.1661(19) . ?
Cu4 O6 2.033(6) . ?
Cu4 O8 1.973(6) . ?
P1 C9 1.825(8) . ?
P1 C15 1.801(8) . ?
P1 C22 1.824(7) . ?
P2 C23 1.847(7) . ?
P2 C31 1.823(8) . ?
P2 C37 1.825(8) . ?
P3 C43 1.828(8) . ?
P3 C49 1.821(8) . ?
P3 C56 1.845(7) . ?
P4 C57 1.829(8) . ?
P4 C65 1.814(8) . ?
P4 C71 1.825(8) . ?
O1 C1 1.257(10) . ?
O2 C1 1.250(10) . ?
O3 C3 1.247(10) . ?
O4 C3 1.260(9) . ?
O5 C5 1.254(9) . ?
O6 C5 1.259(9) . ?
O7 C7 1.256(11) . ?
O8 C7 1.262(11) . ?
O17 C21 1.205(9) . ?
O18 C24 1.210(10) . ?
O19 C55 1.182(11) . ?
O20 C58 1.204(9) . ?
N1 C21 1.399(9) . ?
N1 C24 1.406(10) . ?
N1 C25 1.437(9) . ?
N2 C55 1.404(10) . ?
N2 C58 1.382(10) . ?
N2 C59 1.418(10) . ?
C1 C2 1.497(11) . ?
C3 C4 1.503(12) . ?
C5 C6 1.502(11) . ?
C7 C8 1.506(12) . ?
C9 C10 1.386(12) . ?
C9 C14 1.380(12) . ?
C10 C11 1.388(13) . ?
C11 C12 1.369(15) . ?
C12 C13 1.356(16) . ?
C13 C14 1.406(14) . ?
C15 C16 1.396(11) . ?
C15 C20 1.415(12) . ?
C16 C17 1.385(14) . ?
C17 C18 1.398(18) . ?
C18 C19 1.377(16) . ?
C19 C20 1.362(13) . ?
C21 C22 1.505(9) . ?
C22 C23 1.345(10) . ?
C23 C24 1.512(10) . ?
C25 C26 1.391(11) . ?
C25 C30 1.382(11) . ?
C26 C27 1.369(12) . ?
C27 C28 1.385(15) . ?
C28 C29 1.391(15) . ?
C29 C30 1.396(12) . ?
C31 C32 1.400(12) . ?
C31 C36 1.407(13) . ?
C32 C33 1.424(14) . ?
C33 C34 1.328(19) . ?
C34 C35 1.378(18) . ?
C35 C36 1.375(13) . ?
C37 C38 1.406(11) . ?
C37 C42 1.405(11) . ?
C38 C39 1.353(14) . ?
C39 C40 1.409(15) . ?
C40 C41 1.380(15) . ?
C41 C42 1.393(13) . ?
C43 C44 1.398(12) . ?
C43 C48 1.382(12) . ?
C44 C45 1.379(13) . ?
C45 C46 1.376(16) . ?
C46 C47 1.386(14) . ?
C47 C48 1.388(12) . ?
C49 C50 1.391(11) . ?
C49 C54 1.381(11) . ?
C50 C51 1.399(13) . ?
C51 C52 1.355(16) . ?
C52 C53 1.403(17) . ?
C53 C54 1.361(14) . ?
C55 C56 1.525(10) . ?
C56 C57 1.339(11) . ?
C57 C58 1.519(10) . ?
C59 C60 1.378(13) . ?
C59 C64 1.392(13) . ?
C60 C61 1.394(13) . ?
C61 C62 1.403(16) . ?
C62 C63 1.366(17) . ?
C63 C64 1.381(14) . ?
C65 C66 1.395(12) . ?
C65 C70 1.388(13) . ?
C66 C67 1.372(16) . ?
C67 C68 1.39(2) . ?
C68 C69 1.350(19) . ?
C69 C70 1.393(14) . ?
C71 C72 1.384(12) . ?
C71 C76 1.386(11) . ?
C72 C73 1.385(12) . ?
C73 C74 1.386(14) . ?
C74 C75 1.383(14) . ?
C75 C76 1.373(13) . ?
Cu5 Cu6 2.6450(12) . ?
Cu5 P5 2.159(2) . ?
Cu5 O9 1.983(6) . ?
Cu5 O11 2.003(6) . ?
Cu6 P6 2.160(2) . ?
Cu6 O10 2.037(6) . ?
Cu6 O12 2.031(6) . ?
Cu6 O13 2.141(5) . ?
Cu7 Cu8 2.6396(12) . ?
Cu7 P7 2.1654(19) . ?
Cu7 O12 2.151(5) . ?
Cu7 O13 2.041(5) . ?
Cu7 O15 2.047(5) . ?
Cu8 P8 2.156(2) . ?
Cu8 O14 1.986(6) . ?
Cu8 O16 1.972(6) . ?
P5 C85 1.827(7) . ?
P5 C91 1.808(8) . ?
P5 C98 1.819(7) . ?
P6 C99 1.833(7) . ?
P6 C107 1.817(8) . ?
P6 C113 1.828(9) . ?
P7 C119 1.816(8) . ?
P7 C125 1.826(8) . ?
P7 C132 1.840(7) . ?
P8 C133 1.821(7) . ?
P8 C141 1.830(7) . ?
P8 C147 1.821(8) . ?
O9 C77 1.241(10) . ?
O10 C77 1.253(10) . ?
O11 C79 1.249(10) . ?
O12 C79 1.274(9) . ?
O13 C83 1.257(9) . ?
O14 C83 1.262(9) . ?
O15 C81 1.241(11) . ?
O16 C81 1.266(11) . ?
O21 C97 1.192(9) . ?
O22 C100 1.213(9) . ?
O23 C131 1.186(10) . ?
O24 C134 1.219(9) . ?
N3 C97 1.391(9) . ?
N3 C100 1.399(9) . ?
N3 C101 1.454(9) . ?
N4 C131 1.399(10) . ?
N4 C134 1.379(9) . ?
N4 C135 1.438(9) . ?
C77 C78 1.528(11) . ?
C79 C80 1.502(12) . ?
C81 C82 1.511(12) . ?
C83 C84 1.497(11) . ?
C85 C86 1.389(11) . ?
C85 C90 1.393(11) . ?
C86 C87 1.393(12) . ?
C87 C88 1.359(14) . ?
C88 C89 1.377(15) . ?
C89 C90 1.379(14) . ?
C91 C92 1.401(12) . ?
C91 C96 1.390(11) . ?
C92 C93 1.383(13) . ?
C93 C94 1.360(16) . ?
C94 C95 1.368(18) . ?
C95 C96 1.396(15) . ?
C97 C98 1.517(9) . ?
C98 C99 1.350(11) . ?
C99 C100 1.524(10) . ?
C101 C102 1.382(11) . ?
C101 C106 1.386(11) . ?
C102 C103 1.397(12) . ?
C103 C104 1.374(14) . ?
C104 C105 1.406(14) . ?
C105 C106 1.386(11) . ?
C107 C108 1.398(14) . ?
C107 C112 1.404(15) . ?
C108 C109 1.388(15) . ?
C109 C110 1.38(2) . ?
C110 C111 1.37(2) . ?
C111 C112 1.402(13) . ?
C113 C114 1.382(12) . ?
C113 C118 1.404(12) . ?
C114 C115 1.405(14) . ?
C115 C116 1.353(16) . ?
C116 C117 1.381(16) . ?
C117 C118 1.403(13) . ?
C119 C120 1.391(11) . ?
C119 C124 1.390(12) . ?
C120 C121 1.394(12) . ?
C121 C122 1.368(16) . ?
C122 C123 1.365(15) . ?
C123 C124 1.412(12) . ?
C125 C126 1.389(11) . ?
C125 C130 1.390(12) . ?
C126 C127 1.384(13) . ?
C127 C128 1.373(16) . ?
C128 C129 1.399(16) . ?
C129 C130 1.392(13) . ?
C131 C132 1.520(10) . ?
C132 C133 1.357(10) . ?
C133 C134 1.498(9) . ?
C135 C136 1.388(11) . ?
C135 C140 1.372(12) . ?
C136 C137 1.384(12) . ?
C137 C138 1.393(14) . ?
C138 C139 1.364(14) . ?
C139 C140 1.397(12) . ?
C141 C142 1.372(12) . ?
C141 C146 1.386(12) . ?
C142 C143 1.405(14) . ?
C143 C144 1.375(16) . ?
C144 C145 1.383(14) . ?
C145 C146 1.396(12) . ?
C147 C148 1.390(12) . ?
C147 C152 1.394(11) . ?
C148 C149 1.396(13) . ?
C149 C150 1.386(15) . ?
C150 C151 1.389(15) . ?
C151 C152 1.369(12) . ?
Cl5 C155 1.73(3) . ?
Cl6 C155 1.74(3) . ?
Cl3 C154 1.73(2) . ?
Cl4 C154 1.69(2) . ?
Cl1 C153 1.81(4) . ?
Cl2 C153 1.55(3) . ?
Cl7 C156 1.74(4) . ?
Cl8 C156 1.63(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
P1 Cu1 Cu2 118.57(6) . . ?
O1 Cu1 Cu2 86.19(18) . . ?
O1 Cu1 P1 128.4(2) . . ?
O1 Cu1 O3 112.3(3) . . ?
O3 Cu1 Cu2 84.85(17) . . ?
O3 Cu1 P1 114.30(19) . . ?
P2 Cu2 Cu1 85.62(6) . . ?
O2 Cu2 Cu1 81.56(16) . . ?
O2 Cu2 P2 126.30(19) . . ?
O2 Cu2 O5 90.5(2) . . ?
O4 Cu2 Cu1 82.04(14) . . ?
O4 Cu2 P2 129.36(16) . . ?
O4 Cu2 O2 100.1(2) . . ?
O4 Cu2 O5 80.76(19) . . ?
O5 Cu2 Cu1 159.47(15) . . ?
O5 Cu2 P2 114.06(15) . . ?
P3 Cu3 Cu4 85.75(6) . . ?
P3 Cu3 O4 112.83(15) . . ?
O4 Cu3 Cu4 160.75(14) . . ?
O5 Cu3 Cu4 83.72(15) . . ?
O5 Cu3 P3 129.68(16) . . ?
O5 Cu3 O4 80.4(2) . . ?
O7 Cu3 Cu4 82.65(17) . . ?
O7 Cu3 P3 127.06(19) . . ?
O7 Cu3 O4 89.4(2) . . ?
O7 Cu3 O5 100.1(2) . . ?
P4 Cu4 Cu3 118.77(6) . . ?
O6 Cu4 Cu3 83.59(16) . . ?
O6 Cu4 P4 116.47(19) . . ?
O8 Cu4 Cu3 85.39(19) . . ?
O8 Cu4 P4 129.9(2) . . ?
O8 Cu4 O6 108.8(3) . . ?
C9 P1 Cu1 112.1(3) . . ?
C15 P1 Cu1 120.2(3) . . ?
C15 P1 C9 104.9(4) . . ?
C15 P1 C22 105.4(3) . . ?
C22 P1 Cu1 109.6(2) . . ?
C22 P1 C9 103.0(3) . . ?
C23 P2 Cu2 123.0(3) . . ?
C31 P2 Cu2 109.4(3) . . ?
C31 P2 C23 103.5(3) . . ?
C31 P2 C37 105.3(4) . . ?
C37 P2 Cu2 112.6(3) . . ?
C37 P2 C23 101.4(4) . . ?
C43 P3 Cu3 107.1(2) . . ?
C43 P3 C56 103.5(3) . . ?
C49 P3 Cu3 113.2(3) . . ?
C49 P3 C43 106.6(4) . . ?
C49 P3 C56 100.5(3) . . ?
C56 P3 Cu3 124.4(2) . . ?
C57 P4 Cu4 109.2(2) . . ?
C65 P4 Cu4 121.5(3) . . ?
C65 P4 C57 104.3(4) . . ?
C65 P4 C71 106.1(4) . . ?
C71 P4 Cu4 111.8(2) . . ?
C71 P4 C57 101.9(3) . . ?
C1 O1 Cu1 121.6(5) . . ?
C1 O2 Cu2 124.2(5) . . ?
C3 O3 Cu1 123.6(6) . . ?
Cu2 O4 Cu3 99.1(2) . . ?
C3 O4 Cu2 125.5(5) . . ?
C3 O4 Cu3 135.5(5) . . ?
Cu3 O5 Cu2 99.8(2) . . ?
C5 O5 Cu2 136.4(5) . . ?
C5 O5 Cu3 123.9(5) . . ?
C5 O6 Cu4 123.9(5) . . ?
C7 O7 Cu3 123.7(5) . . ?
C7 O8 Cu4 122.8(6) . . ?
C21 N1 C24 109.5(6) . . ?
C21 N1 C25 124.0(6) . . ?
C24 N1 C25 126.5(6) . . ?
C55 N2 C59 125.6(7) . . ?
C58 N2 C55 111.0(6) . . ?
C58 N2 C59 123.3(7) . . ?
O1 C1 C2 117.1(7) . . ?
O2 C1 O1 125.8(7) . . ?
O2 C1 C2 117.1(7) . . ?
O3 C3 O4 123.1(8) . . ?
O3 C3 C4 118.7(7) . . ?
O4 C3 C4 118.2(7) . . ?
O5 C5 O6 123.7(7) . . ?
O5 C5 C6 118.9(7) . . ?
O6 C5 C6 117.4(7) . . ?
O7 C7 O8 124.9(8) . . ?
O7 C7 C8 117.4(8) . . ?
O8 C7 C8 117.7(8) . . ?
C10 C9 P1 117.3(6) . . ?
C14 C9 P1 124.0(7) . . ?
C14 C9 C10 118.8(8) . . ?
C9 C10 C11 119.8(8) . . ?
C12 C11 C10 121.3(9) . . ?
C13 C12 C11 119.5(9) . . ?
C12 C13 C14 120.3(10) . . ?
C9 C14 C13 120.3(9) . . ?
C16 C15 P1 117.7(6) . . ?
C16 C15 C20 119.1(8) . . ?
C20 C15 P1 122.9(6) . . ?
C17 C16 C15 119.2(9) . . ?
C16 C17 C18 120.8(9) . . ?
C19 C18 C17 119.8(9) . . ?
C20 C19 C18 120.3(10) . . ?
C19 C20 C15 120.8(9) . . ?
O17 C21 N1 125.4(6) . . ?
O17 C21 C22 127.5(7) . . ?
N1 C21 C22 106.9(6) . . ?
C21 C22 P1 124.4(5) . . ?
C23 C22 P1 127.3(5) . . ?
C23 C22 C21 108.2(6) . . ?
C22 C23 P2 126.2(5) . . ?
C22 C23 C24 108.2(6) . . ?
C24 C23 P2 125.7(5) . . ?
O18 C24 N1 124.4(7) . . ?
O18 C24 C23 128.9(7) . . ?
N1 C24 C23 106.6(6) . . ?
C26 C25 N1 118.2(7) . . ?
C30 C25 N1 120.7(7) . . ?
C30 C25 C26 121.1(7) . . ?
C27 C26 C25 119.3(8) . . ?
C26 C27 C28 121.1(9) . . ?
C27 C28 C29 119.4(8) . . ?
C28 C29 C30 120.2(9) . . ?
C25 C30 C29 118.9(8) . . ?
C32 C31 P2 123.4(7) . . ?
C32 C31 C36 119.8(8) . . ?
C36 C31 P2 116.8(6) . . ?
C31 C32 C33 117.8(10) . . ?
C34 C33 C32 121.8(10) . . ?
C33 C34 C35 120.1(9) . . ?
C36 C35 C34 121.4(11) . . ?
C35 C36 C31 119.1(9) . . ?
C38 C37 P2 117.5(6) . . ?
C42 C37 P2 123.3(6) . . ?
C42 C37 C38 119.2(8) . . ?
C39 C38 C37 120.9(9) . . ?
C38 C39 C40 119.9(9) . . ?
C41 C40 C39 120.4(9) . . ?
C40 C41 C42 119.9(9) . . ?
C41 C42 C37 119.7(8) . . ?
C44 C43 P3 123.1(7) . . ?
C48 C43 P3 117.2(6) . . ?
C48 C43 C44 119.6(8) . . ?
C45 C44 C43 119.4(10) . . ?
C46 C45 C44 121.3(9) . . ?
C45 C46 C47 119.3(9) . . ?
C46 C47 C48 120.2(9) . . ?
C43 C48 C47 120.2(8) . . ?
C50 C49 P3 117.5(6) . . ?
C54 C49 P3 124.7(6) . . ?
C54 C49 C50 117.8(8) . . ?
C49 C50 C51 120.0(9) . . ?
C52 C51 C50 120.2(10) . . ?
C51 C52 C53 120.7(10) . . ?
C54 C53 C52 118.1(9) . . ?
C53 C54 C49 123.1(9) . . ?
O19 C55 N2 124.9(7) . . ?
O19 C55 C56 129.3(7) . . ?
N2 C55 C56 105.8(6) . . ?
C55 C56 P3 125.4(5) . . ?
C57 C56 P3 126.7(6) . . ?
C57 C56 C55 107.9(6) . . ?
C56 C57 P4 126.9(6) . . ?
C56 C57 C58 108.6(6) . . ?
C58 C57 P4 124.5(5) . . ?
O20 C58 N2 126.2(7) . . ?
O20 C58 C57 127.5(7) . . ?
N2 C58 C57 106.2(6) . . ?
C60 C59 N2 119.0(8) . . ?
C60 C59 C64 120.4(8) . . ?
C64 C59 N2 120.6(8) . . ?
C59 C60 C61 120.7(9) . . ?
C60 C61 C62 118.7(10) . . ?
C63 C62 C61 119.6(9) . . ?
C62 C63 C64 122.1(10) . . ?
C63 C64 C59 118.5(10) . . ?
C66 C65 P4 118.1(7) . . ?
C70 C65 P4 123.2(7) . . ?
C70 C65 C66 118.7(8) . . ?
C67 C66 C65 120.0(10) . . ?
C66 C67 C68 120.8(11) . . ?
C69 C68 C67 119.7(10) . . ?
C68 C69 C70 120.5(11) . . ?
C65 C70 C69 120.3(9) . . ?
C72 C71 P4 116.5(6) . . ?
C72 C71 C76 117.9(8) . . ?
C76 C71 P4 125.6(6) . . ?
C71 C72 C73 120.4(8) . . ?
C72 C73 C74 121.2(9) . . ?
C75 C74 C73 118.3(8) . . ?
C76 C75 C74 120.3(9) . . ?
C75 C76 C71 121.8(9) . . ?
P5 Cu5 Cu6 118.25(6) . . ?
O9 Cu5 Cu6 86.37(17) . . ?
O9 Cu5 P5 127.3(2) . . ?
O9 Cu5 O11 112.3(3) . . ?
O11 Cu5 Cu6 84.76(15) . . ?
O11 Cu5 P5 115.54(18) . . ?
P6 Cu6 Cu5 86.12(6) . . ?
O10 Cu6 Cu5 81.23(16) . . ?
O10 Cu6 P6 126.22(18) . . ?
O10 Cu6 O13 90.6(2) . . ?
O12 Cu6 Cu5 82.70(15) . . ?
O12 Cu6 P6 129.06(16) . . ?
O12 Cu6 O10 100.9(2) . . ?
O12 Cu6 O13 80.9(2) . . ?
O13 Cu6 Cu5 159.97(14) . . ?
O13 Cu6 P6 113.24(15) . . ?
P7 Cu7 Cu8 87.38(6) . . ?
O12 Cu7 Cu8 159.02(15) . . ?
O12 Cu7 P7 112.55(16) . . ?
O13 Cu7 Cu8 81.65(14) . . ?
O13 Cu7 P7 129.51(16) . . ?
O13 Cu7 O12 80.5(2) . . ?
O13 Cu7 O15 101.5(2) . . ?
O15 Cu7 Cu8 81.87(16) . . ?
O15 Cu7 P7 125.5(2) . . ?
O15 Cu7 O12 91.0(2) . . ?
P8 Cu8 Cu7 117.35(6) . . ?
O14 Cu8 Cu7 85.58(16) . . ?
O14 Cu8 P8 119.35(18) . . ?
O16 Cu8 Cu7 86.34(18) . . ?
O16 Cu8 P8 122.9(2) . . ?
O16 Cu8 O14 113.2(3) . . ?
C85 P5 Cu5 112.5(2) . . ?
C91 P5 Cu5 120.6(3) . . ?
C91 P5 C85 104.0(4) . . ?
C91 P5 C98 105.5(3) . . ?
C98 P5 Cu5 110.0(2) . . ?
C98 P5 C85 102.7(3) . . ?
C99 P6 Cu6 123.3(2) . . ?
C107 P6 Cu6 108.4(3) . . ?
C107 P6 C99 103.8(3) . . ?
C107 P6 C113 105.5(4) . . ?
C113 P6 Cu6 112.8(3) . . ?
C113 P6 C99 101.4(3) . . ?
C119 P7 Cu7 108.9(2) . . ?
C119 P7 C125 105.6(4) . . ?
C119 P7 C132 103.0(3) . . ?
C125 P7 Cu7 111.2(3) . . ?
C125 P7 C132 101.1(3) . . ?
C132 P7 Cu7 125.2(2) . . ?
C133 P8 Cu8 110.6(2) . . ?
C133 P8 C141 102.9(3) . . ?
C133 P8 C147 104.9(3) . . ?
C141 P8 Cu8 112.1(3) . . ?
C147 P8 Cu8 119.1(3) . . ?
C147 P8 C141 105.8(4) . . ?
C77 O9 Cu5 121.6(5) . . ?
C77 O10 Cu6 124.9(5) . . ?
C79 O11 Cu5 124.5(5) . . ?
Cu6 O12 Cu7 99.3(2) . . ?
C79 O12 Cu6 124.8(5) . . ?
C79 O12 Cu7 135.8(5) . . ?
Cu7 O13 Cu6 99.3(2) . . ?
C83 O13 Cu6 135.2(5) . . ?
C83 O13 Cu7 125.5(5) . . ?
C83 O14 Cu8 123.7(5) . . ?
C81 O15 Cu7 124.1(5) . . ?
C81 O16 Cu8 122.1(6) . . ?
C97 N3 C100 110.3(6) . . ?
C97 N3 C101 123.4(6) . . ?
C100 N3 C101 126.2(6) . . ?
C131 N4 C135 125.8(6) . . ?
C134 N4 C131 110.7(6) . . ?
C134 N4 C135 123.5(6) . . ?
O9 C77 O10 125.3(7) . . ?
O9 C77 C78 117.5(7) . . ?
O10 C77 C78 117.2(7) . . ?
O11 C79 O12 122.6(8) . . ?
O11 C79 C80 119.4(7) . . ?
O12 C79 C80 118.0(7) . . ?
O15 C81 O16 125.4(8) . . ?
O15 C81 C82 118.1(8) . . ?
O16 C81 C82 116.4(8) . . ?
O13 C83 O14 122.3(7) . . ?
O13 C83 C84 119.0(7) . . ?
O14 C83 C84 118.7(7) . . ?
C86 C85 P5 116.5(6) . . ?
C86 C85 C90 118.8(7) . . ?
C90 C85 P5 124.7(6) . . ?
C85 C86 C87 119.2(8) . . ?
C88 C87 C86 121.8(9) . . ?
C87 C88 C89 119.0(8) . . ?
C88 C89 C90 120.8(9) . . ?
C89 C90 C85 120.3(8) . . ?
C92 C91 P5 122.5(6) . . ?
C96 C91 P5 117.5(7) . . ?
C96 C91 C92 119.8(8) . . ?
C93 C92 C91 119.4(9) . . ?
C94 C93 C92 120.6(11) . . ?
C93 C94 C95 120.8(9) . . ?
C94 C95 C96 120.4(9) . . ?
C91 C96 C95 119.1(9) . . ?
O21 C97 N3 126.7(6) . . ?
O21 C97 C98 126.9(6) . . ?
N3 C97 C98 106.3(6) . . ?
C97 C98 P5 124.6(5) . . ?
C99 C98 P5 126.6(5) . . ?
C99 C98 C97 108.7(6) . . ?
C98 C99 P6 126.8(6) . . ?
C98 C99 C100 107.1(6) . . ?
C100 C99 P6 126.1(5) . . ?
O22 C100 N3 124.5(7) . . ?
O22 C100 C99 128.6(7) . . ?
N3 C100 C99 106.9(6) . . ?
C102 C101 N3 119.9(7) . . ?
C102 C101 C106 122.5(7) . . ?
C106 C101 N3 117.6(7) . . ?
C101 C102 C103 117.8(8) . . ?
C104 C103 C102 121.3(8) . . ?
C103 C104 C105 119.5(8) . . ?
C106 C105 C104 120.1(8) . . ?
C105 C106 C101 118.7(8) . . ?
C108 C107 P6 124.0(8) . . ?
C108 C107 C112 119.3(9) . . ?
C112 C107 P6 116.6(7) . . ?
C109 C108 C107 120.2(13) . . ?
C110 C109 C108 120.2(12) . . ?
C111 C110 C109 120.4(10) . . ?
C110 C111 C112 120.5(13) . . ?
C111 C112 C107 119.3(11) . . ?
C114 C113 P6 123.8(7) . . ?
C114 C113 C118 119.5(8) . . ?
C118 C113 P6 116.7(7) . . ?
C113 C114 C115 119.9(9) . . ?
C116 C115 C114 120.4(10) . . ?
C115 C116 C117 120.8(10) . . ?
C116 C117 C118 120.0(9) . . ?
C117 C118 C113 119.3(9) . . ?
C120 C119 P7 123.7(6) . . ?
C124 C119 P7 116.8(6) . . ?
C124 C119 C120 119.5(7) . . ?
C119 C120 C121 119.4(9) . . ?
C122 C121 C120 120.4(9) . . ?
C123 C122 C121 121.6(9) . . ?
C122 C123 C124 118.6(9) . . ?
C119 C124 C123 120.4(8) . . ?
C126 C125 P7 117.8(6) . . ?
C126 C125 C130 118.7(8) . . ?
C130 C125 P7 123.5(6) . . ?
C127 C126 C125 121.3(9) . . ?
C128 C127 C126 119.6(9) . . ?
C127 C128 C129 120.4(9) . . ?
C130 C129 C128 119.3(10) . . ?
C125 C130 C129 120.6(9) . . ?
O23 C131 N4 125.4(7) . . ?
O23 C131 C132 128.7(7) . . ?
N4 C131 C132 105.9(6) . . ?
C131 C132 P7 126.3(5) . . ?
C133 C132 P7 126.0(5) . . ?
C133 C132 C131 107.6(6) . . ?
C132 C133 P8 126.9(5) . . ?
C132 C133 C134 107.9(6) . . ?
C134 C133 P8 125.2(5) . . ?
O24 C134 N4 125.5(6) . . ?
O24 C134 C133 127.1(6) . . ?
N4 C134 C133 107.3(6) . . ?
C136 C135 N4 118.0(7) . . ?
C140 C135 N4 121.2(7) . . ?
C140 C135 C136 120.8(7) . . ?
C137 C136 C135 118.9(8) . . ?
C136 C137 C138 120.4(8) . . ?
C139 C138 C137 120.0(8) . . ?
C138 C139 C140 120.1(9) . . ?
C135 C140 C139 119.7(8) . . ?
C142 C141 P8 124.3(6) . . ?
C142 C141 C146 119.5(7) . . ?
C146 C141 P8 116.2(6) . . ?
C141 C142 C143 120.3(9) . . ?
C144 C143 C142 120.0(9) . . ?
C143 C144 C145 120.0(8) . . ?
C144 C145 C146 119.8(9) . . ?
C141 C146 C145 120.4(8) . . ?
C148 C147 P8 123.0(6) . . ?
C148 C147 C152 120.4(8) . . ?
C152 C147 P8 116.7(6) . . ?
C147 C148 C149 119.8(8) . . ?
C150 C149 C148 118.9(9) . . ?
C149 C150 C151 121.1(9) . . ?
C152 C151 C150 120.0(8) . . ?
C151 C152 C147 119.8(8) . . ?
Cl5 C155 Cl6 110.8(16) . . ?
Cl4 C154 Cl3 112.8(10) . . ?
Cl2 C153 Cl1 110.1(14) . . ?
Cl8 C156 Cl7 111.9(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.870(11)
2 0.130(11)

####################################################################### 
# 
# 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_wyx225
_database_code_depnum_ccdc_archive 'CCDC 1847913'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H50 Cu N2 O4 P4, 2(C7 H8)'
_chemical_formula_sum            'C82 H66 Cu N2 O4 P4'
_chemical_formula_weight         1330.78
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.3583(12)
_cell_length_b                   16.3686(13)
_cell_length_c                   26.495(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6660.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15564
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      65.53
_cell_measurement_theta_min      1.66
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.7837
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2772
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 0 0.1387
-2 2 0 0.0790
-2 -2 0 0.1187
2 -2 0 0.0676
0 1 2 0.0966
0 0 -2 0.1337

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21146
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        63.682
_diffrn_reflns_theta_max         63.682
_diffrn_reflns_theta_min         3.326
_diffrn_ambient_temperature      150.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Cu Genix 3D'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Cu
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    0.916
_reflns_Friedel_fraction_max     0.916
_reflns_number_gt                7679
_reflns_number_total             10422
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 2609 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         10422
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0743P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C79-C81
 2.4 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55),
 C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68), C78(H78), C79(H79), C80(H80), C81(H81),
 C82(H82), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75)
3.b Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C69(H69A,H69B,H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75153(6) 0.35004(5) 0.18204(3) 0.0297(2) Uani 1 1 d . . . . .
P1 P 0.71430(11) 0.22499(10) 0.21738(6) 0.0297(4) Uani 1 1 d . . . . .
P2 P 0.86338(11) 0.29113(10) 0.13706(6) 0.0287(4) Uani 1 1 d . . . . .
P3 P 0.63771(11) 0.40116(10) 0.13652(6) 0.0282(4) Uani 1 1 d . . . . .
P4 P 0.78963(11) 0.47666(10) 0.20979(7) 0.0298(4) Uani 1 1 d . . . . .
O1 O 0.7526(3) 0.0194(3) 0.21393(17) 0.0386(11) Uani 1 1 d . . . . .
O2 O 0.9699(3) 0.1207(3) 0.11045(19) 0.0419(13) Uani 1 1 d . . . . .
O3 O 0.5377(3) 0.5760(3) 0.09569(19) 0.0410(12) Uani 1 1 d . . . . .
O4 O 0.7449(3) 0.6804(3) 0.20156(18) 0.0411(11) Uani 1 1 d . . . . .
N1 N 0.8701(3) 0.0491(3) 0.1608(2) 0.0307(13) Uani 1 1 d . . . . .
N2 N 0.6307(3) 0.6520(3) 0.1464(2) 0.0342(13) Uani 1 1 d . . . . .
C1 C 0.7271(4) 0.2004(4) 0.2836(2) 0.0309(15) Uani 1 1 d . . . . .
C2 C 0.7760(4) 0.2514(4) 0.3148(3) 0.0378(17) Uani 1 1 d . . . . .
H2 H 0.8058 0.2968 0.3006 0.045 Uiso 1 1 calc R . . . .
C3 C 0.7816(5) 0.2367(5) 0.3659(3) 0.0447(19) Uani 1 1 d . . . . .
H3 H 0.8149 0.2721 0.3867 0.054 Uiso 1 1 calc R . . . .
C4 C 0.7393(5) 0.1710(5) 0.3867(3) 0.0448(19) Uani 1 1 d . . . . .
H4 H 0.7425 0.1614 0.4221 0.054 Uiso 1 1 calc R . . . .
C5 C 0.6921(5) 0.1187(5) 0.3561(3) 0.0427(19) Uani 1 1 d . . . . .
H5 H 0.6637 0.0726 0.3704 0.051 Uiso 1 1 calc R . . . .
C6 C 0.6861(4) 0.1333(4) 0.3054(3) 0.0356(17) Uani 1 1 d . . . . .
H6 H 0.6535 0.0970 0.2847 0.043 Uiso 1 1 calc R . . . .
C7 C 0.6021(4) 0.1929(4) 0.2060(3) 0.0326(16) Uani 1 1 d . . . . .
C8 C 0.5361(4) 0.2265(5) 0.2346(3) 0.0368(17) Uani 1 1 d . . . . .
H8 H 0.5500 0.2642 0.2607 0.044 Uiso 1 1 calc R . . . .
C9 C 0.4501(5) 0.2058(5) 0.2259(3) 0.046(2) Uani 1 1 d . . . . .
H9 H 0.4053 0.2304 0.2454 0.056 Uiso 1 1 calc R . . . .
C10 C 0.4293(5) 0.1509(5) 0.1896(3) 0.050(2) Uani 1 1 d . . . . .
H10 H 0.3705 0.1346 0.1850 0.060 Uiso 1 1 calc R . . . .
C11 C 0.4936(5) 0.1189(5) 0.1598(4) 0.057(2) Uani 1 1 d . . . . .
H11 H 0.4785 0.0823 0.1334 0.068 Uiso 1 1 calc R . . . .
C12 C 0.5807(5) 0.1391(5) 0.1673(3) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.6247 0.1165 0.1464 0.059 Uiso 1 1 calc R . . . .
C13 C 0.7948(4) 0.0694(4) 0.1895(3) 0.0306(15) Uani 1 1 d . . . . .
C14 C 0.7826(4) 0.1565(4) 0.1834(2) 0.0279(14) Uani 1 1 d . . . . .
C15 C 0.8462(4) 0.1861(4) 0.1503(3) 0.0331(16) Uani 1 1 d . . . . .
C16 C 0.9045(4) 0.1197(4) 0.1367(3) 0.0332(16) Uani 1 1 d . . . . .
C17 C 0.9070(4) -0.0299(4) 0.1544(2) 0.0294(15) Uani 1 1 d . . . . .
C18 C 0.8560(5) -0.0982(4) 0.1519(3) 0.0393(17) Uani 1 1 d . . . . .
H18 H 0.7947 -0.0933 0.1553 0.047 Uiso 1 1 calc R . . . .
C19 C 0.8931(5) -0.1745(4) 0.1444(3) 0.048(2) Uani 1 1 d . . . . .
H19 H 0.8571 -0.2216 0.1431 0.058 Uiso 1 1 calc R . . . .
C20 C 0.9816(5) -0.1820(5) 0.1389(3) 0.051(2) Uani 1 1 d . . . . .
H20 H 1.0068 -0.2344 0.1339 0.061 Uiso 1 1 calc R . . . .
C21 C 1.0338(5) -0.1139(5) 0.1406(3) 0.0458(19) Uani 1 1 d . . . . .
H21 H 1.0949 -0.1189 0.1360 0.055 Uiso 1 1 calc R . . . .
C22 C 0.9967(4) -0.0375(4) 0.1490(3) 0.0355(17) Uani 1 1 d . . . . .
H22 H 1.0328 0.0095 0.1510 0.043 Uiso 1 1 calc R . . . .
C23 C 0.8698(4) 0.3039(4) 0.0696(3) 0.0363(17) Uani 1 1 d . . . . .
C24 C 0.8728(6) 0.2381(6) 0.0363(3) 0.059(2) Uani 1 1 d . . . . .
H24 H 0.8749 0.1840 0.0493 0.071 Uiso 1 1 calc R . . . .
C25 C 0.8728(7) 0.2504(7) -0.0161(3) 0.074(3) Uani 1 1 d . . . . .
H25 H 0.8731 0.2048 -0.0382 0.088 Uiso 1 1 calc R . . . .
C26 C 0.8725(6) 0.3278(7) -0.0354(4) 0.072(3) Uani 1 1 d . . . . .
H26 H 0.8751 0.3363 -0.0709 0.087 Uiso 1 1 calc R . . . .
C27 C 0.8683(7) 0.3926(7) -0.0034(4) 0.072(3) Uani 1 1 d . . . . .
H27 H 0.8667 0.4464 -0.0167 0.086 Uiso 1 1 calc R . . . .
C28 C 0.8663(6) 0.3812(5) 0.0489(3) 0.054(2) Uani 1 1 d . . . . .
H28 H 0.8625 0.4273 0.0705 0.065 Uiso 1 1 calc R . . . .
C29 C 0.9754(4) 0.3034(4) 0.1592(3) 0.0341(16) Uani 1 1 d . . . . .
C30 C 1.0420(5) 0.3334(4) 0.1302(3) 0.0423(18) Uani 1 1 d . . . . .
H30 H 1.0309 0.3519 0.0968 0.051 Uiso 1 1 calc R . . . .
C31 C 1.1266(5) 0.3367(5) 0.1499(4) 0.059(2) Uani 1 1 d . . . . .
H31 H 1.1727 0.3588 0.1303 0.071 Uiso 1 1 calc R . . . .
C32 C 1.1423(6) 0.3081(5) 0.1972(4) 0.058(2) Uani 1 1 d . . . . .
H32 H 1.2002 0.3075 0.2097 0.070 Uiso 1 1 calc R . . . .
C33 C 1.0763(5) 0.2802(6) 0.2268(3) 0.059(2) Uani 1 1 d . . . . .
H33 H 1.0880 0.2624 0.2602 0.071 Uiso 1 1 calc R . . . .
C34 C 0.9921(5) 0.2779(5) 0.2082(3) 0.0463(19) Uani 1 1 d . . . . .
H34 H 0.9459 0.2588 0.2289 0.056 Uiso 1 1 calc R . . . .
C35 C 0.6263(4) 0.3720(4) 0.0716(2) 0.0320(16) Uani 1 1 d . . . . .
C36 C 0.6499(5) 0.2922(5) 0.0597(3) 0.0394(17) Uani 1 1 d . . . . .
H36 H 0.6721 0.2573 0.0852 0.047 Uiso 1 1 calc R . . . .
C37 C 0.6413(5) 0.2633(5) 0.0106(3) 0.050(2) Uani 1 1 d . . . . .
H37 H 0.6590 0.2091 0.0028 0.060 Uiso 1 1 calc R . . . .
C38 C 0.6074(5) 0.3121(5) -0.0268(3) 0.044(2) Uani 1 1 d . . . . .
H38 H 0.5996 0.2914 -0.0600 0.053 Uiso 1 1 calc R . . . .
C39 C 0.5851(5) 0.3913(5) -0.0155(3) 0.0442(19) Uani 1 1 d . . . . .
H39 H 0.5632 0.4259 -0.0413 0.053 Uiso 1 1 calc R . . . .
C40 C 0.5941(5) 0.4211(4) 0.0331(3) 0.0395(18) Uani 1 1 d . . . . .
H40 H 0.5779 0.4759 0.0402 0.047 Uiso 1 1 calc R . . . .
C41 C 0.5277(4) 0.4018(4) 0.1614(3) 0.0346(16) Uani 1 1 d . . . . .
C42 C 0.4583(4) 0.3673(5) 0.1365(3) 0.0440(19) Uani 1 1 d . . . . .
H42 H 0.4670 0.3401 0.1053 0.053 Uiso 1 1 calc R . . . .
C43 C 0.3753(5) 0.3723(5) 0.1573(3) 0.055(2) Uani 1 1 d . . . . .
H43 H 0.3278 0.3479 0.1400 0.066 Uiso 1 1 calc R . . . .
C44 C 0.3606(5) 0.4115(5) 0.2019(3) 0.054(2) Uani 1 1 d . . . . .
H44 H 0.3033 0.4150 0.2151 0.065 Uiso 1 1 calc R . . . .
C45 C 0.4292(5) 0.4458(5) 0.2275(3) 0.048(2) Uani 1 1 d . . . . .
H45 H 0.4193 0.4734 0.2585 0.058 Uiso 1 1 calc R . . . .
C46 C 0.5136(5) 0.4402(4) 0.2080(3) 0.0394(17) Uani 1 1 d . . . . .
H46 H 0.5612 0.4624 0.2262 0.047 Uiso 1 1 calc R . . . .
C47 C 0.5994(4) 0.5803(4) 0.1237(3) 0.0357(17) Uani 1 1 d . . . . .
C48 C 0.6566(4) 0.5114(4) 0.1416(2) 0.0316(16) Uani 1 1 d . . . . .
C49 C 0.7155(4) 0.5417(4) 0.1735(2) 0.0310(15) Uani 1 1 d . . . . .
C50 C 0.7032(4) 0.6325(4) 0.1772(3) 0.0310(15) Uani 1 1 d . . . . .
C51 C 0.5912(4) 0.7308(4) 0.1411(3) 0.0369(17) Uani 1 1 d . . . . .
C52 C 0.5020(4) 0.7358(4) 0.1354(3) 0.0416(18) Uani 1 1 d . . . . .
H52 H 0.4674 0.6878 0.1340 0.050 Uiso 1 1 calc R . . . .
C53 C 0.4637(5) 0.8132(5) 0.1316(3) 0.052(2) Uani 1 1 d . . . . .
H53 H 0.4030 0.8176 0.1255 0.062 Uiso 1 1 calc R . . . .
C54 C 0.5124(6) 0.8817(5) 0.1365(4) 0.071(3) Uani 1 1 d . . . . .
H54 H 0.4854 0.9339 0.1353 0.085 Uiso 1 1 calc R . . . .
C55 C 0.6006(5) 0.8756(5) 0.1433(4) 0.075(3) Uani 1 1 d . . . . .
H55 H 0.6344 0.9237 0.1475 0.090 Uiso 1 1 calc R . . . .
C56 C 0.6411(5) 0.8002(5) 0.1441(3) 0.052(2) Uani 1 1 d . . . . .
H56 H 0.7027 0.7964 0.1468 0.063 Uiso 1 1 calc R . . . .
C57 C 0.8967(4) 0.5147(4) 0.1919(3) 0.0335(16) Uani 1 1 d . . . . .
C58 C 0.9101(5) 0.5605(4) 0.1486(3) 0.0400(18) Uani 1 1 d . . . . .
H58 H 0.8619 0.5761 0.1282 0.048 Uiso 1 1 calc R . . . .
C59 C 0.9943(5) 0.5838(5) 0.1348(4) 0.059(2) Uani 1 1 d . . . . .
H59 H 1.0045 0.6132 0.1045 0.071 Uiso 1 1 calc R . . . .
C60 C 1.0632(5) 0.5628(5) 0.1666(4) 0.058(2) Uani 1 1 d . . . . .
H60 H 1.1204 0.5807 0.1586 0.070 Uiso 1 1 calc R . . . .
C61 C 1.0504(5) 0.5178(5) 0.2086(3) 0.048(2) Uani 1 1 d . . . . .
H61 H 1.0984 0.5034 0.2294 0.058 Uiso 1 1 calc R . . . .
C62 C 0.9675(4) 0.4927(4) 0.2213(3) 0.0400(18) Uani 1 1 d . . . . .
H62 H 0.9589 0.4600 0.2505 0.048 Uiso 1 1 calc R . . . .
C63 C 0.7764(4) 0.5105(4) 0.2750(2) 0.0293(15) Uani 1 1 d . . . . .
C64 C 0.8182(4) 0.5794(4) 0.2945(3) 0.0362(17) Uani 1 1 d . . . . .
H64 H 0.8511 0.6136 0.2727 0.043 Uiso 1 1 calc R . . . .
C65 C 0.8118(4) 0.5980(4) 0.3451(3) 0.0379(18) Uani 1 1 d . . . . .
H65 H 0.8398 0.6453 0.3581 0.045 Uiso 1 1 calc R . . . .
C66 C 0.7651(4) 0.5485(4) 0.3767(3) 0.0398(18) Uani 1 1 d . . . . .
H66 H 0.7631 0.5600 0.4118 0.048 Uiso 1 1 calc R . . . .
C67 C 0.7210(5) 0.4820(5) 0.3578(3) 0.0441(18) Uani 1 1 d . . . . .
H67 H 0.6862 0.4496 0.3796 0.053 Uiso 1 1 calc R . . . .
C68 C 0.7270(4) 0.4620(4) 0.3070(3) 0.0354(17) Uani 1 1 d . . . . .
H68 H 0.6975 0.4153 0.2942 0.042 Uiso 1 1 calc R . . . .
C76 C 0.8728(13) 0.0013(13) 0.0019(9) 0.249(15) Uani 1 1 d . . . . .
H76A H 0.9029 0.0391 0.0247 0.373 Uiso 1 1 calc GR . . . .
H76B H 0.8895 0.0131 -0.0330 0.373 Uiso 1 1 calc GR . . . .
H76C H 0.8890 -0.0550 0.0103 0.373 Uiso 1 1 calc GR . . . .
C77 C 0.7875(11) 0.0105(7) 0.0070(7) 0.112(5) Uani 1 1 d . . . . .
C78 C 0.7350(8) 0.0186(7) 0.0469(4) 0.084(3) Uani 1 1 d . . . . .
H78 H 0.7594 0.0174 0.0799 0.101 Uiso 1 1 calc R . . . .
C79 C 0.6445(12) 0.0288(10) 0.0414(6) 0.137(6) Uani 1 1 d D . . . .
H79 H 0.6111 0.0366 0.0712 0.164 Uiso 1 1 calc R . . . .
C80 C 0.6047(12) 0.0284(9) 0.0000(10) 0.157(9) Uani 1 1 d . . . . .
H80 H 0.5431 0.0308 -0.0026 0.188 Uiso 1 1 calc R . . . .
C81 C 0.661(2) 0.0241(11) -0.0424(6) 0.156(10) Uani 1 1 d D . . . .
H81 H 0.6338 0.0264 -0.0745 0.187 Uiso 1 1 calc R . . . .
C82 C 0.7446(17) 0.0176(10) -0.0428(6) 0.141(7) Uani 1 1 d . . . . .
H82 H 0.7770 0.0175 -0.0734 0.169 Uiso 1 1 calc R . . . .
C69 C 0.5866(9) 0.7777(9) 0.0010(4) 0.120(5) Uani 1 1 d . . . . .
H69A H 0.5376 0.7401 -0.0035 0.179 Uiso 1 1 calc GR . . . .
H69B H 0.5917 0.8130 -0.0287 0.179 Uiso 1 1 calc GR . . . .
H69C H 0.5766 0.8114 0.0311 0.179 Uiso 1 1 calc GR . . . .
C70 C 0.6692(8) 0.7297(7) 0.0076(4) 0.080(3) Uani 1 1 d . . . . .
C71 C 0.6667(8) 0.6459(8) -0.0026(4) 0.083(3) Uani 1 1 d . . . . .
H71 H 0.6136 0.6215 -0.0131 0.100 Uiso 1 1 calc R . . . .
C72 C 0.7391(10) 0.5989(8) 0.0024(5) 0.102(4) Uani 1 1 d . . . . .
H72 H 0.7358 0.5422 -0.0051 0.122 Uiso 1 1 calc R . . . .
C73 C 0.8166(10) 0.6314(9) 0.0178(5) 0.103(4) Uani 1 1 d . . . . .
H73 H 0.8669 0.5980 0.0212 0.124 Uiso 1 1 calc R . . . .
C74 C 0.8200(9) 0.7132(10) 0.0281(4) 0.100(4) Uani 1 1 d . . . . .
H74 H 0.8732 0.7367 0.0391 0.120 Uiso 1 1 calc R . . . .
C75 C 0.7470(9) 0.7623(7) 0.0228(4) 0.087(3) Uani 1 1 d . . . . .
H75 H 0.7511 0.8191 0.0297 0.104 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.3224(19) . ?
Cu1 P2 2.3024(19) . ?
Cu1 P3 2.2826(19) . ?
Cu1 P4 2.2758(19) . ?
P1 C1 1.810(7) . ?
P1 C7 1.826(7) . ?
P1 C14 1.780(6) . ?
P2 C15 1.775(7) . ?
P2 C23 1.802(7) . ?
P2 C29 1.829(7) . ?
P3 C35 1.793(7) . ?
P3 C41 1.814(7) . ?
P3 C48 1.832(7) . ?
P4 C49 1.832(7) . ?
P4 C57 1.821(7) . ?
P4 C63 1.826(7) . ?
O1 C13 1.227(7) . ?
O2 C16 1.222(8) . ?
O3 C47 1.204(8) . ?
O4 C50 1.201(8) . ?
N1 C13 1.423(8) . ?
N1 C16 1.422(8) . ?
N1 C17 1.421(8) . ?
N2 C47 1.403(9) . ?
N2 C50 1.417(8) . ?
N2 C51 1.432(9) . ?
C1 C2 1.394(9) . ?
C1 C6 1.392(9) . ?
C2 C3 1.379(10) . ?
C3 C4 1.373(10) . ?
C4 C5 1.385(10) . ?
C5 C6 1.369(10) . ?
C7 C8 1.379(9) . ?
C7 C12 1.391(10) . ?
C8 C9 1.383(10) . ?
C9 C10 1.353(11) . ?
C10 C11 1.370(11) . ?
C11 C12 1.392(10) . ?
C13 C14 1.448(9) . ?
C14 C15 1.397(9) . ?
C15 C16 1.453(9) . ?
C17 C18 1.366(9) . ?
C17 C22 1.392(9) . ?
C18 C19 1.387(10) . ?
C19 C20 1.373(10) . ?
C20 C21 1.374(11) . ?
C21 C22 1.391(10) . ?
C23 C24 1.394(11) . ?
C23 C28 1.379(10) . ?
C24 C25 1.403(11) . ?
C25 C26 1.367(14) . ?
C26 C27 1.360(14) . ?
C27 C28 1.398(12) . ?
C29 C30 1.371(10) . ?
C29 C34 1.388(10) . ?
C30 C31 1.401(11) . ?
C31 C32 1.358(12) . ?
C32 C33 1.360(12) . ?
C33 C34 1.384(10) . ?
C35 C36 1.392(10) . ?
C35 C40 1.391(10) . ?
C36 C37 1.390(10) . ?
C37 C38 1.375(11) . ?
C38 C39 1.373(11) . ?
C39 C40 1.383(10) . ?
C41 C42 1.374(10) . ?
C41 C46 1.401(10) . ?
C42 C43 1.390(10) . ?
C43 C44 1.363(11) . ?
C44 C45 1.373(11) . ?
C45 C46 1.398(10) . ?
C47 C48 1.508(9) . ?
C48 C49 1.334(9) . ?
C49 C50 1.502(9) . ?
C51 C52 1.380(9) . ?
C51 C56 1.373(10) . ?
C52 C53 1.399(10) . ?
C53 C54 1.355(11) . ?
C54 C55 1.371(12) . ?
C55 C56 1.382(11) . ?
C57 C58 1.387(10) . ?
C57 C62 1.384(9) . ?
C58 C59 1.397(10) . ?
C59 C60 1.397(12) . ?
C60 C61 1.349(12) . ?
C61 C62 1.380(10) . ?
C63 C64 1.396(9) . ?
C63 C68 1.386(9) . ?
C64 C65 1.379(9) . ?
C65 C66 1.368(10) . ?
C66 C67 1.376(10) . ?
C67 C68 1.388(10) . ?
C76 C77 1.33(2) . ?
C77 C78 1.336(16) . ?
C77 C82 1.48(2) . ?
C78 C79 1.408(19) . ?
C79 C80 1.254(19) . ?
C80 C81 1.42(2) . ?
C81 C82 1.29(3) . ?
C69 C70 1.502(15) . ?
C70 C71 1.399(16) . ?
C70 C75 1.369(15) . ?
C71 C72 1.359(16) . ?
C72 C73 1.366(17) . ?
C73 C74 1.368(18) . ?
C74 C75 1.386(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 91.33(7) . . ?
P3 Cu1 P1 110.34(7) . . ?
P3 Cu1 P2 116.84(7) . . ?
P4 Cu1 P1 137.37(7) . . ?
P4 Cu1 P2 110.90(7) . . ?
P4 Cu1 P3 91.93(7) . . ?
C1 P1 Cu1 124.0(2) . . ?
C1 P1 C7 101.4(3) . . ?
C7 P1 Cu1 114.8(2) . . ?
C14 P1 Cu1 101.9(2) . . ?
C14 P1 C1 106.7(3) . . ?
C14 P1 C7 106.9(3) . . ?
C15 P2 Cu1 101.1(2) . . ?
C15 P2 C23 108.5(3) . . ?
C15 P2 C29 100.6(3) . . ?
C23 P2 Cu1 120.4(2) . . ?
C23 P2 C29 104.7(3) . . ?
C29 P2 Cu1 119.4(2) . . ?
C35 P3 Cu1 118.9(2) . . ?
C35 P3 C41 105.0(3) . . ?
C35 P3 C48 110.3(3) . . ?
C41 P3 Cu1 121.6(2) . . ?
C41 P3 C48 96.6(3) . . ?
C48 P3 Cu1 101.6(2) . . ?
C49 P4 Cu1 101.5(2) . . ?
C57 P4 Cu1 117.4(2) . . ?
C57 P4 C49 103.1(3) . . ?
C57 P4 C63 104.1(3) . . ?
C63 P4 Cu1 123.6(2) . . ?
C63 P4 C49 104.6(3) . . ?
C16 N1 C13 110.6(5) . . ?
C17 N1 C13 126.8(5) . . ?
C17 N1 C16 122.5(5) . . ?
C47 N2 C50 109.2(5) . . ?
C47 N2 C51 124.4(5) . . ?
C50 N2 C51 126.3(5) . . ?
C2 C1 P1 120.0(5) . . ?
C6 C1 P1 121.9(5) . . ?
C6 C1 C2 118.1(6) . . ?
C3 C2 C1 120.7(7) . . ?
C4 C3 C2 120.2(7) . . ?
C3 C4 C5 119.8(7) . . ?
C6 C5 C4 120.2(7) . . ?
C5 C6 C1 121.0(7) . . ?
C8 C7 P1 119.2(5) . . ?
C8 C7 C12 118.9(6) . . ?
C12 C7 P1 121.8(5) . . ?
C7 C8 C9 120.8(7) . . ?
C10 C9 C8 120.5(7) . . ?
C9 C10 C11 119.5(7) . . ?
C10 C11 C12 121.3(8) . . ?
C7 C12 C11 118.9(7) . . ?
O1 C13 N1 123.7(6) . . ?
O1 C13 C14 130.4(6) . . ?
N1 C13 C14 105.9(5) . . ?
C13 C14 P1 129.7(5) . . ?
C15 C14 P1 120.7(5) . . ?
C15 C14 C13 108.7(5) . . ?
C14 C15 P2 124.3(5) . . ?
C14 C15 C16 109.1(6) . . ?
C16 C15 P2 125.7(5) . . ?
O2 C16 N1 124.9(6) . . ?
O2 C16 C15 129.6(6) . . ?
N1 C16 C15 105.5(6) . . ?
C18 C17 N1 121.5(6) . . ?
C18 C17 C22 119.2(6) . . ?
C22 C17 N1 119.3(6) . . ?
C17 C18 C19 120.6(7) . . ?
C20 C19 C18 120.2(7) . . ?
C19 C20 C21 120.1(7) . . ?
C20 C21 C22 119.7(7) . . ?
C21 C22 C17 120.2(7) . . ?
C24 C23 P2 122.6(6) . . ?
C28 C23 P2 119.9(6) . . ?
C28 C23 C24 117.3(7) . . ?
C23 C24 C25 121.0(8) . . ?
C26 C25 C24 120.3(9) . . ?
C27 C26 C25 119.2(9) . . ?
C26 C27 C28 121.1(9) . . ?
C23 C28 C27 121.0(8) . . ?
C30 C29 P2 124.2(6) . . ?
C30 C29 C34 119.6(7) . . ?
C34 C29 P2 116.1(5) . . ?
C29 C30 C31 119.8(8) . . ?
C32 C31 C30 119.7(8) . . ?
C31 C32 C33 121.0(8) . . ?
C32 C33 C34 120.0(8) . . ?
C33 C34 C29 119.8(8) . . ?
C36 C35 P3 116.3(5) . . ?
C40 C35 P3 125.9(5) . . ?
C40 C35 C36 117.8(6) . . ?
C37 C36 C35 120.6(7) . . ?
C38 C37 C36 120.7(7) . . ?
C39 C38 C37 119.1(7) . . ?
C38 C39 C40 120.7(7) . . ?
C39 C40 C35 121.0(7) . . ?
C42 C41 P3 123.1(6) . . ?
C42 C41 C46 119.1(6) . . ?
C46 C41 P3 117.8(5) . . ?
C41 C42 C43 119.8(7) . . ?
C44 C43 C42 121.5(8) . . ?
C43 C44 C45 119.6(7) . . ?
C44 C45 C46 120.1(7) . . ?
C45 C46 C41 119.9(7) . . ?
O3 C47 N2 125.6(6) . . ?
O3 C47 C48 127.5(6) . . ?
N2 C47 C48 106.9(6) . . ?
C47 C48 P3 128.4(5) . . ?
C49 C48 P3 121.4(5) . . ?
C49 C48 C47 108.4(6) . . ?
C48 C49 P4 122.5(5) . . ?
C48 C49 C50 109.0(6) . . ?
C50 C49 P4 128.3(5) . . ?
O4 C50 N2 125.7(6) . . ?
O4 C50 C49 127.9(6) . . ?
N2 C50 C49 106.4(6) . . ?
C52 C51 N2 119.0(6) . . ?
C56 C51 N2 120.2(6) . . ?
C56 C51 C52 120.7(7) . . ?
C51 C52 C53 118.6(7) . . ?
C54 C53 C52 120.7(7) . . ?
C53 C54 C55 119.8(8) . . ?
C54 C55 C56 120.9(8) . . ?
C51 C56 C55 119.1(7) . . ?
C58 C57 P4 122.2(5) . . ?
C62 C57 P4 118.3(6) . . ?
C62 C57 C58 119.3(6) . . ?
C57 C58 C59 120.0(7) . . ?
C60 C59 C58 118.5(8) . . ?
C61 C60 C59 121.5(7) . . ?
C60 C61 C62 119.8(8) . . ?
C61 C62 C57 120.8(8) . . ?
C64 C63 P4 122.9(5) . . ?
C68 C63 P4 117.7(5) . . ?
C68 C63 C64 119.3(6) . . ?
C65 C64 C63 120.3(7) . . ?
C66 C65 C64 120.1(7) . . ?
C65 C66 C67 120.2(7) . . ?
C66 C67 C68 120.5(7) . . ?
C63 C68 C67 119.5(6) . . ?
C76 C77 C78 133(2) . . ?
C76 C77 C82 110.9(19) . . ?
C78 C77 C82 115.5(15) . . ?
C77 C78 C79 121.6(13) . . ?
C80 C79 C78 124.9(18) . . ?
C79 C80 C81 113.1(19) . . ?
C82 C81 C80 128(2) . . ?
C81 C82 C77 116.2(19) . . ?
C71 C70 C69 117.9(12) . . ?
C75 C70 C69 124.6(12) . . ?
C75 C70 C71 117.6(11) . . ?
C72 C71 C70 120.9(12) . . ?
C71 C72 C73 121.4(12) . . ?
C72 C73 C74 118.2(13) . . ?
C73 C74 C75 121.2(12) . . ?
C70 C75 C74 120.6(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wyx225_repeat
_database_code_depnum_ccdc_archive 'CCDC 1847914'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H50 Cu N2 O4 P4, C7 H8'
_chemical_formula_sum            'C75 H58 Cu N2 O4 P4'
_chemical_formula_weight         1238.65
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2383(5)
_cell_length_b                   15.6851(7)
_cell_length_c                   17.5534(10)
_cell_angle_alpha                84.797(4)
_cell_angle_beta                 79.338(4)
_cell_angle_gamma                84.311(4)
_cell_volume                     3017.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19217
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.9510
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1286
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 4 1 0.0289
-2 -2 -1 0.0358
1 -1 -4 0.0020
3 4 4 0.0344
-1 1 4 0.0020
-1 -4 -2 0.0231

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25887
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.840
_diffrn_reflns_theta_min         2.175
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8370
_reflns_number_total             12702
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         12702
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1387
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C75B-C70B = C71B-C70B = C72B-C71B = C73B-C72B = C74B-C73B = C75B-C74B
 1.39 with sigma of 0.01
 C70A-C69A = C70B-C69B
 1.54 with sigma of 0.02
 C71A-C70A = C72A-C71A = C73A-C72A = C74A-C73A = C75A-C74A = C75A-C70A
 1.39 with sigma of 0.01
3. Others
 Fixed Sof: C69A(0.5) H69A(0.5) H69B(0.5) H69C(0.5) C70A(0.5) C71A(0.5)
 H71A(0.5) C72A(0.5) H72A(0.5) C73A(0.5) H73A(0.5) C74A(0.5) H74A(0.5)
 C75A(0.5) H75A(0.5) C69B(0.5) H69D(0.5) H69E(0.5) H69F(0.5) C70B(0.5)
 C71B(0.5) H71B(0.5) C72B(0.5) H72B(0.5) C73B(0.5) H73B(0.5) C74B(0.5)
 H74B(0.5) C75B(0.5) H75B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C2AA(H2AA), C2BA(H2BA), C3(H3), C3AA(H3AA), C4(H4), C5(H5),
 C5AA(H5AA), C6(H6), C7AA(H7AA), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62),
 C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C71A(H71A), C72A(H72A),
 C73A(H73A), C74A(H74A), C75A(H75A), C71B(H71B), C72B(H72B), C73B(H73B),
 C74B(H74B), C75B(H75B)
4.b Idealised Me refined as rotating group:
 C69A(H69A,H69B,H69C), C69B(H69D,H69E,H69F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.85022(3) 0.24764(2) 0.21891(2) 0.02487(11) Uani 1 1 d . . . . .
P1 P 0.82879(7) 0.35738(5) 0.30085(5) 0.02753(18) Uani 1 1 d . . . . .
P2 P 0.78809(7) 0.15103(5) 0.32061(5) 0.02346(17) Uani 1 1 d . . . . .
P3 P 0.79141(7) 0.28749(5) 0.10089(5) 0.02917(19) Uani 1 1 d . . . . .
P4 P 1.04373(7) 0.20347(5) 0.15767(5) 0.02658(18) Uani 1 1 d . . . . .
O1 O 0.7833(3) 0.40189(15) 0.49582(15) 0.0473(7) Uani 1 1 d . . . . .
O2 O 0.7166(2) 0.11639(14) 0.51553(13) 0.0351(5) Uani 1 1 d . . . . .
O3 O 0.8779(2) 0.29649(19) -0.09474(15) 0.0469(7) Uani 1 1 d . . . . .
O4 O 1.2360(2) 0.19244(19) -0.01718(15) 0.0477(7) Uani 1 1 d . . . . .
N1 N 0.7416(3) 0.25984(17) 0.52628(16) 0.0316(6) Uani 1 1 d . . . . .
N2 N 1.0722(2) 0.24302(19) -0.07641(16) 0.0337(6) Uani 1 1 d . . . . .
C1 C 0.6973(3) 0.4365(2) 0.3056(2) 0.0331(7) Uani 1 1 d . . . . .
C1AA C 1.1711(3) 0.2470(2) 0.1856(2) 0.0307(7) Uani 1 1 d . . . . .
C2 C 0.7089(4) 0.5220(2) 0.2808(3) 0.0584(12) Uani 1 1 d . . . . .
H2 H 0.7871 0.5415 0.2619 0.070 Uiso 1 1 calc R . . . .
C2AA C 1.2588(4) 0.2913(3) 0.2893(3) 0.0489(10) Uani 1 1 d . . . . .
H2AA H 1.2544 0.2982 0.3430 0.059 Uiso 1 1 calc R . . . .
C2BA C 1.2727(4) 0.2711(3) 0.1332(3) 0.0564(11) Uani 1 1 d . . . . .
H2BA H 1.2795 0.2633 0.0794 0.068 Uiso 1 1 calc R . . . .
C3 C 0.6064(4) 0.5790(3) 0.2836(4) 0.0824(19) Uani 1 1 d . . . . .
H3 H 0.6144 0.6376 0.2661 0.099 Uiso 1 1 calc R . . . .
C3AA C 1.1657(3) 0.2564(2) 0.2642(2) 0.0361(8) Uani 1 1 d . . . . .
H3AA H 1.0978 0.2387 0.3010 0.043 Uiso 1 1 calc R . . . .
C4 C 0.4942(4) 0.5518(3) 0.3113(4) 0.0682(14) Uani 1 1 d . . . . .
H4 H 0.4245 0.5918 0.3143 0.082 Uiso 1 1 calc R . . . .
C5 C 0.4816(4) 0.4679(3) 0.3347(3) 0.0618(13) Uani 1 1 d . . . . .
H5 H 0.4031 0.4490 0.3536 0.074 Uiso 1 1 calc R . . . .
C5AA C 1.3629(4) 0.3061(4) 0.1595(3) 0.0748(16) Uani 1 1 d . . . . .
H5AA H 1.4313 0.3239 0.1233 0.090 Uiso 1 1 calc R . . . .
C6 C 0.5836(3) 0.4096(3) 0.3309(3) 0.0490(10) Uani 1 1 d . . . . .
H6 H 0.5743 0.3506 0.3461 0.059 Uiso 1 1 calc R . . . .
C7 C 0.9568(3) 0.4220(2) 0.2933(2) 0.0353(8) Uani 1 1 d . . . . .
C7AA C 1.3568(4) 0.3160(3) 0.2366(3) 0.0594(12) Uani 1 1 d . . . . .
H7AA H 1.4208 0.3400 0.2536 0.071 Uiso 1 1 calc R . . . .
C8 C 1.0181(3) 0.4425(2) 0.2185(2) 0.0437(9) Uani 1 1 d . . . . .
H8 H 0.9910 0.4237 0.1752 0.052 Uiso 1 1 calc R . . . .
C9 C 1.1182(4) 0.4900(3) 0.2065(3) 0.0566(12) Uani 1 1 d . . . . .
H9 H 1.1586 0.5047 0.1552 0.068 Uiso 1 1 calc R . . . .
C10 C 1.1583(4) 0.5154(3) 0.2691(3) 0.0602(13) Uani 1 1 d . . . . .
H10 H 1.2283 0.5467 0.2611 0.072 Uiso 1 1 calc R . . . .
C11 C 1.0992(4) 0.4966(3) 0.3428(3) 0.0613(13) Uani 1 1 d . . . . .
H11 H 1.1278 0.5156 0.3855 0.074 Uiso 1 1 calc R . . . .
C12 C 0.9979(4) 0.4501(3) 0.3561(3) 0.0502(10) Uani 1 1 d . . . . .
H12 H 0.9568 0.4375 0.4077 0.060 Uiso 1 1 calc R . . . .
C13 C 0.7760(3) 0.3312(2) 0.4751(2) 0.0337(7) Uani 1 1 d . . . . .
C14 C 0.7987(3) 0.3001(2) 0.39554(19) 0.0292(7) Uani 1 1 d . . . . .
C15 C 0.7751(3) 0.21464(19) 0.40269(18) 0.0250(6) Uani 1 1 d . . . . .
C16 C 0.7405(3) 0.1866(2) 0.48502(19) 0.0289(7) Uani 1 1 d . . . . .
C17 C 0.7188(3) 0.2583(2) 0.6091(2) 0.0331(7) Uani 1 1 d . . . . .
C18 C 0.8041(3) 0.2841(2) 0.6476(2) 0.0391(8) Uani 1 1 d . . . . .
H18 H 0.8763 0.3062 0.6193 0.047 Uiso 1 1 calc R . . . .
C19 C 0.7833(4) 0.2774(2) 0.7274(2) 0.0467(10) Uani 1 1 d . . . . .
H19 H 0.8423 0.2945 0.7541 0.056 Uiso 1 1 calc R . . . .
C20 C 0.6797(4) 0.2468(3) 0.7691(2) 0.0516(11) Uani 1 1 d . . . . .
H20 H 0.6662 0.2431 0.8243 0.062 Uiso 1 1 calc R . . . .
C21 C 0.5946(4) 0.2214(2) 0.7306(2) 0.0487(10) Uani 1 1 d . . . . .
H21 H 0.5223 0.1999 0.7594 0.058 Uiso 1 1 calc R . . . .
C22 C 0.6134(3) 0.2268(2) 0.6510(2) 0.0382(8) Uani 1 1 d . . . . .
H22 H 0.5545 0.2090 0.6247 0.046 Uiso 1 1 calc R . . . .
C23 C 0.9015(3) 0.06451(19) 0.33879(19) 0.0268(7) Uani 1 1 d . . . . .
C24 C 0.9839(3) 0.0736(2) 0.3873(2) 0.0385(8) Uani 1 1 d . . . . .
H24 H 0.9774 0.1239 0.4146 0.046 Uiso 1 1 calc R . . . .
C25 C 1.0753(3) 0.0091(3) 0.3958(3) 0.0489(10) Uani 1 1 d . . . . .
H25 H 1.1310 0.0152 0.4292 0.059 Uiso 1 1 calc R . . . .
C26 C 1.0855(4) -0.0634(3) 0.3559(3) 0.0506(10) Uani 1 1 d . . . . .
H26 H 1.1493 -0.1069 0.3610 0.061 Uiso 1 1 calc R . . . .
C27 C 1.0036(4) -0.0734(2) 0.3084(3) 0.0506(10) Uani 1 1 d . . . . .
H27 H 1.0098 -0.1243 0.2818 0.061 Uiso 1 1 calc R . . . .
C28 C 0.9127(3) -0.0095(2) 0.2996(2) 0.0388(8) Uani 1 1 d . . . . .
H28 H 0.8572 -0.0162 0.2662 0.047 Uiso 1 1 calc R . . . .
C35 C 0.7469(3) 0.4007(2) 0.0794(2) 0.0394(8) Uani 1 1 d . . . . .
C36 C 0.8267(5) 0.4563(3) 0.0371(3) 0.0768(16) Uani 1 1 d . . . . .
H36 H 0.9061 0.4348 0.0143 0.092 Uiso 1 1 calc R . . . .
C37 C 0.7920(7) 0.5426(3) 0.0278(4) 0.106(3) Uani 1 1 d . . . . .
H37 H 0.8492 0.5803 0.0006 0.128 Uiso 1 1 calc R . . . .
C38 C 0.6791(7) 0.5745(4) 0.0563(4) 0.101(2) Uani 1 1 d . . . . .
H38 H 0.6559 0.6339 0.0470 0.121 Uiso 1 1 calc R . . . .
C39 C 0.5976(5) 0.5222(3) 0.0985(4) 0.0863(18) Uani 1 1 d . . . . .
H39 H 0.5174 0.5448 0.1185 0.104 Uiso 1 1 calc R . . . .
C40 C 0.6326(4) 0.4346(3) 0.1122(3) 0.0612(12) Uani 1 1 d . . . . .
H40 H 0.5776 0.3985 0.1443 0.073 Uiso 1 1 calc R . . . .
C41 C 0.6842(3) 0.2284(2) 0.0643(2) 0.0367(8) Uani 1 1 d . . . . .
C42 C 0.6684(4) 0.1459(3) 0.0967(2) 0.0480(9) Uani 1 1 d . . . . .
H42 H 0.7145 0.1219 0.1349 0.058 Uiso 1 1 calc R . . . .
C43 C 0.5854(5) 0.0973(3) 0.0740(3) 0.0681(13) Uani 1 1 d . . . . .
H43 H 0.5748 0.0407 0.0970 0.082 Uiso 1 1 calc R . . . .
C44 C 0.5195(4) 0.1309(4) 0.0189(3) 0.0665(13) Uani 1 1 d . . . . .
H44 H 0.4620 0.0982 0.0040 0.080 Uiso 1 1 calc R . . . .
C45 C 0.5367(4) 0.2122(3) -0.0149(3) 0.0577(12) Uani 1 1 d . . . . .
H45 H 0.4909 0.2352 -0.0535 0.069 Uiso 1 1 calc R . . . .
C46 C 0.6194(3) 0.2611(3) 0.0063(2) 0.0453(9) Uani 1 1 d . . . . .
H46 H 0.6319 0.3166 -0.0186 0.054 Uiso 1 1 calc R . . . .
C47 C 0.9501(3) 0.2726(2) -0.0515(2) 0.0320(7) Uani 1 1 d . . . . .
C48 C 0.9316(3) 0.2685(2) 0.03353(19) 0.0279(7) Uani 1 1 d . . . . .
C49 C 1.0380(3) 0.2384(2) 0.05745(19) 0.0311(7) Uani 1 1 d . . . . .
C50 C 1.1300(3) 0.2209(2) -0.01195(19) 0.0325(7) Uani 1 1 d . . . . .
C51 C 1.1301(3) 0.2340(3) -0.1548(2) 0.0389(8) Uani 1 1 d . . . . .
C52 C 1.2121(4) 0.1630(3) -0.1727(3) 0.0526(10) Uani 1 1 d . . . . .
H52 H 1.2289 0.1200 -0.1335 0.063 Uiso 1 1 calc R . . . .
C53 C 1.2692(4) 0.1573(4) -0.2503(3) 0.0645(14) Uani 1 1 d . . . . .
H53 H 1.3288 0.1112 -0.2636 0.077 Uiso 1 1 calc R . . . .
C54 C 1.2406(5) 0.2163(4) -0.3067(3) 0.0761(16) Uani 1 1 d . . . . .
H54 H 1.2777 0.2104 -0.3593 0.091 Uiso 1 1 calc R . . . .
C55 C 1.1605(5) 0.2823(4) -0.2879(3) 0.0670(14) Uani 1 1 d . . . . .
H55 H 1.1413 0.3232 -0.3281 0.080 Uiso 1 1 calc R . . . .
C56 C 1.1041(4) 0.2942(3) -0.2126(2) 0.0495(10) Uani 1 1 d . . . . .
H56 H 1.0485 0.3429 -0.2009 0.059 Uiso 1 1 calc R . . . .
C57 C 1.0949(3) 0.0905(2) 0.1437(2) 0.0326(7) Uani 1 1 d . . . . .
C58 C 1.0244(3) 0.0431(2) 0.1088(2) 0.0428(9) Uani 1 1 d . . . . .
H58 H 0.9499 0.0686 0.0958 0.051 Uiso 1 1 calc R . . . .
C59 C 1.0624(4) -0.0409(3) 0.0930(3) 0.0539(11) Uani 1 1 d . . . . .
H59 H 1.0144 -0.0730 0.0688 0.065 Uiso 1 1 calc R . . . .
C60 C 1.1691(4) -0.0778(3) 0.1122(3) 0.0639(13) Uani 1 1 d . . . . .
H60 H 1.1961 -0.1351 0.1002 0.077 Uiso 1 1 calc R . . . .
C61 C 1.2375(4) -0.0326(3) 0.1486(3) 0.0688(14) Uani 1 1 d . . . . .
H61 H 1.3101 -0.0594 0.1635 0.083 Uiso 1 1 calc R . . . .
C62 C 1.2016(4) 0.0515(2) 0.1637(3) 0.0497(10) Uani 1 1 d . . . . .
H62 H 1.2504 0.0829 0.1879 0.060 Uiso 1 1 calc R . . . .
C63 C 0.6471(3) 0.09916(19) 0.33492(19) 0.0268(6) Uani 1 1 d . . . . .
C64 C 0.6240(3) 0.0265(2) 0.3864(2) 0.0337(7) Uani 1 1 d . . . . .
H64 H 0.6821 0.0038 0.4175 0.040 Uiso 1 1 calc R . . . .
C65 C 0.5179(3) -0.0120(2) 0.3921(2) 0.0420(9) Uani 1 1 d . . . . .
H65 H 0.5024 -0.0609 0.4273 0.050 Uiso 1 1 calc R . . . .
C66 C 0.4335(3) 0.0206(3) 0.3463(3) 0.0516(10) Uani 1 1 d . . . . .
H66 H 0.3614 -0.0073 0.3489 0.062 Uiso 1 1 calc R . . . .
C67 C 0.4532(3) 0.0921(3) 0.2979(3) 0.0548(11) Uani 1 1 d . . . . .
H67 H 0.3932 0.1154 0.2683 0.066 Uiso 1 1 calc R . . . .
C68 C 0.5607(3) 0.1318(2) 0.2910(2) 0.0396(8) Uani 1 1 d . . . . .
H68 H 0.5745 0.1812 0.2562 0.048 Uiso 1 1 calc R . . . .
C69A C 1.1035(14) 0.2223(12) 0.4959(11) 0.127(6) Uiso 0.5 1 d D . P A 1
H69A H 1.0636 0.2057 0.5489 0.191 Uiso 0.5 1 calc GR . P A 1
H69B H 1.1328 0.1706 0.4683 0.191 Uiso 0.5 1 calc GR . P A 1
H69C H 1.0453 0.2575 0.4685 0.191 Uiso 0.5 1 calc GR . P A 1
C70A C 1.2073(9) 0.2722(6) 0.4988(6) 0.069(3) Uiso 0.5 1 d D . P A 1
C71A C 1.2211(8) 0.3595(5) 0.5125(6) 0.049(2) Uiso 0.5 1 d D . P A 1
H71A H 1.1508 0.3988 0.5146 0.059 Uiso 0.5 1 calc R . P A 1
C72A C 1.3237(8) 0.3909(7) 0.5225(7) 0.078(3) Uiso 0.5 1 d D . P A 1
H72A H 1.3267 0.4471 0.5378 0.094 Uiso 0.5 1 calc R . P A 1
C73A C 1.4251(10) 0.3322(6) 0.5081(7) 0.074(3) Uiso 0.5 1 d D . P A 1
H73A H 1.5011 0.3504 0.5134 0.088 Uiso 0.5 1 calc R . P A 1
C74A C 1.4241(12) 0.2500(8) 0.4868(10) 0.074(4) Uiso 0.5 1 d D . P A 1
H74A H 1.4979 0.2150 0.4744 0.089 Uiso 0.5 1 calc R . P A 1
C75A C 1.3168(8) 0.2201(8) 0.4838(7) 0.067(3) Uiso 0.5 1 d D . P A 1
H75A H 1.3152 0.1626 0.4714 0.081 Uiso 0.5 1 calc R . P A 1
C69B C 1.415(3) 0.397(2) 0.517(2) 0.275(16) Uiso 0.5 1 d D . P B 2
H69D H 1.4317 0.3860 0.5701 0.412 Uiso 0.5 1 calc GR . P B 2
H69E H 1.3826 0.4572 0.5096 0.412 Uiso 0.5 1 calc GR . P B 2
H69F H 1.4911 0.3874 0.4799 0.412 Uiso 0.5 1 calc GR . P B 2
C70B C 1.3244(10) 0.3382(9) 0.5040(8) 0.090(4) Uiso 0.5 1 d D . P B 2
C71B C 1.3958(15) 0.2629(9) 0.4872(12) 0.096(7) Uiso 0.5 1 d D . P B 2
H71B H 1.4814 0.2611 0.4833 0.116 Uiso 0.5 1 calc R . P B 2
C72B C 1.3436(13) 0.1915(11) 0.4764(11) 0.110(6) Uiso 0.5 1 d D . P B 2
H72B H 1.3892 0.1398 0.4609 0.132 Uiso 0.5 1 calc R . P B 2
C73B C 1.2184(13) 0.2012(11) 0.4901(10) 0.119(5) Uiso 0.5 1 d D . P B 2
H73B H 1.1842 0.1476 0.4942 0.143 Uiso 0.5 1 calc R . P B 2
C74B C 1.1290(16) 0.2698(10) 0.4995(13) 0.147(7) Uiso 0.5 1 d D . P B 2
H74B H 1.0443 0.2716 0.4991 0.176 Uiso 0.5 1 calc R . P B 2
C75B C 1.1973(10) 0.3333(11) 0.5095(9) 0.085(4) Uiso 0.5 1 d D . P B 2
H75B H 1.1505 0.3853 0.5230 0.102 Uiso 0.5 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.3083(9) . ?
Cu1 P2 2.2866(9) . ?
Cu1 P3 2.3041(9) . ?
Cu1 P4 2.3101(9) . ?
P1 C1 1.828(3) . ?
P1 C7 1.819(3) . ?
P1 C14 1.807(3) . ?
P2 C15 1.802(3) . ?
P2 C23 1.816(3) . ?
P2 C63 1.819(3) . ?
P3 C35 1.822(4) . ?
P3 C41 1.828(4) . ?
P3 C48 1.802(3) . ?
P4 C1AA 1.809(3) . ?
P4 C49 1.805(3) . ?
P4 C57 1.832(3) . ?
O1 C13 1.213(4) . ?
O2 C16 1.213(4) . ?
O3 C47 1.222(4) . ?
O4 C50 1.219(4) . ?
N1 C13 1.409(4) . ?
N1 C16 1.414(4) . ?
N1 C17 1.428(4) . ?
N2 C47 1.407(4) . ?
N2 C50 1.407(4) . ?
N2 C51 1.423(4) . ?
C1 C2 1.384(5) . ?
C1 C6 1.368(5) . ?
C1AA C2BA 1.388(5) . ?
C1AA C3AA 1.391(5) . ?
C2 C3 1.383(6) . ?
C2AA C3AA 1.383(5) . ?
C2AA C7AA 1.364(6) . ?
C2BA C5AA 1.368(6) . ?
C3 C4 1.360(7) . ?
C4 C5 1.356(6) . ?
C5 C6 1.389(5) . ?
C5AA C7AA 1.364(7) . ?
C7 C8 1.390(5) . ?
C7 C12 1.393(5) . ?
C8 C9 1.383(5) . ?
C9 C10 1.368(7) . ?
C10 C11 1.360(7) . ?
C11 C12 1.385(6) . ?
C13 C14 1.490(5) . ?
C14 C15 1.383(4) . ?
C15 C16 1.464(5) . ?
C17 C18 1.381(5) . ?
C17 C22 1.383(5) . ?
C18 C19 1.373(6) . ?
C19 C20 1.361(6) . ?
C20 C21 1.376(6) . ?
C21 C22 1.370(5) . ?
C23 C24 1.394(5) . ?
C23 C28 1.386(5) . ?
C24 C25 1.386(5) . ?
C25 C26 1.374(6) . ?
C26 C27 1.380(6) . ?
C27 C28 1.379(5) . ?
C35 C36 1.381(6) . ?
C35 C40 1.382(5) . ?
C36 C37 1.374(7) . ?
C37 C38 1.340(8) . ?
C38 C39 1.360(8) . ?
C39 C40 1.403(6) . ?
C41 C42 1.380(5) . ?
C41 C46 1.390(5) . ?
C42 C43 1.392(6) . ?
C43 C44 1.362(7) . ?
C44 C45 1.373(7) . ?
C45 C46 1.383(6) . ?
C47 C48 1.464(5) . ?
C48 C49 1.367(4) . ?
C49 C50 1.472(5) . ?
C51 C52 1.394(6) . ?
C51 C56 1.372(6) . ?
C52 C53 1.401(6) . ?
C53 C54 1.353(8) . ?
C54 C55 1.326(8) . ?
C55 C56 1.377(6) . ?
C57 C58 1.391(5) . ?
C57 C62 1.380(5) . ?
C58 C59 1.381(5) . ?
C59 C60 1.365(6) . ?
C60 C61 1.370(7) . ?
C61 C62 1.375(6) . ?
C63 C64 1.403(5) . ?
C63 C68 1.380(5) . ?
C64 C65 1.372(5) . ?
C65 C66 1.385(6) . ?
C66 C67 1.356(6) . ?
C67 C68 1.394(5) . ?
C69A C70A 1.479(14) . ?
C70A C71A 1.440(8) . ?
C70A C75A 1.404(9) . ?
C71A C72A 1.343(9) . ?
C72A C73A 1.392(9) . ?
C73A C74A 1.376(9) . ?
C74A C75A 1.348(9) . ?
C69B C70B 1.508(18) . ?
C70B C71B 1.383(9) . ?
C70B C75B 1.422(9) . ?
C71B C72B 1.356(9) . ?
C72B C73B 1.379(9) . ?
C73B C74B 1.397(10) . ?
C74B C75B 1.358(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P4 118.04(3) . . ?
P2 Cu1 P1 91.52(3) . . ?
P2 Cu1 P3 134.50(3) . . ?
P2 Cu1 P4 109.62(3) . . ?
P3 Cu1 P1 114.41(3) . . ?
P3 Cu1 P4 91.03(3) . . ?
C1 P1 Cu1 119.96(12) . . ?
C7 P1 Cu1 117.35(12) . . ?
C7 P1 C1 103.91(15) . . ?
C14 P1 Cu1 102.02(11) . . ?
C14 P1 C1 101.64(15) . . ?
C14 P1 C7 110.76(16) . . ?
C15 P2 Cu1 101.82(10) . . ?
C15 P2 C23 103.28(14) . . ?
C15 P2 C63 105.52(14) . . ?
C23 P2 Cu1 115.00(10) . . ?
C23 P2 C63 104.28(14) . . ?
C63 P2 Cu1 124.57(11) . . ?
C35 P3 Cu1 117.81(13) . . ?
C35 P3 C41 105.59(17) . . ?
C41 P3 Cu1 121.70(13) . . ?
C48 P3 Cu1 102.09(11) . . ?
C48 P3 C35 103.36(16) . . ?
C48 P3 C41 103.65(15) . . ?
C1AA P4 Cu1 118.24(11) . . ?
C1AA P4 C57 104.43(15) . . ?
C49 P4 Cu1 101.85(11) . . ?
C49 P4 C1AA 109.00(16) . . ?
C49 P4 C57 97.81(16) . . ?
C57 P4 Cu1 122.86(11) . . ?
C13 N1 C16 111.0(3) . . ?
C13 N1 C17 125.5(3) . . ?
C16 N1 C17 123.4(3) . . ?
C47 N2 C51 125.9(3) . . ?
C50 N2 C47 110.1(3) . . ?
C50 N2 C51 124.0(3) . . ?
C2 C1 P1 121.9(3) . . ?
C6 C1 P1 119.0(3) . . ?
C6 C1 C2 119.0(3) . . ?
C2BA C1AA P4 123.7(3) . . ?
C2BA C1AA C3AA 118.9(3) . . ?
C3AA C1AA P4 117.5(3) . . ?
C3 C2 C1 119.7(4) . . ?
C7AA C2AA C3AA 119.8(4) . . ?
C5AA C2BA C1AA 119.4(4) . . ?
C4 C3 C2 120.5(4) . . ?
C2AA C3AA C1AA 120.3(3) . . ?
C5 C4 C3 120.2(4) . . ?
C4 C5 C6 119.9(4) . . ?
C7AA C5AA C2BA 121.5(4) . . ?
C1 C6 C5 120.5(4) . . ?
C8 C7 P1 116.2(3) . . ?
C8 C7 C12 118.8(3) . . ?
C12 C7 P1 125.0(3) . . ?
C5AA C7AA C2AA 120.0(4) . . ?
C9 C8 C7 120.8(4) . . ?
C10 C9 C8 119.4(4) . . ?
C11 C10 C9 120.9(4) . . ?
C10 C11 C12 120.7(4) . . ?
C11 C12 C7 119.4(4) . . ?
O1 C13 N1 124.0(3) . . ?
O1 C13 C14 130.1(3) . . ?
N1 C13 C14 105.9(3) . . ?
C13 C14 P1 131.1(2) . . ?
C15 C14 P1 120.5(2) . . ?
C15 C14 C13 107.7(3) . . ?
C14 C15 P2 123.2(2) . . ?
C14 C15 C16 109.5(3) . . ?
C16 C15 P2 127.3(2) . . ?
O2 C16 N1 124.2(3) . . ?
O2 C16 C15 129.9(3) . . ?
N1 C16 C15 105.8(3) . . ?
C18 C17 N1 120.2(3) . . ?
C18 C17 C22 120.0(3) . . ?
C22 C17 N1 119.7(3) . . ?
C19 C18 C17 119.2(4) . . ?
C20 C19 C18 121.2(4) . . ?
C19 C20 C21 119.4(4) . . ?
C22 C21 C20 120.6(4) . . ?
C21 C22 C17 119.6(4) . . ?
C24 C23 P2 121.1(2) . . ?
C28 C23 P2 119.7(2) . . ?
C28 C23 C24 119.0(3) . . ?
C25 C24 C23 120.0(3) . . ?
C26 C25 C24 120.1(4) . . ?
C25 C26 C27 120.3(3) . . ?
C28 C27 C26 119.8(4) . . ?
C27 C28 C23 120.7(3) . . ?
C36 C35 P3 122.5(3) . . ?
C36 C35 C40 118.1(4) . . ?
C40 C35 P3 119.2(3) . . ?
C37 C36 C35 120.3(5) . . ?
C38 C37 C36 121.4(6) . . ?
C37 C38 C39 120.2(5) . . ?
C38 C39 C40 119.6(5) . . ?
C35 C40 C39 120.2(5) . . ?
C42 C41 P3 116.9(3) . . ?
C42 C41 C46 118.8(3) . . ?
C46 C41 P3 124.3(3) . . ?
C41 C42 C43 120.7(4) . . ?
C44 C43 C42 120.1(5) . . ?
C43 C44 C45 119.7(4) . . ?
C44 C45 C46 121.1(4) . . ?
C45 C46 C41 119.6(4) . . ?
O3 C47 N2 124.6(3) . . ?
O3 C47 C48 129.2(3) . . ?
N2 C47 C48 106.2(3) . . ?
C47 C48 P3 128.2(2) . . ?
C49 C48 P3 122.4(3) . . ?
C49 C48 C47 109.2(3) . . ?
C48 C49 P4 121.9(2) . . ?
C48 C49 C50 108.2(3) . . ?
C50 C49 P4 128.2(2) . . ?
O4 C50 N2 123.6(3) . . ?
O4 C50 C49 130.0(3) . . ?
N2 C50 C49 106.4(3) . . ?
C52 C51 N2 119.4(4) . . ?
C56 C51 N2 120.3(3) . . ?
C56 C51 C52 120.3(4) . . ?
C51 C52 C53 117.8(5) . . ?
C54 C53 C52 121.0(5) . . ?
C55 C54 C53 119.6(5) . . ?
C54 C55 C56 122.7(5) . . ?
C51 C56 C55 118.5(5) . . ?
C58 C57 P4 118.0(3) . . ?
C62 C57 P4 123.1(3) . . ?
C62 C57 C58 118.9(3) . . ?
C59 C58 C57 120.3(3) . . ?
C60 C59 C58 119.8(4) . . ?
C59 C60 C61 120.4(4) . . ?
C60 C61 C62 120.3(4) . . ?
C61 C62 C57 120.3(4) . . ?
C64 C63 P2 123.2(2) . . ?
C68 C63 P2 117.9(3) . . ?
C68 C63 C64 118.9(3) . . ?
C65 C64 C63 120.3(3) . . ?
C64 C65 C66 120.0(4) . . ?
C67 C66 C65 120.3(3) . . ?
C66 C67 C68 120.6(4) . . ?
C63 C68 C67 119.9(4) . . ?
C71A C70A C69A 135.3(11) . . ?
C75A C70A C69A 110.2(10) . . ?
C75A C70A C71A 114.5(9) . . ?
C72A C71A C70A 126.4(9) . . ?
C71A C72A C73A 112.8(11) . . ?
C74A C73A C72A 125.3(12) . . ?
C75A C74A C73A 118.9(14) . . ?
C74A C75A C70A 121.4(12) . . ?
C71B C70B C69B 102.7(17) . . ?
C71B C70B C75B 115.2(14) . . ?
C75B C70B C69B 141.8(19) . . ?
C72B C71B C70B 120.1(16) . . ?
C71B C72B C73B 113.7(17) . . ?
C72B C73B C74B 136.2(18) . . ?
C75B C74B C73B 100.1(17) . . ?
C74B C75B C70B 133.5(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wxyo12-1
_database_code_depnum_ccdc_archive 'CCDC 1847915'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C76 H62 Cu4 N2 O12 P4, C H2 Cl2, 0.5(C6 H12)'
_chemical_formula_sum            'C80 H70 Cl2 Cu4 N2 O12 P4'
_chemical_formula_weight         1700.32
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6182(3)
_cell_length_b                   27.1979(10)
_cell_length_c                   12.3853(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.088(2)
_cell_angle_gamma                90
_cell_volume                     3795.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    66584
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      32.42
_cell_measurement_theta_min      1.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.9561
_exptl_absorpt_correction_T_min  0.8085
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_crystal_colour            'bluish violet'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1740
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0190
0 1 0 0.0150
-1 0 0 0.0670
1 0 0 0.0640
1 0 -1 0.0880
0 0 1 0.1140
0 0 -1 0.1160
-1 0 1 0.0980

_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            47051
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.077
_diffrn_reflns_theta_min         1.497
_diffrn_ambient_temperature      193.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Mo
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                13476
_reflns_number_total             16526
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.435(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         16526
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+0.3095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.565(12)
 0.435(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Cl1-C77 = C77-Cl2 = Cl4-C78 = Cl3-C78
 1.76 with sigma of 0.02
 C79-C84 = C80-C79 = C81-C80 = C82-C81 = C83-C82 = C83-C84
 1.54 with sigma of 0.02
 C79-C83 = C83-C81 = C81-C79 = C82-C80 = C80-C84 = C84-C82
 2.51 with sigma of 0.02
4. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C77(0.5) H77A(0.5) H77B(0.5) Cl3(0.5) Cl4(0.5)
 C78(0.5) H78A(0.5) H78B(0.5) C79(0.5) H79A(0.5) H79B(0.5) C80(0.5) H80A(0.5)
 H80B(0.5) C81(0.5) H81A(0.5) H81B(0.5) C82(0.5) H82A(0.5) H82B(0.5) C83(0.5)
 H83A(0.5) H83B(0.5) C84(0.5) H84A(0.5) H84B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,
 H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C60(H60), C61(H61),
 C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70),
  C72(H72), C73(H73), C74(H74), C75(H75), C76(H76)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.30725(6) -0.41185(3) -0.60056(5) 0.02603(16) Uani 1 1 d . . . . .
Cu2 Cu -0.17289(6) -0.43216(2) -0.40088(5) 0.02222(15) Uani 1 1 d . . . . .
Cu3 Cu -0.16219(6) -0.54026(2) -0.29849(5) 0.02126(15) Uani 1 1 d . . . . .
Cu4 Cu -0.02566(6) -0.56491(3) -0.10156(5) 0.02656(17) Uani 1 1 d . . . . .
P1 P -0.23018(13) -0.36594(5) -0.70620(11) 0.0211(3) Uani 1 1 d . . . . .
P2 P -0.03813(13) -0.38523(5) -0.43979(11) 0.0210(3) Uani 1 1 d . . . . .
P3 P -0.29454(13) -0.58655(5) -0.25554(11) 0.0203(3) Uani 1 1 d . . . . .
P4 P -0.10359(13) -0.60656(5) 0.01124(11) 0.0204(3) Uani 1 1 d . . . . .
O1 O -0.4260(4) -0.3892(2) -0.5217(3) 0.0389(11) Uani 1 1 d . . . . .
O2 O -0.3190(4) -0.40766(17) -0.3526(3) 0.0318(10) Uani 1 1 d . . . . .
O3 O -0.3142(4) -0.48428(17) -0.6274(3) 0.0342(11) Uani 1 1 d . . . . .
O4 O -0.2248(3) -0.50163(14) -0.4520(3) 0.0238(9) Uani 1 1 d . . . . .
O5 O -0.1115(4) -0.47076(14) -0.2469(3) 0.0247(9) Uani 1 1 d . . . . .
O6 O -0.0173(4) -0.49139(16) -0.0751(3) 0.0352(11) Uani 1 1 d . . . . .
O7 O -0.0184(4) -0.56242(18) -0.3499(3) 0.0317(10) Uani 1 1 d . . . . .
O8 O 0.0932(4) -0.58452(19) -0.1840(3) 0.0388(11) Uani 1 1 d . . . . .
O9 O -0.0268(4) -0.35661(16) -0.8540(3) 0.0300(10) Uani 1 1 d . . . . .
O10 O 0.2100(4) -0.4122(2) -0.5271(3) 0.0425(12) Uani 1 1 d . . . . .
O11 O -0.5404(4) -0.5557(2) -0.1709(3) 0.0489(15) Uani 1 1 d . . . . .
O12 O -0.3078(4) -0.60748(18) 0.1585(3) 0.0363(11) Uani 1 1 d . . . . .
N1 N 0.1160(4) -0.38822(18) -0.7060(4) 0.0236(10) Uani 1 1 d . . . . .
N2 N -0.4474(4) -0.5760(2) 0.0090(4) 0.0283(12) Uani 1 1 d . . . . .
C1 C -0.4099(5) -0.3922(2) -0.4189(5) 0.0303(14) Uani 1 1 d . . . . .
C2 C -0.5104(7) -0.3743(4) -0.3696(6) 0.059(2) Uani 1 1 d . . . . .
H2A H -0.5090 -0.3383 -0.3661 0.088 Uiso 1 1 calc GR . . . .
H2B H -0.5001 -0.3877 -0.2945 0.088 Uiso 1 1 calc GR . . . .
H2C H -0.5865 -0.3853 -0.4166 0.088 Uiso 1 1 calc GR . . . .
C3 C -0.2759(5) -0.5144(2) -0.5507(4) 0.0226(12) Uani 1 1 d . . . . .
C4 C -0.2926(6) -0.5683(2) -0.5763(5) 0.0330(14) Uani 1 1 d . . . . .
H4A H -0.3742 -0.5777 -0.5770 0.049 Uiso 1 1 calc GR . . . .
H4B H -0.2371 -0.5873 -0.5193 0.049 Uiso 1 1 calc GR . . . .
H4C H -0.2775 -0.5750 -0.6494 0.049 Uiso 1 1 calc GR . . . .
C5 C -0.0571(5) -0.4598(2) -0.1486(5) 0.0250(12) Uani 1 1 d . . . . .
C6 C -0.0401(6) -0.4064(2) -0.1189(5) 0.0364(16) Uani 1 1 d . . . . .
H6A H 0.0431 -0.3973 -0.1116 0.055 Uiso 1 1 calc GR . . . .
H6B H -0.0613 -0.4004 -0.0481 0.055 Uiso 1 1 calc GR . . . .
H6C H -0.0909 -0.3865 -0.1775 0.055 Uiso 1 1 calc GR . . . .
C7 C 0.0766(5) -0.5769(2) -0.2869(5) 0.0281(13) Uani 1 1 d . . . . .
C8 C 0.1790(6) -0.5855(3) -0.3386(5) 0.0416(17) Uani 1 1 d . . . . .
H8A H 0.1640 -0.6151 -0.3850 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.2518 -0.5899 -0.2798 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.1880 -0.5572 -0.3847 0.062 Uiso 1 1 calc GR . . . .
C9 C -0.2762(5) -0.3848(2) -0.8514(4) 0.0243(12) Uani 1 1 d . . . . .
C10 C -0.2691(6) -0.4344(2) -0.8724(5) 0.0339(14) Uani 1 1 d . . . . .
H10 H -0.2442 -0.4570 -0.8128 0.041 Uiso 1 1 calc R . . . .
C11 C -0.2989(7) -0.4509(3) -0.9823(6) 0.0481(19) Uani 1 1 d . . . . .
H11 H -0.2936 -0.4851 -0.9966 0.058 Uiso 1 1 calc R . . . .
C12 C -0.3361(7) -0.4191(3) -1.0711(5) 0.0467(19) Uani 1 1 d . . . . .
H12 H -0.3543 -0.4308 -1.1456 0.056 Uiso 1 1 calc R . . . .
C13 C -0.3458(8) -0.3704(3) -1.0486(6) 0.052(2) Uani 1 1 d . . . . .
H13 H -0.3732 -0.3482 -1.1086 0.062 Uiso 1 1 calc R . . . .
C14 C -0.3166(7) -0.3523(3) -0.9405(5) 0.0443(18) Uani 1 1 d . . . . .
H14 H -0.3240 -0.3182 -0.9270 0.053 Uiso 1 1 calc R . . . .
C15 C -0.2553(5) -0.2998(2) -0.7056(5) 0.0257(12) Uani 1 1 d . . . . .
C16 C -0.3432(6) -0.2843(2) -0.6555(6) 0.0352(14) Uani 1 1 d . . . . .
H16 H -0.3827 -0.3072 -0.6192 0.042 Uiso 1 1 calc R . . . .
C17 C -0.3733(6) -0.2342(3) -0.6590(7) 0.050(2) Uani 1 1 d . . . . .
H17 H -0.4332 -0.2233 -0.6243 0.060 Uiso 1 1 calc R . . . .
C18 C -0.3180(7) -0.2014(3) -0.7110(7) 0.054(2) Uani 1 1 d . . . . .
H18 H -0.3416 -0.1679 -0.7154 0.065 Uiso 1 1 calc R . . . .
C19 C -0.2263(7) -0.2166(3) -0.7582(7) 0.0481(19) Uani 1 1 d . . . . .
H19 H -0.1854 -0.1933 -0.7922 0.058 Uiso 1 1 calc R . . . .
C20 C -0.1957(6) -0.2656(2) -0.7552(6) 0.0402(16) Uani 1 1 d . . . . .
H20 H -0.1334 -0.2761 -0.7873 0.048 Uiso 1 1 calc R . . . .
C21 C 0.0033(5) -0.3715(2) -0.7588(4) 0.0226(12) Uani 1 1 d . . . . .
C22 C -0.0701(5) -0.3737(2) -0.6734(4) 0.0221(11) Uani 1 1 d . . . . .
C23 C 0.0014(5) -0.3849(2) -0.5740(4) 0.0216(11) Uani 1 1 d . . . . .
C24 C 0.1246(5) -0.3969(2) -0.5924(4) 0.0259(13) Uani 1 1 d . . . . .
C25 C 0.2090(5) -0.3965(2) -0.7624(4) 0.0251(12) Uani 1 1 d . . . . .
C26 C 0.1825(6) -0.4231(3) -0.8610(5) 0.0339(15) Uani 1 1 d . . . . .
H26 H 0.1054 -0.4364 -0.8890 0.041 Uiso 1 1 calc R . . . .
C27 C 0.2692(7) -0.4298(3) -0.9176(5) 0.0470(18) Uani 1 1 d . . . . .
H27 H 0.2526 -0.4487 -0.9841 0.056 Uiso 1 1 calc R . . . .
C28 C 0.3808(6) -0.4093(3) -0.8783(6) 0.0497(19) Uani 1 1 d . . . . .
H28 H 0.4390 -0.4122 -0.9202 0.060 Uiso 1 1 calc R . . . .
C29 C 0.4062(6) -0.3851(3) -0.7799(6) 0.0451(18) Uani 1 1 d . . . . .
H29 H 0.4843 -0.3730 -0.7509 0.054 Uiso 1 1 calc R . . . .
C30 C 0.3204(5) -0.3775(3) -0.7195(5) 0.0337(14) Uani 1 1 d . . . . .
H30 H 0.3384 -0.3598 -0.6514 0.040 Uiso 1 1 calc R . . . .
C31 C -0.0691(6) -0.3200(2) -0.4238(5) 0.0273(13) Uani 1 1 d . . . . .
C32 C -0.0142(8) -0.2817(3) -0.4669(6) 0.0491(19) Uani 1 1 d . . . . .
H32 H 0.0441 -0.2889 -0.5066 0.059 Uiso 1 1 calc R . . . .
C33 C -0.0439(8) -0.2336(3) -0.4524(7) 0.058(2) Uani 1 1 d . . . . .
H33 H -0.0083 -0.2079 -0.4847 0.070 Uiso 1 1 calc R . . . .
C34 C -0.1243(8) -0.2228(3) -0.3916(7) 0.054(2) Uani 1 1 d . . . . .
H34 H -0.1438 -0.1896 -0.3804 0.065 Uiso 1 1 calc R . . . .
C35 C -0.1758(7) -0.2598(3) -0.3476(7) 0.053(2) Uani 1 1 d . . . . .
H35 H -0.2305 -0.2520 -0.3044 0.064 Uiso 1 1 calc R . . . .
C36 C -0.1516(6) -0.3087(3) -0.3633(6) 0.0382(15) Uani 1 1 d . . . . .
H36 H -0.1908 -0.3340 -0.3333 0.046 Uiso 1 1 calc R . . . .
C37 C 0.1026(5) -0.3971(2) -0.3392(4) 0.0261(13) Uani 1 1 d . . . . .
C38 C 0.1766(6) -0.3599(3) -0.2835(5) 0.0371(16) Uani 1 1 d . . . . .
H38 H 0.1553 -0.3263 -0.2972 0.045 Uiso 1 1 calc R . . . .
C39 C 0.2815(6) -0.3724(4) -0.2081(6) 0.050(2) Uani 1 1 d . . . . .
H39 H 0.3326 -0.3472 -0.1708 0.060 Uiso 1 1 calc R . . . .
C40 C 0.3125(6) -0.4204(4) -0.1866(5) 0.049(2) Uani 1 1 d . . . . .
H40 H 0.3848 -0.4283 -0.1348 0.059 Uiso 1 1 calc R . . . .
C41 C 0.2393(6) -0.4572(3) -0.2398(5) 0.0445(18) Uani 1 1 d . . . . .
H41 H 0.2609 -0.4907 -0.2244 0.053 Uiso 1 1 calc R . . . .
C42 C 0.1343(6) -0.4458(3) -0.3155(5) 0.0324(14) Uani 1 1 d . . . . .
H42 H 0.0836 -0.4714 -0.3515 0.039 Uiso 1 1 calc R . . . .
C43 C -0.4354(5) -0.5750(2) -0.3578(4) 0.0240(13) Uani 1 1 d . . . . .
C44 C -0.5065(6) -0.6115(3) -0.4152(5) 0.0368(16) Uani 1 1 d . . . . .
H44 H -0.4849 -0.6450 -0.4006 0.044 Uiso 1 1 calc R . . . .
C45 C -0.6084(6) -0.6000(3) -0.4932(6) 0.048(2) Uani 1 1 d . . . . .
H45 H -0.6567 -0.6254 -0.5331 0.058 Uiso 1 1 calc R . . . .
C46 C -0.6412(6) -0.5516(4) -0.5141(5) 0.054(2) Uani 1 1 d . . . . .
H46 H -0.7128 -0.5437 -0.5671 0.064 Uiso 1 1 calc R . . . .
C47 C -0.5713(6) -0.5150(3) -0.4590(6) 0.048(2) Uani 1 1 d . . . . .
H47 H -0.5943 -0.4816 -0.4737 0.058 Uiso 1 1 calc R . . . .
C48 C -0.4664(6) -0.5259(2) -0.3813(5) 0.0328(14) Uani 1 1 d . . . . .
H48 H -0.4163 -0.5003 -0.3445 0.039 Uiso 1 1 calc R . . . .
C49 C -0.2638(5) -0.6522(2) -0.2629(4) 0.0262(13) Uani 1 1 d . . . . .
C50 C -0.3264(6) -0.6883(2) -0.2222(5) 0.0350(15) Uani 1 1 d . . . . .
H50 H -0.3899 -0.6792 -0.1903 0.042 Uiso 1 1 calc R . . . .
C51 C -0.2969(8) -0.7375(3) -0.2277(7) 0.056(2) Uani 1 1 d . . . . .
H51 H -0.3416 -0.7619 -0.2011 0.067 Uiso 1 1 calc R . . . .
C52 C -0.2040(8) -0.7514(3) -0.2711(8) 0.061(2) Uani 1 1 d . . . . .
H52 H -0.1842 -0.7852 -0.2744 0.074 Uiso 1 1 calc R . . . .
C53 C -0.1387(7) -0.7154(3) -0.3105(7) 0.050(2) Uani 1 1 d . . . . .
H53 H -0.0732 -0.7246 -0.3394 0.060 Uiso 1 1 calc R . . . .
C54 C -0.1695(6) -0.6659(3) -0.3076(6) 0.0381(16) Uani 1 1 d . . . . .
H54 H -0.1262 -0.6416 -0.3362 0.046 Uiso 1 1 calc R . . . .
C55 C -0.4542(5) -0.5699(2) -0.1034(4) 0.0274(13) Uani 1 1 d . . . . .
C56 C -0.3360(5) -0.5843(2) -0.1224(4) 0.0199(11) Uani 1 1 d . . . . .
C57 C -0.2637(5) -0.5956(2) -0.0207(4) 0.0212(11) Uani 1 1 d . . . . .
C58 C -0.3364(5) -0.5939(2) 0.0634(5) 0.0263(13) Uani 1 1 d . . . . .
C59 C -0.5407(5) -0.5662(3) 0.0636(5) 0.0334(14) Uani 1 1 d . . . . .
C60 C -0.5124(6) -0.5398(3) 0.1630(5) 0.0339(14) Uani 1 1 d . . . . .
H60 H -0.4345 -0.5274 0.1915 0.041 Uiso 1 1 calc R . . . .
C61 C -0.6005(6) -0.5321(3) 0.2196(5) 0.0446(18) Uani 1 1 d . . . . .
H61 H -0.5824 -0.5144 0.2877 0.054 Uiso 1 1 calc R . . . .
C62 C -0.7135(6) -0.5500(4) 0.1782(5) 0.056(2) Uani 1 1 d . . . . .
H62 H -0.7729 -0.5447 0.2179 0.067 Uiso 1 1 calc R . . . .
C63 C -0.7405(7) -0.5755(4) 0.0783(6) 0.063(3) Uani 1 1 d . . . . .
H63 H -0.8182 -0.5882 0.0500 0.075 Uiso 1 1 calc R . . . .
C64 C -0.6543(6) -0.5826(3) 0.0201(5) 0.050(2) Uani 1 1 d . . . . .
H64 H -0.6737 -0.5988 -0.0499 0.060 Uiso 1 1 calc R . . . .
C65 C -0.0569(5) -0.5840(2) 0.1550(4) 0.0221(11) Uani 1 1 d . . . . .
C66 C -0.0478(6) -0.5336(2) 0.1698(5) 0.0336(14) Uani 1 1 d . . . . .
H66 H -0.0612 -0.5127 0.1066 0.040 Uiso 1 1 calc R . . . .
C67 C -0.0195(7) -0.5132(3) 0.2753(6) 0.0456(19) Uani 1 1 d . . . . .
H67 H -0.0150 -0.4785 0.2838 0.055 Uiso 1 1 calc R . . . .
C68 C 0.0022(6) -0.5428(3) 0.3673(5) 0.0408(16) Uani 1 1 d . . . . .
H68 H 0.0207 -0.5288 0.4398 0.049 Uiso 1 1 calc R . . . .
C69 C -0.0032(7) -0.5937(3) 0.3537(5) 0.0463(19) Uani 1 1 d . . . . .
H69 H 0.0125 -0.6146 0.4170 0.056 Uiso 1 1 calc R . . . .
C70 C -0.0315(7) -0.6137(2) 0.2471(5) 0.0395(17) Uani 1 1 d . . . . .
H70 H -0.0333 -0.6484 0.2382 0.047 Uiso 1 1 calc R . . . .
C71 C -0.0866(6) -0.6729(2) 0.0213(5) 0.0314(14) Uani 1 1 d . . . . .
C72 C 0.0059(8) -0.6937(3) -0.0137(6) 0.052(2) Uani 1 1 d . . . . .
H72 H 0.0564 -0.6735 -0.0445 0.062 Uiso 1 1 calc R . . . .
C73 C 0.0261(11) -0.7441(3) -0.0043(8) 0.078(3) Uani 1 1 d . . . . .
H73 H 0.0914 -0.7583 -0.0267 0.094 Uiso 1 1 calc R . . . .
C74 C -0.0483(11) -0.7729(3) 0.0372(8) 0.076(3) Uani 1 1 d . . . . .
H74 H -0.0355 -0.8074 0.0416 0.091 Uiso 1 1 calc R . . . .
C75 C -0.1401(10) -0.7538(3) 0.0725(8) 0.069(3) Uani 1 1 d . . . . .
H75 H -0.1904 -0.7746 0.1020 0.083 Uiso 1 1 calc R . . . .
C76 C -0.1604(7) -0.7030(2) 0.0652(6) 0.0470(18) Uani 1 1 d . . . . .
H76 H -0.2244 -0.6892 0.0902 0.056 Uiso 1 1 calc R . . . .
Cl1 Cl 0.5098(11) -0.7279(5) -0.0037(11) 0.184(4) Uiso 0.5 1 d D . P A 1
Cl2 Cl 0.3175(8) -0.7255(4) 0.0872(8) 0.143(3) Uiso 0.5 1 d D . P A 1
C77 C 0.454(2) -0.6983(12) 0.089(3) 0.156(13) Uiso 0.5 1 d D . P A 1
H77A H 0.4428 -0.6631 0.0693 0.188 Uiso 0.5 1 calc R . P A 1
H77B H 0.5078 -0.7010 0.1641 0.188 Uiso 0.5 1 calc R . P A 1
Cl3 Cl 0.7286(10) -0.7192(4) 0.3459(10) 0.166(4) Uiso 0.5 1 d D . P B 1
Cl4 Cl 0.5151(13) -0.7301(6) 0.4102(12) 0.214(6) Uiso 0.5 1 d D . P B 1
C78 C 0.663(3) -0.744(3) 0.450(4) 0.38(4) Uiso 0.5 1 d D . P B 1
H78A H 0.6746 -0.7804 0.4544 0.459 Uiso 0.5 1 calc R . P B 1
H78B H 0.7000 -0.7298 0.5234 0.459 Uiso 0.5 1 calc R . P B 1
C79 C 0.540(3) -0.7328(13) 0.146(2) 0.166(14) Uiso 0.5 1 d D . P C 2
H79A H 0.5404 -0.7630 0.1014 0.199 Uiso 0.5 1 calc R . P C 2
H79B H 0.5633 -0.7049 0.1045 0.199 Uiso 0.5 1 calc R . P C 2
C80 C 0.630(3) -0.7382(14) 0.255(3) 0.191(17) Uiso 0.5 1 d D . P C 2
H80A H 0.7103 -0.7369 0.2419 0.229 Uiso 0.5 1 calc R . P C 2
H80B H 0.6200 -0.7710 0.2867 0.229 Uiso 0.5 1 calc R . P C 2
C81 C 0.621(2) -0.6981(14) 0.343(3) 0.191(18) Uiso 0.5 1 d D . P C 2
H81A H 0.6724 -0.7069 0.4169 0.229 Uiso 0.5 1 calc R . P C 2
H81B H 0.6468 -0.6659 0.3208 0.229 Uiso 0.5 1 calc R . P C 2
C82 C 0.496(2) -0.6950(10) 0.3511(18) 0.105(8) Uiso 0.5 1 d D . P C 2
H82A H 0.4895 -0.6695 0.4063 0.126 Uiso 0.5 1 calc R . P C 2
H82B H 0.4725 -0.7268 0.3778 0.126 Uiso 0.5 1 calc R . P C 2
C83 C 0.413(2) -0.6827(11) 0.241(2) 0.142(11) Uiso 0.5 1 d D . P C 2
H83A H 0.3319 -0.6776 0.2509 0.170 Uiso 0.5 1 calc R . P C 2
H83B H 0.4390 -0.6518 0.2113 0.170 Uiso 0.5 1 calc R . P C 2
C84 C 0.413(3) -0.7239(15) 0.160(3) 0.21(2) Uiso 0.5 1 d D . P C 2
H84A H 0.3592 -0.7156 0.0874 0.247 Uiso 0.5 1 calc R . P C 2
H84B H 0.3827 -0.7542 0.1882 0.247 Uiso 0.5 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.6417(9) . ?
Cu1 P1 2.1548(16) . ?
Cu1 O1 1.973(4) . ?
Cu1 O3 1.996(5) . ?
Cu2 P2 2.1634(16) . ?
Cu2 O2 2.044(4) . ?
Cu2 O4 2.037(4) . ?
Cu2 O5 2.141(4) . ?
Cu3 Cu4 2.6516(9) . ?
Cu3 P3 2.1519(16) . ?
Cu3 O4 2.139(4) . ?
Cu3 O5 2.036(4) . ?
Cu3 O7 2.020(4) . ?
Cu4 P4 2.1612(16) . ?
Cu4 O6 2.025(5) . ?
Cu4 O8 1.980(5) . ?
P1 C9 1.821(6) . ?
P1 C15 1.824(6) . ?
P1 C22 1.817(6) . ?
P2 C23 1.829(6) . ?
P2 C31 1.830(6) . ?
P2 C37 1.827(6) . ?
P3 C43 1.836(5) . ?
P3 C49 1.828(6) . ?
P3 C56 1.828(5) . ?
P4 C57 1.830(6) . ?
P4 C65 1.836(5) . ?
P4 C71 1.816(6) . ?
O1 C1 1.244(7) . ?
O2 C1 1.242(7) . ?
O3 C3 1.251(7) . ?
O4 C3 1.270(6) . ?
O5 C5 1.264(7) . ?
O6 C5 1.255(7) . ?
O7 C7 1.249(7) . ?
O8 C7 1.259(7) . ?
O9 C21 1.215(6) . ?
O10 C24 1.192(7) . ?
O11 C55 1.202(7) . ?
O12 C58 1.201(7) . ?
N1 C21 1.390(7) . ?
N1 C24 1.406(7) . ?
N1 C25 1.441(7) . ?
N2 C55 1.384(7) . ?
N2 C58 1.389(7) . ?
N2 C59 1.435(8) . ?
C1 C2 1.523(9) . ?
C3 C4 1.502(8) . ?
C5 C6 1.501(8) . ?
C7 C8 1.501(8) . ?
C9 C10 1.382(9) . ?
C9 C14 1.402(8) . ?
C10 C11 1.394(9) . ?
C11 C12 1.384(10) . ?
C12 C13 1.364(12) . ?
C13 C14 1.389(10) . ?
C15 C16 1.384(9) . ?
C15 C20 1.389(9) . ?
C16 C17 1.403(9) . ?
C17 C18 1.352(11) . ?
C18 C19 1.397(11) . ?
C19 C20 1.379(10) . ?
C21 C22 1.514(8) . ?
C22 C23 1.342(7) . ?
C23 C24 1.538(8) . ?
C25 C26 1.388(8) . ?
C25 C30 1.375(8) . ?
C26 C27 1.372(9) . ?
C27 C28 1.387(10) . ?
C28 C29 1.353(10) . ?
C29 C30 1.399(10) . ?
C31 C32 1.394(9) . ?
C31 C36 1.387(9) . ?
C32 C33 1.375(10) . ?
C33 C34 1.367(12) . ?
C34 C35 1.352(12) . ?
C35 C36 1.381(10) . ?
C37 C38 1.398(9) . ?
C37 C42 1.386(9) . ?
C38 C39 1.385(10) . ?
C39 C40 1.361(12) . ?
C40 C41 1.375(11) . ?
C41 C42 1.381(9) . ?
C43 C44 1.374(9) . ?
C43 C48 1.394(9) . ?
C44 C45 1.370(10) . ?
C45 C46 1.377(12) . ?
C46 C47 1.359(11) . ?
C47 C48 1.389(9) . ?
C49 C50 1.387(9) . ?
C49 C54 1.393(9) . ?
C50 C51 1.389(10) . ?
C51 C52 1.370(13) . ?
C52 C53 1.398(12) . ?
C53 C54 1.395(10) . ?
C55 C56 1.501(8) . ?
C56 C57 1.367(7) . ?
C57 C58 1.494(8) . ?
C59 C60 1.392(9) . ?
C59 C64 1.374(9) . ?
C60 C61 1.391(9) . ?
C61 C62 1.377(11) . ?
C62 C63 1.387(11) . ?
C63 C64 1.382(10) . ?
C65 C66 1.385(9) . ?
C65 C70 1.369(8) . ?
C66 C67 1.383(9) . ?
C67 C68 1.368(10) . ?
C68 C69 1.393(10) . ?
C69 C70 1.392(9) . ?
C71 C72 1.375(10) . ?
C71 C76 1.388(10) . ?
C72 C73 1.391(11) . ?
C73 C74 1.356(14) . ?
C74 C75 1.350(14) . ?
C75 C76 1.400(10) . ?
Cl1 C77 1.66(2) . ?
Cl2 C77 1.74(2) . ?
Cl3 C78 1.78(3) . ?
Cl4 C78 1.72(3) . ?
C79 C80 1.50(2) . ?
C79 C84 1.55(2) . ?
C80 C81 1.57(2) . ?
C81 C82 1.47(2) . ?
C82 C83 1.51(2) . ?
C83 C84 1.50(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
P1 Cu1 Cu2 116.84(5) . . ?
O1 Cu1 Cu2 85.83(12) . . ?
O1 Cu1 P1 124.27(16) . . ?
O1 Cu1 O3 112.7(2) . . ?
O3 Cu1 Cu2 86.58(11) . . ?
O3 Cu1 P1 118.45(14) . . ?
P2 Cu2 Cu1 87.87(4) . . ?
O2 Cu2 Cu1 82.08(11) . . ?
O2 Cu2 P2 124.79(14) . . ?
O2 Cu2 O5 91.12(16) . . ?
O4 Cu2 Cu1 80.81(10) . . ?
O4 Cu2 P2 130.81(12) . . ?
O4 Cu2 O2 100.91(17) . . ?
O4 Cu2 O5 80.29(14) . . ?
O5 Cu2 Cu1 158.29(11) . . ?
O5 Cu2 P2 112.67(11) . . ?
P3 Cu3 Cu4 85.88(5) . . ?
O4 Cu3 Cu4 160.01(11) . . ?
O4 Cu3 P3 113.47(12) . . ?
O5 Cu3 Cu4 83.31(10) . . ?
O5 Cu3 P3 129.43(13) . . ?
O5 Cu3 O4 80.36(14) . . ?
O7 Cu3 Cu4 81.89(11) . . ?
O7 Cu3 P3 126.81(15) . . ?
O7 Cu3 O4 89.70(16) . . ?
O7 Cu3 O5 100.24(18) . . ?
P4 Cu4 Cu3 118.44(5) . . ?
O6 Cu4 Cu3 83.89(11) . . ?
O6 Cu4 P4 115.11(14) . . ?
O8 Cu4 Cu3 85.99(12) . . ?
O8 Cu4 P4 130.28(15) . . ?
O8 Cu4 O6 109.7(2) . . ?
C9 P1 Cu1 111.8(2) . . ?
C9 P1 C15 105.8(3) . . ?
C15 P1 Cu1 118.6(2) . . ?
C22 P1 Cu1 110.53(19) . . ?
C22 P1 C9 103.1(3) . . ?
C22 P1 C15 105.7(3) . . ?
C23 P2 Cu2 124.12(19) . . ?
C23 P2 C31 101.1(3) . . ?
C31 P2 Cu2 112.0(2) . . ?
C37 P2 Cu2 108.7(2) . . ?
C37 P2 C23 103.8(3) . . ?
C37 P2 C31 105.4(3) . . ?
C43 P3 Cu3 107.43(19) . . ?
C49 P3 Cu3 113.5(2) . . ?
C49 P3 C43 106.6(3) . . ?
C49 P3 C56 100.0(3) . . ?
C56 P3 Cu3 124.40(18) . . ?
C56 P3 C43 103.3(3) . . ?
C57 P4 Cu4 109.79(18) . . ?
C57 P4 C65 101.6(2) . . ?
C65 P4 Cu4 112.4(2) . . ?
C71 P4 Cu4 120.6(2) . . ?
C71 P4 C57 105.3(3) . . ?
C71 P4 C65 105.3(3) . . ?
C1 O1 Cu1 122.4(4) . . ?
C1 O2 Cu2 123.3(4) . . ?
C3 O3 Cu1 121.8(3) . . ?
Cu2 O4 Cu3 99.70(14) . . ?
C3 O4 Cu2 125.9(4) . . ?
C3 O4 Cu3 134.4(4) . . ?
Cu3 O5 Cu2 99.65(15) . . ?
C5 O5 Cu2 136.3(4) . . ?
C5 O5 Cu3 124.0(4) . . ?
C5 O6 Cu4 124.3(4) . . ?
C7 O7 Cu3 124.7(4) . . ?
C7 O8 Cu4 121.5(4) . . ?
C21 N1 C24 110.8(5) . . ?
C21 N1 C25 123.7(4) . . ?
C24 N1 C25 125.4(5) . . ?
C55 N2 C58 110.4(5) . . ?
C55 N2 C59 125.9(5) . . ?
C58 N2 C59 123.7(4) . . ?
O1 C1 C2 116.7(6) . . ?
O2 C1 O1 126.3(6) . . ?
O2 C1 C2 117.0(5) . . ?
O3 C3 O4 123.3(5) . . ?
O3 C3 C4 118.3(5) . . ?
O4 C3 C4 118.4(5) . . ?
O5 C5 C6 118.0(5) . . ?
O6 C5 O5 123.2(5) . . ?
O6 C5 C6 118.8(5) . . ?
O7 C7 O8 125.4(6) . . ?
O7 C7 C8 117.0(5) . . ?
O8 C7 C8 117.6(5) . . ?
C10 C9 P1 116.4(4) . . ?
C10 C9 C14 119.5(6) . . ?
C14 C9 P1 124.1(5) . . ?
C9 C10 C11 119.1(6) . . ?
C12 C11 C10 122.0(7) . . ?
C13 C12 C11 118.1(6) . . ?
C12 C13 C14 121.9(7) . . ?
C13 C14 C9 119.4(7) . . ?
C16 C15 P1 116.0(5) . . ?
C16 C15 C20 119.8(6) . . ?
C20 C15 P1 124.1(5) . . ?
C15 C16 C17 119.2(7) . . ?
C18 C17 C16 120.8(7) . . ?
C17 C18 C19 120.3(7) . . ?
C20 C19 C18 119.5(7) . . ?
C19 C20 C15 120.4(7) . . ?
O9 C21 N1 125.6(5) . . ?
O9 C21 C22 127.9(5) . . ?
N1 C21 C22 106.5(4) . . ?
C21 C22 P1 124.0(4) . . ?
C23 C22 P1 127.1(5) . . ?
C23 C22 C21 108.8(5) . . ?
C22 C23 P2 126.7(5) . . ?
C22 C23 C24 107.6(5) . . ?
C24 C23 P2 125.6(4) . . ?
O10 C24 N1 125.6(6) . . ?
O10 C24 C23 128.6(5) . . ?
N1 C24 C23 105.7(4) . . ?
C26 C25 N1 118.5(5) . . ?
C30 C25 N1 120.0(5) . . ?
C30 C25 C26 121.5(6) . . ?
C27 C26 C25 119.1(6) . . ?
C26 C27 C28 120.4(6) . . ?
C29 C28 C27 119.5(7) . . ?
C28 C29 C30 121.7(7) . . ?
C25 C30 C29 117.6(6) . . ?
C32 C31 P2 124.2(5) . . ?
C36 C31 P2 117.0(5) . . ?
C36 C31 C32 118.8(6) . . ?
C33 C32 C31 120.5(7) . . ?
C34 C33 C32 120.3(7) . . ?
C35 C34 C33 119.3(7) . . ?
C34 C35 C36 122.4(8) . . ?
C35 C36 C31 118.7(7) . . ?
C38 C37 P2 123.3(5) . . ?
C42 C37 P2 117.5(5) . . ?
C42 C37 C38 119.2(6) . . ?
C39 C38 C37 119.3(7) . . ?
C40 C39 C38 121.0(7) . . ?
C39 C40 C41 120.1(6) . . ?
C40 C41 C42 120.1(7) . . ?
C41 C42 C37 120.3(7) . . ?
C44 C43 P3 123.7(5) . . ?
C44 C43 C48 119.4(6) . . ?
C48 C43 P3 116.7(4) . . ?
C45 C44 C43 120.5(7) . . ?
C44 C45 C46 120.2(7) . . ?
C47 C46 C45 120.1(7) . . ?
C46 C47 C48 120.5(8) . . ?
C47 C48 C43 119.2(6) . . ?
C50 C49 P3 123.1(5) . . ?
C50 C49 C54 119.2(6) . . ?
C54 C49 P3 117.6(5) . . ?
C49 C50 C51 120.4(7) . . ?
C52 C51 C50 120.8(8) . . ?
C51 C52 C53 119.3(8) . . ?
C54 C53 C52 120.2(7) . . ?
C49 C54 C53 120.0(7) . . ?
O11 C55 N2 124.9(5) . . ?
O11 C55 C56 127.8(5) . . ?
N2 C55 C56 107.2(5) . . ?
C55 C56 P3 127.0(4) . . ?
C57 C56 P3 125.8(4) . . ?
C57 C56 C55 107.1(5) . . ?
C56 C57 P4 126.9(4) . . ?
C56 C57 C58 108.1(5) . . ?
C58 C57 P4 124.9(4) . . ?
O12 C58 N2 125.9(6) . . ?
O12 C58 C57 127.3(6) . . ?
N2 C58 C57 106.7(4) . . ?
C60 C59 N2 118.0(5) . . ?
C64 C59 N2 121.2(6) . . ?
C64 C59 C60 120.8(6) . . ?
C61 C60 C59 118.6(6) . . ?
C62 C61 C60 120.7(6) . . ?
C61 C62 C63 119.9(7) . . ?
C64 C63 C62 119.9(7) . . ?
C59 C64 C63 120.0(7) . . ?
C66 C65 P4 117.0(4) . . ?
C70 C65 P4 124.4(5) . . ?
C70 C65 C66 118.6(5) . . ?
C67 C66 C65 121.0(6) . . ?
C68 C67 C66 120.3(7) . . ?
C67 C68 C69 119.3(6) . . ?
C70 C69 C68 119.8(6) . . ?
C65 C70 C69 120.9(6) . . ?
C72 C71 P4 117.9(6) . . ?
C72 C71 C76 118.9(6) . . ?
C76 C71 P4 123.1(5) . . ?
C71 C72 C73 120.7(8) . . ?
C74 C73 C72 119.3(9) . . ?
C75 C74 C73 121.8(8) . . ?
C74 C75 C76 119.5(9) . . ?
C71 C76 C75 119.8(8) . . ?
Cl1 C77 Cl2 107.0(16) . . ?
Cl4 C78 Cl3 106(2) . . ?
C80 C79 C84 113(2) . . ?
C79 C80 C81 114(2) . . ?
C82 C81 C80 109(2) . . ?
C81 C82 C83 112.2(19) . . ?
C84 C83 C82 109.5(19) . . ?
C83 C84 C79 110(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.565(12)
2 0.435(12)

####################################################################### 
# 
# 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_wyx216-1
_database_code_depnum_ccdc_archive 'CCDC 1847918'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H50 Cu2 I2 N2 O4 P4'
_chemical_formula_sum            'C68 H50 Cu2 I2 N2 O4 P4'
_chemical_formula_weight         1463.86
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7400(4)
_cell_length_b                   10.7051(5)
_cell_length_c                   14.8603(7)
_cell_angle_alpha                80.278(4)
_cell_angle_beta                 73.675(4)
_cell_angle_gamma                86.021(4)
_cell_volume                     1465.23(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13275
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_correction_T_min  0.7764
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'bluish grey'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    grey
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 0 0.0789
-2 1 -1 0.0841
0 0 -2 0.0074
0 0 2 0.0073
-1 -2 -1 0.0675
0 2 1 0.0577

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15162
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.234
_diffrn_reflns_theta_min         2.179
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5694
_reflns_number_total             7755
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0745
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.90616(4) 0.40162(3) 0.09781(3) 0.01632(8) Uani 1 1 d . . . . .
I1 I 0.91339(2) 0.65279(2) 0.06101(2) 0.01972(6) Uani 1 1 d . . . . .
P1 P 0.67471(8) 0.32953(7) 0.14455(5) 0.01200(14) Uani 1 1 d . . . . .
P2 P 0.94302(8) 0.33004(7) 0.24482(5) 0.01210(14) Uani 1 1 d . . . . .
O1 O 0.3982(2) 0.2473(2) 0.34131(16) 0.0235(5) Uani 1 1 d . . . . .
O2 O 0.7652(2) 0.2344(2) 0.47733(15) 0.0221(5) Uani 1 1 d . . . . .
N1 N 0.5540(3) 0.2353(2) 0.43499(17) 0.0155(5) Uani 1 1 d . . . . .
C1 C 0.6427(3) 0.1762(3) 0.1178(2) 0.0165(6) Uani 1 1 d . . . . .
C2 C 0.7605(4) 0.1193(3) 0.0595(2) 0.0204(6) Uani 1 1 d . . . . .
H2 H 0.8481 0.1627 0.0341 0.025 Uiso 1 1 calc R . . . .
C3 C 0.7491(4) -0.0006(3) 0.0387(2) 0.0262(7) Uani 1 1 d . . . . .
H3 H 0.8300 -0.0400 0.0006 0.031 Uiso 1 1 calc R . . . .
C4 C 0.6210(4) -0.0628(3) 0.0730(3) 0.0274(7) Uani 1 1 d . . . . .
H4 H 0.6129 -0.1439 0.0574 0.033 Uiso 1 1 calc R . . . .
C5 C 0.5053(4) -0.0069(3) 0.1298(3) 0.0276(7) Uani 1 1 d . . . . .
H5 H 0.4173 -0.0501 0.1535 0.033 Uiso 1 1 calc R . . . .
C6 C 0.5148(4) 0.1117(3) 0.1533(2) 0.0215(6) Uani 1 1 d . . . . .
H6 H 0.4342 0.1487 0.1934 0.026 Uiso 1 1 calc R . . . .
C7 C 0.5187(3) 0.4311(3) 0.1403(2) 0.0149(5) Uani 1 1 d . . . . .
C8 C 0.4129(3) 0.4085(3) 0.0986(2) 0.0192(6) Uani 1 1 d . . . . .
H8 H 0.4165 0.3325 0.0730 0.023 Uiso 1 1 calc R . . . .
C9 C 0.3029(3) 0.4964(4) 0.0943(2) 0.0252(7) Uani 1 1 d . . . . .
H9 H 0.2304 0.4795 0.0669 0.030 Uiso 1 1 calc R . . . .
C10 C 0.2980(4) 0.6080(4) 0.1295(3) 0.0295(8) Uani 1 1 d . . . . .
H10 H 0.2227 0.6682 0.1256 0.035 Uiso 1 1 calc R . . . .
C11 C 0.4018(4) 0.6332(3) 0.1703(3) 0.0294(8) Uani 1 1 d . . . . .
H11 H 0.3975 0.7100 0.1951 0.035 Uiso 1 1 calc R . . . .
C12 C 0.5130(3) 0.5457(3) 0.1752(2) 0.0217(6) Uani 1 1 d . . . . .
H12 H 0.5855 0.5637 0.2023 0.026 Uiso 1 1 calc R . . . .
C13 C 0.5164(3) 0.2562(3) 0.3493(2) 0.0153(6) Uani 1 1 d . . . . .
C14 C 0.6520(3) 0.2929(3) 0.2721(2) 0.0118(5) Uani 1 1 d . . . . .
C15 C 0.7586(3) 0.2927(3) 0.3125(2) 0.0120(5) Uani 1 1 d . . . . .
C16 C 0.7012(3) 0.2520(3) 0.4180(2) 0.0145(5) Uani 1 1 d . . . . .
C17 C 0.4585(3) 0.1938(3) 0.5258(2) 0.0150(6) Uani 1 1 d . . . . .
C18 C 0.3606(3) 0.1010(3) 0.5362(2) 0.0184(6) Uani 1 1 d . . . . .
H18 H 0.3573 0.0649 0.4827 0.022 Uiso 1 1 calc R . . . .
C19 C 0.2678(3) 0.0608(3) 0.6240(2) 0.0215(6) Uani 1 1 d . . . . .
H19 H 0.1997 -0.0020 0.6310 0.026 Uiso 1 1 calc R . . . .
C20 C 0.2748(4) 0.1132(3) 0.7026(2) 0.0262(7) Uani 1 1 d . . . . .
H20 H 0.2118 0.0855 0.7634 0.031 Uiso 1 1 calc R . . . .
C21 C 0.3726(4) 0.2047(4) 0.6920(2) 0.0268(7) Uani 1 1 d . . . . .
H21 H 0.3776 0.2391 0.7459 0.032 Uiso 1 1 calc R . . . .
C22 C 0.4643(4) 0.2476(3) 0.6037(2) 0.0203(6) Uani 1 1 d . . . . .
H22 H 0.5299 0.3125 0.5964 0.024 Uiso 1 1 calc R . . . .
C23 C 0.9896(3) 0.4372(3) 0.3136(2) 0.0158(6) Uani 1 1 d . . . . .
C24 C 0.8925(4) 0.5340(3) 0.3425(3) 0.0258(7) Uani 1 1 d . . . . .
H24 H 0.8019 0.5394 0.3295 0.031 Uiso 1 1 calc R . . . .
C25 C 0.9276(5) 0.6226(3) 0.3901(3) 0.0345(9) Uani 1 1 d . . . . .
H25 H 0.8612 0.6887 0.4097 0.041 Uiso 1 1 calc R . . . .
C26 C 1.0586(5) 0.6147(4) 0.4089(3) 0.0342(9) Uani 1 1 d . . . . .
H26 H 1.0818 0.6740 0.4430 0.041 Uiso 1 1 calc R . . . .
C27 C 1.1561(4) 0.5212(4) 0.3786(3) 0.0333(9) Uani 1 1 d . . . . .
H27 H 1.2473 0.5179 0.3905 0.040 Uiso 1 1 calc R . . . .
C28 C 1.1236(4) 0.4314(3) 0.3308(2) 0.0233(7) Uani 1 1 d . . . . .
H28 H 1.1917 0.3670 0.3101 0.028 Uiso 1 1 calc R . . . .
C29 C 1.0317(3) 0.1775(3) 0.2710(2) 0.0164(6) Uani 1 1 d . . . . .
C30 C 1.0645(4) 0.1339(3) 0.3565(3) 0.0234(7) Uani 1 1 d . . . . .
H30 H 1.0468 0.1868 0.4041 0.028 Uiso 1 1 calc R . . . .
C31 C 1.1231(4) 0.0132(3) 0.3719(3) 0.0299(8) Uani 1 1 d . . . . .
H31 H 1.1471 -0.0160 0.4297 0.036 Uiso 1 1 calc R . . . .
C32 C 1.1468(4) -0.0651(3) 0.3038(3) 0.0348(9) Uani 1 1 d . . . . .
H32 H 1.1859 -0.1481 0.3151 0.042 Uiso 1 1 calc R . . . .
C33 C 1.1137(5) -0.0227(4) 0.2195(3) 0.0366(9) Uani 1 1 d . . . . .
H33 H 1.1288 -0.0771 0.1732 0.044 Uiso 1 1 calc R . . . .
C34 C 1.0586(4) 0.0988(3) 0.2020(3) 0.0265(7) Uani 1 1 d . . . . .
H34 H 1.0390 0.1286 0.1428 0.032 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 I1 2.6536(4) . ?
Cu1 I1 2.6437(4) 2_765 ?
Cu1 P1 2.3109(8) . ?
Cu1 P2 2.3077(8) . ?
I1 Cu1 2.6437(4) 2_765 ?
P1 C1 1.819(3) . ?
P1 C7 1.815(3) . ?
P1 C14 1.823(3) . ?
P2 C15 1.829(3) . ?
P2 C23 1.815(3) . ?
P2 C29 1.829(3) . ?
O1 C13 1.202(4) . ?
O2 C16 1.199(4) . ?
N1 C13 1.401(4) . ?
N1 C16 1.403(4) . ?
N1 C17 1.426(4) . ?
C1 C2 1.400(4) . ?
C1 C6 1.390(4) . ?
C2 C3 1.388(5) . ?
C3 C4 1.380(5) . ?
C4 C5 1.372(5) . ?
C5 C6 1.388(5) . ?
C7 C8 1.396(4) . ?
C7 C12 1.402(4) . ?
C8 C9 1.384(5) . ?
C9 C10 1.376(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.391(5) . ?
C13 C14 1.510(4) . ?
C14 C15 1.337(4) . ?
C15 C16 1.507(4) . ?
C17 C18 1.384(4) . ?
C17 C22 1.393(4) . ?
C18 C19 1.381(4) . ?
C19 C20 1.398(5) . ?
C20 C21 1.373(5) . ?
C21 C22 1.388(5) . ?
C23 C24 1.393(5) . ?
C23 C28 1.394(4) . ?
C24 C25 1.388(5) . ?
C25 C26 1.375(6) . ?
C26 C27 1.374(6) . ?
C27 C28 1.388(5) . ?
C29 C30 1.394(4) . ?
C29 C34 1.392(4) . ?
C30 C31 1.385(5) . ?
C31 C32 1.381(6) . ?
C32 C33 1.375(6) . ?
C33 C34 1.384(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
I1 Cu1 I1 99.529(14) 2_765 . ?
P1 Cu1 I1 111.94(2) . . ?
P1 Cu1 I1 120.24(2) . 2_765 ?
P2 Cu1 I1 122.24(2) . 2_765 ?
P2 Cu1 I1 110.21(2) . . ?
P2 Cu1 P1 93.10(3) . . ?
Cu1 I1 Cu1 80.470(14) 2_765 . ?
C1 P1 Cu1 118.67(10) . . ?
C1 P1 C14 101.24(13) . . ?
C7 P1 Cu1 123.79(10) . . ?
C7 P1 C1 107.93(14) . . ?
C7 P1 C14 101.13(13) . . ?
C14 P1 Cu1 98.92(9) . . ?
C15 P2 Cu1 99.07(9) . . ?
C23 P2 Cu1 121.58(10) . . ?
C23 P2 C15 101.51(13) . . ?
C23 P2 C29 107.09(14) . . ?
C29 P2 Cu1 122.08(10) . . ?
C29 P2 C15 100.07(13) . . ?
C13 N1 C16 110.3(2) . . ?
C13 N1 C17 124.8(2) . . ?
C16 N1 C17 124.8(2) . . ?
C2 C1 P1 115.5(2) . . ?
C6 C1 P1 125.3(2) . . ?
C6 C1 C2 119.1(3) . . ?
C3 C2 C1 120.0(3) . . ?
C4 C3 C2 120.4(3) . . ?
C5 C4 C3 119.7(3) . . ?
C4 C5 C6 121.1(3) . . ?
C5 C6 C1 119.8(3) . . ?
C8 C7 P1 125.2(2) . . ?
C8 C7 C12 118.6(3) . . ?
C12 C7 P1 116.0(2) . . ?
C9 C8 C7 120.4(3) . . ?
C10 C9 C8 120.4(3) . . ?
C9 C10 C11 120.4(3) . . ?
C10 C11 C12 119.8(3) . . ?
C11 C12 C7 120.4(3) . . ?
O1 C13 N1 125.4(3) . . ?
O1 C13 C14 128.3(3) . . ?
N1 C13 C14 106.3(2) . . ?
C13 C14 P1 127.7(2) . . ?
C15 C14 P1 123.8(2) . . ?
C15 C14 C13 108.4(2) . . ?
C14 C15 P2 123.2(2) . . ?
C14 C15 C16 108.8(2) . . ?
C16 C15 P2 128.0(2) . . ?
O2 C16 N1 125.3(3) . . ?
O2 C16 C15 128.5(3) . . ?
N1 C16 C15 106.1(2) . . ?
C18 C17 N1 120.2(3) . . ?
C18 C17 C22 120.4(3) . . ?
C22 C17 N1 119.4(3) . . ?
C19 C18 C17 120.2(3) . . ?
C18 C19 C20 119.5(3) . . ?
C21 C20 C19 120.0(3) . . ?
C20 C21 C22 120.9(3) . . ?
C21 C22 C17 118.9(3) . . ?
C24 C23 P2 118.3(2) . . ?
C24 C23 C28 119.7(3) . . ?
C28 C23 P2 121.7(2) . . ?
C25 C24 C23 120.2(3) . . ?
C26 C25 C24 119.9(4) . . ?
C27 C26 C25 120.2(3) . . ?
C26 C27 C28 121.1(3) . . ?
C27 C28 C23 119.0(3) . . ?
C30 C29 P2 124.1(2) . . ?
C34 C29 P2 116.3(2) . . ?
C34 C29 C30 119.4(3) . . ?
C31 C30 C29 119.7(3) . . ?
C32 C31 C30 120.5(3) . . ?
C33 C32 C31 120.0(3) . . ?
C32 C33 C34 120.3(4) . . ?
C33 C34 C29 120.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wyx219-2
_database_code_depnum_ccdc_archive 'CCDC 1847919'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C68 H50 Cu N2 O4 P4, O4 S, 2.25(C H2 Cl2), 0.25(O), 0.5(H2 O)'
_chemical_formula_sum            'C70.25 H55.50 Cl4.50 Cu N2 O8.75 P4 S'
_chemical_formula_weight         1446.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8008(3)
_cell_length_b                   13.2596(3)
_cell_length_c                   22.2280(5)
_cell_angle_alpha                93.294(2)
_cell_angle_beta                 105.141(2)
_cell_angle_gamma                109.829(2)
_cell_volume                     3381.32(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27460
_cell_measurement_temperature    170.15
_cell_measurement_theta_max      65.71
_cell_measurement_theta_min      2.08
_shelx_estimated_absorpt_T_max   0.683
_shelx_estimated_absorpt_T_min   0.568
_exptl_absorpt_coefficient_mu    3.750
_exptl_absorpt_correction_T_max  0.7328
_exptl_absorpt_correction_T_min  0.5430
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish red'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1485
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 -1 0.1166
1 2 -1 0.0735
2 0 2 0.0584
2 -2 2 0.0673
2 -2 -1 0.1211
0 0 1 0.0777
-2 0 1 0.0794
-1 -2 -2 0.0761
-2 0 -2 0.0594
-2 2 -2 0.0834
-2 2 1 0.1333
1 -2 0 0.1028
0 0 -1 0.0817

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20010
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        59.999
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_min         3.590
_diffrn_ambient_temperature      170.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Cu Genix 3D'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Cu
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8630
_reflns_number_total             9587
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.247
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         9587
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0915P)²+10.8614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Cl6-C71 = Cl5-C71
 1.76 with sigma of 0.01
 Cl6-Cl5
 2.9 with sigma of 0.01
 O5A-H10B
 1.95 with sigma of 0.01
 H10B-O5B
 1.95 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(Cl5) = Uiso(C71) = Uiso(Cl6)
4. Others
 Fixed Sof: O5A(0.6) O5B(0.4) O8(0.6) Cl3A(0.5) Cl4A(0.5) C70A(0.5) H70A(0.5)
 H70B(0.5) Cl3B(0.5) Cl4B(0.5) C70B(0.5) H70C(0.5) H70D(0.5) Cl5(0.25)
 Cl6(0.25) C71(0.25) H71A(0.25) H71B(0.25) O0AA(0.4) O9(0.25) O10(0.5)
 H10A(0.5) H10B(0.5)
5.a Free rotating group:
 O10(H10A,H10B)
5.b Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C70A(H70A,H70B), C70B(H70C,H70D), C71(H71A,H71B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55),
 C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.23482(5) 0.52636(5) 0.23584(3) 0.02469(18) Uani 1 1 d . . . . .
P1 P 0.05178(9) 0.50672(8) 0.23997(5) 0.0253(3) Uani 1 1 d . . . . .
P2 P 0.24261(9) 0.66251(8) 0.17523(5) 0.0248(2) Uani 1 1 d . . . . .
P3 P 0.34182(9) 0.53683(8) 0.33831(5) 0.0254(3) Uani 1 1 d . . . . .
P4 P 0.30151(9) 0.40310(8) 0.19767(5) 0.0239(2) Uani 1 1 d . . . . .
O1 O -0.1585(3) 0.6157(3) 0.20355(16) 0.0411(8) Uani 1 1 d . . . . .
O2 O 0.0858(3) 0.8070(3) 0.09809(15) 0.0377(7) Uani 1 1 d . . . . .
O3 O 0.5058(3) 0.4169(2) 0.43311(14) 0.0363(7) Uani 1 1 d . . . . .
O4 O 0.4784(3) 0.2600(3) 0.23838(14) 0.0366(7) Uani 1 1 d . . . . .
N1 N -0.0591(3) 0.7237(3) 0.14314(17) 0.0293(8) Uani 1 1 d . . . . .
N2 N 0.5136(3) 0.3243(3) 0.34369(16) 0.0289(8) Uani 1 1 d . . . . .
C1 C -0.0776(4) 0.3849(3) 0.2060(2) 0.0291(9) Uani 1 1 d . . . . .
C2 C -0.0632(4) 0.2983(4) 0.1754(3) 0.0447(12) Uani 1 1 d . . . . .
H2 H 0.0117 0.3050 0.1728 0.054 Uiso 1 1 calc R . . . .
C3 C -0.1567(5) 0.2025(5) 0.1487(3) 0.0608(16) Uani 1 1 d . . . . .
H3 H -0.1462 0.1440 0.1275 0.073 Uiso 1 1 calc R . . . .
C4 C -0.2657(5) 0.1921(4) 0.1530(3) 0.0534(14) Uani 1 1 d . . . . .
H4 H -0.3302 0.1264 0.1345 0.064 Uiso 1 1 calc R . . . .
C5 C -0.2810(4) 0.2763(4) 0.1838(2) 0.0438(12) Uani 1 1 d . . . . .
H5 H -0.3559 0.2682 0.1871 0.053 Uiso 1 1 calc R . . . .
C6 C -0.1879(4) 0.3732(4) 0.2103(2) 0.0353(10) Uani 1 1 d . . . . .
H6 H -0.1992 0.4314 0.2312 0.042 Uiso 1 1 calc R . . . .
C7 C 0.0420(4) 0.5577(4) 0.3154(2) 0.0298(9) Uani 1 1 d . . . . .
C8 C -0.0101(4) 0.4870(4) 0.3525(2) 0.0348(10) Uani 1 1 d . . . . .
H8 H -0.0465 0.4112 0.3372 0.042 Uiso 1 1 calc R . . . .
C9 C -0.0084(4) 0.5281(5) 0.4113(2) 0.0421(12) Uani 1 1 d . . . . .
H9 H -0.0437 0.4801 0.4365 0.050 Uiso 1 1 calc R . . . .
C10 C 0.0439(4) 0.6379(5) 0.4339(2) 0.0468(13) Uani 1 1 d . . . . .
H10 H 0.0446 0.6653 0.4745 0.056 Uiso 1 1 calc R . . . .
C11 C 0.0958(5) 0.7084(4) 0.3971(2) 0.0463(13) Uani 1 1 d . . . . .
H11 H 0.1318 0.7841 0.4125 0.056 Uiso 1 1 calc R . . . .
C12 C 0.0950(4) 0.6683(4) 0.3381(2) 0.0371(11) Uani 1 1 d . . . . .
H12 H 0.1307 0.7165 0.3131 0.045 Uiso 1 1 calc R . . . .
C13 C -0.0769(4) 0.6455(3) 0.1829(2) 0.0301(10) Uani 1 1 d . . . . .
C14 C 0.0253(4) 0.6099(3) 0.19388(19) 0.0274(9) Uani 1 1 d . . . . .
C15 C 0.1003(3) 0.6714(3) 0.16685(19) 0.0258(9) Uani 1 1 d . . . . .
C16 C 0.0480(4) 0.7448(3) 0.1312(2) 0.0288(9) Uani 1 1 d . . . . .
C17 C -0.1352(4) 0.7823(3) 0.1254(2) 0.0291(9) Uani 1 1 d . . . . .
C18 C -0.1418(4) 0.8504(4) 0.1725(2) 0.0376(11) Uani 1 1 d . . . . .
H18 H -0.0941 0.8609 0.2147 0.045 Uiso 1 1 calc R . . . .
C19 C -0.2199(5) 0.9032(4) 0.1566(3) 0.0445(12) Uani 1 1 d . . . . .
H19 H -0.2266 0.9498 0.1883 0.053 Uiso 1 1 calc R . . . .
C20 C -0.2880(4) 0.8878(4) 0.0945(3) 0.0450(12) Uani 1 1 d . . . . .
H20 H -0.3408 0.9245 0.0837 0.054 Uiso 1 1 calc R . . . .
C21 C -0.2796(4) 0.8206(4) 0.0491(3) 0.0445(12) Uani 1 1 d . . . . .
H21 H -0.3268 0.8104 0.0067 0.053 Uiso 1 1 calc R . . . .
C22 C -0.2026(4) 0.7667(4) 0.0641(2) 0.0373(11) Uani 1 1 d . . . . .
H22 H -0.1967 0.7197 0.0322 0.045 Uiso 1 1 calc R . . . .
C23 C 0.3430(4) 0.8022(3) 0.2026(2) 0.0283(9) Uani 1 1 d . . . . .
C24 C 0.3123(4) 0.8790(4) 0.2318(2) 0.0316(10) Uani 1 1 d . . . . .
H24 H 0.2351 0.8600 0.2342 0.038 Uiso 1 1 calc R . . . .
C25 C 0.3924(4) 0.9821(4) 0.2571(2) 0.0397(11) Uani 1 1 d . . . . .
H25 H 0.3699 1.0338 0.2765 0.048 Uiso 1 1 calc R . . . .
C26 C 0.5053(4) 1.0108(4) 0.2547(3) 0.0457(12) Uani 1 1 d . . . . .
H26 H 0.5604 1.0820 0.2721 0.055 Uiso 1 1 calc R . . . .
C27 C 0.5374(4) 0.9354(4) 0.2267(3) 0.0460(13) Uani 1 1 d . . . . .
H27 H 0.6150 0.9550 0.2250 0.055 Uiso 1 1 calc R . . . .
C28 C 0.4575(4) 0.8311(4) 0.2009(2) 0.0373(11) Uani 1 1 d . . . . .
H28 H 0.4808 0.7794 0.1822 0.045 Uiso 1 1 calc R . . . .
C29 C 0.2322(4) 0.6268(4) 0.0924(2) 0.0303(10) Uani 1 1 d . . . . .
C30 C 0.1524(4) 0.5245(4) 0.0620(2) 0.0388(11) Uani 1 1 d . . . . .
H30 H 0.1074 0.4779 0.0843 0.047 Uiso 1 1 calc R . . . .
C31 C 0.1382(5) 0.4902(5) -0.0010(2) 0.0488(13) Uani 1 1 d . . . . .
H31 H 0.0833 0.4204 -0.0217 0.059 Uiso 1 1 calc R . . . .
C32 C 0.2036(6) 0.5574(5) -0.0333(2) 0.0554(15) Uani 1 1 d . . . . .
H32 H 0.1942 0.5340 -0.0762 0.066 Uiso 1 1 calc R . . . .
C33 C 0.2824(6) 0.6581(5) -0.0034(3) 0.0611(16) Uani 1 1 d . . . . .
H33 H 0.3273 0.7043 -0.0259 0.073 Uiso 1 1 calc R . . . .
C34 C 0.2977(5) 0.6938(4) 0.0595(2) 0.0477(13) Uani 1 1 d . . . . .
H34 H 0.3527 0.7637 0.0798 0.057 Uiso 1 1 calc R . . . .
C35 C 0.2677(4) 0.4742(4) 0.3940(2) 0.0286(9) Uani 1 1 d . . . . .
C36 C 0.2064(5) 0.3642(4) 0.3817(3) 0.0433(12) Uani 1 1 d . . . . .
H36 H 0.1980 0.3227 0.3433 0.052 Uiso 1 1 calc R . . . .
C37 C 0.1562(5) 0.3136(4) 0.4267(3) 0.0535(14) Uani 1 1 d . . . . .
H37 H 0.1142 0.2374 0.4191 0.064 Uiso 1 1 calc R . . . .
C38 C 0.1685(5) 0.3756(5) 0.4818(3) 0.0527(14) Uani 1 1 d . . . . .
H38 H 0.1363 0.3413 0.5126 0.063 Uiso 1 1 calc R . . . .
C39 C 0.2255(5) 0.4841(5) 0.4928(2) 0.0479(13) Uani 1 1 d . . . . .
H39 H 0.2304 0.5259 0.5303 0.058 Uiso 1 1 calc R . . . .
C40 C 0.2767(4) 0.5346(4) 0.4497(2) 0.0376(11) Uani 1 1 d . . . . .
H40 H 0.3182 0.6109 0.4581 0.045 Uiso 1 1 calc R . . . .
C41 C 0.4547(4) 0.6631(3) 0.3833(2) 0.0302(10) Uani 1 1 d . . . . .
C42 C 0.5420(4) 0.6701(4) 0.4378(2) 0.0361(11) Uani 1 1 d . . . . .
H42 H 0.5496 0.6058 0.4516 0.043 Uiso 1 1 calc R . . . .
C43 C 0.6173(4) 0.7700(4) 0.4716(2) 0.0458(13) Uani 1 1 d . . . . .
H43 H 0.6771 0.7744 0.5086 0.055 Uiso 1 1 calc R . . . .
C44 C 0.6064(5) 0.8639(4) 0.4522(3) 0.0513(14) Uani 1 1 d . . . . .
H44 H 0.6590 0.9326 0.4757 0.062 Uiso 1 1 calc R . . . .
C45 C 0.5197(5) 0.8585(4) 0.3988(3) 0.0547(15) Uani 1 1 d . . . . .
H45 H 0.5118 0.9232 0.3856 0.066 Uiso 1 1 calc R . . . .
C46 C 0.4435(5) 0.7574(4) 0.3641(2) 0.0430(12) Uani 1 1 d . . . . .
H46 H 0.3837 0.7532 0.3271 0.052 Uiso 1 1 calc R . . . .
C47 C 0.4820(4) 0.3970(3) 0.3769(2) 0.0290(9) Uani 1 1 d . . . . .
C48 C 0.4104(4) 0.4399(3) 0.3273(2) 0.0268(9) Uani 1 1 d . . . . .
C49 C 0.3934(4) 0.3854(3) 0.27039(19) 0.0261(9) Uani 1 1 d . . . . .
C50 C 0.4643(4) 0.3139(3) 0.2787(2) 0.0282(9) Uani 1 1 d . . . . .
C51 C 0.5850(4) 0.2681(3) 0.3743(2) 0.0312(10) Uani 1 1 d . . . . .
C52 C 0.6902(4) 0.2847(4) 0.3632(2) 0.0390(11) Uani 1 1 d . . . . .
H52 H 0.7143 0.3310 0.3344 0.047 Uiso 1 1 calc R . . . .
C53 C 0.7599(5) 0.2326(4) 0.3948(3) 0.0494(13) Uani 1 1 d . . . . .
H53 H 0.8324 0.2428 0.3874 0.059 Uiso 1 1 calc R . . . .
C54 C 0.7253(5) 0.1665(4) 0.4367(3) 0.0549(15) Uani 1 1 d . . . . .
H54 H 0.7736 0.1308 0.4580 0.066 Uiso 1 1 calc R . . . .
C55 C 0.6203(5) 0.1514(4) 0.4481(3) 0.0509(14) Uani 1 1 d . . . . .
H55 H 0.5976 0.1069 0.4779 0.061 Uiso 1 1 calc R . . . .
C56 C 0.5485(5) 0.2012(4) 0.4160(2) 0.0428(12) Uani 1 1 d . . . . .
H56 H 0.4751 0.1895 0.4226 0.051 Uiso 1 1 calc R . . . .
C57 C 0.2054(4) 0.2657(3) 0.1593(2) 0.0269(9) Uani 1 1 d . . . . .
C58 C 0.1412(4) 0.2493(4) 0.0960(2) 0.0317(10) Uani 1 1 d . . . . .
H58 H 0.1527 0.3086 0.0732 0.038 Uiso 1 1 calc R . . . .
C59 C 0.0606(4) 0.1474(4) 0.0658(2) 0.0388(11) Uani 1 1 d . . . . .
H59 H 0.0176 0.1370 0.0226 0.047 Uiso 1 1 calc R . . . .
C60 C 0.0432(4) 0.0611(4) 0.0991(3) 0.0434(12) Uani 1 1 d . . . . .
H60 H -0.0115 -0.0089 0.0787 0.052 Uiso 1 1 calc R . . . .
C61 C 0.1054(4) 0.0769(4) 0.1619(2) 0.0413(12) Uani 1 1 d . . . . .
H61 H 0.0926 0.0176 0.1847 0.050 Uiso 1 1 calc R . . . .
C62 C 0.1865(4) 0.1785(4) 0.1923(2) 0.0330(10) Uani 1 1 d . . . . .
H62 H 0.2290 0.1885 0.2355 0.040 Uiso 1 1 calc R . . . .
C63 C 0.4054(4) 0.4485(3) 0.15300(19) 0.0270(9) Uani 1 1 d . . . . .
C64 C 0.4829(4) 0.5555(4) 0.1703(2) 0.0387(11) Uani 1 1 d . . . . .
H64 H 0.4785 0.6018 0.2030 0.046 Uiso 1 1 calc R . . . .
C65 C 0.5674(4) 0.5951(4) 0.1397(3) 0.0480(13) Uani 1 1 d . . . . .
H65 H 0.6208 0.6681 0.1518 0.058 Uiso 1 1 calc R . . . .
C66 C 0.5730(4) 0.5288(5) 0.0923(3) 0.0474(13) Uani 1 1 d . . . . .
H66 H 0.6297 0.5559 0.0711 0.057 Uiso 1 1 calc R . . . .
C67 C 0.4971(5) 0.4233(5) 0.0754(3) 0.0536(15) Uani 1 1 d . . . . .
H67 H 0.5018 0.3775 0.0426 0.064 Uiso 1 1 calc R . . . .
C68 C 0.4134(4) 0.3824(4) 0.1056(2) 0.0424(12) Uani 1 1 d . . . . .
H68 H 0.3615 0.3088 0.0937 0.051 Uiso 1 1 calc R . . . .
S1 S 0.16707(13) 0.01730(13) 0.34184(7) 0.0576(4) Uani 1 1 d . . . . .
O5A O 0.0604(6) 0.0409(6) 0.3523(4) 0.0680(19) Uiso 0.6 1 d D . . A 1
O5B O 0.0643(10) 0.0884(10) 0.3184(6) 0.071(3) Uiso 0.4 1 d D . . A 2
O6 O 0.2543(4) 0.1104(4) 0.3327(2) 0.0739(12) Uani 1 1 d . . . . .
O7 O 0.1181(4) -0.0736(4) 0.29148(19) 0.0656(11) Uani 1 1 d . . . . .
O8 O 0.2126(7) -0.0206(6) 0.4018(4) 0.066(2) Uiso 0.6 1 d . . . A 1
Cl1 Cl 0.69830(16) 0.77600(15) 0.30638(10) 0.0788(5) Uani 1 1 d . . . . .
Cl2 Cl 0.71261(14) 0.56767(14) 0.33182(8) 0.0690(4) Uani 1 1 d . . . . .
C69 C 0.7876(6) 0.7028(6) 0.3298(4) 0.077(2) Uani 1 1 d . . . . .
H69A H 0.8347 0.7065 0.3005 0.092 Uiso 1 1 calc R . . . .
H69B H 0.8420 0.7375 0.3724 0.092 Uiso 1 1 calc R . . . .
Cl3A Cl 0.3742(3) 0.1018(2) 0.11467(14) 0.0572(7) Uiso 0.5 1 d . . . B 1
Cl4A Cl 0.4148(3) -0.0378(3) 0.02467(15) 0.0643(8) Uiso 0.5 1 d . . . B 1
C70A C 0.3101(11) -0.0219(11) 0.0653(6) 0.054(3) Uiso 0.5 1 d . . . B 1
H70A H 0.2379 -0.0250 0.0338 0.065 Uiso 0.5 1 calc R . . B 1
H70B H 0.2897 -0.0815 0.0900 0.065 Uiso 0.5 1 calc R . . B 1
Cl3B Cl 0.4410(3) 0.1028(3) 0.09364(18) 0.0800(9) Uiso 0.5 1 d . . . C 2
Cl4B Cl 0.2518(4) -0.0760(4) 0.0085(2) 0.0937(11) Uiso 0.5 1 d . . . C 2
C70B C 0.3029(15) 0.0126(15) 0.0851(9) 0.085(5) Uiso 0.5 1 d . . . C 2
H70C H 0.2504 0.0522 0.0867 0.102 Uiso 0.5 1 calc R . . C 2
H70D H 0.3040 -0.0313 0.1197 0.102 Uiso 0.5 1 calc R . . C 2
Cl5 Cl -0.0269(6) -0.1152(6) 0.4805(3) 0.0577(10) Uiso 0.25 1 d D . . D -1
Cl6 Cl -0.0051(6) 0.1107(6) 0.5053(3) 0.0577(10) Uiso 0.25 1 d D . . D -1
C71 C 0.0726(11) 0.0222(9) 0.5054(12) 0.0577(10) Uiso 0.25 1 d D . . D -1
H71A H 0.1248 0.0300 0.5484 0.069 Uiso 0.25 1 calc R . . D -1
H71B H 0.1210 0.0417 0.4766 0.069 Uiso 0.25 1 calc R . . D -1
O0AA O 0.1706(11) 0.0034(10) 0.4037(6) 0.069(3) Uiso 0.4 1 d . . . A 2
O9 O 0.0000 0.0000 0.5000 0.0304(18) Uiso 0.5 2 d S T P E 2
O10 O -0.1044(11) 0.0919(10) 0.3175(6) 0.100(3) Uiso 0.5 1 d . . . . .
H10A H -0.0956 0.1213 0.2843 0.151 Uiso 0.5 1 d G . . . .
H10B H -0.0995 0.0282 0.3136 0.151 Uiso 0.5 1 d DG . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2950(12) . ?
Cu1 P2 2.3047(12) . ?
Cu1 P3 2.2996(12) . ?
Cu1 P4 2.2990(12) . ?
P1 C1 1.820(4) . ?
P1 C7 1.823(4) . ?
P1 C14 1.825(4) . ?
P2 C15 1.827(4) . ?
P2 C23 1.816(4) . ?
P2 C29 1.834(4) . ?
P3 C35 1.823(4) . ?
P3 C41 1.817(4) . ?
P3 C48 1.823(4) . ?
P4 C49 1.813(4) . ?
P4 C57 1.820(4) . ?
P4 C63 1.826(4) . ?
O1 C13 1.203(5) . ?
O2 C16 1.201(5) . ?
O3 C47 1.196(5) . ?
O4 C50 1.203(5) . ?
N1 C13 1.400(6) . ?
N1 C16 1.402(6) . ?
N1 C17 1.433(6) . ?
N2 C47 1.406(6) . ?
N2 C50 1.394(6) . ?
N2 C51 1.432(6) . ?
C1 C2 1.391(7) . ?
C1 C6 1.397(6) . ?
C2 C3 1.382(7) . ?
C3 C4 1.383(8) . ?
C4 C5 1.374(8) . ?
C5 C6 1.387(7) . ?
C7 C8 1.398(6) . ?
C7 C12 1.388(7) . ?
C8 C9 1.379(7) . ?
C9 C10 1.378(8) . ?
C10 C11 1.391(8) . ?
C11 C12 1.383(7) . ?
C13 C14 1.503(6) . ?
C14 C15 1.332(6) . ?
C15 C16 1.509(6) . ?
C17 C18 1.381(7) . ?
C17 C22 1.371(6) . ?
C18 C19 1.390(7) . ?
C19 C20 1.388(8) . ?
C20 C21 1.357(8) . ?
C21 C22 1.388(7) . ?
C23 C24 1.393(6) . ?
C23 C28 1.395(6) . ?
C24 C25 1.377(7) . ?
C25 C26 1.381(7) . ?
C26 C27 1.376(7) . ?
C27 C28 1.390(7) . ?
C29 C30 1.391(7) . ?
C29 C34 1.382(7) . ?
C30 C31 1.393(7) . ?
C31 C32 1.375(8) . ?
C32 C33 1.370(9) . ?
C33 C34 1.391(8) . ?
C35 C36 1.373(7) . ?
C35 C40 1.391(6) . ?
C36 C37 1.408(7) . ?
C37 C38 1.376(8) . ?
C38 C39 1.348(8) . ?
C39 C40 1.377(7) . ?
C41 C42 1.390(6) . ?
C41 C46 1.385(7) . ?
C42 C43 1.375(7) . ?
C43 C44 1.381(8) . ?
C44 C45 1.376(8) . ?
C45 C46 1.394(7) . ?
C47 C48 1.509(6) . ?
C48 C49 1.347(6) . ?
C49 C50 1.508(6) . ?
C51 C52 1.379(7) . ?
C51 C56 1.380(7) . ?
C52 C53 1.384(7) . ?
C53 C54 1.371(9) . ?
C54 C55 1.382(9) . ?
C55 C56 1.383(7) . ?
C57 C58 1.392(6) . ?
C57 C62 1.391(6) . ?
C58 C59 1.389(6) . ?
C59 C60 1.384(7) . ?
C60 C61 1.379(7) . ?
C61 C62 1.389(7) . ?
C63 C64 1.389(6) . ?
C63 C68 1.378(6) . ?
C64 C65 1.395(7) . ?
C65 C66 1.365(8) . ?
C66 C67 1.366(8) . ?
C67 C68 1.384(7) . ?
S1 O5A 1.570(8) . ?
S1 O5B 1.852(12) . ?
S1 O6 1.423(5) . ?
S1 O7 1.437(4) . ?
S1 O8 1.497(8) . ?
S1 O0AA 1.388(12) . ?
Cl1 C69 1.738(7) . ?
Cl2 C69 1.731(7) . ?
Cl3A C70A 1.726(14) . ?
Cl4A C70A 1.859(14) . ?
Cl3B C70B 1.719(17) . ?
Cl4B C70B 1.837(19) . ?
Cl5 C71 1.785(10) . ?
Cl6 C71 1.776(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 92.60(4) . . ?
P1 Cu1 P3 105.51(4) . . ?
P1 Cu1 P4 130.40(4) . . ?
P3 Cu1 P2 128.89(4) . . ?
P4 Cu1 P2 111.08(4) . . ?
P4 Cu1 P3 92.76(4) . . ?
C1 P1 Cu1 124.64(15) . . ?
C1 P1 C7 106.75(19) . . ?
C1 P1 C14 104.60(19) . . ?
C7 P1 Cu1 116.20(14) . . ?
C7 P1 C14 100.3(2) . . ?
C14 P1 Cu1 100.46(14) . . ?
C15 P2 Cu1 100.76(14) . . ?
C15 P2 C29 100.89(19) . . ?
C23 P2 Cu1 123.62(14) . . ?
C23 P2 C15 103.52(19) . . ?
C23 P2 C29 108.0(2) . . ?
C29 P2 Cu1 116.21(15) . . ?
C35 P3 Cu1 119.38(14) . . ?
C35 P3 C48 98.68(19) . . ?
C41 P3 Cu1 121.74(15) . . ?
C41 P3 C35 105.2(2) . . ?
C41 P3 C48 108.2(2) . . ?
C48 P3 Cu1 100.42(14) . . ?
C49 P4 Cu1 100.73(14) . . ?
C49 P4 C57 104.59(19) . . ?
C49 P4 C63 101.17(19) . . ?
C57 P4 Cu1 122.46(14) . . ?
C57 P4 C63 105.87(19) . . ?
C63 P4 Cu1 118.61(14) . . ?
C13 N1 C16 110.8(3) . . ?
C13 N1 C17 122.4(3) . . ?
C16 N1 C17 126.3(3) . . ?
C47 N2 C51 123.0(3) . . ?
C50 N2 C47 111.0(3) . . ?
C50 N2 C51 126.0(3) . . ?
C2 C1 P1 117.0(3) . . ?
C2 C1 C6 119.0(4) . . ?
C6 C1 P1 124.0(3) . . ?
C3 C2 C1 120.7(5) . . ?
C2 C3 C4 119.7(5) . . ?
C5 C4 C3 120.3(5) . . ?
C4 C5 C6 120.5(5) . . ?
C5 C6 C1 119.8(4) . . ?
C8 C7 P1 121.3(3) . . ?
C12 C7 P1 118.7(3) . . ?
C12 C7 C8 119.8(4) . . ?
C9 C8 C7 119.5(5) . . ?
C10 C9 C8 120.9(5) . . ?
C9 C10 C11 119.7(4) . . ?
C12 C11 C10 120.1(5) . . ?
C11 C12 C7 120.0(5) . . ?
O1 C13 N1 125.2(4) . . ?
O1 C13 C14 128.8(4) . . ?
N1 C13 C14 106.0(3) . . ?
C13 C14 P1 127.6(3) . . ?
C15 C14 P1 123.8(3) . . ?
C15 C14 C13 108.5(4) . . ?
C14 C15 P2 122.3(3) . . ?
C14 C15 C16 109.1(4) . . ?
C16 C15 P2 128.5(3) . . ?
O2 C16 N1 125.7(4) . . ?
O2 C16 C15 128.9(4) . . ?
N1 C16 C15 105.4(3) . . ?
C18 C17 N1 117.8(4) . . ?
C22 C17 N1 120.5(4) . . ?
C22 C17 C18 121.6(4) . . ?
C17 C18 C19 118.5(5) . . ?
C20 C19 C18 119.9(5) . . ?
C21 C20 C19 120.4(5) . . ?
C20 C21 C22 120.5(5) . . ?
C17 C22 C21 119.0(5) . . ?
C24 C23 P2 121.4(3) . . ?
C24 C23 C28 118.6(4) . . ?
C28 C23 P2 119.6(3) . . ?
C25 C24 C23 120.8(4) . . ?
C24 C25 C26 120.4(5) . . ?
C27 C26 C25 119.5(4) . . ?
C26 C27 C28 120.7(5) . . ?
C27 C28 C23 119.9(4) . . ?
C30 C29 P2 116.0(3) . . ?
C34 C29 P2 124.6(4) . . ?
C34 C29 C30 119.4(4) . . ?
C29 C30 C31 120.1(5) . . ?
C32 C31 C30 120.0(5) . . ?
C33 C32 C31 119.9(5) . . ?
C32 C33 C34 120.9(5) . . ?
C29 C34 C33 119.6(5) . . ?
C36 C35 P3 118.7(3) . . ?
C36 C35 C40 119.8(4) . . ?
C40 C35 P3 121.4(4) . . ?
C35 C36 C37 119.3(5) . . ?
C38 C37 C36 119.3(5) . . ?
C39 C38 C37 121.3(5) . . ?
C38 C39 C40 120.1(5) . . ?
C39 C40 C35 120.2(5) . . ?
C42 C41 P3 124.5(3) . . ?
C46 C41 P3 115.8(3) . . ?
C46 C41 C42 119.4(4) . . ?
C43 C42 C41 120.1(4) . . ?
C42 C43 C44 120.4(5) . . ?
C45 C44 C43 120.3(5) . . ?
C44 C45 C46 119.5(5) . . ?
C41 C46 C45 120.3(5) . . ?
O3 C47 N2 125.8(4) . . ?
O3 C47 C48 128.4(4) . . ?
N2 C47 C48 105.8(3) . . ?
C47 C48 P3 128.5(3) . . ?
C49 C48 P3 123.1(3) . . ?
C49 C48 C47 108.1(4) . . ?
C48 C49 P4 123.0(3) . . ?
C48 C49 C50 108.8(4) . . ?
C50 C49 P4 128.2(3) . . ?
O4 C50 N2 126.2(4) . . ?
O4 C50 C49 128.0(4) . . ?
N2 C50 C49 105.9(3) . . ?
C52 C51 N2 119.4(4) . . ?
C52 C51 C56 121.5(4) . . ?
C56 C51 N2 119.0(4) . . ?
C51 C52 C53 118.7(5) . . ?
C54 C53 C52 120.5(5) . . ?
C53 C54 C55 120.3(5) . . ?
C54 C55 C56 120.0(5) . . ?
C51 C56 C55 118.9(5) . . ?
C58 C57 P4 118.7(3) . . ?
C62 C57 P4 122.2(3) . . ?
C62 C57 C58 118.9(4) . . ?
C59 C58 C57 120.9(4) . . ?
C60 C59 C58 119.6(4) . . ?
C61 C60 C59 119.9(4) . . ?
C60 C61 C62 120.6(5) . . ?
C61 C62 C57 120.0(4) . . ?
C64 C63 P4 116.7(3) . . ?
C68 C63 P4 124.0(3) . . ?
C68 C63 C64 119.2(4) . . ?
C63 C64 C65 120.1(4) . . ?
C66 C65 C64 119.9(5) . . ?
C65 C66 C67 120.1(5) . . ?
C66 C67 C68 120.8(5) . . ?
C63 C68 C67 120.0(5) . . ?
O6 S1 O5A 113.3(4) . . ?
O6 S1 O5B 87.3(4) . . ?
O6 S1 O7 115.6(3) . . ?
O6 S1 O8 110.7(4) . . ?
O7 S1 O5A 105.4(3) . . ?
O7 S1 O5B 101.1(4) . . ?
O7 S1 O8 108.2(4) . . ?
O8 S1 O5A 102.7(5) . . ?
O0AA S1 O5B 104.6(7) . . ?
O0AA S1 O6 117.2(5) . . ?
O0AA S1 O7 121.6(6) . . ?
Cl2 C69 Cl1 113.8(4) . . ?
Cl3A C70A Cl4A 108.5(7) . . ?
Cl3B C70B Cl4B 107.8(10) . . ?
Cl6 C71 Cl5 110.0(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wyx052filtrate
_database_code_depnum_ccdc_archive 'CCDC 1847921'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H50 Ag N2 O4 P4'
_chemical_formula_sum            'C68 H50 Ag N2 O4 P4'
_chemical_formula_weight         1190.85
_chemical_melting_point          ?
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   15.5703(6)
_cell_length_b                   16.7709(5)
_cell_length_c                   21.7141(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.686(3)
_cell_angle_gamma                90
_cell_volume                     5431.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16447
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.8152
_exptl_absorpt_correction_T_min  0.7059
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRed'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2444
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1360
1 1 0 0.1410
-1 1 0 0.1610
1 -1 0 0.1550
0 0 -1 0.1000
0 0 1 0.1420
1 0 0 0.1360

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13394
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.755
_diffrn_reflns_theta_min         2.251
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4984
_reflns_number_total             5726
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+37.5401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1225
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C2A(0.5) H2A(0.5) C3A(0.5) H3A(0.5) C4A(0.5) H4A(0.5) C5A(0.5)
 H5A(0.5) C6A(0.5) H6A(0.5) C2B(0.5) H2B(0.5) C3B(0.5) H3B(0.5) C4B(0.5)
 H4B(0.5) C5B(0.5) H5B(0.5) C6B(0.5) H6B(0.5) C18A(0.5) H18A(0.5) C19A(0.5)
 H19A(0.5) C20A(0.5) H20A(0.5) C21A(0.5) H21A(0.5) C22A(0.5) H22A(0.5)
 C18B(0.5) H18B(0.5) C19B(0.5) H19B(0.5) C20B(0.5) H20B(0.5) C21B(0.5)
 H21B(0.5) C22B(0.5) H22B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C2B(H2B), C3B(H3B),
 C4B(H4B), C5B(H5B), C6B(H6B), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), C18B(H18B),
 C19B(H19B), C20B(H20B), C21B(H21B), C22B(H22B), C24(H24), C25(H25), C26(H26),
 C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5000 0.68255(3) 0.7500 0.02271(11) Uani 1 2 d S T P . .
P1 P 0.35565(7) 0.73490(6) 0.76125(5) 0.0239(2) Uani 1 1 d . . . . .
P2 P 0.40251(7) 0.61041(6) 0.65303(5) 0.0242(2) Uani 1 1 d . . . . .
O1 O 0.1396(2) 0.6922(2) 0.74114(15) 0.0416(8) Uani 1 1 d . . . . .
O2 O 0.2028(2) 0.5211(2) 0.59425(17) 0.0497(9) Uani 1 1 d . . . . .
N1 N 0.1437(2) 0.6012(2) 0.66070(16) 0.0300(7) Uani 1 1 d . . . . .
C1 C 0.3188(3) 0.8343(3) 0.7319(2) 0.0379(10) Uani 1 1 d . . . . .
C2A C 0.3865(6) 0.8922(6) 0.7487(5) 0.0362(19) Uiso 0.5 1 d . . . A 1
H2A H 0.4459 0.8774 0.7718 0.043 Uiso 0.5 1 calc R . . A 1
C3A C 0.3662(7) 0.9716(6) 0.7311(5) 0.038(2) Uiso 0.5 1 d . . . A 1
H3A H 0.4127 1.0103 0.7389 0.046 Uiso 0.5 1 calc R . . A 1
C4A C 0.2782(9) 0.9937(8) 0.7024(6) 0.039(3) Uiso 0.5 1 d . . . A 1
H4A H 0.2638 1.0473 0.6892 0.046 Uiso 0.5 1 calc R . . A 1
C5A C 0.2076(9) 0.9337(8) 0.6925(6) 0.032(3) Uiso 0.5 1 d . . . A 1
H5A H 0.1464 0.9479 0.6746 0.038 Uiso 0.5 1 calc R . . A 1
C6A C 0.2314(9) 0.8570(8) 0.7096(6) 0.029(3) Uiso 0.5 1 d . . . A 1
H6A H 0.1858 0.8182 0.7058 0.035 Uiso 0.5 1 calc R . . A 1
C2B C 0.3835(9) 0.8781(8) 0.7106(6) 0.065(3) Uiso 0.5 1 d . . . A 2
H2B H 0.4373 0.8534 0.7081 0.077 Uiso 0.5 1 calc R . . A 2
C3B C 0.3655(12) 0.9594(10) 0.6929(8) 0.090(5) Uiso 0.5 1 d . . . A 2
H3B H 0.4111 0.9926 0.6857 0.108 Uiso 0.5 1 calc R . . A 2
C4B C 0.2842(11) 0.9884(10) 0.6868(7) 0.054(4) Uiso 0.5 1 d . . . A 2
H4B H 0.2727 1.0427 0.6748 0.065 Uiso 0.5 1 calc R . . A 2
C5B C 0.2218(10) 0.9471(9) 0.6960(7) 0.042(4) Uiso 0.5 1 d . . . A 2
H5B H 0.1635 0.9697 0.6867 0.050 Uiso 0.5 1 calc R . . A 2
C6B C 0.2353(11) 0.8670(9) 0.7202(7) 0.041(4) Uiso 0.5 1 d . . . A 2
H6B H 0.1873 0.8374 0.7278 0.049 Uiso 0.5 1 calc R . . A 2
C7 C 0.3397(3) 0.7306(3) 0.8405(2) 0.0348(10) Uani 1 1 d . . . . .
C8 C 0.3567(3) 0.6586(3) 0.8731(2) 0.0396(11) Uani 1 1 d . . . . .
H8 H 0.3700 0.6126 0.8521 0.048 Uiso 1 1 calc R . . . .
C9 C 0.3543(4) 0.6538(4) 0.9366(2) 0.0572(16) Uani 1 1 d . . . . .
H9 H 0.3640 0.6041 0.9585 0.069 Uiso 1 1 calc R . . . .
C10 C 0.3378(5) 0.7213(6) 0.9674(3) 0.085(3) Uani 1 1 d . . . . .
H10 H 0.3377 0.7186 1.0111 0.102 Uiso 1 1 calc R . . . .
C11 C 0.3216(6) 0.7920(6) 0.9351(3) 0.097(3) Uani 1 1 d . . . . .
H11 H 0.3098 0.8383 0.9565 0.116 Uiso 1 1 calc R . . . .
C12 C 0.3221(4) 0.7970(4) 0.8723(3) 0.0651(18) Uani 1 1 d . . . . .
H12 H 0.3102 0.8467 0.8505 0.078 Uiso 1 1 calc R . . . .
C13 C 0.1807(3) 0.6576(2) 0.70904(19) 0.0284(9) Uani 1 1 d . . . . .
C14 C 0.2759(3) 0.6653(2) 0.71288(18) 0.0246(8) Uani 1 1 d . . . . .
C15 C 0.2958(3) 0.6138(2) 0.66966(19) 0.0269(8) Uani 1 1 d . . . . .
C16 C 0.2126(3) 0.5715(3) 0.6359(2) 0.0315(9) Uani 1 1 d . . . . .
C17 C 0.0504(3) 0.5845(3) 0.6341(2) 0.0361(10) Uani 1 1 d . . . . .
C18A C -0.0169(8) 0.6326(7) 0.6525(6) 0.037(3) Uiso 0.5 1 d . . . B 1
H18A H 0.0024 0.6693 0.6871 0.044 Uiso 0.5 1 calc R . . B 1
C19A C -0.1061(9) 0.6266(8) 0.6216(6) 0.036(3) Uiso 0.5 1 d . . . B 1
H19A H -0.1487 0.6556 0.6365 0.043 Uiso 0.5 1 calc R . . B 1
C20A C -0.1333(9) 0.5783(8) 0.5690(6) 0.053(3) Uiso 0.5 1 d . . . B 1
H20A H -0.1936 0.5814 0.5428 0.063 Uiso 0.5 1 calc R . . B 1
C21A C -0.0746(10) 0.5237(10) 0.5523(7) 0.073(4) Uiso 0.5 1 d . . . B 1
H21A H -0.0963 0.4813 0.5229 0.088 Uiso 0.5 1 calc R . . B 1
C22A C 0.0178(9) 0.5352(8) 0.5814(7) 0.063(3) Uiso 0.5 1 d . . . B 1
H22A H 0.0594 0.5082 0.5642 0.076 Uiso 0.5 1 calc R . . B 1
C18B C -0.0117(8) 0.6356(7) 0.6377(6) 0.031(3) Uiso 0.5 1 d . . . B 2
H18B H 0.0042 0.6844 0.6603 0.037 Uiso 0.5 1 calc R . . B 2
C19B C -0.1027(10) 0.6171(9) 0.6074(7) 0.048(4) Uiso 0.5 1 d . . . B 2
H19B H -0.1469 0.6561 0.6075 0.057 Uiso 0.5 1 calc R . . B 2
C20B C -0.1295(8) 0.5467(7) 0.5785(5) 0.045(3) Uiso 0.5 1 d . . . B 2
H20B H -0.1912 0.5351 0.5597 0.053 Uiso 0.5 1 calc R . . B 2
C21B C -0.0639(8) 0.4918(7) 0.5771(6) 0.051(3) Uiso 0.5 1 d . . . B 2
H21B H -0.0810 0.4422 0.5561 0.061 Uiso 0.5 1 calc R . . B 2
C22B C 0.0267(7) 0.5075(6) 0.6056(5) 0.039(2) Uiso 0.5 1 d . . . B 2
H22B H 0.0712 0.4685 0.6062 0.047 Uiso 0.5 1 calc R . . B 2
C23 C 0.3795(3) 0.6589(3) 0.57501(19) 0.0290(9) Uani 1 1 d . . . . .
C24 C 0.4255(3) 0.7283(3) 0.5692(2) 0.0385(10) Uani 1 1 d . . . . .
H24 H 0.4679 0.7500 0.6060 0.046 Uiso 1 1 calc R . . . .
C25 C 0.4101(4) 0.7662(3) 0.5105(3) 0.0541(14) Uani 1 1 d . . . . .
H25 H 0.4418 0.8136 0.5070 0.065 Uiso 1 1 calc R . . . .
C26 C 0.3480(4) 0.7347(4) 0.4568(2) 0.0564(16) Uani 1 1 d . . . . .
H26 H 0.3372 0.7604 0.4164 0.068 Uiso 1 1 calc R . . . .
C27 C 0.3021(4) 0.6664(4) 0.4621(2) 0.0514(14) Uani 1 1 d . . . . .
H27 H 0.2592 0.6456 0.4252 0.062 Uiso 1 1 calc R . . . .
C28 C 0.3177(3) 0.6279(3) 0.5202(2) 0.0383(10) Uani 1 1 d . . . . .
H28 H 0.2864 0.5800 0.5231 0.046 Uiso 1 1 calc R . . . .
C29 C 0.4226(3) 0.5070(3) 0.63666(19) 0.0304(9) Uani 1 1 d . . . . .
C30 C 0.4022(4) 0.4456(3) 0.6722(2) 0.0462(12) Uani 1 1 d . . . . .
H30 H 0.3703 0.4562 0.7026 0.055 Uiso 1 1 calc R . . . .
C31 C 0.4285(4) 0.3679(3) 0.6636(3) 0.0594(16) Uani 1 1 d . . . . .
H31 H 0.4142 0.3257 0.6882 0.071 Uiso 1 1 calc R . . . .
C32 C 0.4747(4) 0.3520(3) 0.6200(3) 0.0596(16) Uani 1 1 d . . . . .
H32 H 0.4931 0.2990 0.6148 0.072 Uiso 1 1 calc R . . . .
C33 C 0.4945(4) 0.4126(3) 0.5838(3) 0.0543(14) Uani 1 1 d . . . . .
H33 H 0.5258 0.4015 0.5532 0.065 Uiso 1 1 calc R . . . .
C34 C 0.4688(3) 0.4898(3) 0.5920(2) 0.0405(11) Uani 1 1 d . . . . .
H34 H 0.4828 0.5315 0.5669 0.049 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P1 2.4895(10) . ?
Ag1 P1 2.4895(10) 2_656 ?
Ag1 P2 2.5230(10) 2_656 ?
Ag1 P2 2.5231(10) . ?
P1 C1 1.817(4) . ?
P1 C7 1.809(4) . ?
P1 C14 1.806(4) . ?
P2 C15 1.799(4) . ?
P2 C23 1.819(4) . ?
P2 C29 1.816(4) . ?
O1 C13 1.220(5) . ?
O2 C16 1.215(5) . ?
N1 C13 1.407(5) . ?
N1 C16 1.422(5) . ?
N1 C17 1.429(5) . ?
C1 C2A 1.402(10) . ?
C1 C6A 1.362(14) . ?
C1 C2B 1.426(14) . ?
C1 C6B 1.366(16) . ?
C2A C3A 1.396(13) . ?
C3A C4A 1.384(16) . ?
C4A C5A 1.459(18) . ?
C5A C6A 1.361(19) . ?
C2B C3B 1.42(2) . ?
C3B C4B 1.33(2) . ?
C4B C5B 1.26(2) . ?
C5B C6B 1.44(2) . ?
C7 C8 1.385(7) . ?
C7 C12 1.380(7) . ?
C8 C9 1.392(6) . ?
C9 C10 1.376(10) . ?
C10 C11 1.364(11) . ?
C11 C12 1.368(8) . ?
C13 C14 1.466(6) . ?
C14 C15 1.374(5) . ?
C15 C16 1.474(5) . ?
C17 C18A 1.465(14) . ?
C17 C22A 1.384(14) . ?
C17 C18B 1.310(12) . ?
C17 C22B 1.434(11) . ?
C18A C19A 1.362(17) . ?
C19A C20A 1.366(18) . ?
C20A C21A 1.41(2) . ?
C21A C22A 1.409(19) . ?
C18B C19B 1.415(19) . ?
C19B C20B 1.346(19) . ?
C20B C21B 1.381(17) . ?
C21B C22B 1.393(15) . ?
C23 C24 1.392(6) . ?
C23 C28 1.398(6) . ?
C24 C25 1.382(7) . ?
C25 C26 1.388(8) . ?
C26 C27 1.371(9) . ?
C27 C28 1.377(7) . ?
C29 C30 1.378(7) . ?
C29 C34 1.394(6) . ?
C30 C31 1.393(7) . ?
C31 C32 1.370(9) . ?
C32 C33 1.373(8) . ?
C33 C34 1.380(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
P1 Ag1 P1 138.70(5) . 2_656 ?
P1 Ag1 P2 115.53(3) . 2_656 ?
P1 Ag1 P2 84.67(3) . . ?
P1 Ag1 P2 115.53(3) 2_656 . ?
P1 Ag1 P2 84.68(3) 2_656 2_656 ?
P2 Ag1 P2 122.70(5) 2_656 . ?
C1 P1 Ag1 119.46(16) . . ?
C7 P1 Ag1 116.97(15) . . ?
C7 P1 C1 104.8(2) . . ?
C14 P1 Ag1 101.79(13) . . ?
C14 P1 C1 107.1(2) . . ?
C14 P1 C7 105.5(2) . . ?
C15 P2 Ag1 100.72(13) . . ?
C15 P2 C23 103.09(18) . . ?
C15 P2 C29 106.9(2) . . ?
C23 P2 Ag1 118.25(15) . . ?
C29 P2 Ag1 121.67(13) . . ?
C29 P2 C23 104.07(19) . . ?
C13 N1 C16 109.0(3) . . ?
C13 N1 C17 125.7(4) . . ?
C16 N1 C17 124.7(3) . . ?
C2A C1 P1 114.0(5) . . ?
C6A C1 P1 124.3(7) . . ?
C6A C1 C2A 119.9(8) . . ?
C2B C1 P1 113.9(6) . . ?
C6B C1 P1 128.4(8) . . ?
C6B C1 C2B 117.1(9) . . ?
C3A C2A C1 119.7(8) . . ?
C4A C3A C2A 119.7(10) . . ?
C3A C4A C5A 119.2(11) . . ?
C6A C5A C4A 118.5(12) . . ?
C5A C6A C1 121.9(12) . . ?
C3B C2B C1 118.6(13) . . ?
C4B C3B C2B 119.1(17) . . ?
C5B C4B C3B 122.8(17) . . ?
C4B C5B C6B 122.4(15) . . ?
C1 C6B C5B 118.3(13) . . ?
C8 C7 P1 117.5(3) . . ?
C12 C7 P1 123.0(4) . . ?
C12 C7 C8 119.0(5) . . ?
C7 C8 C9 120.1(5) . . ?
C10 C9 C8 119.7(6) . . ?
C11 C10 C9 119.9(5) . . ?
C10 C11 C12 120.9(6) . . ?
C11 C12 C7 120.5(6) . . ?
O1 C13 N1 125.2(4) . . ?
O1 C13 C14 127.8(4) . . ?
N1 C13 C14 107.0(3) . . ?
C13 C14 P1 127.2(3) . . ?
C15 C14 P1 123.4(3) . . ?
C15 C14 C13 109.2(3) . . ?
C14 C15 P2 124.0(3) . . ?
C14 C15 C16 107.7(4) . . ?
C16 C15 P2 127.9(3) . . ?
O2 C16 N1 125.3(4) . . ?
O2 C16 C15 127.6(4) . . ?
N1 C16 C15 107.1(3) . . ?
N1 C17 C18A 120.3(6) . . ?
N1 C17 C22B 117.2(6) . . ?
C22A C17 N1 122.6(7) . . ?
C22A C17 C18A 115.7(8) . . ?
C18B C17 N1 122.0(6) . . ?
C18B C17 C22B 120.8(7) . . ?
C19A C18A C17 122.2(11) . . ?
C18A C19A C20A 118.9(13) . . ?
C19A C20A C21A 122.1(13) . . ?
C22A C21A C20A 116.7(14) . . ?
C17 C22A C21A 122.5(12) . . ?
C17 C18B C19B 119.1(11) . . ?
C20B C19B C18B 122.9(13) . . ?
C19B C20B C21B 117.6(12) . . ?
C20B C21B C22B 121.7(11) . . ?
C21B C22B C17 117.6(9) . . ?
C24 C23 P2 119.3(3) . . ?
C24 C23 C28 118.7(4) . . ?
C28 C23 P2 122.0(4) . . ?
C25 C24 C23 120.7(5) . . ?
C24 C25 C26 119.6(5) . . ?
C27 C26 C25 120.1(5) . . ?
C26 C27 C28 120.6(5) . . ?
C27 C28 C23 120.2(5) . . ?
C30 C29 P2 121.6(4) . . ?
C30 C29 C34 118.9(4) . . ?
C34 C29 P2 119.1(3) . . ?
C29 C30 C31 120.0(5) . . ?
C32 C31 C30 120.5(5) . . ?
C31 C32 C33 120.0(5) . . ?
C32 C33 C34 120.0(5) . . ?
C33 C34 C29 120.6(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wyx110-1_dcm_tol
_database_code_depnum_ccdc_archive 'CCDC 1847924'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H50 Au N2 O4 P4, 2(C7 H8), Cl'
_chemical_formula_sum            'C82 H66 Au Cl N2 O4 P4'
_chemical_formula_weight         1499.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6909(4)
_cell_length_b                   15.5366(5)
_cell_length_c                   20.1956(7)
_cell_angle_alpha                75.302(3)
_cell_angle_beta                 74.805(3)
_cell_angle_gamma                89.165(3)
_cell_volume                     3418.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23934
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      70.87
_cell_measurement_theta_min      5.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.712
_exptl_absorpt_correction_T_max  0.7950
_exptl_absorpt_correction_T_min  0.3786
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0930
0 1 -1 0.0780
1 0 0 0.1110
-1 0 0 0.1370
0 1 1 0.0210
0 -1 -1 0.0200

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20533
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         65.994
_diffrn_reflns_theta_min         5.196
_diffrn_ambient_temperature      180.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '2.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Cu Genix 3D'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Cu
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9333
_reflns_number_total             11271
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         5.623
_refine_diff_density_min         -2.273
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         11271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0905
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2356
_refine_ls_wR_factor_ref         0.2469
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C64(H64), C36(H36), C8(H8), C30(H30), C12(H12), C9(H9), C18(H18), C19(H19),
 C65(H65), C34(H34), C40(H40), C52(H52), C58(H58), C20(H20), C33(H33), C6(H6),
 C62(H62), C68(H68), C37(H37), C38(H38), C2(H2), C10(H10), C42(H42), C46(H46),
 C24(H24), C5(H5), C53(H53), C4(H4), C54(H54), C67(H67), C59(H59), C28(H28),
 C3(H3), C21(H21), C22(H22), C60(H60), C66(H66), C11(H11), C55(H55), C56(H56),
 C61(H61), C32(H32), C31(H31), C43(H43), C45(H45), C44(H44), C25(H25), C27(H27),
  C26(H26), C79(H79), C82(H82), C39(H39), C80(H80), C78(H78), C72(H72),
 C71(H71), C74(H74), C75(H75), C73(H73), C81(H81)
2.b Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C69(H69A,H69B,H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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
Au1 Au 0.57822(3) 0.65815(2) 0.69284(2) 0.03842(18) Uani 1 1 d . . . . .
P4 P 0.62325(19) 0.50910(15) 0.74766(11) 0.0380(5) Uani 1 1 d . . . . .
P2 P 0.64784(18) 0.69583(15) 0.56544(11) 0.0367(5) Uani 1 1 d . . . . .
P1 P 0.38998(19) 0.71592(15) 0.68066(11) 0.0388(5) Uani 1 1 d . . . . .
P3 P 0.65537(19) 0.70835(15) 0.77599(11) 0.0377(5) Uani 1 1 d . . . . .
O1 O 0.2370(6) 0.8260(5) 0.5618(4) 0.0528(17) Uani 1 1 d . . . . .
N2 N 0.7783(7) 0.5024(5) 0.9070(4) 0.0410(17) Uani 1 1 d . . . . .
O3 O 0.7760(6) 0.6474(4) 0.9189(4) 0.0457(15) Uani 1 1 d . . . . .
O4 O 0.7337(6) 0.3772(5) 0.8737(4) 0.0514(16) Uani 1 1 d . . . . .
O2 O 0.5872(6) 0.7854(5) 0.4094(3) 0.0506(16) Uani 1 1 d . . . . .
N1 N 0.3968(7) 0.8119(5) 0.4695(4) 0.0394(16) Uani 1 1 d . . . . .
C7 C 0.2606(8) 0.6374(6) 0.7063(4) 0.0392(19) Uani 1 1 d . . . . .
C13 C 0.3361(8) 0.8030(6) 0.5407(5) 0.0390(19) Uani 1 1 d . . . . .
C14 C 0.4196(8) 0.7593(6) 0.5840(5) 0.0392(19) Uani 1 1 d . . . . .
C48 C 0.6929(8) 0.6059(6) 0.8314(5) 0.0404(19) Uani 1 1 d . . . . .
C64 C 0.8342(9) 0.5193(7) 0.6437(6) 0.051(2) Uani 1 1 d . . . . .
H64 H 0.8242 0.5816 0.6344 0.062 Uiso 1 1 calc R . . . .
C36 C 0.4891(10) 0.7151(7) 0.9046(5) 0.049(2) Uani 1 1 d . . . . .
H36 H 0.4965 0.6528 0.9208 0.059 Uiso 1 1 calc R . . . .
C35 C 0.5579(8) 0.7631(6) 0.8371(5) 0.0382(18) Uani 1 1 d . . . . .
C8 C 0.2746(8) 0.5481(7) 0.7306(5) 0.043(2) Uani 1 1 d . . . . .
H8 H 0.3510 0.5277 0.7324 0.051 Uiso 1 1 calc R . . . .
C57 C 0.5111(8) 0.4181(6) 0.7906(5) 0.043(2) Uani 1 1 d . . . . .
C50 C 0.7300(8) 0.4562(7) 0.8680(5) 0.042(2) Uani 1 1 d . . . . .
C47 C 0.7518(8) 0.5926(6) 0.8917(5) 0.041(2) Uani 1 1 d . . . . .
C30 C 0.6021(9) 0.5221(7) 0.5630(5) 0.048(2) Uani 1 1 d . . . . .
H30 H 0.5527 0.5172 0.6096 0.057 Uiso 1 1 calc R . . . .
C12 C 0.1489(9) 0.6671(7) 0.7017(6) 0.050(2) Uani 1 1 d . . . . .
H12 H 0.1390 0.7290 0.6857 0.060 Uiso 1 1 calc R . . . .
C16 C 0.5131(8) 0.7828(6) 0.4639(5) 0.044(2) Uani 1 1 d . . . . .
C9 C 0.1761(10) 0.4865(7) 0.7529(5) 0.052(2) Uani 1 1 d . . . . .
H9 H 0.1851 0.4249 0.7714 0.062 Uiso 1 1 calc R . . . .
C18 C 0.3126(9) 0.9403(7) 0.4059(6) 0.051(2) Uani 1 1 d . . . . .
H18 H 0.3098 0.9680 0.4431 0.061 Uiso 1 1 calc R . . . .
C1 C 0.3331(8) 0.8114(6) 0.7154(5) 0.044(2) Uani 1 1 d . . . . .
C51 C 0.8313(8) 0.4582(6) 0.9620(5) 0.0396(19) Uani 1 1 d . . . . .
C15 C 0.5226(8) 0.7484(6) 0.5388(5) 0.042(2) Uani 1 1 d . . . . .
C49 C 0.6803(8) 0.5255(6) 0.8185(5) 0.041(2) Uani 1 1 d . . . . .
C29 C 0.6633(8) 0.6030(7) 0.5239(5) 0.044(2) Uani 1 1 d . . . . .
C19 C 0.2742(9) 0.9832(7) 0.3473(6) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.2429 1.0404 0.3448 0.064 Uiso 1 1 calc R . . . .
C63 C 0.7506(9) 0.4599(6) 0.6971(5) 0.045(2) Uani 1 1 d . . . . .
C65 C 0.9331(10) 0.4860(8) 0.6040(6) 0.059(3) Uani 1 1 d . . . . .
H65 H 0.9894 0.5258 0.5665 0.071 Uiso 1 1 calc R . . . .
C34 C 0.7305(9) 0.6104(7) 0.4561(5) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.7693 0.6659 0.4278 0.059 Uiso 1 1 calc R . . . .
C40 C 0.5455(9) 0.8554(7) 0.8138(6) 0.049(2) Uani 1 1 d . . . . .
H40 H 0.5897 0.8883 0.7680 0.059 Uiso 1 1 calc R . . . .
C52 C 0.7828(9) 0.4656(7) 1.0313(5) 0.052(2) Uani 1 1 d . . . . .
H52 H 0.7152 0.4993 1.0423 0.062 Uiso 1 1 calc R . . . .
C17 C 0.3548(8) 0.8568(7) 0.4091(5) 0.044(2) Uani 1 1 d . . . . .
C58 C 0.4443(9) 0.4116(7) 0.8607(6) 0.052(2) Uani 1 1 d . . . . .
H58 H 0.4637 0.4489 0.8874 0.063 Uiso 1 1 calc R . . . .
C20 C 0.2805(10) 0.9449(8) 0.2936(6) 0.064(3) Uani 1 1 d . . . . .
H20 H 0.2559 0.9762 0.2532 0.077 Uiso 1 1 calc R . . . .
C33 C 0.7418(10) 0.5351(9) 0.4285(7) 0.063(3) Uani 1 1 d . . . . .
H33 H 0.7904 0.5400 0.3818 0.075 Uiso 1 1 calc R . . . .
C6 C 0.3654(11) 0.8983(8) 0.6752(6) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.4175 0.9094 0.6288 0.066 Uiso 1 1 calc R . . . .
C62 C 0.4789(10) 0.3655(7) 0.7520(6) 0.051(2) Uani 1 1 d . . . . .
H62 H 0.5224 0.3722 0.7039 0.062 Uiso 1 1 calc R . . . .
C68 C 0.7676(9) 0.3688(7) 0.7137(6) 0.051(2) Uani 1 1 d . . . . .
H68 H 0.7122 0.3287 0.7516 0.061 Uiso 1 1 calc R . . . .
C37 C 0.4107(10) 0.7596(9) 0.9471(6) 0.063(3) Uani 1 1 d . . . . .
H37 H 0.3633 0.7274 0.9923 0.076 Uiso 1 1 calc R . . . .
C38 C 0.4010(10) 0.8505(8) 0.9240(6) 0.058(3) Uani 1 1 d . . . . .
H38 H 0.3478 0.8809 0.9534 0.070 Uiso 1 1 calc R . . . .
C2 C 0.2608(9) 0.7951(8) 0.7838(5) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.2398 0.7356 0.8116 0.062 Uiso 1 1 calc R . . . .
C10 C 0.0664(9) 0.5166(7) 0.7474(6) 0.052(2) Uani 1 1 d . . . . .
H10 H -0.0005 0.4755 0.7624 0.063 Uiso 1 1 calc R . . . .
C23 C 0.7702(8) 0.7750(6) 0.5152(5) 0.0399(19) Uani 1 1 d . . . . .
C42 C 0.8578(8) 0.7906(6) 0.6743(5) 0.042(2) Uani 1 1 d . . . . .
H42 H 0.8286 0.7651 0.6435 0.050 Uiso 1 1 calc R . . . .
C46 C 0.8361(9) 0.8160(7) 0.7887(6) 0.050(2) Uani 1 1 d . . . . .
H46 H 0.7914 0.8078 0.8367 0.060 Uiso 1 1 calc R . . . .
C41 C 0.7936(8) 0.7772(6) 0.7446(5) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.7541(9) 0.8658(7) 0.4968(5) 0.047(2) Uani 1 1 d . . . . .
H24 H 0.6758 0.8859 0.5055 0.056 Uiso 1 1 calc R . . . .
C5 C 0.3222(13) 0.9683(9) 0.7023(7) 0.069(3) Uani 1 1 d . . . . .
H5 H 0.3422 1.0278 0.6741 0.083 Uiso 1 1 calc R . . . .
C53 C 0.8363(12) 0.4223(9) 1.0834(6) 0.063(3) Uani 1 1 d . . . . .
H53 H 0.8043 0.4259 1.1309 0.075 Uiso 1 1 calc R . . . .
C4 C 0.2513(11) 0.9527(9) 0.7692(7) 0.065(3) Uani 1 1 d . . . . .
H4 H 0.2226 1.0017 0.7877 0.078 Uiso 1 1 calc R . . . .
C54 C 0.9346(10) 0.3744(8) 1.0675(6) 0.064(3) Uani 1 1 d . . . . .
H54 H 0.9713 0.3466 1.1036 0.076 Uiso 1 1 calc R . . . .
C67 C 0.8668(10) 0.3380(8) 0.6737(7) 0.059(3) Uani 1 1 d . . . . .
H67 H 0.8786 0.2759 0.6841 0.071 Uiso 1 1 calc R . . . .
C59 C 0.3483(11) 0.3485(8) 0.8902(6) 0.063(3) Uani 1 1 d . . . . .
H59 H 0.3041 0.3416 0.9381 0.075 Uiso 1 1 calc R . . . .
C28 C 0.8864(9) 0.7476(7) 0.5016(5) 0.048(2) Uani 1 1 d . . . . .
H28 H 0.9004 0.6860 0.5144 0.058 Uiso 1 1 calc R . . . .
C3 C 0.2192(10) 0.8658(9) 0.8117(6) 0.062(3) Uani 1 1 d . . . . .
H3 H 0.1697 0.8556 0.8588 0.075 Uiso 1 1 calc R . . . .
C21 C 0.3217(15) 0.8620(9) 0.2965(7) 0.077(4) Uani 1 1 d . . . . .
H21 H 0.3248 0.8353 0.2586 0.092 Uiso 1 1 calc R . . . .
C22 C 0.3596(12) 0.8159(7) 0.3559(6) 0.059(3) Uani 1 1 d . . . . .
H22 H 0.3879 0.7578 0.3591 0.071 Uiso 1 1 calc R . . . .
C60 C 0.3169(11) 0.2969(8) 0.8517(7) 0.065(3) Uani 1 1 d . . . . .
H60 H 0.2490 0.2567 0.8721 0.078 Uiso 1 1 calc R . . . .
C66 C 0.9493(10) 0.3956(8) 0.6191(7) 0.061(3) Uani 1 1 d . . . . .
H66 H 1.0166 0.3731 0.5921 0.074 Uiso 1 1 calc R . . . .
C11 C 0.0529(10) 0.6071(8) 0.7201(6) 0.057(3) Uani 1 1 d . . . . .
H11 H -0.0218 0.6271 0.7142 0.069 Uiso 1 1 calc R . . . .
C55 C 0.9794(10) 0.3668(8) 1.0005(6) 0.062(3) Uani 1 1 d . . . . .
H55 H 1.0463 0.3322 0.9904 0.075 Uiso 1 1 calc R . . . .
C56 C 0.9298(10) 0.4083(8) 0.9459(6) 0.057(3) Uani 1 1 d . . . . .
H56 H 0.9622 0.4029 0.8989 0.069 Uiso 1 1 calc R . . . .
C61 C 0.3843(11) 0.3030(7) 0.7821(7) 0.061(3) Uani 1 1 d . . . . .
H61 H 0.3654 0.2649 0.7560 0.074 Uiso 1 1 calc R . . . .
C32 C 0.6833(11) 0.4537(9) 0.4684(7) 0.063(3) Uani 1 1 d . . . . .
H32 H 0.6925 0.4029 0.4499 0.076 Uiso 1 1 calc R . . . .
C31 C 0.6119(12) 0.4490(8) 0.5352(6) 0.066(3) Uani 1 1 d . . . . .
H31 H 0.5686 0.3947 0.5626 0.079 Uiso 1 1 calc R . . . .
C43 C 0.9652(8) 0.8414(7) 0.6487(6) 0.046(2) Uani 1 1 d . . . . .
H43 H 1.0088 0.8506 0.6004 0.055 Uiso 1 1 calc R . . . .
C45 C 0.9427(9) 0.8665(7) 0.7640(6) 0.050(2) Uani 1 1 d . . . . .
H45 H 0.9712 0.8929 0.7947 0.060 Uiso 1 1 calc R . . . .
C44 C 1.0079(9) 0.8779(7) 0.6929(6) 0.050(2) Uani 1 1 d . . . . .
H44 H 1.0820 0.9112 0.6755 0.060 Uiso 1 1 calc R . . . .
C25 C 0.8497(10) 0.9282(8) 0.4661(6) 0.057(3) Uani 1 1 d . . . . .
H25 H 0.8360 0.9900 0.4553 0.068 Uiso 1 1 calc R . . . .
C27 C 0.9828(8) 0.8105(8) 0.4690(6) 0.054(2) Uani 1 1 d . . . . .
H27 H 1.0616 0.7914 0.4589 0.064 Uiso 1 1 calc R . . . .
C26 C 0.9618(10) 0.9014(8) 0.4514(6) 0.062(3) Uani 1 1 d . . . . .
H26 H 1.0266 0.9442 0.4292 0.074 Uiso 1 1 calc R . . . .
C79 C 1.1108(12) 0.2397(9) 0.7408(8) 0.072(3) Uani 1 1 d . . . . .
H79 H 1.1728 0.2851 0.7215 0.086 Uiso 1 1 calc R . . . .
C82 C 0.9365(12) 0.1063(9) 0.7990(7) 0.069(3) Uani 1 1 d . . . . .
H82 H 0.8766 0.0593 0.8179 0.083 Uiso 1 1 calc R . . . .
C77 C 0.9358(12) 0.1698(8) 0.8361(7) 0.067(3) Uani 1 1 d . . . . .
C39 C 0.4695(10) 0.8969(8) 0.8578(6) 0.058(3) Uani 1 1 d . . . . .
H39 H 0.4633 0.9595 0.8426 0.070 Uiso 1 1 calc R . . . .
C80 C 1.1055(12) 0.1772(10) 0.7075(8) 0.074(4) Uani 1 1 d . . . . .
H80 H 1.1615 0.1797 0.6633 0.089 Uiso 1 1 calc R . . . .
C78 C 1.0243(15) 0.2395(10) 0.8051(8) 0.084(4) Uani 1 1 d . . . . .
H78 H 1.0261 0.2864 0.8273 0.100 Uiso 1 1 calc R . . . .
C70 C 0.3455(14) 0.1011(9) 0.9569(8) 0.074(4) Uani 1 1 d . . . . .
C72 C 0.1554(16) 0.0731(9) 0.9425(10) 0.087(4) Uani 1 1 d . . . . .
H72 H 0.1073 0.0531 0.9175 0.104 Uiso 1 1 calc R . . . .
C71 C 0.2726(16) 0.0703(13) 0.9199(9) 0.094(5) Uani 1 1 d . . . . .
H71 H 0.3073 0.0483 0.8798 0.113 Uiso 1 1 calc R . . . .
C74 C 0.1666(16) 0.1384(14) 1.0353(8) 0.100(6) Uani 1 1 d . . . . .
H74 H 0.1301 0.1641 1.0731 0.120 Uiso 1 1 calc R . . . .
C76 C 0.8451(16) 0.1682(12) 0.9029(9) 0.097(5) Uani 1 1 d . . . . .
H76A H 0.7977 0.2206 0.8957 0.145 Uiso 1 1 calc GR . . . .
H76B H 0.8842 0.1690 0.9402 0.145 Uiso 1 1 calc GR . . . .
H76C H 0.7932 0.1139 0.9173 0.145 Uiso 1 1 calc GR . . . .
C75 C 0.2869(17) 0.1361(12) 1.0146(8) 0.096(5) Uani 1 1 d . . . . .
H75 H 0.3331 0.1585 1.0395 0.115 Uiso 1 1 calc R . . . .
C69 C 0.4767(17) 0.1100(12) 0.9285(11) 0.104(6) Uani 1 1 d . . . . .
H69A H 0.5075 0.0511 0.9280 0.155 Uiso 1 1 calc GR . . . .
H69B H 0.5114 0.1360 0.9588 0.155 Uiso 1 1 calc GR . . . .
H69C H 0.4979 0.1488 0.8801 0.155 Uiso 1 1 calc GR . . . .
C73 C 0.0996(18) 0.1045(14) 1.0023(11) 0.111(6) Uani 1 1 d . . . . .
H73 H 0.0154 0.1015 1.0189 0.133 Uiso 1 1 calc R . . . .
C81 C 1.0177(13) 0.1072(9) 0.7370(7) 0.070(3) Uani 1 1 d . . . . .
H81 H 1.0153 0.0613 0.7140 0.085 Uiso 1 1 calc R . . . .
Cl1 Cl 0.5000 1.0000 0.5000 0.0497(7) Uani 1 2 d S T P . .
Cl2 Cl 0.5000 0.5000 1.0000 0.0479(7) 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
Au1 P4 2.416(2) . ?
Au1 P2 2.404(2) . ?
Au1 P1 2.413(2) . ?
Au1 P3 2.392(2) . ?
P4 C57 1.818(9) . ?
P4 C49 1.803(10) . ?
P4 C63 1.846(10) . ?
P2 C15 1.803(9) . ?
P2 C29 1.829(10) . ?
P2 C23 1.802(9) . ?
P1 C7 1.834(9) . ?
P1 C14 1.835(9) . ?
P1 C1 1.842(10) . ?
P3 C48 1.820(9) . ?
P3 C35 1.820(9) . ?
P3 C41 1.824(9) . ?
O1 C13 1.208(12) . ?
N2 C50 1.408(12) . ?
N2 C47 1.404(13) . ?
N2 C51 1.432(11) . ?
O3 C47 1.197(12) . ?
O4 C50 1.205(12) . ?
O2 C16 1.202(12) . ?
N1 C13 1.399(12) . ?
N1 C16 1.412(12) . ?
N1 C17 1.445(12) . ?
C7 C8 1.372(14) . ?
C7 C12 1.397(13) . ?
C13 C14 1.519(12) . ?
C14 C15 1.345(13) . ?
C48 C47 1.519(13) . ?
C48 C49 1.356(14) . ?
C64 C63 1.392(14) . ?
C64 C65 1.398(16) . ?
C36 C35 1.410(13) . ?
C36 C37 1.388(16) . ?
C35 C40 1.409(14) . ?
C8 C9 1.410(14) . ?
C57 C58 1.405(15) . ?
C57 C62 1.381(15) . ?
C50 C49 1.496(13) . ?
C30 C29 1.393(14) . ?
C30 C31 1.381(17) . ?
C12 C11 1.379(15) . ?
C16 C15 1.505(13) . ?
C9 C10 1.381(15) . ?
C18 C19 1.385(15) . ?
C18 C17 1.374(15) . ?
C1 C6 1.386(15) . ?
C1 C2 1.378(14) . ?
C51 C52 1.398(14) . ?
C51 C56 1.392(15) . ?
C29 C34 1.366(13) . ?
C19 C20 1.349(18) . ?
C63 C68 1.394(15) . ?
C65 C66 1.381(17) . ?
C34 C33 1.409(16) . ?
C40 C39 1.361(16) . ?
C52 C53 1.388(16) . ?
C17 C22 1.368(15) . ?
C58 C59 1.399(15) . ?
C20 C21 1.36(2) . ?
C33 C32 1.390(18) . ?
C6 C5 1.371(18) . ?
C62 C61 1.383(15) . ?
C68 C67 1.384(16) . ?
C37 C38 1.384(17) . ?
C38 C39 1.384(16) . ?
C2 C3 1.384(17) . ?
C10 C11 1.396(16) . ?
C23 C24 1.388(14) . ?
C23 C28 1.396(13) . ?
C42 C41 1.385(13) . ?
C42 C43 1.396(13) . ?
C46 C41 1.383(15) . ?
C46 C45 1.386(14) . ?
C24 C25 1.391(14) . ?
C5 C4 1.349(19) . ?
C53 C54 1.371(19) . ?
C4 C3 1.399(19) . ?
C54 C55 1.352(18) . ?
C67 C66 1.384(17) . ?
C59 C60 1.364(19) . ?
C28 C27 1.404(14) . ?
C21 C22 1.408(15) . ?
C60 C61 1.399(18) . ?
C55 C56 1.389(15) . ?
C32 C31 1.373(18) . ?
C43 C44 1.366(15) . ?
C45 C44 1.406(15) . ?
C25 C26 1.351(17) . ?
C27 C26 1.401(17) . ?
C79 C80 1.32(2) . ?
C79 C78 1.42(2) . ?
C82 C77 1.38(2) . ?
C82 C81 1.354(18) . ?
C77 C78 1.41(2) . ?
C77 C76 1.48(2) . ?
C80 C81 1.41(2) . ?
C70 C71 1.43(2) . ?
C70 C75 1.42(2) . ?
C70 C69 1.49(2) . ?
C72 C71 1.33(2) . ?
C72 C73 1.41(3) . ?
C74 C75 1.36(3) . ?
C74 C73 1.34(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
P2 Au1 P4 112.71(8) . . ?
P2 Au1 P1 88.34(7) . . ?
P1 Au1 P4 129.45(8) . . ?
P3 Au1 P4 87.72(8) . . ?
P3 Au1 P2 129.07(7) . . ?
P3 Au1 P1 114.62(8) . . ?
C57 P4 Au1 123.3(3) . . ?
C57 P4 C63 105.3(4) . . ?
C49 P4 Au1 102.5(3) . . ?
C49 P4 C57 104.3(4) . . ?
C49 P4 C63 100.9(4) . . ?
C63 P4 Au1 117.3(3) . . ?
C15 P2 Au1 102.3(3) . . ?
C15 P2 C29 101.2(5) . . ?
C29 P2 Au1 116.5(3) . . ?
C23 P2 Au1 123.4(3) . . ?
C23 P2 C15 103.2(4) . . ?
C23 P2 C29 106.7(4) . . ?
C7 P1 Au1 118.6(3) . . ?
C7 P1 C14 104.9(4) . . ?
C7 P1 C1 104.6(4) . . ?
C14 P1 Au1 102.0(3) . . ?
C14 P1 C1 103.9(4) . . ?
C1 P1 Au1 120.7(3) . . ?
C48 P3 Au1 103.5(3) . . ?
C48 P3 C41 103.5(4) . . ?
C35 P3 Au1 118.9(3) . . ?
C35 P3 C48 105.6(4) . . ?
C35 P3 C41 104.0(4) . . ?
C41 P3 Au1 119.6(3) . . ?
C50 N2 C51 122.7(8) . . ?
C47 N2 C50 111.0(8) . . ?
C47 N2 C51 125.7(8) . . ?
C13 N1 C16 110.4(7) . . ?
C13 N1 C17 125.3(7) . . ?
C16 N1 C17 123.7(8) . . ?
C8 C7 P1 119.0(7) . . ?
C8 C7 C12 119.8(8) . . ?
C12 C7 P1 121.2(7) . . ?
O1 C13 N1 125.6(8) . . ?
O1 C13 C14 128.2(9) . . ?
N1 C13 C14 106.2(7) . . ?
C13 C14 P1 129.0(6) . . ?
C15 C14 P1 122.4(7) . . ?
C15 C14 C13 108.3(8) . . ?
C47 C48 P3 129.8(7) . . ?
C49 C48 P3 121.9(7) . . ?
C49 C48 C47 108.1(8) . . ?
C63 C64 C65 119.2(10) . . ?
C37 C36 C35 119.5(10) . . ?
C36 C35 P3 122.0(7) . . ?
C40 C35 P3 118.4(7) . . ?
C40 C35 C36 119.4(9) . . ?
C7 C8 C9 120.3(9) . . ?
C58 C57 P4 118.5(8) . . ?
C62 C57 P4 120.6(8) . . ?
C62 C57 C58 120.1(9) . . ?
N2 C50 C49 105.8(8) . . ?
O4 C50 N2 125.1(9) . . ?
O4 C50 C49 129.1(9) . . ?
N2 C47 C48 105.5(8) . . ?
O3 C47 N2 126.5(8) . . ?
O3 C47 C48 128.0(9) . . ?
C31 C30 C29 121.0(10) . . ?
C11 C12 C7 120.5(10) . . ?
O2 C16 N1 125.4(8) . . ?
O2 C16 C15 128.4(9) . . ?
N1 C16 C15 106.2(8) . . ?
C10 C9 C8 119.2(10) . . ?
C17 C18 C19 118.5(11) . . ?
C6 C1 P1 121.2(8) . . ?
C2 C1 P1 118.6(8) . . ?
C2 C1 C6 120.1(10) . . ?
C52 C51 N2 119.3(8) . . ?
C56 C51 N2 119.7(9) . . ?
C56 C51 C52 121.0(9) . . ?
C14 C15 P2 124.7(7) . . ?
C14 C15 C16 108.9(8) . . ?
C16 C15 P2 126.4(7) . . ?
C48 C49 P4 124.2(7) . . ?
C48 C49 C50 109.2(8) . . ?
C50 C49 P4 126.4(7) . . ?
C30 C29 P2 118.3(7) . . ?
C34 C29 P2 122.6(8) . . ?
C34 C29 C30 119.1(10) . . ?
C20 C19 C18 120.8(11) . . ?
C64 C63 P4 116.6(8) . . ?
C64 C63 C68 120.9(10) . . ?
C68 C63 P4 122.5(8) . . ?
C66 C65 C64 120.3(11) . . ?
C29 C34 C33 119.5(10) . . ?
C39 C40 C35 119.3(10) . . ?
C53 C52 C51 118.0(10) . . ?
C18 C17 N1 119.1(9) . . ?
C22 C17 N1 119.4(9) . . ?
C22 C17 C18 121.5(9) . . ?
C59 C58 C57 118.1(11) . . ?
C19 C20 C21 121.0(10) . . ?
C32 C33 C34 121.2(11) . . ?
C5 C6 C1 120.1(11) . . ?
C57 C62 C61 121.0(11) . . ?
C67 C68 C63 118.5(10) . . ?
C38 C37 C36 120.4(10) . . ?
C39 C38 C37 119.6(11) . . ?
C1 C2 C3 119.7(10) . . ?
C9 C10 C11 120.5(9) . . ?
C24 C23 P2 121.3(7) . . ?
C24 C23 C28 117.8(9) . . ?
C28 C23 P2 120.4(7) . . ?
C41 C42 C43 120.3(9) . . ?
C41 C46 C45 121.1(10) . . ?
C42 C41 P3 118.5(8) . . ?
C46 C41 P3 122.2(7) . . ?
C46 C41 C42 119.3(9) . . ?
C23 C24 C25 121.8(10) . . ?
C4 C5 C6 120.0(13) . . ?
C54 C53 C52 121.1(11) . . ?
C5 C4 C3 121.3(12) . . ?
C55 C54 C53 120.1(10) . . ?
C68 C67 C66 121.5(11) . . ?
C60 C59 C58 121.5(11) . . ?
C23 C28 C27 120.5(10) . . ?
C2 C3 C4 118.8(11) . . ?
C20 C21 C22 119.5(12) . . ?
C17 C22 C21 118.5(11) . . ?
C59 C60 C61 120.1(10) . . ?
C65 C66 C67 119.5(11) . . ?
C12 C11 C10 119.5(10) . . ?
C54 C55 C56 121.6(11) . . ?
C55 C56 C51 118.2(11) . . ?
C62 C61 C60 119.0(11) . . ?
C31 C32 C33 118.2(11) . . ?
C32 C31 C30 120.8(11) . . ?
C44 C43 C42 120.1(10) . . ?
C46 C45 C44 118.8(10) . . ?
C43 C44 C45 120.3(9) . . ?
C26 C25 C24 120.3(11) . . ?
C26 C27 C28 119.6(9) . . ?
C25 C26 C27 120.1(10) . . ?
C80 C79 C78 120.6(12) . . ?
C81 C82 C77 123.8(13) . . ?
C82 C77 C78 116.2(13) . . ?
C82 C77 C76 122.8(13) . . ?
C78 C77 C76 121.0(15) . . ?
C40 C39 C38 121.8(11) . . ?
C79 C80 C81 120.4(13) . . ?
C77 C78 C79 120.1(13) . . ?
C71 C70 C69 120.8(15) . . ?
C75 C70 C71 117.0(15) . . ?
C75 C70 C69 121.4(14) . . ?
C71 C72 C73 122.7(17) . . ?
C72 C71 C70 118.9(17) . . ?
C73 C74 C75 119.9(19) . . ?
C74 C75 C70 122.0(16) . . ?
C74 C73 C72 119.3(18) . . ?
C82 C81 C80 118.9(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT971_wyx110-1_dcm_tol    
;
PROBLEM: Check Calcd Residual Density  0.96A From     Au1       5.88 eA-3  
RESPONSE: Typical Fourier ripple close to heavy atom
;
_vrf_PLAT973_wyx110-1_dcm_tol    
;
PROBLEM: Check Calcd Positive Residual Density on     Au1       2.88 eA-3  
RESPONSE: Typical Fourier ripple close to heavy atom
;
####################################################################### 
# 
# 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_wyx217-1
_database_code_depnum_ccdc_archive 'CCDC 1847917'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H50 Br2 Cu2 N2 O4 P4'
_chemical_formula_sum            'C68 H50 Br2 Cu2 N2 O4 P4'
_chemical_formula_weight         1369.88
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6363(5)
_cell_length_b                   10.6489(6)
_cell_length_c                   14.9290(8)
_cell_angle_alpha                79.104(4)
_cell_angle_beta                 73.427(4)
_cell_angle_gamma                85.740(4)
_cell_volume                     1441.50(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15025
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.510
_exptl_absorpt_coefficient_mu    2.288
_exptl_absorpt_correction_T_max  0.8941
_exptl_absorpt_correction_T_min  0.5459
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish blue'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -4 -1 0.0707
1 4 1 0.0707
-4 0 -1 0.2230
4 0 1 0.2230
0 0 4 0.0254
0 0 -4 0.0254

_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16180
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.189
_diffrn_reflns_theta_min         2.206
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6036
_reflns_number_total             7711
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0646
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.91139(2) 0.40593(2) 0.09608(2) 0.01585(5) Uani 1 1 d . . . . .
Br1 Br 0.91767(2) 0.64329(2) 0.05306(2) 0.01961(5) Uani 1 1 d . . . . .
P1 P 0.68138(5) 0.32804(4) 0.14170(3) 0.01267(9) Uani 1 1 d . . . . .
P2 P 0.94903(5) 0.33383(4) 0.24252(3) 0.01300(9) Uani 1 1 d . . . . .
O1 O 0.40191(14) 0.23649(15) 0.33783(10) 0.0250(3) Uani 1 1 d . . . . .
O2 O 0.76685(15) 0.23817(15) 0.47591(10) 0.0235(3) Uani 1 1 d . . . . .
N1 N 0.55500(16) 0.23398(15) 0.43270(10) 0.0165(3) Uani 1 1 d . . . . .
C1 C 0.6576(2) 0.17300(17) 0.11423(13) 0.0166(3) Uani 1 1 d . . . . .
C2 C 0.7805(2) 0.11936(19) 0.05842(13) 0.0203(4) Uani 1 1 d . . . . .
H2 H 0.8677 0.1658 0.0347 0.024 Uiso 1 1 calc R . . . .
C3 C 0.7763(2) -0.0014(2) 0.03719(15) 0.0263(4) Uani 1 1 d . . . . .
H3 H 0.8615 -0.0388 0.0012 0.032 Uiso 1 1 calc R . . . .
C4 C 0.6479(3) -0.0675(2) 0.06845(16) 0.0282(4) Uani 1 1 d . . . . .
H4 H 0.6439 -0.1491 0.0524 0.034 Uiso 1 1 calc R . . . .
C5 C 0.5260(2) -0.0138(2) 0.12303(17) 0.0282(4) Uani 1 1 d . . . . .
H5 H 0.4379 -0.0589 0.1441 0.034 Uiso 1 1 calc R . . . .
C6 C 0.5296(2) 0.10445(19) 0.14771(14) 0.0217(4) Uani 1 1 d . . . . .
H6 H 0.4455 0.1388 0.1872 0.026 Uiso 1 1 calc R . . . .
C7 C 0.52135(19) 0.42790(17) 0.13610(12) 0.0152(3) Uani 1 1 d . . . . .
C8 C 0.4134(2) 0.40055(19) 0.09811(13) 0.0199(4) Uani 1 1 d . . . . .
H8 H 0.4170 0.3221 0.0760 0.024 Uiso 1 1 calc R . . . .
C9 C 0.3007(2) 0.4873(2) 0.09245(14) 0.0263(4) Uani 1 1 d . . . . .
H9 H 0.2273 0.4678 0.0665 0.032 Uiso 1 1 calc R . . . .
C10 C 0.2938(2) 0.6014(2) 0.12394(16) 0.0298(5) Uani 1 1 d . . . . .
H10 H 0.2157 0.6601 0.1202 0.036 Uiso 1 1 calc R . . . .
C11 C 0.4021(2) 0.6308(2) 0.16149(17) 0.0307(5) Uani 1 1 d . . . . .
H11 H 0.3981 0.7096 0.1833 0.037 Uiso 1 1 calc R . . . .
C12 C 0.5152(2) 0.54444(19) 0.16678(15) 0.0228(4) Uani 1 1 d . . . . .
H12 H 0.5896 0.5648 0.1916 0.027 Uiso 1 1 calc R . . . .
C13 C 0.51952(19) 0.25119(18) 0.34640(13) 0.0161(3) Uani 1 1 d . . . . .
C14 C 0.65614(19) 0.28998(17) 0.26980(12) 0.0138(3) Uani 1 1 d . . . . .
C15 C 0.76301(18) 0.29373(16) 0.31014(12) 0.0131(3) Uani 1 1 d . . . . .
C16 C 0.70305(19) 0.25351(17) 0.41611(13) 0.0161(3) Uani 1 1 d . . . . .
C17 C 0.45747(19) 0.19374(18) 0.52444(12) 0.0168(3) Uani 1 1 d . . . . .
C18 C 0.3582(2) 0.09958(18) 0.53693(14) 0.0202(4) Uani 1 1 d . . . . .
H18 H 0.3544 0.0621 0.4848 0.024 Uiso 1 1 calc R . . . .
C19 C 0.2647(2) 0.0607(2) 0.62603(15) 0.0242(4) Uani 1 1 d . . . . .
H19 H 0.1955 -0.0028 0.6347 0.029 Uiso 1 1 calc R . . . .
C20 C 0.2712(2) 0.1138(2) 0.70272(15) 0.0286(4) Uani 1 1 d . . . . .
H20 H 0.2078 0.0859 0.7639 0.034 Uiso 1 1 calc R . . . .
C21 C 0.3709(2) 0.2078(2) 0.68943(14) 0.0286(5) Uani 1 1 d . . . . .
H21 H 0.3757 0.2442 0.7418 0.034 Uiso 1 1 calc R . . . .
C22 C 0.4634(2) 0.2488(2) 0.60026(14) 0.0236(4) Uani 1 1 d . . . . .
H22 H 0.5305 0.3142 0.5912 0.028 Uiso 1 1 calc R . . . .
C23 C 0.9960(2) 0.43933(18) 0.31090(13) 0.0172(3) Uani 1 1 d . . . . .
C24 C 0.9007(3) 0.5386(2) 0.33747(16) 0.0287(5) Uani 1 1 d . . . . .
H24 H 0.8109 0.5471 0.3221 0.034 Uiso 1 1 calc R . . . .
C25 C 0.9343(3) 0.6248(2) 0.38577(18) 0.0392(6) Uani 1 1 d . . . . .
H25 H 0.8675 0.6915 0.4046 0.047 Uiso 1 1 calc R . . . .
C26 C 1.0661(3) 0.6137(2) 0.40665(17) 0.0376(6) Uani 1 1 d . . . . .
H26 H 1.0897 0.6726 0.4403 0.045 Uiso 1 1 calc R . . . .
C27 C 1.1620(3) 0.5186(3) 0.37900(16) 0.0349(6) Uani 1 1 d . . . . .
H27 H 1.2528 0.5124 0.3928 0.042 Uiso 1 1 calc R . . . .
C28 C 1.1292(2) 0.4304(2) 0.33090(15) 0.0250(4) Uani 1 1 d . . . . .
H28 H 1.1971 0.3645 0.3118 0.030 Uiso 1 1 calc R . . . .
C29 C 1.04068(19) 0.18100(18) 0.26818(13) 0.0168(3) Uani 1 1 d . . . . .
C30 C 1.0661(2) 0.1320(2) 0.35641(14) 0.0231(4) Uani 1 1 d . . . . .
H30 H 1.0413 0.1818 0.4055 0.028 Uiso 1 1 calc R . . . .
C31 C 1.1275(2) 0.0110(2) 0.37157(16) 0.0291(5) Uani 1 1 d . . . . .
H31 H 1.1465 -0.0214 0.4308 0.035 Uiso 1 1 calc R . . . .
C32 C 1.1612(3) -0.0629(2) 0.30154(18) 0.0341(5) Uani 1 1 d . . . . .
H32 H 1.2021 -0.1463 0.3129 0.041 Uiso 1 1 calc R . . . .
C33 C 1.1357(3) -0.0159(2) 0.21484(17) 0.0333(5) Uani 1 1 d . . . . .
H33 H 1.1580 -0.0674 0.1669 0.040 Uiso 1 1 calc R . . . .
C34 C 1.0774(2) 0.1067(2) 0.19732(15) 0.0249(4) Uani 1 1 d . . . . .
H34 H 1.0626 0.1397 0.1369 0.030 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Br1 2.4883(3) . ?
Cu1 Br1 2.4832(3) 2_765 ?
Cu1 P1 2.2941(5) . ?
Cu1 P2 2.2972(5) . ?
Br1 Cu1 2.4832(3) 2_765 ?
P1 C1 1.8199(18) . ?
P1 C7 1.8200(18) . ?
P1 C14 1.8267(18) . ?
P2 C15 1.8256(18) . ?
P2 C23 1.8116(19) . ?
P2 C29 1.8219(19) . ?
O1 C13 1.201(2) . ?
O2 C16 1.202(2) . ?
N1 C13 1.401(2) . ?
N1 C16 1.401(2) . ?
N1 C17 1.431(2) . ?
C1 C2 1.392(3) . ?
C1 C6 1.396(3) . ?
C2 C3 1.387(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.383(3) . ?
C7 C8 1.390(2) . ?
C7 C12 1.393(3) . ?
C8 C9 1.383(3) . ?
C9 C10 1.374(3) . ?
C10 C11 1.396(3) . ?
C11 C12 1.383(3) . ?
C13 C14 1.502(2) . ?
C14 C15 1.339(2) . ?
C15 C16 1.510(2) . ?
C17 C18 1.388(3) . ?
C17 C22 1.386(3) . ?
C18 C19 1.384(3) . ?
C19 C20 1.388(3) . ?
C20 C21 1.386(3) . ?
C21 C22 1.385(3) . ?
C23 C24 1.387(3) . ?
C23 C28 1.391(3) . ?
C24 C25 1.378(3) . ?
C25 C26 1.383(4) . ?
C26 C27 1.361(4) . ?
C27 C28 1.388(3) . ?
C29 C30 1.404(3) . ?
C29 C34 1.390(3) . ?
C30 C31 1.384(3) . ?
C31 C32 1.377(4) . ?
C32 C33 1.380(3) . ?
C33 C34 1.391(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
Br1 Cu1 Br1 97.708(10) 2_765 . ?
P1 Cu1 Br1 113.149(16) . . ?
P1 Cu1 Br1 118.730(16) . 2_765 ?
P1 Cu1 P2 93.559(18) . . ?
P2 Cu1 Br1 122.594(16) . 2_765 ?
P2 Cu1 Br1 112.085(15) . . ?
Cu1 Br1 Cu1 82.291(11) 2_765 . ?
C1 P1 Cu1 117.85(6) . . ?
C1 P1 C14 101.89(8) . . ?
C7 P1 Cu1 123.46(6) . . ?
C7 P1 C1 108.81(8) . . ?
C7 P1 C14 100.97(8) . . ?
C14 P1 Cu1 98.94(6) . . ?
C15 P2 Cu1 98.77(6) . . ?
C23 P2 Cu1 122.60(6) . . ?
C23 P2 C15 101.94(8) . . ?
C23 P2 C29 106.63(9) . . ?
C29 P2 Cu1 121.32(6) . . ?
C29 P2 C15 100.32(8) . . ?
C13 N1 C17 125.36(15) . . ?
C16 N1 C13 110.14(14) . . ?
C16 N1 C17 124.37(15) . . ?
C2 C1 P1 115.69(14) . . ?
C2 C1 C6 119.22(17) . . ?
C6 C1 P1 125.04(15) . . ?
C3 C2 C1 120.44(19) . . ?
C4 C3 C2 120.1(2) . . ?
C5 C4 C3 119.40(19) . . ?
C4 C5 C6 121.3(2) . . ?
C5 C6 C1 119.52(19) . . ?
C8 C7 P1 125.18(15) . . ?
C8 C7 C12 118.99(17) . . ?
C12 C7 P1 115.66(13) . . ?
C9 C8 C7 120.17(19) . . ?
C10 C9 C8 120.74(19) . . ?
C9 C10 C11 119.8(2) . . ?
C12 C11 C10 119.5(2) . . ?
C11 C12 C7 120.74(19) . . ?
O1 C13 N1 125.41(17) . . ?
O1 C13 C14 128.20(16) . . ?
N1 C13 C14 106.39(14) . . ?
C13 C14 P1 127.96(12) . . ?
C15 C14 P1 123.25(14) . . ?
C15 C14 C13 108.79(15) . . ?
C14 C15 P2 123.38(14) . . ?
C14 C15 C16 108.30(15) . . ?
C16 C15 P2 128.25(12) . . ?
O2 C16 N1 125.46(17) . . ?
O2 C16 C15 128.26(16) . . ?
N1 C16 C15 106.27(14) . . ?
C18 C17 N1 119.79(16) . . ?
C22 C17 N1 119.66(17) . . ?
C22 C17 C18 120.55(17) . . ?
C19 C18 C17 119.44(18) . . ?
C18 C19 C20 120.49(19) . . ?
C21 C20 C19 119.57(19) . . ?
C22 C21 C20 120.42(19) . . ?
C21 C22 C17 119.51(19) . . ?
C24 C23 P2 118.69(14) . . ?
C24 C23 C28 118.98(18) . . ?
C28 C23 P2 122.12(16) . . ?
C25 C24 C23 120.9(2) . . ?
C24 C25 C26 119.6(2) . . ?
C27 C26 C25 120.1(2) . . ?
C26 C27 C28 121.0(2) . . ?
C27 C28 C23 119.4(2) . . ?
C30 C29 P2 123.75(15) . . ?
C34 C29 P2 116.76(14) . . ?
C34 C29 C30 119.33(18) . . ?
C31 C30 C29 119.7(2) . . ?
C32 C31 C30 120.6(2) . . ?
C31 C32 C33 120.1(2) . . ?
C32 C33 C34 120.3(2) . . ?
C29 C34 C33 119.98(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wyx207-dcm-cyhex
_database_code_depnum_ccdc_archive 'CCDC 1847925'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H50 Au N2 O4 P4, Cl, 3(C H2 Cl2)'
_chemical_formula_sum            'C71 H56 Au Cl7 N2 O4 P4'
_chemical_formula_weight         1570.17
_chemical_melting_point          ?
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'
Au Au -2.0133 8.8022 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   42.9195(12)
_cell_length_b                   11.5745(2)
_cell_length_c                   29.7098(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.822(2)
_cell_angle_gamma                90
_cell_volume                     13501.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13541
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    2.602
_exptl_absorpt_correction_T_max  0.8699
_exptl_absorpt_correction_T_min  0.5109
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             6288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0590
-1 0 0 0.0510
0 1 0 0.2680
0 -1 0 0.1770
0 0 -1 0.0090
0 0 1 0.0480

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            52905
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.818
_diffrn_reflns_theta_min         2.059
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10474
_reflns_number_total             14278
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.217
_refine_diff_density_min         -3.982
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.00209(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         14278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1641P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2275
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: Cl3A(0.6) Cl4A(0.6) Cl3B(0.4) Cl4B(0.4) H69A(0.6) H69B(0.6)
 H69C(0.4) H69D(0.4)
3.a Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C69(H69C,H69D), C70(H70A,H70B), C71(H71A,H71B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55),
 C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Au1 Au 0.64768(2) 0.43164(2) 0.57431(2) 0.04117(15) Uani 1 1 d . . . . .
P1 P 0.65563(5) 0.23626(15) 0.55375(7) 0.0409(4) Uani 1 1 d . . . . .
P2 P 0.70887(5) 0.44540(15) 0.61742(7) 0.0385(4) Uani 1 1 d . . . . .
P3 P 0.61667(5) 0.50216(16) 0.62064(7) 0.0403(4) Uani 1 1 d . . . . .
P4 P 0.61063(5) 0.54705(15) 0.50582(7) 0.0388(4) Uani 1 1 d . . . . .
O1 O 0.71410(14) 0.0251(5) 0.5619(2) 0.0543(13) Uani 1 1 d . . . . .
O2 O 0.78469(13) 0.3155(4) 0.64702(19) 0.0459(11) Uani 1 1 d . . . . .
O3 O 0.55421(15) 0.6719(5) 0.6223(2) 0.0517(13) Uani 1 1 d . . . . .
O4 O 0.54239(14) 0.7342(5) 0.4651(2) 0.0500(12) Uani 1 1 d . . . . .
N1 N 0.75729(15) 0.1484(5) 0.6103(2) 0.0410(13) Uani 1 1 d . . . . .
N2 N 0.54303(15) 0.7343(5) 0.5430(2) 0.0399(13) Uani 1 1 d . . . . .
C1 C 0.64293(19) 0.2005(6) 0.4896(3) 0.0461(16) Uani 1 1 d . . . . .
C2 C 0.6094(2) 0.1644(8) 0.4626(3) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.5945 0.1544 0.4787 0.069 Uiso 1 1 calc R . . . .
C3 C 0.5977(3) 0.1432(8) 0.4126(3) 0.064(2) Uani 1 1 d . . . . .
H3 H 0.5749 0.1195 0.3944 0.077 Uiso 1 1 calc R . . . .
C4 C 0.6196(3) 0.1567(9) 0.3897(4) 0.073(3) Uani 1 1 d . . . . .
H4 H 0.6119 0.1419 0.3554 0.088 Uiso 1 1 calc R . . . .
C5 C 0.6520(3) 0.1913(9) 0.4159(4) 0.065(2) Uani 1 1 d . . . . .
H5 H 0.6670 0.1989 0.3997 0.078 Uiso 1 1 calc R . . . .
C6 C 0.6643(2) 0.2160(8) 0.4659(3) 0.0544(19) Uani 1 1 d . . . . .
H6 H 0.6869 0.2429 0.4834 0.065 Uiso 1 1 calc R . . . .
C7 C 0.64112(18) 0.1163(7) 0.5805(3) 0.0421(15) Uani 1 1 d . . . . .
C8 C 0.6306(2) 0.1393(7) 0.6185(3) 0.057(2) Uani 1 1 d . . . . .
H8 H 0.6308 0.2165 0.6294 0.068 Uiso 1 1 calc R . . . .
C9 C 0.6203(3) 0.0528(7) 0.6399(4) 0.057(2) Uani 1 1 d . . . . .
H9 H 0.6131 0.0694 0.6655 0.069 Uiso 1 1 calc R . . . .
C10 C 0.6203(3) -0.0596(7) 0.6243(4) 0.057(2) Uani 1 1 d . . . . .
H10 H 0.6134 -0.1206 0.6397 0.068 Uiso 1 1 calc R . . . .
C11 C 0.6299(3) -0.0834(7) 0.5877(4) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.6293 -0.1609 0.5769 0.069 Uiso 1 1 calc R . . . .
C12 C 0.6407(2) 0.0037(7) 0.5656(3) 0.054(2) Uani 1 1 d . . . . .
H12 H 0.6478 -0.0143 0.5400 0.065 Uiso 1 1 calc R . . . .
C13 C 0.72331(19) 0.1163(6) 0.5804(3) 0.0446(16) Uani 1 1 d . . . . .
C14 C 0.70192(18) 0.2205(6) 0.5801(3) 0.0385(14) Uani 1 1 d . . . . .
C15 C 0.72270(18) 0.3043(6) 0.6052(3) 0.0393(14) Uani 1 1 d . . . . .
C16 C 0.75891(18) 0.2615(6) 0.6240(3) 0.0396(14) Uani 1 1 d . . . . .
C17 C 0.78585(18) 0.0741(5) 0.6175(3) 0.0400(15) Uani 1 1 d . . . . .
C18 C 0.7902(2) 0.0276(7) 0.5780(3) 0.0466(17) Uani 1 1 d . . . . .
H18 H 0.7743 0.0435 0.5454 0.056 Uiso 1 1 calc R . . . .
C19 C 0.8182(2) -0.0429(7) 0.5861(4) 0.0529(19) Uani 1 1 d . . . . .
H19 H 0.8212 -0.0762 0.5589 0.063 Uiso 1 1 calc R . . . .
C20 C 0.8412(2) -0.0644(7) 0.6328(4) 0.057(2) Uani 1 1 d . . . . .
H20 H 0.8600 -0.1138 0.6380 0.068 Uiso 1 1 calc R . . . .
C21 C 0.8374(2) -0.0141(8) 0.6732(4) 0.060(2) Uani 1 1 d . . . . .
H21 H 0.8540 -0.0268 0.7057 0.072 Uiso 1 1 calc R . . . .
C22 C 0.8092(2) 0.0541(7) 0.6653(3) 0.0521(19) Uani 1 1 d . . . . .
H22 H 0.8058 0.0868 0.6923 0.062 Uiso 1 1 calc R . . . .
C23 C 0.7346(2) 0.5455(6) 0.6003(3) 0.0438(16) Uani 1 1 d . . . . .
C24 C 0.7467(2) 0.5117(7) 0.5647(3) 0.0478(17) Uani 1 1 d . . . . .
H24 H 0.7435 0.4344 0.5528 0.057 Uiso 1 1 calc R . . . .
C25 C 0.7632(2) 0.5904(7) 0.5469(3) 0.0516(19) Uani 1 1 d . . . . .
H25 H 0.7709 0.5676 0.5224 0.062 Uiso 1 1 calc R . . . .
C26 C 0.7685(2) 0.7017(8) 0.5646(4) 0.062(2) Uani 1 1 d . . . . .
H26 H 0.7805 0.7548 0.5531 0.074 Uiso 1 1 calc R . . . .
C27 C 0.7565(2) 0.7363(7) 0.5985(3) 0.056(2) Uani 1 1 d . . . . .
H27 H 0.7594 0.8143 0.6094 0.067 Uiso 1 1 calc R . . . .
C28 C 0.7402(2) 0.6589(6) 0.6171(3) 0.0479(17) Uani 1 1 d . . . . .
H28 H 0.7328 0.6834 0.6417 0.058 Uiso 1 1 calc R . . . .
C29 C 0.7252(2) 0.4469(7) 0.6842(3) 0.0474(17) Uani 1 1 d . . . . .
C30 C 0.7077(2) 0.3855(9) 0.7070(3) 0.060(2) Uani 1 1 d . . . . .
H30 H 0.6878 0.3436 0.6876 0.072 Uiso 1 1 calc R . . . .
C31 C 0.7193(3) 0.3850(11) 0.7577(4) 0.076(3) Uani 1 1 d . . . . .
H31 H 0.7075 0.3410 0.7728 0.091 Uiso 1 1 calc R . . . .
C32 C 0.7478(3) 0.4474(10) 0.7866(4) 0.074(3) Uani 1 1 d . . . . .
H32 H 0.7548 0.4500 0.8213 0.089 Uiso 1 1 calc R . . . .
C33 C 0.7656(3) 0.5051(9) 0.7651(3) 0.070(3) Uani 1 1 d . . . . .
H33 H 0.7857 0.5461 0.7848 0.085 Uiso 1 1 calc R . . . .
C34 C 0.7548(2) 0.5044(8) 0.7147(3) 0.059(2) Uani 1 1 d . . . . .
H34 H 0.7678 0.5441 0.7002 0.071 Uiso 1 1 calc R . . . .
C35 C 0.6378(2) 0.6071(7) 0.6686(3) 0.0476(16) Uani 1 1 d . . . . .
C36 C 0.6666(2) 0.6617(7) 0.6689(4) 0.056(2) Uani 1 1 d . . . . .
H36 H 0.6751 0.6408 0.6450 0.067 Uiso 1 1 calc R . . . .
C37 C 0.6831(2) 0.7453(8) 0.7029(4) 0.068(3) Uani 1 1 d . . . . .
H37 H 0.7031 0.7805 0.7029 0.081 Uiso 1 1 calc R . . . .
C38 C 0.6704(3) 0.7789(9) 0.7377(4) 0.072(3) Uani 1 1 d . . . . .
H38 H 0.6816 0.8374 0.7611 0.086 Uiso 1 1 calc R . . . .
C39 C 0.6422(3) 0.7280(9) 0.7379(3) 0.065(2) Uani 1 1 d . . . . .
H39 H 0.6335 0.7517 0.7612 0.078 Uiso 1 1 calc R . . . .
C40 C 0.6255(2) 0.6388(8) 0.7035(3) 0.0554(19) Uani 1 1 d . . . . .
H40 H 0.6061 0.6014 0.7045 0.067 Uiso 1 1 calc R . . . .
C41 C 0.59270(19) 0.4098(6) 0.6442(3) 0.0425(15) Uani 1 1 d . . . . .
C42 C 0.6086(2) 0.3568(7) 0.6897(3) 0.0514(18) Uani 1 1 d . . . . .
H42 H 0.6318 0.3735 0.7096 0.062 Uiso 1 1 calc R . . . .
C43 C 0.5910(2) 0.2801(8) 0.7063(3) 0.059(2) Uani 1 1 d . . . . .
H43 H 0.6020 0.2455 0.7377 0.071 Uiso 1 1 calc R . . . .
C44 C 0.5573(3) 0.2530(8) 0.6773(4) 0.064(2) Uani 1 1 d . . . . .
H44 H 0.5454 0.1987 0.6885 0.077 Uiso 1 1 calc R . . . .
C45 C 0.5411(2) 0.3057(8) 0.6321(3) 0.058(2) Uani 1 1 d . . . . .
H45 H 0.5179 0.2890 0.6127 0.070 Uiso 1 1 calc R . . . .
C46 C 0.5585(2) 0.3830(7) 0.6146(3) 0.0482(17) Uani 1 1 d . . . . .
H46 H 0.5473 0.4173 0.5830 0.058 Uiso 1 1 calc R . . . .
C47 C 0.55991(19) 0.6680(6) 0.5864(3) 0.0435(16) Uani 1 1 d . . . . .
C48 C 0.5846(2) 0.5915(6) 0.5758(3) 0.0411(15) Uani 1 1 d . . . . .
C49 C 0.58150(18) 0.6113(6) 0.5299(3) 0.0384(14) Uani 1 1 d . . . . .
C50 C 0.55331(18) 0.6989(6) 0.5066(3) 0.0390(14) Uani 1 1 d . . . . .
C51 C 0.51570(19) 0.8116(6) 0.5372(3) 0.0447(16) Uani 1 1 d . . . . .
C52 C 0.5214(2) 0.9014(7) 0.5699(4) 0.055(2) Uani 1 1 d . . . . .
H52 H 0.5432 0.9115 0.5960 0.066 Uiso 1 1 calc R . . . .
C53 C 0.4950(3) 0.9774(8) 0.5643(4) 0.069(3) Uani 1 1 d . . . . .
H53 H 0.4984 1.0391 0.5868 0.083 Uiso 1 1 calc R . . . .
C54 C 0.4640(3) 0.9622(8) 0.5258(4) 0.059(2) Uani 1 1 d . . . . .
H54 H 0.4459 1.0140 0.5217 0.070 Uiso 1 1 calc R . . . .
C55 C 0.4590(2) 0.8753(8) 0.4941(4) 0.061(2) Uani 1 1 d . . . . .
H55 H 0.4374 0.8672 0.4674 0.073 Uiso 1 1 calc R . . . .
C56 C 0.4844(2) 0.7969(7) 0.4991(3) 0.0479(17) Uani 1 1 d . . . . .
H56 H 0.4803 0.7343 0.4767 0.058 Uiso 1 1 calc R . . . .
C57 C 0.62765(19) 0.6738(6) 0.4871(3) 0.0416(15) Uani 1 1 d . . . . .
C58 C 0.6080(2) 0.7392(7) 0.4469(3) 0.055(2) Uani 1 1 d . . . . .
H58 H 0.5852 0.7172 0.4275 0.066 Uiso 1 1 calc R . . . .
C59 C 0.6216(2) 0.8376(7) 0.4346(4) 0.058(2) Uani 1 1 d . . . . .
H59 H 0.6079 0.8838 0.4074 0.070 Uiso 1 1 calc R . . . .
C60 C 0.6546(3) 0.8671(7) 0.4620(4) 0.059(2) Uani 1 1 d . . . . .
H60 H 0.6640 0.9333 0.4532 0.071 Uiso 1 1 calc R . . . .
C61 C 0.6744(2) 0.8027(7) 0.5018(3) 0.0505(18) Uani 1 1 d . . . . .
H61 H 0.6973 0.8244 0.5207 0.061 Uiso 1 1 calc R . . . .
C62 C 0.66099(19) 0.7062(6) 0.5145(3) 0.0433(15) Uani 1 1 d . . . . .
H62 H 0.6748 0.6616 0.5423 0.052 Uiso 1 1 calc R . . . .
C63 C 0.5840(2) 0.4801(6) 0.4481(3) 0.0439(16) Uani 1 1 d . . . . .
C64 C 0.5506(2) 0.4484(9) 0.4378(4) 0.060(2) Uani 1 1 d . . . . .
H64 H 0.5415 0.4606 0.4617 0.073 Uiso 1 1 calc R . . . .
C65 C 0.5305(3) 0.3988(11) 0.3926(4) 0.079(3) Uani 1 1 d . . . . .
H65 H 0.5075 0.3788 0.3856 0.095 Uiso 1 1 calc R . . . .
C66 C 0.5435(3) 0.3788(11) 0.3583(4) 0.074(3) Uani 1 1 d . . . . .
H66 H 0.5300 0.3432 0.3278 0.089 Uiso 1 1 calc R . . . .
C67 C 0.5774(3) 0.4121(8) 0.3690(3) 0.060(2) Uani 1 1 d . . . . .
H67 H 0.5866 0.4011 0.3452 0.072 Uiso 1 1 calc R . . . .
C68 C 0.5968(2) 0.4596(7) 0.4131(3) 0.0500(18) Uani 1 1 d . . . . .
H68 H 0.6198 0.4791 0.4202 0.060 Uiso 1 1 calc R . . . .
Cl1 Cl 0.7500 0.2500 0.5000 0.0486(6) Uani 1 2 d S T P . .
Cl2 Cl 0.5000 0.5000 0.5000 0.0452(5) Uani 1 2 d S T P . .
Cl3A Cl 0.6655(2) 0.1036(8) 0.7653(3) 0.117(2) Uiso 0.6 1 d . . . A 1
Cl4A Cl 0.6311(2) 0.1071(8) 0.8300(3) 0.132(2) Uiso 0.6 1 d . . . A 1
Cl3B Cl 0.6728(3) 0.1649(9) 0.7850(4) 0.104(2) Uiso 0.4 1 d . . . A 2
Cl4B Cl 0.6214(4) 0.0196(15) 0.7942(6) 0.158(5) Uiso 0.4 1 d . . . A 2
C69 C 0.6653(5) 0.0656(16) 0.8232(8) 0.130(6) Uiso 1 1 d . . . . .
H69A H 0.6674 -0.0194 0.8270 0.156 Uiso 0.6 1 calc R . . A 1
H69B H 0.6854 0.1005 0.8496 0.156 Uiso 0.6 1 calc R . . A 1
H69C H 0.6697 0.1014 0.8554 0.156 Uiso 0.4 1 calc R . . A 2
H69D H 0.6806 -0.0017 0.8286 0.156 Uiso 0.4 1 calc R . . A 2
Cl5 Cl 0.4358(3) 0.0600(9) 0.2870(4) 0.245(4) Uiso 1 1 d . . . . .
Cl6 Cl 0.45132(15) 0.2934(5) 0.2599(2) 0.1513(18) Uiso 1 1 d . . . . .
C70 C 0.4644(4) 0.1797(13) 0.3003(6) 0.108(4) Uiso 1 1 d . . . . .
H70A H 0.4685 0.2088 0.3336 0.129 Uiso 1 1 calc R . . . .
H70B H 0.4865 0.1515 0.3013 0.129 Uiso 1 1 calc R . . . .
Cl7 Cl 0.55266(18) 0.6697(6) 0.2908(3) 0.182(2) Uiso 1 1 d . . . . .
Cl8 Cl 0.53063(16) 0.8373(6) 0.3386(2) 0.164(2) Uiso 1 1 d . . . . .
C71 C 0.5296(5) 0.6913(17) 0.3249(7) 0.137(6) Uiso 1 1 d . . . . .
H71A H 0.5394 0.6457 0.3556 0.165 Uiso 1 1 calc R . . . .
H71B H 0.5058 0.6660 0.3062 0.165 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.4025(18) . ?
Au1 P2 2.4177(19) . ?
Au1 P3 2.4110(18) . ?
Au1 P4 2.4167(19) . ?
P1 C1 1.807(8) . ?
P1 C7 1.829(8) . ?
P1 C14 1.827(7) . ?
P2 C15 1.823(7) . ?
P2 C23 1.810(7) . ?
P2 C29 1.819(9) . ?
P3 C35 1.813(8) . ?
P3 C41 1.810(7) . ?
P3 C48 1.804(8) . ?
P4 C49 1.831(7) . ?
P4 C57 1.822(7) . ?
P4 C63 1.806(8) . ?
O1 C13 1.183(10) . ?
O2 C16 1.213(9) . ?
O3 C47 1.188(9) . ?
O4 C50 1.200(9) . ?
N1 C13 1.417(10) . ?
N1 C16 1.364(9) . ?
N1 C17 1.441(8) . ?
N2 C47 1.423(10) . ?
N2 C50 1.382(9) . ?
N2 C51 1.430(9) . ?
C1 C2 1.399(11) . ?
C1 C6 1.372(11) . ?
C2 C3 1.383(13) . ?
C3 C4 1.373(14) . ?
C4 C5 1.353(15) . ?
C5 C6 1.391(13) . ?
C7 C8 1.399(11) . ?
C7 C12 1.375(12) . ?
C8 C9 1.353(12) . ?
C9 C10 1.382(12) . ?
C10 C11 1.338(13) . ?
C11 C12 1.383(12) . ?
C13 C14 1.514(10) . ?
C14 C15 1.325(10) . ?
C15 C16 1.507(10) . ?
C17 C18 1.371(10) . ?
C17 C22 1.388(12) . ?
C18 C19 1.389(11) . ?
C19 C20 1.363(14) . ?
C20 C21 1.403(13) . ?
C21 C22 1.383(11) . ?
C23 C24 1.409(11) . ?
C23 C28 1.392(10) . ?
C24 C25 1.383(11) . ?
C25 C26 1.375(12) . ?
C26 C27 1.362(12) . ?
C27 C28 1.382(11) . ?
C29 C30 1.389(12) . ?
C29 C34 1.394(12) . ?
C30 C31 1.383(14) . ?
C31 C32 1.379(17) . ?
C32 C33 1.355(16) . ?
C33 C34 1.377(13) . ?
C35 C36 1.385(12) . ?
C35 C40 1.391(11) . ?
C36 C37 1.371(13) . ?
C37 C38 1.407(15) . ?
C38 C39 1.345(15) . ?
C39 C40 1.425(12) . ?
C41 C42 1.385(11) . ?
C41 C46 1.410(11) . ?
C42 C43 1.379(12) . ?
C43 C44 1.388(14) . ?
C44 C45 1.378(13) . ?
C45 C46 1.392(11) . ?
C47 C48 1.508(10) . ?
C48 C49 1.335(10) . ?
C49 C50 1.515(9) . ?
C51 C52 1.375(11) . ?
C51 C56 1.375(11) . ?
C52 C53 1.392(13) . ?
C53 C54 1.370(15) . ?
C54 C55 1.335(14) . ?
C55 C56 1.379(11) . ?
C57 C58 1.378(11) . ?
C57 C62 1.382(11) . ?
C58 C59 1.393(11) . ?
C59 C60 1.360(13) . ?
C60 C61 1.366(13) . ?
C61 C62 1.376(11) . ?
C63 C64 1.387(12) . ?
C63 C68 1.380(10) . ?
C64 C65 1.395(14) . ?
C65 C66 1.364(14) . ?
C66 C67 1.412(14) . ?
C67 C68 1.354(13) . ?
Cl3A C69 1.78(2) . ?
Cl4A C69 1.63(2) . ?
Cl3B C69 1.73(2) . ?
Cl4B C69 1.81(3) . ?
Cl5 C70 1.786(18) . ?
Cl6 C70 1.716(16) . ?
Cl7 C71 1.695(18) . ?
Cl8 C71 1.73(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
P1 Au1 P2 87.78(6) . . ?
P1 Au1 P3 129.17(6) . . ?
P1 Au1 P4 114.77(7) . . ?
P3 Au1 P2 114.03(6) . . ?
P3 Au1 P4 88.07(6) . . ?
P4 Au1 P2 127.90(6) . . ?
C1 P1 Au1 118.1(3) . . ?
C1 P1 C7 105.9(4) . . ?
C1 P1 C14 104.0(3) . . ?
C7 P1 Au1 119.7(3) . . ?
C14 P1 Au1 103.1(2) . . ?
C14 P1 C7 103.9(3) . . ?
C15 P2 Au1 101.9(2) . . ?
C23 P2 Au1 123.3(3) . . ?
C23 P2 C15 103.5(3) . . ?
C23 P2 C29 106.9(4) . . ?
C29 P2 Au1 115.8(3) . . ?
C29 P2 C15 102.3(3) . . ?
C35 P3 Au1 117.3(3) . . ?
C41 P3 Au1 123.6(3) . . ?
C41 P3 C35 105.9(4) . . ?
C48 P3 Au1 101.8(2) . . ?
C48 P3 C35 100.8(3) . . ?
C48 P3 C41 103.9(3) . . ?
C49 P4 Au1 102.5(2) . . ?
C57 P4 Au1 119.5(3) . . ?
C57 P4 C49 102.3(3) . . ?
C63 P4 Au1 120.7(2) . . ?
C63 P4 C49 106.0(3) . . ?
C63 P4 C57 103.5(3) . . ?
C13 N1 C17 122.3(6) . . ?
C16 N1 C13 110.8(6) . . ?
C16 N1 C17 126.2(6) . . ?
C47 N2 C51 122.6(6) . . ?
C50 N2 C47 110.0(5) . . ?
C50 N2 C51 126.7(6) . . ?
C2 C1 P1 118.3(6) . . ?
C6 C1 P1 122.0(6) . . ?
C6 C1 C2 119.4(8) . . ?
C3 C2 C1 120.7(8) . . ?
C4 C3 C2 119.2(9) . . ?
C5 C4 C3 119.9(10) . . ?
C4 C5 C6 122.3(9) . . ?
C1 C6 C5 118.5(9) . . ?
C8 C7 P1 118.9(6) . . ?
C12 C7 P1 122.8(6) . . ?
C12 C7 C8 118.3(7) . . ?
C9 C8 C7 120.8(8) . . ?
C8 C9 C10 119.7(8) . . ?
C11 C10 C9 120.5(8) . . ?
C10 C11 C12 120.6(8) . . ?
C7 C12 C11 120.0(8) . . ?
O1 C13 N1 126.3(7) . . ?
O1 C13 C14 128.4(7) . . ?
N1 C13 C14 105.3(6) . . ?
C13 C14 P1 129.4(5) . . ?
C15 C14 P1 122.5(5) . . ?
C15 C14 C13 108.1(6) . . ?
C14 C15 P2 124.6(5) . . ?
C14 C15 C16 109.1(6) . . ?
C16 C15 P2 126.2(5) . . ?
O2 C16 N1 126.0(7) . . ?
O2 C16 C15 127.4(6) . . ?
N1 C16 C15 106.5(6) . . ?
C18 C17 N1 120.6(7) . . ?
C18 C17 C22 121.3(7) . . ?
C22 C17 N1 118.1(7) . . ?
C17 C18 C19 119.3(8) . . ?
C20 C19 C18 120.3(8) . . ?
C19 C20 C21 120.5(8) . . ?
C22 C21 C20 119.2(8) . . ?
C21 C22 C17 119.3(8) . . ?
C24 C23 P2 119.0(6) . . ?
C28 C23 P2 122.6(6) . . ?
C28 C23 C24 118.1(7) . . ?
C25 C24 C23 120.2(7) . . ?
C26 C25 C24 120.2(8) . . ?
C27 C26 C25 120.4(8) . . ?
C26 C27 C28 120.5(8) . . ?
C27 C28 C23 120.6(7) . . ?
C30 C29 P2 118.7(7) . . ?
C30 C29 C34 117.2(8) . . ?
C34 C29 P2 124.1(7) . . ?
C31 C30 C29 120.3(10) . . ?
C32 C31 C30 121.0(10) . . ?
C33 C32 C31 119.4(9) . . ?
C32 C33 C34 120.2(10) . . ?
C33 C34 C29 121.8(9) . . ?
C36 C35 P3 118.2(6) . . ?
C36 C35 C40 118.9(8) . . ?
C40 C35 P3 122.8(7) . . ?
C37 C36 C35 121.4(9) . . ?
C36 C37 C38 119.9(9) . . ?
C39 C38 C37 119.9(9) . . ?
C38 C39 C40 120.5(9) . . ?
C35 C40 C39 119.5(9) . . ?
C42 C41 P3 120.4(6) . . ?
C42 C41 C46 119.3(7) . . ?
C46 C41 P3 120.0(6) . . ?
C43 C42 C41 120.6(8) . . ?
C42 C43 C44 120.5(8) . . ?
C45 C44 C43 119.5(8) . . ?
C44 C45 C46 120.9(8) . . ?
C45 C46 C41 119.2(8) . . ?
O3 C47 N2 125.5(7) . . ?
O3 C47 C48 128.8(7) . . ?
N2 C47 C48 105.7(6) . . ?
C47 C48 P3 125.0(5) . . ?
C49 C48 P3 125.7(6) . . ?
C49 C48 C47 108.8(6) . . ?
C48 C49 P4 121.8(6) . . ?
C48 C49 C50 108.3(6) . . ?
C50 C49 P4 129.7(5) . . ?
O4 C50 N2 125.9(6) . . ?
O4 C50 C49 127.3(6) . . ?
N2 C50 C49 106.8(6) . . ?
C52 C51 N2 119.0(7) . . ?
C52 C51 C56 120.8(7) . . ?
C56 C51 N2 120.2(7) . . ?
C51 C52 C53 119.3(9) . . ?
C54 C53 C52 119.2(9) . . ?
C55 C54 C53 120.7(9) . . ?
C54 C55 C56 121.7(10) . . ?
C51 C56 C55 118.3(8) . . ?
C58 C57 P4 121.8(6) . . ?
C58 C57 C62 119.1(7) . . ?
C62 C57 P4 119.1(6) . . ?
C57 C58 C59 120.1(8) . . ?
C60 C59 C58 119.5(8) . . ?
C59 C60 C61 120.9(8) . . ?
C60 C61 C62 119.9(8) . . ?
C61 C62 C57 120.5(7) . . ?
C64 C63 P4 121.6(6) . . ?
C68 C63 P4 119.7(6) . . ?
C68 C63 C64 118.7(8) . . ?
C63 C64 C65 120.3(8) . . ?
C66 C65 C64 120.5(9) . . ?
C65 C66 C67 118.7(9) . . ?
C68 C67 C66 120.4(8) . . ?
C67 C68 C63 121.4(8) . . ?
Cl4A C69 Cl3A 113.7(12) . . ?
Cl3B C69 Cl4B 108.5(12) . . ?
Cl6 C70 Cl5 116.0(10) . . ?
Cl7 C71 Cl8 108.6(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT973_wyx207-dcm-cyhex    
;
PROBLEM: Check Calcd Positive Residual Density on     Au1       3.71 eA-3  
RESPONSE: Typical Fourier ripple close to heavy atom
;
####################################################################### 
# 
# 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_wyx257
_database_code_depnum_ccdc_archive 'CCDC 1847920'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H45 Cu N O5 P4, C7 H8'
_chemical_formula_sum            'C69 H53 Cu N O5 P4'
_chemical_formula_weight         1163.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   26.7644(7)
_cell_length_b                   34.3227(7)
_cell_length_c                   25.9458(7)
_cell_angle_alpha                90
_cell_angle_beta                 118.490(2)
_cell_angle_gamma                90
_cell_volume                     20948.1(10)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    103450
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      63.52
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.8053
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7236
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 4 -1 0.0855
3 4 1 0.0869
3 0 -4 0.1274
0 1 0 0.0929
0 3 2 0.1207
-4 0 2 0.1673
-3 -4 -1 0.1023
-3 4 -1 0.1641
-3 4 4 0.1648
-3 -4 4 0.0934
0 -1 0 0.0912
0 3 -2 0.1268

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            143006
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        63.147
_diffrn_reflns_theta_max         63.147
_diffrn_reflns_theta_min         2.326
_diffrn_ambient_temperature      180.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       ?
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Cu
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22111
_reflns_number_total             33321
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2058
_refine_ls_number_reflns         33321
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0997P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C202-C207
 1.39 with sigma of 0.02
3.a Me refined with riding coordinates:
 C201(H20A,H20B,H20C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55),
 C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68), C70(H70), C71(H71), C72(H72), C73(H73),
 C74(H74), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C86(H86), C87(H87),
  C88(H88), C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C95(H95),
 C96(H96), C98(H98), C99(H99), C100(H100), C101(H101), C102(H102), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C114(H114), C115(H115),
 C116(H116), C117(H117), C118(H118), C120(H120), C121(H121), C122(H122),
 C123(H123), C124(H124), C126(H126), C127(H127), C128(H128), C129(H129),
 C130(H130), C132(H132), C133(H133), C134(H134), C135(H135), C136(H136),
 C142(H142), C143(H143), C144(H144), C145(H145), C146(H146), C148(H148),
 C149(H149), C150(H150), C151(H151), C152(H152), C154(H154), C155(H155),
 C156(H156), C157(H157), C158(H158), C160(H160), C161(H161), C162(H162),
 C163(H163), C164(H164), C170(H170), C171(H171), C172(H172), C173(H173),
 C174(H174), C176(H176), C177(H177), C178(H178), C179(H179), C180(H180),
 C182(H182), C183(H183), C184(H184), C185(H185), C186(H186), C189(H189),
 C190(H190), C191(H191), C192(H192), C193(H193), C196(H196), C197(H197),
 C198(H198), C199(H199), C200(H200), C203(H203), C204(H204), C205(H205),
 C206(H206), C207(H207)
3.c Idealised Me refined as rotating group:
 C187(H18A,H18B,H18C), C194(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.27991(2) 0.30387(2) 0.33059(2) 0.05062(13) Uani 1 1 d . . . . .
P1 P 0.34303(4) 0.25242(3) 0.36089(4) 0.0562(2) Uani 1 1 d . . . . .
P2 P 0.34504(4) 0.34067(3) 0.31712(4) 0.0481(2) Uani 1 1 d . . . . .
P3 P 0.19313(4) 0.30214(3) 0.24619(4) 0.0501(2) Uani 1 1 d . . . . .
P4 P 0.23565(4) 0.32999(3) 0.37966(4) 0.0498(2) Uani 1 1 d . . . . .
O1 O 0.44508(14) 0.20956(9) 0.33489(17) 0.0886(9) Uani 1 1 d . . . . .
O2 O 0.45509(10) 0.26766(7) 0.29994(11) 0.0590(6) Uani 1 1 d . . . . .
O3 O 0.45149(10) 0.33131(8) 0.27672(11) 0.0591(6) Uani 1 1 d . . . . .
O4 O 0.06671(11) 0.35346(8) 0.17325(12) 0.0651(7) Uani 1 1 d . . . . .
O5 O 0.13093(11) 0.39459(8) 0.36187(12) 0.0656(7) Uani 1 1 d . . . . .
N1 N 0.08677(12) 0.38271(9) 0.26134(14) 0.0572(8) Uani 1 1 d . . . . .
C1 C 0.32260(19) 0.20211(13) 0.3421(2) 0.0739(12) Uani 1 1 d . . . . .
C2 C 0.3097(2) 0.18814(13) 0.2874(3) 0.0874(14) Uani 1 1 d . . . . .
H2 H 0.3150 0.2043 0.2606 0.105 Uiso 1 1 calc R . . . .
C3 C 0.2887(3) 0.1502(2) 0.2711(4) 0.126(2) Uani 1 1 d . . . . .
H3 H 0.2795 0.1409 0.2331 0.151 Uiso 1 1 calc R . . . .
C4 C 0.2816(4) 0.1275(2) 0.3077(6) 0.168(4) Uani 1 1 d . . . . .
H4 H 0.2677 0.1017 0.2960 0.201 Uiso 1 1 calc R . . . .
C5 C 0.2941(4) 0.1405(2) 0.3632(5) 0.173(4) Uani 1 1 d . . . . .
H5 H 0.2885 0.1239 0.3894 0.208 Uiso 1 1 calc R . . . .
C6 C 0.3154(3) 0.17866(17) 0.3803(3) 0.125(2) Uani 1 1 d . . . . .
H6 H 0.3247 0.1879 0.4183 0.149 Uiso 1 1 calc R . . . .
C7 C 0.39319(17) 0.25112(15) 0.4395(2) 0.0752(13) Uani 1 1 d . . . . .
C8 C 0.4416(3) 0.2289(3) 0.4603(3) 0.137(3) Uani 1 1 d . . . . .
H8 H 0.4473 0.2117 0.4349 0.164 Uiso 1 1 calc R . . . .
C9 C 0.4834(3) 0.2320(4) 0.5206(3) 0.182(5) Uani 1 1 d . . . . .
H9 H 0.5178 0.2176 0.5359 0.218 Uiso 1 1 calc R . . . .
C10 C 0.4721(4) 0.2566(3) 0.5557(3) 0.153(4) Uani 1 1 d . . . . .
H10 H 0.5000 0.2594 0.5957 0.184 Uiso 1 1 calc R . . . .
C11 C 0.4242(4) 0.2765(2) 0.5364(3) 0.128(2) Uani 1 1 d . . . . .
H11 H 0.4170 0.2922 0.5623 0.153 Uiso 1 1 calc R . . . .
C12 C 0.3846(2) 0.27385(17) 0.4774(2) 0.0935(16) Uani 1 1 d . . . . .
H12 H 0.3504 0.2884 0.4631 0.112 Uiso 1 1 calc R . . . .
C13 C 0.42850(17) 0.24307(12) 0.32309(18) 0.0635(10) Uani 1 1 d . . . . .
C14 C 0.38601(15) 0.26518(11) 0.32761(16) 0.0541(9) Uani 1 1 d . . . . .
C15 C 0.38719(14) 0.30331(10) 0.30920(15) 0.0486(8) Uani 1 1 d . . . . .
C16 C 0.43215(15) 0.30536(11) 0.29327(15) 0.0516(8) Uani 1 1 d . . . . .
C17 C 0.39723(14) 0.36912(10) 0.37949(15) 0.0483(8) Uani 1 1 d . . . . .
C18 C 0.39616(17) 0.36914(12) 0.43230(17) 0.0638(10) Uani 1 1 d . . . . .
H18 H 0.3668 0.3557 0.4355 0.077 Uiso 1 1 calc R . . . .
C19 C 0.43729(18) 0.38851(14) 0.48028(18) 0.0749(12) Uani 1 1 d . . . . .
H19 H 0.4367 0.3876 0.5166 0.090 Uiso 1 1 calc R . . . .
C20 C 0.47933(17) 0.40920(13) 0.47612(18) 0.0680(11) Uani 1 1 d . . . . .
H20 H 0.5072 0.4228 0.5092 0.082 Uiso 1 1 calc R . . . .
C21 C 0.48070(15) 0.41002(11) 0.42382(17) 0.0564(9) Uani 1 1 d . . . . .
H21 H 0.5096 0.4242 0.4208 0.068 Uiso 1 1 calc R . . . .
C22 C 0.43983(14) 0.39012(10) 0.37547(16) 0.0513(8) Uani 1 1 d . . . . .
H22 H 0.4409 0.3908 0.3394 0.062 Uiso 1 1 calc R . . . .
C23 C 0.32388(14) 0.37414(10) 0.25564(15) 0.0494(8) Uani 1 1 d . . . . .
C24 C 0.30281(15) 0.41037(11) 0.26063(17) 0.0569(9) Uani 1 1 d . . . . .
H24 H 0.2995 0.4165 0.2946 0.068 Uiso 1 1 calc R . . . .
C25 C 0.28674(16) 0.43724(12) 0.21593(19) 0.0651(10) Uani 1 1 d . . . . .
H25 H 0.2733 0.4621 0.2197 0.078 Uiso 1 1 calc R . . . .
C26 C 0.28999(17) 0.42827(13) 0.16597(19) 0.0686(11) Uani 1 1 d . . . . .
H26 H 0.2790 0.4469 0.1354 0.082 Uiso 1 1 calc R . . . .
C27 C 0.30930(17) 0.39204(13) 0.16055(18) 0.0679(11) Uani 1 1 d . . . . .
H27 H 0.3111 0.3856 0.1259 0.082 Uiso 1 1 calc R . . . .
C28 C 0.32608(15) 0.36499(11) 0.20526(16) 0.0574(9) Uani 1 1 d . . . . .
H28 H 0.3391 0.3401 0.2011 0.069 Uiso 1 1 calc R . . . .
C29 C 0.18436(15) 0.31660(12) 0.17511(15) 0.0556(9) Uani 1 1 d . . . . .
C30 C 0.1894(2) 0.28900(15) 0.1398(2) 0.0829(13) Uani 1 1 d . . . . .
H30 H 0.1956 0.2625 0.1517 0.099 Uiso 1 1 calc R . . . .
C31 C 0.1855(3) 0.3000(2) 0.0864(2) 0.1041(18) Uani 1 1 d . . . . .
H31 H 0.1900 0.2810 0.0624 0.125 Uiso 1 1 calc R . . . .
C32 C 0.1752(2) 0.3377(2) 0.0682(2) 0.0941(16) Uani 1 1 d . . . . .
H32 H 0.1716 0.3447 0.0312 0.113 Uiso 1 1 calc R . . . .
C33 C 0.16996(18) 0.36526(15) 0.10294(19) 0.0754(12) Uani 1 1 d . . . . .
H33 H 0.1623 0.3915 0.0899 0.090 Uiso 1 1 calc R . . . .
C34 C 0.17590(16) 0.35513(12) 0.15744(16) 0.0602(10) Uani 1 1 d . . . . .
H34 H 0.1741 0.3746 0.1825 0.072 Uiso 1 1 calc R . . . .
C35 C 0.14852(16) 0.25903(12) 0.23021(17) 0.0599(10) Uani 1 1 d . . . . .
C36 C 0.09093(18) 0.25858(14) 0.1906(2) 0.0855(14) Uani 1 1 d . . . . .
H36 H 0.0727 0.2817 0.1702 0.103 Uiso 1 1 calc R . . . .
C37 C 0.0598(2) 0.22451(17) 0.1805(3) 0.1049(19) Uani 1 1 d . . . . .
H37 H 0.0204 0.2247 0.1533 0.126 Uiso 1 1 calc R . . . .
C38 C 0.0842(2) 0.19119(17) 0.2085(3) 0.0992(17) Uani 1 1 d . . . . .
H38 H 0.0620 0.1683 0.2018 0.119 Uiso 1 1 calc R . . . .
C39 C 0.1412(2) 0.19050(14) 0.2467(2) 0.0905(15) Uani 1 1 d . . . . .
H39 H 0.1589 0.1669 0.2656 0.109 Uiso 1 1 calc R . . . .
C40 C 0.17311(19) 0.22444(12) 0.2579(2) 0.0723(12) Uani 1 1 d . . . . .
H40 H 0.2126 0.2238 0.2851 0.087 Uiso 1 1 calc R . . . .
C41 C 0.09759(16) 0.35800(11) 0.22452(18) 0.0574(9) Uani 1 1 d . . . . .
C42 C 0.15405(14) 0.33873(10) 0.26366(15) 0.0498(8) Uani 1 1 d . . . . .
C43 C 0.17274(15) 0.35109(10) 0.31860(15) 0.0498(8) Uani 1 1 d . . . . .
C44 C 0.13003(15) 0.37946(11) 0.31979(17) 0.0553(9) Uani 1 1 d . . . . .
C45 C 0.03960(17) 0.40879(13) 0.2413(2) 0.0706(11) Uani 1 1 d . . . . .
C46 C 0.0245(2) 0.42948(15) 0.1901(2) 0.0912(15) Uani 1 1 d . . . . .
H46 H 0.0461 0.4276 0.1699 0.109 Uiso 1 1 calc R . . . .
C47 C -0.0237(3) 0.4533(2) 0.1694(3) 0.134(3) Uani 1 1 d . . . . .
H47 H -0.0355 0.4672 0.1338 0.161 Uiso 1 1 calc R . . . .
C48 C -0.0541(3) 0.4569(3) 0.1985(4) 0.144(3) Uani 1 1 d . . . . .
H48 H -0.0869 0.4730 0.1831 0.173 Uiso 1 1 calc R . . . .
C49 C -0.0371(3) 0.4369(2) 0.2511(4) 0.130(3) Uani 1 1 d . . . . .
H49 H -0.0575 0.4402 0.2724 0.156 Uiso 1 1 calc R . . . .
C50 C 0.0103(2) 0.41175(16) 0.2726(3) 0.0922(16) Uani 1 1 d . . . . .
H50 H 0.0216 0.3973 0.3076 0.111 Uiso 1 1 calc R . . . .
C51 C 0.20024(15) 0.29717(11) 0.40754(15) 0.0545(9) Uani 1 1 d . . . . .
C52 C 0.20168(16) 0.25707(12) 0.39850(17) 0.0625(10) Uani 1 1 d . . . . .
H52 H 0.2230 0.2470 0.3809 0.075 Uiso 1 1 calc R . . . .
C53 C 0.17117(18) 0.23209(13) 0.41585(19) 0.0719(12) Uani 1 1 d . . . . .
H53 H 0.1715 0.2048 0.4098 0.086 Uiso 1 1 calc R . . . .
C54 C 0.14078(19) 0.24684(16) 0.4417(2) 0.0845(15) Uani 1 1 d . . . . .
H54 H 0.1204 0.2296 0.4535 0.101 Uiso 1 1 calc R . . . .
C55 C 0.13957(18) 0.28650(16) 0.45055(19) 0.0781(13) Uani 1 1 d . . . . .
H55 H 0.1183 0.2963 0.4684 0.094 Uiso 1 1 calc R . . . .
C56 C 0.16896(17) 0.31184(13) 0.43370(17) 0.0658(10) Uani 1 1 d . . . . .
H56 H 0.1680 0.3391 0.4398 0.079 Uiso 1 1 calc R . . . .
C57 C 0.26607(15) 0.36708(11) 0.43619(15) 0.0517(9) Uani 1 1 d . . . . .
C58 C 0.29759(16) 0.35501(12) 0.49404(16) 0.0600(10) Uani 1 1 d . . . . .
H58 H 0.2998 0.3281 0.5034 0.072 Uiso 1 1 calc R . . . .
C59 C 0.32581(18) 0.38221(13) 0.53817(18) 0.0690(11) Uani 1 1 d . . . . .
H59 H 0.3475 0.3738 0.5777 0.083 Uiso 1 1 calc R . . . .
C60 C 0.32244(19) 0.42113(13) 0.52492(19) 0.0720(12) Uani 1 1 d . . . . .
H60 H 0.3411 0.4397 0.5553 0.086 Uiso 1 1 calc R . . . .
C61 C 0.29195(17) 0.43330(13) 0.46735(19) 0.0671(11) Uani 1 1 d . . . . .
H61 H 0.2903 0.4602 0.4581 0.080 Uiso 1 1 calc R . . . .
C62 C 0.26390(16) 0.40644(11) 0.42315(17) 0.0585(9) Uani 1 1 d . . . . .
H62 H 0.2430 0.4150 0.3836 0.070 Uiso 1 1 calc R . . . .
Cu2 Cu 0.17008(2) 0.59159(2) 0.24601(2) 0.05451(14) Uani 1 1 d . . . . .
P5 P 0.15875(4) 0.56158(3) 0.16106(4) 0.0559(2) Uani 1 1 d . . . . .
P6 P 0.20780(4) 0.53497(3) 0.29635(4) 0.0497(2) Uani 1 1 d . . . . .
P7 P 0.09587(4) 0.61115(3) 0.26157(5) 0.0642(3) Uani 1 1 d . . . . .
P8 P 0.21307(4) 0.65096(3) 0.27862(4) 0.0540(2) Uani 1 1 d . . . . .
O6 O 0.12509(12) 0.47131(8) 0.09190(12) 0.0714(8) Uani 1 1 d . . . . .
O7 O 0.14964(10) 0.44529(7) 0.18106(11) 0.0592(6) Uani 1 1 d . . . . .
O8 O 0.18701(11) 0.43460(7) 0.27840(12) 0.0624(7) Uani 1 1 d . . . . .
O9 O 0.06099(12) 0.67317(9) 0.34467(13) 0.0758(8) Uani 1 1 d . . . . .
O10 O 0.23342(12) 0.72225(8) 0.38120(12) 0.0706(7) Uani 1 1 d . . . . .
N2 N 0.14749(13) 0.70343(9) 0.37566(14) 0.0613(8) Uani 1 1 d . . . . .
C63 C 0.10049(18) 0.56872(12) 0.08715(18) 0.0667(11) Uani 1 1 d . . . . .
C64 C 0.1046(2) 0.59758(15) 0.0517(2) 0.0891(14) Uani 1 1 d . . . . .
H64 H 0.1389 0.6120 0.0652 0.107 Uiso 1 1 calc R . . . .
C65 C 0.0593(3) 0.6056(2) -0.0031(3) 0.114(2) Uani 1 1 d . . . . .
H65 H 0.0628 0.6251 -0.0270 0.137 Uiso 1 1 calc R . . . .
C66 C 0.0085(3) 0.5849(2) -0.0230(2) 0.109(2) Uani 1 1 d . . . . .
H66 H -0.0228 0.5907 -0.0602 0.131 Uiso 1 1 calc R . . . .
C67 C 0.0039(2) 0.55613(16) 0.0111(2) 0.0945(16) Uani 1 1 d . . . . .
H67 H -0.0303 0.5416 -0.0026 0.113 Uiso 1 1 calc R . . . .
C68 C 0.04988(19) 0.54844(13) 0.06627(19) 0.0758(12) Uani 1 1 d . . . . .
H68 H 0.0463 0.5288 0.0901 0.091 Uiso 1 1 calc R . . . .
C69 C 0.22189(17) 0.56564(12) 0.1513(2) 0.0670(11) Uani 1 1 d . . . . .
C70 C 0.2574(2) 0.59760(14) 0.1734(2) 0.0832(13) Uani 1 1 d . . . . .
H70 H 0.2473 0.6181 0.1912 0.100 Uiso 1 1 calc R . . . .
C71 C 0.3071(2) 0.60023(18) 0.1700(3) 0.1048(18) Uani 1 1 d . . . . .
H71 H 0.3306 0.6226 0.1852 0.126 Uiso 1 1 calc R . . . .
C72 C 0.3225(3) 0.57188(18) 0.1458(4) 0.132(3) Uani 1 1 d . . . . .
H72 H 0.3570 0.5738 0.1440 0.158 Uiso 1 1 calc R . . . .
C73 C 0.2882(3) 0.53950(19) 0.1233(5) 0.168(4) Uani 1 1 d . . . . .
H73 H 0.2989 0.5191 0.1058 0.202 Uiso 1 1 calc R . . . .
C74 C 0.2373(3) 0.53681(16) 0.1265(3) 0.119(2) Uani 1 1 d . . . . .
H74 H 0.2137 0.5145 0.1111 0.143 Uiso 1 1 calc R . . . .
C75 C 0.14153(16) 0.47702(11) 0.14364(19) 0.0595(10) Uani 1 1 d . . . . .
C76 C 0.15639(15) 0.51175(10) 0.17956(16) 0.0544(9) Uani 1 1 d . . . . .
C77 C 0.17605(14) 0.50023(10) 0.23822(16) 0.0506(8) Uani 1 1 d . . . . .
C78 C 0.17321(15) 0.45863(11) 0.23906(17) 0.0546(9) Uani 1 1 d . . . . .
C79 C 0.19416(15) 0.51996(10) 0.35591(17) 0.0527(9) Uani 1 1 d . . . . .
C80 C 0.15191(18) 0.49377(12) 0.3489(2) 0.0665(11) Uani 1 1 d . . . . .
H80 H 0.1289 0.4820 0.3118 0.080 Uiso 1 1 calc R . . . .
C81 C 0.1434(2) 0.48477(13) 0.3967(2) 0.0804(14) Uani 1 1 d . . . . .
H81 H 0.1141 0.4672 0.3918 0.096 Uiso 1 1 calc R . . . .
C82 C 0.1769(2) 0.50099(13) 0.4502(2) 0.0782(12) Uani 1 1 d . . . . .
H82 H 0.1713 0.4941 0.4826 0.094 Uiso 1 1 calc R . . . .
C83 C 0.21871(19) 0.52733(12) 0.4577(2) 0.0696(11) Uani 1 1 d . . . . .
H83 H 0.2418 0.5387 0.4950 0.084 Uiso 1 1 calc R . . . .
C84 C 0.22697(16) 0.53718(11) 0.41024(17) 0.0590(9) Uani 1 1 d . . . . .
H84 H 0.2552 0.5558 0.4151 0.071 Uiso 1 1 calc R . . . .
C85 C 0.28394(15) 0.52573(10) 0.32676(15) 0.0497(8) Uani 1 1 d . . . . .
C86 C 0.31891(16) 0.55341(11) 0.32120(18) 0.0615(10) Uani 1 1 d . . . . .
H86 H 0.3035 0.5778 0.3033 0.074 Uiso 1 1 calc R . . . .
C87 C 0.37623(17) 0.54574(13) 0.3416(2) 0.0711(11) Uani 1 1 d . . . . .
H87 H 0.3998 0.5647 0.3371 0.085 Uiso 1 1 calc R . . . .
C88 C 0.39903(17) 0.51052(12) 0.36852(19) 0.0663(11) Uani 1 1 d . . . . .
H88 H 0.4383 0.5053 0.3827 0.080 Uiso 1 1 calc R . . . .
C89 C 0.36488(16) 0.48298(11) 0.37471(17) 0.0603(10) Uani 1 1 d . . . . .
H89 H 0.3805 0.4588 0.3932 0.072 Uiso 1 1 calc R . . . .
C90 C 0.30751(15) 0.49066(10) 0.35391(16) 0.0530(9) Uani 1 1 d . . . . .
H90 H 0.2841 0.4716 0.3584 0.064 Uiso 1 1 calc R . . . .
C91 C 0.03257(17) 0.63071(14) 0.2002(2) 0.0840(15) Uani 1 1 d . . . . .
C92 C -0.0098(2) 0.6483(2) 0.2085(3) 0.151(3) Uani 1 1 d . . . . .
H92 H -0.0049 0.6519 0.2469 0.181 Uiso 1 1 calc R . . . .
C93 C -0.0592(3) 0.6607(3) 0.1600(3) 0.178(4) Uani 1 1 d . . . . .
H93 H -0.0879 0.6736 0.1653 0.213 Uiso 1 1 calc R . . . .
C94 C -0.0669(3) 0.6544(2) 0.1052(3) 0.153(4) Uani 1 1 d . . . . .
H94 H -0.1015 0.6625 0.0724 0.184 Uiso 1 1 calc R . . . .
C95 C -0.0253(2) 0.63631(16) 0.0955(2) 0.111(2) Uani 1 1 d . . . . .
H95 H -0.0306 0.6325 0.0570 0.133 Uiso 1 1 calc R . . . .
C96 C 0.02369(19) 0.62416(14) 0.1442(2) 0.0830(14) Uani 1 1 d . . . . .
H96 H 0.0520 0.6109 0.1388 0.100 Uiso 1 1 calc R . . . .
C97 C 0.06692(18) 0.58297(14) 0.3012(2) 0.0785(13) Uani 1 1 d . . . . .
C98 C 0.09053(18) 0.58420(13) 0.3610(2) 0.0762(13) Uani 1 1 d . . . . .
H98 H 0.1238 0.5993 0.3828 0.091 Uiso 1 1 calc R . . . .
C99 C 0.0669(2) 0.56379(16) 0.3906(3) 0.0982(17) Uani 1 1 d . . . . .
H99 H 0.0832 0.5660 0.4320 0.118 Uiso 1 1 calc R . . . .
C100 C 0.0212(3) 0.5410(2) 0.3609(4) 0.135(3) Uani 1 1 d . . . . .
H100 H 0.0050 0.5274 0.3813 0.162 Uiso 1 1 calc R . . . .
C101 C -0.0017(3) 0.5373(2) 0.3025(4) 0.154(3) Uani 1 1 d . . . . .
H101 H -0.0334 0.5205 0.2823 0.185 Uiso 1 1 calc R . . . .
C102 C 0.0203(2) 0.55802(19) 0.2697(3) 0.118(2) Uani 1 1 d . . . . .
H102 H 0.0042 0.5550 0.2284 0.141 Uiso 1 1 calc R . . . .
C103 C 0.10508(18) 0.67629(11) 0.34413(17) 0.0618(10) Uani 1 1 d . . . . .
C104 C 0.12786(15) 0.65292(11) 0.30990(17) 0.0582(9) Uani 1 1 d . . . . .
C105 C 0.17808(15) 0.66762(10) 0.31981(16) 0.0558(9) Uani 1 1 d . . . . .
C106 C 0.19204(18) 0.70149(11) 0.36293(17) 0.0625(11) Uani 1 1 d . . . . .
C107 C 0.14306(19) 0.73108(12) 0.41531(19) 0.0690(11) Uani 1 1 d . . . . .
C108 C 0.1810(2) 0.73189(18) 0.4723(2) 0.1051(18) Uani 1 1 d . . . . .
H108 H 0.2105 0.7129 0.4874 0.126 Uiso 1 1 calc R . . . .
C109 C 0.1787(3) 0.7596(2) 0.5100(3) 0.122(2) Uani 1 1 d . . . . .
H109 H 0.2073 0.7606 0.5499 0.147 Uiso 1 1 calc R . . . .
C110 C 0.1349(3) 0.78526(19) 0.4888(3) 0.114(2) Uani 1 1 d . . . . .
H110 H 0.1322 0.8038 0.5145 0.136 Uiso 1 1 calc R . . . .
C111 C 0.0936(3) 0.78486(15) 0.4298(3) 0.1001(17) Uani 1 1 d . . . . .
H111 H 0.0633 0.8032 0.4154 0.120 Uiso 1 1 calc R . . . .
C112 C 0.0973(2) 0.75741(13) 0.3923(2) 0.0786(12) Uani 1 1 d . . . . .
H112 H 0.0695 0.7565 0.3521 0.094 Uiso 1 1 calc R . . . .
C113 C 0.19223(16) 0.68991(11) 0.22395(17) 0.0589(9) Uani 1 1 d . . . . .
C114 C 0.21511(17) 0.72712(11) 0.23822(19) 0.0635(10) Uani 1 1 d . . . . .
H114 H 0.2445 0.7325 0.2768 0.076 Uiso 1 1 calc R . . . .
C115 C 0.19536(19) 0.75648(13) 0.1966(2) 0.0727(12) Uani 1 1 d . . . . .
H115 H 0.2117 0.7818 0.2065 0.087 Uiso 1 1 calc R . . . .
C116 C 0.1518(2) 0.74904(15) 0.1405(2) 0.0807(13) Uani 1 1 d . . . . .
H116 H 0.1378 0.7692 0.1121 0.097 Uiso 1 1 calc R . . . .
C117 C 0.1291(2) 0.71234(16) 0.1265(2) 0.0852(14) Uani 1 1 d . . . . .
H117 H 0.0990 0.7073 0.0882 0.102 Uiso 1 1 calc R . . . .
C118 C 0.14932(18) 0.68248(13) 0.16731(18) 0.0701(11) Uani 1 1 d . . . . .
H118 H 0.1339 0.6570 0.1566 0.084 Uiso 1 1 calc R . . . .
C119 C 0.28899(15) 0.65766(10) 0.32502(17) 0.0556(9) Uani 1 1 d . . . . .
C120 C 0.32283(17) 0.66622(11) 0.29899(18) 0.0629(10) Uani 1 1 d . . . . .
H120 H 0.3054 0.6713 0.2581 0.075 Uiso 1 1 calc R . . . .
C121 C 0.38171(17) 0.66741(12) 0.3322(2) 0.0708(11) Uani 1 1 d . . . . .
H121 H 0.4045 0.6733 0.3142 0.085 Uiso 1 1 calc R . . . .
C122 C 0.40662(17) 0.66006(12) 0.3913(2) 0.0722(12) Uani 1 1 d . . . . .
H122 H 0.4468 0.6609 0.4142 0.087 Uiso 1 1 calc R . . . .
C123 C 0.37393(17) 0.65152(12) 0.41744(18) 0.0673(11) Uani 1 1 d . . . . .
H123 H 0.3917 0.6465 0.4584 0.081 Uiso 1 1 calc R . . . .
C124 C 0.31516(16) 0.65019(11) 0.38480(17) 0.0602(10) Uani 1 1 d . . . . .
H124 H 0.2929 0.6442 0.4033 0.072 Uiso 1 1 calc R . . . .
Cu3 Cu 0.36324(2) 0.62165(2) 0.69297(2) 0.05150(14) Uani 1 1 d . . . . .
P9 P 0.27740(5) 0.59036(3) 0.65928(5) 0.0617(3) Uani 1 1 d . . . . .
P10 P 0.35029(4) 0.62310(3) 0.59861(4) 0.0472(2) Uani 1 1 d . . . . .
P11 P 0.38038(4) 0.68349(3) 0.73284(4) 0.0489(2) Uani 1 1 d . . . . .
P12 P 0.44500(5) 0.60046(3) 0.77248(4) 0.0575(2) Uani 1 1 d . . . . .
O11 O 0.14230(13) 0.59099(10) 0.54193(18) 0.0966(11) Uani 1 1 d . . . . .
O12 O 0.18062(10) 0.61702(8) 0.48879(14) 0.0737(8) Uani 1 1 d . . . . .
O13 O 0.24063(11) 0.63683(8) 0.45509(13) 0.0719(8) Uani 1 1 d . . . . .
O14 O 0.49126(12) 0.74696(9) 0.80692(12) 0.0705(7) Uani 1 1 d . . . . .
O15 O 0.58275(13) 0.62995(10) 0.86209(13) 0.0890(10) Uani 1 1 d . . . . .
N3 N 0.55227(13) 0.69365(11) 0.84102(14) 0.0709(10) Uani 1 1 d . . . . .
C125 C 0.2277(2) 0.59855(13) 0.6880(3) 0.0857(15) Uani 1 1 d . . . . .
C126 C 0.2296(4) 0.57388(17) 0.7314(4) 0.144(3) Uani 1 1 d . . . . .
H126 H 0.2545 0.5521 0.7444 0.173 Uiso 1 1 calc R . . . .
C127 C 0.1940(5) 0.5821(2) 0.7552(5) 0.208(5) Uani 1 1 d . . . . .
H127 H 0.1937 0.5650 0.7839 0.249 Uiso 1 1 calc R . . . .
C128 C 0.1601(4) 0.6133(2) 0.7388(5) 0.182(5) Uani 1 1 d . . . . .
H128 H 0.1374 0.6183 0.7572 0.218 Uiso 1 1 calc R . . . .
C129 C 0.1572(3) 0.63805(19) 0.6965(4) 0.135(3) Uani 1 1 d . . . . .
H129 H 0.1322 0.6598 0.6845 0.162 Uiso 1 1 calc R . . . .
C130 C 0.1923(2) 0.63059(15) 0.6709(3) 0.0945(17) Uani 1 1 d . . . . .
H130 H 0.1916 0.6477 0.6418 0.113 Uiso 1 1 calc R . . . .
C131 C 0.2806(2) 0.53734(12) 0.6577(2) 0.0676(11) Uani 1 1 d . . . . .
C132 C 0.3291(2) 0.51808(14) 0.6939(3) 0.0987(17) Uani 1 1 d . . . . .
H132 H 0.3618 0.5324 0.7201 0.118 Uiso 1 1 calc R . . . .
C133 C 0.3313(3) 0.47773(16) 0.6932(4) 0.134(3) Uani 1 1 d . . . . .
H133 H 0.3649 0.4645 0.7200 0.161 Uiso 1 1 calc R . . . .
C134 C 0.2852(3) 0.45705(16) 0.6538(4) 0.124(2) Uani 1 1 d . . . . .
H134 H 0.2879 0.4296 0.6506 0.149 Uiso 1 1 calc R . . . .
C135 C 0.2364(3) 0.47534(15) 0.6198(3) 0.110(2) Uani 1 1 d . . . . .
H135 H 0.2035 0.4606 0.5950 0.132 Uiso 1 1 calc R . . . .
C136 C 0.2331(2) 0.51544(14) 0.6201(3) 0.0939(15) Uani 1 1 d . . . . .
H136 H 0.1984 0.5282 0.5948 0.113 Uiso 1 1 calc R . . . .
C137 C 0.18518(19) 0.60285(13) 0.5419(2) 0.0765(13) Uani 1 1 d . . . . .
C138 C 0.24323(16) 0.60586(11) 0.5851(2) 0.0627(10) Uani 1 1 d . . . . .
C139 C 0.27441(15) 0.62079(10) 0.55822(17) 0.0558(9) Uani 1 1 d . . . . .
C140 C 0.23547(16) 0.62631(11) 0.4972(2) 0.0628(10) Uani 1 1 d . . . . .
C141 C 0.37363(14) 0.58065(10) 0.57347(15) 0.0464(8) Uani 1 1 d . . . . .
C142 C 0.40094(16) 0.55037(11) 0.61173(17) 0.0575(9) Uani 1 1 d . . . . .
H142 H 0.4089 0.5523 0.6514 0.069 Uiso 1 1 calc R . . . .
C143 C 0.41708(18) 0.51673(11) 0.59263(19) 0.0664(10) Uani 1 1 d . . . . .
H143 H 0.4355 0.4959 0.6191 0.080 Uiso 1 1 calc R . . . .
C144 C 0.40604(17) 0.51428(11) 0.5353(2) 0.0662(11) Uani 1 1 d . . . . .
H144 H 0.4173 0.4918 0.5222 0.079 Uiso 1 1 calc R . . . .
C145 C 0.37883(15) 0.54409(12) 0.49703(17) 0.0606(10) Uani 1 1 d . . . . .
H145 H 0.3711 0.5421 0.4574 0.073 Uiso 1 1 calc R . . . .
C146 C 0.36246(14) 0.57707(11) 0.51581(16) 0.0538(9) Uani 1 1 d . . . . .
H146 H 0.3433 0.5975 0.4888 0.065 Uiso 1 1 calc R . . . .
C147 C 0.37448(14) 0.66364(10) 0.57072(14) 0.0478(8) Uani 1 1 d . . . . .
C148 C 0.33855(17) 0.69321(11) 0.53712(17) 0.0598(9) Uani 1 1 d . . . . .
H148 H 0.2994 0.6925 0.5269 0.072 Uiso 1 1 calc R . . . .
C149 C 0.35956(19) 0.72392(12) 0.51836(18) 0.0697(11) Uani 1 1 d . . . . .
H149 H 0.3349 0.7443 0.4956 0.084 Uiso 1 1 calc R . . . .
C150 C 0.41592(19) 0.72484(12) 0.53258(18) 0.0684(11) Uani 1 1 d . . . . .
H150 H 0.4299 0.7457 0.5190 0.082 Uiso 1 1 calc R . . . .
C151 C 0.45228(18) 0.69592(12) 0.56633(18) 0.0637(10) Uani 1 1 d . . . . .
H151 H 0.4913 0.6966 0.5762 0.076 Uiso 1 1 calc R . . . .
C152 C 0.43127(15) 0.66560(11) 0.58590(16) 0.0540(9) Uani 1 1 d . . . . .
H152 H 0.4565 0.6459 0.6101 0.065 Uiso 1 1 calc R . . . .
C153 C 0.37167(15) 0.72898(10) 0.69297(15) 0.0510(8) Uani 1 1 d . . . . .
C154 C 0.32486(17) 0.75244(11) 0.67958(17) 0.0617(10) Uani 1 1 d . . . . .
H154 H 0.2972 0.7447 0.6906 0.074 Uiso 1 1 calc R . . . .
C155 C 0.3186(2) 0.78704(13) 0.6503(2) 0.0774(12) Uani 1 1 d . . . . .
H155 H 0.2864 0.8030 0.6410 0.093 Uiso 1 1 calc R . . . .
C156 C 0.3588(2) 0.79861(13) 0.6345(2) 0.0814(13) Uani 1 1 d . . . . .
H156 H 0.3546 0.8228 0.6150 0.098 Uiso 1 1 calc R . . . .
C157 C 0.4055(2) 0.77491(13) 0.6469(2) 0.0740(12) Uani 1 1 d . . . . .
H157 H 0.4332 0.7827 0.6359 0.089 Uiso 1 1 calc R . . . .
C158 C 0.41078(17) 0.73989(11) 0.67541(17) 0.0590(9) Uani 1 1 d . . . . .
H158 H 0.4418 0.7231 0.6830 0.071 Uiso 1 1 calc R . . . .
C159 C 0.35624(16) 0.69520(10) 0.78605(16) 0.0541(9) Uani 1 1 d . . . . .
C160 C 0.37336(17) 0.72816(11) 0.82070(16) 0.0590(9) Uani 1 1 d . . . . .
H160 H 0.3986 0.7461 0.8172 0.071 Uiso 1 1 calc R . . . .
C161 C 0.35379(19) 0.73519(12) 0.86075(17) 0.0653(11) Uani 1 1 d . . . . .
H161 H 0.3665 0.7576 0.8852 0.078 Uiso 1 1 calc R . . . .
C162 C 0.3166(2) 0.71024(13) 0.8650(2) 0.0797(13) Uani 1 1 d . . . . .
H162 H 0.3031 0.7154 0.8923 0.096 Uiso 1 1 calc R . . . .
C163 C 0.2985(3) 0.67793(14) 0.8307(3) 0.0995(18) Uani 1 1 d . . . . .
H163 H 0.2726 0.6605 0.8340 0.119 Uiso 1 1 calc R . . . .
C164 C 0.3178(2) 0.67040(12) 0.7904(2) 0.0773(13) Uani 1 1 d . . . . .
H164 H 0.3046 0.6481 0.7659 0.093 Uiso 1 1 calc R . . . .
C165 C 0.49964(17) 0.71245(14) 0.80839(17) 0.0634(10) Uani 1 1 d . . . . .
C166 C 0.45723(16) 0.68019(11) 0.77947(15) 0.0535(9) Uani 1 1 d . . . . .
C167 C 0.48369(16) 0.64589(12) 0.79522(15) 0.0570(9) Uani 1 1 d . . . . .
C168 C 0.54617(18) 0.65353(14) 0.83640(17) 0.0699(12) Uani 1 1 d . . . . .
C169 C 0.60538(19) 0.71380(18) 0.8728(2) 0.0861(15) Uani 1 1 d . . . . .
C170 C 0.6168(2) 0.7452(2) 0.8473(2) 0.1003(18) Uani 1 1 d . . . . .
H170 H 0.5905 0.7534 0.8087 0.120 Uiso 1 1 calc R . . . .
C171 C 0.6686(3) 0.7649(2) 0.8798(3) 0.119(2) Uani 1 1 d . . . . .
H171 H 0.6776 0.7868 0.8633 0.143 Uiso 1 1 calc R . . . .
C172 C 0.7060(2) 0.7526(3) 0.9350(3) 0.125(3) Uani 1 1 d . . . . .
H172 H 0.7407 0.7663 0.9571 0.150 Uiso 1 1 calc R . . . .
C173 C 0.6940(3) 0.7211(3) 0.9588(3) 0.130(3) Uani 1 1 d . . . . .
H173 H 0.7212 0.7126 0.9968 0.156 Uiso 1 1 calc R . . . .
C174 C 0.6432(2) 0.70077(19) 0.9291(2) 0.1052(19) Uani 1 1 d . . . . .
H174 H 0.6347 0.6791 0.9463 0.126 Uiso 1 1 calc R . . . .
C175 C 0.4390(3) 0.58814(15) 0.8378(2) 0.0863(15) Uani 1 1 d . . . . .
C176 C 0.4852(4) 0.5843(3) 0.8913(3) 0.181(4) Uani 1 1 d . . . . .
H176 H 0.5225 0.5871 0.8960 0.217 Uiso 1 1 calc R . . . .
C177 C 0.4765(6) 0.5759(5) 0.9402(4) 0.253(7) Uani 1 1 d . . . . .
H177 H 0.5082 0.5716 0.9778 0.304 Uiso 1 1 calc R . . . .
C178 C 0.4227(7) 0.5739(4) 0.9330(6) 0.213(6) Uani 1 1 d . . . . .
H178 H 0.4167 0.5740 0.9663 0.256 Uiso 1 1 calc R . . . .
C179 C 0.3782(5) 0.5719(3) 0.8790(5) 0.166(4) Uani 1 1 d . . . . .
H179 H 0.3419 0.5640 0.8734 0.200 Uiso 1 1 calc R . . . .
C180 C 0.3858(3) 0.58136(17) 0.8314(3) 0.121(2) Uani 1 1 d . . . . .
H180 H 0.3536 0.5832 0.7936 0.145 Uiso 1 1 calc R . . . .
C181 C 0.49459(18) 0.56489(11) 0.77067(17) 0.0605(10) Uani 1 1 d . . . . .
C182 C 0.52861(16) 0.57388(11) 0.74669(16) 0.0553(9) Uani 1 1 d . . . . .
H182 H 0.5289 0.5997 0.7337 0.066 Uiso 1 1 calc R . . . .
C183 C 0.56285(17) 0.54589(13) 0.74095(18) 0.0653(10) Uani 1 1 d . . . . .
H183 H 0.5878 0.5529 0.7260 0.078 Uiso 1 1 calc R . . . .
C184 C 0.5610(2) 0.50808(14) 0.7567(2) 0.0810(13) Uani 1 1 d . . . . .
H184 H 0.5845 0.4889 0.7528 0.097 Uiso 1 1 calc R . . . .
C185 C 0.5247(3) 0.49814(15) 0.7784(3) 0.1032(19) Uani 1 1 d . . . . .
H185 H 0.5226 0.4718 0.7886 0.124 Uiso 1 1 calc R . . . .
C186 C 0.4915(2) 0.52596(14) 0.7853(2) 0.0919(16) Uani 1 1 d . . . . .
H186 H 0.4664 0.5188 0.8000 0.110 Uiso 1 1 calc R . . . .
C187 C -0.0182(4) 0.7321(3) -0.0140(4) 0.177(3) Uiso 1 1 d . . . . .
H18A H -0.0185 0.7155 0.0166 0.266 Uiso 1 1 calc GR . . . .
H18B H 0.0043 0.7196 -0.0301 0.266 Uiso 1 1 calc GR . . . .
H18C H -0.0573 0.7359 -0.0453 0.266 Uiso 1 1 calc GR . . . .
C188 C 0.0074(3) 0.7706(2) 0.0117(3) 0.124(2) Uiso 1 1 d . . . . .
C189 C 0.0039(3) 0.7847(2) 0.0584(3) 0.123(2) Uiso 1 1 d . . . . .
H189 H -0.0131 0.7695 0.0764 0.148 Uiso 1 1 calc R . . . .
C190 C 0.0249(4) 0.8211(3) 0.0800(4) 0.162(3) Uiso 1 1 d . . . . .
H190 H 0.0208 0.8314 0.1117 0.194 Uiso 1 1 calc R . . . .
C191 C 0.0523(4) 0.8429(3) 0.0552(4) 0.159(3) Uiso 1 1 d . . . . .
H191 H 0.0689 0.8674 0.0716 0.190 Uiso 1 1 calc R . . . .
C192 C 0.0552(3) 0.8286(2) 0.0067(3) 0.135(2) Uiso 1 1 d . . . . .
H192 H 0.0723 0.8431 -0.0120 0.162 Uiso 1 1 calc R . . . .
C193 C 0.0324(3) 0.7928(2) -0.0128(3) 0.124(2) Uiso 1 1 d . . . . .
H193 H 0.0340 0.7826 -0.0460 0.149 Uiso 1 1 calc R . . . .
C194 C 0.0944(4) 0.4034(3) 0.4785(5) 0.189(4) Uiso 1 1 d . . . . .
H19A H 0.0695 0.3879 0.4439 0.284 Uiso 1 1 calc GR . . . .
H19B H 0.1179 0.4206 0.4689 0.284 Uiso 1 1 calc GR . . . .
H19C H 0.0712 0.4190 0.4907 0.284 Uiso 1 1 calc GR . . . .
C195 C 0.1318(3) 0.37674(19) 0.5274(3) 0.1131(19) Uiso 1 1 d . . . . .
C196 C 0.1094(3) 0.3515(2) 0.5542(3) 0.128(2) Uiso 1 1 d . . . . .
H196 H 0.0698 0.3521 0.5418 0.154 Uiso 1 1 calc R . . . .
C197 C 0.1439(3) 0.3257(2) 0.5985(3) 0.119(2) Uiso 1 1 d . . . . .
H197 H 0.1285 0.3083 0.6158 0.143 Uiso 1 1 calc R . . . .
C198 C 0.1996(3) 0.3263(2) 0.6155(3) 0.123(2) Uiso 1 1 d . . . . .
H198 H 0.2248 0.3093 0.6456 0.148 Uiso 1 1 calc R . . . .
C199 C 0.2204(3) 0.35224(19) 0.5888(3) 0.1150(19) Uiso 1 1 d . . . . .
H199 H 0.2600 0.3527 0.6010 0.138 Uiso 1 1 calc R . . . .
C200 C 0.1862(3) 0.37615(17) 0.5468(3) 0.1021(16) Uiso 1 1 d . . . . .
H200 H 0.2022 0.3936 0.5303 0.123 Uiso 1 1 calc R . . . .
C201 C 0.1240(8) 0.6644(5) 0.8324(9) 0.349(10) Uiso 1 1 d . . . . .
H20A H 0.1599 0.6719 0.8337 0.524 Uiso 1 1 calc R . . . .
H20B H 0.1254 0.6710 0.8698 0.524 Uiso 1 1 calc R . . . .
H20C H 0.1182 0.6363 0.8256 0.524 Uiso 1 1 calc R . . . .
C202 C 0.0823(6) 0.6830(4) 0.7902(6) 0.206(4) Uiso 1 1 d D . . . .
C203 C 0.1136(4) 0.7122(2) 0.7737(4) 0.138(2) Uiso 1 1 d . . . . .
H203 H 0.1536 0.7117 0.7885 0.166 Uiso 1 1 calc R . . . .
C204 C 0.0809(4) 0.7381(2) 0.7373(4) 0.137(2) Uiso 1 1 d . . . . .
H204 H 0.1005 0.7561 0.7254 0.165 Uiso 1 1 calc R . . . .
C205 C 0.0223(6) 0.7452(4) 0.7117(6) 0.220(5) Uiso 1 1 d . . . . .
H205 H 0.0031 0.7672 0.6884 0.264 Uiso 1 1 calc R . . . .
C206 C -0.0042(5) 0.7135(3) 0.7265(5) 0.180(4) Uiso 1 1 d . . . . .
H206 H -0.0445 0.7115 0.7088 0.216 Uiso 1 1 calc R . . . .
C207 C 0.0288(4) 0.6874(2) 0.7651(4) 0.138(2) Uiso 1 1 d D . . . .
H207 H 0.0092 0.6687 0.7759 0.165 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.3073(11) . ?
Cu1 P2 2.3104(10) . ?
Cu1 P3 2.3110(10) . ?
Cu1 P4 2.2948(10) . ?
P1 C1 1.807(5) . ?
P1 C7 1.831(4) . ?
P1 C14 1.791(4) . ?
P2 C15 1.783(4) . ?
P2 C17 1.835(3) . ?
P2 C23 1.823(4) . ?
P3 C29 1.814(4) . ?
P3 C35 1.821(4) . ?
P3 C42 1.824(4) . ?
P4 C43 1.824(4) . ?
P4 C51 1.828(4) . ?
P4 C57 1.815(4) . ?
O1 C13 1.218(5) . ?
O2 C13 1.410(5) . ?
O2 C16 1.407(4) . ?
O3 C16 1.208(4) . ?
O4 C41 1.195(4) . ?
O5 C44 1.199(4) . ?
N1 C41 1.407(5) . ?
N1 C44 1.406(5) . ?
N1 C45 1.428(5) . ?
C1 C2 1.377(7) . ?
C1 C6 1.360(7) . ?
C2 C3 1.401(8) . ?
C3 C4 1.310(12) . ?
C4 C5 1.389(13) . ?
C5 C6 1.414(10) . ?
C7 C8 1.372(8) . ?
C7 C12 1.358(7) . ?
C8 C9 1.427(10) . ?
C9 C10 1.378(13) . ?
C10 C11 1.322(11) . ?
C11 C12 1.387(8) . ?
C13 C14 1.418(5) . ?
C14 C15 1.399(5) . ?
C15 C16 1.448(5) . ?
C17 C18 1.384(5) . ?
C17 C22 1.394(5) . ?
C18 C19 1.377(5) . ?
C19 C20 1.377(6) . ?
C20 C21 1.375(6) . ?
C21 C22 1.389(5) . ?
C23 C24 1.397(5) . ?
C23 C28 1.373(5) . ?
C24 C25 1.380(6) . ?
C25 C26 1.375(6) . ?
C26 C27 1.379(6) . ?
C27 C28 1.383(6) . ?
C29 C30 1.369(6) . ?
C29 C34 1.382(6) . ?
C30 C31 1.389(7) . ?
C31 C32 1.360(8) . ?
C32 C33 1.359(7) . ?
C33 C34 1.390(6) . ?
C35 C36 1.386(6) . ?
C35 C40 1.381(6) . ?
C36 C37 1.386(7) . ?
C37 C38 1.345(8) . ?
C38 C39 1.365(7) . ?
C39 C40 1.391(6) . ?
C41 C42 1.513(5) . ?
C42 C43 1.335(5) . ?
C43 C44 1.513(5) . ?
C45 C46 1.386(7) . ?
C45 C50 1.375(7) . ?
C46 C47 1.400(8) . ?
C47 C48 1.353(11) . ?
C48 C49 1.397(11) . ?
C49 C50 1.410(8) . ?
C51 C52 1.400(6) . ?
C51 C56 1.399(6) . ?
C52 C53 1.398(6) . ?
C53 C54 1.374(7) . ?
C54 C55 1.383(7) . ?
C55 C56 1.377(6) . ?
C57 C58 1.389(5) . ?
C57 C62 1.387(5) . ?
C58 C59 1.388(5) . ?
C59 C60 1.372(6) . ?
C60 C61 1.382(6) . ?
C61 C62 1.381(5) . ?
Cu2 P5 2.3183(11) . ?
Cu2 P6 2.2900(10) . ?
Cu2 P7 2.3073(11) . ?
Cu2 P8 2.2942(10) . ?
P5 C63 1.821(4) . ?
P5 C69 1.830(4) . ?
P5 C76 1.785(4) . ?
P6 C77 1.788(3) . ?
P6 C79 1.823(4) . ?
P6 C85 1.828(4) . ?
P7 C91 1.811(4) . ?
P7 C97 1.831(5) . ?
P7 C104 1.827(4) . ?
P8 C105 1.817(4) . ?
P8 C113 1.832(4) . ?
P8 C119 1.816(4) . ?
O6 C75 1.213(5) . ?
O7 C75 1.405(5) . ?
O7 C78 1.402(4) . ?
O8 C78 1.224(5) . ?
O9 C103 1.191(5) . ?
O10 C106 1.207(5) . ?
N2 C103 1.392(5) . ?
N2 C106 1.382(5) . ?
N2 C107 1.446(5) . ?
C63 C64 1.391(7) . ?
C63 C68 1.383(6) . ?
C64 C65 1.386(8) . ?
C65 C66 1.396(9) . ?
C66 C67 1.370(8) . ?
C67 C68 1.398(6) . ?
C69 C70 1.384(6) . ?
C69 C74 1.348(7) . ?
C70 C71 1.378(7) . ?
C71 C72 1.326(8) . ?
C72 C73 1.381(9) . ?
C73 C74 1.406(8) . ?
C75 C76 1.447(5) . ?
C76 C77 1.409(5) . ?
C77 C78 1.430(5) . ?
C79 C80 1.387(5) . ?
C79 C84 1.388(5) . ?
C80 C81 1.397(6) . ?
C81 C82 1.361(7) . ?
C82 C83 1.379(6) . ?
C83 C84 1.392(6) . ?
C85 C86 1.389(5) . ?
C85 C90 1.385(5) . ?
C86 C87 1.389(5) . ?
C87 C88 1.383(6) . ?
C88 C89 1.376(6) . ?
C89 C90 1.389(5) . ?
C91 C92 1.390(7) . ?
C91 C96 1.375(7) . ?
C92 C93 1.388(8) . ?
C93 C94 1.355(10) . ?
C94 C95 1.398(9) . ?
C95 C96 1.382(6) . ?
C97 C98 1.367(7) . ?
C97 C102 1.408(6) . ?
C98 C99 1.395(7) . ?
C99 C100 1.343(8) . ?
C100 C101 1.343(10) . ?
C101 C102 1.434(10) . ?
C103 C104 1.523(6) . ?
C104 C105 1.341(5) . ?
C105 C106 1.531(5) . ?
C107 C108 1.336(7) . ?
C107 C112 1.406(6) . ?
C108 C109 1.387(8) . ?
C109 C110 1.356(9) . ?
C110 C111 1.397(9) . ?
C111 C112 1.391(7) . ?
C113 C114 1.388(5) . ?
C113 C118 1.391(5) . ?
C114 C115 1.384(6) . ?
C115 C116 1.387(7) . ?
C116 C117 1.370(7) . ?
C117 C118 1.384(6) . ?
C119 C120 1.395(6) . ?
C119 C124 1.388(5) . ?
C120 C121 1.390(6) . ?
C121 C122 1.371(6) . ?
C122 C123 1.371(6) . ?
C123 C124 1.387(5) . ?
Cu3 P9 2.2977(11) . ?
Cu3 P10 2.3036(10) . ?
Cu3 P11 2.3093(10) . ?
Cu3 P12 2.2949(11) . ?
P9 C125 1.830(4) . ?
P9 C131 1.823(4) . ?
P9 C138 1.774(5) . ?
P10 C139 1.788(4) . ?
P10 C141 1.824(3) . ?
P10 C147 1.824(4) . ?
P11 C153 1.825(4) . ?
P11 C159 1.827(4) . ?
P11 C166 1.826(4) . ?
P12 C167 1.808(4) . ?
P12 C175 1.825(4) . ?
P12 C181 1.820(4) . ?
O11 C137 1.218(5) . ?
O12 C137 1.411(6) . ?
O12 C140 1.413(5) . ?
O13 C140 1.221(5) . ?
O14 C165 1.203(5) . ?
O15 C168 1.198(5) . ?
N3 C165 1.407(5) . ?
N3 C168 1.385(6) . ?
N3 C169 1.435(6) . ?
C125 C126 1.390(8) . ?
C125 C130 1.380(7) . ?
C126 C127 1.389(8) . ?
C127 C128 1.336(12) . ?
C128 C129 1.363(12) . ?
C129 C130 1.408(7) . ?
C131 C132 1.357(7) . ?
C131 C136 1.396(7) . ?
C132 C133 1.387(7) . ?
C133 C134 1.368(9) . ?
C134 C135 1.334(9) . ?
C135 C136 1.379(7) . ?
C137 C138 1.421(6) . ?
C138 C139 1.414(6) . ?
C139 C140 1.433(6) . ?
C141 C142 1.381(5) . ?
C141 C146 1.384(5) . ?
C142 C143 1.404(5) . ?
C143 C144 1.373(6) . ?
C144 C145 1.369(6) . ?
C145 C146 1.384(5) . ?
C147 C148 1.384(5) . ?
C147 C152 1.378(5) . ?
C148 C149 1.387(6) . ?
C149 C150 1.372(6) . ?
C150 C151 1.373(6) . ?
C151 C152 1.389(5) . ?
C153 C154 1.387(5) . ?
C153 C158 1.378(5) . ?
C154 C155 1.376(6) . ?
C155 C156 1.380(7) . ?
C156 C157 1.394(7) . ?
C157 C158 1.383(6) . ?
C159 C160 1.380(5) . ?
C159 C164 1.380(6) . ?
C160 C161 1.390(5) . ?
C161 C162 1.358(6) . ?
C162 C163 1.359(7) . ?
C163 C164 1.393(6) . ?
C165 C166 1.505(6) . ?
C166 C167 1.333(5) . ?
C167 C168 1.517(6) . ?
C169 C170 1.375(8) . ?
C169 C174 1.396(8) . ?
C170 C171 1.404(7) . ?
C171 C172 1.366(10) . ?
C172 C173 1.357(10) . ?
C173 C174 1.388(9) . ?
C175 C176 1.355(9) . ?
C175 C180 1.375(8) . ?
C176 C177 1.423(11) . ?
C177 C178 1.365(16) . ?
C178 C179 1.340(16) . ?
C179 C180 1.381(9) . ?
C181 C182 1.361(5) . ?
C181 C186 1.402(6) . ?
C182 C183 1.384(5) . ?
C183 C184 1.369(6) . ?
C184 C185 1.376(7) . ?
C185 C186 1.372(6) . ?
C187 C188 1.490(10) . ?
C188 C189 1.349(9) . ?
C188 C193 1.357(9) . ?
C189 C190 1.373(10) . ?
C190 C191 1.402(11) . ?
C191 C192 1.387(11) . ?
C192 C193 1.357(9) . ?
C194 C195 1.495(11) . ?
C195 C196 1.413(9) . ?
C195 C200 1.293(8) . ?
C196 C197 1.395(9) . ?
C197 C198 1.338(9) . ?
C198 C199 1.397(9) . ?
C199 C200 1.321(8) . ?
C201 C202 1.298(19) . ?
C202 C203 1.495(13) . ?
C202 C207 1.270(11) . ?
C203 C204 1.287(10) . ?
C204 C205 1.404(13) . ?
C205 C206 1.449(13) . ?
C206 C207 1.320(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 89.27(4) . . ?
P1 Cu1 P3 123.00(4) . . ?
P2 Cu1 P3 111.13(4) . . ?
P4 Cu1 P1 126.71(4) . . ?
P4 Cu1 P2 119.79(4) . . ?
P4 Cu1 P3 89.11(4) . . ?
C1 P1 Cu1 124.15(15) . . ?
C1 P1 C7 104.1(2) . . ?
C7 P1 Cu1 115.26(18) . . ?
C14 P1 Cu1 100.54(13) . . ?
C14 P1 C1 106.5(2) . . ?
C14 P1 C7 104.19(18) . . ?
C15 P2 Cu1 100.88(12) . . ?
C15 P2 C17 103.13(16) . . ?
C15 P2 C23 107.58(16) . . ?
C17 P2 Cu1 117.99(12) . . ?
C23 P2 Cu1 122.34(11) . . ?
C23 P2 C17 102.97(16) . . ?
C29 P3 Cu1 122.72(12) . . ?
C29 P3 C35 103.78(18) . . ?
C29 P3 C42 104.63(17) . . ?
C35 P3 Cu1 119.36(14) . . ?
C35 P3 C42 102.98(17) . . ?
C42 P3 Cu1 100.54(11) . . ?
C43 P4 Cu1 100.38(12) . . ?
C43 P4 C51 98.65(16) . . ?
C51 P4 Cu1 118.75(13) . . ?
C57 P4 Cu1 124.81(12) . . ?
C57 P4 C43 107.20(17) . . ?
C57 P4 C51 103.29(16) . . ?
C16 O2 C13 108.9(3) . . ?
C41 N1 C45 124.3(3) . . ?
C44 N1 C41 110.7(3) . . ?
C44 N1 C45 124.9(3) . . ?
C2 C1 P1 120.4(4) . . ?
C6 C1 P1 119.9(5) . . ?
C6 C1 C2 119.5(5) . . ?
C1 C2 C3 120.2(6) . . ?
C4 C3 C2 120.6(8) . . ?
C3 C4 C5 121.0(8) . . ?
C4 C5 C6 118.9(7) . . ?
C1 C6 C5 119.8(7) . . ?
C8 C7 P1 120.3(5) . . ?
C12 C7 P1 120.4(4) . . ?
C12 C7 C8 119.2(5) . . ?
C7 C8 C9 119.3(8) . . ?
C10 C9 C8 117.7(7) . . ?
C11 C10 C9 123.0(7) . . ?
C10 C11 C12 118.5(8) . . ?
C7 C12 C11 122.2(6) . . ?
O1 C13 O2 118.3(4) . . ?
O1 C13 C14 134.0(4) . . ?
O2 C13 C14 107.6(3) . . ?
C13 C14 P1 129.3(3) . . ?
C15 C14 P1 121.2(3) . . ?
C15 C14 C13 108.8(3) . . ?
C14 C15 P2 121.0(3) . . ?
C14 C15 C16 107.5(3) . . ?
C16 C15 P2 130.9(3) . . ?
O2 C16 C15 107.1(3) . . ?
O3 C16 O2 119.1(3) . . ?
O3 C16 C15 133.8(3) . . ?
C18 C17 P2 120.4(3) . . ?
C18 C17 C22 118.5(3) . . ?
C22 C17 P2 121.0(3) . . ?
C19 C18 C17 120.7(4) . . ?
C18 C19 C20 120.6(4) . . ?
C21 C20 C19 119.7(4) . . ?
C20 C21 C22 120.1(3) . . ?
C21 C22 C17 120.4(3) . . ?
C24 C23 P2 116.8(3) . . ?
C28 C23 P2 123.5(3) . . ?
C28 C23 C24 119.6(3) . . ?
C25 C24 C23 119.7(4) . . ?
C26 C25 C24 120.5(4) . . ?
C25 C26 C27 119.6(4) . . ?
C26 C27 C28 120.5(4) . . ?
C23 C28 C27 120.1(4) . . ?
C30 C29 P3 119.0(3) . . ?
C30 C29 C34 119.5(4) . . ?
C34 C29 P3 121.4(3) . . ?
C29 C30 C31 119.6(5) . . ?
C32 C31 C30 120.7(5) . . ?
C33 C32 C31 120.0(5) . . ?
C32 C33 C34 120.1(5) . . ?
C29 C34 C33 119.9(4) . . ?
C36 C35 P3 123.7(3) . . ?
C40 C35 P3 118.8(3) . . ?
C40 C35 C36 117.5(4) . . ?
C35 C36 C37 120.3(5) . . ?
C38 C37 C36 121.5(5) . . ?
C37 C38 C39 119.5(5) . . ?
C38 C39 C40 119.9(5) . . ?
C35 C40 C39 121.2(4) . . ?
O4 C41 N1 125.3(4) . . ?
O4 C41 C42 129.0(4) . . ?
N1 C41 C42 105.7(3) . . ?
C41 C42 P3 129.9(3) . . ?
C43 C42 P3 121.1(3) . . ?
C43 C42 C41 108.9(3) . . ?
C42 C43 P4 121.5(3) . . ?
C42 C43 C44 108.9(3) . . ?
C44 C43 P4 129.1(3) . . ?
O5 C44 N1 126.6(4) . . ?
O5 C44 C43 127.6(4) . . ?
N1 C44 C43 105.7(3) . . ?
C46 C45 N1 118.2(4) . . ?
C50 C45 N1 119.1(5) . . ?
C50 C45 C46 122.7(5) . . ?
C45 C46 C47 117.4(6) . . ?
C48 C47 C46 121.9(7) . . ?
C47 C48 C49 120.0(6) . . ?
C48 C49 C50 119.8(6) . . ?
C45 C50 C49 118.1(6) . . ?
C52 C51 P4 118.6(3) . . ?
C56 C51 P4 120.9(3) . . ?
C56 C51 C52 120.4(3) . . ?
C53 C52 C51 118.8(4) . . ?
C54 C53 C52 120.2(4) . . ?
C53 C54 C55 120.7(4) . . ?
C56 C55 C54 120.4(5) . . ?
C55 C56 C51 119.5(4) . . ?
C58 C57 P4 118.1(3) . . ?
C62 C57 P4 122.4(3) . . ?
C62 C57 C58 119.2(3) . . ?
C59 C58 C57 120.1(4) . . ?
C60 C59 C58 120.2(4) . . ?
C59 C60 C61 120.0(4) . . ?
C62 C61 C60 120.2(4) . . ?
C61 C62 C57 120.3(4) . . ?
P6 Cu2 P5 89.27(4) . . ?
P6 Cu2 P7 109.22(5) . . ?
P6 Cu2 P8 122.44(4) . . ?
P7 Cu2 P5 124.23(4) . . ?
P8 Cu2 P5 124.09(4) . . ?
P8 Cu2 P7 89.96(4) . . ?
C63 P5 Cu2 126.83(14) . . ?
C63 P5 C69 103.1(2) . . ?
C69 P5 Cu2 112.79(15) . . ?
C76 P5 Cu2 100.10(13) . . ?
C76 P5 C63 106.84(18) . . ?
C76 P5 C69 105.29(18) . . ?
C77 P6 Cu2 100.49(12) . . ?
C77 P6 C79 108.65(17) . . ?
C77 P6 C85 103.40(16) . . ?
C79 P6 Cu2 120.75(12) . . ?
C79 P6 C85 102.58(16) . . ?
C85 P6 Cu2 119.39(12) . . ?
C91 P7 Cu2 118.45(18) . . ?
C91 P7 C97 102.7(2) . . ?
C91 P7 C104 104.36(18) . . ?
C97 P7 Cu2 125.09(15) . . ?
C104 P7 Cu2 100.81(13) . . ?
C104 P7 C97 102.4(2) . . ?
C105 P8 Cu2 100.83(13) . . ?
C105 P8 C113 100.01(17) . . ?
C113 P8 Cu2 116.67(13) . . ?
C119 P8 Cu2 124.24(12) . . ?
C119 P8 C105 107.34(18) . . ?
C119 P8 C113 104.59(18) . . ?
C78 O7 C75 109.3(3) . . ?
C103 N2 C107 122.4(3) . . ?
C106 N2 C103 112.5(3) . . ?
C106 N2 C107 125.1(3) . . ?
C64 C63 P5 119.6(4) . . ?
C68 C63 P5 122.1(3) . . ?
C68 C63 C64 118.1(4) . . ?
C65 C64 C63 120.8(5) . . ?
C64 C65 C66 120.0(6) . . ?
C67 C66 C65 120.0(5) . . ?
C66 C67 C68 119.4(5) . . ?
C63 C68 C67 121.7(5) . . ?
C70 C69 P5 120.0(3) . . ?
C74 C69 P5 121.6(4) . . ?
C74 C69 C70 118.3(4) . . ?
C71 C70 C69 121.3(5) . . ?
C72 C71 C70 120.7(6) . . ?
C71 C72 C73 119.8(5) . . ?
C72 C73 C74 119.7(6) . . ?
C69 C74 C73 120.4(5) . . ?
O6 C75 O7 119.6(3) . . ?
O6 C75 C76 133.6(4) . . ?
O7 C75 C76 106.8(3) . . ?
C75 C76 P5 130.5(3) . . ?
C77 C76 P5 121.1(3) . . ?
C77 C76 C75 108.1(3) . . ?
C76 C77 P6 120.4(3) . . ?
C76 C77 C78 107.5(3) . . ?
C78 C77 P6 131.3(3) . . ?
O7 C78 C77 108.0(3) . . ?
O8 C78 O7 118.5(3) . . ?
O8 C78 C77 133.5(4) . . ?
C80 C79 P6 123.5(3) . . ?
C80 C79 C84 119.4(4) . . ?
C84 C79 P6 117.1(3) . . ?
C79 C80 C81 119.6(4) . . ?
C82 C81 C80 120.6(4) . . ?
C81 C82 C83 120.4(4) . . ?
C82 C83 C84 119.7(4) . . ?
C79 C84 C83 120.3(4) . . ?
C86 C85 P6 120.3(3) . . ?
C90 C85 P6 120.9(3) . . ?
C90 C85 C86 118.8(3) . . ?
C85 C86 C87 120.5(4) . . ?
C88 C87 C86 120.0(4) . . ?
C89 C88 C87 120.1(4) . . ?
C88 C89 C90 119.8(4) . . ?
C85 C90 C89 120.9(4) . . ?
C92 C91 P7 121.0(4) . . ?
C96 C91 P7 119.1(3) . . ?
C96 C91 C92 119.5(4) . . ?
C93 C92 C91 119.3(6) . . ?
C94 C93 C92 120.3(6) . . ?
C93 C94 C95 121.6(5) . . ?
C96 C95 C94 117.4(6) . . ?
C91 C96 C95 121.8(5) . . ?
C98 C97 P7 122.0(3) . . ?
C98 C97 C102 118.6(5) . . ?
C102 C97 P7 119.3(4) . . ?
C97 C98 C99 121.6(4) . . ?
C100 C99 C98 120.4(6) . . ?
C101 C100 C99 120.2(7) . . ?
C100 C101 C102 121.9(6) . . ?
C97 C102 C101 117.2(6) . . ?
O9 C103 N2 126.0(4) . . ?
O9 C103 C104 129.3(4) . . ?
N2 C103 C104 104.7(3) . . ?
C103 C104 P7 128.8(3) . . ?
C105 C104 P7 121.7(3) . . ?
C105 C104 C103 109.5(3) . . ?
C104 C105 P8 121.3(3) . . ?
C104 C105 C106 107.4(3) . . ?
C106 C105 P8 130.9(3) . . ?
O10 C106 N2 127.7(4) . . ?
O10 C106 C105 126.4(4) . . ?
N2 C106 C105 105.9(3) . . ?
C108 C107 N2 121.6(4) . . ?
C108 C107 C112 120.4(4) . . ?
C112 C107 N2 118.1(4) . . ?
C107 C108 C109 121.9(5) . . ?
C110 C109 C108 118.7(6) . . ?
C109 C110 C111 121.2(5) . . ?
C112 C111 C110 119.4(6) . . ?
C111 C112 C107 118.4(5) . . ?
C114 C113 P8 122.2(3) . . ?
C114 C113 C118 119.2(4) . . ?
C118 C113 P8 118.5(3) . . ?
C115 C114 C113 120.4(4) . . ?
C114 C115 C116 120.1(4) . . ?
C117 C116 C115 119.5(4) . . ?
C116 C117 C118 121.0(4) . . ?
C117 C118 C113 119.8(4) . . ?
C120 C119 P8 119.0(3) . . ?
C124 C119 P8 121.7(3) . . ?
C124 C119 C120 118.8(3) . . ?
C121 C120 C119 120.7(4) . . ?
C122 C121 C120 119.4(4) . . ?
C123 C122 C121 120.5(4) . . ?
C122 C123 C124 120.7(4) . . ?
C123 C124 C119 119.8(4) . . ?
P9 Cu3 P10 89.40(4) . . ?
P9 Cu3 P11 123.30(4) . . ?
P10 Cu3 P11 110.68(4) . . ?
P12 Cu3 P9 123.06(4) . . ?
P12 Cu3 P10 123.90(4) . . ?
P12 Cu3 P11 89.32(4) . . ?
C125 P9 Cu3 124.19(16) . . ?
C131 P9 Cu3 115.20(15) . . ?
C131 P9 C125 102.35(19) . . ?
C138 P9 Cu3 100.19(12) . . ?
C138 P9 C125 107.3(2) . . ?
C138 P9 C131 106.3(2) . . ?
C139 P10 Cu3 100.08(13) . . ?
C139 P10 C141 103.99(16) . . ?
C139 P10 C147 108.67(17) . . ?
C141 P10 Cu3 117.33(12) . . ?
C147 P10 Cu3 122.43(11) . . ?
C147 P10 C141 102.74(16) . . ?
C153 P11 Cu3 126.01(11) . . ?
C153 P11 C159 104.16(17) . . ?
C153 P11 C166 103.16(17) . . ?
C159 P11 Cu3 118.32(13) . . ?
C166 P11 Cu3 99.21(12) . . ?
C166 P11 C159 101.87(16) . . ?
C167 P12 Cu3 99.91(12) . . ?
C167 P12 C175 100.8(2) . . ?
C167 P12 C181 106.01(19) . . ?
C175 P12 Cu3 116.07(19) . . ?
C181 P12 Cu3 125.71(13) . . ?
C181 P12 C175 104.9(2) . . ?
C137 O12 C140 109.1(3) . . ?
C165 N3 C169 123.9(4) . . ?
C168 N3 C165 111.2(3) . . ?
C168 N3 C169 124.9(4) . . ?
C126 C125 P9 118.9(4) . . ?
C130 C125 P9 120.8(4) . . ?
C130 C125 C126 120.0(5) . . ?
C127 C126 C125 118.0(7) . . ?
C128 C127 C126 121.9(8) . . ?
C127 C128 C129 121.6(6) . . ?
C128 C129 C130 118.3(7) . . ?
C125 C130 C129 120.2(6) . . ?
C132 C131 P9 120.7(4) . . ?
C132 C131 C136 118.2(4) . . ?
C136 C131 P9 121.1(4) . . ?
C131 C132 C133 120.7(5) . . ?
C134 C133 C132 119.9(6) . . ?
C135 C134 C133 120.0(5) . . ?
C134 C135 C136 120.7(6) . . ?
C135 C136 C131 120.1(6) . . ?
O11 C137 O12 118.2(4) . . ?
O11 C137 C138 134.5(5) . . ?
O12 C137 C138 107.3(4) . . ?
C137 C138 P9 129.6(3) . . ?
C139 C138 P9 121.6(3) . . ?
C139 C138 C137 108.6(4) . . ?
C138 C139 P10 120.0(3) . . ?
C138 C139 C140 107.6(3) . . ?
C140 C139 P10 131.8(3) . . ?
O12 C140 C139 107.2(4) . . ?
O13 C140 O12 118.8(4) . . ?
O13 C140 C139 134.0(4) . . ?
C142 C141 P10 119.9(3) . . ?
C142 C141 C146 118.5(3) . . ?
C146 C141 P10 121.5(3) . . ?
C141 C142 C143 120.8(4) . . ?
C144 C143 C142 119.3(4) . . ?
C145 C144 C143 120.3(4) . . ?
C144 C145 C146 120.3(4) . . ?
C145 C146 C141 120.8(4) . . ?
C148 C147 P10 122.5(3) . . ?
C152 C147 P10 118.4(3) . . ?
C152 C147 C148 119.0(3) . . ?
C147 C148 C149 120.1(4) . . ?
C150 C149 C148 120.1(4) . . ?
C149 C150 C151 120.6(4) . . ?
C150 C151 C152 119.2(4) . . ?
C147 C152 C151 121.0(4) . . ?
C154 C153 P11 119.6(3) . . ?
C158 C153 P11 120.5(3) . . ?
C158 C153 C154 119.8(4) . . ?
C155 C154 C153 119.8(4) . . ?
C154 C155 C156 120.4(4) . . ?
C155 C156 C157 120.2(4) . . ?
C158 C157 C156 118.9(4) . . ?
C153 C158 C157 120.8(4) . . ?
C160 C159 P11 123.0(3) . . ?
C160 C159 C164 118.7(4) . . ?
C164 C159 P11 118.2(3) . . ?
C159 C160 C161 120.2(4) . . ?
C162 C161 C160 120.3(4) . . ?
C161 C162 C163 120.4(4) . . ?
C162 C163 C164 120.0(5) . . ?
C159 C164 C163 120.3(4) . . ?
O14 C165 N3 126.1(4) . . ?
O14 C165 C166 128.6(4) . . ?
N3 C165 C166 105.3(4) . . ?
C165 C166 P11 128.9(3) . . ?
C167 C166 P11 121.6(3) . . ?
C167 C166 C165 109.4(3) . . ?
C166 C167 P12 121.6(3) . . ?
C166 C167 C168 108.0(4) . . ?
C168 C167 P12 130.2(3) . . ?
O15 C168 N3 126.3(4) . . ?
O15 C168 C167 127.5(4) . . ?
N3 C168 C167 106.1(3) . . ?
C170 C169 N3 119.2(5) . . ?
C170 C169 C174 122.6(5) . . ?
C174 C169 N3 118.2(6) . . ?
C169 C170 C171 118.0(6) . . ?
C172 C171 C170 120.1(7) . . ?
C173 C172 C171 120.6(6) . . ?
C172 C173 C174 122.0(7) . . ?
C173 C174 C169 116.7(7) . . ?
C176 C175 P12 122.2(5) . . ?
C176 C175 C180 119.5(5) . . ?
C180 C175 P12 118.2(4) . . ?
C175 C176 C177 118.5(9) . . ?
C178 C177 C176 119.9(10) . . ?
C179 C178 C177 119.9(9) . . ?
C178 C179 C180 119.1(10) . . ?
C175 C180 C179 121.2(8) . . ?
C182 C181 P12 121.0(3) . . ?
C182 C181 C186 118.6(4) . . ?
C186 C181 P12 119.6(3) . . ?
C181 C182 C183 120.9(4) . . ?
C184 C183 C182 120.3(4) . . ?
C183 C184 C185 119.4(4) . . ?
C186 C185 C184 120.5(5) . . ?
C185 C186 C181 120.2(4) . . ?
C189 C188 C187 120.4(7) . . ?
C189 C188 C193 118.6(7) . . ?
C193 C188 C187 120.8(8) . . ?
C188 C189 C190 120.2(8) . . ?
C189 C190 C191 120.0(9) . . ?
C192 C191 C190 119.7(9) . . ?
C193 C192 C191 116.6(8) . . ?
C188 C193 C192 124.7(8) . . ?
C196 C195 C194 121.5(7) . . ?
C200 C195 C194 121.0(7) . . ?
C200 C195 C196 117.5(7) . . ?
C197 C196 C195 121.7(7) . . ?
C198 C197 C196 117.3(7) . . ?
C197 C198 C199 119.4(7) . . ?
C200 C199 C198 121.4(7) . . ?
C195 C200 C199 122.7(7) . . ?
C201 C202 C203 101.5(13) . . ?
C207 C202 C201 142.9(17) . . ?
C207 C202 C203 115.0(12) . . ?
C204 C203 C202 113.4(9) . . ?
C203 C204 C205 133.0(10) . . ?
C204 C205 C206 108.8(11) . . ?
C207 C206 C205 118.5(11) . . ?
C202 C207 C206 130.8(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.687 0.000 -0.687 2565.1 612.9 '12 (C7 H8)'
2 0.353 0.500 0.853 2565.1 612.9 '12 (C7 H8)'
3 0.229 0.693 0.599 15.2 0.0 ?
4 0.229 0.807 0.099 15.2 0.0 ?
5 0.500 0.000 1.000 14.4 0.0 ?
6 0.500 0.500 0.500 14.4 0.0 ?
7 0.771 0.193 0.901 15.2 0.0 ?
8 0.771 0.307 0.401 15.2 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wyx038-red
_database_code_depnum_ccdc_archive 'CCDC 1847922'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H50 Ag N2 O4 P4, C7 H8'
_chemical_formula_sum            'C75 H58 Ag N2 O4 P4'
_chemical_formula_weight         1282.98
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   14.3361(5)
_cell_length_b                   15.8794(6)
_cell_length_c                   21.5123(7)
_cell_angle_alpha                78.636(3)
_cell_angle_beta                 74.660(3)
_cell_angle_gamma                83.840(3)
_cell_volume                     4622.3(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    30520
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      1.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.9629
_exptl_absorpt_correction_T_min  0.8844
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRed and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1983
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -1 0.0300
1 1 1 0.0580
1 -1 -1 0.1090
-1 0 2 0.1360
-1 1 -2 0.1230
1 -1 2 0.1070
0 0 -1 0.1420
-1 1 0 0.1780

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37445
_diffrn_reflns_point_group_measured_fraction_full 0.780
_diffrn_reflns_point_group_measured_fraction_max 0.771
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.645
_diffrn_reflns_theta_min         1.862
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.568
_reflns_Friedel_fraction_full    0.568
_reflns_Friedel_fraction_max     0.559
_reflns_number_gt                19530
_reflns_number_total             27013
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.011(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2228
_refine_ls_number_reflns         27013
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      0.899
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0865
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C221-C220 = C222-C221 = C223-C222 = C224-C223 = C225-C224 = C225-C220
 1.39 with sigma of 0.02
 C212-C213 = C219-C220 = C205-C206 = C19B-C20B
 1.54 with sigma of 0.01
3. Others
 Fixed Sof: C42A(0.6) H42A(0.6) C43A(0.6) H43A(0.6) C44A(0.6) H44A(0.6)
 C45A(0.6) H45A(0.6) C46A(0.6) H46A(0.6) C42B(0.4) H42B(0.4) C43B(0.4)
 H43B(0.4) C44B(0.4) H44B(0.4) C45B(0.4) H45B(0.4) C46B(0.4) H46B(0.4)
 C172(0.5) H172(0.5) C173(0.5) H173(0.5) C174(0.5) H174(0.5) C175(0.5)
 H175(0.5) C176(0.5) H176(0.5) C72B(0.5) H72B(0.5) C73B(0.5) H73B(0.5)
 C74B(0.5) H74B(0.5) C75B(0.5) H75B(0.5) C76B(0.5) H76B(0.5) C219(0.6)
 H21D(0.6) H21E(0.6) H21F(0.6) C220(0.6) C221(0.6) H221(0.6) C222(0.6)
 H222(0.6) C223(0.6) H223(0.6) C224(0.6) H224(0.6) C225(0.6) H225(0.6)
 C19B(0.4) H19A(0.4) H19B(0.4) H19C(0.4) C20B(0.4) C25B(0.4) H25B(0.4)
 C24B(0.4) H24B(0.4) C23B(0.4) H23B(0.4) C22B(0.4) H22B(0.4) C21B(0.4) H21G(0.4)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42A(H42A),
 C43A(H43A), C44A(H44A), C45A(H45A), C46A(H46A), C42B(H42B), C43B(H43B),
 C44B(H44B), C45B(H45B), C46B(H46B), C52(H52), C53(H53), C54(H54), C55(H55),
 C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68), C70(H70), C71(H71), C72(H72), C73(H73),
 C74(H74), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C86(H86), C87(H87),
  C88(H88), C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C95(H95),
 C96(H96), C98(H98), C99(H99), C100(H100), C101(H101), C102(H102), C104(H104),
 C105(H105), C106(H106), C107(H107), C108(H108), C110(H110), C111(H111),
 C112(H112), C113(H113), C114(H114), C120(H120), C121(H121), C122(H122),
 C123(H123), C124(H124), C126(H126), C127(H127), C128(H128), C129(H129),
 C130(H130), C132(H132), C133(H133), C134(H134), C135(H135), C136(H136),
 C138(H138), C139(H139), C140(H140), C141(H141), C142(H142), C144(H144),
 C145(H145), C146(H146), C147(H147), C148(H148), C154(H154), C155(H155),
 C156(H156), C157(H157), C158(H158), C160(H160), C161(H161), C162(H162),
 C163(H163), C164(H164), C166(H166), C167(H167), C168(H168), C169(H169),
 C170(H170), C172(H172), C173(H173), C174(H174), C175(H175), C176(H176),
 C72B(H72B), C73B(H73B), C74B(H74B), C75B(H75B), C76B(H76B), C178(H178),
 C179(H179), C180(H180), C181(H181), C182(H182), C188(H188), C189(H189),
 C190(H190), C191(H191), C192(H192), C194(H194), C195(H195), C196(H196),
 C197(H197), C198(H198), C200(H200), C201(H201), C202(H202), C203(H203),
 C204(H204), C207(H207), C208(H208), C209(H209), C210(H210), C211(H211),
 C214(H214), C215(H215), C216(H216), C217(H217), C218(H218), C221(H221),
 C222(H222), C223(H223), C224(H224), C225(H225), C25B(H25B), C24B(H24B),
 C23B(H23B), C22B(H22B), C21B(H21G)
4.b Fitted hexagon refined as free rotating group:
 C20B(C25B,C24B,C23B,C22B,C21B)
4.c Idealised Me refined as rotating group:
 C205(H20A,H20B,H20C), C212(H21A,H21B,H21C), C219(H21D,H21E,H21F), C19B(H19A,
 H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.45048(6) 0.22587(5) 0.31819(4) 0.01904(18) Uani 1 1 d . . . . .
P1 P 0.42390(15) 0.15236(13) 0.23313(11) 0.0177(4) Uani 1 1 d . . . . .
P2 P 0.54758(15) 0.09228(13) 0.35096(11) 0.0205(5) Uani 1 1 d . . . . .
P3 P 0.53414(15) 0.36456(13) 0.27768(11) 0.0191(4) Uani 1 1 d . . . . .
P4 P 0.33570(14) 0.30126(12) 0.40057(10) 0.0168(4) Uani 1 1 d . . . . .
O1 O 0.5086(4) -0.0043(4) 0.1424(3) 0.0275(14) Uani 1 1 d . . . . .
O2 O 0.6554(4) -0.0930(3) 0.3139(3) 0.0311(14) Uani 1 1 d . . . . .
O3 O 0.5643(5) 0.5546(4) 0.3158(3) 0.0362(16) Uani 1 1 d . . . . .
O4 O 0.2956(5) 0.4747(4) 0.4766(3) 0.0358(17) Uani 1 1 d . . . . .
N1 N 0.5942(5) -0.0657(4) 0.2206(3) 0.0215(15) Uani 1 1 d . . . . .
N2 N 0.4317(5) 0.5335(4) 0.4047(3) 0.0213(15) Uani 1 1 d . . . . .
C1 C 0.4488(6) 0.2133(5) 0.1499(4) 0.0198(18) Uani 1 1 d . . . . .
C2 C 0.5387(6) 0.2477(5) 0.1247(5) 0.026(2) Uani 1 1 d . . . . .
H2 H 0.5850 0.2366 0.1501 0.031 Uiso 1 1 calc R . . . .
C3 C 0.5619(8) 0.2974(6) 0.0635(5) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.6245 0.3192 0.0463 0.049 Uiso 1 1 calc R . . . .
C4 C 0.4935(8) 0.3159(6) 0.0268(5) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.5094 0.3495 -0.0159 0.051 Uiso 1 1 calc R . . . .
C5 C 0.4031(8) 0.2855(6) 0.0525(5) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.3557 0.2996 0.0279 0.053 Uiso 1 1 calc R . . . .
C6 C 0.3795(6) 0.2341(5) 0.1142(4) 0.0286(19) Uani 1 1 d . . . . .
H6 H 0.3164 0.2135 0.1317 0.034 Uiso 1 1 calc R . . . .
C7 C 0.3088(6) 0.1044(5) 0.2483(4) 0.0213(17) Uani 1 1 d . . . . .
C8 C 0.2907(6) 0.0554(5) 0.2053(5) 0.029(2) Uani 1 1 d . . . . .
H8 H 0.3376 0.0491 0.1657 0.035 Uiso 1 1 calc R . . . .
C9 C 0.2027(7) 0.0163(6) 0.2219(6) 0.045(3) Uani 1 1 d . . . . .
H9 H 0.1905 -0.0177 0.1935 0.053 Uiso 1 1 calc R . . . .
C10 C 0.1338(7) 0.0259(6) 0.2779(6) 0.044(3) Uani 1 1 d . . . . .
H10 H 0.0733 0.0006 0.2874 0.053 Uiso 1 1 calc R . . . .
C11 C 0.1524(8) 0.0723(7) 0.3205(5) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.1063 0.0761 0.3609 0.053 Uiso 1 1 calc R . . . .
C12 C 0.2382(6) 0.1135(5) 0.3047(4) 0.029(2) Uani 1 1 d . . . . .
H12 H 0.2485 0.1486 0.3330 0.035 Uiso 1 1 calc R . . . .
C13 C 0.5338(7) -0.0009(5) 0.1928(4) 0.020(2) Uani 1 1 d . . . . .
C14 C 0.5115(6) 0.0639(5) 0.2337(5) 0.020(2) Uani 1 1 d . . . . .
C15 C 0.5599(6) 0.0364(5) 0.2847(4) 0.0220(18) Uani 1 1 d . . . . .
C16 C 0.6084(5) -0.0453(5) 0.2787(4) 0.0214(18) Uani 1 1 d . . . . .
C17 C 0.6408(6) -0.1382(5) 0.1924(4) 0.0223(18) Uani 1 1 d . . . . .
C18 C 0.6444(6) -0.2181(5) 0.2321(5) 0.029(2) Uani 1 1 d . . . . .
H18 H 0.6146 -0.2251 0.2777 0.035 Uiso 1 1 calc R . . . .
C19 C 0.6921(7) -0.2876(5) 0.2044(5) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.6948 -0.3425 0.2313 0.044 Uiso 1 1 calc R . . . .
C20 C 0.7363(7) -0.2781(6) 0.1376(5) 0.039(2) Uani 1 1 d . . . . .
H20 H 0.7685 -0.3262 0.1190 0.047 Uiso 1 1 calc R . . . .
C21 C 0.7327(7) -0.1992(7) 0.0992(5) 0.037(2) Uani 1 1 d . . . . .
H21 H 0.7642 -0.1922 0.0539 0.044 Uiso 1 1 calc R . . . .
C22 C 0.6834(6) -0.1282(5) 0.1254(4) 0.0262(19) Uani 1 1 d . . . . .
H22 H 0.6791 -0.0740 0.0979 0.031 Uiso 1 1 calc R . . . .
C23 C 0.4844(6) 0.0194(5) 0.4217(4) 0.0240(19) Uani 1 1 d . . . . .
C24 C 0.5164(8) -0.0131(6) 0.4772(5) 0.040(3) Uani 1 1 d . . . . .
H24 H 0.5793 -0.0014 0.4788 0.048 Uiso 1 1 calc R . . . .
C25 C 0.4571(10) -0.0633(6) 0.5314(6) 0.051(3) Uani 1 1 d . . . . .
H25 H 0.4797 -0.0837 0.5698 0.061 Uiso 1 1 calc R . . . .
C26 C 0.3694(9) -0.0826(7) 0.5299(6) 0.051(3) Uani 1 1 d . . . . .
H26 H 0.3307 -0.1178 0.5665 0.061 Uiso 1 1 calc R . . . .
C27 C 0.3353(8) -0.0512(7) 0.4750(7) 0.056(3) Uani 1 1 d . . . . .
H27 H 0.2726 -0.0639 0.4738 0.067 Uiso 1 1 calc R . . . .
C28 C 0.3934(8) -0.0008(7) 0.4212(6) 0.044(3) Uani 1 1 d . . . . .
H28 H 0.3698 0.0201 0.3833 0.053 Uiso 1 1 calc R . . . .
C29 C 0.6666(6) 0.1036(5) 0.3617(4) 0.0227(18) Uani 1 1 d . . . . .
C30 C 0.6734(7) 0.1478(7) 0.4094(5) 0.044(3) Uani 1 1 d . . . . .
H30 H 0.6160 0.1664 0.4385 0.053 Uiso 1 1 calc R . . . .
C31 C 0.7638(9) 0.1655(8) 0.4155(7) 0.057(4) Uani 1 1 d . . . . .
H31 H 0.7676 0.1954 0.4488 0.068 Uiso 1 1 calc R . . . .
C32 C 0.8462(8) 0.1400(7) 0.3737(6) 0.050(3) Uani 1 1 d . . . . .
H32 H 0.9074 0.1519 0.3782 0.060 Uiso 1 1 calc R . . . .
C33 C 0.8420(7) 0.0967(6) 0.3245(5) 0.041(2) Uani 1 1 d . . . . .
H33 H 0.8999 0.0802 0.2949 0.050 Uiso 1 1 calc R . . . .
C34 C 0.7519(6) 0.0777(6) 0.3190(5) 0.031(2) Uani 1 1 d . . . . .
H34 H 0.7486 0.0469 0.2861 0.037 Uiso 1 1 calc R . . . .
C35 C 0.5124(6) 0.4392(5) 0.2063(4) 0.024(2) Uani 1 1 d . . . . .
C36 C 0.4298(8) 0.4283(6) 0.1858(5) 0.032(2) Uani 1 1 d . . . . .
H36 H 0.3896 0.3822 0.2079 0.039 Uiso 1 1 calc R . . . .
C37 C 0.4072(8) 0.4851(7) 0.1333(6) 0.044(3) Uani 1 1 d . . . . .
H37 H 0.3511 0.4783 0.1196 0.053 Uiso 1 1 calc R . . . .
C38 C 0.4649(9) 0.5502(7) 0.1017(5) 0.046(3) Uani 1 1 d . . . . .
H38 H 0.4494 0.5882 0.0653 0.055 Uiso 1 1 calc R . . . .
C39 C 0.5460(8) 0.5625(7) 0.1212(5) 0.050(3) Uani 1 1 d . . . . .
H39 H 0.5849 0.6095 0.0992 0.060 Uiso 1 1 calc R . . . .
C40 C 0.5703(7) 0.5062(6) 0.1728(5) 0.036(2) Uani 1 1 d . . . . .
H40 H 0.6272 0.5134 0.1854 0.043 Uiso 1 1 calc R . . . .
C41 C 0.6611(6) 0.3647(5) 0.2744(4) 0.0258(19) Uani 1 1 d . . . . .
C42A C 0.6911(11) 0.3768(9) 0.3307(8) 0.027(3) Uiso 0.6 1 d . . P A 1
H42A H 0.6438 0.3901 0.3682 0.032 Uiso 0.6 1 calc R . P A 1
C43A C 0.7860(12) 0.3693(10) 0.3307(9) 0.039(4) Uiso 0.6 1 d . . P A 1
H43A H 0.8039 0.3784 0.3682 0.047 Uiso 0.6 1 calc R . P A 1
C44A C 0.8552(14) 0.3497(12) 0.2797(10) 0.039(5) Uiso 0.6 1 d . . P A 1
H44A H 0.9211 0.3450 0.2814 0.046 Uiso 0.6 1 calc R . P A 1
C45A C 0.8313(15) 0.3360(13) 0.2237(11) 0.051(5) Uiso 0.6 1 d . . P A 1
H45A H 0.8802 0.3223 0.1870 0.061 Uiso 0.6 1 calc R . P A 1
C46A C 0.7307(11) 0.3431(11) 0.2231(8) 0.033(4) Uiso 0.6 1 d . . P A 1
H46A H 0.7128 0.3325 0.1860 0.040 Uiso 0.6 1 calc R . P A 1
C42B C 0.711(3) 0.418(2) 0.2935(18) 0.073(9) Uiso 0.4 1 d . . P A 2
H42B H 0.6772 0.4659 0.3112 0.087 Uiso 0.4 1 calc R . P A 2
C43B C 0.811(3) 0.406(2) 0.2886(19) 0.080(10) Uiso 0.4 1 d . . P A 2
H43B H 0.8432 0.4398 0.3073 0.096 Uiso 0.4 1 calc R . P A 2
C44B C 0.863(2) 0.3406(18) 0.2549(18) 0.045(8) Uiso 0.4 1 d . . P A 2
H44B H 0.9308 0.3311 0.2507 0.054 Uiso 0.4 1 calc R . P A 2
C45B C 0.8188(19) 0.2926(18) 0.2288(13) 0.041(6) Uiso 0.4 1 d . . P A 2
H45B H 0.8558 0.2513 0.2043 0.050 Uiso 0.4 1 calc R . P A 2
C46B C 0.7206(19) 0.3019(18) 0.2368(14) 0.044(7) Uiso 0.4 1 d . . P A 2
H46B H 0.6904 0.2670 0.2175 0.053 Uiso 0.4 1 calc R . P A 2
C47 C 0.4990(6) 0.5114(5) 0.3499(4) 0.0241(19) Uani 1 1 d . . . . .
C48 C 0.4727(6) 0.4254(5) 0.3420(4) 0.0196(17) Uani 1 1 d . . . . .
C49 C 0.3942(6) 0.4020(5) 0.3891(4) 0.0156(19) Uani 1 1 d . . . . .
C50 C 0.3642(7) 0.4711(5) 0.4311(5) 0.022(2) Uani 1 1 d . . . . .
C51 C 0.4446(6) 0.6006(5) 0.4376(4) 0.0242(19) Uani 1 1 d . . . . .
C52 C 0.4608(7) 0.6822(5) 0.4028(5) 0.037(2) Uani 1 1 d . . . . .
H52 H 0.4583 0.6972 0.3583 0.045 Uiso 1 1 calc R . . . .
C53 C 0.4814(8) 0.7427(6) 0.4368(6) 0.049(3) Uani 1 1 d . . . . .
H53 H 0.4930 0.8000 0.4145 0.058 Uiso 1 1 calc R . . . .
C54 C 0.4849(7) 0.7211(6) 0.5002(6) 0.042(3) Uani 1 1 d . . . . .
H54 H 0.5008 0.7629 0.5213 0.051 Uiso 1 1 calc R . . . .
C55 C 0.4657(8) 0.6390(7) 0.5348(5) 0.041(3) Uani 1 1 d . . . . .
H55 H 0.4651 0.6245 0.5799 0.050 Uiso 1 1 calc R . . . .
C56 C 0.4471(6) 0.5780(5) 0.5016(5) 0.032(2) Uani 1 1 d . . . . .
H56 H 0.4362 0.5206 0.5238 0.038 Uiso 1 1 calc R . . . .
C57 C 0.2164(5) 0.3388(5) 0.3896(4) 0.0186(17) Uani 1 1 d . . . . .
C58 C 0.1946(6) 0.4211(5) 0.3587(4) 0.0303(19) Uani 1 1 d . . . . .
H58 H 0.2438 0.4610 0.3419 0.036 Uiso 1 1 calc R . . . .
C59 C 0.1024(7) 0.4450(6) 0.3524(5) 0.044(2) Uani 1 1 d . . . . .
H59 H 0.0888 0.5008 0.3299 0.053 Uiso 1 1 calc R . . . .
C60 C 0.0295(7) 0.3892(7) 0.3782(5) 0.044(2) Uani 1 1 d . . . . .
H60 H -0.0348 0.4076 0.3754 0.053 Uiso 1 1 calc R . . . .
C61 C 0.0494(6) 0.3059(6) 0.4084(4) 0.037(2) Uani 1 1 d . . . . .
H61 H -0.0004 0.2665 0.4250 0.044 Uiso 1 1 calc R . . . .
C62 C 0.1418(6) 0.2817(5) 0.4138(4) 0.0262(18) Uani 1 1 d . . . . .
H62 H 0.1557 0.2248 0.4345 0.031 Uiso 1 1 calc R . . . .
C63 C 0.3152(6) 0.2583(5) 0.4881(4) 0.0175(18) Uani 1 1 d . . . . .
C64 C 0.2415(5) 0.2917(5) 0.5353(4) 0.0225(17) Uani 1 1 d . . . . .
H64 H 0.2002 0.3391 0.5225 0.027 Uiso 1 1 calc R . . . .
C65 C 0.2288(6) 0.2558(5) 0.6005(4) 0.0268(19) Uani 1 1 d . . . . .
H65 H 0.1781 0.2782 0.6325 0.032 Uiso 1 1 calc R . . . .
C66 C 0.2885(7) 0.1882(5) 0.6197(5) 0.037(2) Uani 1 1 d . . . . .
H66 H 0.2795 0.1647 0.6649 0.044 Uiso 1 1 calc R . . . .
C67 C 0.3632(8) 0.1530(6) 0.5733(5) 0.036(2) Uani 1 1 d . . . . .
H67 H 0.4042 0.1057 0.5867 0.044 Uiso 1 1 calc R . . . .
C68 C 0.3756(7) 0.1892(5) 0.5073(5) 0.030(2) Uani 1 1 d . . . . .
H68 H 0.4257 0.1665 0.4752 0.036 Uiso 1 1 calc R . . . .
Ag2 Ag 0.75673(4) 0.55940(4) 0.65217(3) 0.01816(17) Uani 1 1 d . . . . .
P5 P 0.74367(14) 0.47261(12) 0.57084(10) 0.0160(4) Uani 1 1 d . . . . .
P6 P 0.85979(15) 0.43650(12) 0.69648(10) 0.0178(4) Uani 1 1 d . . . . .
P7 P 0.85811(15) 0.68793(12) 0.60327(10) 0.0196(4) Uani 1 1 d . . . . .
P8 P 0.66030(14) 0.64440(12) 0.73530(10) 0.0165(4) Uani 1 1 d . . . . .
O5 O 0.8336(4) 0.3021(4) 0.5004(3) 0.0250(14) Uani 1 1 d . . . . .
O6 O 0.9815(4) 0.2523(3) 0.6718(3) 0.0242(13) Uani 1 1 d . . . . .
O7 O 0.9116(4) 0.8756(3) 0.6263(3) 0.0325(15) Uani 1 1 d . . . . .
O8 O 0.6595(4) 0.8158(4) 0.8068(3) 0.0275(14) Uani 1 1 d . . . . .
N3 N 0.9161(4) 0.2564(4) 0.5820(3) 0.0192(14) Uani 1 1 d . . . . .
N4 N 0.7882(4) 0.8689(4) 0.7218(3) 0.0199(15) Uani 1 1 d . . . . .
C69 C 0.7845(6) 0.5280(5) 0.4867(4) 0.0208(18) Uani 1 1 d . . . . .
C70 C 0.8787(7) 0.5487(6) 0.4620(5) 0.029(2) Uani 1 1 d . . . . .
H70 H 0.9245 0.5276 0.4871 0.034 Uiso 1 1 calc R . . . .
C71 C 0.9089(8) 0.6000(6) 0.4010(5) 0.043(3) Uani 1 1 d . . . . .
H71 H 0.9746 0.6144 0.3853 0.052 Uiso 1 1 calc R . . . .
C72 C 0.8455(9) 0.6298(6) 0.3637(5) 0.042(3) Uani 1 1 d . . . . .
H72 H 0.8668 0.6642 0.3217 0.050 Uiso 1 1 calc R . . . .
C73 C 0.7499(8) 0.6099(6) 0.3872(5) 0.043(3) Uani 1 1 d . . . . .
H73 H 0.7051 0.6300 0.3612 0.052 Uiso 1 1 calc R . . . .
C74 C 0.7189(7) 0.5604(5) 0.4489(4) 0.034(2) Uani 1 1 d . . . . .
H74 H 0.6524 0.5485 0.4655 0.040 Uiso 1 1 calc R . . . .
C75 C 0.6331(5) 0.4243(5) 0.5712(4) 0.0178(16) Uani 1 1 d . . . . .
C76 C 0.6284(6) 0.3813(5) 0.5210(4) 0.0271(19) Uani 1 1 d . . . . .
H76 H 0.6833 0.3770 0.4853 0.033 Uiso 1 1 calc R . . . .
C77 C 0.5436(6) 0.3455(5) 0.5240(5) 0.033(2) Uani 1 1 d . . . . .
H77 H 0.5400 0.3166 0.4900 0.040 Uiso 1 1 calc R . . . .
C78 C 0.4638(6) 0.3514(6) 0.5759(5) 0.035(2) Uani 1 1 d . . . . .
H78 H 0.4051 0.3280 0.5768 0.042 Uiso 1 1 calc R . . . .
C79 C 0.4686(7) 0.3901(7) 0.6256(5) 0.038(2) Uani 1 1 d . . . . .
H79 H 0.4143 0.3921 0.6620 0.046 Uiso 1 1 calc R . . . .
C80 C 0.5540(6) 0.4270(5) 0.6227(4) 0.027(2) Uani 1 1 d . . . . .
H80 H 0.5572 0.4546 0.6574 0.032 Uiso 1 1 calc R . . . .
C81 C 0.8554(6) 0.3145(5) 0.5501(4) 0.0176(18) Uani 1 1 d . . . . .
C82 C 0.8294(6) 0.3861(5) 0.5838(4) 0.0174(19) Uani 1 1 d . . . . .
C83 C 0.8754(5) 0.3698(4) 0.6363(4) 0.0164(16) Uani 1 1 d . . . . .
C84 C 0.9307(5) 0.2880(5) 0.6357(4) 0.0198(18) Uani 1 1 d . . . . .
C85 C 0.9590(6) 0.1772(5) 0.5632(4) 0.0210(18) Uani 1 1 d . . . . .
C86 C 1.0522(6) 0.1505(5) 0.5639(4) 0.0304(19) Uani 1 1 d . . . . .
H86 H 1.0889 0.1841 0.5796 0.037 Uiso 1 1 calc R . . . .
C87 C 1.0949(7) 0.0757(5) 0.5423(5) 0.035(2) Uani 1 1 d . . . . .
H87 H 1.1604 0.0588 0.5425 0.042 Uiso 1 1 calc R . . . .
C88 C 1.0415(7) 0.0259(5) 0.5204(5) 0.037(2) Uani 1 1 d . . . . .
H88 H 1.0699 -0.0255 0.5051 0.044 Uiso 1 1 calc R . . . .
C89 C 0.9470(8) 0.0513(5) 0.5208(5) 0.045(3) Uani 1 1 d . . . . .
H89 H 0.9100 0.0164 0.5064 0.054 Uiso 1 1 calc R . . . .
C90 C 0.9040(6) 0.1263(5) 0.5419(5) 0.036(2) Uani 1 1 d . . . . .
H90 H 0.8384 0.1431 0.5418 0.043 Uiso 1 1 calc R . . . .
C91 C 0.9817(6) 0.4519(5) 0.7017(4) 0.0213(18) Uani 1 1 d . . . . .
C92 C 0.9968(7) 0.4760(5) 0.7575(4) 0.032(2) Uani 1 1 d . . . . .
H92 H 0.9440 0.4804 0.7944 0.038 Uiso 1 1 calc R . . . .
C93 C 1.0889(8) 0.4934(6) 0.7585(6) 0.039(3) Uani 1 1 d . . . . .
H93 H 1.0991 0.5109 0.7958 0.047 Uiso 1 1 calc R . . . .
C94 C 1.1662(8) 0.4853(6) 0.7052(6) 0.044(3) Uani 1 1 d . . . . .
H94 H 1.2295 0.4955 0.7069 0.053 Uiso 1 1 calc R . . . .
C95 C 1.1529(7) 0.4631(6) 0.6502(5) 0.041(2) Uani 1 1 d . . . . .
H95 H 1.2061 0.4587 0.6135 0.049 Uiso 1 1 calc R . . . .
C96 C 1.0596(7) 0.4467(5) 0.6487(5) 0.030(2) Uani 1 1 d . . . . .
H96 H 1.0498 0.4317 0.6104 0.036 Uiso 1 1 calc R . . . .
C97 C 0.8016(6) 0.3698(5) 0.7742(4) 0.0189(19) Uani 1 1 d . . . . .
C98 C 0.8521(7) 0.3169(5) 0.8146(4) 0.028(2) Uani 1 1 d . . . . .
H98 H 0.9209 0.3143 0.8034 0.033 Uiso 1 1 calc R . . . .
C99 C 0.8012(8) 0.2671(6) 0.8719(5) 0.036(2) Uani 1 1 d . . . . .
H99 H 0.8355 0.2311 0.9003 0.043 Uiso 1 1 calc R . . . .
C100 C 0.7021(8) 0.2697(6) 0.8875(5) 0.047(3) Uani 1 1 d . . . . .
H100 H 0.6678 0.2346 0.9262 0.057 Uiso 1 1 calc R . . . .
C101 C 0.6525(7) 0.3226(7) 0.8478(5) 0.052(3) Uani 1 1 d . . . . .
H101 H 0.5837 0.3248 0.8588 0.062 Uiso 1 1 calc R . . . .
C102 C 0.7025(7) 0.3732(6) 0.7914(5) 0.039(2) Uani 1 1 d . . . . .
H102 H 0.6676 0.4108 0.7642 0.046 Uiso 1 1 calc R . . . .
C103 C 0.9881(6) 0.6847(5) 0.5966(4) 0.0263(19) Uani 1 1 d . . . . .
C104 C 1.0238(7) 0.6909(5) 0.6494(5) 0.036(2) Uani 1 1 d . . . . .
H104 H 0.9796 0.6979 0.6898 0.043 Uiso 1 1 calc R . . . .
C105 C 1.1209(7) 0.6871(6) 0.6446(6) 0.053(3) Uani 1 1 d . . . . .
H105 H 1.1438 0.6926 0.6811 0.063 Uiso 1 1 calc R . . . .
C106 C 1.1857(8) 0.6752(8) 0.5862(8) 0.074(4) Uani 1 1 d . . . . .
H106 H 1.2534 0.6746 0.5818 0.088 Uiso 1 1 calc R . . . .
C107 C 1.1515(9) 0.6640(9) 0.5344(8) 0.073(5) Uani 1 1 d . . . . .
H107 H 1.1960 0.6517 0.4954 0.087 Uiso 1 1 calc R . . . .
C108 C 1.0514(7) 0.6707(7) 0.5386(5) 0.050(3) Uani 1 1 d . . . . .
H108 H 1.0279 0.6656 0.5022 0.060 Uiso 1 1 calc R . . . .
C109 C 0.8363(7) 0.7604(5) 0.5308(4) 0.023(2) Uani 1 1 d . . . . .
C110 C 0.8966(7) 0.8276(5) 0.4959(5) 0.032(2) Uani 1 1 d . . . . .
H110 H 0.9534 0.8358 0.5082 0.039 Uiso 1 1 calc R . . . .
C111 C 0.8712(8) 0.8813(6) 0.4431(5) 0.036(2) Uani 1 1 d . . . . .
H111 H 0.9118 0.9262 0.4187 0.043 Uiso 1 1 calc R . . . .
C112 C 0.7865(8) 0.8709(6) 0.4248(5) 0.038(3) Uani 1 1 d . . . . .
H112 H 0.7692 0.9093 0.3892 0.045 Uiso 1 1 calc R . . . .
C113 C 0.7290(8) 0.8045(6) 0.4589(5) 0.040(2) Uani 1 1 d . . . . .
H113 H 0.6719 0.7966 0.4467 0.048 Uiso 1 1 calc R . . . .
C114 C 0.7542(6) 0.7486(6) 0.5115(5) 0.028(2) Uani 1 1 d . . . . .
H114 H 0.7149 0.7022 0.5343 0.034 Uiso 1 1 calc R . . . .
C115 C 0.8461(6) 0.8402(5) 0.6664(4) 0.0218(18) Uani 1 1 d . . . . .
C116 C 0.8093(5) 0.7532(4) 0.6670(4) 0.0180(17) Uani 1 1 d . . . . .
C117 C 0.7339(6) 0.7363(5) 0.7186(4) 0.0163(19) Uani 1 1 d . . . . .
C118 C 0.7179(6) 0.8106(5) 0.7573(4) 0.0187(19) Uani 1 1 d . . . . .
C119 C 0.7967(6) 0.9515(5) 0.7377(4) 0.0231(18) Uani 1 1 d . . . . .
C120 C 0.7170(7) 0.9990(6) 0.7625(5) 0.047(3) Uani 1 1 d . . . . .
H120 H 0.6546 0.9777 0.7706 0.056 Uiso 1 1 calc R . . . .
C121 C 0.7260(8) 1.0805(6) 0.7767(6) 0.057(3) Uani 1 1 d . . . . .
H121 H 0.6703 1.1128 0.7965 0.068 Uiso 1 1 calc R . . . .
C122 C 0.8161(8) 1.1126(6) 0.7614(5) 0.052(3) Uani 1 1 d . . . . .
H122 H 0.8227 1.1680 0.7696 0.062 Uiso 1 1 calc R . . . .
C123 C 0.8975(8) 1.0641(6) 0.7340(5) 0.047(3) Uani 1 1 d . . . . .
H123 H 0.9595 1.0869 0.7231 0.056 Uiso 1 1 calc R . . . .
C124 C 0.8893(7) 0.9826(5) 0.7225(4) 0.035(2) Uani 1 1 d . . . . .
H124 H 0.9451 0.9488 0.7047 0.042 Uiso 1 1 calc R . . . .
C125 C 0.5406(5) 0.6962(4) 0.7351(4) 0.0158(16) Uani 1 1 d . . . . .
C126 C 0.4848(6) 0.7376(5) 0.7857(4) 0.0236(18) Uani 1 1 d . . . . .
H126 H 0.5090 0.7399 0.8223 0.028 Uiso 1 1 calc R . . . .
C127 C 0.3946(6) 0.7752(5) 0.7818(4) 0.029(2) Uani 1 1 d . . . . .
H127 H 0.3565 0.8025 0.8164 0.035 Uiso 1 1 calc R . . . .
C128 C 0.3591(6) 0.7736(5) 0.7287(5) 0.032(2) Uani 1 1 d . . . . .
H128 H 0.2968 0.7993 0.7266 0.039 Uiso 1 1 calc R . . . .
C129 C 0.4155(6) 0.7337(6) 0.6781(5) 0.032(2) Uani 1 1 d . . . . .
H129 H 0.3920 0.7330 0.6409 0.038 Uiso 1 1 calc R . . . .
C130 C 0.5044(6) 0.6958(5) 0.6815(4) 0.027(2) Uani 1 1 d . . . . .
H130 H 0.5421 0.6688 0.6466 0.033 Uiso 1 1 calc R . . . .
C131 C 0.6567(6) 0.5970(5) 0.8202(4) 0.0217(18) Uani 1 1 d . . . . .
C132 C 0.7437(8) 0.5775(6) 0.8379(5) 0.035(2) Uani 1 1 d . . . . .
H132 H 0.8026 0.5946 0.8074 0.043 Uiso 1 1 calc R . . . .
C133 C 0.7450(9) 0.5333(6) 0.8998(5) 0.046(3) Uani 1 1 d . . . . .
H133 H 0.8046 0.5199 0.9121 0.055 Uiso 1 1 calc R . . . .
C134 C 0.6577(11) 0.5084(7) 0.9443(6) 0.055(4) Uani 1 1 d . . . . .
H134 H 0.6584 0.4778 0.9868 0.066 Uiso 1 1 calc R . . . .
C135 C 0.5715(8) 0.5276(6) 0.9272(5) 0.044(3) Uani 1 1 d . . . . .
H135 H 0.5125 0.5124 0.9582 0.053 Uiso 1 1 calc R . . . .
C136 C 0.5710(7) 0.5694(5) 0.8641(4) 0.034(2) Uani 1 1 d . . . . .
H136 H 0.5119 0.5792 0.8510 0.041 Uiso 1 1 calc R . . . .
Ag3 Ag 0.11813(5) 0.90705(4) 0.97860(3) 0.01931(18) Uani 1 1 d . . . . .
P9 P 0.09236(14) 0.82862(13) 0.89613(11) 0.0184(5) Uani 1 1 d . . . . .
P10 P 0.21145(15) 0.77432(13) 1.01816(11) 0.0191(4) Uani 1 1 d . . . . .
P11 P 0.19754(14) 1.04686(13) 0.94858(10) 0.0192(4) Uani 1 1 d . . . . .
P12 P 0.00097(15) 0.97194(13) 1.06726(10) 0.0187(4) Uani 1 1 d . . . . .
O9 O 0.1549(5) 0.6569(4) 0.8230(3) 0.0364(16) Uani 1 1 d . . . . .
O10 O 0.3094(5) 0.5808(4) 0.9911(3) 0.0418(17) Uani 1 1 d . . . . .
O11 O 0.2248(4) 1.2283(4) 0.9986(3) 0.0309(14) Uani 1 1 d . . . . .
O12 O -0.0251(5) 1.1212(4) 1.1659(3) 0.0358(16) Uani 1 1 d . . . . .
N5 N 0.2421(5) 0.5998(4) 0.9011(3) 0.0271(16) Uani 1 1 d . . . . .
N6 N 0.1010(5) 1.1934(4) 1.0914(3) 0.0226(15) Uani 1 1 d . . . . .
C137 C 0.1314(6) 0.8775(5) 0.8092(4) 0.0225(19) Uani 1 1 d . . . . .
C138 C 0.1000(6) 0.8531(6) 0.7599(4) 0.036(2) Uani 1 1 d . . . . .
H138 H 0.0570 0.8081 0.7697 0.043 Uiso 1 1 calc R . . . .
C139 C 0.1329(7) 0.8962(7) 0.6958(5) 0.047(3) Uani 1 1 d . . . . .
H139 H 0.1099 0.8821 0.6618 0.057 Uiso 1 1 calc R . . . .
C140 C 0.1991(8) 0.9597(7) 0.6812(5) 0.048(3) Uani 1 1 d . . . . .
H140 H 0.2206 0.9890 0.6375 0.058 Uiso 1 1 calc R . . . .
C141 C 0.2334(8) 0.9799(6) 0.7301(5) 0.047(3) Uani 1 1 d . . . . .
H141 H 0.2809 1.0213 0.7201 0.057 Uiso 1 1 calc R . . . .
C142 C 0.1981(7) 0.9397(6) 0.7937(5) 0.034(2) Uani 1 1 d . . . . .
H142 H 0.2202 0.9550 0.8277 0.040 Uiso 1 1 calc R . . . .
C143 C -0.0286(5) 0.7963(5) 0.9052(4) 0.0243(18) Uani 1 1 d . . . . .
C144 C -0.0991(6) 0.8559(6) 0.8845(5) 0.035(2) Uani 1 1 d . . . . .
H144 H -0.0819 0.9126 0.8637 0.042 Uiso 1 1 calc R . . . .
C145 C -0.1929(7) 0.8331(8) 0.8939(5) 0.050(3) Uani 1 1 d . . . . .
H145 H -0.2398 0.8730 0.8788 0.060 Uiso 1 1 calc R . . . .
C146 C -0.2172(7) 0.7494(8) 0.9264(6) 0.053(3) Uani 1 1 d . . . . .
H146 H -0.2814 0.7328 0.9333 0.064 Uiso 1 1 calc R . . . .
C147 C -0.1519(8) 0.6929(8) 0.9476(6) 0.058(3) Uani 1 1 d . . . . .
H147 H -0.1697 0.6365 0.9690 0.070 Uiso 1 1 calc R . . . .
C148 C -0.0575(7) 0.7159(6) 0.9387(5) 0.043(2) Uani 1 1 d . . . . .
H148 H -0.0125 0.6759 0.9558 0.051 Uiso 1 1 calc R . . . .
C149 C 0.1827(7) 0.6642(6) 0.8709(5) 0.023(2) Uani 1 1 d . . . . .
C150 C 0.1655(6) 0.7332(6) 0.9087(5) 0.019(2) Uani 1 1 d . . . . .
C151 C 0.2144(5) 0.7101(5) 0.9584(4) 0.0200(17) Uani 1 1 d . . . . .
C152 C 0.2623(6) 0.6253(5) 0.9559(4) 0.0250(19) Uani 1 1 d . . . . .
C153 C 0.2928(6) 0.5290(5) 0.8727(5) 0.027(2) Uani 1 1 d . . . . .
C154 C 0.3367(6) 0.5420(5) 0.8065(4) 0.031(2) Uani 1 1 d . . . . .
H154 H 0.3308 0.5967 0.7800 0.037 Uiso 1 1 calc R . . . .
C155 C 0.3901(7) 0.4734(6) 0.7791(5) 0.036(2) Uani 1 1 d . . . . .
H155 H 0.4201 0.4815 0.7335 0.044 Uiso 1 1 calc R . . . .
C156 C 0.3996(7) 0.3946(6) 0.8174(5) 0.038(2) Uani 1 1 d . . . . .
H156 H 0.4358 0.3482 0.7984 0.045 Uiso 1 1 calc R . . . .
C157 C 0.3565(8) 0.3829(6) 0.8833(5) 0.041(2) Uani 1 1 d . . . . .
H157 H 0.3637 0.3283 0.9096 0.050 Uiso 1 1 calc R . . . .
C158 C 0.3038(7) 0.4481(5) 0.9115(5) 0.032(2) Uani 1 1 d . . . . .
H158 H 0.2747 0.4391 0.9572 0.039 Uiso 1 1 calc R . . . .
C159 C 0.1510(6) 0.7088(5) 1.0944(4) 0.0195(18) Uani 1 1 d . . . . .
C160 C 0.0506(7) 0.7086(6) 1.1079(5) 0.029(2) Uani 1 1 d . . . . .
H160 H 0.0173 0.7431 1.0783 0.035 Uiso 1 1 calc R . . . .
C161 C -0.0017(6) 0.6582(6) 1.1648(5) 0.036(2) Uani 1 1 d . . . . .
H161 H -0.0702 0.6576 1.1736 0.043 Uiso 1 1 calc R . . . .
C162 C 0.0475(7) 0.6090(6) 1.2081(5) 0.032(2) Uani 1 1 d . . . . .
H162 H 0.0124 0.5747 1.2469 0.039 Uiso 1 1 calc R . . . .
C163 C 0.1461(7) 0.6094(6) 1.1957(5) 0.034(2) Uani 1 1 d . . . . .
H163 H 0.1790 0.5753 1.2257 0.041 Uiso 1 1 calc R . . . .
C164 C 0.1987(6) 0.6600(5) 1.1388(4) 0.027(2) Uani 1 1 d . . . . .
H164 H 0.2671 0.6608 1.1308 0.032 Uiso 1 1 calc R . . . .
C165 C 0.3355(6) 0.7808(5) 1.0207(4) 0.0238(18) Uani 1 1 d . . . . .
C166 C 0.4116(8) 0.7593(9) 0.9705(6) 0.059(4) Uani 1 1 d . . . . .
H166 H 0.3989 0.7380 0.9354 0.071 Uiso 1 1 calc R . . . .
C167 C 0.5069(8) 0.7688(10) 0.9712(6) 0.078(5) Uani 1 1 d . . . . .
H167 H 0.5592 0.7492 0.9388 0.094 Uiso 1 1 calc R . . . .
C168 C 0.5252(7) 0.8067(8) 1.0190(5) 0.054(3) Uani 1 1 d . . . . .
H168 H 0.5899 0.8169 1.0175 0.065 Uiso 1 1 calc R . . . .
C169 C 0.4513(8) 0.8294(7) 1.0682(6) 0.049(3) Uani 1 1 d . . . . .
H169 H 0.4646 0.8537 1.1017 0.059 Uiso 1 1 calc R . . . .
C170 C 0.3566(7) 0.8172(6) 1.0694(5) 0.036(2) Uani 1 1 d . . . . .
H170 H 0.3052 0.8337 1.1037 0.043 Uiso 1 1 calc R . . . .
C171 C 0.3250(6) 1.0458(6) 0.9448(4) 0.031(2) Uani 1 1 d . . . . .
C172 C 0.3877(13) 1.0497(12) 0.8855(10) 0.036(4) Uiso 0.5 1 d . . P B 1
H172 H 0.3642 1.0558 0.8474 0.044 Uiso 0.5 1 calc R . P B 1
C173 C 0.4890(16) 1.0446(14) 0.8800(12) 0.054(5) Uiso 0.5 1 d . . P B 1
H173 H 0.5351 1.0387 0.8401 0.065 Uiso 0.5 1 calc R . P B 1
C174 C 0.5170(17) 1.0489(15) 0.9370(11) 0.048(6) Uiso 0.5 1 d . . P B 1
H174 H 0.5818 1.0616 0.9329 0.057 Uiso 0.5 1 calc R . P B 1
C175 C 0.4592(19) 1.0364(17) 0.9948(14) 0.038(7) Uiso 0.5 1 d . . P B 1
H175 H 0.4836 1.0234 1.0327 0.046 Uiso 0.5 1 calc R . P B 1
C176 C 0.358(2) 1.0428(17) 1.0000(15) 0.039(8) Uiso 0.5 1 d . . P B 1
H176 H 0.3131 1.0449 1.0412 0.047 Uiso 0.5 1 calc R . P B 1
C72B C 0.3896(15) 0.9919(14) 0.9008(11) 0.047(5) Uiso 0.5 1 d . . P B 2
H72B H 0.3632 0.9648 0.8742 0.056 Uiso 0.5 1 calc R . P B 2
C73B C 0.4878(17) 0.9798(15) 0.8974(13) 0.056(6) Uiso 0.5 1 d . . P B 2
H73B H 0.5291 0.9511 0.8647 0.068 Uiso 0.5 1 calc R . P B 2
C74B C 0.5249(17) 1.0079(15) 0.9391(11) 0.047(6) Uiso 0.5 1 d . . P B 2
H74B H 0.5917 0.9969 0.9379 0.056 Uiso 0.5 1 calc R . P B 2
C75B C 0.455(3) 1.061(2) 0.9919(18) 0.062(11) Uiso 0.5 1 d . . P B 2
H75B H 0.4803 1.0864 1.0199 0.074 Uiso 0.5 1 calc R . P B 2
C76B C 0.3622(18) 1.0665(15) 0.9943(12) 0.029(6) Uiso 0.5 1 d . . P B 2
H76B H 0.3180 1.0855 1.0310 0.034 Uiso 0.5 1 calc R . P B 2
C177 C 0.1754(6) 1.1278(5) 0.8805(4) 0.0212(18) Uani 1 1 d . . . . .
C178 C 0.2283(7) 1.1997(6) 0.8543(4) 0.039(2) Uani 1 1 d . . . . .
H178 H 0.2816 1.2078 0.8706 0.047 Uiso 1 1 calc R . . . .
C179 C 0.2040(8) 1.2600(6) 0.8044(5) 0.044(3) Uani 1 1 d . . . . .
H179 H 0.2403 1.3097 0.7868 0.053 Uiso 1 1 calc R . . . .
C180 C 0.1280(7) 1.2484(6) 0.7803(4) 0.037(2) Uani 1 1 d . . . . .
H180 H 0.1119 1.2901 0.7459 0.045 Uiso 1 1 calc R . . . .
C181 C 0.0744(7) 1.1767(6) 0.8052(5) 0.032(2) Uani 1 1 d . . . . .
H181 H 0.0218 1.1688 0.7883 0.039 Uiso 1 1 calc R . . . .
C182 C 0.0983(7) 1.1170(6) 0.8550(5) 0.030(2) Uani 1 1 d . . . . .
H182 H 0.0618 1.0674 0.8724 0.036 Uiso 1 1 calc R . . . .
C183 C 0.1637(6) 1.1810(5) 1.0321(4) 0.0222(18) Uani 1 1 d . . . . .
C184 C 0.1380(5) 1.0984(5) 1.0184(4) 0.0204(18) Uani 1 1 d . . . . .
C185 C 0.0631(7) 1.0674(5) 1.0656(4) 0.0182(19) Uani 1 1 d . . . . .
C186 C 0.0362(7) 1.1282(5) 1.1162(5) 0.022(2) Uani 1 1 d . . . . .
C187 C 0.1093(6) 1.2614(5) 1.1254(4) 0.0225(18) Uani 1 1 d . . . . .
C188 C 0.1118(6) 1.2408(5) 1.1900(4) 0.0289(19) Uani 1 1 d . . . . .
H188 H 0.1023 1.1837 1.2133 0.035 Uiso 1 1 calc R . . . .
C189 C 0.1286(8) 1.3057(6) 1.2209(5) 0.036(3) Uani 1 1 d . . . . .
H189 H 0.1306 1.2928 1.2656 0.043 Uiso 1 1 calc R . . . .
C190 C 0.1422(7) 1.3875(6) 1.1865(5) 0.043(3) Uani 1 1 d . . . . .
H190 H 0.1549 1.4310 1.2073 0.052 Uiso 1 1 calc R . . . .
C191 C 0.1377(8) 1.4079(6) 1.1212(5) 0.049(3) Uani 1 1 d . . . . .
H191 H 0.1454 1.4652 1.0980 0.059 Uiso 1 1 calc R . . . .
C192 C 0.1217(7) 1.3436(5) 1.0906(5) 0.039(2) Uani 1 1 d . . . . .
H192 H 0.1194 1.3562 1.0460 0.047 Uiso 1 1 calc R . . . .
C193 C -0.0161(6) 0.9154(5) 1.1509(4) 0.0170(17) Uani 1 1 d . . . . .
C194 C 0.0686(6) 0.8835(5) 1.1701(5) 0.024(2) Uani 1 1 d . . . . .
H194 H 0.1300 0.8937 1.1404 0.028 Uiso 1 1 calc R . . . .
C195 C 0.0626(7) 0.8369(5) 1.2329(5) 0.031(2) Uani 1 1 d . . . . .
H195 H 0.1198 0.8156 1.2465 0.038 Uiso 1 1 calc R . . . .
C196 C -0.0268(8) 0.8218(6) 1.2749(5) 0.038(2) Uani 1 1 d . . . . .
H196 H -0.0305 0.7910 1.3180 0.045 Uiso 1 1 calc R . . . .
C197 C -0.1106(7) 0.8501(6) 1.2564(5) 0.035(2) Uani 1 1 d . . . . .
H197 H -0.1716 0.8371 1.2858 0.041 Uiso 1 1 calc R . . . .
C198 C -0.1059(6) 0.8981(5) 1.1940(4) 0.0288(19) Uani 1 1 d . . . . .
H198 H -0.1638 0.9189 1.1810 0.035 Uiso 1 1 calc R . . . .
C199 C -0.1159(5) 1.0200(5) 1.0561(4) 0.0229(18) Uani 1 1 d . . . . .
C200 C -0.1394(6) 1.0102(6) 0.9992(5) 0.033(2) Uani 1 1 d . . . . .
H200 H -0.0963 0.9782 0.9694 0.040 Uiso 1 1 calc R . . . .
C201 C -0.2245(8) 1.0469(7) 0.9862(6) 0.047(3) Uani 1 1 d . . . . .
H201 H -0.2389 1.0423 0.9464 0.056 Uiso 1 1 calc R . . . .
C202 C -0.2898(7) 1.0903(6) 1.0304(6) 0.053(3) Uani 1 1 d . . . . .
H202 H -0.3502 1.1133 1.0222 0.063 Uiso 1 1 calc R . . . .
C203 C -0.2662(7) 1.1000(6) 1.0867(6) 0.045(3) Uani 1 1 d . . . . .
H203 H -0.3099 1.1314 1.1167 0.054 Uiso 1 1 calc R . . . .
C204 C -0.1799(6) 1.0646(5) 1.1001(5) 0.034(2) Uani 1 1 d . . . . .
H204 H -0.1646 1.0710 1.1392 0.041 Uiso 1 1 calc R . . . .
C205 C 0.1646(15) 0.8151(13) 0.3885(10) 0.152(8) Uiso 1 1 d D . . . .
H20A H 0.1936 0.8501 0.4103 0.228 Uiso 1 1 calc GR . . . .
H20B H 0.1292 0.7697 0.4212 0.228 Uiso 1 1 calc GR . . . .
H20C H 0.1198 0.8515 0.3658 0.228 Uiso 1 1 calc GR . . . .
C206 C 0.2443(12) 0.7742(10) 0.3390(8) 0.096(5) Uiso 1 1 d D . . . .
C207 C 0.3154(10) 0.8305(9) 0.3003(7) 0.073(4) Uiso 1 1 d . . . . .
H207 H 0.3151 0.8879 0.3070 0.088 Uiso 1 1 calc R . . . .
C208 C 0.3828(10) 0.7990(8) 0.2538(7) 0.069(4) Uiso 1 1 d . . . . .
H208 H 0.4300 0.8370 0.2265 0.083 Uiso 1 1 calc R . . . .
C209 C 0.3907(12) 0.7135(9) 0.2413(8) 0.088(4) Uiso 1 1 d . . . . .
H209 H 0.4420 0.6940 0.2082 0.105 Uiso 1 1 calc R . . . .
C210 C 0.3195(12) 0.6607(11) 0.2801(8) 0.093(5) Uiso 1 1 d . . . . .
H210 H 0.3202 0.6031 0.2737 0.112 Uiso 1 1 calc R . . . .
C211 C 0.2474(12) 0.6913(10) 0.3279(8) 0.090(4) Uiso 1 1 d . . . . .
H211 H 0.1984 0.6543 0.3540 0.108 Uiso 1 1 calc R . . . .
C212 C 0.8807(18) 0.5024(14) 1.0741(11) 0.165(9) Uiso 1 1 d D . . . .
H21A H 0.9010 0.4800 1.1147 0.247 Uiso 1 1 calc GR . . . .
H21B H 0.8099 0.5107 1.0842 0.247 Uiso 1 1 calc GR . . . .
H21C H 0.9095 0.5575 1.0537 0.247 Uiso 1 1 calc GR . . . .
C213 C 0.9149(12) 0.4374(11) 1.0265(8) 0.098(5) Uiso 1 1 d D . . . .
C214 C 0.9944(11) 0.4571(10) 0.9759(8) 0.087(4) Uiso 1 1 d . . . . .
H214 H 1.0236 0.5104 0.9683 0.105 Uiso 1 1 calc R . . . .
C215 C 1.0313(10) 0.3952(8) 0.9354(7) 0.068(3) Uiso 1 1 d . . . . .
H215 H 1.0846 0.4077 0.8985 0.082 Uiso 1 1 calc R . . . .
C216 C 0.9925(11) 0.3201(9) 0.9481(8) 0.083(4) Uiso 1 1 d . . . . .
H216 H 1.0194 0.2793 0.9203 0.100 Uiso 1 1 calc R . . . .
C217 C 0.9131(12) 0.2983(11) 1.0013(8) 0.098(5) Uiso 1 1 d . . . . .
H217 H 0.8861 0.2436 1.0119 0.117 Uiso 1 1 calc R . . . .
C218 C 0.8770(14) 0.3645(11) 1.0376(10) 0.109(6) Uiso 1 1 d . . . . .
H218 H 0.8206 0.3548 1.0726 0.131 Uiso 1 1 calc R . . . .
C219 C 0.494(3) 0.1574(19) 0.7102(19) 0.148(13) Uiso 0.6 1 d D . P C 1
H21D H 0.5446 0.1951 0.7094 0.222 Uiso 0.6 1 calc GR . P C 1
H21E H 0.4589 0.1378 0.7556 0.222 Uiso 0.6 1 calc GR . P C 1
H21F H 0.4493 0.1892 0.6854 0.222 Uiso 0.6 1 calc GR . P C 1
C220 C 0.5419(16) 0.0789(12) 0.6788(11) 0.079(6) Uiso 0.6 1 d D . P C 1
C221 C 0.6139(18) 0.1007(15) 0.6223(13) 0.065(14) Uiso 0.6 1 d D . P C 1
H221 H 0.6291 0.1588 0.6049 0.078 Uiso 0.6 1 calc R . P C 1
C222 C 0.6615(16) 0.0352(11) 0.5931(11) 0.061(5) Uiso 0.6 1 d D . P C 1
H222 H 0.7133 0.0494 0.5555 0.073 Uiso 0.6 1 calc R . P C 1
C223 C 0.6414(13) -0.0514(10) 0.6131(9) 0.053(5) Uiso 0.6 1 d D . P C 1
H223 H 0.6777 -0.0947 0.5904 0.064 Uiso 0.6 1 calc R . P C 1
C224 C 0.5677(13) -0.0700(12) 0.6663(9) 0.049(5) Uiso 0.6 1 d D . P C 1
H224 H 0.5504 -0.1279 0.6818 0.059 Uiso 0.6 1 calc R . P C 1
C225 C 0.5151(17) -0.0039(11) 0.6998(11) 0.057(5) Uiso 0.6 1 d D . P C 1
H225 H 0.4617 -0.0173 0.7364 0.068 Uiso 0.6 1 calc R . P C 1
C19B C 0.702(2) -0.019(3) 0.5754(18) 0.106(13) Uiso 0.4 1 d D . P D 2
H19A H 0.7621 -0.0216 0.5891 0.158 Uiso 0.4 1 calc GR . P D 2
H19B H 0.7062 0.0219 0.5345 0.158 Uiso 0.4 1 calc GR . P D 2
H19C H 0.6917 -0.0766 0.5684 0.158 Uiso 0.4 1 calc GR . P D 2
C20B C 0.6167(18) 0.0085(18) 0.6286(13) 0.101(13) Uiso 0.4 1 d D . P D 2
C25B C 0.621(2) 0.0960(18) 0.6272(18) 0.12(4) Uiso 0.4 1 d G . P D 2
H25B H 0.6708 0.1273 0.5961 0.148 Uiso 0.4 1 calc R . P D 2
C24B C 0.551(3) 0.1376(14) 0.6712(19) 0.129(17) Uiso 0.4 1 d G . P D 2
H24B H 0.5539 0.1973 0.6703 0.155 Uiso 0.4 1 calc R . P D 2
C23B C 0.478(2) 0.092(2) 0.7166(16) 0.130(17) Uiso 0.4 1 d G . P D 2
H23B H 0.4303 0.1202 0.7467 0.156 Uiso 0.4 1 calc R . P D 2
C22B C 0.4738(18) 0.0043(19) 0.7180(13) 0.112(17) Uiso 0.4 1 d G . P D 2
H22B H 0.4236 -0.0270 0.7490 0.134 Uiso 0.4 1 calc R . P D 2
C21B C 0.5433(17) -0.0373(13) 0.6740(12) 0.038(6) Uiso 0.4 1 d G . P D 2
H21G H 0.5406 -0.0971 0.6749 0.046 Uiso 0.4 1 calc R . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P1 2.482(2) . ?
Ag1 P2 2.496(2) . ?
Ag1 P3 2.511(2) . ?
Ag1 P4 2.480(2) . ?
P1 C1 1.823(9) . ?
P1 C7 1.816(7) . ?
P1 C14 1.781(9) . ?
P2 C15 1.783(8) . ?
P2 C23 1.811(9) . ?
P2 C29 1.813(8) . ?
P3 C35 1.821(9) . ?
P3 C41 1.804(8) . ?
P3 C48 1.824(8) . ?
P4 C49 1.829(8) . ?
P4 C57 1.809(8) . ?
P4 C63 1.828(8) . ?
O1 C13 1.242(10) . ?
O2 C16 1.239(10) . ?
O3 C47 1.208(9) . ?
O4 C50 1.195(11) . ?
N1 C13 1.417(11) . ?
N1 C16 1.421(10) . ?
N1 C17 1.425(9) . ?
N2 C47 1.390(10) . ?
N2 C50 1.391(10) . ?
N2 C51 1.440(9) . ?
C1 C2 1.383(11) . ?
C1 C6 1.386(12) . ?
C2 C3 1.372(14) . ?
C3 C4 1.388(15) . ?
C4 C5 1.367(14) . ?
C5 C6 1.391(13) . ?
C7 C8 1.406(11) . ?
C7 C12 1.381(12) . ?
C8 C9 1.396(12) . ?
C9 C10 1.364(15) . ?
C10 C11 1.376(15) . ?
C11 C12 1.386(13) . ?
C13 C14 1.440(12) . ?
C14 C15 1.424(12) . ?
C15 C16 1.418(11) . ?
C17 C18 1.387(12) . ?
C17 C22 1.393(12) . ?
C18 C19 1.387(12) . ?
C19 C20 1.394(14) . ?
C20 C21 1.362(14) . ?
C21 C22 1.398(12) . ?
C23 C24 1.378(13) . ?
C23 C28 1.380(13) . ?
C24 C25 1.405(14) . ?
C25 C26 1.336(17) . ?
C26 C27 1.380(18) . ?
C27 C28 1.393(16) . ?
C29 C30 1.381(12) . ?
C29 C34 1.399(12) . ?
C30 C31 1.400(14) . ?
C31 C32 1.359(16) . ?
C32 C33 1.386(14) . ?
C33 C34 1.398(12) . ?
C35 C36 1.405(13) . ?
C35 C40 1.382(12) . ?
C36 C37 1.388(15) . ?
C37 C38 1.351(15) . ?
C38 C39 1.380(16) . ?
C39 C40 1.378(14) . ?
C41 C42A 1.438(18) . ?
C41 C46A 1.351(17) . ?
C41 C42B 1.35(3) . ?
C41 C46B 1.47(3) . ?
C42A C43A 1.35(2) . ?
C43A C44A 1.33(3) . ?
C44A C45A 1.40(3) . ?
C45A C46A 1.44(3) . ?
C42B C43B 1.41(5) . ?
C43B C44B 1.41(5) . ?
C44B C45B 1.33(4) . ?
C45B C46B 1.37(4) . ?
C47 C48 1.508(10) . ?
C48 C49 1.330(12) . ?
C49 C50 1.513(12) . ?
C51 C52 1.373(12) . ?
C51 C56 1.363(12) . ?
C52 C53 1.413(13) . ?
C53 C54 1.353(15) . ?
C54 C55 1.385(14) . ?
C55 C56 1.395(12) . ?
C57 C58 1.389(11) . ?
C57 C62 1.402(10) . ?
C58 C59 1.370(13) . ?
C59 C60 1.372(13) . ?
C60 C61 1.390(14) . ?
C61 C62 1.368(12) . ?
C63 C64 1.397(11) . ?
C63 C68 1.390(12) . ?
C64 C65 1.378(11) . ?
C65 C66 1.368(13) . ?
C66 C67 1.406(14) . ?
C67 C68 1.396(14) . ?
Ag2 P5 2.4849(19) . ?
Ag2 P6 2.509(2) . ?
Ag2 P7 2.5232(19) . ?
Ag2 P8 2.485(2) . ?
P5 C69 1.821(8) . ?
P5 C75 1.832(7) . ?
P5 C82 1.772(9) . ?
P6 C83 1.786(7) . ?
P6 C91 1.826(8) . ?
P6 C97 1.836(8) . ?
P7 C103 1.826(8) . ?
P7 C109 1.824(9) . ?
P7 C116 1.827(8) . ?
P8 C117 1.815(8) . ?
P8 C125 1.822(8) . ?
P8 C131 1.823(9) . ?
O5 C81 1.245(10) . ?
O6 C84 1.221(10) . ?
O7 C115 1.198(9) . ?
O8 C118 1.179(10) . ?
N3 C81 1.406(11) . ?
N3 C84 1.417(10) . ?
N3 C85 1.423(9) . ?
N4 C115 1.386(10) . ?
N4 C118 1.404(10) . ?
N4 C119 1.445(8) . ?
C69 C70 1.365(12) . ?
C69 C74 1.395(12) . ?
C70 C71 1.388(14) . ?
C71 C72 1.356(16) . ?
C72 C73 1.377(15) . ?
C73 C74 1.388(13) . ?
C75 C76 1.405(11) . ?
C75 C80 1.363(11) . ?
C76 C77 1.377(11) . ?
C77 C78 1.381(12) . ?
C78 C79 1.353(13) . ?
C79 C80 1.396(12) . ?
C81 C82 1.432(11) . ?
C82 C83 1.421(12) . ?
C83 C84 1.447(11) . ?
C85 C86 1.360(11) . ?
C85 C90 1.401(10) . ?
C86 C87 1.382(11) . ?
C87 C88 1.380(12) . ?
C88 C89 1.369(14) . ?
C89 C90 1.383(12) . ?
C91 C92 1.403(11) . ?
C91 C96 1.378(12) . ?
C92 C93 1.384(13) . ?
C93 C94 1.383(15) . ?
C94 C95 1.363(14) . ?
C95 C96 1.399(12) . ?
C97 C98 1.378(12) . ?
C97 C102 1.368(13) . ?
C98 C99 1.393(13) . ?
C99 C100 1.370(14) . ?
C100 C101 1.361(15) . ?
C101 C102 1.381(13) . ?
C103 C104 1.388(13) . ?
C103 C108 1.376(13) . ?
C104 C105 1.364(13) . ?
C105 C106 1.386(18) . ?
C106 C107 1.38(2) . ?
C107 C108 1.408(16) . ?
C109 C110 1.410(12) . ?
C109 C114 1.388(12) . ?
C110 C111 1.387(14) . ?
C111 C112 1.406(14) . ?
C112 C113 1.376(13) . ?
C113 C114 1.396(13) . ?
C115 C116 1.528(9) . ?
C116 C117 1.336(11) . ?
C117 C118 1.538(11) . ?
C119 C120 1.346(12) . ?
C119 C124 1.400(11) . ?
C120 C121 1.412(11) . ?
C121 C122 1.374(14) . ?
C122 C123 1.387(14) . ?
C123 C124 1.388(11) . ?
C125 C126 1.401(10) . ?
C125 C130 1.386(11) . ?
C126 C127 1.381(12) . ?
C127 C128 1.373(12) . ?
C128 C129 1.392(13) . ?
C129 C130 1.363(12) . ?
C131 C132 1.385(13) . ?
C131 C136 1.390(12) . ?
C132 C133 1.381(14) . ?
C133 C134 1.401(17) . ?
C134 C135 1.367(17) . ?
C135 C136 1.389(14) . ?
Ag3 P9 2.480(2) . ?
Ag3 P10 2.499(2) . ?
Ag3 P11 2.496(2) . ?
Ag3 P12 2.496(2) . ?
P9 C137 1.839(9) . ?
P9 C143 1.811(7) . ?
P9 C150 1.765(9) . ?
P10 C151 1.781(8) . ?
P10 C159 1.815(8) . ?
P10 C165 1.809(8) . ?
P11 C171 1.806(9) . ?
P11 C177 1.820(8) . ?
P11 C184 1.819(8) . ?
P12 C185 1.828(8) . ?
P12 C193 1.811(9) . ?
P12 C199 1.819(8) . ?
O9 C149 1.229(11) . ?
O10 C152 1.219(11) . ?
O11 C183 1.202(9) . ?
O12 C186 1.185(10) . ?
N5 C149 1.428(11) . ?
N5 C152 1.425(11) . ?
N5 C153 1.424(10) . ?
N6 C183 1.389(10) . ?
N6 C186 1.396(10) . ?
N6 C187 1.448(9) . ?
C137 C138 1.388(12) . ?
C137 C142 1.380(12) . ?
C138 C139 1.395(13) . ?
C139 C140 1.392(15) . ?
C140 C141 1.376(16) . ?
C141 C142 1.376(14) . ?
C143 C144 1.408(12) . ?
C143 C148 1.383(12) . ?
C144 C145 1.383(13) . ?
C145 C146 1.408(15) . ?
C146 C147 1.332(16) . ?
C147 C148 1.393(13) . ?
C149 C150 1.452(12) . ?
C150 C151 1.399(12) . ?
C151 C152 1.450(11) . ?
C153 C154 1.379(12) . ?
C153 C158 1.405(12) . ?
C154 C155 1.399(12) . ?
C155 C156 1.371(14) . ?
C156 C157 1.371(14) . ?
C157 C158 1.360(13) . ?
C159 C160 1.390(12) . ?
C159 C164 1.387(12) . ?
C160 C161 1.400(13) . ?
C161 C162 1.386(13) . ?
C162 C163 1.368(13) . ?
C163 C164 1.402(13) . ?
C165 C166 1.384(13) . ?
C165 C170 1.402(12) . ?
C166 C167 1.395(15) . ?
C167 C168 1.381(15) . ?
C168 C169 1.360(15) . ?
C169 C170 1.384(13) . ?
C171 C172 1.35(2) . ?
C171 C176 1.38(3) . ?
C171 C72B 1.47(2) . ?
C171 C76B 1.42(3) . ?
C172 C173 1.42(3) . ?
C173 C174 1.40(3) . ?
C174 C175 1.29(4) . ?
C175 C176 1.42(4) . ?
C72B C73B 1.39(3) . ?
C73B C74B 1.32(3) . ?
C74B C75B 1.61(4) . ?
C75B C76B 1.32(4) . ?
C177 C178 1.379(11) . ?
C177 C182 1.396(12) . ?
C178 C179 1.384(14) . ?
C179 C180 1.368(14) . ?
C180 C181 1.379(13) . ?
C181 C182 1.375(13) . ?
C183 C184 1.502(10) . ?
C184 C185 1.330(12) . ?
C185 C186 1.542(12) . ?
C187 C188 1.372(12) . ?
C187 C192 1.376(11) . ?
C188 C189 1.404(12) . ?
C189 C190 1.369(14) . ?
C190 C191 1.395(14) . ?
C191 C192 1.387(12) . ?
C193 C194 1.397(12) . ?
C193 C198 1.392(11) . ?
C194 C195 1.392(13) . ?
C195 C196 1.372(13) . ?
C196 C197 1.368(14) . ?
C197 C198 1.396(13) . ?
C199 C200 1.394(12) . ?
C199 C204 1.380(12) . ?
C200 C201 1.367(14) . ?
C201 C202 1.380(16) . ?
C202 C203 1.382(16) . ?
C203 C204 1.380(13) . ?
C205 C206 1.526(12) . ?
C206 C207 1.409(19) . ?
C206 C211 1.378(19) . ?
C207 C208 1.330(17) . ?
C208 C209 1.423(18) . ?
C209 C210 1.378(19) . ?
C210 C211 1.37(2) . ?
C212 C213 1.547(12) . ?
C213 C214 1.37(2) . ?
C213 C218 1.29(2) . ?
C214 C215 1.410(18) . ?
C215 C216 1.319(17) . ?
C216 C217 1.40(2) . ?
C217 C218 1.41(2) . ?
C219 C220 1.542(13) . ?
C220 C221 1.38(2) . ?
C220 C225 1.364(19) . ?
C221 C222 1.348(19) . ?
C222 C223 1.396(18) . ?
C223 C224 1.345(18) . ?
C224 C225 1.42(2) . ?
C19B C20B 1.530(13) . ?
C20B C25B 1.3900 . ?
C20B C21B 1.3900 . ?
C25B C24B 1.3900 . ?
C24B C23B 1.3900 . ?
C23B C22B 1.3900 . ?
C22B C21B 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ag1 P2 86.06(7) . . ?
P1 Ag1 P3 116.28(7) . . ?
P2 Ag1 P3 118.47(7) . . ?
P4 Ag1 P1 131.47(7) . . ?
P4 Ag1 P2 121.73(8) . . ?
P4 Ag1 P3 86.42(7) . . ?
C1 P1 Ag1 116.2(2) . . ?
C7 P1 Ag1 118.2(3) . . ?
C7 P1 C1 107.0(4) . . ?
C14 P1 Ag1 102.2(3) . . ?
C14 P1 C1 107.1(4) . . ?
C14 P1 C7 105.1(4) . . ?
C15 P2 Ag1 102.1(3) . . ?
C15 P2 C23 103.7(4) . . ?
C15 P2 C29 109.3(4) . . ?
C23 P2 Ag1 114.8(3) . . ?
C23 P2 C29 107.7(4) . . ?
C29 P2 Ag1 118.0(3) . . ?
C35 P3 Ag1 121.2(3) . . ?
C35 P3 C48 100.0(4) . . ?
C41 P3 Ag1 119.2(3) . . ?
C41 P3 C35 107.3(4) . . ?
C41 P3 C48 104.8(4) . . ?
C48 P3 Ag1 100.8(2) . . ?
C49 P4 Ag1 101.8(3) . . ?
C57 P4 Ag1 119.9(3) . . ?
C57 P4 C49 102.3(4) . . ?
C57 P4 C63 104.4(4) . . ?
C63 P4 Ag1 121.0(3) . . ?
C63 P4 C49 104.7(4) . . ?
C13 N1 C16 110.4(6) . . ?
C13 N1 C17 125.6(7) . . ?
C16 N1 C17 123.9(7) . . ?
C47 N2 C50 110.7(6) . . ?
C47 N2 C51 123.3(6) . . ?
C50 N2 C51 124.5(7) . . ?
C2 C1 P1 117.3(7) . . ?
C2 C1 C6 119.1(8) . . ?
C6 C1 P1 123.2(6) . . ?
C3 C2 C1 121.1(9) . . ?
C2 C3 C4 119.7(9) . . ?
C5 C4 C3 119.6(9) . . ?
C4 C5 C6 120.9(10) . . ?
C1 C6 C5 119.5(8) . . ?
C8 C7 P1 121.8(6) . . ?
C12 C7 P1 119.1(6) . . ?
C12 C7 C8 119.0(7) . . ?
C9 C8 C7 118.8(9) . . ?
C10 C9 C8 121.5(9) . . ?
C9 C10 C11 119.6(9) . . ?
C10 C11 C12 120.2(10) . . ?
C7 C12 C11 120.8(9) . . ?
O1 C13 N1 123.2(7) . . ?
O1 C13 C14 130.1(8) . . ?
N1 C13 C14 106.7(7) . . ?
C13 C14 P1 128.6(7) . . ?
C15 C14 P1 123.4(7) . . ?
C15 C14 C13 107.1(7) . . ?
C14 C15 P2 123.7(6) . . ?
C16 C15 P2 126.0(6) . . ?
C16 C15 C14 109.9(7) . . ?
O2 C16 N1 123.5(7) . . ?
O2 C16 C15 130.7(7) . . ?
C15 C16 N1 105.9(7) . . ?
C18 C17 N1 119.7(8) . . ?
C18 C17 C22 120.3(7) . . ?
C22 C17 N1 119.9(7) . . ?
C19 C18 C17 119.2(8) . . ?
C18 C19 C20 121.0(8) . . ?
C21 C20 C19 119.2(8) . . ?
C20 C21 C22 121.2(9) . . ?
C17 C22 C21 119.0(8) . . ?
C24 C23 P2 125.9(7) . . ?
C24 C23 C28 117.6(9) . . ?
C28 C23 P2 116.4(7) . . ?
C23 C24 C25 120.7(10) . . ?
C26 C25 C24 120.9(11) . . ?
C25 C26 C27 119.8(10) . . ?
C26 C27 C28 119.6(11) . . ?
C23 C28 C27 121.4(11) . . ?
C30 C29 P2 118.6(7) . . ?
C30 C29 C34 118.7(8) . . ?
C34 C29 P2 122.4(6) . . ?
C29 C30 C31 120.8(10) . . ?
C32 C31 C30 119.9(10) . . ?
C31 C32 C33 120.8(9) . . ?
C32 C33 C34 119.3(9) . . ?
C33 C34 C29 120.4(9) . . ?
C36 C35 P3 117.0(7) . . ?
C40 C35 P3 124.1(7) . . ?
C40 C35 C36 118.9(9) . . ?
C37 C36 C35 119.8(9) . . ?
C38 C37 C36 120.0(10) . . ?
C37 C38 C39 121.3(11) . . ?
C40 C39 C38 119.6(10) . . ?
C39 C40 C35 120.5(10) . . ?
C42A C41 P3 120.3(8) . . ?
C46A C41 P3 121.7(9) . . ?
C46A C41 C42A 117.6(11) . . ?
C42B C41 P3 131.7(17) . . ?
C42B C41 C46B 115(2) . . ?
C46B C41 P3 112.7(12) . . ?
C43A C42A C41 120.6(14) . . ?
C44A C43A C42A 122.1(18) . . ?
C43A C44A C45A 120.4(18) . . ?
C44A C45A C46A 118.1(17) . . ?
C41 C46A C45A 121.1(15) . . ?
C41 C42B C43B 123(3) . . ?
C42B C43B C44B 118(3) . . ?
C45B C44B C43B 121(3) . . ?
C44B C45B C46B 121(3) . . ?
C45B C46B C41 121(2) . . ?
O3 C47 N2 125.5(7) . . ?
O3 C47 C48 128.1(8) . . ?
N2 C47 C48 106.4(6) . . ?
C47 C48 P3 126.5(6) . . ?
C49 C48 P3 125.2(6) . . ?
C49 C48 C47 108.3(7) . . ?
C48 C49 P4 124.5(6) . . ?
C48 C49 C50 108.7(7) . . ?
C50 C49 P4 126.8(7) . . ?
O4 C50 N2 125.5(8) . . ?
O4 C50 C49 128.6(8) . . ?
N2 C50 C49 105.9(7) . . ?
C52 C51 N2 119.7(8) . . ?
C56 C51 N2 117.6(7) . . ?
C56 C51 C52 122.6(7) . . ?
C51 C52 C53 116.5(9) . . ?
C54 C53 C52 121.6(9) . . ?
C53 C54 C55 120.8(8) . . ?
C54 C55 C56 118.2(10) . . ?
C51 C56 C55 120.2(9) . . ?
C58 C57 P4 123.6(6) . . ?
C58 C57 C62 118.1(7) . . ?
C62 C57 P4 118.2(6) . . ?
C59 C58 C57 120.4(8) . . ?
C58 C59 C60 120.8(9) . . ?
C59 C60 C61 120.2(9) . . ?
C62 C61 C60 118.9(8) . . ?
C61 C62 C57 121.5(8) . . ?
C64 C63 P4 122.7(6) . . ?
C68 C63 P4 117.6(7) . . ?
C68 C63 C64 119.7(8) . . ?
C65 C64 C63 119.9(8) . . ?
C66 C65 C64 120.5(8) . . ?
C65 C66 C67 120.9(9) . . ?
C68 C67 C66 118.5(9) . . ?
C63 C68 C67 120.4(9) . . ?
P5 Ag2 P6 87.71(7) . . ?
P5 Ag2 P7 113.89(7) . . ?
P6 Ag2 P7 109.15(7) . . ?
P8 Ag2 P5 143.33(7) . . ?
P8 Ag2 P6 114.17(7) . . ?
P8 Ag2 P7 87.41(6) . . ?
C69 P5 Ag2 112.8(2) . . ?
C69 P5 C75 103.5(4) . . ?
C75 P5 Ag2 124.6(3) . . ?
C82 P5 Ag2 100.9(3) . . ?
C82 P5 C69 107.5(4) . . ?
C82 P5 C75 106.4(4) . . ?
C83 P6 Ag2 100.3(3) . . ?
C83 P6 C91 105.7(4) . . ?
C83 P6 C97 105.2(3) . . ?
C91 P6 Ag2 121.2(2) . . ?
C91 P6 C97 106.4(4) . . ?
C97 P6 Ag2 116.2(3) . . ?
C103 P7 Ag2 123.3(3) . . ?
C103 P7 C116 101.9(4) . . ?
C109 P7 Ag2 119.5(3) . . ?
C109 P7 C103 106.7(4) . . ?
C109 P7 C116 101.8(4) . . ?
C116 P7 Ag2 99.0(2) . . ?
C117 P8 Ag2 100.9(3) . . ?
C117 P8 C125 101.9(4) . . ?
C117 P8 C131 104.1(4) . . ?
C125 P8 Ag2 124.8(2) . . ?
C125 P8 C131 106.4(4) . . ?
C131 P8 Ag2 115.6(3) . . ?
C81 N3 C84 110.6(6) . . ?
C81 N3 C85 125.5(6) . . ?
C84 N3 C85 123.9(7) . . ?
C115 N4 C118 111.9(6) . . ?
C115 N4 C119 123.1(6) . . ?
C118 N4 C119 124.9(7) . . ?
C70 C69 P5 120.2(7) . . ?
C70 C69 C74 118.0(8) . . ?
C74 C69 P5 121.3(6) . . ?
C69 C70 C71 121.2(9) . . ?
C72 C71 C70 120.7(9) . . ?
C71 C72 C73 119.4(9) . . ?
C72 C73 C74 120.1(10) . . ?
C73 C74 C69 120.6(9) . . ?
C76 C75 P5 121.8(6) . . ?
C80 C75 P5 119.3(6) . . ?
C80 C75 C76 118.8(7) . . ?
C77 C76 C75 119.5(8) . . ?
C76 C77 C78 120.4(8) . . ?
C79 C78 C77 120.5(8) . . ?
C78 C79 C80 119.3(8) . . ?
C75 C80 C79 121.4(8) . . ?
O5 C81 N3 122.8(7) . . ?
O5 C81 C82 129.5(8) . . ?
N3 C81 C82 107.7(7) . . ?
C81 C82 P5 127.3(7) . . ?
C83 C82 P5 125.1(6) . . ?
C83 C82 C81 107.1(7) . . ?
C82 C83 P6 124.8(6) . . ?
C82 C83 C84 109.3(6) . . ?
C84 C83 P6 125.7(6) . . ?
O6 C84 N3 125.5(7) . . ?
O6 C84 C83 129.2(7) . . ?
N3 C84 C83 105.3(7) . . ?
C86 C85 N3 122.2(6) . . ?
C86 C85 C90 119.1(7) . . ?
C90 C85 N3 118.7(7) . . ?
C85 C86 C87 121.8(8) . . ?
C88 C87 C86 119.4(9) . . ?
C89 C88 C87 119.2(8) . . ?
C88 C89 C90 121.7(8) . . ?
C89 C90 C85 118.8(8) . . ?
C92 C91 P6 120.8(7) . . ?
C96 C91 P6 120.2(6) . . ?
C96 C91 C92 118.8(8) . . ?
C93 C92 C91 119.8(9) . . ?
C94 C93 C92 120.1(9) . . ?
C95 C94 C93 121.0(9) . . ?
C94 C95 C96 119.0(10) . . ?
C91 C96 C95 121.3(9) . . ?
C98 C97 P6 123.6(7) . . ?
C102 C97 P6 116.9(7) . . ?
C102 C97 C98 119.5(8) . . ?
C97 C98 C99 119.3(9) . . ?
C100 C99 C98 120.4(10) . . ?
C101 C100 C99 120.0(9) . . ?
C100 C101 C102 119.9(10) . . ?
C97 C102 C101 120.9(9) . . ?
C104 C103 P7 121.6(7) . . ?
C108 C103 P7 118.6(7) . . ?
C108 C103 C104 119.7(9) . . ?
C105 C104 C103 121.6(10) . . ?
C104 C105 C106 119.5(12) . . ?
C107 C106 C105 119.7(11) . . ?
C106 C107 C108 120.7(12) . . ?
C103 C108 C107 118.7(12) . . ?
C110 C109 P7 123.2(7) . . ?
C114 C109 P7 116.8(7) . . ?
C114 C109 C110 119.9(9) . . ?
C111 C110 C109 118.6(9) . . ?
C110 C111 C112 121.4(8) . . ?
C113 C112 C111 119.3(10) . . ?
C112 C113 C114 120.1(9) . . ?
C109 C114 C113 120.6(8) . . ?
O7 C115 N4 127.6(6) . . ?
O7 C115 C116 126.7(7) . . ?
N4 C115 C116 105.7(6) . . ?
C115 C116 P7 124.1(6) . . ?
C117 C116 P7 126.7(5) . . ?
C117 C116 C115 109.1(7) . . ?
C116 C117 P8 124.6(6) . . ?
C116 C117 C118 108.0(7) . . ?
C118 C117 P8 127.2(7) . . ?
O8 C118 N4 128.1(7) . . ?
O8 C118 C117 126.5(7) . . ?
N4 C118 C117 105.3(7) . . ?
C120 C119 N4 120.4(7) . . ?
C120 C119 C124 121.5(7) . . ?
C124 C119 N4 118.0(7) . . ?
C119 C120 C121 120.0(9) . . ?
C122 C121 C120 119.4(9) . . ?
C121 C122 C123 120.0(8) . . ?
C122 C123 C124 120.7(8) . . ?
C123 C124 C119 118.3(8) . . ?
C126 C125 P8 123.2(6) . . ?
C130 C125 P8 117.9(6) . . ?
C130 C125 C126 118.8(7) . . ?
C127 C126 C125 119.6(8) . . ?
C128 C127 C126 121.0(8) . . ?
C127 C128 C129 119.1(8) . . ?
C130 C129 C128 120.5(8) . . ?
C129 C130 C125 120.9(8) . . ?
C132 C131 P8 118.2(7) . . ?
C132 C131 C136 119.8(9) . . ?
C136 C131 P8 121.3(7) . . ?
C133 C132 C131 120.1(10) . . ?
C132 C133 C134 119.4(11) . . ?
C135 C134 C133 120.8(10) . . ?
C134 C135 C136 119.6(10) . . ?
C135 C136 C131 120.1(10) . . ?
P9 Ag3 P10 86.83(7) . . ?
P9 Ag3 P11 122.97(7) . . ?
P9 Ag3 P12 131.35(7) . . ?
P11 Ag3 P10 118.50(7) . . ?
P12 Ag3 P10 114.54(8) . . ?
P12 Ag3 P11 86.00(7) . . ?
C137 P9 Ag3 118.1(3) . . ?
C143 P9 Ag3 118.0(3) . . ?
C143 P9 C137 104.0(4) . . ?
C150 P9 Ag3 101.7(3) . . ?
C150 P9 C137 107.5(4) . . ?
C150 P9 C143 106.7(4) . . ?
C151 P10 Ag3 101.3(3) . . ?
C151 P10 C159 103.4(4) . . ?
C151 P10 C165 106.9(4) . . ?
C159 P10 Ag3 116.2(3) . . ?
C165 P10 Ag3 119.6(3) . . ?
C165 P10 C159 107.5(4) . . ?
C171 P11 Ag3 118.6(3) . . ?
C171 P11 C177 106.8(4) . . ?
C171 P11 C184 104.2(4) . . ?
C177 P11 Ag3 120.8(3) . . ?
C184 P11 Ag3 101.7(2) . . ?
C184 P11 C177 101.7(4) . . ?
C185 P12 Ag3 100.8(3) . . ?
C193 P12 Ag3 118.5(3) . . ?
C193 P12 C185 104.0(4) . . ?
C193 P12 C199 108.3(4) . . ?
C199 P12 Ag3 120.7(3) . . ?
C199 P12 C185 101.1(4) . . ?
C152 N5 C149 111.1(7) . . ?
C153 N5 C149 124.6(7) . . ?
C153 N5 C152 122.8(7) . . ?
C183 N6 C186 111.5(6) . . ?
C183 N6 C187 123.3(6) . . ?
C186 N6 C187 125.0(7) . . ?
C138 C137 P9 123.6(7) . . ?
C142 C137 P9 116.4(7) . . ?
C142 C137 C138 120.0(8) . . ?
C137 C138 C139 118.5(9) . . ?
C140 C139 C138 120.6(9) . . ?
C141 C140 C139 120.1(10) . . ?
C142 C141 C140 119.2(10) . . ?
C141 C142 C137 121.5(9) . . ?
C144 C143 P9 120.4(6) . . ?
C148 C143 P9 121.3(7) . . ?
C148 C143 C144 117.9(8) . . ?
C145 C144 C143 121.0(9) . . ?
C144 C145 C146 118.4(10) . . ?
C147 C146 C145 121.3(9) . . ?
C146 C147 C148 120.4(11) . . ?
C143 C148 C147 120.9(10) . . ?
O9 C149 N5 123.3(8) . . ?
O9 C149 C150 131.1(9) . . ?
N5 C149 C150 105.6(8) . . ?
C149 C150 P9 126.1(7) . . ?
C151 C150 P9 125.4(6) . . ?
C151 C150 C149 108.4(8) . . ?
C150 C151 P10 124.2(6) . . ?
C150 C151 C152 110.0(7) . . ?
C152 C151 P10 125.7(6) . . ?
O10 C152 N5 124.1(7) . . ?
O10 C152 C151 131.0(8) . . ?
N5 C152 C151 104.8(7) . . ?
C154 C153 N5 119.0(8) . . ?
C154 C153 C158 119.9(8) . . ?
C158 C153 N5 121.0(8) . . ?
C153 C154 C155 118.9(9) . . ?
C156 C155 C154 120.7(9) . . ?
C157 C156 C155 119.7(8) . . ?
C158 C157 C156 121.2(9) . . ?
C157 C158 C153 119.6(9) . . ?
C160 C159 P10 116.8(6) . . ?
C164 C159 P10 124.0(6) . . ?
C164 C159 C160 119.2(8) . . ?
C159 C160 C161 120.7(9) . . ?
C162 C161 C160 119.2(8) . . ?
C163 C162 C161 120.7(9) . . ?
C162 C163 C164 120.3(9) . . ?
C159 C164 C163 120.0(8) . . ?
C166 C165 P10 120.6(7) . . ?
C166 C165 C170 118.3(8) . . ?
C170 C165 P10 120.7(7) . . ?
C165 C166 C167 120.1(11) . . ?
C168 C167 C166 120.0(11) . . ?
C169 C168 C167 120.5(10) . . ?
C168 C169 C170 119.9(10) . . ?
C169 C170 C165 120.9(9) . . ?
C172 C171 P11 117.5(10) . . ?
C172 C171 C176 120.6(16) . . ?
C176 C171 P11 121.8(13) . . ?
C72B C171 P11 115.7(10) . . ?
C76B C171 P11 124.3(12) . . ?
C76B C171 C72B 116.3(15) . . ?
C171 C172 C173 119.9(18) . . ?
C174 C173 C172 116(2) . . ?
C175 C174 C173 123(2) . . ?
C174 C175 C176 118(3) . . ?
C171 C176 C175 119(2) . . ?
C73B C72B C171 121.5(19) . . ?
C74B C73B C72B 121(2) . . ?
C73B C74B C75B 119(2) . . ?
C76B C75B C74B 117(3) . . ?
C75B C76B C171 123(2) . . ?
C178 C177 P11 123.9(7) . . ?
C178 C177 C182 118.7(8) . . ?
C182 C177 P11 117.4(6) . . ?
C177 C178 C179 120.1(9) . . ?
C180 C179 C178 120.3(8) . . ?
C179 C180 C181 120.7(9) . . ?
C182 C181 C180 119.0(9) . . ?
C181 C182 C177 121.2(8) . . ?
O11 C183 N6 126.2(7) . . ?
O11 C183 C184 127.6(8) . . ?
N6 C183 C184 106.2(6) . . ?
C183 C184 P11 126.6(6) . . ?
C185 C184 P11 124.0(6) . . ?
C185 C184 C183 109.4(7) . . ?
C184 C185 P12 125.3(6) . . ?
C184 C185 C186 107.8(7) . . ?
C186 C185 P12 126.8(6) . . ?
O12 C186 N6 126.9(8) . . ?
O12 C186 C185 128.0(8) . . ?
N6 C186 C185 105.0(7) . . ?
C188 C187 N6 119.1(7) . . ?
C188 C187 C192 121.9(7) . . ?
C192 C187 N6 118.8(8) . . ?
C187 C188 C189 118.8(8) . . ?
C190 C189 C188 119.8(10) . . ?
C189 C190 C191 120.9(8) . . ?
C192 C191 C190 119.3(9) . . ?
C187 C192 C191 119.4(9) . . ?
C194 C193 P12 115.7(6) . . ?
C198 C193 P12 124.5(7) . . ?
C198 C193 C194 119.7(8) . . ?
C195 C194 C193 119.8(8) . . ?
C196 C195 C194 119.4(9) . . ?
C197 C196 C195 121.7(10) . . ?
C196 C197 C198 119.5(8) . . ?
C193 C198 C197 119.7(8) . . ?
C200 C199 P12 116.4(6) . . ?
C204 C199 P12 123.8(7) . . ?
C204 C199 C200 119.8(8) . . ?
C201 C200 C199 119.9(9) . . ?
C200 C201 C202 120.7(11) . . ?
C201 C202 C203 119.1(10) . . ?
C204 C203 C202 120.9(10) . . ?
C199 C204 C203 119.5(9) . . ?
C207 C206 C205 114.5(14) . . ?
C211 C206 C205 125.3(15) . . ?
C211 C206 C207 120.1(15) . . ?
C208 C207 C206 116.4(13) . . ?
C207 C208 C209 125.8(14) . . ?
C210 C209 C208 115.8(15) . . ?
C211 C210 C209 120.1(16) . . ?
C210 C211 C206 121.7(15) . . ?
C214 C213 C212 116.7(16) . . ?
C218 C213 C212 121.8(18) . . ?
C218 C213 C214 121.2(16) . . ?
C213 C214 C215 117.3(14) . . ?
C216 C215 C214 120.7(14) . . ?
C215 C216 C217 122.3(15) . . ?
C216 C217 C218 114.0(15) . . ?
C213 C218 C217 124.4(18) . . ?
C221 C220 C219 113(2) . . ?
C225 C220 C219 126(2) . . ?
C225 C220 C221 121(2) . . ?
C222 C221 C220 117(2) . . ?
C221 C222 C223 126(2) . . ?
C224 C223 C222 116.0(18) . . ?
C223 C224 C225 120.8(19) . . ?
C220 C225 C224 120(2) . . ?
C25B C20B C19B 108(3) . . ?
C25B C20B C21B 120.0 . . ?
C21B C20B C19B 132(3) . . ?
C20B C25B C24B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT201_wyx038-red          
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          5 Report
RESPONSE: Disordered atoms were refined isotropically
;
####################################################################### 
# 
# 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_wyx197a
_database_code_depnum_ccdc_archive 'CCDC 1847923'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H50 Ag N2 O4 P4, N O3, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C69.50 H53 Ag Cl3 N3 O7 P4'
_chemical_formula_weight         1380.25
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   17.7091(4)
_cell_length_b                   11.3716(2)
_cell_length_c                   31.5245(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.761(2)
_cell_angle_gamma                90
_cell_volume                     6334.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    53292
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      63.37
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.138
_exptl_absorpt_correction_T_max  0.3896
_exptl_absorpt_correction_T_min  0.1516
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2820
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 11 8 0.1757
-10 6 -7 0.2289
-26 -30 -13 0.1971
-3 -4 -30 0.1491
7 -4 30 0.1149

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30458
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        62.639
_diffrn_reflns_theta_max         62.639
_diffrn_reflns_theta_min         2.500
_diffrn_ambient_temperature      150.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Cu Genix 3D'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Cu
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                14990
_reflns_number_total             16123
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.005(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1575
_refine_ls_number_reflns         16123
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0804P)²+10.8622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1273
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.005(7)
 -0.005(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Others
 Fixed Sof: O13A(0.5) O14A(0.5) O13B(0.5) O14B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C137(H13A,H13B), C138(H13C,H13D), C139(H13E,H13F)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55),
 C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68), C70(H70), C71(H71), C72(H72), C73(H73),
 C74(H74), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C86(H86), C87(H87),
  C88(H88), C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C95(H95),
 C96(H96), C98(H98), C99(H99), C100(H100), C101(H101), C102(H102), C104(H104),
 C105(H105), C106(H106), C107(H107), C108(H108), C110(H110), C111(H111),
 C112(H112), C113(H113), C114(H114), C120(H120), C121(H121), C122(H122),
 C123(H123), C124(H124), C126(H126), C127(H127), C128(H128), C129(H129),
 C130(H130), C132(H132), C133(H133), C134(H134), C135(H135), C136(H136)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.00185(3) 0.32651(5) 0.32297(2) 0.03125(16) Uani 1 1 d . . . . .
P1 P -0.12116(13) 0.43003(18) 0.29956(8) 0.0313(5) Uani 1 1 d . . . . .
P2 P -0.08065(13) 0.14461(17) 0.33381(8) 0.0285(5) Uani 1 1 d . . . . .
P3 P 0.11227(13) 0.33748(18) 0.28015(7) 0.0290(5) Uani 1 1 d . . . . .
P4 P 0.08322(14) 0.3800(2) 0.38617(8) 0.0339(5) Uani 1 1 d . . . . .
O1 O -0.3085(4) 0.4090(5) 0.2834(2) 0.0411(17) Uani 1 1 d . . . . .
O2 O -0.2562(4) 0.0316(5) 0.3251(2) 0.0388(16) Uani 1 1 d . . . . .
O3 O 0.2899(4) 0.4324(5) 0.2786(2) 0.0374(15) Uani 1 1 d . . . . .
O4 O 0.2650(4) 0.4382(6) 0.4217(2) 0.0441(17) Uani 1 1 d . . . . .
N1 N -0.3042(4) 0.2118(6) 0.3016(2) 0.0286(16) Uani 1 1 d . . . . .
N2 N 0.2999(4) 0.4421(6) 0.3518(2) 0.0333(18) Uani 1 1 d . . . . .
C1 C -0.1323(5) 0.4761(7) 0.2444(3) 0.033(2) Uani 1 1 d . . . . .
C2 C -0.1914(6) 0.5492(8) 0.2282(4) 0.044(3) Uani 1 1 d . . . . .
H2 H -0.2287 0.5758 0.2463 0.053 Uiso 1 1 calc R . . . .
C3 C -0.1950(7) 0.5820(9) 0.1862(4) 0.051(3) Uani 1 1 d . . . . .
H3 H -0.2351 0.6311 0.1753 0.061 Uiso 1 1 calc R . . . .
C4 C -0.1404(7) 0.5443(10) 0.1594(4) 0.053(3) Uani 1 1 d . . . . .
H4 H -0.1424 0.5695 0.1306 0.063 Uiso 1 1 calc R . . . .
C5 C -0.0829(7) 0.4694(10) 0.1749(4) 0.052(3) Uani 1 1 d . . . . .
H5 H -0.0462 0.4412 0.1567 0.063 Uiso 1 1 calc R . . . .
C6 C -0.0799(6) 0.4367(9) 0.2172(3) 0.041(2) Uani 1 1 d . . . . .
H6 H -0.0407 0.3856 0.2279 0.049 Uiso 1 1 calc R . . . .
C7 C -0.1638(5) 0.5428(7) 0.3304(3) 0.033(2) Uani 1 1 d . . . . .
C8 C -0.1949(7) 0.5148(9) 0.3683(4) 0.050(3) Uani 1 1 d . . . . .
H8 H -0.1955 0.4354 0.3776 0.060 Uiso 1 1 calc R . . . .
C9 C -0.2252(7) 0.6017(10) 0.3926(5) 0.063(4) Uani 1 1 d . . . . .
H9 H -0.2464 0.5813 0.4185 0.076 Uiso 1 1 calc R . . . .
C10 C -0.2252(7) 0.7176(10) 0.3799(5) 0.064(4) Uani 1 1 d . . . . .
H10 H -0.2475 0.7759 0.3967 0.077 Uiso 1 1 calc R . . . .
C11 C -0.1938(7) 0.7483(9) 0.3439(4) 0.055(3) Uani 1 1 d . . . . .
H11 H -0.1938 0.8284 0.3354 0.066 Uiso 1 1 calc R . . . .
C12 C -0.1608(7) 0.6617(8) 0.3186(4) 0.047(3) Uani 1 1 d . . . . .
H12 H -0.1368 0.6840 0.2938 0.057 Uiso 1 1 calc R . . . .
C13 C -0.2737(6) 0.3226(7) 0.2940(3) 0.035(2) Uani 1 1 d . . . . .
C14 C -0.1893(6) 0.3104(7) 0.3034(3) 0.033(2) Uani 1 1 d . . . . .
C15 C -0.1744(6) 0.2011(7) 0.3151(3) 0.031(2) Uani 1 1 d . . . . .
C16 C -0.2480(5) 0.1324(7) 0.3153(3) 0.032(2) Uani 1 1 d . . . . .
C17 C -0.3824(6) 0.1834(7) 0.2942(3) 0.034(2) Uani 1 1 d . . . . .
C18 C -0.4190(6) 0.1195(9) 0.3238(4) 0.047(3) Uani 1 1 d . . . . .
H18 H -0.3935 0.0978 0.3501 0.056 Uiso 1 1 calc R . . . .
C19 C -0.4934(8) 0.0879(12) 0.3146(5) 0.069(4) Uani 1 1 d . . . . .
H19 H -0.5187 0.0417 0.3343 0.082 Uiso 1 1 calc R . . . .
C20 C -0.5312(8) 0.1220(11) 0.2774(5) 0.068(4) Uani 1 1 d . . . . .
H20 H -0.5827 0.1006 0.2717 0.081 Uiso 1 1 calc R . . . .
C21 C -0.4953(7) 0.1865(10) 0.2487(4) 0.058(3) Uani 1 1 d . . . . .
H21 H -0.5223 0.2122 0.2233 0.069 Uiso 1 1 calc R . . . .
C22 C -0.4189(6) 0.2155(9) 0.2561(4) 0.045(3) Uani 1 1 d . . . . .
H22 H -0.3928 0.2564 0.2353 0.054 Uiso 1 1 calc R . . . .
C23 C -0.0709(5) 0.0084(7) 0.3042(3) 0.032(2) Uani 1 1 d . . . . .
C24 C -0.0124(6) -0.0699(7) 0.3173(4) 0.036(2) Uani 1 1 d . . . . .
H24 H 0.0176 -0.0554 0.3429 0.043 Uiso 1 1 calc R . . . .
C25 C 0.0014(6) -0.1679(8) 0.2931(4) 0.042(3) Uani 1 1 d . . . . .
H25 H 0.0403 -0.2214 0.3024 0.050 Uiso 1 1 calc R . . . .
C26 C -0.0412(6) -0.1886(8) 0.2552(4) 0.044(3) Uani 1 1 d . . . . .
H26 H -0.0311 -0.2553 0.2383 0.053 Uiso 1 1 calc R . . . .
C27 C -0.0983(7) -0.1117(9) 0.2423(3) 0.046(3) Uani 1 1 d . . . . .
H27 H -0.1280 -0.1256 0.2166 0.055 Uiso 1 1 calc R . . . .
C28 C -0.1123(6) -0.0146(8) 0.2667(3) 0.040(2) Uani 1 1 d . . . . .
H28 H -0.1517 0.0379 0.2574 0.048 Uiso 1 1 calc R . . . .
C29 C -0.0989(6) 0.1046(7) 0.3882(3) 0.034(2) Uani 1 1 d . . . . .
C30 C -0.1082(7) -0.0088(9) 0.4024(3) 0.048(3) Uani 1 1 d . . . . .
H30 H -0.1023 -0.0731 0.3836 0.058 Uiso 1 1 calc R . . . .
C31 C -0.1263(8) -0.0297(10) 0.4438(4) 0.058(3) Uani 1 1 d . . . . .
H31 H -0.1304 -0.1083 0.4536 0.070 Uiso 1 1 calc R . . . .
C32 C -0.1382(8) 0.0614(12) 0.4707(4) 0.068(4) Uani 1 1 d . . . . .
H32 H -0.1520 0.0468 0.4988 0.082 Uiso 1 1 calc R . . . .
C33 C -0.1297(12) 0.1761(14) 0.4563(4) 0.098(6) Uani 1 1 d . . . . .
H33 H -0.1381 0.2407 0.4746 0.117 Uiso 1 1 calc R . . . .
C34 C -0.1095(9) 0.1952(10) 0.4161(4) 0.074(4) Uani 1 1 d . . . . .
H34 H -0.1025 0.2738 0.4069 0.089 Uiso 1 1 calc R . . . .
C35 C 0.1182(5) 0.4364(8) 0.2349(3) 0.032(2) Uani 1 1 d . . . . .
C36 C 0.1143(6) 0.5577(8) 0.2420(3) 0.037(2) Uani 1 1 d . . . . .
H36 H 0.1119 0.5874 0.2701 0.045 Uiso 1 1 calc R . . . .
C37 C 0.1140(6) 0.6345(9) 0.2076(4) 0.045(3) Uani 1 1 d . . . . .
H37 H 0.1115 0.7170 0.2121 0.054 Uiso 1 1 calc R . . . .
C38 C 0.1173(6) 0.5904(9) 0.1664(4) 0.043(2) Uani 1 1 d . . . . .
H38 H 0.1170 0.6430 0.1430 0.051 Uiso 1 1 calc R . . . .
C39 C 0.1208(6) 0.4728(9) 0.1597(3) 0.044(2) Uani 1 1 d . . . . .
H39 H 0.1234 0.4437 0.1316 0.053 Uiso 1 1 calc R . . . .
C40 C 0.1205(6) 0.3944(8) 0.1936(3) 0.037(2) Uani 1 1 d . . . . .
H40 H 0.1219 0.3121 0.1885 0.045 Uiso 1 1 calc R . . . .
C41 C 0.1589(5) 0.2028(7) 0.2657(3) 0.0265(18) Uani 1 1 d . . . . .
C42 C 0.1305(6) 0.0959(8) 0.2803(3) 0.038(2) Uani 1 1 d . . . . .
H42 H 0.0861 0.0958 0.2957 0.046 Uiso 1 1 calc R . . . .
C43 C 0.1663(7) -0.0091(8) 0.2726(4) 0.045(3) Uani 1 1 d . . . . .
H43 H 0.1471 -0.0804 0.2832 0.054 Uiso 1 1 calc R . . . .
C44 C 0.2287(6) -0.0112(9) 0.2499(3) 0.044(3) Uani 1 1 d . . . . .
H44 H 0.2527 -0.0839 0.2445 0.053 Uiso 1 1 calc R . . . .
C45 C 0.2578(6) 0.0931(9) 0.2344(3) 0.041(2) Uani 1 1 d . . . . .
H45 H 0.3013 0.0911 0.2183 0.049 Uiso 1 1 calc R . . . .
C46 C 0.2237(6) 0.1995(8) 0.2425(3) 0.035(2) Uani 1 1 d . . . . .
H46 H 0.2442 0.2705 0.2323 0.042 Uiso 1 1 calc R . . . .
C47 C 0.2625(5) 0.4246(7) 0.3121(3) 0.031(2) Uani 1 1 d . . . . .
C48 C 0.1822(6) 0.3924(7) 0.3201(3) 0.032(2) Uani 1 1 d . . . . .
C49 C 0.1740(5) 0.4034(8) 0.3621(3) 0.033(2) Uani 1 1 d . . . . .
C50 C 0.2498(6) 0.4322(7) 0.3840(3) 0.034(2) Uani 1 1 d . . . . .
C51 C 0.3778(6) 0.4776(8) 0.3576(3) 0.039(2) Uani 1 1 d . . . . .
C52 C 0.4321(7) 0.4149(10) 0.3365(4) 0.050(3) Uani 1 1 d . . . . .
H52 H 0.4181 0.3478 0.3198 0.061 Uiso 1 1 calc R . . . .
C53 C 0.5067(7) 0.4527(12) 0.3405(4) 0.063(3) Uani 1 1 d . . . . .
H53 H 0.5442 0.4117 0.3262 0.076 Uiso 1 1 calc R . . . .
C54 C 0.5269(7) 0.5498(13) 0.3653(4) 0.066(4) Uani 1 1 d . . . . .
H54 H 0.5781 0.5752 0.3680 0.079 Uiso 1 1 calc R . . . .
C55 C 0.4729(7) 0.6088(11) 0.3858(4) 0.054(3) Uani 1 1 d . . . . .
H55 H 0.4872 0.6745 0.4031 0.065 Uiso 1 1 calc R . . . .
C56 C 0.3971(6) 0.5747(9) 0.3818(3) 0.044(2) Uani 1 1 d . . . . .
H56 H 0.3597 0.6177 0.3956 0.053 Uiso 1 1 calc R . . . .
C57 C 0.0674(6) 0.5077(8) 0.4184(3) 0.038(2) Uani 1 1 d . . . . .
C58 C 0.1139(8) 0.5489(14) 0.4514(5) 0.082(5) Uani 1 1 d . . . . .
H58 H 0.1608 0.5103 0.4579 0.098 Uiso 1 1 calc R . . . .
C59 C 0.0955(9) 0.6442(13) 0.4757(5) 0.086(5) Uani 1 1 d . . . . .
H59 H 0.1276 0.6666 0.4996 0.103 Uiso 1 1 calc R . . . .
C60 C 0.0319(9) 0.7055(12) 0.4652(5) 0.082(5) Uani 1 1 d . . . . .
H60 H 0.0205 0.7746 0.4805 0.098 Uiso 1 1 calc R . . . .
C61 C -0.0159(10) 0.6673(16) 0.4325(6) 0.123(9) Uani 1 1 d . . . . .
H61 H -0.0624 0.7073 0.4263 0.148 Uiso 1 1 calc R . . . .
C62 C 0.0020(8) 0.5714(12) 0.4081(5) 0.080(5) Uani 1 1 d . . . . .
H62 H -0.0306 0.5492 0.3843 0.096 Uiso 1 1 calc R . . . .
C63 C 0.1017(6) 0.2562(9) 0.4221(3) 0.039(2) Uani 1 1 d . . . . .
C64 C 0.1338(7) 0.1554(9) 0.4065(4) 0.046(3) Uani 1 1 d . . . . .
H64 H 0.1526 0.1560 0.3790 0.056 Uiso 1 1 calc R . . . .
C65 C 0.1392(7) 0.0526(9) 0.4308(4) 0.054(3) Uani 1 1 d . . . . .
H65 H 0.1619 -0.0158 0.4200 0.065 Uiso 1 1 calc R . . . .
C66 C 0.1117(8) 0.0513(10) 0.4699(4) 0.064(4) Uani 1 1 d . . . . .
H66 H 0.1170 -0.0172 0.4871 0.077 Uiso 1 1 calc R . . . .
C67 C 0.0765(10) 0.1479(13) 0.4846(5) 0.090(6) Uani 1 1 d . . . . .
H67 H 0.0547 0.1448 0.5113 0.108 Uiso 1 1 calc R . . . .
C68 C 0.0721(9) 0.2516(12) 0.4609(4) 0.075(4) Uani 1 1 d . . . . .
H68 H 0.0485 0.3191 0.4719 0.090 Uiso 1 1 calc R . . . .
Ag2 Ag 0.47689(3) 0.02516(5) 0.61174(2) 0.02941(16) Uani 1 1 d . . . . .
P5 P 0.39308(13) -0.15196(17) 0.60224(7) 0.0273(5) Uani 1 1 d . . . . .
P6 P 0.36223(13) 0.13710(18) 0.63180(7) 0.0295(5) Uani 1 1 d . . . . .
P7 P 0.54462(14) 0.07991(18) 0.54726(7) 0.0296(5) Uani 1 1 d . . . . .
P8 P 0.60118(13) 0.05089(18) 0.65297(7) 0.0275(5) Uani 1 1 d . . . . .
O5 O 0.2165(4) -0.2580(5) 0.6059(2) 0.0399(16) Uani 1 1 d . . . . .
O6 O 0.1739(4) 0.1241(5) 0.6430(2) 0.0442(17) Uani 1 1 d . . . . .
O7 O 0.7032(4) 0.2067(6) 0.5121(2) 0.0403(16) Uani 1 1 d . . . . .
O8 O 0.7767(4) 0.1570(5) 0.6525(2) 0.0353(15) Uani 1 1 d . . . . .
N3 N 0.1739(4) -0.0732(6) 0.6249(3) 0.0335(18) Uani 1 1 d . . . . .
N4 N 0.7622(4) 0.1889(6) 0.5799(2) 0.0306(17) Uani 1 1 d . . . . .
C69 C 0.3622(5) -0.1882(8) 0.5470(3) 0.031(2) Uani 1 1 d . . . . .
C70 C 0.3509(8) -0.0926(9) 0.5200(4) 0.055(3) Uani 1 1 d . . . . .
H70 H 0.3644 -0.0160 0.5299 0.066 Uiso 1 1 calc R . . . .
C71 C 0.3202(8) -0.1077(11) 0.4791(4) 0.065(4) Uani 1 1 d . . . . .
H71 H 0.3125 -0.0420 0.4607 0.078 Uiso 1 1 calc R . . . .
C72 C 0.3007(8) -0.2190(13) 0.4651(4) 0.068(4) Uani 1 1 d . . . . .
H72 H 0.2774 -0.2298 0.4374 0.081 Uiso 1 1 calc R . . . .
C73 C 0.3150(7) -0.3144(11) 0.4910(4) 0.057(3) Uani 1 1 d . . . . .
H73 H 0.3039 -0.3913 0.4806 0.068 Uiso 1 1 calc R . . . .
C74 C 0.3457(6) -0.2993(9) 0.5326(3) 0.045(3) Uani 1 1 d . . . . .
H74 H 0.3550 -0.3654 0.5507 0.054 Uiso 1 1 calc R . . . .
C75 C 0.4058(5) -0.2888(7) 0.6310(3) 0.029(2) Uani 1 1 d . . . . .
C76 C 0.4648(6) -0.3610(8) 0.6199(3) 0.034(2) Uani 1 1 d . . . . .
H76 H 0.4928 -0.3417 0.5962 0.041 Uiso 1 1 calc R . . . .
C77 C 0.4829(6) -0.4628(8) 0.6439(4) 0.040(2) Uani 1 1 d . . . . .
H77 H 0.5212 -0.5147 0.6355 0.048 Uiso 1 1 calc R . . . .
C78 C 0.4448(6) -0.4869(8) 0.6797(3) 0.039(2) Uani 1 1 d . . . . .
H78 H 0.4589 -0.5531 0.6968 0.047 Uiso 1 1 calc R . . . .
C79 C 0.3863(6) -0.4151(8) 0.6907(3) 0.038(2) Uani 1 1 d . . . . .
H79 H 0.3587 -0.4331 0.7147 0.046 Uiso 1 1 calc R . . . .
C80 C 0.3683(6) -0.3166(8) 0.6663(3) 0.036(2) Uani 1 1 d . . . . .
H80 H 0.3286 -0.2666 0.6743 0.043 Uiso 1 1 calc R . . . .
C81 C 0.2275(5) -0.1565(7) 0.6146(3) 0.032(2) Uani 1 1 d . . . . .
C82 C 0.3028(5) -0.0920(7) 0.6178(3) 0.0279(19) Uani 1 1 d . . . . .
C83 C 0.2915(5) 0.0212(7) 0.6286(3) 0.0275(19) Uani 1 1 d . . . . .
C84 C 0.2078(6) 0.0360(8) 0.6333(3) 0.035(2) Uani 1 1 d . . . . .
C85 C 0.0949(6) -0.0996(8) 0.6270(3) 0.036(2) Uani 1 1 d . . . . .
C86 C 0.0561(7) -0.1571(11) 0.5936(4) 0.057(3) Uani 1 1 d . . . . .
H86 H 0.0810 -0.1779 0.5689 0.068 Uiso 1 1 calc R . . . .
C87 C -0.0189(7) -0.1838(13) 0.5967(5) 0.070(4) Uani 1 1 d . . . . .
H87 H -0.0463 -0.2224 0.5738 0.084 Uiso 1 1 calc R . . . .
C88 C -0.0545(7) -0.1550(12) 0.6325(5) 0.065(4) Uani 1 1 d . . . . .
H88 H -0.1066 -0.1733 0.6341 0.078 Uiso 1 1 calc R . . . .
C89 C -0.0162(7) -0.1001(11) 0.6663(4) 0.057(3) Uani 1 1 d . . . . .
H89 H -0.0413 -0.0811 0.6912 0.069 Uiso 1 1 calc R . . . .
C90 C 0.0595(6) -0.0729(9) 0.6637(3) 0.044(2) Uani 1 1 d . . . . .
H90 H 0.0871 -0.0361 0.6870 0.052 Uiso 1 1 calc R . . . .
C91 C 0.3600(5) 0.1906(7) 0.6859(3) 0.031(2) Uani 1 1 d . . . . .
C92 C 0.3033(6) 0.2624(7) 0.7006(3) 0.034(2) Uani 1 1 d . . . . .
H92 H 0.2609 0.2824 0.6820 0.041 Uiso 1 1 calc R . . . .
C93 C 0.3079(6) 0.3048(8) 0.7419(3) 0.039(2) Uani 1 1 d . . . . .
H93 H 0.2691 0.3541 0.7514 0.046 Uiso 1 1 calc R . . . .
C94 C 0.3691(6) 0.2751(9) 0.7693(4) 0.046(3) Uani 1 1 d . . . . .
H94 H 0.3729 0.3054 0.7975 0.055 Uiso 1 1 calc R . . . .
C95 C 0.4250(6) 0.2013(9) 0.7557(3) 0.044(2) Uani 1 1 d . . . . .
H95 H 0.4665 0.1798 0.7747 0.053 Uiso 1 1 calc R . . . .
C96 C 0.4203(6) 0.1585(8) 0.7141(3) 0.039(2) Uani 1 1 d . . . . .
H96 H 0.4584 0.1073 0.7050 0.047 Uiso 1 1 calc R . . . .
C97 C 0.3146(6) 0.2477(8) 0.5974(3) 0.040(2) Uani 1 1 d . . . . .
C98 C 0.2841(9) 0.2145(10) 0.5577(4) 0.063(4) Uani 1 1 d . . . . .
H98 H 0.2868 0.1345 0.5493 0.076 Uiso 1 1 calc R . . . .
C99 C 0.2499(10) 0.2951(12) 0.5304(5) 0.087(5) Uani 1 1 d . . . . .
H99 H 0.2307 0.2714 0.5029 0.104 Uiso 1 1 calc R . . . .
C100 C 0.2435(8) 0.4119(10) 0.5431(5) 0.069(4) Uani 1 1 d . . . . .
H100 H 0.2185 0.4678 0.5248 0.083 Uiso 1 1 calc R . . . .
C101 C 0.2734(7) 0.4445(9) 0.5819(4) 0.057(3) Uani 1 1 d . . . . .
H101 H 0.2687 0.5241 0.5905 0.068 Uiso 1 1 calc R . . . .
C102 C 0.3109(6) 0.3654(8) 0.6094(3) 0.040(2) Uani 1 1 d . . . . .
H102 H 0.3335 0.3910 0.6360 0.048 Uiso 1 1 calc R . . . .
C103 C 0.5722(6) -0.0294(7) 0.5102(3) 0.034(2) Uani 1 1 d . . . . .
C104 C 0.6055(6) -0.0034(8) 0.4724(3) 0.039(2) Uani 1 1 d . . . . .
H104 H 0.6149 0.0762 0.4654 0.047 Uiso 1 1 calc R . . . .
C105 C 0.6252(7) -0.0929(9) 0.4450(3) 0.047(3) Uani 1 1 d . . . . .
H105 H 0.6474 -0.0736 0.4192 0.057 Uiso 1 1 calc R . . . .
C106 C 0.6127(7) -0.2084(9) 0.4548(4) 0.048(3) Uani 1 1 d . . . . .
H106 H 0.6261 -0.2687 0.4358 0.058 Uiso 1 1 calc R . . . .
C107 C 0.5807(6) -0.2372(8) 0.4924(4) 0.046(3) Uani 1 1 d . . . . .
H107 H 0.5731 -0.3173 0.4996 0.056 Uiso 1 1 calc R . . . .
C108 C 0.5596(6) -0.1481(8) 0.5197(3) 0.038(2) Uani 1 1 d . . . . .
H108 H 0.5364 -0.1680 0.5451 0.046 Uiso 1 1 calc R . . . .
C109 C 0.5051(6) 0.2028(8) 0.5164(3) 0.035(2) Uani 1 1 d . . . . .
C110 C 0.5096(6) 0.3149(7) 0.5337(3) 0.036(2) Uani 1 1 d . . . . .
H110 H 0.5384 0.3277 0.5598 0.043 Uiso 1 1 calc R . . . .
C111 C 0.4720(7) 0.4089(9) 0.5132(4) 0.051(3) Uani 1 1 d . . . . .
H111 H 0.4768 0.4861 0.5246 0.061 Uiso 1 1 calc R . . . .
C112 C 0.4277(7) 0.3889(10) 0.4763(4) 0.057(3) Uani 1 1 d . . . . .
H112 H 0.4007 0.4518 0.4625 0.068 Uiso 1 1 calc R . . . .
C113 C 0.4228(8) 0.2748(11) 0.4592(4) 0.061(3) Uani 1 1 d . . . . .
H113 H 0.3932 0.2619 0.4334 0.074 Uiso 1 1 calc R . . . .
C114 C 0.4599(7) 0.1813(9) 0.4790(3) 0.051(3) Uani 1 1 d . . . . .
H114 H 0.4549 0.1041 0.4677 0.061 Uiso 1 1 calc R . . . .
C115 C 0.6996(6) 0.1814(7) 0.5491(3) 0.033(2) Uani 1 1 d . . . . .
C116 C 0.6349(5) 0.1301(7) 0.5712(3) 0.030(2) Uani 1 1 d . . . . .
C117 C 0.6568(5) 0.1159(7) 0.6131(3) 0.029(2) Uani 1 1 d . . . . .
C118 C 0.7372(6) 0.1559(7) 0.6192(3) 0.032(2) Uani 1 1 d . . . . .
C119 C 0.8354(5) 0.2351(8) 0.5735(3) 0.036(2) Uani 1 1 d . . . . .
C120 C 0.8438(6) 0.3378(8) 0.5502(3) 0.040(2) Uani 1 1 d . . . . .
H120 H 0.8008 0.3767 0.5373 0.047 Uiso 1 1 calc R . . . .
C121 C 0.9152(7) 0.3820(11) 0.5462(4) 0.058(3) Uani 1 1 d . . . . .
H121 H 0.9217 0.4522 0.5305 0.069 Uiso 1 1 calc R . . . .
C122 C 0.9789(7) 0.3231(12) 0.5652(4) 0.062(3) Uani 1 1 d . . . . .
H122 H 1.0282 0.3540 0.5623 0.075 Uiso 1 1 calc R . . . .
C123 C 0.9702(6) 0.2229(12) 0.5876(4) 0.055(3) Uani 1 1 d . . . . .
H123 H 1.0134 0.1850 0.6008 0.066 Uiso 1 1 calc R . . . .
C124 C 0.8984(6) 0.1748(9) 0.5913(3) 0.043(2) Uani 1 1 d . . . . .
H124 H 0.8925 0.1023 0.6057 0.052 Uiso 1 1 calc R . . . .
C125 C 0.6169(5) 0.1501(7) 0.6983(3) 0.029(2) Uani 1 1 d . . . . .
C126 C 0.6121(5) 0.2714(7) 0.6913(3) 0.033(2) Uani 1 1 d . . . . .
H126 H 0.6043 0.3012 0.6632 0.040 Uiso 1 1 calc R . . . .
C127 C 0.6186(6) 0.3481(8) 0.7255(3) 0.043(3) Uani 1 1 d . . . . .
H127 H 0.6143 0.4304 0.7209 0.051 Uiso 1 1 calc R . . . .
C128 C 0.6315(6) 0.3052(8) 0.7665(3) 0.041(2) Uani 1 1 d . . . . .
H128 H 0.6385 0.3586 0.7896 0.049 Uiso 1 1 calc R . . . .
C129 C 0.6342(6) 0.1867(8) 0.7739(3) 0.040(2) Uani 1 1 d . . . . .
H129 H 0.6402 0.1578 0.8022 0.048 Uiso 1 1 calc R . . . .
C130 C 0.6282(6) 0.1075(8) 0.7394(3) 0.036(2) Uani 1 1 d . . . . .
H130 H 0.6318 0.0252 0.7443 0.043 Uiso 1 1 calc R . . . .
C131 C 0.6565(5) -0.0814(7) 0.6653(3) 0.030(2) Uani 1 1 d . . . . .
C132 C 0.6264(6) -0.1865(8) 0.6494(3) 0.036(2) Uani 1 1 d . . . . .
H132 H 0.5778 -0.1872 0.6347 0.043 Uiso 1 1 calc R . . . .
C133 C 0.6666(6) -0.2896(8) 0.6548(3) 0.042(2) Uani 1 1 d . . . . .
H133 H 0.6460 -0.3607 0.6432 0.050 Uiso 1 1 calc R . . . .
C134 C 0.7362(6) -0.2906(8) 0.6767(3) 0.042(2) Uani 1 1 d . . . . .
H134 H 0.7637 -0.3620 0.6804 0.051 Uiso 1 1 calc R . . . .
C135 C 0.7660(6) -0.1862(8) 0.6934(3) 0.041(2) Uani 1 1 d . . . . .
H135 H 0.8139 -0.1868 0.7088 0.049 Uiso 1 1 calc R . . . .
C136 C 0.7270(5) -0.0814(8) 0.6880(3) 0.033(2) Uani 1 1 d . . . . .
H136 H 0.7478 -0.0103 0.6995 0.039 Uiso 1 1 calc R . . . .
N5 N 0.6590(6) 0.4858(7) 0.5830(3) 0.049(2) Uani 1 1 d . . . . .
O9 O 0.6437(5) 0.3956(7) 0.6035(3) 0.062(2) Uani 1 1 d . . . . .
O10 O 0.6098(4) 0.5566(6) 0.5705(2) 0.0489(18) Uani 1 1 d . . . . .
O11 O 0.7277(5) 0.5080(8) 0.5809(4) 0.078(3) Uani 1 1 d . . . . .
N6 N 0.1816(5) -0.2697(7) 0.3551(3) 0.045(2) Uani 1 1 d . . . . .
O12 O 0.1631(5) -0.1691(6) 0.3646(3) 0.065(2) Uani 1 1 d . . . . .
O13A O 0.2424(12) -0.3093(16) 0.3626(6) 0.069(5) Uiso 0.5 1 d . . P A 1
O14A O 0.1253(10) -0.3387(13) 0.3403(5) 0.056(4) Uiso 0.5 1 d . . P A 1
O13B O 0.2127(11) -0.3362(15) 0.3821(6) 0.063(4) Uiso 0.5 1 d . . P A 2
O14B O 0.1742(12) -0.3068(16) 0.3181(6) 0.072(5) Uiso 0.5 1 d . . P A 2
Cl1 Cl 0.7696(2) 0.8932(2) 0.56190(11) 0.0660(8) Uani 1 1 d . . . . .
Cl2 Cl 0.8174(2) 0.6955(3) 0.51142(11) 0.0747(10) Uani 1 1 d . . . . .
C137 C 0.7644(8) 0.7413(10) 0.5533(4) 0.060(3) Uani 1 1 d . . . . .
H13A H 0.7829 0.7001 0.5796 0.072 Uiso 1 1 calc R . . . .
H13B H 0.7108 0.7187 0.5470 0.072 Uiso 1 1 calc R . . . .
Cl3 Cl 0.6619(3) 0.4681(3) 0.47204(12) 0.0835(11) Uani 1 1 d . . . . .
Cl4 Cl 0.6785(3) 0.2878(4) 0.40767(12) 0.0893(13) Uani 1 1 d . . . . .
C138 C 0.6175(8) 0.3569(12) 0.4429(4) 0.067(4) Uani 1 1 d . . . . .
H13C H 0.5730 0.3895 0.4263 0.081 Uiso 1 1 calc R . . . .
H13D H 0.5991 0.2972 0.4626 0.081 Uiso 1 1 calc R . . . .
Cl5 Cl 0.4013(3) -0.0945(4) 0.38334(17) 0.1184(18) Uani 1 1 d . . . . .
Cl6 Cl 0.3157(2) 0.1166(4) 0.35855(16) 0.0973(13) Uani 1 1 d . . . . .
C139 C 0.3285(9) -0.0522(18) 0.3529(5) 0.109(7) Uani 1 1 d . . . . .
H13E H 0.2825 -0.0933 0.3612 0.131 Uiso 1 1 calc R . . . .
H13F H 0.3364 -0.0722 0.3229 0.131 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P1 2.488(2) . ?
Ag1 P2 2.531(2) . ?
Ag1 P3 2.506(2) . ?
Ag1 P4 2.493(3) . ?
P1 C1 1.816(10) . ?
P1 C7 1.804(9) . ?
P1 C14 1.828(9) . ?
P2 C15 1.840(10) . ?
P2 C23 1.822(9) . ?
P2 C29 1.823(10) . ?
P3 C35 1.825(9) . ?
P3 C41 1.813(9) . ?
P3 C48 1.817(10) . ?
P4 C49 1.840(10) . ?
P4 C57 1.805(9) . ?
P4 C63 1.823(10) . ?
O1 C13 1.196(11) . ?
O2 C16 1.199(11) . ?
O3 C47 1.196(11) . ?
O4 C50 1.202(11) . ?
N1 C13 1.397(11) . ?
N1 C16 1.393(11) . ?
N1 C17 1.426(12) . ?
N2 C47 1.390(12) . ?
N2 C50 1.396(12) . ?
N2 C51 1.438(13) . ?
C1 C2 1.406(14) . ?
C1 C6 1.376(14) . ?
C2 C3 1.374(15) . ?
C3 C4 1.393(17) . ?
C4 C5 1.391(16) . ?
C5 C6 1.383(15) . ?
C7 C8 1.384(15) . ?
C7 C12 1.404(13) . ?
C8 C9 1.380(15) . ?
C9 C10 1.377(18) . ?
C10 C11 1.340(18) . ?
C11 C12 1.418(15) . ?
C13 C14 1.511(14) . ?
C14 C15 1.318(12) . ?
C15 C16 1.520(13) . ?
C17 C18 1.378(14) . ?
C17 C22 1.377(14) . ?
C18 C19 1.378(17) . ?
C19 C20 1.37(2) . ?
C20 C21 1.356(19) . ?
C21 C22 1.397(16) . ?
C23 C24 1.406(13) . ?
C23 C28 1.376(14) . ?
C24 C25 1.382(13) . ?
C25 C26 1.392(16) . ?
C26 C27 1.377(15) . ?
C27 C28 1.377(14) . ?
C29 C30 1.378(14) . ?
C29 C34 1.375(15) . ?
C30 C31 1.387(15) . ?
C31 C32 1.363(17) . ?
C32 C33 1.39(2) . ?
C33 C34 1.359(18) . ?
C35 C36 1.401(12) . ?
C35 C40 1.390(14) . ?
C36 C37 1.392(14) . ?
C37 C38 1.396(15) . ?
C38 C39 1.355(15) . ?
C39 C40 1.392(14) . ?
C41 C42 1.405(13) . ?
C41 C46 1.400(13) . ?
C42 C43 1.382(13) . ?
C43 C44 1.355(15) . ?
C44 C45 1.393(15) . ?
C45 C46 1.384(13) . ?
C47 C48 1.506(14) . ?
C48 C49 1.349(13) . ?
C49 C50 1.505(13) . ?
C51 C52 1.400(15) . ?
C51 C56 1.373(14) . ?
C52 C53 1.387(16) . ?
C53 C54 1.385(19) . ?
C54 C55 1.365(19) . ?
C55 C56 1.395(16) . ?
C57 C58 1.366(16) . ?
C57 C62 1.387(16) . ?
C58 C59 1.378(17) . ?
C59 C60 1.35(2) . ?
C60 C61 1.36(2) . ?
C61 C62 1.382(17) . ?
C63 C64 1.384(14) . ?
C63 C68 1.365(16) . ?
C64 C65 1.397(15) . ?
C65 C66 1.355(17) . ?
C66 C67 1.358(18) . ?
C67 C68 1.395(18) . ?
Ag2 P5 2.508(2) . ?
Ag2 P6 2.512(2) . ?
Ag2 P7 2.506(2) . ?
Ag2 P8 2.499(2) . ?
P5 C69 1.839(9) . ?
P5 C75 1.807(9) . ?
P5 C82 1.835(9) . ?
P6 C83 1.816(9) . ?
P6 C91 1.814(10) . ?
P6 C97 1.830(11) . ?
P7 C103 1.796(9) . ?
P7 C109 1.817(9) . ?
P7 C116 1.815(10) . ?
P8 C117 1.807(9) . ?
P8 C125 1.828(9) . ?
P8 C131 1.823(9) . ?
O5 C81 1.199(10) . ?
O6 C84 1.216(11) . ?
O7 C115 1.208(11) . ?
O8 C118 1.223(11) . ?
N3 C81 1.394(11) . ?
N3 C84 1.397(12) . ?
N3 C85 1.436(12) . ?
N4 C115 1.428(12) . ?
N4 C118 1.396(12) . ?
N4 C119 1.425(12) . ?
C69 C70 1.387(14) . ?
C69 C74 1.367(13) . ?
C70 C71 1.377(16) . ?
C71 C72 1.377(19) . ?
C72 C73 1.371(18) . ?
C73 C74 1.396(16) . ?
C75 C76 1.390(13) . ?
C75 C80 1.373(13) . ?
C76 C77 1.408(13) . ?
C77 C78 1.378(15) . ?
C78 C79 1.382(14) . ?
C79 C80 1.383(13) . ?
C81 C82 1.520(12) . ?
C82 C83 1.348(12) . ?
C83 C84 1.510(13) . ?
C85 C86 1.382(15) . ?
C85 C90 1.386(14) . ?
C86 C87 1.371(17) . ?
C87 C88 1.370(19) . ?
C88 C89 1.375(18) . ?
C89 C90 1.383(16) . ?
C91 C92 1.397(13) . ?
C91 C96 1.391(14) . ?
C92 C93 1.386(14) . ?
C93 C94 1.382(16) . ?
C94 C95 1.387(15) . ?
C95 C96 1.396(14) . ?
C97 C98 1.381(16) . ?
C97 C102 1.395(13) . ?
C98 C99 1.371(17) . ?
C99 C100 1.395(18) . ?
C100 C101 1.350(18) . ?
C101 C102 1.389(16) . ?
C103 C104 1.393(14) . ?
C103 C108 1.404(13) . ?
C104 C105 1.395(14) . ?
C105 C106 1.371(15) . ?
C106 C107 1.387(16) . ?
C107 C108 1.397(14) . ?
C109 C110 1.388(13) . ?
C109 C114 1.400(14) . ?
C110 C111 1.396(14) . ?
C111 C112 1.379(17) . ?
C112 C113 1.404(17) . ?
C113 C114 1.379(16) . ?
C115 C116 1.498(13) . ?
C116 C117 1.360(13) . ?
C117 C118 1.494(14) . ?
C119 C120 1.392(13) . ?
C119 C124 1.394(15) . ?
C120 C121 1.374(15) . ?
C121 C122 1.411(19) . ?
C122 C123 1.354(19) . ?
C123 C124 1.397(15) . ?
C125 C126 1.400(12) . ?
C125 C130 1.384(13) . ?
C126 C127 1.387(14) . ?
C127 C128 1.385(15) . ?
C128 C129 1.369(14) . ?
C129 C130 1.412(13) . ?
C131 C132 1.390(13) . ?
C131 C136 1.398(13) . ?
C132 C133 1.376(14) . ?
C133 C134 1.373(15) . ?
C134 C135 1.389(14) . ?
C135 C136 1.382(13) . ?
N5 O9 1.252(12) . ?
N5 O10 1.232(12) . ?
N5 O11 1.249(12) . ?
N6 O12 1.233(11) . ?
N6 O13A 1.18(2) . ?
N6 O14A 1.329(18) . ?
N6 O13B 1.241(19) . ?
N6 O14B 1.24(2) . ?
Cl1 C137 1.750(12) . ?
Cl2 C137 1.749(13) . ?
Cl3 C138 1.722(15) . ?
Cl4 C138 1.783(15) . ?
Cl5 C139 1.627(18) . ?
Cl6 C139 1.94(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
P1 Ag1 P2 87.80(7) . . ?
P1 Ag1 P3 121.06(8) . . ?
P1 Ag1 P4 125.34(8) . . ?
P3 Ag1 P2 125.78(7) . . ?
P4 Ag1 P2 113.65(8) . . ?
P4 Ag1 P3 87.24(8) . . ?
C1 P1 Ag1 117.2(3) . . ?
C1 P1 C14 104.4(4) . . ?
C7 P1 Ag1 123.6(3) . . ?
C7 P1 C1 106.8(4) . . ?
C7 P1 C14 101.0(4) . . ?
C14 P1 Ag1 100.3(3) . . ?
C15 P2 Ag1 99.5(3) . . ?
C23 P2 Ag1 123.6(3) . . ?
C23 P2 C15 104.3(4) . . ?
C23 P2 C29 107.3(4) . . ?
C29 P2 Ag1 117.7(3) . . ?
C29 P2 C15 100.2(4) . . ?
C35 P3 Ag1 122.8(3) . . ?
C41 P3 Ag1 119.4(3) . . ?
C41 P3 C35 105.9(4) . . ?
C41 P3 C48 99.4(4) . . ?
C48 P3 Ag1 100.4(3) . . ?
C48 P3 C35 105.0(4) . . ?
C49 P4 Ag1 101.8(3) . . ?
C57 P4 Ag1 122.6(4) . . ?
C57 P4 C49 106.7(4) . . ?
C57 P4 C63 107.5(5) . . ?
C63 P4 Ag1 112.4(3) . . ?
C63 P4 C49 104.0(5) . . ?
C13 N1 C17 124.0(7) . . ?
C16 N1 C13 111.2(8) . . ?
C16 N1 C17 124.8(7) . . ?
C47 N2 C50 110.8(8) . . ?
C47 N2 C51 123.5(8) . . ?
C50 N2 C51 125.4(8) . . ?
C2 C1 P1 123.3(8) . . ?
C6 C1 P1 117.8(7) . . ?
C6 C1 C2 118.9(10) . . ?
C3 C2 C1 119.7(11) . . ?
C2 C3 C4 120.8(10) . . ?
C5 C4 C3 119.7(10) . . ?
C6 C5 C4 119.0(11) . . ?
C1 C6 C5 121.8(10) . . ?
C8 C7 P1 120.4(7) . . ?
C8 C7 C12 118.2(9) . . ?
C12 C7 P1 121.2(8) . . ?
C9 C8 C7 120.3(10) . . ?
C10 C9 C8 121.1(13) . . ?
C11 C10 C9 120.2(11) . . ?
C10 C11 C12 120.2(10) . . ?
C7 C12 C11 119.8(11) . . ?
O1 C13 N1 126.2(9) . . ?
O1 C13 C14 128.0(8) . . ?
N1 C13 C14 105.8(7) . . ?
C13 C14 P1 124.6(6) . . ?
C15 C14 P1 126.8(8) . . ?
C15 C14 C13 108.6(8) . . ?
C14 C15 P2 125.4(8) . . ?
C14 C15 C16 109.2(8) . . ?
C16 C15 P2 125.1(6) . . ?
O2 C16 N1 127.1(9) . . ?
O2 C16 C15 127.8(8) . . ?
N1 C16 C15 105.1(7) . . ?
C18 C17 N1 120.3(9) . . ?
C22 C17 N1 118.5(9) . . ?
C22 C17 C18 121.1(10) . . ?
C17 C18 C19 118.7(11) . . ?
C20 C19 C18 121.1(12) . . ?
C21 C20 C19 120.1(12) . . ?
C20 C21 C22 120.5(12) . . ?
C17 C22 C21 118.5(11) . . ?
C24 C23 P2 118.7(7) . . ?
C28 C23 P2 122.6(7) . . ?
C28 C23 C24 118.2(8) . . ?
C25 C24 C23 120.1(10) . . ?
C24 C25 C26 120.4(10) . . ?
C27 C26 C25 119.4(9) . . ?
C28 C27 C26 120.1(11) . . ?
C23 C28 C27 121.8(10) . . ?
C30 C29 P2 124.8(7) . . ?
C34 C29 P2 117.0(8) . . ?
C34 C29 C30 118.0(9) . . ?
C29 C30 C31 120.3(10) . . ?
C32 C31 C30 120.7(11) . . ?
C31 C32 C33 119.0(11) . . ?
C34 C33 C32 119.7(12) . . ?
C33 C34 C29 122.2(11) . . ?
C36 C35 P3 118.4(7) . . ?
C40 C35 P3 121.8(7) . . ?
C40 C35 C36 119.6(9) . . ?
C37 C36 C35 119.4(9) . . ?
C36 C37 C38 120.1(9) . . ?
C39 C38 C37 120.3(10) . . ?
C38 C39 C40 120.7(10) . . ?
C35 C40 C39 120.0(9) . . ?
C42 C41 P3 118.0(7) . . ?
C46 C41 P3 123.8(6) . . ?
C46 C41 C42 118.1(8) . . ?
C43 C42 C41 120.7(9) . . ?
C44 C43 C42 120.6(9) . . ?
C43 C44 C45 120.2(9) . . ?
C46 C45 C44 120.3(9) . . ?
C45 C46 C41 120.1(9) . . ?
O3 C47 N2 126.0(9) . . ?
O3 C47 C48 127.5(9) . . ?
N2 C47 C48 106.5(8) . . ?
C47 C48 P3 125.2(7) . . ?
C49 C48 P3 126.9(8) . . ?
C49 C48 C47 107.7(8) . . ?
C48 C49 P4 122.9(7) . . ?
C48 C49 C50 108.7(8) . . ?
C50 C49 P4 128.3(7) . . ?
O4 C50 N2 127.1(9) . . ?
O4 C50 C49 126.9(9) . . ?
N2 C50 C49 105.9(8) . . ?
C52 C51 N2 118.7(9) . . ?
C56 C51 N2 119.9(10) . . ?
C56 C51 C52 121.4(10) . . ?
C53 C52 C51 118.6(11) . . ?
C54 C53 C52 120.5(13) . . ?
C55 C54 C53 119.7(11) . . ?
C54 C55 C56 121.5(11) . . ?
C51 C56 C55 118.4(11) . . ?
C58 C57 P4 126.6(8) . . ?
C58 C57 C62 116.9(10) . . ?
C62 C57 P4 116.5(8) . . ?
C57 C58 C59 122.7(12) . . ?
C60 C59 C58 119.7(13) . . ?
C59 C60 C61 119.2(12) . . ?
C60 C61 C62 121.3(13) . . ?
C61 C62 C57 120.0(12) . . ?
C64 C63 P4 118.8(8) . . ?
C68 C63 P4 121.6(9) . . ?
C68 C63 C64 118.5(10) . . ?
C63 C64 C65 120.8(10) . . ?
C66 C65 C64 119.5(10) . . ?
C65 C66 C67 120.1(11) . . ?
C66 C67 C68 120.8(12) . . ?
C63 C68 C67 120.1(12) . . ?
P5 Ag2 P6 87.43(7) . . ?
P7 Ag2 P5 114.43(8) . . ?
P7 Ag2 P6 121.07(8) . . ?
P8 Ag2 P5 130.56(7) . . ?
P8 Ag2 P6 120.57(8) . . ?
P8 Ag2 P7 86.60(8) . . ?
C69 P5 Ag2 115.5(3) . . ?
C75 P5 Ag2 125.3(3) . . ?
C75 P5 C69 107.5(4) . . ?
C75 P5 C82 105.6(4) . . ?
C82 P5 Ag2 100.9(3) . . ?
C82 P5 C69 97.3(4) . . ?
C83 P6 Ag2 100.6(3) . . ?
C83 P6 C97 100.1(4) . . ?
C91 P6 Ag2 118.3(3) . . ?
C91 P6 C83 103.8(4) . . ?
C91 P6 C97 106.8(4) . . ?
C97 P6 Ag2 123.2(3) . . ?
C103 P7 Ag2 121.4(3) . . ?
C103 P7 C109 107.2(4) . . ?
C103 P7 C116 102.6(4) . . ?
C109 P7 Ag2 116.0(3) . . ?
C116 P7 Ag2 101.3(3) . . ?
C116 P7 C109 106.2(4) . . ?
C117 P8 Ag2 100.8(3) . . ?
C117 P8 C125 103.3(4) . . ?
C117 P8 C131 100.2(4) . . ?
C125 P8 Ag2 124.3(3) . . ?
C131 P8 Ag2 117.2(3) . . ?
C131 P8 C125 106.8(4) . . ?
C81 N3 C84 111.0(7) . . ?
C81 N3 C85 123.3(7) . . ?
C84 N3 C85 125.8(7) . . ?
C118 N4 C115 108.1(8) . . ?
C118 N4 C119 124.7(8) . . ?
C119 N4 C115 126.8(8) . . ?
C70 C69 P5 115.2(7) . . ?
C74 C69 P5 124.4(8) . . ?
C74 C69 C70 120.2(9) . . ?
C71 C70 C69 120.5(10) . . ?
C70 C71 C72 119.4(11) . . ?
C73 C72 C71 120.2(11) . . ?
C72 C73 C74 120.5(11) . . ?
C69 C74 C73 119.1(10) . . ?
C76 C75 P5 117.0(7) . . ?
C80 C75 P5 123.7(7) . . ?
C80 C75 C76 118.6(9) . . ?
C75 C76 C77 119.9(9) . . ?
C78 C77 C76 119.8(9) . . ?
C77 C78 C79 120.2(9) . . ?
C78 C79 C80 119.3(9) . . ?
C75 C80 C79 122.1(9) . . ?
O5 C81 N3 127.2(9) . . ?
O5 C81 C82 127.5(8) . . ?
N3 C81 C82 105.3(7) . . ?
C81 C82 P5 125.4(6) . . ?
C83 C82 P5 124.6(7) . . ?
C83 C82 C81 109.5(8) . . ?
C82 C83 P6 126.4(7) . . ?
C82 C83 C84 107.1(8) . . ?
C84 C83 P6 126.2(6) . . ?
O6 C84 N3 124.5(9) . . ?
O6 C84 C83 128.3(8) . . ?
N3 C84 C83 107.1(7) . . ?
C86 C85 N3 120.1(9) . . ?
C86 C85 C90 120.7(10) . . ?
C90 C85 N3 119.1(9) . . ?
C87 C86 C85 119.1(12) . . ?
C88 C87 C86 120.3(12) . . ?
C87 C88 C89 121.2(11) . . ?
C88 C89 C90 119.1(11) . . ?
C89 C90 C85 119.6(11) . . ?
C92 C91 P6 124.6(7) . . ?
C96 C91 P6 116.7(7) . . ?
C96 C91 C92 118.7(9) . . ?
C93 C92 C91 121.0(9) . . ?
C94 C93 C92 119.8(9) . . ?
C93 C94 C95 120.0(10) . . ?
C94 C95 C96 120.1(10) . . ?
C91 C96 C95 120.3(9) . . ?
C98 C97 P6 119.1(7) . . ?
C98 C97 C102 119.1(10) . . ?
C102 C97 P6 121.7(8) . . ?
C99 C98 C97 121.2(11) . . ?
C98 C99 C100 119.7(13) . . ?
C101 C100 C99 119.2(11) . . ?
C100 C101 C102 122.0(10) . . ?
C101 C102 C97 118.7(11) . . ?
C104 C103 P7 123.8(7) . . ?
C104 C103 C108 118.1(9) . . ?
C108 C103 P7 118.1(8) . . ?
C103 C104 C105 120.8(9) . . ?
C106 C105 C104 120.5(10) . . ?
C105 C106 C107 120.1(9) . . ?
C106 C107 C108 119.8(9) . . ?
C107 C108 C103 120.8(9) . . ?
C110 C109 P7 119.0(7) . . ?
C110 C109 C114 120.4(9) . . ?
C114 C109 P7 119.7(7) . . ?
C109 C110 C111 120.5(9) . . ?
C112 C111 C110 119.5(10) . . ?
C111 C112 C113 119.6(10) . . ?
C114 C113 C112 121.5(11) . . ?
C113 C114 C109 118.5(10) . . ?
O7 C115 N4 123.8(9) . . ?
O7 C115 C116 129.2(9) . . ?
N4 C115 C116 106.9(8) . . ?
C115 C116 P7 127.5(7) . . ?
C117 C116 P7 123.6(7) . . ?
C117 C116 C115 108.6(8) . . ?
C116 C117 P8 126.1(7) . . ?
C116 C117 C118 107.4(8) . . ?
C118 C117 P8 126.3(7) . . ?
O8 C118 N4 124.2(9) . . ?
O8 C118 C117 127.0(8) . . ?
N4 C118 C117 108.7(8) . . ?
C120 C119 N4 120.9(9) . . ?
C120 C119 C124 120.9(9) . . ?
C124 C119 N4 118.2(9) . . ?
C121 C120 C119 119.1(11) . . ?
C120 C121 C122 120.1(11) . . ?
C123 C122 C121 120.4(11) . . ?
C122 C123 C124 120.6(12) . . ?
C119 C124 C123 118.8(10) . . ?
C126 C125 P8 118.7(7) . . ?
C130 C125 P8 121.4(7) . . ?
C130 C125 C126 119.8(8) . . ?
C127 C126 C125 119.7(9) . . ?
C128 C127 C126 120.4(9) . . ?
C129 C128 C127 120.5(9) . . ?
C128 C129 C130 119.7(9) . . ?
C125 C130 C129 119.8(8) . . ?
C132 C131 P8 116.4(7) . . ?
C132 C131 C136 119.6(8) . . ?
C136 C131 P8 124.0(7) . . ?
C133 C132 C131 120.4(10) . . ?
C134 C133 C132 120.6(9) . . ?
C133 C134 C135 119.4(9) . . ?
C136 C135 C134 121.1(10) . . ?
C135 C136 C131 119.0(9) . . ?
O10 N5 O9 121.9(9) . . ?
O10 N5 O11 121.4(9) . . ?
O11 N5 O9 116.0(10) . . ?
O12 N6 O14A 115.3(11) . . ?
O12 N6 O13B 120.8(11) . . ?
O12 N6 O14B 122.1(12) . . ?
O13A N6 O12 124.1(13) . . ?
O13A N6 O14A 120.1(13) . . ?
O14B N6 O13B 116.9(14) . . ?
Cl2 C137 Cl1 112.7(7) . . ?
Cl3 C138 Cl4 112.4(8) . . ?
Cl5 C139 Cl6 109.3(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.005(7)
2 -0.005(7)

####################################################################### 
# 
# 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_wyx032-1
_database_code_depnum_ccdc_archive 'CCDC 1847930'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C34 H25 Cl2 N O2 P2 Pd, 0.917(C6 H12), 0.25(C H2 Cl2)'
_chemical_formula_sum            'C39.75 H36.50 Cl2.50 N O2 P2 Pd'
_chemical_formula_weight         817.16
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   37.7119(13)
_cell_length_b                   37.7119(13)
_cell_length_c                   13.4414(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16555.1(12)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    34159
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      33.07
_cell_measurement_theta_min      1.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.6912
_exptl_absorpt_correction_T_min  0.2364
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7497
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -3 -1 0.8092
-2 4 2 0.3715
0 1 4 0.1534
-2 -4 0 1.0347
-4 3 1 0.9276
0 0 -4 0.1513

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21904
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.105
_diffrn_reflns_theta_min         1.871
_diffrn_ambient_temperature      133.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Mo
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                11200
_reflns_number_total             13281
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.654
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         13281
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1128P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1584
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(4)
 0.45(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C70B-C71B = C71B-C72B = C72B-C73B = C73B-C74B = C69B-C74B = C69B-C70B
 1.54 with sigma of 0.02
 C74A-C69A = C74A-C73A = C73A-C72A = C72A-C71A = C71A-C70A = C70A-C69A
 1.54 with sigma of 0.02
 Cl5-C77 = Cl6-C77
 1.76 with sigma of 0.02
 C82-C81 = C80-C81 = C80-C79 = C79-C78 = C78-C83 = C83-C82
 1.54 with sigma of 0.02
 C83-C81
 2.51 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C74B \\sim C74B \\sim C74B \\sim C73B \\sim C73B \\sim C73B \\sim C72B \\sim
C72B \\sim C72B \\sim C71B \\sim C71B \\sim C71B \\sim C70B \\sim C70B \\sim
C70B \\sim C69B \\sim C69B \\sim C69B: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C78 \\sim C79 \\sim C83 \\sim C80 \\sim C82 \\sim C81 \\sim C79 \\sim C78 \\sim
C83 \\sim C78 \\sim C80 \\sim C79 \\sim C83 \\sim C82 \\sim C81 \\sim C80 \\sim
C82 \\sim C81: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
5. Others
 Fixed Sof: C69A(0.5) H69A(0.5) H69B(0.5) C70A(0.5) H70A(0.5) H70B(0.5)
 C71A(0.5) H71A(0.5) H71B(0.5) C72A(0.5) H72A(0.5) H72B(0.5) C73A(0.5)
 H73A(0.5) H73B(0.5) C74A(0.5) H74A(0.5) H74B(0.5) Cl6(0.5) C77(0.5) H77A(0.5)
 H77B(0.5) Cl5(0.5) C74B(0.5) H74C(0.5) H74D(0.5) C73B(0.5) H73C(0.5) H73D(0.5)
 C72B(0.5) H72C(0.5) H72D(0.5) C71B(0.5) H71C(0.5) H71D(0.5) C70B(0.5)
 H70C(0.5) H70D(0.5) C69B(0.5) H69C(0.5) H69D(0.5) C78(0.5) H78A(0.5) H78B(0.5)
 C79(0.5) H79A(0.5) H79B(0.5) C82(0.5) H82A(0.5) H82B(0.5) C83(0.5) H83A(0.5)
 H83B(0.5) C80(0.5) H80A(0.5) H80B(0.5) C81(0.5) H81A(0.5) H81B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C69A(H69A,H69B), C70A(H70A,H70B), C71A(H71A,H71B), C72A(H72A,H72B), C73A(H73A,
 H73B), C74A(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
 C74B(H74C,H74D), C73B(H73C,H73D), C72B(H72C,H72D), C71B(H71C,H71D), C70B(H70C,
 H70D), C69B(H69C,H69D), C78(H78A,H78B), C79(H79A,H79B), C82(H82A,H82B),
 C83(H83A,H83B), C80(H80A,H80B), C81(H81A,H81B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55),
 C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Pd1 Pd -0.46245(2) -0.60317(2) -0.35329(5) 0.02266(19) Uani 1 1 d . . . . .
Cl1 Cl -0.43964(8) -0.54474(8) -0.4545(2) 0.0295(6) Uani 1 1 d . . . . .
Cl2 Cl -0.39913(8) -0.57903(8) -0.27603(19) 0.0323(6) Uani 1 1 d . . . . .
P1 P -0.48281(8) -0.66123(8) -0.26987(19) 0.0242(6) Uani 1 1 d . . . . .
P2 P -0.52544(8) -0.62946(8) -0.41670(19) 0.0235(6) Uani 1 1 d . . . . .
O1 O -0.5618(3) -0.7596(3) -0.2174(7) 0.041(2) Uani 1 1 d . . . . .
O2 O -0.6200(2) -0.7167(2) -0.4506(6) 0.0343(18) Uani 1 1 d . . . . .
N1 N -0.6007(3) -0.7486(3) -0.3330(6) 0.0268(19) Uani 1 1 d . . . . .
C1 C -0.4585(3) -0.6892(3) -0.3081(7) 0.026(2) Uani 1 1 d . . . . .
C2 C -0.4744(4) -0.7178(3) -0.3863(8) 0.032(2) Uani 1 1 d . . . . .
H2 H -0.4990 -0.7230 -0.4182 0.039 Uiso 1 1 calc R . . . .
C3 C -0.4546(5) -0.7385(4) -0.4173(9) 0.044(3) Uani 1 1 d . . . . .
H3 H -0.4657 -0.7576 -0.4704 0.053 Uiso 1 1 calc R . . . .
C4 C -0.4193(4) -0.7318(4) -0.3724(10) 0.045(3) Uani 1 1 d . . . . .
H4 H -0.4060 -0.7463 -0.3933 0.054 Uiso 1 1 calc R . . . .
C5 C -0.4027(4) -0.7028(4) -0.2941(9) 0.041(3) Uani 1 1 d . . . . .
H5 H -0.3785 -0.6984 -0.2614 0.049 Uiso 1 1 calc R . . . .
C6 C -0.4213(4) -0.6809(4) -0.2647(9) 0.038(3) Uani 1 1 d . . . . .
H6 H -0.4090 -0.6603 -0.2152 0.045 Uiso 1 1 calc R . . . .
C7 C -0.4797(3) -0.6577(4) -0.1346(8) 0.030(2) Uani 1 1 d . . . . .
C8 C -0.4811(4) -0.6903(4) -0.0792(8) 0.036(3) Uani 1 1 d . . . . .
H8 H -0.4853 -0.7146 -0.1110 0.043 Uiso 1 1 calc R . . . .
C9 C -0.4759(4) -0.6855(5) 0.0239(9) 0.046(3) Uani 1 1 d . . . . .
H9 H -0.4777 -0.7073 0.0634 0.055 Uiso 1 1 calc R . . . .
C10 C -0.4684(4) -0.6498(5) 0.0681(8) 0.041(3) Uani 1 1 d . . . . .
H10 H -0.4630 -0.6463 0.1376 0.049 Uiso 1 1 calc R . . . .
C11 C -0.4684(4) -0.6194(5) 0.0145(9) 0.046(3) Uani 1 1 d . . . . .
H11 H -0.4651 -0.5956 0.0473 0.055 Uiso 1 1 calc R . . . .
C12 C -0.4733(4) -0.6228(4) -0.0882(8) 0.035(3) Uani 1 1 d . . . . .
H12 H -0.4721 -0.6009 -0.1258 0.042 Uiso 1 1 calc R . . . .
C13 C -0.5660(4) -0.7378(4) -0.2775(8) 0.033(3) Uani 1 1 d . . . . .
C14 C -0.5358(3) -0.6947(3) -0.3047(8) 0.029(2) Uani 1 1 d . . . . .
C15 C -0.5534(3) -0.6809(3) -0.3698(8) 0.027(2) Uani 1 1 d . . . . .
C16 C -0.5957(3) -0.7162(3) -0.3940(8) 0.028(2) Uani 1 1 d . . . . .
C17 C -0.6385(3) -0.7878(3) -0.3321(9) 0.033(3) Uani 1 1 d . . . . .
C18 C -0.6587(4) -0.8037(4) -0.2460(9) 0.043(3) Uani 1 1 d . . . . .
H18 H -0.6475 -0.7899 -0.1850 0.052 Uiso 1 1 calc R . . . .
C19 C -0.6954(4) -0.8401(5) -0.2465(10) 0.057(4) Uani 1 1 d . . . . .
H19 H -0.7097 -0.8512 -0.1861 0.069 Uiso 1 1 calc R . . . .
C20 C -0.7110(4) -0.8602(4) -0.3346(12) 0.047(3) Uani 1 1 d . . . . .
H20 H -0.7362 -0.8854 -0.3352 0.056 Uiso 1 1 calc R . . . .
C21 C -0.6907(4) -0.8442(4) -0.4206(11) 0.049(3) Uani 1 1 d . . . . .
H21 H -0.7016 -0.8584 -0.4814 0.059 Uiso 1 1 calc R . . . .
C22 C -0.6544(4) -0.8075(4) -0.4208(9) 0.039(3) Uani 1 1 d . . . . .
H22 H -0.6406 -0.7960 -0.4815 0.046 Uiso 1 1 calc R . . . .
C23 C -0.5536(3) -0.6047(3) -0.3817(7) 0.026(2) Uani 1 1 d . . . . .
C24 C -0.5330(4) -0.5636(4) -0.3580(9) 0.038(3) Uani 1 1 d . . . . .
H24 H -0.5040 -0.5495 -0.3529 0.046 Uiso 1 1 calc R . . . .
C25 C -0.5537(4) -0.5425(4) -0.3415(10) 0.044(3) Uani 1 1 d . . . . .
H25 H -0.5387 -0.5138 -0.3299 0.053 Uiso 1 1 calc R . . . .
C26 C -0.5952(4) -0.5625(4) -0.3418(9) 0.041(3) Uani 1 1 d . . . . .
H26 H -0.6094 -0.5483 -0.3267 0.049 Uiso 1 1 calc R . . . .
C27 C -0.6169(4) -0.6042(4) -0.3646(10) 0.050(3) Uani 1 1 d . . . . .
H27 H -0.6460 -0.6184 -0.3658 0.060 Uiso 1 1 calc R . . . .
C28 C -0.5961(4) -0.6250(4) -0.3855(11) 0.051(3) Uani 1 1 d . . . . .
H28 H -0.6110 -0.6532 -0.4026 0.061 Uiso 1 1 calc R . . . .
C29 C -0.5299(3) -0.6352(3) -0.5507(8) 0.024(2) Uani 1 1 d . . . . .
C30 C -0.5154(4) -0.6580(4) -0.5974(9) 0.038(3) Uani 1 1 d . . . . .
H30 H -0.5033 -0.6705 -0.5597 0.046 Uiso 1 1 calc R . . . .
C31 C -0.5186(4) -0.6624(4) -0.7001(8) 0.043(3) Uani 1 1 d . . . . .
H31 H -0.5102 -0.6793 -0.7328 0.052 Uiso 1 1 calc R . . . .
C32 C -0.5343(4) -0.6418(5) -0.7550(9) 0.047(3) Uani 1 1 d . . . . .
H32 H -0.5349 -0.6436 -0.8255 0.056 Uiso 1 1 calc R . . . .
C33 C -0.5486(4) -0.6197(4) -0.7099(8) 0.042(3) Uani 1 1 d . . . . .
H33 H -0.5598 -0.6063 -0.7480 0.050 Uiso 1 1 calc R . . . .
C34 C -0.5469(4) -0.6165(3) -0.6068(8) 0.034(2) Uani 1 1 d . . . . .
H34 H -0.5576 -0.6015 -0.5743 0.041 Uiso 1 1 calc R . . . .
Pd2 Pd -0.26966(2) -0.48090(2) -0.64639(4) 0.01998(18) Uani 1 1 d . . . . .
Cl3 Cl -0.25075(8) -0.52446(8) -0.72429(19) 0.0307(6) Uani 1 1 d . . . . .
Cl4 Cl -0.20757(8) -0.44146(8) -0.56104(19) 0.0267(5) Uani 1 1 d . . . . .
P3 P -0.29215(8) -0.44147(8) -0.58085(18) 0.0208(5) Uani 1 1 d . . . . .
P4 P -0.32958(8) -0.51832(8) -0.72185(18) 0.0209(5) Uani 1 1 d . . . . .
O3 O -0.3723(2) -0.4223(2) -0.5589(6) 0.0331(17) Uani 1 1 d . . . . .
O4 O -0.4279(2) -0.5342(2) -0.7622(6) 0.0322(17) Uani 1 1 d . . . . .
N2 N -0.4101(3) -0.4775(3) -0.6619(6) 0.0279(19) Uani 1 1 d . . . . .
C35 C -0.2960(3) -0.4404(3) -0.4478(7) 0.022(2) Uani 1 1 d . . . . .
C36 C -0.2638(3) -0.4123(3) -0.3917(8) 0.032(2) Uani 1 1 d . . . . .
H36 H -0.2394 -0.3927 -0.4238 0.039 Uiso 1 1 calc R . . . .
C37 C -0.2663(4) -0.4120(4) -0.2892(8) 0.040(3) Uani 1 1 d . . . . .
H37 H -0.2436 -0.3923 -0.2517 0.048 Uiso 1 1 calc R . . . .
C38 C -0.3017(4) -0.4403(4) -0.2410(8) 0.037(3) Uani 1 1 d . . . . .
H38 H -0.3037 -0.4397 -0.1706 0.044 Uiso 1 1 calc R . . . .
C39 C -0.3343(3) -0.4694(4) -0.2962(8) 0.032(2) Uani 1 1 d . . . . .
H39 H -0.3586 -0.4891 -0.2635 0.039 Uiso 1 1 calc R . . . .
C40 C -0.3316(3) -0.4699(3) -0.3997(7) 0.026(2) Uani 1 1 d . . . . .
H40 H -0.3538 -0.4901 -0.4375 0.031 Uiso 1 1 calc R . . . .
C41 C -0.2647(3) -0.3889(3) -0.6235(8) 0.027(2) Uani 1 1 d . . . . .
C42 C -0.2368(3) -0.3783(3) -0.6990(7) 0.029(2) Uani 1 1 d . . . . .
H42 H -0.2326 -0.3986 -0.7296 0.035 Uiso 1 1 calc R . . . .
C43 C -0.2147(4) -0.3380(4) -0.7308(8) 0.036(3) Uani 1 1 d . . . . .
H43 H -0.1954 -0.3309 -0.7830 0.044 Uiso 1 1 calc R . . . .
C44 C -0.2206(4) -0.3084(4) -0.6876(9) 0.037(3) Uani 1 1 d . . . . .
H44 H -0.2050 -0.2807 -0.7087 0.045 Uiso 1 1 calc R . . . .
C45 C -0.2500(4) -0.3194(3) -0.6121(9) 0.036(3) Uani 1 1 d . . . . .
H45 H -0.2547 -0.2992 -0.5829 0.044 Uiso 1 1 calc R . . . .
C46 C -0.2720(4) -0.3594(3) -0.5802(8) 0.032(2) Uani 1 1 d . . . . .
H46 H -0.2920 -0.3670 -0.5292 0.039 Uiso 1 1 calc R . . . .
C47 C -0.3757(3) -0.4506(3) -0.6079(7) 0.025(2) Uani 1 1 d . . . . .
C48 C -0.3442(3) -0.4632(3) -0.6259(7) 0.025(2) Uani 1 1 d . . . . .
C49 C -0.3606(3) -0.4957(3) -0.6863(8) 0.024(2) Uani 1 1 d . . . . .
C50 C -0.4041(3) -0.5068(3) -0.7122(7) 0.026(2) Uani 1 1 d . . . . .
C51 C -0.4478(3) -0.4773(4) -0.6631(7) 0.029(2) Uani 1 1 d . . . . .
C52 C -0.4469(4) -0.4411(4) -0.6897(8) 0.037(3) Uani 1 1 d . . . . .
H52 H -0.4220 -0.4175 -0.7087 0.045 Uiso 1 1 calc R . . . .
C53 C -0.4839(4) -0.4406(4) -0.6873(9) 0.046(3) Uani 1 1 d . . . . .
H53 H -0.4839 -0.4162 -0.7051 0.055 Uiso 1 1 calc R . . . .
C54 C -0.5195(4) -0.4741(4) -0.6605(10) 0.042(3) Uani 1 1 d . . . . .
H54 H -0.5443 -0.4733 -0.6595 0.050 Uiso 1 1 calc R . . . .
C55 C -0.5193(4) -0.5098(4) -0.6342(8) 0.038(3) Uani 1 1 d . . . . .
H55 H -0.5441 -0.5335 -0.6150 0.046 Uiso 1 1 calc R . . . .
C56 C -0.4833(3) -0.5109(4) -0.6361(8) 0.032(2) Uani 1 1 d . . . . .
H56 H -0.4834 -0.5354 -0.6183 0.039 Uiso 1 1 calc R . . . .
C57 C -0.3589(3) -0.5710(3) -0.6801(8) 0.025(2) Uani 1 1 d . . . . .
C58 C -0.3799(4) -0.5798(4) -0.5876(7) 0.032(2) Uani 1 1 d . . . . .
H58 H -0.3809 -0.5587 -0.5516 0.039 Uiso 1 1 calc R . . . .
C59 C -0.3982(4) -0.6180(4) -0.5514(9) 0.039(3) Uani 1 1 d . . . . .
H59 H -0.4130 -0.6241 -0.4905 0.046 Uiso 1 1 calc R . . . .
C60 C -0.3957(4) -0.6489(4) -0.6028(10) 0.043(3) Uani 1 1 d . . . . .
H60 H -0.4085 -0.6759 -0.5762 0.052 Uiso 1 1 calc R . . . .
C61 C -0.3753(5) -0.6407(4) -0.6896(10) 0.044(3) Uani 1 1 d . . . . .
H61 H -0.3740 -0.6621 -0.7239 0.053 Uiso 1 1 calc R . . . .
C62 C -0.3559(3) -0.6013(3) -0.7302(8) 0.032(2) Uani 1 1 d . . . . .
H62 H -0.3411 -0.5956 -0.7908 0.038 Uiso 1 1 calc R . . . .
C63 C -0.3284(3) -0.5187(3) -0.8568(7) 0.023(2) Uani 1 1 d . . . . .
C64 C -0.3632(4) -0.5455(4) -0.9110(8) 0.031(2) Uani 1 1 d . . . . .
H64 H -0.3882 -0.5626 -0.8775 0.037 Uiso 1 1 calc R . . . .
C65 C -0.3612(4) -0.5473(4) -1.0129(9) 0.039(3) Uani 1 1 d . . . . .
H65 H -0.3847 -0.5663 -1.0491 0.046 Uiso 1 1 calc R . . . .
C66 C -0.3251(4) -0.5216(4) -1.0637(8) 0.036(3) Uani 1 1 d . . . . .
H66 H -0.3240 -0.5230 -1.1341 0.043 Uiso 1 1 calc R . . . .
C67 C -0.2904(4) -0.4936(4) -1.0096(8) 0.035(3) Uani 1 1 d . . . . .
H67 H -0.2658 -0.4753 -1.0432 0.042 Uiso 1 1 calc R . . . .
C68 C -0.2925(3) -0.4929(3) -0.9072(7) 0.027(2) Uani 1 1 d . . . . .
H68 H -0.2689 -0.4744 -0.8705 0.032 Uiso 1 1 calc R . . . .
C69A C -0.3838(7) -0.3334(9) -0.4922(18) 0.030(7) Uiso 0.5 1 d D . P A 1
H69A H -0.3772 -0.3085 -0.4534 0.036 Uiso 0.5 1 calc R . P A 1
H69B H -0.3861 -0.3546 -0.4452 0.036 Uiso 0.5 1 calc R . P A 1
C70A C -0.3497(8) -0.3236(9) -0.565(2) 0.045(7) Uiso 0.5 1 d D . P A 1
H70A H -0.3236 -0.3068 -0.5293 0.054 Uiso 0.5 1 calc R . P A 1
H70B H -0.3510 -0.3499 -0.5813 0.054 Uiso 0.5 1 calc R . P A 1
C71A C -0.3458(16) -0.303(2) -0.662(4) 0.16(3) Uiso 0.5 1 d D . P A 1
H71A H -0.3390 -0.3165 -0.7152 0.198 Uiso 0.5 1 calc R . P A 1
H71B H -0.3230 -0.2739 -0.6579 0.198 Uiso 0.5 1 calc R . P A 1
C72A C -0.3842(11) -0.3025(14) -0.690(3) 0.077(11) Uiso 0.5 1 d D . P A 1
H72A H -0.3953 -0.3200 -0.7501 0.092 Uiso 0.5 1 calc R . P A 1
H72B H -0.3759 -0.2742 -0.7114 0.092 Uiso 0.5 1 calc R . P A 1
C73A C -0.4192(12) -0.3156(12) -0.619(3) 0.082(11) Uiso 0.5 1 d D . P A 1
H73A H -0.4447 -0.3255 -0.6578 0.098 Uiso 0.5 1 calc R . P A 1
H73B H -0.4148 -0.2914 -0.5806 0.098 Uiso 0.5 1 calc R . P A 1
C74A C -0.4250(7) -0.3487(9) -0.5466(18) 0.043(6) Uiso 0.5 1 d D . P A 1
H74A H -0.4328 -0.3745 -0.5825 0.052 Uiso 0.5 1 calc R . P A 1
H74B H -0.4469 -0.3539 -0.4983 0.052 Uiso 0.5 1 calc R . P A 1
C75 C -0.6414(5) -0.3519(5) -0.6512(11) 0.058(4) Uiso 1 1 d . . . . .
H75A H -0.6257 -0.3633 -0.6834 0.069 Uiso 1 1 calc R . . . .
H75B H -0.6389 -0.3538 -0.5783 0.069 Uiso 1 1 calc R . . . .
C76 C -0.6849(5) -0.3770(5) -0.6796(12) 0.059(4) Uiso 1 1 d . . . . .
H76A H -0.6964 -0.4042 -0.6478 0.071 Uiso 1 1 calc R . . . .
H76B H -0.6866 -0.3811 -0.7526 0.071 Uiso 1 1 calc R . . . .
Cl6 Cl -0.7469(5) -0.7295(5) -0.4681(12) 0.124(4) Uiso 0.5 1 d D . P B 1
C77 C -0.719(2) -0.7505(18) -0.409(3) 0.16(3) Uiso 0.5 1 d D . P B 1
H77A H -0.6970 -0.7478 -0.4534 0.196 Uiso 0.5 1 calc R . P B 1
H77B H -0.7377 -0.7799 -0.3951 0.196 Uiso 0.5 1 calc R . P B 1
Cl5 Cl -0.6978(4) -0.7227(4) -0.2935(10) 0.107(4) Uiso 0.5 1 d D . P B 1
C74B C -0.4200(8) -0.3304(9) -0.5452(18) 0.038(5) Uiso 0.5 1 d D U P C 2
H74C H -0.4409 -0.3535 -0.5852 0.046 Uiso 0.5 1 calc R . P C 2
H74D H -0.4341 -0.3273 -0.4864 0.046 Uiso 0.5 1 calc R . P C 2
C73B C -0.4031(15) -0.2925(14) -0.606(4) 0.124(17) Uiso 0.5 1 d D U P C 2
H73C H -0.3922 -0.2685 -0.5607 0.148 Uiso 0.5 1 calc R . P C 2
H73D H -0.4254 -0.2929 -0.6456 0.148 Uiso 0.5 1 calc R . P C 2
C72B C -0.3686(9) -0.2879(11) -0.676(2) 0.056(8) Uiso 0.5 1 d D U P C 2
H72C H -0.3794 -0.3117 -0.7214 0.067 Uiso 0.5 1 calc R . P C 2
H72D H -0.3588 -0.2628 -0.7166 0.067 Uiso 0.5 1 calc R . P C 2
C71B C -0.3356(11) -0.2855(12) -0.619(3) 0.082(10) Uiso 0.5 1 d D U P C 2
H71C H -0.3201 -0.2574 -0.5922 0.098 Uiso 0.5 1 calc R . P C 2
H71D H -0.3172 -0.2885 -0.6665 0.098 Uiso 0.5 1 calc R . P C 2
C70B C -0.3431(9) -0.3138(10) -0.536(2) 0.055(8) Uiso 0.5 1 d D U P C 2
H70C H -0.3284 -0.2975 -0.4767 0.066 Uiso 0.5 1 calc R . P C 2
H70D H -0.3312 -0.3312 -0.5533 0.066 Uiso 0.5 1 calc R . P C 2
C69B C -0.3881(8) -0.3416(11) -0.509(3) 0.054(11) Uiso 0.5 1 d D U P C 2
H69C H -0.3899 -0.3434 -0.4355 0.064 Uiso 0.5 1 calc R . P C 2
H69D H -0.3965 -0.3693 -0.5342 0.064 Uiso 0.5 1 calc R . P C 2
C78 C -0.7230(10) -0.7159(11) -0.281(3) 0.079(10) Uiso 0.5 1 d D U P D 2
H78A H -0.7178 -0.7141 -0.2086 0.095 Uiso 0.5 1 calc R . P D 2
H78B H -0.7087 -0.6880 -0.3102 0.095 Uiso 0.5 1 calc R . P D 2
C79 C -0.7689(10) -0.7380(12) -0.304(2) 0.078(9) Uiso 0.5 1 d D U P D 2
H79A H -0.7831 -0.7256 -0.2694 0.093 Uiso 0.5 1 calc R . P D 2
H79B H -0.7824 -0.7676 -0.2887 0.093 Uiso 0.5 1 calc R . P D 2
C82 C -0.7051(14) -0.7245(14) -0.440(3) 0.104(14) Uiso 0.5 1 d D U P D 2
H82A H -0.6975 -0.6954 -0.4319 0.125 Uiso 0.5 1 calc R . P D 2
H82B H -0.6840 -0.7259 -0.4808 0.125 Uiso 0.5 1 calc R . P D 2
C83 C -0.7099(16) -0.7457(15) -0.335(3) 0.111(15) Uiso 0.5 1 d D U P D 2
H83A H -0.6838 -0.7425 -0.3090 0.134 Uiso 0.5 1 calc R . P D 2
H83B H -0.7317 -0.7748 -0.3336 0.134 Uiso 0.5 1 calc R . P D 2
C80 C -0.7658(15) -0.7299(14) -0.417(2) 0.093(12) Uiso 0.5 1 d D U P D 2
H80A H -0.7492 -0.6999 -0.4266 0.111 Uiso 0.5 1 calc R . P D 2
H80B H -0.7937 -0.7384 -0.4414 0.111 Uiso 0.5 1 calc R . P D 2
C81 C -0.7478(16) -0.750(2) -0.487(4) 0.19(3) Uiso 0.5 1 d D U P D 2
H81A H -0.7601 -0.7794 -0.4774 0.228 Uiso 0.5 1 calc R . P D 2
H81B H -0.7485 -0.7431 -0.5583 0.228 Uiso 0.5 1 calc R . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.356(3) . ?
Pd1 Cl2 2.331(3) . ?
Pd1 P1 2.227(3) . ?
Pd1 P2 2.235(3) . ?
P1 C1 1.784(12) . ?
P1 C7 1.822(11) . ?
P1 C14 1.813(11) . ?
P2 C15 1.797(11) . ?
P2 C23 1.793(11) . ?
P2 C29 1.812(11) . ?
O1 C13 1.218(13) . ?
O2 C16 1.185(13) . ?
N1 C13 1.379(14) . ?
N1 C16 1.404(14) . ?
N1 C17 1.453(13) . ?
C1 C2 1.408(15) . ?
C1 C6 1.402(15) . ?
C2 C3 1.386(17) . ?
C3 C4 1.365(19) . ?
C4 C5 1.417(18) . ?
C5 C6 1.382(18) . ?
C7 C8 1.415(15) . ?
C7 C12 1.366(17) . ?
C8 C9 1.398(17) . ?
C9 C10 1.36(2) . ?
C10 C11 1.36(2) . ?
C11 C12 1.390(17) . ?
C13 C14 1.490(16) . ?
C14 C15 1.348(15) . ?
C15 C16 1.516(15) . ?
C17 C18 1.350(16) . ?
C17 C22 1.374(17) . ?
C18 C19 1.378(17) . ?
C19 C20 1.37(2) . ?
C20 C21 1.35(2) . ?
C21 C22 1.377(18) . ?
C23 C24 1.380(15) . ?
C23 C28 1.390(17) . ?
C24 C25 1.383(17) . ?
C25 C26 1.356(18) . ?
C26 C27 1.397(19) . ?
C27 C28 1.386(18) . ?
C29 C30 1.381(15) . ?
C29 C34 1.388(15) . ?
C30 C31 1.388(18) . ?
C31 C32 1.399(18) . ?
C32 C33 1.346(18) . ?
C33 C34 1.389(15) . ?
Pd2 Cl3 2.340(3) . ?
Pd2 Cl4 2.351(2) . ?
Pd2 P3 2.229(3) . ?
Pd2 P4 2.222(3) . ?
P3 C35 1.797(10) . ?
P3 C41 1.810(11) . ?
P3 C48 1.812(11) . ?
P4 C49 1.820(11) . ?
P4 C57 1.813(11) . ?
P4 C63 1.815(10) . ?
O3 C47 1.202(12) . ?
O4 C50 1.182(13) . ?
N2 C47 1.388(14) . ?
N2 C50 1.410(14) . ?
N2 C51 1.425(14) . ?
C35 C36 1.369(14) . ?
C35 C40 1.402(14) . ?
C36 C37 1.381(15) . ?
C37 C38 1.385(18) . ?
C38 C39 1.384(17) . ?
C39 C40 1.396(15) . ?
C41 C42 1.370(14) . ?
C41 C46 1.399(15) . ?
C42 C43 1.384(16) . ?
C43 C44 1.373(17) . ?
C44 C45 1.403(17) . ?
C45 C46 1.379(16) . ?
C47 C48 1.503(15) . ?
C48 C49 1.338(15) . ?
C49 C50 1.516(14) . ?
C51 C52 1.395(16) . ?
C51 C56 1.354(16) . ?
C52 C53 1.405(17) . ?
C53 C54 1.354(18) . ?
C54 C55 1.398(18) . ?
C55 C56 1.381(16) . ?
C57 C58 1.422(15) . ?
C57 C62 1.379(15) . ?
C58 C59 1.339(16) . ?
C59 C60 1.398(18) . ?
C60 C61 1.347(18) . ?
C61 C62 1.398(16) . ?
C63 C64 1.396(15) . ?
C63 C68 1.385(15) . ?
C64 C65 1.375(16) . ?
C65 C66 1.390(18) . ?
C66 C67 1.405(18) . ?
C67 C68 1.380(15) . ?
C69A C70A 1.51(2) . ?
C69A C74A 1.54(2) . ?
C70A C71A 1.49(3) . ?
C71A C72A 1.50(3) . ?
C72A C73A 1.50(3) . ?
C73A C74A 1.51(2) . ?
C75 C76 1.48(2) . ?
C75 C76 1.49(2) 2_455 ?
C76 C75 1.49(2) 3_445 ?
Cl6 C77 1.78(3) . ?
C77 Cl5 1.82(3) . ?
C74B C73B 1.48(3) . ?
C74B C69B 1.54(2) . ?
C73B C72B 1.55(3) . ?
C72B C71B 1.42(3) . ?
C71B C70B 1.47(2) . ?
C70B C69B 1.53(2) . ?
C78 C79 1.53(3) . ?
C78 C83 1.61(3) . ?
C79 C80 1.54(3) . ?
C82 C83 1.59(3) . ?
C82 C81 1.54(3) . ?
C80 C81 1.55(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
Cl2 Pd1 Cl1 93.92(10) . . ?
P1 Pd1 Cl1 174.51(10) . . ?
P1 Pd1 Cl2 86.67(10) . . ?
P1 Pd1 P2 89.33(10) . . ?
P2 Pd1 Cl1 90.27(10) . . ?
P2 Pd1 Cl2 175.42(10) . . ?
C1 P1 Pd1 114.2(3) . . ?
C1 P1 C7 107.3(5) . . ?
C1 P1 C14 103.2(5) . . ?
C7 P1 Pd1 116.9(4) . . ?
C14 P1 Pd1 105.8(4) . . ?
C14 P1 C7 108.4(5) . . ?
C15 P2 Pd1 105.3(4) . . ?
C15 P2 C29 104.5(5) . . ?
C23 P2 Pd1 116.3(4) . . ?
C23 P2 C15 106.9(5) . . ?
C23 P2 C29 106.2(5) . . ?
C29 P2 Pd1 116.5(3) . . ?
C13 N1 C16 111.4(9) . . ?
C13 N1 C17 126.8(9) . . ?
C16 N1 C17 121.8(9) . . ?
C2 C1 P1 121.4(8) . . ?
C6 C1 P1 120.1(9) . . ?
C6 C1 C2 118.4(11) . . ?
C3 C2 C1 120.9(11) . . ?
C4 C3 C2 120.8(12) . . ?
C3 C4 C5 119.0(12) . . ?
C6 C5 C4 120.8(12) . . ?
C5 C6 C1 119.9(11) . . ?
C8 C7 P1 119.3(9) . . ?
C12 C7 P1 120.0(9) . . ?
C12 C7 C8 120.6(10) . . ?
C9 C8 C7 117.9(12) . . ?
C10 C9 C8 120.3(12) . . ?
C11 C10 C9 121.0(11) . . ?
C10 C11 C12 120.4(13) . . ?
C7 C12 C11 119.6(12) . . ?
O1 C13 N1 125.7(11) . . ?
O1 C13 C14 127.8(11) . . ?
N1 C13 C14 106.4(9) . . ?
C13 C14 P1 132.1(8) . . ?
C15 C14 P1 118.9(8) . . ?
C15 C14 C13 109.0(10) . . ?
C14 C15 P2 120.5(8) . . ?
C14 C15 C16 107.8(10) . . ?
C16 C15 P2 131.6(8) . . ?
O2 C16 N1 126.6(10) . . ?
O2 C16 C15 128.3(10) . . ?
N1 C16 C15 105.2(9) . . ?
C18 C17 N1 120.5(11) . . ?
C18 C17 C22 120.4(11) . . ?
C22 C17 N1 119.0(10) . . ?
C17 C18 C19 120.1(12) . . ?
C20 C19 C18 119.7(12) . . ?
C21 C20 C19 120.2(12) . . ?
C20 C21 C22 120.4(13) . . ?
C17 C22 C21 119.3(12) . . ?
C24 C23 P2 119.9(8) . . ?
C24 C23 C28 118.4(11) . . ?
C28 C23 P2 121.6(9) . . ?
C23 C24 C25 121.4(11) . . ?
C26 C25 C24 120.3(12) . . ?
C25 C26 C27 119.5(11) . . ?
C28 C27 C26 120.1(12) . . ?
C27 C28 C23 120.2(12) . . ?
C30 C29 P2 118.9(8) . . ?
C30 C29 C34 119.8(10) . . ?
C34 C29 P2 121.3(8) . . ?
C29 C30 C31 119.2(11) . . ?
C30 C31 C32 119.6(12) . . ?
C33 C32 C31 121.3(11) . . ?
C32 C33 C34 119.1(11) . . ?
C29 C34 C33 120.8(11) . . ?
Cl3 Pd2 Cl4 96.08(9) . . ?
P3 Pd2 Cl3 175.18(10) . . ?
P3 Pd2 Cl4 88.62(9) . . ?
P4 Pd2 Cl3 85.41(10) . . ?
P4 Pd2 Cl4 177.86(10) . . ?
P4 Pd2 P3 89.92(9) . . ?
C35 P3 Pd2 118.0(3) . . ?
C35 P3 C41 107.4(5) . . ?
C35 P3 C48 105.2(5) . . ?
C41 P3 Pd2 113.9(4) . . ?
C41 P3 C48 106.6(5) . . ?
C48 P3 Pd2 104.7(4) . . ?
C49 P4 Pd2 105.7(4) . . ?
C57 P4 Pd2 115.0(3) . . ?
C57 P4 C49 104.5(5) . . ?
C57 P4 C63 107.8(5) . . ?
C63 P4 Pd2 116.1(4) . . ?
C63 P4 C49 106.8(5) . . ?
C47 N2 C50 111.4(9) . . ?
C47 N2 C51 124.9(9) . . ?
C50 N2 C51 123.6(9) . . ?
C36 C35 P3 121.1(8) . . ?
C36 C35 C40 119.1(9) . . ?
C40 C35 P3 119.8(7) . . ?
C35 C36 C37 121.3(10) . . ?
C36 C37 C38 120.2(11) . . ?
C39 C38 C37 119.4(10) . . ?
C38 C39 C40 120.2(10) . . ?
C39 C40 C35 119.7(9) . . ?
C42 C41 P3 119.4(8) . . ?
C42 C41 C46 120.2(10) . . ?
C46 C41 P3 120.4(8) . . ?
C41 C42 C43 120.2(10) . . ?
C44 C43 C42 120.6(10) . . ?
C43 C44 C45 119.3(10) . . ?
C46 C45 C44 120.2(10) . . ?
C45 C46 C41 119.4(10) . . ?
O3 C47 N2 125.6(10) . . ?
O3 C47 C48 128.0(10) . . ?
N2 C47 C48 106.4(9) . . ?
C47 C48 P3 130.7(8) . . ?
C49 C48 P3 121.0(8) . . ?
C49 C48 C47 108.3(9) . . ?
C48 C49 P4 118.7(8) . . ?
C48 C49 C50 109.3(9) . . ?
C50 C49 P4 132.0(8) . . ?
O4 C50 N2 127.3(10) . . ?
O4 C50 C49 128.1(10) . . ?
N2 C50 C49 104.6(9) . . ?
C52 C51 N2 118.1(10) . . ?
C56 C51 N2 120.8(10) . . ?
C56 C51 C52 121.0(10) . . ?
C51 C52 C53 117.9(11) . . ?
C54 C53 C52 121.6(11) . . ?
C53 C54 C55 119.0(11) . . ?
C56 C55 C54 120.3(12) . . ?
C51 C56 C55 120.2(11) . . ?
C58 C57 P4 119.4(8) . . ?
C62 C57 P4 120.0(8) . . ?
C62 C57 C58 119.9(10) . . ?
C59 C58 C57 119.9(11) . . ?
C58 C59 C60 120.2(11) . . ?
C61 C60 C59 120.5(12) . . ?
C60 C61 C62 121.1(12) . . ?
C57 C62 C61 118.4(10) . . ?
C64 C63 P4 120.6(8) . . ?
C68 C63 P4 120.2(8) . . ?
C68 C63 C64 119.2(9) . . ?
C65 C64 C63 120.0(11) . . ?
C64 C65 C66 120.9(12) . . ?
C65 C66 C67 119.2(10) . . ?
C68 C67 C66 119.3(11) . . ?
C67 C68 C63 121.3(11) . . ?
C70A C69A C74A 111(2) . . ?
C71A C70A C69A 123(3) . . ?
C70A C71A C72A 113(4) . . ?
C71A C72A C73A 122(4) . . ?
C72A C73A C74A 115(3) . . ?
C73A C74A C69A 107(3) . . ?
C76 C75 C76 113.2(17) . 2_455 ?
C75 C76 C75 114.0(17) . 3_445 ?
Cl6 C77 Cl5 108.3(19) . . ?
C73B C74B C69B 115(3) . . ?
C74B C73B C72B 112(3) . . ?
C71B C72B C73B 110(3) . . ?
C72B C71B C70B 121(3) . . ?
C71B C70B C69B 115(3) . . ?
C70B C69B C74B 119(3) . . ?
C79 C78 C83 101(3) . . ?
C78 C79 C80 98(3) . . ?
C81 C82 C83 104(2) . . ?
C82 C83 C78 92(3) . . ?
C79 C80 C81 121(4) . . ?
C82 C81 C80 92(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(4)
2 0.45(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_wyx080-1
_database_code_depnum_ccdc_archive 'CCDC 1847926'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H50 Au N2 O4 P4, 2.5(C H2 Cl2), F6 P'
_chemical_formula_sum            'C70.50 H55 Au Cl5 F6 N2 O4 P5'
_chemical_formula_weight         1637.23
_chemical_melting_point          ?
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'
Au Au -2.0133 8.8022 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3647(4)
_cell_length_b                   14.5914(7)
_cell_length_c                   19.3008(8)
_cell_angle_alpha                95.619(3)
_cell_angle_beta                 108.526(3)
_cell_angle_gamma                97.034(3)
_cell_volume                     3504.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45782
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      1.98
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.469
_exptl_absorpt_correction_T_max  0.7769
_exptl_absorpt_correction_T_min  0.4707
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'bluish violet'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1634
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.1289
-1 0 1 0.1157
0 0 -1 0.1494
0 0 1 0.1813
-1 0 -2 0.1668
0 1 0 0.0517
0 -1 0 0.0517
-1 0 0 0.1588

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.882
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25374
_diffrn_reflns_point_group_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.746
_diffrn_reflns_theta_min         2.237
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8350
_reflns_number_total             11692
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.070
_refine_diff_density_min         -2.908
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         11692
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0909
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1952P)²+0.9972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2343
_refine_ls_wR_factor_ref         0.2672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl6-Cl5
 2.9 with sigma of 0.02
 Cl6-C71 = Cl5-C71
 1.76 with sigma of 0.02
 Cl4-C70B = Cl3B-C70B = Cl4-C70A = C70A-Cl3A
 1.76 with sigma of 0.02
 Cl4-Cl3B = Cl4-Cl3A
 2.9 with sigma of 0.02
 C62-C57
 1.39 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N15 \\sim C47 \\sim C50 \\sim C51: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uiso(Cl3A) = Uiso(C70A)
4. Others
 Fixed Sof: Cl5(0.5) Cl6(0.5) C71(0.5) H71A(0.5) H71B(0.5) Cl3A(0.2) C70A(0.2)
 H70A(0.2) H70B(0.2) C70B(0.8) H70C(0.8) H70D(0.8) Cl3B(0.8)
5.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C69(H69A,H69B), C70A(H70A,H70B), C70B(H70C,H70D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55),
 C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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
Au1 Au 0.70460(3) 0.74790(3) 0.72198(2) 0.05484(19) Uani 1 1 d . . . . .
P1 P 0.6380(2) 0.8480(2) 0.63223(16) 0.0528(6) Uani 1 1 d . . . . .
P2 P 0.5286(2) 0.6583(2) 0.68455(16) 0.0549(6) Uani 1 1 d . . . . .
P3 P 0.8480(2) 0.6586(2) 0.73796(16) 0.0544(6) Uani 1 1 d . . . . .
P4 P 0.8088(2) 0.8467(2) 0.83498(16) 0.0576(7) Uani 1 1 d . . . . .
O10 O 0.4130(7) 0.9064(6) 0.5166(5) 0.073(2) Uani 1 1 d . . . . .
O11 O 1.1026(7) 0.6415(6) 0.8391(5) 0.073(2) Uani 1 1 d . . . . .
O13 O 1.0546(7) 0.9082(6) 0.9636(5) 0.076(2) Uani 1 1 d . . . . .
O14 O 0.2671(7) 0.6397(6) 0.5752(6) 0.075(2) Uani 1 1 d . . . . .
N7 N 0.3127(9) 0.7767(7) 0.5322(6) 0.068(3) Uani 1 1 d . . . . .
N15 N 1.1127(9) 0.7793(8) 0.9139(6) 0.070(3) Uani 1 1 d . U . . .
C1 C 0.6836(9) 0.8536(8) 0.5542(7) 0.060(3) Uani 1 1 d . . . . .
C2 C 0.7802(11) 0.8204(10) 0.5611(8) 0.076(3) Uani 1 1 d . . . . .
H2 H 0.8161 0.7959 0.6044 0.091 Uiso 1 1 calc R . . . .
C3 C 0.8229(12) 0.8236(11) 0.5047(8) 0.082(4) Uani 1 1 d . . . . .
H3 H 0.8869 0.7993 0.5083 0.098 Uiso 1 1 calc R . . . .
C4 C 0.7729(12) 0.8616(11) 0.4442(9) 0.085(4) Uani 1 1 d . . . . .
H4 H 0.8048 0.8665 0.4069 0.102 Uiso 1 1 calc R . . . .
C5 C 0.6780(10) 0.8929(9) 0.4354(8) 0.069(3) Uani 1 1 d . . . . .
H5 H 0.6426 0.9160 0.3912 0.083 Uiso 1 1 calc R . . . .
C6 C 0.6337(9) 0.8908(8) 0.4915(6) 0.057(2) Uani 1 1 d . . . . .
H6 H 0.5694 0.9150 0.4868 0.068 Uiso 1 1 calc R . . . .
C7 C 0.6298(8) 0.9660(8) 0.6656(6) 0.055(2) Uani 1 1 d . . . . .
C8 C 0.6836(10) 1.0424(8) 0.6485(8) 0.069(3) Uani 1 1 d . . . . .
H8 H 0.7271 1.0357 0.6184 0.082 Uiso 1 1 calc R . . . .
C9 C 0.6712(14) 1.1311(9) 0.6775(9) 0.085(4) Uani 1 1 d . . . . .
H9 H 0.7079 1.1844 0.6661 0.102 Uiso 1 1 calc R . . . .
C10 C 0.6107(13) 1.1450(11) 0.7204(10) 0.093(5) Uani 1 1 d . . . . .
H10 H 0.6041 1.2061 0.7384 0.111 Uiso 1 1 calc R . . . .
C11 C 0.5587(12) 1.0668(12) 0.7371(9) 0.088(4) Uani 1 1 d . . . . .
H11 H 0.5162 1.0745 0.7678 0.106 Uiso 1 1 calc R . . . .
C12 C 0.5668(11) 0.9792(9) 0.7106(8) 0.072(3) Uani 1 1 d . . . . .
H12 H 0.5297 0.9266 0.7227 0.086 Uiso 1 1 calc R . . . .
C13 C 0.4065(9) 0.8376(8) 0.5442(7) 0.060(3) Uani 1 1 d . . . . .
C14 C 0.4967(9) 0.7997(7) 0.5953(6) 0.054(2) Uani 1 1 d . . . . .
C15 C 0.4532(9) 0.7223(8) 0.6188(6) 0.058(3) Uani 1 1 d . . . . .
C16 C 0.3341(8) 0.7057(9) 0.5727(7) 0.065(3) Uani 1 1 d . . . . .
C17 C 0.2118(10) 0.7889(10) 0.4855(7) 0.066(3) Uani 1 1 d . . . . .
C18 C 0.1719(10) 0.8680(10) 0.4981(8) 0.076(3) Uani 1 1 d . . . . .
H18 H 0.2101 0.9134 0.5400 0.091 Uiso 1 1 calc R . . . .
C19 C 0.0771(12) 0.8816(13) 0.4507(11) 0.099(5) Uani 1 1 d . . . . .
H19 H 0.0491 0.9363 0.4607 0.119 Uiso 1 1 calc R . . . .
C20 C 0.0202(12) 0.8186(16) 0.3883(12) 0.108(6) Uani 1 1 d . . . . .
H20 H -0.0433 0.8308 0.3534 0.129 Uiso 1 1 calc R . . . .
C21 C 0.0613(17) 0.734(2) 0.3785(13) 0.135(9) Uani 1 1 d . . . . .
H21 H 0.0206 0.6864 0.3390 0.162 Uiso 1 1 calc R . . . .
C22 C 0.1564(12) 0.7212(13) 0.4239(9) 0.090(4) Uani 1 1 d . . . . .
H22 H 0.1856 0.6670 0.4145 0.108 Uiso 1 1 calc R . . . .
C23 C 0.4565(10) 0.6497(9) 0.7498(7) 0.066(3) Uani 1 1 d . . . . .
C24 C 0.4733(11) 0.5814(11) 0.7950(8) 0.079(4) Uani 1 1 d . . . . .
H24 H 0.5164 0.5360 0.7893 0.095 Uiso 1 1 calc R . . . .
C25 C 0.4257(17) 0.5811(14) 0.8486(10) 0.104(5) Uani 1 1 d . . . . .
H25 H 0.4332 0.5325 0.8783 0.125 Uiso 1 1 calc R . . . .
C26 C 0.3668(14) 0.6501(13) 0.8607(9) 0.095(5) Uani 1 1 d . . . . .
H26 H 0.3368 0.6499 0.8992 0.114 Uiso 1 1 calc R . . . .
C27 C 0.3535(11) 0.7168(12) 0.8165(9) 0.085(4) Uani 1 1 d . . . . .
H27 H 0.3127 0.7635 0.8236 0.102 Uiso 1 1 calc R . . . .
C28 C 0.3975(10) 0.7186(10) 0.7616(8) 0.071(3) Uani 1 1 d . . . . .
H28 H 0.3880 0.7668 0.7315 0.085 Uiso 1 1 calc R . . . .
C29 C 0.5166(10) 0.5285(12) 0.6412(7) 0.099(6) Uani 1 1 d . U . . .
C30 C 0.5867(11) 0.5191(10) 0.6050(9) 0.080(4) Uani 1 1 d . U . . .
H30 H 0.6399 0.5696 0.6065 0.096 Uiso 1 1 calc R . . . .
C31 C 0.5778(14) 0.4341(12) 0.5664(9) 0.096(5) Uani 1 1 d . U . . .
H31 H 0.6284 0.4209 0.5432 0.116 Uiso 1 1 calc R . . . .
C32 C 0.4924(19) 0.3672(13) 0.5620(11) 0.109(6) Uani 1 1 d . U . . .
H32 H 0.4886 0.3057 0.5389 0.131 Uiso 1 1 calc R . . . .
C33 C 0.4143(19) 0.3853(12) 0.5890(11) 0.113(6) Uani 1 1 d . U . . .
H33 H 0.3554 0.3381 0.5833 0.135 Uiso 1 1 calc R . . . .
C34 C 0.4217(14) 0.4758(11) 0.6259(9) 0.092(4) Uani 1 1 d . U . . .
H34 H 0.3644 0.4968 0.6385 0.110 Uiso 1 1 calc R . . . .
C35 C 0.8256(9) 0.5418(8) 0.7650(6) 0.061(3) Uani 1 1 d . . . . .
C36 C 0.8850(15) 0.4765(11) 0.7577(10) 0.093(5) Uani 1 1 d . . . . .
H36 H 0.9419 0.4885 0.7386 0.111 Uiso 1 1 calc R . . . .
C37 C 0.861(2) 0.3893(11) 0.7792(13) 0.119(8) Uani 1 1 d . . . . .
H37 H 0.9011 0.3420 0.7726 0.143 Uiso 1 1 calc R . . . .
C38 C 0.7861(15) 0.3703(10) 0.8075(11) 0.095(5) Uani 1 1 d . . . . .
H38 H 0.7765 0.3126 0.8254 0.114 Uiso 1 1 calc R . . . .
C39 C 0.7218(16) 0.4348(13) 0.8112(13) 0.115(6) Uani 1 1 d . . . . .
H39 H 0.6599 0.4189 0.8245 0.137 Uiso 1 1 calc R . . . .
C40 C 0.7470(12) 0.5254(12) 0.7954(10) 0.090(5) Uani 1 1 d . . . . .
H40 H 0.7101 0.5739 0.8056 0.108 Uiso 1 1 calc R . . . .
C41 C 0.9147(9) 0.6448(8) 0.6701(7) 0.060(3) Uani 1 1 d . . . . .
C42 C 1.0021(10) 0.7111(9) 0.6730(7) 0.068(3) Uani 1 1 d . . . . .
H42 H 1.0314 0.7605 0.7132 0.082 Uiso 1 1 calc R . . . .
C43 C 1.0448(11) 0.7035(11) 0.6165(9) 0.079(4) Uani 1 1 d . . . . .
H43 H 1.1040 0.7477 0.6179 0.095 Uiso 1 1 calc R . . . .
C44 C 1.0022(13) 0.6325(11) 0.5588(9) 0.084(4) Uani 1 1 d . . . . .
H44 H 1.0319 0.6284 0.5202 0.101 Uiso 1 1 calc R . . . .
C45 C 0.9178(12) 0.5676(11) 0.5555(9) 0.087(4) Uani 1 1 d . . . . .
H45 H 0.8892 0.5186 0.5150 0.104 Uiso 1 1 calc R . . . .
C46 C 0.8724(12) 0.5734(11) 0.6133(8) 0.081(4) Uani 1 1 d . . . . .
H46 H 0.8139 0.5283 0.6120 0.097 Uiso 1 1 calc R . . . .
C47 C 1.0585(9) 0.7092(9) 0.8574(7) 0.063(3) Uani 1 1 d . U . . .
C48 C 0.9473(9) 0.7250(8) 0.8206(6) 0.060(3) Uani 1 1 d . . . . .
C49 C 0.9333(9) 0.7983(9) 0.8594(7) 0.062(3) Uani 1 1 d . . . . .
C50 C 1.0367(9) 0.8386(9) 0.9208(7) 0.064(3) Uani 1 1 d . U . . .
C51 C 1.2165(9) 0.7946(9) 0.9647(6) 0.061(3) Uani 1 1 d . U . . .
C52 C 1.2486(12) 0.7234(13) 1.0075(9) 0.089(4) Uani 1 1 d . . . . .
H52 H 1.2026 0.6658 1.0010 0.106 Uiso 1 1 calc R . . . .
C53 C 1.3530(13) 0.7421(15) 1.0608(9) 0.098(5) Uani 1 1 d . . . . .
H53 H 1.3776 0.6974 1.0921 0.117 Uiso 1 1 calc R . . . .
C54 C 1.4177(13) 0.8243(16) 1.0668(10) 0.111(7) Uani 1 1 d . . . . .
H54 H 1.4874 0.8363 1.1025 0.133 Uiso 1 1 calc R . . . .
C55 C 1.3844(12) 0.8892(12) 1.0230(10) 0.092(4) Uani 1 1 d . . . . .
H55 H 1.4313 0.9456 1.0276 0.110 Uiso 1 1 calc R . . . .
C56 C 1.2806(11) 0.8733(12) 0.9705(9) 0.083(4) Uani 1 1 d . . . . .
H56 H 1.2572 0.9188 0.9396 0.100 Uiso 1 1 calc R . . . .
C57 C 0.8596(8) 0.9678(9) 0.8247(7) 0.077(4) Uani 1 1 d D U . . .
C58 C 0.8385(11) 1.0445(10) 0.8648(8) 0.076(3) Uani 1 1 d . U . . .
H58 H 0.7969 1.0370 0.8962 0.091 Uiso 1 1 calc R . . . .
C59 C 0.8812(14) 1.1293(11) 0.8559(10) 0.090(4) Uani 1 1 d . U . . .
H59 H 0.8681 1.1836 0.8808 0.108 Uiso 1 1 calc R . . . .
C60 C 0.9431(16) 1.1391(13) 0.8117(11) 0.107(6) Uani 1 1 d . U . . .
H60 H 0.9718 1.2002 0.8072 0.128 Uiso 1 1 calc R . . . .
C61 C 0.9651(12) 1.0655(11) 0.7743(10) 0.090(4) Uani 1 1 d . U . . .
H61 H 1.0075 1.0732 0.7434 0.108 Uiso 1 1 calc R . . . .
C62 C 0.9225(14) 0.9790(10) 0.7835(8) 0.090(4) Uani 1 1 d D U . . .
H62 H 0.9382 0.9252 0.7598 0.109 Uiso 1 1 calc R . . . .
C63 C 0.7650(9) 0.8523(8) 0.9139(7) 0.061(3) Uani 1 1 d . . . . .
C64 C 0.6564(12) 0.8263(12) 0.9014(9) 0.089(5) Uani 1 1 d . . . . .
H64 H 0.6097 0.8026 0.8527 0.106 Uiso 1 1 calc R . . . .
C65 C 0.6152(13) 0.8344(12) 0.9586(10) 0.098(5) Uani 1 1 d . . . . .
H65 H 0.5407 0.8163 0.9487 0.117 Uiso 1 1 calc R . . . .
C66 C 0.6795(14) 0.8677(13) 1.0280(9) 0.098(5) Uani 1 1 d . . . . .
H66 H 0.6507 0.8728 1.0671 0.118 Uiso 1 1 calc R . . . .
C67 C 0.7895(12) 0.8947(11) 1.0424(8) 0.081(4) Uani 1 1 d . . . . .
H67 H 0.8349 0.9180 1.0915 0.098 Uiso 1 1 calc R . . . .
C68 C 0.8323(10) 0.8880(9) 0.9864(7) 0.069(3) Uani 1 1 d . . . . .
H68 H 0.9066 0.9073 0.9966 0.083 Uiso 1 1 calc R . . . .
Cl5 Cl 0.7227(18) 0.5370(16) 0.0008(15) 0.239(10) Uiso 0.5 1 d D . P . .
Cl6 Cl 0.9347(15) 0.6360(13) 0.0041(12) 0.204(7) Uiso 0.5 1 d D . P . .
C71 C 0.813(3) 0.641(2) 0.020(3) 0.16(2) Uiso 0.5 1 d D . P . .
H71A H 0.8294 0.6670 0.0720 0.193 Uiso 0.5 1 calc R . P . .
H71B H 0.7766 0.6859 -0.0107 0.193 Uiso 0.5 1 calc R . P . .
Cl4 Cl 1.5711(8) 0.6911(6) 1.2407(6) 0.196(4) Uani 1 1 d D . . . .
Cl1 Cl 0.8427(7) 0.5744(7) 0.3645(5) 0.183(3) Uani 1 1 d . . . . .
Cl2 Cl 0.8411(6) 0.5618(6) 0.2156(4) 0.159(3) Uani 1 1 d . . . . .
C69 C 0.8407(19) 0.4997(14) 0.2878(12) 0.116(6) Uani 1 1 d . . . . .
H69A H 0.9041 0.4679 0.3010 0.139 Uiso 1 1 calc R . . . .
H69B H 0.7759 0.4515 0.2721 0.139 Uiso 1 1 calc R . . . .
Cl3A Cl 1.771(4) 0.673(7) 1.215(6) 0.35(5) Uiso 0.2 1 d D . P A 1
P5 P 0.2390(4) 0.9666(4) 0.7443(2) 0.0928(12) Uani 1 1 d . . . . .
F1 F 0.1326(11) 0.9664(11) 0.6801(7) 0.156(5) Uani 1 1 d . . . . .
F2 F 0.2656(15) 0.8855(12) 0.6974(9) 0.194(8) Uani 1 1 d . . . . .
F3 F 0.2932(12) 1.0398(11) 0.7077(9) 0.161(6) Uani 1 1 d . . . . .
F4 F 0.2144(12) 1.0486(12) 0.7930(7) 0.161(6) Uani 1 1 d . . . . .
F5 F 0.1839(14) 0.8969(12) 0.7847(10) 0.187(7) Uani 1 1 d . . . . .
F6 F 0.3490(10) 0.9675(11) 0.8090(6) 0.154(5) Uani 1 1 d . . . . .
C70A C 1.708(5) 0.69(2) 1.282(4) 0.35(5) Uiso 0.2 1 d D . P A 1
H70A H 1.7435 0.7444 1.3166 0.425 Uiso 0.2 1 calc R . P A 1
H70B H 1.7165 0.6333 1.3103 0.425 Uiso 0.2 1 calc R . P A 1
C70B C 1.672(3) 0.736(2) 1.2083(14) 0.196(17) Uiso 0.8 1 d D . P A 2
H70C H 1.7417 0.7216 1.2377 0.236 Uiso 0.8 1 calc R . P A 2
H70D H 1.6770 0.8049 1.2104 0.236 Uiso 0.8 1 calc R . P A 2
Cl3B Cl 1.6316(14) 0.6803(11) 1.1147(8) 0.252(6) Uiso 0.8 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.400(3) . ?
Au1 P2 2.398(3) . ?
Au1 P3 2.404(3) . ?
Au1 P4 2.395(3) . ?
P1 C1 1.802(12) . ?
P1 C7 1.807(11) . ?
P1 C14 1.814(12) . ?
P2 C15 1.774(13) . ?
P2 C23 1.817(12) . ?
P2 C29 1.960(15) . ?
P3 C35 1.847(12) . ?
P3 C41 1.813(12) . ?
P3 C48 1.812(12) . ?
P4 C49 1.828(11) . ?
P4 C57 1.867(15) . ?
P4 C63 1.796(12) . ?
O10 C13 1.189(14) . ?
O11 C47 1.286(14) . ?
O13 C50 1.192(14) . ?
O14 C16 1.247(15) . ?
N7 C13 1.384(16) . ?
N7 C16 1.362(17) . ?
N7 C17 1.408(17) . ?
N15 C47 1.363(16) . ?
N15 C50 1.441(16) . ?
N15 C51 1.398(15) . ?
C1 C2 1.405(17) . ?
C1 C6 1.381(17) . ?
C2 C3 1.381(19) . ?
C3 C4 1.36(2) . ?
C4 C5 1.37(2) . ?
C5 C6 1.392(16) . ?
C7 C8 1.376(17) . ?
C7 C12 1.406(17) . ?
C8 C9 1.408(19) . ?
C9 C10 1.35(2) . ?
C10 C11 1.38(2) . ?
C11 C12 1.36(2) . ?
C13 C14 1.498(16) . ?
C14 C15 1.387(16) . ?
C15 C16 1.533(16) . ?
C17 C18 1.361(19) . ?
C17 C22 1.40(2) . ?
C18 C19 1.36(2) . ?
C19 C20 1.38(3) . ?
C20 C21 1.43(3) . ?
C21 C22 1.34(3) . ?
C23 C24 1.380(19) . ?
C23 C28 1.395(18) . ?
C24 C25 1.38(2) . ?
C25 C26 1.40(3) . ?
C26 C27 1.35(2) . ?
C27 C28 1.366(19) . ?
C29 C30 1.346(17) . ?
C29 C34 1.329(18) . ?
C30 C31 1.355(19) . ?
C31 C32 1.38(3) . ?
C32 C33 1.35(3) . ?
C33 C34 1.41(2) . ?
C35 C36 1.339(19) . ?
C35 C40 1.364(18) . ?
C36 C37 1.41(2) . ?
C37 C38 1.30(3) . ?
C38 C39 1.36(3) . ?
C39 C40 1.41(2) . ?
C41 C42 1.405(17) . ?
C41 C46 1.359(18) . ?
C42 C43 1.38(2) . ?
C43 C44 1.36(2) . ?
C44 C45 1.36(2) . ?
C45 C46 1.429(18) . ?
C47 C48 1.487(16) . ?
C48 C49 1.312(17) . ?
C49 C50 1.512(15) . ?
C51 C52 1.41(2) . ?
C51 C56 1.32(2) . ?
C52 C53 1.42(2) . ?
C53 C54 1.36(3) . ?
C54 C55 1.35(3) . ?
C55 C56 1.41(2) . ?
C57 C58 1.405(17) . ?
C57 C62 1.335(15) . ?
C58 C59 1.35(2) . ?
C59 C60 1.37(3) . ?
C60 C61 1.35(3) . ?
C61 C62 1.37(2) . ?
C63 C64 1.390(18) . ?
C63 C68 1.407(17) . ?
C64 C65 1.38(2) . ?
C65 C66 1.34(2) . ?
C66 C67 1.40(2) . ?
C67 C68 1.375(18) . ?
Cl5 C71 1.748(19) . ?
Cl6 C71 1.752(19) . ?
Cl4 C70A 1.77(2) . ?
Cl4 C70B 1.742(19) . ?
Cl1 C69 1.74(2) . ?
Cl2 C69 1.74(2) . ?
Cl2 Cl3A 1.97(8) 1_454 ?
Cl3A Cl2 1.97(8) 1_656 ?
Cl3A C70A 1.76(2) . ?
P5 F1 1.561(12) . ?
P5 F2 1.565(14) . ?
P5 F3 1.566(12) . ?
P5 F4 1.578(14) . ?
P5 F5 1.589(14) . ?
P5 F6 1.595(13) . ?
C70B Cl3B 1.790(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 P3 130.56(10) . . ?
P2 Au1 P1 89.03(10) . . ?
P2 Au1 P3 115.47(10) . . ?
P4 Au1 P1 107.09(10) . . ?
P4 Au1 P2 130.99(10) . . ?
P4 Au1 P3 88.83(10) . . ?
C1 P1 Au1 120.9(4) . . ?
C1 P1 C7 107.0(5) . . ?
C1 P1 C14 106.5(5) . . ?
C7 P1 Au1 117.9(4) . . ?
C7 P1 C14 99.7(5) . . ?
C14 P1 Au1 101.8(4) . . ?
C15 P2 Au1 102.1(4) . . ?
C15 P2 C23 103.8(6) . . ?
C15 P2 C29 111.1(7) . . ?
C23 P2 Au1 120.4(4) . . ?
C23 P2 C29 103.9(5) . . ?
C29 P2 Au1 114.9(4) . . ?
C35 P3 Au1 116.6(4) . . ?
C41 P3 Au1 122.0(4) . . ?
C41 P3 C35 105.7(6) . . ?
C48 P3 Au1 101.0(4) . . ?
C48 P3 C35 103.1(6) . . ?
C48 P3 C41 106.2(6) . . ?
C49 P4 Au1 101.6(4) . . ?
C49 P4 C57 100.2(5) . . ?
C57 P4 Au1 115.3(4) . . ?
C63 P4 Au1 121.0(4) . . ?
C63 P4 C49 107.7(6) . . ?
C63 P4 C57 108.4(5) . . ?
C13 N7 C17 124.0(11) . . ?
C16 N7 C13 109.5(11) . . ?
C16 N7 C17 126.5(10) . . ?
C47 N15 C50 106.6(10) . . ?
C47 N15 C51 132.2(11) . . ?
C51 N15 C50 120.8(10) . . ?
C2 C1 P1 115.5(10) . . ?
C6 C1 P1 125.1(9) . . ?
C6 C1 C2 119.4(11) . . ?
C3 C2 C1 119.8(14) . . ?
C4 C3 C2 119.6(14) . . ?
C3 C4 C5 121.9(14) . . ?
C4 C5 C6 119.5(13) . . ?
C1 C6 C5 119.8(11) . . ?
C8 C7 P1 122.1(9) . . ?
C8 C7 C12 119.6(11) . . ?
C12 C7 P1 118.3(9) . . ?
C7 C8 C9 117.1(14) . . ?
C10 C9 C8 124.1(15) . . ?
C9 C10 C11 117.4(13) . . ?
C12 C11 C10 121.5(15) . . ?
C11 C12 C7 120.3(13) . . ?
O10 C13 N7 125.0(11) . . ?
O10 C13 C14 126.8(10) . . ?
N7 C13 C14 108.2(10) . . ?
C13 C14 P1 129.2(8) . . ?
C15 C14 P1 122.5(9) . . ?
C15 C14 C13 107.9(10) . . ?
C14 C15 P2 124.4(9) . . ?
C14 C15 C16 104.6(11) . . ?
C16 C15 P2 130.9(9) . . ?
O14 C16 N7 125.9(11) . . ?
O14 C16 C15 124.8(12) . . ?
N7 C16 C15 109.2(10) . . ?
C18 C17 N7 119.9(12) . . ?
C18 C17 C22 120.9(13) . . ?
C22 C17 N7 119.1(12) . . ?
C19 C18 C17 119.7(15) . . ?
C18 C19 C20 122.1(16) . . ?
C19 C20 C21 116.9(16) . . ?
C22 C21 C20 121.3(19) . . ?
C21 C22 C17 118.9(17) . . ?
C24 C23 P2 118.7(10) . . ?
C24 C23 C28 120.1(12) . . ?
C28 C23 P2 120.6(10) . . ?
C25 C24 C23 118.0(15) . . ?
C24 C25 C26 122.0(16) . . ?
C27 C26 C25 118.5(15) . . ?
C26 C27 C28 121.4(15) . . ?
C27 C28 C23 119.9(14) . . ?
C30 C29 P2 111.9(10) . . ?
C34 C29 P2 115.7(12) . . ?
C34 C29 C30 126.3(12) . . ?
C29 C30 C31 116.7(15) . . ?
C30 C31 C32 117.5(16) . . ?
C33 C32 C31 123.1(16) . . ?
C32 C33 C34 118.7(17) . . ?
C29 C34 C33 113.5(17) . . ?
C36 C35 P3 122.4(11) . . ?
C36 C35 C40 120.7(13) . . ?
C40 C35 P3 116.9(10) . . ?
C35 C36 C37 118.0(16) . . ?
C38 C37 C36 123.4(16) . . ?
C37 C38 C39 118.5(16) . . ?
C38 C39 C40 120.0(17) . . ?
C35 C40 C39 118.5(15) . . ?
C42 C41 P3 120.4(9) . . ?
C46 C41 P3 118.1(9) . . ?
C46 C41 C42 121.2(12) . . ?
C43 C42 C41 119.0(12) . . ?
C44 C43 C42 120.3(13) . . ?
C45 C44 C43 121.3(13) . . ?
C44 C45 C46 119.7(14) . . ?
C41 C46 C45 118.5(14) . . ?
O11 C47 N15 122.3(11) . . ?
O11 C47 C48 126.7(11) . . ?
N15 C47 C48 110.9(10) . . ?
C47 C48 P3 128.0(9) . . ?
C49 C48 P3 125.3(9) . . ?
C49 C48 C47 106.7(10) . . ?
C48 C49 P4 123.2(9) . . ?
C48 C49 C50 109.6(10) . . ?
C50 C49 P4 127.0(9) . . ?
O13 C50 N15 126.5(11) . . ?
O13 C50 C49 127.6(12) . . ?
N15 C50 C49 105.8(10) . . ?
N15 C51 C52 117.8(12) . . ?
C56 C51 N15 119.5(13) . . ?
C56 C51 C52 122.7(13) . . ?
C51 C52 C53 116.7(16) . . ?
C54 C53 C52 119.8(18) . . ?
C55 C54 C53 121.2(17) . . ?
C54 C55 C56 120.3(17) . . ?
C51 C56 C55 119.2(16) . . ?
C58 C57 P4 119.8(11) . . ?
C62 C57 P4 118.4(9) . . ?
C62 C57 C58 121.6(15) . . ?
C59 C58 C57 115.8(15) . . ?
C58 C59 C60 121.5(16) . . ?
C61 C60 C59 122.7(16) . . ?
C60 C61 C62 116.1(17) . . ?
C57 C62 C61 122.2(16) . . ?
C64 C63 P4 117.5(10) . . ?
C64 C63 C68 118.3(12) . . ?
C68 C63 P4 124.0(9) . . ?
C65 C64 C63 121.1(15) . . ?
C66 C65 C64 120.7(15) . . ?
C65 C66 C67 119.6(14) . . ?
C68 C67 C66 120.9(14) . . ?
C67 C68 C63 119.5(13) . . ?
Cl5 C71 Cl6 117.8(18) . . ?
C69 Cl2 Cl3A 114(3) . 1_454 ?
Cl2 C69 Cl1 110.4(12) . . ?
C70A Cl3A Cl2 115(10) . 1_656 ?
F1 P5 F2 89.9(8) . . ?
F1 P5 F3 87.1(9) . . ?
F1 P5 F4 91.2(8) . . ?
F1 P5 F5 93.5(10) . . ?
F1 P5 F6 179.0(9) . . ?
F2 P5 F3 90.1(11) . . ?
F2 P5 F4 178.9(9) . . ?
F2 P5 F5 92.9(12) . . ?
F2 P5 F6 89.6(9) . . ?
F3 P5 F4 89.8(9) . . ?
F3 P5 F5 176.9(10) . . ?
F3 P5 F6 92.0(8) . . ?
F4 P5 F5 87.1(10) . . ?
F4 P5 F6 89.2(9) . . ?
F5 P5 F6 87.4(8) . . ?
Cl3A C70A Cl4 111.3(18) . . ?
Cl4 C70B Cl3B 104.5(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_wyx080-1            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.882 Note  
RESPONSE: Twinned crystal - only reflections of one domain used for refinement
;
####################################################################### 
# 
# 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_wyx-10_cyhex
_database_code_depnum_ccdc_archive 'CCDC 1847929'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H50 N2 O4 P4 Pd, C H2 Cl2'
_chemical_formula_sum            'C69 H52 Cl2 N2 O4 P4 Pd'
_chemical_formula_weight         1274.30
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   23.3882(11)
_cell_length_b                   11.1956(3)
_cell_length_c                   21.9982(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.454(4)
_cell_angle_gamma                90
_cell_volume                     5711.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30528
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.9314
_exptl_absorpt_correction_T_min  0.8618
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Stoe XRed'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0630
-1 0 0 0.0910
0 0 1 0.0480
0 0 -1 0.0770
0 1 0 0.1410
0 -1 0 0.1560

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25025
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.177
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    0.839
_reflns_Friedel_fraction_max     0.833
_reflns_number_gt                8476
_reflns_number_total             10274
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 3180 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_coef       0.00143(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         10274
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1211
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2B-C69B = Cl1B-C69B
 1.76 with sigma of 0.02
 H69A-H43_$1
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(Cl1B) = Uiso(Cl2B) = Uiso(C69B)
4. Others
 Fixed Sof: C23A(0.5) C24A(0.5) H24A(0.5) C25A(0.5) H25A(0.5) C26A(0.5)
 H26A(0.5) C27A(0.5) H27A(0.5) C28A(0.5) H28A(0.5) Cl1B(0.25) Cl1A(0.75)
 Cl2A(0.75) C26B(0.5) H26B(0.5) C24B(0.5) H24B(0.5) C25B(0.5) H25B(0.5)
 C69A(0.75) H69C(0.75) H69D(0.75) C27B(0.5) H27B(0.5) C28B(0.5) H28B(0.5)
 Cl2B(0.25) C69B(0.25) H69A(0.25) H69B(0.25) C23B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C69A(H69C,H69D), C69B(H69A,H69B)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
 C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C40(H40), C41(H41), C42(H42), C43(H43),
 C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61),
 C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C26B(H26B),
 C24B(H24B), C25B(H25B), C27B(H27B), C28B(H28B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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
Pd1 Pd -0.99279(2) -0.02146(5) -0.29409(3) 0.01842(15) Uani 1 1 d . . . . .
P1 P -0.96657(9) -0.18047(18) -0.35636(9) 0.0208(4) Uani 1 1 d . . . . .
P2 P -1.08753(8) -0.05524(19) -0.33991(9) 0.0201(4) Uani 1 1 d . . . . .
P3 P -1.02145(8) 0.13151(17) -0.22995(9) 0.0205(4) Uani 1 1 d . . . . .
P4 P -0.89749(8) 0.02466(19) -0.25166(9) 0.0210(4) Uani 1 1 d . . . . .
O1 O -1.0093(3) -0.4011(6) -0.4587(3) 0.0346(14) Uani 1 1 d . . . . .
O2 O -1.1803(2) -0.2032(6) -0.4430(3) 0.0329(15) Uani 1 1 d . . . . .
O3 O -0.9843(3) 0.3500(5) -0.1274(3) 0.0326(14) Uani 1 1 d . . . . .
O4 O -0.8078(3) 0.1718(6) -0.1438(3) 0.0301(15) Uani 1 1 d . . . . .
N1 N -1.1027(3) -0.3244(6) -0.4604(3) 0.0222(14) Uani 1 1 d . . . . .
N2 N -0.8883(3) 0.2816(6) -0.1237(3) 0.0225(14) Uani 1 1 d . . . . .
C1 C -1.0427(3) -0.3298(7) -0.4396(4) 0.0226(16) Uani 1 1 d . . . . .
C2 C -1.0316(3) -0.2365(7) -0.3944(4) 0.0221(17) Uani 1 1 d . . . . .
C3 C -1.0841(3) -0.1769(7) -0.3901(4) 0.0213(17) Uani 1 1 d . . . . .
C4 C -1.1294(4) -0.2302(7) -0.4315(4) 0.0233(17) Uani 1 1 d . . . . .
C5 C -1.1316(3) -0.3920(7) -0.5104(4) 0.0228(17) Uani 1 1 d . . . . .
C6 C -1.1870(4) -0.4345(7) -0.5065(4) 0.0277(18) Uani 1 1 d . . . . .
H6 H -1.2042 -0.4247 -0.4700 0.033 Uiso 1 1 calc R . . . .
C7 C -1.2165(4) -0.4915(8) -0.5572(5) 0.035(2) Uani 1 1 d . . . . .
H7 H -1.2544 -0.5207 -0.5554 0.042 Uiso 1 1 calc R . . . .
C8 C -1.1918(4) -0.5064(8) -0.6099(5) 0.037(2) Uani 1 1 d . . . . .
H8 H -1.2127 -0.5447 -0.6444 0.044 Uiso 1 1 calc R . . . .
C9 C -1.1368(4) -0.4658(8) -0.6126(4) 0.034(2) Uani 1 1 d . . . . .
H9 H -1.1195 -0.4770 -0.6490 0.041 Uiso 1 1 calc R . . . .
C10 C -1.1062(4) -0.4083(7) -0.5626(4) 0.0277(18) Uani 1 1 d . . . . .
H10 H -1.0680 -0.3806 -0.5645 0.033 Uiso 1 1 calc R . . . .
C11 C -0.9284(3) -0.3058(7) -0.3174(4) 0.0250(17) Uani 1 1 d . . . . .
C12 C -0.9335(4) -0.3275(7) -0.2562(4) 0.0315(19) Uani 1 1 d . . . . .
H12 H -0.9541 -0.2730 -0.2341 0.038 Uiso 1 1 calc R . . . .
C13 C -0.9089(4) -0.4272(8) -0.2276(4) 0.040(2) Uani 1 1 d . . . . .
H13 H -0.9123 -0.4410 -0.1856 0.048 Uiso 1 1 calc R . . . .
C14 C -0.8794(5) -0.5073(9) -0.2590(6) 0.044(3) Uani 1 1 d . . . . .
H14 H -0.8621 -0.5757 -0.2387 0.053 Uiso 1 1 calc R . . . .
C15 C -0.8751(5) -0.4882(8) -0.3194(5) 0.046(2) Uani 1 1 d . . . . .
H15 H -0.8554 -0.5445 -0.3414 0.055 Uiso 1 1 calc R . . . .
C16 C -0.8992(4) -0.3878(8) -0.3489(4) 0.038(2) Uani 1 1 d . . . . .
H16 H -0.8957 -0.3750 -0.3910 0.046 Uiso 1 1 calc R . . . .
C17 C -0.9264(4) -0.1365(7) -0.4180(4) 0.0258(18) Uani 1 1 d . . . . .
C18 C -0.8667(3) -0.1445(7) -0.4145(4) 0.0287(18) Uani 1 1 d . . . . .
H18 H -0.8447 -0.1746 -0.3784 0.034 Uiso 1 1 calc R . . . .
C19 C -0.8393(4) -0.1087(8) -0.4636(4) 0.039(2) Uani 1 1 d . . . . .
H19 H -0.7987 -0.1166 -0.4615 0.047 Uiso 1 1 calc R . . . .
C20 C -0.8708(4) -0.0613(10) -0.5158(5) 0.040(2) Uani 1 1 d . . . . .
H20 H -0.8516 -0.0346 -0.5488 0.048 Uiso 1 1 calc R . . . .
C21 C -0.9296(4) -0.0531(8) -0.5197(4) 0.036(2) Uani 1 1 d . . . . .
H21 H -0.9510 -0.0220 -0.5559 0.044 Uiso 1 1 calc R . . . .
C22 C -0.9585(4) -0.0897(7) -0.4714(4) 0.0291(18) Uani 1 1 d . . . . .
H22 H -0.9993 -0.0832 -0.4744 0.035 Uiso 1 1 calc R . . . .
C23A C -1.1241(11) 0.064(2) -0.3817(12) 0.026(8) Uiso 0.5 1 d . . P A 1
C24A C -1.0924(10) 0.1536(18) -0.4060(10) 0.025(5) Uiso 0.5 1 d . . P A 1
H24A H -1.0516 0.1521 -0.3966 0.030 Uiso 0.5 1 calc R . P A 1
C25A C -1.1169(11) 0.2439(17) -0.4426(9) 0.030(4) Uiso 0.5 1 d . . P A 1
H25A H -1.0938 0.3036 -0.4580 0.036 Uiso 0.5 1 calc R . P A 1
C26A C -1.1757(10) 0.245(2) -0.4562(10) 0.040(5) Uiso 0.5 1 d . . P A 1
H26A H -1.1930 0.3072 -0.4817 0.048 Uiso 0.5 1 calc R . P A 1
C27A C -1.2102(10) 0.1627(18) -0.4351(10) 0.040(5) Uiso 0.5 1 d . . P A 1
H27A H -1.2508 0.1665 -0.4457 0.047 Uiso 0.5 1 calc R . P A 1
C28A C -1.1847(10) 0.0700(18) -0.3965(11) 0.035(5) Uiso 0.5 1 d . . P A 1
H28A H -1.2085 0.0120 -0.3807 0.041 Uiso 0.5 1 calc R . P A 1
C29 C -1.1355(3) -0.1044(7) -0.2864(4) 0.0246(17) Uani 1 1 d . . . . .
C30 C -1.1251(4) -0.2168(8) -0.2616(4) 0.0320(19) Uani 1 1 d . . . . .
H30 H -1.0958 -0.2649 -0.2751 0.038 Uiso 1 1 calc R . . . .
C31 C -1.1563(4) -0.2609(8) -0.2179(5) 0.041(2) Uani 1 1 d . . . . .
H31 H -1.1483 -0.3383 -0.2012 0.050 Uiso 1 1 calc R . . . .
C32 C -1.1992(5) -0.1925(9) -0.1982(5) 0.046(3) Uani 1 1 d . . . . .
H32 H -1.2207 -0.2225 -0.1677 0.055 Uiso 1 1 calc R . . . .
C33 C -1.2108(4) -0.0810(9) -0.2226(5) 0.049(3) Uani 1 1 d . . . . .
H33 H -1.2408 -0.0342 -0.2093 0.059 Uiso 1 1 calc R . . . .
C34 C -1.1792(4) -0.0361(7) -0.2665(5) 0.036(2) Uani 1 1 d . . . . .
H34 H -1.1873 0.0413 -0.2831 0.044 Uiso 1 1 calc R . . . .
C35 C -0.9488(3) 0.2804(7) -0.1445(4) 0.0240(17) Uani 1 1 d . . . . .
C36 C -0.9568(4) 0.1853(7) -0.1892(4) 0.0232(17) Uani 1 1 d . . . . .
C37 C -0.9038(4) 0.1316(7) -0.1945(4) 0.0232(18) Uani 1 1 d . . . . .
C38 C -0.8601(3) 0.1912(7) -0.1538(4) 0.0212(17) Uani 1 1 d . . . . .
C39 C -0.8606(3) 0.3661(7) -0.0818(4) 0.0232(17) Uani 1 1 d . . . . .
C40 C -0.8079(4) 0.4130(8) -0.0906(4) 0.033(2) Uani 1 1 d . . . . .
H40 H -0.7898 0.3880 -0.1247 0.039 Uiso 1 1 calc R . . . .
C41 C -0.7813(5) 0.4961(9) -0.0502(6) 0.042(3) Uani 1 1 d . . . . .
H41 H -0.7446 0.5270 -0.0562 0.051 Uiso 1 1 calc R . . . .
C42 C -0.8072(5) 0.5343(8) -0.0015(5) 0.045(3) Uani 1 1 d . . . . .
H42 H -0.7888 0.5912 0.0265 0.054 Uiso 1 1 calc R . . . .
C43 C -0.8607(5) 0.4889(8) 0.0063(4) 0.037(2) Uani 1 1 d . . . . .
H43 H -0.8796 0.5184 0.0389 0.045 Uiso 1 1 calc DR . . . .
C44 C -0.8873(4) 0.4028(7) -0.0316(4) 0.0299(19) Uani 1 1 d . . . . .
H44 H -0.9229 0.3689 -0.0240 0.036 Uiso 1 1 calc R . . . .
C45 C -1.0566(4) 0.2613(7) -0.2667(4) 0.0264(18) Uani 1 1 d . . . . .
C46 C -1.0232(4) 0.3463(7) -0.2907(5) 0.037(2) Uani 1 1 d . . . . .
H46 H -0.9826 0.3358 -0.2866 0.044 Uiso 1 1 calc R . . . .
C47 C -1.0471(5) 0.4456(8) -0.3205(6) 0.048(3) Uani 1 1 d . . . . .
H47 H -1.0229 0.5022 -0.3369 0.058 Uiso 1 1 calc R . . . .
C48 C -1.1055(6) 0.4640(8) -0.3268(6) 0.048(3) Uani 1 1 d . . . . .
H48 H -1.1220 0.5336 -0.3466 0.058 Uiso 1 1 calc R . . . .
C49 C -1.1400(4) 0.3793(8) -0.3036(5) 0.046(2) Uani 1 1 d . . . . .
H49 H -1.1806 0.3911 -0.3079 0.055 Uiso 1 1 calc R . . . .
C50 C -1.1168(4) 0.2787(8) -0.2743(4) 0.035(2) Uani 1 1 d . . . . .
H50 H -1.1413 0.2210 -0.2593 0.042 Uiso 1 1 calc R . . . .
C51 C -1.0631(3) 0.0796(7) -0.1707(4) 0.0250(17) Uani 1 1 d . . . . .
C52 C -1.0963(4) 0.1559(8) -0.1401(4) 0.0314(19) Uani 1 1 d . . . . .
H52 H -1.1015 0.2364 -0.1533 0.038 Uiso 1 1 calc R . . . .
C53 C -1.1219(4) 0.1163(8) -0.0909(4) 0.036(2) Uani 1 1 d . . . . .
H53 H -1.1447 0.1694 -0.0704 0.043 Uiso 1 1 calc R . . . .
C54 C -1.1144(5) -0.0003(9) -0.0712(5) 0.037(2) Uani 1 1 d . . . . .
H54 H -1.1319 -0.0273 -0.0371 0.045 Uiso 1 1 calc R . . . .
C55 C -1.0814(4) -0.0786(8) -0.1015(5) 0.040(2) Uani 1 1 d . . . . .
H55 H -1.0761 -0.1590 -0.0880 0.048 Uiso 1 1 calc R . . . .
C56 C -1.0562(4) -0.0383(8) -0.1513(4) 0.0316(19) Uani 1 1 d . . . . .
H56 H -1.0341 -0.0916 -0.1723 0.038 Uiso 1 1 calc R . . . .
C57 C -0.8575(3) 0.0955(6) -0.3074(4) 0.0244(17) Uani 1 1 d . . . . .
C58 C -0.7983(4) 0.1171(8) -0.2933(4) 0.036(2) Uani 1 1 d . . . . .
H58 H -0.7785 0.0956 -0.2544 0.043 Uiso 1 1 calc R . . . .
C59 C -0.7688(4) 0.1704(9) -0.3373(5) 0.043(2) Uani 1 1 d . . . . .
H59 H -0.7286 0.1850 -0.3282 0.051 Uiso 1 1 calc R . . . .
C60 C -0.7964(4) 0.2016(9) -0.3925(5) 0.042(2) Uani 1 1 d . . . . .
H60 H -0.7753 0.2350 -0.4225 0.051 Uiso 1 1 calc R . . . .
C61 C -0.8559(4) 0.1852(8) -0.4060(5) 0.040(2) Uani 1 1 d . . . . .
H61 H -0.8758 0.2109 -0.4442 0.048 Uiso 1 1 calc R . . . .
C62 C -0.8854(4) 0.1312(7) -0.3632(4) 0.0319(19) Uani 1 1 d . . . . .
H62 H -0.9257 0.1184 -0.3724 0.038 Uiso 1 1 calc R . . . .
C63 C -0.8512(3) -0.0906(7) -0.2153(4) 0.0282(18) Uani 1 1 d . . . . .
C64 C -0.8605(4) -0.1295(8) -0.1570(4) 0.037(2) Uani 1 1 d . . . . .
H64 H -0.8905 -0.0949 -0.1375 0.045 Uiso 1 1 calc R . . . .
C65 C -0.8263(5) -0.2178(9) -0.1277(5) 0.051(3) Uani 1 1 d . . . . .
H65 H -0.8326 -0.2432 -0.0879 0.061 Uiso 1 1 calc R . . . .
C66 C -0.7831(5) -0.2696(9) -0.1558(6) 0.051(3) Uani 1 1 d . . . . .
H66 H -0.7592 -0.3291 -0.1349 0.061 Uiso 1 1 calc R . . . .
C67 C -0.7747(4) -0.2353(9) -0.2141(6) 0.050(3) Uani 1 1 d . . . . .
H67 H -0.7457 -0.2725 -0.2340 0.060 Uiso 1 1 calc R . . . .
C68 C -0.8088(4) -0.1460(8) -0.2433(5) 0.036(2) Uani 1 1 d . . . . .
H68 H -0.8029 -0.1224 -0.2835 0.043 Uiso 1 1 calc R . . . .
Cl1B Cl -0.9844(8) 0.3103(16) -0.4718(8) 0.091(3) Uiso 0.25 1 d D . P B 2
Cl1A Cl -0.9638(2) 0.2648(5) -0.5308(3) 0.0886(15) Uiso 0.75 1 d . . P C 1
Cl2A Cl -1.02196(17) 0.3572(3) -0.64413(19) 0.0564(9) Uiso 0.75 1 d . . P C 1
C26B C -1.1512(11) 0.2543(17) -0.4654(10) 0.036(4) Uiso 0.5 1 d . . P A 2
H26B H -1.1642 0.3197 -0.4910 0.043 Uiso 0.5 1 calc R . P A 2
C24B C -1.0737(11) 0.1531(18) -0.4037(10) 0.025(5) Uiso 0.5 1 d . . P A 2
H24B H -1.0342 0.1448 -0.3877 0.030 Uiso 0.5 1 calc R . P A 2
C25B C -1.0913(9) 0.2469(15) -0.4428(8) 0.026(4) Uiso 0.5 1 d . . P A 2
H25B H -1.0645 0.3041 -0.4541 0.032 Uiso 0.5 1 calc R . P A 2
C69A C -0.9974(8) 0.3867(16) -0.5681(8) 0.066(4) Uiso 0.75 1 d . . P C 1
H69C H -0.9699 0.4543 -0.5658 0.079 Uiso 0.75 1 calc R . P C 1
H69D H -1.0304 0.4110 -0.5468 0.079 Uiso 0.75 1 calc R . P C 1
C27B C -1.1905(10) 0.1719(19) -0.4519(10) 0.031(4) Uiso 0.5 1 d . . P A 2
H27B H -1.2297 0.1785 -0.4693 0.037 Uiso 0.5 1 calc R . P A 2
C28B C -1.1726(8) 0.0770(16) -0.4121(10) 0.026(4) Uiso 0.5 1 d . . P A 2
H28B H -1.1994 0.0188 -0.4019 0.031 Uiso 0.5 1 calc R . P A 2
Cl2B Cl -0.9596(7) 0.2941(15) -0.5879(8) 0.091(3) Uiso 0.25 1 d D . P B 2
C69B C -0.9829(15) 0.398(3) -0.5360(12) 0.091(3) Uiso 0.25 1 d D . P B 2
H69A H -0.9552 0.4654 -0.5279 0.110 Uiso 0.25 1 calc DR . P B 2
H69B H -1.0215 0.4306 -0.5511 0.110 Uiso 0.25 1 calc R . P B 2
C23B C -1.1141(11) 0.070(2) -0.3879(12) 0.024(7) Uiso 0.5 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.375(2) . ?
Pd1 P2 2.343(2) . ?
Pd1 P3 2.370(2) . ?
Pd1 P4 2.359(2) . ?
P1 C2 1.755(8) . ?
P1 C11 1.817(8) . ?
P1 C17 1.815(8) . ?
P2 C3 1.762(8) . ?
P2 C23A 1.77(3) . ?
P2 C29 1.813(8) . ?
P2 C23B 1.82(2) . ?
P3 C36 1.760(8) . ?
P3 C45 1.808(9) . ?
P3 C51 1.821(8) . ?
P4 C37 1.755(8) . ?
P4 C57 1.818(8) . ?
P4 C63 1.803(9) . ?
O1 C1 1.228(10) . ?
O2 C4 1.223(10) . ?
O3 C35 1.232(10) . ?
O4 C38 1.232(10) . ?
N1 C1 1.421(10) . ?
N1 C4 1.417(10) . ?
N1 C5 1.431(10) . ?
N2 C35 1.429(11) . ?
N2 C38 1.420(10) . ?
N2 C39 1.417(10) . ?
C1 C2 1.442(11) . ?
C2 C3 1.410(11) . ?
C3 C4 1.435(12) . ?
C5 C6 1.393(11) . ?
C5 C10 1.372(11) . ?
C6 C7 1.388(13) . ?
C7 C8 1.369(14) . ?
C8 C9 1.374(14) . ?
C9 C10 1.391(12) . ?
C11 C12 1.387(12) . ?
C11 C16 1.382(12) . ?
C12 C13 1.371(13) . ?
C13 C14 1.370(15) . ?
C14 C15 1.363(17) . ?
C15 C16 1.381(13) . ?
C17 C18 1.392(11) . ?
C17 C22 1.411(12) . ?
C18 C19 1.385(12) . ?
C19 C20 1.387(14) . ?
C20 C21 1.370(13) . ?
C21 C22 1.393(12) . ?
C23A C24A 1.40(3) . ?
C23A C28A 1.41(3) . ?
C24A C25A 1.37(3) . ?
C25A C26A 1.37(3) . ?
C26A C27A 1.35(3) . ?
C27A C28A 1.42(3) . ?
C29 C30 1.381(12) . ?
C29 C34 1.392(11) . ?
C30 C31 1.372(12) . ?
C31 C32 1.375(14) . ?
C32 C33 1.373(16) . ?
C33 C34 1.385(13) . ?
C35 C36 1.445(11) . ?
C36 C37 1.398(12) . ?
C37 C38 1.434(12) . ?
C39 C40 1.375(11) . ?
C39 C44 1.399(12) . ?
C40 C41 1.379(14) . ?
C41 C42 1.366(17) . ?
C42 C43 1.380(15) . ?
C43 C44 1.370(13) . ?
C45 C46 1.379(11) . ?
C45 C50 1.411(12) . ?
C46 C47 1.372(13) . ?
C47 C48 1.371(17) . ?
C48 C49 1.385(15) . ?
C49 C50 1.373(13) . ?
C51 C52 1.385(11) . ?
C51 C56 1.390(12) . ?
C52 C53 1.377(12) . ?
C53 C54 1.379(13) . ?
C54 C55 1.394(14) . ?
C55 C56 1.384(12) . ?
C57 C58 1.402(12) . ?
C57 C62 1.371(12) . ?
C58 C59 1.393(12) . ?
C59 C60 1.345(15) . ?
C60 C61 1.398(14) . ?
C61 C62 1.378(12) . ?
C63 C64 1.398(13) . ?
C63 C68 1.382(12) . ?
C64 C65 1.378(14) . ?
C65 C66 1.378(16) . ?
C66 C67 1.378(16) . ?
C67 C68 1.384(13) . ?
Cl1B C69B 1.73(3) . ?
Cl1A C69A 1.728(18) . ?
Cl2A C69A 1.729(18) . ?
C26B C25B 1.43(3) . ?
C26B C27B 1.36(3) . ?
C24B C25B 1.39(3) . ?
C24B C23B 1.40(3) . ?
C27B C28B 1.41(3) . ?
C28B C23B 1.40(3) . ?
Cl2B C69B 1.77(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
P2 Pd1 P1 86.07(7) . . ?
P2 Pd1 P3 92.76(7) . . ?
P2 Pd1 P4 176.16(8) . . ?
P3 Pd1 P1 177.57(8) . . ?
P4 Pd1 P1 95.21(7) . . ?
P4 Pd1 P3 86.10(7) . . ?
C2 P1 Pd1 105.7(3) . . ?
C2 P1 C11 107.0(4) . . ?
C2 P1 C17 104.0(4) . . ?
C11 P1 Pd1 117.0(3) . . ?
C17 P1 Pd1 115.1(3) . . ?
C17 P1 C11 106.9(4) . . ?
C3 P2 Pd1 106.1(3) . . ?
C3 P2 C23A 108.3(9) . . ?
C3 P2 C29 104.8(4) . . ?
C3 P2 C23B 106.0(8) . . ?
C23A P2 Pd1 117.9(8) . . ?
C23A P2 C29 105.5(9) . . ?
C29 P2 Pd1 113.6(3) . . ?
C29 P2 C23B 114.7(9) . . ?
C23B P2 Pd1 111.0(8) . . ?
C36 P3 Pd1 105.1(3) . . ?
C36 P3 C45 105.2(4) . . ?
C36 P3 C51 104.4(4) . . ?
C45 P3 Pd1 117.5(3) . . ?
C45 P3 C51 108.8(4) . . ?
C51 P3 Pd1 114.5(3) . . ?
C37 P4 Pd1 105.7(3) . . ?
C37 P4 C57 106.5(4) . . ?
C37 P4 C63 105.8(4) . . ?
C57 P4 Pd1 111.7(3) . . ?
C63 P4 Pd1 120.1(3) . . ?
C63 P4 C57 106.3(4) . . ?
C1 N1 C5 125.0(6) . . ?
C4 N1 C1 111.2(6) . . ?
C4 N1 C5 123.1(7) . . ?
C38 N2 C35 110.2(6) . . ?
C39 N2 C35 124.5(6) . . ?
C39 N2 C38 125.3(7) . . ?
O1 C1 N1 124.2(7) . . ?
O1 C1 C2 130.0(8) . . ?
N1 C1 C2 105.8(6) . . ?
C1 C2 P1 130.8(6) . . ?
C3 C2 P1 120.5(6) . . ?
C3 C2 C1 108.1(7) . . ?
C2 C3 P2 121.3(6) . . ?
C2 C3 C4 109.7(7) . . ?
C4 C3 P2 129.0(6) . . ?
O2 C4 N1 124.4(8) . . ?
O2 C4 C3 130.4(8) . . ?
N1 C4 C3 105.2(7) . . ?
C6 C5 N1 119.0(7) . . ?
C10 C5 N1 120.1(7) . . ?
C10 C5 C6 120.9(8) . . ?
C7 C6 C5 118.5(8) . . ?
C8 C7 C6 121.1(9) . . ?
C7 C8 C9 119.8(9) . . ?
C8 C9 C10 120.5(9) . . ?
C5 C10 C9 119.3(8) . . ?
C12 C11 P1 119.6(6) . . ?
C16 C11 P1 121.4(7) . . ?
C16 C11 C12 118.7(8) . . ?
C13 C12 C11 120.3(8) . . ?
C14 C13 C12 120.7(9) . . ?
C15 C14 C13 119.6(9) . . ?
C14 C15 C16 120.6(9) . . ?
C15 C16 C11 120.2(9) . . ?
C18 C17 P1 123.6(7) . . ?
C18 C17 C22 119.5(8) . . ?
C22 C17 P1 116.9(6) . . ?
C19 C18 C17 120.0(8) . . ?
C18 C19 C20 120.5(8) . . ?
C21 C20 C19 119.9(9) . . ?
C20 C21 C22 121.0(9) . . ?
C21 C22 C17 119.1(8) . . ?
C24A C23A P2 120(2) . . ?
C24A C23A C28A 116(2) . . ?
C28A C23A P2 124.0(19) . . ?
C25A C24A C23A 124(2) . . ?
C26A C25A C24A 118(2) . . ?
C27A C26A C25A 123(2) . . ?
C26A C27A C28A 119(2) . . ?
C23A C28A C27A 120(2) . . ?
C30 C29 P2 116.2(6) . . ?
C30 C29 C34 118.3(8) . . ?
C34 C29 P2 125.4(6) . . ?
C31 C30 C29 121.6(8) . . ?
C30 C31 C32 119.8(9) . . ?
C33 C32 C31 120.0(9) . . ?
C32 C33 C34 120.3(9) . . ?
C33 C34 C29 120.1(9) . . ?
O3 C35 N2 125.0(7) . . ?
O3 C35 C36 129.8(8) . . ?
N2 C35 C36 105.1(6) . . ?
C35 C36 P3 128.7(6) . . ?
C37 C36 P3 121.5(6) . . ?
C37 C36 C35 109.6(7) . . ?
C36 C37 P4 120.7(6) . . ?
C36 C37 C38 108.4(7) . . ?
C38 C37 P4 130.2(6) . . ?
O4 C38 N2 123.6(8) . . ?
O4 C38 C37 129.7(8) . . ?
N2 C38 C37 106.6(7) . . ?
C40 C39 N2 120.5(7) . . ?
C40 C39 C44 119.9(8) . . ?
C44 C39 N2 119.7(7) . . ?
C39 C40 C41 120.3(9) . . ?
C42 C41 C40 120.5(10) . . ?
C41 C42 C43 118.9(9) . . ?
C44 C43 C42 122.1(9) . . ?
C43 C44 C39 118.2(8) . . ?
C46 C45 P3 118.6(7) . . ?
C46 C45 C50 117.7(8) . . ?
C50 C45 P3 123.6(6) . . ?
C47 C46 C45 121.8(9) . . ?
C48 C47 C46 120.6(9) . . ?
C47 C48 C49 118.8(9) . . ?
C50 C49 C48 121.3(10) . . ?
C49 C50 C45 119.8(9) . . ?
C52 C51 P3 122.4(6) . . ?
C52 C51 C56 119.1(8) . . ?
C56 C51 P3 118.1(6) . . ?
C53 C52 C51 120.8(8) . . ?
C52 C53 C54 120.1(8) . . ?
C53 C54 C55 120.1(9) . . ?
C56 C55 C54 119.4(8) . . ?
C55 C56 C51 120.6(8) . . ?
C58 C57 P4 120.4(7) . . ?
C62 C57 P4 120.3(6) . . ?
C62 C57 C58 119.3(8) . . ?
C59 C58 C57 119.0(9) . . ?
C60 C59 C58 121.0(9) . . ?
C59 C60 C61 120.4(9) . . ?
C62 C61 C60 119.0(9) . . ?
C57 C62 C61 121.2(8) . . ?
C64 C63 P4 118.3(6) . . ?
C68 C63 P4 123.3(7) . . ?
C68 C63 C64 118.4(8) . . ?
C65 C64 C63 120.2(10) . . ?
C64 C65 C66 120.5(10) . . ?
C65 C66 C67 120.1(9) . . ?
C66 C67 C68 119.3(9) . . ?
C63 C68 C67 121.4(10) . . ?
C27B C26B C25B 123(2) . . ?
C25B C24B C23B 120(2) . . ?
C24B C25B C26B 117(2) . . ?
Cl1A C69A Cl2A 112.4(10) . . ?
C26B C27B C28B 120(2) . . ?
C23B C28B C27B 118(2) . . ?
Cl1B C69B Cl2B 101.1(19) . . ?
C24B C23B P2 117.7(18) . . ?
C24B C23B C28B 122(2) . . ?
C28B C23B P2 120.2(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wyx010-dcm-cyhex-2nd
_database_code_depnum_ccdc_archive 'CCDC 1847928'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H50 N2 O4 P4 Pd'
_chemical_formula_sum            'C68 H50 N2 O4 P4 Pd'
_chemical_formula_weight         1189.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   15.9829(7)
_cell_length_b                   15.0730(8)
_cell_length_c                   23.6619(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.616(4)
_cell_angle_gamma                90
_cell_volume                     5462.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13965
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.9424
_exptl_absorpt_correction_T_min  0.7964
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.2310
0 0 1 0.2420
-1 1 0 0.0000
1 -1 0 0.1410
1 1 0 0.1040
-1 -1 0 0.0960

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13297
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4579
_reflns_number_total             5731
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+3.8126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0954
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: O1A(0.6) O1B(0.4) N1A(0.6) N1B(0.4) C1A(0.5) C2A(0.5) H2A(0.5)
 C3A(0.5) H3A(0.5) C4A(0.5) H4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5)
 C1B(0.5) C2B(0.5) H2B(0.5) C3B(0.5) H3B(0.5) C4B(0.5) H4B(0.5) C5B(0.5)
 H5B(0.5) C6B(0.5) H6B(0.5) C13A(0.6) C14A(0.6) C13B(0.4) C14B(0.4) C17A(0.6)
 C18A(0.6) H18A(0.6) C19A(0.6) H19A(0.6) C20A(0.6) H20A(0.6) C17B(0.4)
 C18B(0.4) H18B(0.4) C19B(0.4) H19B(0.4) C20B(0.4) H20B(0.4) H21(0.5) H21A(0.5)
 H22(0.5) H22A(0.5) C23A(0.5) C24A(0.5) H24A(0.5) C25A(0.5) H25A(0.5) C26A(0.5)
 H26A(0.5) C27A(0.5) H27A(0.5) C28A(0.5) H28A(0.5) C26B(0.5) H26B(0.5)
 C28B(0.5) H28B(0.5) C25B(0.5) H25B(0.5) C27B(0.5) H27B(0.5) C23B(0.5)
 C24B(0.5) H24B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C2B(H2B), C3B(H3B),
 C4B(H4B), C5B(H5B), C6B(H6B), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C18A(H18A), C19A(H19A), C20A(H20A), C18B(H18B), C19B(H19B), C20B(H20B),
 C21(H21), C21(H21A), C22(H22), C22(H22A), C24A(H24A), C25A(H25A), C26A(H26A),
 C27A(H27A), C28A(H28A), C26B(H26B), C28B(H28B), C25B(H25B), C27B(H27B),
 C24B(H24B), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.0000 0.50791(2) 0.2500 0.01658(9) Uani 1 2 d S T P B .
P1 P -0.15391(4) 0.50601(5) 0.21649(3) 0.03098(16) Uani 1 1 d . . . . .
P2 P -0.01627(4) 0.50774(4) 0.34542(2) 0.02022(13) Uani 1 1 d . . . . .
O2 O -0.14620(13) 0.52151(16) 0.43374(8) 0.0432(5) Uani 1 1 d . . . . .
O1A O -0.3444(2) 0.4696(2) 0.24877(15) 0.0406(8) Uiso 0.6 1 d . . . A 1
O1B O -0.3433(3) 0.5297(3) 0.2491(2) 0.0378(11) Uiso 0.4 1 d . . . A 2
N1A N -0.2668(2) 0.4969(3) 0.34796(16) 0.0225(8) Uiso 0.6 1 d . . . A 1
N1B N -0.2615(3) 0.5276(4) 0.3500(2) 0.0195(12) Uiso 0.4 1 d . . . A 2
C1A C -0.2094(4) 0.5924(4) 0.1761(2) 0.0190(12) Uiso 0.5 1 d . . . B 1
C2A C -0.1662(4) 0.6731(5) 0.1879(2) 0.0252(13) Uiso 0.5 1 d . . . B 1
H2A H -0.1074 0.6746 0.2120 0.030 Uiso 0.5 1 calc R . . B 1
C3A C -0.2083(5) 0.7530(4) 0.1646(3) 0.0358(13) Uiso 0.5 1 d . . . B 1
H3A H -0.1776 0.8077 0.1729 0.043 Uiso 0.5 1 calc R . . B 1
C4A C -0.2927(4) 0.7519(5) 0.1304(3) 0.0292(11) Uiso 0.5 1 d . . . B 1
H4A H -0.3215 0.8055 0.1151 0.035 Uiso 0.5 1 calc R . . B 1
C5A C -0.3362(4) 0.6708(4) 0.1180(3) 0.0333(12) Uiso 0.5 1 d . . . B 1
H5A H -0.3948 0.6698 0.0935 0.040 Uiso 0.5 1 calc R . . B 1
C6A C -0.2956(4) 0.5908(4) 0.1408(2) 0.0296(11) Uiso 0.5 1 d . . . B 1
H6A H -0.3264 0.5363 0.1322 0.035 Uiso 0.5 1 calc R . . B 1
C1B C -0.1946(4) 0.6203(5) 0.1800(2) 0.0238(13) Uiso 0.5 1 d . . . B 2
C2B C -0.1428(5) 0.6952(4) 0.1931(3) 0.0330(16) Uiso 0.5 1 d . . . B 2
H2B H -0.0841 0.6906 0.2171 0.040 Uiso 0.5 1 calc R . . B 2
C3B C -0.1760(6) 0.7760(5) 0.1713(3) 0.0496(17) Uiso 0.5 1 d . . . B 2
H3B H -0.1403 0.8274 0.1807 0.060 Uiso 0.5 1 calc R . . B 2
C4B C -0.2612(6) 0.7835(5) 0.1359(3) 0.0499(17) Uiso 0.5 1 d . . . B 2
H4B H -0.2834 0.8401 0.1212 0.060 Uiso 0.5 1 calc R . . B 2
C5B C -0.3128(5) 0.7115(6) 0.1219(3) 0.0409(14) Uiso 0.5 1 d . . . B 2
H5B H -0.3707 0.7178 0.0968 0.049 Uiso 0.5 1 calc R . . B 2
C6B C -0.2821(4) 0.6263(5) 0.1440(3) 0.0375(14) Uiso 0.5 1 d . . . B 2
H6B H -0.3187 0.5754 0.1350 0.045 Uiso 0.5 1 calc R . . B 2
C7 C -0.20327(19) 0.4098(2) 0.17409(13) 0.0438(7) Uani 1 1 d . . . . .
C8 C -0.2297(2) 0.4079(3) 0.11238(14) 0.0517(9) Uani 1 1 d . . . . .
H8 H -0.2258 0.4600 0.0907 0.062 Uiso 1 1 calc R . . . .
C9 C -0.2616(3) 0.3302(3) 0.08305(16) 0.0719(13) Uani 1 1 d . . . . .
H9 H -0.2799 0.3294 0.0412 0.086 Uiso 1 1 calc R . . . .
C10 C -0.2673(3) 0.2538(4) 0.1137(2) 0.0879(17) Uani 1 1 d . . . . .
H10 H -0.2889 0.2007 0.0931 0.105 Uiso 1 1 calc R . . . .
C11 C -0.2413(3) 0.2548(3) 0.1747(2) 0.0826(15) Uani 1 1 d . . . . .
H11 H -0.2448 0.2023 0.1960 0.099 Uiso 1 1 calc R . . . .
C12 C -0.2104(2) 0.3319(3) 0.20452(16) 0.0578(10) Uani 1 1 d . . . . .
H12 H -0.1937 0.3322 0.2464 0.069 Uiso 1 1 calc R . . . .
C13A C -0.2757(3) 0.4854(3) 0.28637(19) 0.0256(8) Uiso 0.6 1 d . . . A 1
C14A C -0.1894(3) 0.4941(3) 0.2804(2) 0.0231(10) Uiso 0.6 1 d . . . A 1
C13B C -0.2733(4) 0.5271(4) 0.2876(3) 0.0221(12) Uiso 0.4 1 d . . . A 2
C14B C -0.1866(5) 0.5216(5) 0.2820(3) 0.0225(16) Uiso 0.4 1 d . . . A 2
C15 C -0.12940(16) 0.51307(16) 0.33603(11) 0.0256(5) Uani 1 1 d . . . . .
C16 C -0.17528(17) 0.51553(17) 0.38024(11) 0.0279(5) Uani 1 1 d . . . . .
C17A C -0.3375(3) 0.4946(3) 0.3740(2) 0.0268(11) Uiso 0.6 1 d . . . A 1
C18A C -0.3194(4) 0.4806(4) 0.4343(2) 0.0410(11) Uiso 0.6 1 d . . . A 1
H18A H -0.2609 0.4721 0.4578 0.049 Uiso 0.6 1 calc R . . A 1
C19A C -0.3879(4) 0.4792(4) 0.4602(2) 0.0414(11) Uiso 0.6 1 d . . . A 1
H19A H -0.3754 0.4718 0.5016 0.050 Uiso 0.6 1 calc R . . A 1
C20A C -0.4724(4) 0.4883(4) 0.4266(3) 0.0335(16) Uiso 0.6 1 d . . . A 1
H20A H -0.5192 0.4860 0.4439 0.040 Uiso 0.6 1 calc R . . A 1
C17B C -0.3318(5) 0.5220(5) 0.3761(3) 0.0211(15) Uiso 0.4 1 d . . . A 2
C18B C -0.3162(4) 0.5297(4) 0.4367(3) 0.0255(12) Uiso 0.4 1 d . . . A 2
H18B H -0.2587 0.5407 0.4611 0.031 Uiso 0.4 1 calc R . . A 2
C19B C -0.3849(4) 0.5214(4) 0.4618(3) 0.0250(12) Uiso 0.4 1 d . . . A 2
H19B H -0.3737 0.5235 0.5034 0.030 Uiso 0.4 1 calc R . . A 2
C20B C -0.4688(6) 0.5101(6) 0.4263(4) 0.030(2) Uiso 0.4 1 d . . . A 2
H20B H -0.5152 0.5087 0.4440 0.036 Uiso 0.4 1 calc R . . A 2
C21 C -0.48792(19) 0.5009(2) 0.36681(13) 0.0386(6) Uani 1 1 d . . . . .
H21 H -0.5464 0.5063 0.3426 0.046 Uiso 0.5 1 calc R . . A 1
H21A H -0.5463 0.4913 0.3433 0.046 Uiso 0.5 1 calc R . . A 2
C22 C -0.41969(18) 0.50579(18) 0.34114(12) 0.0349(6) Uani 1 1 d . . . . .
H22 H -0.4318 0.5171 0.3001 0.042 Uiso 0.5 1 calc R . . A 1
H22A H -0.4317 0.4983 0.2997 0.042 Uiso 0.5 1 calc R . . A 2
C23A C 0.0235(4) 0.6091(4) 0.3883(3) 0.0216(17) Uiso 0.5 1 d . . . B 1
C24A C -0.0243(5) 0.6863(4) 0.3714(3) 0.0294(15) Uiso 0.5 1 d . . . B 1
H24A H -0.0769 0.6853 0.3400 0.035 Uiso 0.5 1 calc R . . B 1
C25A C 0.0047(5) 0.7637(4) 0.4001(3) 0.0394(14) Uiso 0.5 1 d . . . B 1
H25A H -0.0283 0.8165 0.3887 0.047 Uiso 0.5 1 calc R . . B 1
C26A C 0.0817(5) 0.7663(4) 0.4458(3) 0.0387(13) Uiso 0.5 1 d . . . B 1
H26A H 0.1015 0.8213 0.4645 0.046 Uiso 0.5 1 calc R . . B 1
C27A C 0.1298(4) 0.6907(5) 0.4646(3) 0.0336(12) Uiso 0.5 1 d . . . B 1
H27A H 0.1817 0.6921 0.4966 0.040 Uiso 0.5 1 calc R . . B 1
C28A C 0.0995(4) 0.6113(4) 0.4347(3) 0.0284(14) Uiso 0.5 1 d . . . B 1
H28A H 0.1317 0.5581 0.4464 0.034 Uiso 0.5 1 calc R . . B 1
C26B C 0.1184(5) 0.7413(5) 0.4570(3) 0.0366(13) Uiso 0.5 1 d . . . B 2
H26B H 0.1457 0.7914 0.4791 0.044 Uiso 0.5 1 calc R . . B 2
C28B C 0.1141(4) 0.5844(4) 0.4410(3) 0.0279(13) Uiso 0.5 1 d . . . B 2
H28B H 0.1382 0.5272 0.4518 0.033 Uiso 0.5 1 calc R . . B 2
C25B C 0.0444(5) 0.7538(4) 0.4107(3) 0.0398(14) Uiso 0.5 1 d . . . B 2
H25B H 0.0212 0.8115 0.4004 0.048 Uiso 0.5 1 calc R . . B 2
C27B C 0.1543(4) 0.6585(4) 0.4722(3) 0.0334(13) Uiso 0.5 1 d . . . B 2
H27B H 0.2061 0.6521 0.5039 0.040 Uiso 0.5 1 calc R . . B 2
C23B C 0.0394(5) 0.5935(4) 0.3945(3) 0.0211(17) Uiso 0.5 1 d . . . B 2
C24B C 0.0044(5) 0.6798(4) 0.3795(3) 0.0330(17) Uiso 0.5 1 d . . . B 2
H24B H -0.0471 0.6870 0.3477 0.040 Uiso 0.5 1 calc R . . B 2
C29 C 0.01913(17) 0.40576(17) 0.38457(11) 0.0272(5) Uani 1 1 d . . . . .
C30 C 0.0321(2) 0.3979(2) 0.44516(12) 0.0373(6) Uani 1 1 d . . . . .
H30 H 0.0262 0.4483 0.4678 0.045 Uiso 1 1 calc R . . . .
C31 C 0.0535(2) 0.3165(3) 0.47212(15) 0.0545(9) Uani 1 1 d . . . . .
H31 H 0.0637 0.3114 0.5136 0.065 Uiso 1 1 calc R . . . .
C32 C 0.0601(3) 0.2431(3) 0.43967(19) 0.0620(11) Uani 1 1 d . . . . .
H32 H 0.0743 0.1873 0.4586 0.074 Uiso 1 1 calc R . . . .
C33 C 0.0461(3) 0.2496(2) 0.37946(17) 0.0544(9) Uani 1 1 d . . . . .
H33 H 0.0507 0.1984 0.3571 0.065 Uiso 1 1 calc R . . . .
C34 C 0.0254(2) 0.33068(18) 0.35169(14) 0.0370(6) Uani 1 1 d . . . . .
H34 H 0.0155 0.3352 0.3102 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3591(6) . ?
Pd1 P1 2.3590(6) 2 ?
Pd1 P2 2.3456(6) 2 ?
Pd1 P2 2.3455(6) . ?
P1 C1A 1.707(5) . ?
P1 C1B 1.953(6) . ?
P1 C7 1.811(3) . ?
P1 C14A 1.769(4) . ?
P1 C14B 1.787(6) . ?
P2 C15 1.759(3) . ?
P2 C23A 1.844(6) . ?
P2 C23B 1.795(6) . ?
P2 C29 1.800(2) . ?
O2 C16 1.221(3) . ?
O1A C13A 1.223(6) . ?
O1B C13B 1.226(8) . ?
N1A C13A 1.434(5) . ?
N1A C16 1.470(5) . ?
N1A C17A 1.434(6) . ?
N1B C13B 1.435(8) . ?
N1B C16 1.371(6) . ?
N1B C17B 1.432(8) . ?
C1A C2A 1.388(8) . ?
C1A C6A 1.391(8) . ?
C2A C3A 1.413(9) . ?
C3A C4A 1.361(10) . ?
C4A C5A 1.395(8) . ?
C5A C6A 1.402(8) . ?
C1B C2B 1.382(9) . ?
C1B C6B 1.417(9) . ?
C2B C3B 1.369(10) . ?
C3B C4B 1.385(12) . ?
C4B C5B 1.346(10) . ?
C5B C6B 1.421(10) . ?
C7 C8 1.399(4) . ?
C7 C12 1.400(5) . ?
C8 C9 1.383(5) . ?
C9 C10 1.378(7) . ?
C10 C11 1.382(6) . ?
C11 C12 1.375(6) . ?
C13A C14A 1.433(6) . ?
C14A C15 1.419(5) . ?
C13B C14B 1.431(9) . ?
C14B C15 1.348(7) . ?
C15 C16 1.440(3) . ?
C17A C18A 1.388(7) . ?
C17A C22 1.333(6) . ?
C18A C19A 1.400(7) . ?
C19A C20A 1.364(8) . ?
C20A C21 1.378(7) . ?
C17B C18B 1.387(9) . ?
C17B C22 1.432(8) . ?
C18B C19B 1.396(8) . ?
C19B C20B 1.374(11) . ?
C20B C21 1.360(9) . ?
C21 C22 1.394(4) . ?
C23A C24A 1.387(10) . ?
C23A C28A 1.384(9) . ?
C24A C25A 1.362(9) . ?
C25A C26A 1.387(11) . ?
C26A C27A 1.377(10) . ?
C27A C28A 1.404(9) . ?
C26B C25B 1.375(11) . ?
C26B C27B 1.378(9) . ?
C28B C27B 1.390(8) . ?
C28B C23B 1.380(10) . ?
C25B C24B 1.389(10) . ?
C23B C24B 1.420(9) . ?
C29 C30 1.394(4) . ?
C29 C34 1.393(4) . ?
C30 C31 1.381(4) . ?
C31 C32 1.368(6) . ?
C32 C33 1.381(5) . ?
C33 C34 1.382(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P1 178.61(4) 2 . ?
P2 Pd1 P1 86.08(2) 2 2 ?
P2 Pd1 P1 93.92(2) 2 . ?
P2 Pd1 P1 93.92(2) . 2 ?
P2 Pd1 P1 86.08(2) . . ?
P2 Pd1 P2 179.87(3) . 2 ?
C1A P1 Pd1 120.3(2) . . ?
C1A P1 C7 103.1(2) . . ?
C1A P1 C14A 108.3(2) . . ?
C1B P1 Pd1 108.8(2) . . ?
C7 P1 Pd1 116.31(11) . . ?
C7 P1 C1B 115.1(2) . . ?
C14A P1 Pd1 105.78(16) . . ?
C14A P1 C7 101.36(19) . . ?
C14B P1 Pd1 104.0(2) . . ?
C14B P1 C1B 97.1(3) . . ?
C14B P1 C7 113.4(3) . . ?
C15 P2 Pd1 105.73(8) . . ?
C15 P2 C23A 102.2(2) . . ?
C15 P2 C23B 110.5(2) . . ?
C15 P2 C29 105.33(11) . . ?
C23A P2 Pd1 114.43(19) . . ?
C23B P2 Pd1 116.81(19) . . ?
C23B P2 C29 104.9(2) . . ?
C29 P2 Pd1 113.03(8) . . ?
C29 P2 C23A 114.6(2) . . ?
C13A N1A C16 110.3(3) . . ?
C13A N1A C17A 124.9(4) . . ?
C17A N1A C16 124.8(3) . . ?
C16 N1B C13B 110.6(4) . . ?
C16 N1B C17B 124.3(5) . . ?
C17B N1B C13B 123.8(5) . . ?
C2A C1A P1 114.0(4) . . ?
C2A C1A C6A 119.1(5) . . ?
C6A C1A P1 126.2(5) . . ?
C1A C2A C3A 120.9(6) . . ?
C4A C3A C2A 120.2(7) . . ?
C3A C4A C5A 119.1(6) . . ?
C4A C5A C6A 121.6(6) . . ?
C1A C6A C5A 119.1(6) . . ?
C2B C1B P1 121.2(5) . . ?
C2B C1B C6B 120.5(6) . . ?
C6B C1B P1 117.9(5) . . ?
C3B C2B C1B 120.0(7) . . ?
C2B C3B C4B 120.6(8) . . ?
C5B C4B C3B 120.7(7) . . ?
C4B C5B C6B 121.0(7) . . ?
C1B C6B C5B 117.1(7) . . ?
C8 C7 P1 123.3(3) . . ?
C8 C7 C12 118.3(3) . . ?
C12 C7 P1 118.3(2) . . ?
C9 C8 C7 119.9(4) . . ?
C10 C9 C8 120.9(4) . . ?
C9 C10 C11 119.6(4) . . ?
C12 C11 C10 120.1(4) . . ?
C11 C12 C7 121.0(3) . . ?
O1A C13A N1A 124.8(4) . . ?
O1A C13A C14A 129.5(4) . . ?
C14A C13A N1A 105.7(4) . . ?
C13A C14A P1 130.3(4) . . ?
C15 C14A P1 118.4(3) . . ?
C15 C14A C13A 109.9(3) . . ?
O1B C13B N1B 126.1(5) . . ?
O1B C13B C14B 129.4(6) . . ?
C14B C13B N1B 104.5(5) . . ?
C13B C14B P1 128.2(5) . . ?
C15 C14B P1 121.5(5) . . ?
C15 C14B C13B 109.2(5) . . ?
C14A C15 P2 120.3(2) . . ?
C14A C15 C16 109.3(3) . . ?
C14B C15 P2 121.2(3) . . ?
C14B C15 C16 109.8(3) . . ?
C16 C15 P2 128.9(2) . . ?
O2 C16 N1A 125.5(2) . . ?
O2 C16 N1B 124.0(3) . . ?
O2 C16 C15 129.3(2) . . ?
N1B C16 C15 105.6(3) . . ?
C15 C16 N1A 104.8(2) . . ?
C18A C17A N1A 119.1(5) . . ?
C22 C17A N1A 120.9(4) . . ?
C22 C17A C18A 120.0(4) . . ?
C17A C18A C19A 119.5(5) . . ?
C20A C19A C18A 120.8(5) . . ?
C19A C20A C21 118.0(5) . . ?
N1B C17B C22 121.4(5) . . ?
C18B C17B N1B 120.6(6) . . ?
C18B C17B C22 117.9(5) . . ?
C17B C18B C19B 120.1(6) . . ?
C20B C19B C18B 120.0(6) . . ?
C21 C20B C19B 122.4(7) . . ?
C20A C21 C22 121.4(4) . . ?
C20B C21 C22 118.3(5) . . ?
C17A C22 C21 120.2(3) . . ?
C21 C22 C17B 121.1(3) . . ?
C24A C23A P2 117.5(5) . . ?
C28A C23A P2 122.8(5) . . ?
C28A C23A C24A 119.6(6) . . ?
C25A C24A C23A 119.7(7) . . ?
C24A C25A C26A 120.8(7) . . ?
C27A C26A C25A 121.1(6) . . ?
C26A C27A C28A 117.6(6) . . ?
C23A C28A C27A 121.2(7) . . ?
C25B C26B C27B 122.1(6) . . ?
C23B C28B C27B 120.5(7) . . ?
C26B C25B C24B 118.3(7) . . ?
C26B C27B C28B 119.6(7) . . ?
C28B C23B P2 126.9(5) . . ?
C28B C23B C24B 118.6(6) . . ?
C24B C23B P2 114.3(5) . . ?
C25B C24B C23B 120.9(7) . . ?
C30 C29 P2 122.3(2) . . ?
C34 C29 P2 117.93(19) . . ?
C34 C29 C30 119.5(2) . . ?
C31 C30 C29 119.7(3) . . ?
C32 C31 C30 120.5(3) . . ?
C31 C32 C33 120.4(3) . . ?
C32 C33 C34 120.0(3) . . ?
C33 C34 C29 119.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT201_wyx010-dcm-cyhex-2nd 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          8 Report
RESPONSE: Disordered atoms were refined isotropically
;
####################################################################### 
# 
# 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_wyx222
_database_code_depnum_ccdc_archive 'CCDC 1847934'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C68 H50 N2 O4 P4 Pd, 2(F6 P), 2(C0.5 H Cl0.85), 0.3(Cl), 2(C H2 Cl2)'
_chemical_formula_sum            'C71 H56 Cl6 F12 N2 O4 P6 Pd'
_chemical_formula_weight         1734.09
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4072(5)
_cell_length_b                   12.7420(5)
_cell_length_c                   13.3068(6)
_cell_angle_alpha                73.232(3)
_cell_angle_beta                 85.908(3)
_cell_angle_gamma                62.212(3)
_cell_volume                     1777.01(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    27096
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.9081
_exptl_absorpt_correction_T_min  0.7333
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             874
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0960
0 0 1 0.0480
1 1 0 0.2020
0 1 0 0.3350
0 -1 0 0.1550
-1 0 0 0.2290

_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15533
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.734
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6622
_reflns_number_total             7429
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²+3.0917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1093
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: Cl1A(0.35) Cl2(0.5) C35(0.5) H35A(0.5) H35B(0.5) Cl1B(0.15)
 Cl4A(0.55) Cl4B(0.45) H36A(0.55) H36B(0.55) H36C(0.45) H36D(0.45)
3.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C36(H36C,H36D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.5000 0.5000 0.5000 0.01305(8) Uani 1 2 d S T P . .
P1 P 0.52121(5) 0.38213(6) 0.67652(5) 0.01520(14) Uani 1 1 d . . . . .
P2 P 0.32237(5) 0.47909(6) 0.48680(5) 0.01492(13) Uani 1 1 d . . . . .
O1 O 0.36040(18) 0.3355(2) 0.89107(15) 0.0272(4) Uani 1 1 d . . . . .
O2 O 0.07716(17) 0.4724(2) 0.61958(16) 0.0292(5) Uani 1 1 d . . . . .
N1 N 0.19370(19) 0.4047(2) 0.77587(17) 0.0189(4) Uani 1 1 d . . . . .
C1 C 0.5642(2) 0.4239(2) 0.77997(19) 0.0183(5) Uani 1 1 d . . . . .
C2 C 0.5143(2) 0.5484(3) 0.7732(2) 0.0244(5) Uani 1 1 d . . . . .
H2 H 0.4600 0.6093 0.7146 0.029 Uiso 1 1 calc R . . . .
C3 C 0.5434(3) 0.5842(3) 0.8521(3) 0.0316(6) Uani 1 1 d . . . . .
H3 H 0.5100 0.6696 0.8470 0.038 Uiso 1 1 calc R . . . .
C4 C 0.6210(3) 0.4957(3) 0.9381(2) 0.0312(7) Uani 1 1 d . . . . .
H4 H 0.6403 0.5204 0.9923 0.037 Uiso 1 1 calc R . . . .
C5 C 0.6706(3) 0.3716(3) 0.9453(2) 0.0305(6) Uani 1 1 d . . . . .
H5 H 0.7235 0.3111 1.0048 0.037 Uiso 1 1 calc R . . . .
C6 C 0.6435(2) 0.3348(3) 0.8662(2) 0.0247(6) Uani 1 1 d . . . . .
H6 H 0.6789 0.2493 0.8708 0.030 Uiso 1 1 calc R . . . .
C7 C 0.6172(2) 0.2181(2) 0.6972(2) 0.0185(5) Uani 1 1 d . . . . .
C8 C 0.7041(2) 0.1788(3) 0.6259(2) 0.0235(5) Uani 1 1 d . . . . .
H8 H 0.7071 0.2377 0.5643 0.028 Uiso 1 1 calc R . . . .
C9 C 0.7862(3) 0.0544(3) 0.6442(2) 0.0298(6) Uani 1 1 d . . . . .
H9 H 0.8463 0.0281 0.5960 0.036 Uiso 1 1 calc R . . . .
C10 C 0.7804(3) -0.0317(3) 0.7329(3) 0.0306(6) Uani 1 1 d . . . . .
H10 H 0.8373 -0.1170 0.7460 0.037 Uiso 1 1 calc R . . . .
C11 C 0.6916(3) 0.0062(3) 0.8027(2) 0.0300(6) Uani 1 1 d . . . . .
H11 H 0.6866 -0.0536 0.8624 0.036 Uiso 1 1 calc R . . . .
C12 C 0.6101(3) 0.1307(3) 0.7857(2) 0.0249(6) Uani 1 1 d . . . . .
H12 H 0.5498 0.1565 0.8338 0.030 Uiso 1 1 calc R . . . .
C13 C 0.3131(2) 0.3745(2) 0.8038(2) 0.0190(5) Uani 1 1 d . . . . .
C14 C 0.3685(2) 0.4016(2) 0.70098(19) 0.0160(5) Uani 1 1 d . . . . .
C15 C 0.2853(2) 0.4445(2) 0.62214(19) 0.0162(5) Uani 1 1 d . . . . .
C16 C 0.1698(2) 0.4449(2) 0.6667(2) 0.0193(5) Uani 1 1 d . . . . .
C17 C 0.1051(2) 0.3988(3) 0.8497(2) 0.0201(5) Uani 1 1 d . . . . .
C18 C 0.1364(3) 0.2943(3) 0.9341(2) 0.0262(6) Uani 1 1 d . . . . .
H18 H 0.2155 0.2253 0.9430 0.031 Uiso 1 1 calc R . . . .
C19 C 0.0501(3) 0.2919(3) 1.0060(2) 0.0327(7) Uani 1 1 d . . . . .
H19 H 0.0709 0.2213 1.0654 0.039 Uiso 1 1 calc R . . . .
C20 C -0.0652(3) 0.3909(3) 0.9917(2) 0.0338(7) Uani 1 1 d . . . . .
H20 H -0.1239 0.3882 1.0408 0.041 Uiso 1 1 calc R . . . .
C21 C -0.0958(3) 0.4943(3) 0.9061(3) 0.0330(7) Uani 1 1 d . . . . .
H21 H -0.1758 0.5622 0.8963 0.040 Uiso 1 1 calc R . . . .
C22 C -0.0104(2) 0.4997(3) 0.8344(2) 0.0262(6) Uani 1 1 d . . . . .
H22 H -0.0306 0.5712 0.7760 0.031 Uiso 1 1 calc R . . . .
C23 C 0.3437(2) 0.3459(2) 0.4493(2) 0.0196(5) Uani 1 1 d . . . . .
C24 C 0.2424(3) 0.3320(3) 0.4308(2) 0.0275(6) Uani 1 1 d . . . . .
H24 H 0.1621 0.3932 0.4360 0.033 Uiso 1 1 calc R . . . .
C25 C 0.2607(3) 0.2274(3) 0.4047(3) 0.0364(7) Uani 1 1 d . . . . .
H25 H 0.1926 0.2166 0.3922 0.044 Uiso 1 1 calc R . . . .
C26 C 0.3778(3) 0.1386(3) 0.3966(3) 0.0409(8) Uani 1 1 d . . . . .
H26 H 0.3892 0.0678 0.3777 0.049 Uiso 1 1 calc R . . . .
C27 C 0.4783(3) 0.1518(3) 0.4159(3) 0.0361(7) Uani 1 1 d . . . . .
H27 H 0.5584 0.0903 0.4107 0.043 Uiso 1 1 calc R . . . .
C28 C 0.4613(3) 0.2551(3) 0.4429(2) 0.0251(6) Uani 1 1 d . . . . .
H28 H 0.5299 0.2643 0.4570 0.030 Uiso 1 1 calc R . . . .
C29 C 0.1863(2) 0.6084(2) 0.4126(2) 0.0177(5) Uani 1 1 d . . . . .
C30 C 0.1652(2) 0.6219(3) 0.3071(2) 0.0230(5) Uani 1 1 d . . . . .
H30 H 0.2183 0.5597 0.2756 0.028 Uiso 1 1 calc R . . . .
C31 C 0.0656(3) 0.7270(3) 0.2485(2) 0.0336(7) Uani 1 1 d . . . . .
H31 H 0.0503 0.7371 0.1766 0.040 Uiso 1 1 calc R . . . .
C32 C -0.0113(3) 0.8173(3) 0.2944(3) 0.0407(8) Uani 1 1 d . . . . .
H32 H -0.0781 0.8901 0.2532 0.049 Uiso 1 1 calc R . . . .
C33 C 0.0078(3) 0.8027(3) 0.3997(3) 0.0357(7) Uani 1 1 d . . . . .
H33 H -0.0469 0.8644 0.4309 0.043 Uiso 1 1 calc R . . . .
C34 C 0.1067(3) 0.6984(3) 0.4595(2) 0.0257(6) Uani 1 1 d . . . . .
H34 H 0.1202 0.6881 0.5319 0.031 Uiso 1 1 calc R . . . .
P3 P 0.16726(7) 0.78322(8) 0.70994(6) 0.03088(18) Uani 1 1 d . . . . .
F1 F 0.2586(3) 0.8320(4) 0.7234(3) 0.1065(14) Uani 1 1 d . . . . .
F2 F 0.0941(3) 0.8936(2) 0.6108(2) 0.0849(10) Uani 1 1 d . . . . .
F3 F 0.0779(2) 0.8506(3) 0.7873(2) 0.0786(9) Uani 1 1 d . . . . .
F4 F 0.2406(2) 0.6638(3) 0.80633(19) 0.0831(10) Uani 1 1 d . . . . .
F5 F 0.25856(17) 0.71125(19) 0.63269(15) 0.0390(4) Uani 1 1 d . . . . .
F6 F 0.0798(2) 0.7265(3) 0.6985(2) 0.0611(7) Uani 1 1 d . . . . .
Cl1A Cl 0.8599(3) 0.0158(3) 1.0196(2) 0.0378(6) Uiso 0.35 1 d . . . A -1
Cl2 Cl 1.1191(3) -0.0418(3) 0.9814(3) 0.0810(10) Uiso 0.5 1 d . . . A -1
C35 C 0.9942(9) 0.0327(10) 1.0437(8) 0.065(2) Uiso 0.5 1 d . . . A -1
H35A H 0.9713 0.1221 1.0213 0.078 Uiso 0.5 1 calc R . . A -1
H35B H 1.0168 0.0013 1.1204 0.078 Uiso 0.5 1 calc R . . A -1
Cl1B Cl 0.8887(5) 0.0100(5) 0.9806(5) 0.0339(11) Uiso 0.15 1 d . . . B -2
Cl3 Cl 0.34947(10) 0.11081(11) 0.70531(9) 0.0584(3) Uiso 1 1 d . . . . .
Cl4A Cl 0.42421(19) -0.0260(2) 0.92153(16) 0.0556(4) Uiso 0.55 1 d . . . C 1
Cl4B Cl 0.4502(3) -0.0869(3) 0.9117(2) 0.0635(6) Uiso 0.45 1 d . . . C 2
C36 C 0.3547(8) -0.0120(8) 0.8064(6) 0.112(2) Uiso 1 1 d . . . . .
H36A H 0.4005 -0.0895 0.7861 0.135 Uiso 0.55 1 calc R . . C 1
H36B H 0.2705 0.0001 0.8189 0.135 Uiso 0.55 1 calc R . . C 1
H36C H 0.2720 0.0178 0.8326 0.135 Uiso 0.45 1 calc R . . C 2
H36D H 0.3644 -0.0757 0.7730 0.135 Uiso 0.45 1 calc R . . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3509(6) . ?
Pd1 P1 2.3509(6) 2_666 ?
Pd1 P2 2.3641(6) 2_666 ?
Pd1 P2 2.3641(6) . ?
P1 C1 1.804(3) . ?
P1 C7 1.805(3) . ?
P1 C14 1.811(2) . ?
P2 C15 1.806(3) . ?
P2 C23 1.803(3) . ?
P2 C29 1.801(3) . ?
O1 C13 1.196(3) . ?
O2 C16 1.199(3) . ?
N1 C13 1.395(3) . ?
N1 C16 1.397(3) . ?
N1 C17 1.435(3) . ?
C1 C2 1.384(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.381(5) . ?
C4 C5 1.379(5) . ?
C5 C6 1.387(4) . ?
C7 C8 1.393(4) . ?
C7 C12 1.397(4) . ?
C8 C9 1.385(4) . ?
C9 C10 1.384(4) . ?
C10 C11 1.388(4) . ?
C11 C12 1.386(4) . ?
C13 C14 1.510(3) . ?
C14 C15 1.327(3) . ?
C15 C16 1.509(3) . ?
C17 C18 1.379(4) . ?
C17 C22 1.386(4) . ?
C18 C19 1.389(4) . ?
C19 C20 1.376(5) . ?
C20 C21 1.381(5) . ?
C21 C22 1.387(4) . ?
C23 C24 1.397(4) . ?
C23 C28 1.392(4) . ?
C24 C25 1.385(4) . ?
C25 C26 1.384(5) . ?
C26 C27 1.385(5) . ?
C27 C28 1.382(4) . ?
C29 C30 1.394(4) . ?
C29 C34 1.396(4) . ?
C30 C31 1.385(4) . ?
C31 C32 1.380(5) . ?
C32 C33 1.382(5) . ?
C33 C34 1.383(4) . ?
P3 F1 1.567(3) . ?
P3 F2 1.566(3) . ?
P3 F3 1.577(2) . ?
P3 F4 1.593(3) . ?
P3 F5 1.6094(19) . ?
P3 F6 1.594(2) . ?
Cl1A C35 1.839(10) . ?
Cl2 C35 1.700(10) . ?
Cl3 C36 1.723(8) . ?
Cl4A C36 1.736(8) . ?
Cl4B C36 1.640(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
P1 Pd1 P1 180.0 . 2_666 ?
P1 Pd1 P2 85.45(2) . . ?
P1 Pd1 P2 94.55(2) . 2_666 ?
P1 Pd1 P2 85.45(2) 2_666 2_666 ?
P1 Pd1 P2 94.55(2) 2_666 . ?
P2 Pd1 P2 180.0 2_666 . ?
C1 P1 Pd1 120.39(9) . . ?
C1 P1 C7 107.57(12) . . ?
C1 P1 C14 105.36(11) . . ?
C7 P1 Pd1 113.31(9) . . ?
C7 P1 C14 105.75(11) . . ?
C14 P1 Pd1 103.12(8) . . ?
C15 P2 Pd1 102.59(8) . . ?
C23 P2 Pd1 115.96(9) . . ?
C23 P2 C15 102.97(12) . . ?
C29 P2 Pd1 120.17(8) . . ?
C29 P2 C15 106.75(12) . . ?
C29 P2 C23 106.54(12) . . ?
C13 N1 C16 111.5(2) . . ?
C13 N1 C17 124.4(2) . . ?
C16 N1 C17 124.1(2) . . ?
C2 C1 P1 118.3(2) . . ?
C2 C1 C6 119.9(2) . . ?
C6 C1 P1 121.9(2) . . ?
C1 C2 C3 120.0(3) . . ?
C4 C3 C2 120.1(3) . . ?
C5 C4 C3 120.1(3) . . ?
C4 C5 C6 120.4(3) . . ?
C5 C6 C1 119.6(3) . . ?
C8 C7 P1 118.8(2) . . ?
C8 C7 C12 119.7(2) . . ?
C12 C7 P1 121.4(2) . . ?
C9 C8 C7 120.3(3) . . ?
C10 C9 C8 119.8(3) . . ?
C9 C10 C11 120.2(3) . . ?
C12 C11 C10 120.3(3) . . ?
C11 C12 C7 119.6(3) . . ?
O1 C13 N1 126.8(2) . . ?
O1 C13 C14 127.9(2) . . ?
N1 C13 C14 105.2(2) . . ?
C13 C14 P1 129.87(18) . . ?
C15 C14 P1 121.10(19) . . ?
C15 C14 C13 109.0(2) . . ?
C14 C15 P2 121.20(19) . . ?
C14 C15 C16 108.9(2) . . ?
C16 C15 P2 129.69(18) . . ?
O2 C16 N1 126.7(2) . . ?
O2 C16 C15 128.1(2) . . ?
N1 C16 C15 105.3(2) . . ?
C18 C17 N1 119.8(2) . . ?
C18 C17 C22 121.5(2) . . ?
C22 C17 N1 118.7(2) . . ?
C17 C18 C19 118.8(3) . . ?
C20 C19 C18 120.4(3) . . ?
C19 C20 C21 120.2(3) . . ?
C20 C21 C22 120.4(3) . . ?
C17 C22 C21 118.7(3) . . ?
C24 C23 P2 119.8(2) . . ?
C28 C23 P2 119.8(2) . . ?
C28 C23 C24 120.4(2) . . ?
C25 C24 C23 119.0(3) . . ?
C26 C25 C24 120.4(3) . . ?
C25 C26 C27 120.6(3) . . ?
C28 C27 C26 119.5(3) . . ?
C27 C28 C23 120.1(3) . . ?
C30 C29 P2 119.8(2) . . ?
C30 C29 C34 120.4(2) . . ?
C34 C29 P2 119.7(2) . . ?
C31 C30 C29 119.2(3) . . ?
C32 C31 C30 120.3(3) . . ?
C31 C32 C33 120.6(3) . . ?
C32 C33 C34 120.0(3) . . ?
C33 C34 C29 119.4(3) . . ?
F1 P3 F3 92.52(16) . . ?
F1 P3 F4 89.0(2) . . ?
F1 P3 F5 88.34(14) . . ?
F1 P3 F6 177.1(2) . . ?
F2 P3 F1 94.5(2) . . ?
F2 P3 F3 92.47(17) . . ?
F2 P3 F4 175.4(2) . . ?
F2 P3 F5 88.61(14) . . ?
F2 P3 F6 87.97(18) . . ?
F3 P3 F4 90.29(17) . . ?
F3 P3 F5 178.56(17) . . ?
F3 P3 F6 88.95(14) . . ?
F4 P3 F5 88.57(13) . . ?
F4 P3 F6 88.40(18) . . ?
F6 P3 F5 90.13(12) . . ?
Cl2 C35 Cl1A 115.1(6) . . ?
Cl3 C36 Cl4A 111.4(5) . . ?
Cl4B C36 Cl3 126.4(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wyx099-1
_database_code_depnum_ccdc_archive 'CCDC 1847927'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H50 Au N2 O4 P4, F6 P, 2.5(C H2 Cl2)'
_chemical_formula_sum            'C70.50 H55 Au Cl5 F6 N2 O4 P5'
_chemical_formula_weight         1637.23
_chemical_melting_point          ?
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'
Au Au -2.0133 8.8022 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.3809(3)
_cell_length_b                   28.6900(6)
_cell_length_c                   19.3683(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.168(2)
_cell_angle_gamma                90
_cell_volume                     7064.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    154068
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.450
_exptl_absorpt_correction_T_max  0.6766
_exptl_absorpt_correction_T_min  0.3855
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE LANA and Xred'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3268
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 -3 -4 0.0867
19 30 -6 0.1501
30 13 10 0.1408
23 -14 -30 0.2242
12 30 -11 0.1784
1 30 -1 0.1771
1 -30 10 0.1933
-30 11 17 0.1060
-15 -10 -7 0.1370
-26 30 -13 0.1551
-1 -15 3 0.1808
-2 15 -6 0.1968

_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.841
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73930
_diffrn_reflns_point_group_measured_fraction_full 0.841
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.596
_diffrn_reflns_theta_min         2.140
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9721
_reflns_number_total             11170
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.374
_refine_diff_density_min         -3.201
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         11170
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0932
_refine_ls_restrained_S_all      1.290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2659
_refine_ls_wR_factor_ref         0.2817
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl3-C69A = Cl4A-C69A = Cl4B-C69B
 1.72 with sigma of 0.02
 Cl3-C69B
 1.72 with sigma of 0.02
3. Others
 Fixed Sof: Cl4A(0.7) C69A(0.7) H69A(0.7) H69B(0.7) Cl4B(0.3) C69B(0.3)
 H69C(0.3) H69D(0.3) Cl5(0.5) Cl6(0.5) C70(0.5) H70A(0.5) H70B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C68(H68A,H68B), C69A(H69A,H69B), C69B(H69C,H69D), C70(H70A,H70B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43), C44(H44), C45(H45), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C63(H63), C64(H64),
  C65(H65), C66(H66), C67(H67)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Au1 Au 0.83879(2) 0.12548(2) 0.80613(2) 0.04213(19) Uani 1 1 d . . . . .
P1 P 0.99626(13) 0.08001(6) 0.83091(10) 0.0418(4) Uani 1 1 d . . . . .
P2 P 0.92474(13) 0.17311(6) 0.90905(10) 0.0421(4) Uani 1 1 d . . . . .
P3 P 0.67915(13) 0.08120(6) 0.77843(10) 0.0411(4) Uani 1 1 d . . . . .
P4 P 0.75520(13) 0.17637(6) 0.70680(10) 0.0428(4) Uani 1 1 d . . . . .
O1 O 1.2513(4) 0.0678(2) 0.9369(3) 0.0610(14) Uani 1 1 d . . . . .
O2 O 1.1615(4) 0.20111(19) 1.0318(3) 0.0579(13) Uani 1 1 d . . . . .
O3 O 0.4207(4) 0.0757(2) 0.6765(4) 0.0650(15) Uani 1 1 d . . . . .
O4 O 0.5209(4) 0.20848(18) 0.5865(3) 0.0564(12) Uani 1 1 d . . . . .
N1 N 1.2345(5) 0.1358(2) 0.9985(4) 0.0492(14) Uani 1 1 d . . . . .
N2 N 0.4421(4) 0.1432(2) 0.6164(4) 0.0485(14) Uani 1 1 d . . . . .
C1 C 1.0686(6) 0.0756(2) 0.7666(4) 0.0480(15) Uani 1 1 d . . . . .
C2 C 1.1411(7) 0.1097(3) 0.7626(5) 0.0572(17) Uani 1 1 d . . . . .
H2 H 1.1601 0.1337 0.7981 0.069 Uiso 1 1 calc R . . . .
C3 C 1.1854(9) 0.1085(4) 0.7065(6) 0.065(2) Uani 1 1 d . . . . .
H3 H 1.2369 0.1310 0.7051 0.078 Uiso 1 1 calc R . . . .
C4 C 1.1553(7) 0.0751(4) 0.6531(5) 0.070(2) Uani 1 1 d . . . . .
H4 H 1.1830 0.0754 0.6136 0.084 Uiso 1 1 calc R . . . .
C4BA C 0.6066(6) 0.0739(3) 0.8430(5) 0.0472(16) Uani 1 1 d . . . . .
C5 C 1.0861(7) 0.0419(4) 0.6572(5) 0.071(2) Uani 1 1 d . . . . .
H5 H 1.0691 0.0179 0.6215 0.086 Uiso 1 1 calc R . . . .
C6 C 1.0394(6) 0.0414(3) 0.7113(4) 0.0611(19) Uani 1 1 d . . . . .
H6 H 0.9884 0.0184 0.7115 0.073 Uiso 1 1 calc R . . . .
C7 C 0.9928(6) 0.0225(2) 0.8689(4) 0.0480(15) Uani 1 1 d . . . . .
C8 C 1.0700(10) -0.0112(4) 0.8678(8) 0.087(3) Uani 1 1 d . . . . .
H8 H 1.1289 -0.0050 0.8517 0.104 Uiso 1 1 calc R . . . .
C9 C 1.0488(11) -0.0560(4) 0.8937(7) 0.088(3) Uani 1 1 d . . . . .
H9 H 1.0921 -0.0813 0.8889 0.106 Uiso 1 1 calc R . . . .
C10 C 0.9752(13) -0.0654(4) 0.9236(7) 0.098(4) Uani 1 1 d . . . . .
H10 H 0.9696 -0.0958 0.9413 0.118 Uiso 1 1 calc R . . . .
C11 C 0.9034(9) -0.0296(3) 0.9294(5) 0.071(2) Uani 1 1 d . . . . .
H11 H 0.8511 -0.0355 0.9521 0.085 Uiso 1 1 calc R . . . .
C12 C 0.9130(7) 0.0137(3) 0.9007(5) 0.061(2) Uani 1 1 d . . . . .
H12 H 0.8653 0.0379 0.9023 0.073 Uiso 1 1 calc R . . . .
C13 C 1.1991(6) 0.1003(3) 0.9460(4) 0.0478(16) Uani 1 1 d . . . . .
C14 C 1.0855(7) 0.1112(3) 0.9069(5) 0.0456(16) Uani 1 1 d . . . . .
C15 C 1.0560(5) 0.1479(2) 0.9375(4) 0.0398(13) Uani 1 1 d . . . . .
C16 C 1.1533(5) 0.1673(2) 0.9948(4) 0.0453(14) Uani 1 1 d . . . . .
C17 C 1.3381(6) 0.1406(3) 1.0479(4) 0.0508(16) Uani 1 1 d . . . . .
C18 C 1.3941(7) 0.1798(3) 1.0440(6) 0.069(2) Uani 1 1 d . . . . .
H18 H 1.3668 0.2024 1.0071 0.083 Uiso 1 1 calc R . . . .
C19 C 1.4924(7) 0.1856(4) 1.0957(6) 0.082(3) Uani 1 1 d . . . . .
H19 H 1.5323 0.2128 1.0949 0.098 Uiso 1 1 calc R . . . .
C20 C 1.5329(7) 0.1512(4) 1.1492(6) 0.081(3) Uani 1 1 d . . . . .
H20 H 1.6002 0.1550 1.1842 0.098 Uiso 1 1 calc R . . . .
C21 C 1.4765(9) 0.1143(5) 1.1498(6) 0.082(3) Uani 1 1 d . . . . .
H21 H 1.5050 0.0914 1.1861 0.098 Uiso 1 1 calc R . . . .
C22 C 1.3781(7) 0.1063(4) 1.1011(6) 0.065(2) Uani 1 1 d . . . . .
H22 H 1.3393 0.0789 1.1033 0.078 Uiso 1 1 calc R . . . .
C23 C 0.9563(6) 0.2325(3) 0.8901(4) 0.0493(16) Uani 1 1 d . . . . .
C24 C 0.9184(7) 0.2715(3) 0.9180(5) 0.0579(19) Uani 1 1 d . . . . .
H24 H 0.8750 0.2677 0.9482 0.069 Uiso 1 1 calc R . . . .
C25 C 0.9454(11) 0.3152(4) 0.9009(7) 0.075(3) Uani 1 1 d . . . . .
H25 H 0.9198 0.3418 0.9193 0.090 Uiso 1 1 calc R . . . .
C26 C 1.0090(8) 0.3213(3) 0.8575(6) 0.074(3) Uani 1 1 d . . . . .
H26 H 1.0286 0.3518 0.8472 0.089 Uiso 1 1 calc R . . . .
C27 C 1.0435(7) 0.2832(3) 0.8294(6) 0.069(2) Uani 1 1 d . . . . .
H27 H 1.0860 0.2870 0.7986 0.083 Uiso 1 1 calc R . . . .
C28 C 1.0171(7) 0.2396(3) 0.8455(5) 0.0608(19) Uani 1 1 d . . . . .
H28 H 1.0413 0.2133 0.8253 0.073 Uiso 1 1 calc R . . . .
C29 C 0.8807(7) 0.1739(3) 0.9888(5) 0.0477(17) Uani 1 1 d . . . . .
C30 C 0.9382(6) 0.1913(3) 1.0556(4) 0.0507(16) Uani 1 1 d . . . . .
H30 H 1.0066 0.2036 1.0625 0.061 Uiso 1 1 calc R . . . .
C31 C 0.8967(6) 0.1909(3) 1.1131(4) 0.0578(18) Uani 1 1 d . . . . .
H31 H 0.9371 0.2019 1.1598 0.069 Uiso 1 1 calc R . . . .
C32 C 0.7942(7) 0.1739(3) 1.1013(5) 0.067(2) Uani 1 1 d . . . . .
H32 H 0.7643 0.1743 1.1398 0.081 Uiso 1 1 calc R . . . .
C33 C 0.7381(7) 0.1572(4) 1.0358(5) 0.074(2) Uani 1 1 d . . . . .
H33 H 0.6696 0.1450 1.0291 0.089 Uiso 1 1 calc R . . . .
C34 C 0.7782(6) 0.1574(3) 0.9782(4) 0.0549(18) Uani 1 1 d . . . . .
H34 H 0.7368 0.1464 0.9318 0.066 Uiso 1 1 calc R . . . .
C35 C 0.6778(6) 0.0239(2) 0.7365(4) 0.0472(14) Uani 1 1 d . . . . .
C36 C 0.7599(8) 0.0133(4) 0.7108(7) 0.078(3) Uani 1 1 d . . . . .
H36 H 0.8129 0.0358 0.7131 0.094 Uiso 1 1 calc R . . . .
C37 C 0.7652(9) -0.0318(4) 0.6805(9) 0.097(4) Uani 1 1 d . . . . .
H37 H 0.8235 -0.0406 0.6652 0.116 Uiso 1 1 calc R . . . .
C38 C 0.6813(10) -0.0626(4) 0.6741(8) 0.084(3) Uani 1 1 d . . . . .
H38 H 0.6814 -0.0927 0.6537 0.100 Uiso 1 1 calc R . . . .
C39 C 0.6016(13) -0.0493(4) 0.6968(8) 0.102(5) Uani 1 1 d . . . . .
H39 H 0.5438 -0.0699 0.6902 0.123 Uiso 1 1 calc R . . . .
C40 C 0.5994(8) -0.0070(3) 0.7293(7) 0.078(3) Uani 1 1 d . . . . .
H40 H 0.5424 0.0005 0.7467 0.094 Uiso 1 1 calc R . . . .
C41 C 0.5351(6) 0.1079(3) 0.8493(5) 0.0588(18) Uani 1 1 d . . . . .
H41 H 0.5167 0.1332 0.8162 0.071 Uiso 1 1 calc R . . . .
C42 C 0.4907(7) 0.1036(4) 0.9064(5) 0.067(2) Uani 1 1 d . . . . .
H42 H 0.4420 0.1263 0.9116 0.081 Uiso 1 1 calc R . . . .
C43 C 0.5167(8) 0.0677(4) 0.9535(5) 0.077(3) Uani 1 1 d . . . . .
H43 H 0.4855 0.0655 0.9913 0.093 Uiso 1 1 calc R . . . .
C44 C 0.5864(8) 0.0346(4) 0.9482(5) 0.070(2) Uani 1 1 d . . . . .
H44 H 0.6038 0.0097 0.9822 0.083 Uiso 1 1 calc R . . . .
C45 C 0.6339(6) 0.0372(3) 0.8912(4) 0.0559(18) Uani 1 1 d . . . . .
H45 H 0.6827 0.0142 0.8869 0.067 Uiso 1 1 calc R . . . .
C46 C 0.4762(5) 0.1069(3) 0.6677(4) 0.0466(15) Uani 1 1 d . . . . .
C47 C 0.5914(6) 0.1150(3) 0.7056(4) 0.0441(15) Uani 1 1 d . . . . .
C48 C 0.6222(5) 0.1520(2) 0.6763(4) 0.0413(13) Uani 1 1 d . . . . .
C49 C 0.5262(5) 0.1744(3) 0.6212(4) 0.0482(15) Uani 1 1 d . . . . .
C50 C 0.3386(6) 0.1507(3) 0.5698(4) 0.0524(17) Uani 1 1 d . . . . .
C51 C 0.2957(8) 0.1181(4) 0.5183(6) 0.071(3) Uani 1 1 d . . . . .
H51 H 0.3318 0.0899 0.5161 0.085 Uiso 1 1 calc R . . . .
C52 C 0.1947(10) 0.1275(5) 0.4677(7) 0.086(5) Uani 1 1 d . . . . .
H52 H 0.1641 0.1054 0.4306 0.104 Uiso 1 1 calc R . . . .
C53 C 0.1424(7) 0.1664(5) 0.4709(6) 0.085(3) Uani 1 1 d . . . . .
H53 H 0.0747 0.1718 0.4371 0.103 Uiso 1 1 calc R . . . .
C54 C 0.1888(7) 0.2001(4) 0.5256(6) 0.080(3) Uani 1 1 d . . . . .
H54 H 0.1524 0.2282 0.5280 0.096 Uiso 1 1 calc R . . . .
C55 C 0.2890(7) 0.1917(3) 0.5762(6) 0.067(2) Uani 1 1 d . . . . .
H55 H 0.3209 0.2135 0.6134 0.081 Uiso 1 1 calc R . . . .
C56 C 0.7270(6) 0.2361(3) 0.7274(4) 0.0492(16) Uani 1 1 d . . . . .
C57 C 0.6627(7) 0.2433(3) 0.7714(5) 0.0619(19) Uani 1 1 d . . . . .
H57 H 0.6364 0.2172 0.7905 0.074 Uiso 1 1 calc R . . . .
C58 C 0.6373(7) 0.2874(4) 0.7873(6) 0.076(3) Uani 1 1 d . . . . .
H58 H 0.5932 0.2920 0.8168 0.091 Uiso 1 1 calc R . . . .
C59 C 0.6765(8) 0.3247(3) 0.7599(7) 0.079(3) Uani 1 1 d . . . . .
H59 H 0.6570 0.3553 0.7692 0.094 Uiso 1 1 calc R . . . .
C60 C 0.7431(9) 0.3188(3) 0.7195(6) 0.076(3) Uani 1 1 d . . . . .
H60 H 0.7715 0.3453 0.7028 0.092 Uiso 1 1 calc R . . . .
C61 C 0.7693(8) 0.2743(3) 0.7029(5) 0.060(2) Uani 1 1 d . . . . .
H61 H 0.8158 0.2701 0.6750 0.072 Uiso 1 1 calc R . . . .
C62 C 0.8008(6) 0.1797(3) 0.6280(4) 0.0491(15) Uani 1 1 d . . . . .
C63 C 0.7426(6) 0.1979(3) 0.5612(4) 0.0524(16) Uani 1 1 d . . . . .
H63 H 0.6722 0.2078 0.5535 0.063 Uiso 1 1 calc R . . . .
C64 C 0.7870(6) 0.2018(3) 0.5060(4) 0.0586(18) Uani 1 1 d . . . . .
H64 H 0.7469 0.2138 0.4600 0.070 Uiso 1 1 calc R . . . .
C65 C 0.8906(8) 0.1880(3) 0.5177(5) 0.071(2) Uani 1 1 d . . . . .
H65 H 0.9209 0.1898 0.4795 0.085 Uiso 1 1 calc R . . . .
C66 C 0.9483(9) 0.1719(4) 0.5843(6) 0.084(3) Uani 1 1 d . . . . .
H66 H 1.0201 0.1642 0.5928 0.101 Uiso 1 1 calc R . . . .
C67 C 0.9047(7) 0.1666(4) 0.6397(5) 0.066(2) Uani 1 1 d . . . . .
H67 H 0.9452 0.1542 0.6853 0.079 Uiso 1 1 calc R . . . .
P5 P 1.33868(15) 0.23539(13) 0.80797(9) 0.0728(8) Uani 1 1 d . . . . .
F1 F 1.2973(9) 0.1987(4) 0.8527(6) 0.168(5) Uani 1 1 d . . . . .
F2 F 1.3816(8) 0.1947(4) 0.7703(6) 0.145(4) Uani 1 1 d . . . . .
F3 F 1.4480(6) 0.2382(4) 0.8716(4) 0.126(3) Uani 1 1 d . . . . .
F4 F 1.2972(8) 0.2770(3) 0.8456(5) 0.126(3) Uani 1 1 d . . . . .
F5 F 1.2310(5) 0.2324(3) 0.7460(4) 0.111(2) Uani 1 1 d . . . . .
F6 F 1.3795(8) 0.2724(3) 0.7635(5) 0.130(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3235(3) -0.03776(15) 0.8624(2) 0.1234(12) Uani 1 1 d . . . . .
Cl2 Cl 0.3255(2) -0.02838(11) 0.71459(19) 0.1053(9) Uani 1 1 d . . . . .
C68 C 0.3306(8) -0.0010(6) 0.7938(6) 0.096(4) Uani 1 1 d . . . . .
H68A H 0.2719 0.0216 0.7838 0.116 Uiso 1 1 calc R . . . .
H68B H 0.3971 0.0169 0.8109 0.116 Uiso 1 1 calc R . . . .
Cl3 Cl 1.0374(4) -0.09567(15) 0.7163(3) 0.1407(14) Uani 1 1 d D . . . .
Cl4A Cl 1.1032(7) -0.0950(3) 0.5994(5) 0.175(3) Uiso 0.7 1 d D . P A 1
C69A C 1.1369(17) -0.1168(9) 0.6884(9) 0.127(7) Uiso 0.7 1 d D . P A 1
H69A H 1.1383 -0.1513 0.6890 0.153 Uiso 0.7 1 calc R . P A 1
H69B H 1.2060 -0.1048 0.7188 0.153 Uiso 0.7 1 calc R . P A 1
Cl4B Cl 1.0609(9) -0.0803(4) 0.5719(6) 0.101(3) Uiso 0.3 1 d D . P A 2
C69B C 1.100(3) -0.1117(11) 0.6541(13) 0.088(8) Uiso 0.3 1 d D . P A 2
H69C H 1.0869 -0.1453 0.6430 0.106 Uiso 0.3 1 calc R . P A 2
H69D H 1.1768 -0.1076 0.6770 0.106 Uiso 0.3 1 calc R . P A 2
Cl5 Cl 0.7799(10) 0.0159(4) 0.5055(6) 0.167(4) Uiso 0.5 1 d . . P . .
Cl6 Cl 0.5932(6) 0.0791(3) 0.5160(4) 0.123(2) Uiso 0.5 1 d . . P . .
C70 C 0.730(2) 0.0675(10) 0.5273(17) 0.108(9) Uiso 0.5 1 d . . P . .
H70A H 0.7530 0.0922 0.4998 0.130 Uiso 0.5 1 calc R . P . .
H70B H 0.7684 0.0733 0.5792 0.130 Uiso 0.5 1 calc R . 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
Au1 P1 2.3961(17) . ?
Au1 P2 2.3946(17) . ?
Au1 P3 2.3980(16) . ?
Au1 P4 2.3963(17) . ?
P1 C1 1.805(8) . ?
P1 C7 1.812(7) . ?
P1 C14 1.816(9) . ?
P2 C15 1.819(7) . ?
P2 C23 1.820(8) . ?
P2 C29 1.817(9) . ?
P3 C4BA 1.819(9) . ?
P3 C35 1.831(7) . ?
P3 C47 1.810(8) . ?
P4 C48 1.830(7) . ?
P4 C56 1.825(8) . ?
P4 C62 1.815(8) . ?
O1 C13 1.211(9) . ?
O2 C16 1.190(9) . ?
O3 C46 1.207(9) . ?
O4 C49 1.176(8) . ?
N1 C13 1.411(10) . ?
N1 C16 1.399(9) . ?
N1 C17 1.425(10) . ?
N2 C46 1.415(10) . ?
N2 C49 1.418(9) . ?
N2 C50 1.413(9) . ?
C1 C2 1.396(11) . ?
C1 C6 1.415(11) . ?
C2 C3 1.390(12) . ?
C3 C4 1.376(16) . ?
C4 C5 1.348(14) . ?
C4BA C41 1.398(11) . ?
C4BA C45 1.380(11) . ?
C5 C6 1.377(11) . ?
C7 C8 1.422(13) . ?
C7 C12 1.411(11) . ?
C8 C9 1.441(17) . ?
C9 C10 1.32(2) . ?
C10 C11 1.433(17) . ?
C11 C12 1.386(12) . ?
C13 C14 1.505(11) . ?
C14 C15 1.327(11) . ?
C15 C16 1.528(9) . ?
C17 C18 1.367(11) . ?
C17 C22 1.403(13) . ?
C18 C19 1.392(13) . ?
C19 C20 1.410(16) . ?
C20 C21 1.302(17) . ?
C21 C22 1.380(15) . ?
C23 C24 1.404(11) . ?
C23 C28 1.375(12) . ?
C24 C25 1.374(15) . ?
C25 C26 1.383(18) . ?
C26 C27 1.365(15) . ?
C27 C28 1.363(13) . ?
C29 C30 1.376(12) . ?
C29 C34 1.406(11) . ?
C30 C31 1.391(10) . ?
C31 C32 1.405(11) . ?
C32 C33 1.345(13) . ?
C33 C34 1.381(12) . ?
C35 C36 1.375(12) . ?
C35 C40 1.347(12) . ?
C36 C37 1.431(13) . ?
C37 C38 1.404(18) . ?
C38 C39 1.33(2) . ?
C39 C40 1.370(15) . ?
C41 C42 1.413(12) . ?
C42 C43 1.347(15) . ?
C43 C44 1.357(14) . ?
C44 C45 1.437(10) . ?
C46 C47 1.505(10) . ?
C47 C48 1.327(11) . ?
C48 C49 1.532(9) . ?
C50 C51 1.357(14) . ?
C50 C55 1.376(12) . ?
C51 C52 1.426(15) . ?
C52 C53 1.330(16) . ?
C53 C54 1.423(16) . ?
C54 C55 1.414(13) . ?
C56 C57 1.402(12) . ?
C56 C61 1.384(11) . ?
C57 C58 1.370(13) . ?
C58 C59 1.369(15) . ?
C59 C60 1.367(16) . ?
C60 C61 1.388(13) . ?
C62 C63 1.387(11) . ?
C62 C67 1.388(11) . ?
C63 C64 1.380(10) . ?
C64 C65 1.390(12) . ?
C65 C66 1.359(14) . ?
C66 C67 1.380(13) . ?
P5 F1 1.570(9) . ?
P5 F2 1.577(9) . ?
P5 F3 1.594(7) . ?
P5 F4 1.585(8) . ?
P5 F5 1.564(7) . ?
P5 F6 1.569(8) . ?
Cl1 C68 1.722(13) . ?
Cl2 C68 1.706(13) . ?
Cl3 C69A 1.697(16) . ?
Cl3 C69B 1.731(18) . ?
Cl4A C69A 1.755(16) . ?
Cl4B C69B 1.762(18) . ?
Cl5 C70 1.73(3) . ?
Cl6 C70 1.81(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
P1 Au1 P3 115.01(7) . . ?
P2 Au1 P1 88.85(6) . . ?
P2 Au1 P3 130.67(6) . . ?
P2 Au1 P4 107.67(7) . . ?
P4 Au1 P1 130.82(6) . . ?
P4 Au1 P3 89.02(6) . . ?
C1 P1 Au1 121.8(2) . . ?
C1 P1 C7 107.7(3) . . ?
C1 P1 C14 103.6(4) . . ?
C7 P1 Au1 116.4(3) . . ?
C7 P1 C14 102.3(4) . . ?
C14 P1 Au1 102.1(3) . . ?
C15 P2 Au1 101.1(2) . . ?
C15 P2 C23 99.8(3) . . ?
C23 P2 Au1 116.6(3) . . ?
C29 P2 Au1 121.1(3) . . ?
C29 P2 C15 106.6(4) . . ?
C29 P2 C23 108.4(4) . . ?
C4BA P3 Au1 122.4(2) . . ?
C4BA P3 C35 105.5(4) . . ?
C35 P3 Au1 117.4(2) . . ?
C47 P3 Au1 101.9(3) . . ?
C47 P3 C4BA 104.0(4) . . ?
C47 P3 C35 102.8(4) . . ?
C48 P4 Au1 100.9(2) . . ?
C56 P4 Au1 118.2(3) . . ?
C56 P4 C48 100.5(3) . . ?
C62 P4 Au1 120.8(3) . . ?
C62 P4 C48 107.3(3) . . ?
C62 P4 C56 106.3(4) . . ?
C13 N1 C17 126.2(7) . . ?
C16 N1 C13 110.4(6) . . ?
C16 N1 C17 123.4(6) . . ?
C46 N2 C49 110.1(6) . . ?
C50 N2 C46 126.7(6) . . ?
C50 N2 C49 123.1(6) . . ?
C2 C1 P1 121.4(6) . . ?
C2 C1 C6 118.5(7) . . ?
C6 C1 P1 119.3(6) . . ?
C3 C2 C1 119.9(9) . . ?
C4 C3 C2 120.5(10) . . ?
C5 C4 C3 119.6(9) . . ?
C41 C4BA P3 120.5(7) . . ?
C45 C4BA P3 117.9(6) . . ?
C45 C4BA C41 121.1(8) . . ?
C4 C5 C6 122.3(9) . . ?
C5 C6 C1 119.0(8) . . ?
C8 C7 P1 120.2(7) . . ?
C12 C7 P1 117.3(6) . . ?
C12 C7 C8 122.5(8) . . ?
C7 C8 C9 112.3(10) . . ?
C10 C9 C8 126.3(11) . . ?
C9 C10 C11 120.1(10) . . ?
C12 C11 C10 117.5(10) . . ?
C11 C12 C7 121.0(8) . . ?
O1 C13 N1 125.5(7) . . ?
O1 C13 C14 128.6(7) . . ?
N1 C13 C14 105.8(6) . . ?
C13 C14 P1 127.7(6) . . ?
C15 C14 P1 122.8(6) . . ?
C15 C14 C13 109.5(7) . . ?
C14 C15 P2 125.0(6) . . ?
C14 C15 C16 108.0(6) . . ?
C16 C15 P2 126.8(5) . . ?
O2 C16 N1 124.9(6) . . ?
O2 C16 C15 129.2(6) . . ?
N1 C16 C15 105.9(6) . . ?
C18 C17 N1 118.6(8) . . ?
C18 C17 C22 121.8(8) . . ?
C22 C17 N1 119.6(8) . . ?
C17 C18 C19 118.1(9) . . ?
C18 C19 C20 120.3(10) . . ?
C21 C20 C19 119.0(9) . . ?
C20 C21 C22 124.1(11) . . ?
C21 C22 C17 116.7(10) . . ?
C24 C23 P2 122.3(6) . . ?
C28 C23 P2 119.0(6) . . ?
C28 C23 C24 118.7(8) . . ?
C25 C24 C23 118.8(10) . . ?
C24 C25 C26 121.4(10) . . ?
C27 C26 C25 119.3(9) . . ?
C28 C27 C26 120.1(9) . . ?
C27 C28 C23 121.7(9) . . ?
C30 C29 P2 124.7(6) . . ?
C30 C29 C34 119.6(8) . . ?
C34 C29 P2 115.6(6) . . ?
C29 C30 C31 120.2(7) . . ?
C30 C31 C32 119.1(8) . . ?
C33 C32 C31 120.5(8) . . ?
C32 C33 C34 121.1(8) . . ?
C33 C34 C29 119.4(8) . . ?
C36 C35 P3 117.4(6) . . ?
C40 C35 P3 122.5(7) . . ?
C40 C35 C36 120.1(8) . . ?
C35 C36 C37 119.8(10) . . ?
C38 C37 C36 117.7(11) . . ?
C39 C38 C37 119.5(9) . . ?
C38 C39 C40 122.7(10) . . ?
C35 C40 C39 120.1(10) . . ?
C4BA C41 C42 118.2(9) . . ?
C43 C42 C41 121.0(9) . . ?
C42 C43 C44 121.4(9) . . ?
C43 C44 C45 120.1(9) . . ?
C4BA C45 C44 118.2(8) . . ?
O3 C46 N2 124.5(7) . . ?
O3 C46 C47 128.9(7) . . ?
N2 C46 C47 106.6(6) . . ?
C46 C47 P3 127.8(6) . . ?
C48 C47 P3 123.3(6) . . ?
C48 C47 C46 108.9(6) . . ?
C47 C48 P4 124.6(6) . . ?
C47 C48 C49 109.2(6) . . ?
C49 C48 P4 125.7(5) . . ?
O4 C49 N2 125.5(7) . . ?
O4 C49 C48 129.4(7) . . ?
N2 C49 C48 104.9(6) . . ?
C51 C50 N2 118.1(8) . . ?
C51 C50 C55 123.3(8) . . ?
C55 C50 N2 118.4(8) . . ?
C50 C51 C52 118.0(10) . . ?
C53 C52 C51 121.7(10) . . ?
C52 C53 C54 119.4(9) . . ?
C55 C54 C53 120.0(9) . . ?
C50 C55 C54 117.6(9) . . ?
C57 C56 P4 118.6(6) . . ?
C61 C56 P4 122.3(6) . . ?
C61 C56 C57 119.1(8) . . ?
C58 C57 C56 120.9(9) . . ?
C59 C58 C57 118.9(10) . . ?
C60 C59 C58 121.5(9) . . ?
C59 C60 C61 120.2(9) . . ?
C56 C61 C60 119.3(9) . . ?
C63 C62 P4 124.5(6) . . ?
C63 C62 C67 119.8(7) . . ?
C67 C62 P4 115.5(6) . . ?
C64 C63 C62 120.0(7) . . ?
C63 C64 C65 120.0(8) . . ?
C66 C65 C64 119.5(8) . . ?
C65 C66 C67 121.5(9) . . ?
C66 C67 C62 119.2(8) . . ?
F1 P5 F2 90.1(9) . . ?
F1 P5 F3 90.1(5) . . ?
F1 P5 F4 91.0(6) . . ?
F2 P5 F3 90.9(5) . . ?
F2 P5 F4 178.9(6) . . ?
F4 P5 F3 88.6(6) . . ?
F5 P5 F1 89.3(5) . . ?
F5 P5 F2 89.2(5) . . ?
F5 P5 F3 179.5(5) . . ?
F5 P5 F4 91.3(5) . . ?
F5 P5 F6 90.6(6) . . ?
F6 P5 F1 179.5(7) . . ?
F6 P5 F2 90.4(6) . . ?
F6 P5 F3 89.9(6) . . ?
F6 P5 F4 88.5(6) . . ?
Cl2 C68 Cl1 114.6(9) . . ?
Cl3 C69A Cl4A 101.5(10) . . ?
Cl3 C69B Cl4B 114.9(14) . . ?
Cl5 C70 Cl6 125.5(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_wyx099-1            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.841 Note  
RESPONSE: Twinned crystal - only one domain used for refinement
;
_vrf_PLAT971_wyx099-1            
;
PROBLEM: Check Calcd Residual Density  1.44A From      N2       3.67 eA-3  
RESPONSE: Artefact - probably due to twinning 
;
_vrf_PLAT973_wyx099-1            
;
PROBLEM: Check Calcd Positive Residual Density on     Au1       3.89 eA-3  
RESPONSE: Typical Fourier ripple close to heavy atom
;
####################################################################### 
# 
# 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_wyx077
_database_code_depnum_ccdc_archive 'CCDC 1847933'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-08-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H50 N2 O4 P4 Pd, 4(C3 H6 O), F12 P2'
_chemical_formula_sum            'C80 H74 F12 N2 O8 P6 Pd'
_chemical_formula_weight         1711.63
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   22.0681(10)
_cell_length_b                   17.9381(5)
_cell_length_c                   20.6378(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.358(3)
_cell_angle_gamma                90
_cell_volume                     7797.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18205
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.9372
_exptl_absorpt_correction_T_min  0.8662
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRed'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -1 0.1190
-1 1 1 0.1460
-1 -1 1 0.0840
1 1 -1 0.1610
1 0 0 0.2090
-1 0 0 0.2030
-1 -1 -1 0.1700
1 1 1 0.2330
0 0 1 0.1310
0 0 -1 0.1680

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17674
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.773
_diffrn_reflns_theta_min         2.271
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6456
_reflns_number_total             8147
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8147
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0895P)²+9.4763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F1-F5 \\sim F2-F3 \\sim F2-F5 \\sim F2-F6
\\sim F3-F4 \\sim F3-F6 \\sim F4-F5
 \\sim F4-F6 \\sim F5-F6
 with sigma of 0.04
 F1-F6 \\sim F2-F4 \\sim F3-F5
 with sigma of 0.05
 F7-F8 \\sim F7-F9 \\sim F7-F10 \\sim F7-F11 \\sim F8-F9 \\sim F8-F11 \\sim
F8-F12 \\sim F9-F10 \\sim F9-F12
 with sigma of 0.04
 F7-F12 \\sim F8-F10 \\sim F9-F11
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, F8, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) F7(0.5) F8(0.5)
 F9(0.5) F10(0.5) F11(0.5) F12(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
6.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.2500 0.2500 0.0000 0.01427(10) Uani 1 2 d S T P . .
P1 P 0.26952(4) 0.35641(4) -0.05676(3) 0.01651(16) Uani 1 1 d . . . . .
P2 P 0.19297(4) 0.32939(4) 0.05178(3) 0.01675(17) Uani 1 1 d . . . . .
O1 O 0.26608(13) 0.54737(13) -0.06870(12) 0.0319(6) Uani 1 1 d . . . . .
O2 O 0.16126(11) 0.50793(13) 0.08853(11) 0.0267(5) Uani 1 1 d . . . . .
N1 N 0.20850(13) 0.54873(14) 0.00862(12) 0.0213(5) Uani 1 1 d . . . . .
C1 C 0.35224(15) 0.37639(17) -0.04387(14) 0.0207(6) Uani 1 1 d . . . . .
C2 C 0.38830(17) 0.40715(19) 0.01723(16) 0.0283(7) Uani 1 1 d . . . . .
H2 H 0.3684 0.4231 0.0498 0.034 Uiso 1 1 calc R . . . .
C3 C 0.45344(18) 0.4145(2) 0.03055(19) 0.0377(8) Uani 1 1 d . . . . .
H3 H 0.4782 0.4362 0.0720 0.045 Uiso 1 1 calc R . . . .
C4 C 0.48226(18) 0.3903(2) -0.0164(2) 0.0395(9) Uani 1 1 d . . . . .
H4 H 0.5269 0.3951 -0.0069 0.047 Uiso 1 1 calc R . . . .
C5 C 0.44693(19) 0.3593(2) -0.07684(19) 0.0366(8) Uani 1 1 d . . . . .
H5 H 0.4673 0.3424 -0.1087 0.044 Uiso 1 1 calc R . . . .
C6 C 0.38168(17) 0.35272(19) -0.09131(16) 0.0265(7) Uani 1 1 d . . . . .
H6 H 0.3571 0.3322 -0.1334 0.032 Uiso 1 1 calc R . . . .
C7 C 0.22856(15) 0.36182(17) -0.14640(14) 0.0198(6) Uani 1 1 d . . . . .
C8 C 0.18267(16) 0.30933(18) -0.17630(15) 0.0244(6) Uani 1 1 d . . . . .
H8 H 0.1732 0.2705 -0.1496 0.029 Uiso 1 1 calc R . . . .
C9 C 0.15046(18) 0.3132(2) -0.24507(16) 0.0314(7) Uani 1 1 d . . . . .
H9 H 0.1193 0.2769 -0.2657 0.038 Uiso 1 1 calc R . . . .
C10 C 0.16403(18) 0.3704(2) -0.28339(16) 0.0325(8) Uani 1 1 d . . . . .
H10 H 0.1424 0.3730 -0.3306 0.039 Uiso 1 1 calc R . . . .
C11 C 0.20878(19) 0.4240(2) -0.25383(16) 0.0315(8) Uani 1 1 d . . . . .
H11 H 0.2170 0.4636 -0.2806 0.038 Uiso 1 1 calc R . . . .
C12 C 0.24157(17) 0.42010(18) -0.18551(15) 0.0261(7) Uani 1 1 d . . . . .
H12 H 0.2727 0.4566 -0.1652 0.031 Uiso 1 1 calc R . . . .
C13 C 0.24173(16) 0.51578(17) -0.03148(14) 0.0220(6) Uani 1 1 d . . . . .
C14 C 0.24019(14) 0.43356(17) -0.01859(14) 0.0181(6) Uani 1 1 d . . . . .
C15 C 0.20895(14) 0.42181(16) 0.02645(13) 0.0181(6) Uani 1 1 d . . . . .
C16 C 0.18841(14) 0.49602(17) 0.04716(14) 0.0202(6) Uani 1 1 d . . . . .
C17 C 0.19425(16) 0.62673(18) 0.00864(17) 0.0260(7) Uani 1 1 d . . . . .
C18 C 0.2167(2) 0.6660(2) 0.0682(2) 0.0386(9) Uani 1 1 d . . . . .
H18 H 0.2415 0.6423 0.1086 0.046 Uiso 1 1 calc R . . . .
C19 C 0.2020(2) 0.7416(2) 0.0676(3) 0.0522(12) Uani 1 1 d . . . . .
H19 H 0.2169 0.7699 0.1082 0.063 Uiso 1 1 calc R . . . .
C20 C 0.1663(2) 0.7756(2) 0.0093(3) 0.0560(13) Uani 1 1 d . . . . .
H20 H 0.1572 0.8274 0.0093 0.067 Uiso 1 1 calc R . . . .
C21 C 0.1438(2) 0.7348(2) -0.0492(3) 0.0499(11) Uani 1 1 d . . . . .
H21 H 0.1185 0.7583 -0.0895 0.060 Uiso 1 1 calc R . . . .
C22 C 0.15759(19) 0.6594(2) -0.0500(2) 0.0358(8) Uani 1 1 d . . . . .
H22 H 0.1420 0.6309 -0.0904 0.043 Uiso 1 1 calc R . . . .
C23 C 0.21741(16) 0.33860(17) 0.14324(14) 0.0215(6) Uani 1 1 d . . . . .
C24 C 0.27700(18) 0.37007(19) 0.17251(16) 0.0299(7) Uani 1 1 d . . . . .
H24 H 0.3032 0.3823 0.1449 0.036 Uiso 1 1 calc R . . . .
C25 C 0.2981(2) 0.3836(2) 0.24150(17) 0.0395(9) Uani 1 1 d . . . . .
H25 H 0.3390 0.4045 0.2615 0.047 Uiso 1 1 calc R . . . .
C26 C 0.2596(3) 0.3667(2) 0.28106(17) 0.0447(11) Uani 1 1 d . . . . .
H26 H 0.2734 0.3779 0.3282 0.054 Uiso 1 1 calc R . . . .
C27 C 0.2017(2) 0.3339(2) 0.25329(19) 0.0465(11) Uani 1 1 d . . . . .
H27 H 0.1764 0.3210 0.2816 0.056 Uiso 1 1 calc R . . . .
C28 C 0.17949(19) 0.3193(2) 0.18349(16) 0.0321(8) Uani 1 1 d . . . . .
H28 H 0.1392 0.2966 0.1641 0.038 Uiso 1 1 calc R . . . .
C29 C 0.10816(15) 0.32053(17) 0.01824(15) 0.0218(6) Uani 1 1 d . . . . .
C30 C 0.06723(17) 0.3584(2) 0.04719(18) 0.0319(7) Uani 1 1 d . . . . .
H30 H 0.0840 0.3877 0.0868 0.038 Uiso 1 1 calc R . . . .
C31 C 0.00259(19) 0.3530(2) 0.0180(2) 0.0430(9) Uani 1 1 d . . . . .
H31 H -0.0253 0.3777 0.0383 0.052 Uiso 1 1 calc R . . . .
C32 C -0.02185(19) 0.3120(2) -0.0402(2) 0.0409(9) Uani 1 1 d . . . . .
H32 H -0.0665 0.3085 -0.0600 0.049 Uiso 1 1 calc R . . . .
C33 C 0.01820(19) 0.2758(2) -0.07006(18) 0.0370(8) Uani 1 1 d . . . . .
H33 H 0.0010 0.2478 -0.1105 0.044 Uiso 1 1 calc R . . . .
C34 C 0.08316(16) 0.28018(19) -0.04128(16) 0.0268(7) Uani 1 1 d . . . . .
H34 H 0.1107 0.2557 -0.0621 0.032 Uiso 1 1 calc R . . . .
O4 O 0.08127(19) 0.4877(2) -0.06007(19) 0.0700(10) Uani 1 1 d . . . . .
C38 C 0.0477(2) 0.4786(2) -0.1169(2) 0.0478(10) Uani 1 1 d . . . . .
C39 C -0.0223(2) 0.4822(3) -0.1342(3) 0.0577(12) Uani 1 1 d . . . . .
H39A H -0.0347 0.4839 -0.0924 0.087 Uiso 1 1 calc GR . . . .
H39B H -0.0409 0.4379 -0.1605 0.087 Uiso 1 1 calc GR . . . .
H39C H -0.0377 0.5271 -0.1611 0.087 Uiso 1 1 calc GR . . . .
C40 C 0.0746(3) 0.4661(6) -0.1728(4) 0.112(3) Uani 1 1 d . . . . .
H40A H 0.0508 0.4951 -0.2124 0.169 Uiso 1 1 calc GR . . . .
H40B H 0.0720 0.4130 -0.1844 0.169 Uiso 1 1 calc GR . . . .
H40C H 0.1192 0.4818 -0.1589 0.169 Uiso 1 1 calc GR . . . .
O3 O 0.32708(15) 0.52411(19) 0.12626(17) 0.0556(8) Uani 1 1 d . . . . .
C35 C 0.37253(19) 0.5567(2) 0.16252(19) 0.0358(8) Uani 1 1 d . . . . .
C36 C 0.4284(2) 0.5745(3) 0.1397(2) 0.0529(11) Uani 1 1 d . . . . .
H36A H 0.4193 0.5619 0.0915 0.079 Uiso 1 1 calc GR . . . .
H36B H 0.4651 0.5455 0.1664 0.079 Uiso 1 1 calc GR . . . .
H36C H 0.4380 0.6278 0.1461 0.079 Uiso 1 1 calc GR . . . .
C37 C 0.3764(3) 0.5796(4) 0.2327(3) 0.083(2) Uani 1 1 d . . . . .
H37A H 0.3742 0.6341 0.2349 0.124 Uiso 1 1 calc GR . . . .
H37B H 0.4165 0.5622 0.2640 0.124 Uiso 1 1 calc GR . . . .
H37C H 0.3409 0.5577 0.2454 0.124 Uiso 1 1 calc GR . . . .
P3 P 0.0000 0.70314(9) -0.2500 0.0459(4) Uani 1 2 d S T P . .
F1 F -0.0027(6) 0.6559(6) -0.3126(5) 0.134(4) Uiso 0.5 1 d D U . A -1
F2 F 0.0549(5) 0.6561(6) -0.2118(5) 0.122(3) Uiso 0.5 1 d D U . A -1
F3 F 0.0246(7) 0.7719(8) -0.2752(7) 0.174(5) Uiso 0.5 1 d D U . A -1
F4 F -0.0719(5) 0.7383(5) -0.2907(5) 0.109(3) Uiso 0.5 1 d D U . A -1
F5 F -0.0424(7) 0.6453(7) -0.2192(7) 0.155(4) Uiso 0.5 1 d D U . A -1
F6 F -0.0096(6) 0.7470(6) -0.1865(6) 0.122(3) Uiso 0.5 1 d D U . A -1
P4 P 0.0000 0.13997(10) -0.2500 0.0440(4) Uani 1 2 d S T P . .
F7 F -0.0348(4) 0.1223(5) -0.1972(4) 0.083(2) Uiso 0.5 1 d D U . B -1
F8 F -0.0588(3) 0.1196(4) -0.3108(3) 0.0591(14) Uiso 0.5 1 d D U . B -1
F9 F -0.0138(5) 0.2269(4) -0.2582(6) 0.114(3) Uiso 0.5 1 d D U . B -1
F10 F 0.0648(3) 0.1594(4) -0.1872(3) 0.0594(14) Uiso 0.5 1 d D U . B -1
F11 F 0.0231(5) 0.0566(6) -0.2522(6) 0.129(3) Uiso 0.5 1 d D U . B -1
F12 F 0.0435(2) 0.1585(3) -0.2998(2) 0.0403(11) Uiso 0.5 1 d D U . B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3457(7) 7 ?
Pd1 P1 2.3457(7) . ?
Pd1 P2 2.3572(7) . ?
Pd1 P2 2.3572(7) 7 ?
P1 C1 1.801(3) . ?
P1 C7 1.803(3) . ?
P1 C14 1.805(3) . ?
P2 C15 1.804(3) . ?
P2 C23 1.809(3) . ?
P2 C29 1.798(3) . ?
O1 C13 1.202(4) . ?
O2 C16 1.200(4) . ?
N1 C13 1.391(4) . ?
N1 C16 1.391(4) . ?
N1 C17 1.434(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.387(5) . ?
C3 C4 1.378(5) . ?
C4 C5 1.376(6) . ?
C5 C6 1.386(5) . ?
C7 C8 1.386(5) . ?
C7 C12 1.402(4) . ?
C8 C9 1.387(4) . ?
C9 C10 1.382(5) . ?
C10 C11 1.383(5) . ?
C11 C12 1.381(4) . ?
C13 C14 1.501(4) . ?
C14 C15 1.329(4) . ?
C15 C16 1.509(4) . ?
C17 C18 1.374(5) . ?
C17 C22 1.371(5) . ?
C18 C19 1.393(6) . ?
C19 C20 1.370(8) . ?
C20 C21 1.373(7) . ?
C21 C22 1.388(5) . ?
C23 C24 1.392(5) . ?
C23 C28 1.387(4) . ?
C24 C25 1.381(5) . ?
C25 C26 1.376(6) . ?
C26 C27 1.367(7) . ?
C27 C28 1.401(5) . ?
C29 C30 1.398(5) . ?
C29 C34 1.390(4) . ?
C30 C31 1.376(5) . ?
C31 C32 1.375(6) . ?
C32 C33 1.381(6) . ?
C33 C34 1.381(5) . ?
O4 C38 1.196(5) . ?
C38 C39 1.481(7) . ?
C38 C40 1.465(8) . ?
O3 C35 1.208(5) . ?
C35 C36 1.481(5) . ?
C35 C37 1.483(6) . ?
P3 F1 1.532(10) . ?
P3 F2 1.494(10) . ?
P3 F3 1.501(13) . ?
P3 F4 1.680(10) . ?
P3 F5 1.648(12) . ?
P3 F6 1.596(10) . ?
P4 F7 1.541(7) . ?
P4 F8 1.556(6) . ?
P4 F9 1.588(8) . ?
P4 F10 1.655(6) . ?
P4 F11 1.585(10) . ?
P4 F12 1.637(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
P1 Pd1 P1 180.0 7 . ?
P1 Pd1 P2 86.40(2) 7 7 ?
P1 Pd1 P2 93.60(2) 7 . ?
P1 Pd1 P2 86.40(2) . . ?
P1 Pd1 P2 93.60(2) . 7 ?
P2 Pd1 P2 180.00(3) . 7 ?
C1 P1 Pd1 114.67(10) . . ?
C1 P1 C7 108.46(13) . . ?
C1 P1 C14 105.23(14) . . ?
C7 P1 Pd1 116.47(10) . . ?
C7 P1 C14 105.73(14) . . ?
C14 P1 Pd1 105.23(9) . . ?
C15 P2 Pd1 104.29(9) . . ?
C15 P2 C23 101.25(13) . . ?
C23 P2 Pd1 119.66(11) . . ?
C29 P2 Pd1 114.03(10) . . ?
C29 P2 C15 103.92(14) . . ?
C29 P2 C23 111.20(14) . . ?
C13 N1 C17 124.7(2) . . ?
C16 N1 C13 111.5(2) . . ?
C16 N1 C17 123.8(2) . . ?
C2 C1 P1 119.6(2) . . ?
C2 C1 C6 119.9(3) . . ?
C6 C1 P1 120.0(2) . . ?
C3 C2 C1 119.8(3) . . ?
C4 C3 C2 120.0(3) . . ?
C5 C4 C3 120.6(4) . . ?
C4 C5 C6 120.1(3) . . ?
C5 C6 C1 119.7(3) . . ?
C8 C7 P1 119.8(2) . . ?
C8 C7 C12 119.9(3) . . ?
C12 C7 P1 120.3(2) . . ?
C7 C8 C9 120.3(3) . . ?
C10 C9 C8 119.4(3) . . ?
C9 C10 C11 120.8(3) . . ?
C12 C11 C10 120.2(3) . . ?
C11 C12 C7 119.4(3) . . ?
O1 C13 N1 126.5(3) . . ?
O1 C13 C14 127.9(3) . . ?
N1 C13 C14 105.6(2) . . ?
C13 C14 P1 130.2(2) . . ?
C15 C14 P1 120.8(2) . . ?
C15 C14 C13 108.9(3) . . ?
C14 C15 P2 122.4(2) . . ?
C14 C15 C16 108.7(3) . . ?
C16 C15 P2 128.9(2) . . ?
O2 C16 N1 126.7(3) . . ?
O2 C16 C15 127.9(3) . . ?
N1 C16 C15 105.3(2) . . ?
C18 C17 N1 118.7(3) . . ?
C22 C17 N1 119.2(3) . . ?
C22 C17 C18 122.1(3) . . ?
C17 C18 C19 118.1(4) . . ?
C20 C19 C18 120.8(4) . . ?
C19 C20 C21 119.8(4) . . ?
C20 C21 C22 120.5(5) . . ?
C17 C22 C21 118.7(4) . . ?
C24 C23 P2 116.0(2) . . ?
C28 C23 P2 123.8(3) . . ?
C28 C23 C24 120.1(3) . . ?
C25 C24 C23 120.2(3) . . ?
C26 C25 C24 119.7(4) . . ?
C27 C26 C25 120.7(3) . . ?
C26 C27 C28 120.6(3) . . ?
C23 C28 C27 118.7(4) . . ?
C30 C29 P2 121.6(3) . . ?
C34 C29 P2 118.6(2) . . ?
C34 C29 C30 119.6(3) . . ?
C31 C30 C29 119.8(3) . . ?
C32 C31 C30 120.3(4) . . ?
C31 C32 C33 120.4(4) . . ?
C34 C33 C32 120.1(3) . . ?
C33 C34 C29 119.8(3) . . ?
O4 C38 C39 121.8(5) . . ?
O4 C38 C40 121.0(5) . . ?
C40 C38 C39 117.1(4) . . ?
O3 C35 C36 121.6(4) . . ?
O3 C35 C37 122.3(4) . . ?
C36 C35 C37 116.1(4) . . ?
F1 P3 F4 89.6(6) . . ?
F1 P3 F5 95.4(5) . . ?
F1 P3 F6 169.9(6) . . ?
F2 P3 F1 87.3(5) . . ?
F2 P3 F3 109.1(7) . . ?
F2 P3 F4 166.3(5) . . ?
F2 P3 F5 84.5(6) . . ?
F2 P3 F6 97.5(6) . . ?
F3 P3 F1 95.1(6) . . ?
F3 P3 F4 84.5(7) . . ?
F3 P3 F5 163.2(7) . . ?
F3 P3 F6 91.7(7) . . ?
F5 P3 F4 82.5(6) . . ?
F6 P3 F4 83.7(5) . . ?
F6 P3 F5 76.3(6) . . ?
F7 P4 F8 92.9(4) . . ?
F7 P4 F9 99.0(6) . . ?
F7 P4 F10 89.1(3) . . ?
F7 P4 F11 93.4(5) . . ?
F7 P4 F12 174.3(4) . . ?
F8 P4 F9 93.3(5) . . ?
F8 P4 F10 177.2(4) . . ?
F8 P4 F11 87.3(5) . . ?
F8 P4 F12 92.6(3) . . ?
F9 P4 F10 88.2(5) . . ?
F9 P4 F12 82.1(5) . . ?
F11 P4 F9 167.5(6) . . ?
F11 P4 F10 90.7(5) . . ?
F11 P4 F12 85.4(4) . . ?
F12 P4 F10 85.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wyx032-1b
_database_code_depnum_ccdc_archive 'CCDC 1847932'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H25 Cl2 N O2 P2 Pd, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C35.50 H28 Cl5 N O2 P2 Pd'
_chemical_formula_weight         846.18
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3516(8)
_cell_length_b                   15.8507(15)
_cell_length_c                   21.6322(19)
_cell_angle_alpha                77.447(7)
_cell_angle_beta                 76.796(6)
_cell_angle_gamma                71.073(7)
_cell_volume                     3540.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8221
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      1.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.8549
_exptl_absorpt_correction_T_min  0.6199
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1700
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 4 0.2893
0 1 -4 0.3919
1 4 -1 0.0908
-1 -4 -1 0.1152
4 -3 -1 0.0937
-4 4 -2 0.0826

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.1672
_diffrn_reflns_Laue_measured_fraction_full 0.879
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17569
_diffrn_reflns_point_group_measured_fraction_full 0.879
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.375
_diffrn_ambient_temperature      133.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Mo
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6584
_reflns_number_total             12139
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         12139
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0875P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1834
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.09
Uanis(Cl9) = Uanis(C71) = Uanis(Cl10)
3.a Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55),
 C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.20655(6) 0.20413(5) 0.20454(3) 0.01440(17) Uani 1 1 d . . . . .
Cl1 Cl 0.08090(19) 0.12667(17) 0.18187(11) 0.0239(5) Uani 1 1 d . . . . .
Cl2 Cl 0.28133(19) 0.09217(16) 0.28869(10) 0.0211(5) Uani 1 1 d . . . . .
P1 P 0.31681(19) 0.28404(16) 0.22673(10) 0.0138(5) Uani 1 1 d . . . . .
P2 P 0.13442(19) 0.31855(17) 0.12887(11) 0.0159(5) Uani 1 1 d . . . . .
O1 O 0.4435(5) 0.4623(4) 0.1760(3) 0.0203(14) Uani 1 1 d . . . . .
O2 O 0.1812(5) 0.5165(5) 0.0299(3) 0.0235(15) Uani 1 1 d . . . . .
N1 N 0.3291(6) 0.5085(5) 0.0910(3) 0.0169(16) Uani 1 1 d . . . . .
C1 C 0.4826(7) 0.2367(6) 0.2238(4) 0.0127(18) Uani 1 1 d . . . . .
C2 C 0.5646(8) 0.2385(6) 0.1646(4) 0.019(2) Uani 1 1 d . . . . .
H2 H 0.5307 0.2667 0.1264 0.023 Uiso 1 1 calc R . . . .
C3 C 0.6924(8) 0.2004(7) 0.1605(5) 0.026(2) Uani 1 1 d . . . . .
H3 H 0.7464 0.2017 0.1199 0.031 Uiso 1 1 calc R . . . .
C4 C 0.7426(8) 0.1598(6) 0.2161(4) 0.020(2) Uani 1 1 d . . . . .
H4 H 0.8312 0.1331 0.2136 0.024 Uiso 1 1 calc R . . . .
C5 C 0.6648(8) 0.1582(7) 0.2747(4) 0.025(2) Uani 1 1 d . . . . .
H5 H 0.7004 0.1296 0.3123 0.030 Uiso 1 1 calc R . . . .
C6 C 0.5342(7) 0.1978(6) 0.2805(4) 0.0182(19) Uani 1 1 d . . . . .
H6 H 0.4815 0.1984 0.3215 0.022 Uiso 1 1 calc R . . . .
C7 C 0.2446(8) 0.3338(6) 0.2979(4) 0.018(2) Uani 1 1 d . . . . .
C8 C 0.2999(8) 0.3876(6) 0.3200(4) 0.021(2) Uani 1 1 d . . . . .
H8 H 0.3807 0.3940 0.2996 0.025 Uiso 1 1 calc R . . . .
C9 C 0.2334(8) 0.4303(7) 0.3717(4) 0.022(2) Uani 1 1 d . . . . .
H9 H 0.2694 0.4672 0.3864 0.027 Uiso 1 1 calc R . . . .
C10 C 0.1177(8) 0.4219(7) 0.4029(4) 0.024(2) Uani 1 1 d . . . . .
H10 H 0.0740 0.4529 0.4381 0.029 Uiso 1 1 calc R . . . .
C11 C 0.0649(8) 0.3676(7) 0.3824(4) 0.025(2) Uani 1 1 d . . . . .
H11 H -0.0142 0.3595 0.4045 0.030 Uiso 1 1 calc R . . . .
C12 C 0.1274(7) 0.3253(6) 0.3299(4) 0.0176(19) Uani 1 1 d . . . . .
H12 H 0.0895 0.2897 0.3153 0.021 Uiso 1 1 calc R . . . .
C13 C 0.3697(7) 0.4525(6) 0.1472(4) 0.0139(18) Uani 1 1 d . . . . .
C14 C 0.3046(7) 0.3799(6) 0.1627(4) 0.0131(18) Uani 1 1 d . . . . .
C15 C 0.2277(7) 0.3967(6) 0.1212(4) 0.0128(18) Uani 1 1 d . . . . .
C16 C 0.2386(7) 0.4792(6) 0.0730(4) 0.0168(19) Uani 1 1 d . . . . .
C17 C 0.3714(8) 0.5849(6) 0.0602(4) 0.0169(19) Uani 1 1 d . . . . .
C18 C 0.5018(8) 0.5755(7) 0.0486(4) 0.019(2) Uani 1 1 d . . . . .
H18 H 0.5603 0.5189 0.0604 0.023 Uiso 1 1 calc R . . . .
C19 C 0.5438(9) 0.6503(7) 0.0195(4) 0.026(2) Uani 1 1 d . . . . .
H19 H 0.6315 0.6452 0.0120 0.031 Uiso 1 1 calc R . . . .
C20 C 0.4589(9) 0.7314(7) 0.0018(4) 0.028(2) Uani 1 1 d . U . . .
H20 H 0.4881 0.7825 -0.0175 0.034 Uiso 1 1 calc R . . . .
C21 C 0.3323(10) 0.7395(7) 0.0117(4) 0.030(2) Uani 1 1 d . . . . .
H21 H 0.2752 0.7956 -0.0025 0.036 Uiso 1 1 calc R . . . .
C22 C 0.2860(9) 0.6670(7) 0.0422(5) 0.029(2) Uani 1 1 d . . . . .
H22 H 0.1978 0.6737 0.0505 0.035 Uiso 1 1 calc R . . . .
C23 C -0.0273(7) 0.3847(6) 0.1544(4) 0.0161(19) Uani 1 1 d . . . . .
C24 C -0.0507(8) 0.4432(7) 0.1962(4) 0.024(2) Uani 1 1 d . . . . .
H24 H 0.0174 0.4545 0.2084 0.029 Uiso 1 1 calc R . . . .
C25 C -0.1765(8) 0.4869(7) 0.2215(5) 0.026(2) Uani 1 1 d . . . . .
H25 H -0.1938 0.5289 0.2501 0.032 Uiso 1 1 calc R . . . .
C26 C -0.2741(8) 0.4684(7) 0.2045(5) 0.029(2) Uani 1 1 d . . . . .
H26 H -0.3589 0.4969 0.2223 0.034 Uiso 1 1 calc R . . . .
C27 C -0.2509(8) 0.4105(7) 0.1630(5) 0.033(3) Uani 1 1 d . . . . .
H27 H -0.3195 0.3994 0.1512 0.039 Uiso 1 1 calc R . . . .
C28 C -0.1281(8) 0.3670(7) 0.1375(4) 0.024(2) Uani 1 1 d . . . . .
H28 H -0.1122 0.3256 0.1087 0.028 Uiso 1 1 calc R . . . .
C29 C 0.1513(7) 0.2946(6) 0.0490(4) 0.019(2) Uani 1 1 d . . . . .
C30 C 0.0896(8) 0.3596(7) 0.0034(4) 0.025(2) Uani 1 1 d . . . . .
H30 H 0.0345 0.4159 0.0141 0.030 Uiso 1 1 calc R . . . .
C31 C 0.1117(9) 0.3392(8) -0.0598(5) 0.032(2) Uani 1 1 d . . . . .
H31 H 0.0710 0.3824 -0.0920 0.039 Uiso 1 1 calc R . . . .
C32 C 0.1913(10) 0.2575(9) -0.0747(5) 0.042(3) Uani 1 1 d . . . . .
H32 H 0.2056 0.2451 -0.1173 0.051 Uiso 1 1 calc R . . . .
C33 C 0.2515(9) 0.1923(8) -0.0281(5) 0.032(3) Uani 1 1 d . . . . .
H33 H 0.3066 0.1362 -0.0391 0.038 Uiso 1 1 calc R . . . .
C34 C 0.2309(7) 0.2094(6) 0.0338(4) 0.019(2) Uani 1 1 d . . . . .
H34 H 0.2695 0.1648 0.0660 0.023 Uiso 1 1 calc R . . . .
Pd2 Pd 0.32704(6) 0.67391(5) 0.40062(3) 0.01613(18) Uani 1 1 d . . . . .
Cl3 Cl 0.1707(2) 0.60426(17) 0.45759(11) 0.0272(6) Uani 1 1 d . . . . .
Cl4 Cl 0.4591(2) 0.55104(17) 0.34899(12) 0.0285(6) Uani 1 1 d . . . . .
P3 P 0.46262(19) 0.75103(17) 0.34936(11) 0.0163(5) Uani 1 1 d . . . . .
P4 P 0.20909(19) 0.79409(17) 0.44629(11) 0.0151(5) Uani 1 1 d . . . . .
O3 O 0.5655(5) 0.9383(4) 0.3399(3) 0.0204(14) Uani 1 1 d . . . . .
O4 O 0.1928(5) 1.0003(4) 0.4823(3) 0.0198(14) Uani 1 1 d . . . . .
N2 N 0.3914(6) 0.9886(5) 0.4170(3) 0.0145(16) Uani 1 1 d . . . . .
C35 C 0.4534(8) 0.7873(7) 0.2640(4) 0.022(2) Uani 1 1 d . . . . .
C36 C 0.3708(8) 0.8698(7) 0.2445(4) 0.020(2) Uani 1 1 d . . . . .
H36 H 0.3267 0.9103 0.2743 0.024 Uiso 1 1 calc R . . . .
C37 C 0.3530(9) 0.8931(7) 0.1807(4) 0.028(2) Uani 1 1 d . . . . .
H37 H 0.2969 0.9497 0.1665 0.034 Uiso 1 1 calc R . . . .
C38 C 0.4167(9) 0.8340(8) 0.1389(5) 0.034(3) Uani 1 1 d . . . . .
H38 H 0.4041 0.8498 0.0955 0.041 Uiso 1 1 calc R . . . .
C39 C 0.4976(10) 0.7535(8) 0.1577(5) 0.036(3) Uani 1 1 d . . . . .
H39 H 0.5425 0.7142 0.1271 0.043 Uiso 1 1 calc R . . . .
C40 C 0.5158(8) 0.7272(8) 0.2218(4) 0.029(2) Uani 1 1 d . . . . .
H40 H 0.5697 0.6696 0.2356 0.035 Uiso 1 1 calc R . . . .
C41 C 0.6289(8) 0.7010(7) 0.3567(5) 0.024(2) Uani 1 1 d . . . . .
C42 C 0.7178(8) 0.7366(7) 0.3133(5) 0.025(2) Uani 1 1 d . . . . .
H42 H 0.6934 0.7832 0.2787 0.030 Uiso 1 1 calc R . . . .
C43 C 0.8450(8) 0.7021(7) 0.3217(6) 0.033(3) Uani 1 1 d . . . . .
H43 H 0.9074 0.7261 0.2930 0.040 Uiso 1 1 calc R . . . .
C44 C 0.8780(10) 0.6353(8) 0.3702(6) 0.044(3) Uani 1 1 d . . . . .
H44 H 0.9644 0.6105 0.3746 0.053 Uiso 1 1 calc R . . . .
C45 C 0.7862(9) 0.6017(8) 0.4145(6) 0.041(3) Uani 1 1 d . . . . .
H45 H 0.8098 0.5568 0.4501 0.050 Uiso 1 1 calc R . . . .
C46 C 0.6635(9) 0.6336(7) 0.4063(5) 0.032(2) Uani 1 1 d . . . . .
H46 H 0.6016 0.6090 0.4350 0.039 Uiso 1 1 calc R . . . .
C47 C 0.4701(7) 0.9310(6) 0.3751(4) 0.0102(17) Uani 1 1 d . . . . .
C48 C 0.4099(7) 0.8561(6) 0.3820(4) 0.0147(18) Uani 1 1 d . . . . .
C49 C 0.3010(7) 0.8737(6) 0.4249(4) 0.0150(19) Uani 1 1 d . . . . .
C50 C 0.2812(7) 0.9614(6) 0.4467(4) 0.0157(19) Uani 1 1 d . . . . .
C51 C 0.4158(7) 1.0668(6) 0.4288(4) 0.0126(18) Uani 1 1 d . . . . .
C52 C 0.5395(8) 1.0638(6) 0.4303(4) 0.0159(19) Uani 1 1 d . . . . .
H52 H 0.6067 1.0105 0.4233 0.019 Uiso 1 1 calc R . . . .
C53 C 0.5640(8) 1.1375(7) 0.4416(4) 0.020(2) Uani 1 1 d . . . . .
H53 H 0.6486 1.1363 0.4408 0.024 Uiso 1 1 calc R . . . .
C54 C 0.4664(9) 1.2136(7) 0.4543(4) 0.029(2) Uani 1 1 d . . . . .
H54 H 0.4832 1.2646 0.4627 0.035 Uiso 1 1 calc R . . . .
C55 C 0.3403(9) 1.2152(6) 0.4547(4) 0.025(2) Uani 1 1 d . . . . .
H55 H 0.2719 1.2664 0.4651 0.029 Uiso 1 1 calc R . . . .
C56 C 0.3182(8) 1.1434(6) 0.4401(4) 0.020(2) Uani 1 1 d . . . . .
H56 H 0.2346 1.1460 0.4376 0.024 Uiso 1 1 calc R . . . .
C57 C 0.1783(8) 0.7751(6) 0.5333(4) 0.019(2) Uani 1 1 d . . . . .
C58 C 0.2589(8) 0.7004(7) 0.5649(4) 0.022(2) Uani 1 1 d . . . . .
H58 H 0.3241 0.6590 0.5411 0.026 Uiso 1 1 calc R . . . .
C59 C 0.2436(9) 0.6866(8) 0.6316(4) 0.032(3) Uani 1 1 d . . . . .
H59 H 0.2981 0.6358 0.6536 0.039 Uiso 1 1 calc R . . . .
C60 C 0.1490(9) 0.7471(8) 0.6655(4) 0.029(3) Uani 1 1 d . . . . .
H60 H 0.1393 0.7380 0.7110 0.035 Uiso 1 1 calc R . . . .
C61 C 0.0704(8) 0.8183(7) 0.6356(4) 0.024(2) Uani 1 1 d . . . . .
H61 H 0.0042 0.8579 0.6604 0.029 Uiso 1 1 calc R . . . .
C62 C 0.0836(7) 0.8361(7) 0.5683(4) 0.018(2) Uani 1 1 d . . . . .
H62 H 0.0294 0.8882 0.5473 0.022 Uiso 1 1 calc R . . . .
C63 C 0.0652(7) 0.8534(7) 0.4141(4) 0.018(2) Uani 1 1 d . . . . .
C64 C -0.0393(7) 0.8212(7) 0.4338(4) 0.021(2) Uani 1 1 d . . . . .
H64 H -0.0414 0.7742 0.4694 0.025 Uiso 1 1 calc R . . . .
C65 C -0.1410(8) 0.8580(7) 0.4012(4) 0.023(2) Uani 1 1 d . . . . .
H65 H -0.2128 0.8360 0.4148 0.028 Uiso 1 1 calc R . . . .
C66 C -0.1392(8) 0.9261(7) 0.3491(5) 0.027(2) Uani 1 1 d . . . . .
H66 H -0.2078 0.9493 0.3260 0.033 Uiso 1 1 calc R . . . .
C67 C -0.0370(8) 0.9600(7) 0.3312(4) 0.023(2) Uani 1 1 d . . . . .
H67 H -0.0360 1.0081 0.2963 0.027 Uiso 1 1 calc R . . . .
C68 C 0.0646(8) 0.9241(6) 0.3639(4) 0.021(2) Uani 1 1 d . . . . .
H68 H 0.1344 0.9484 0.3515 0.025 Uiso 1 1 calc R . . . .
Cl5 Cl 0.5359(3) 0.0472(2) 0.10767(16) 0.0616(9) Uani 1 1 d . . . . .
Cl6 Cl 0.7415(3) -0.0643(2) 0.17521(16) 0.0603(9) Uani 1 1 d . . . . .
C69 C 0.5853(9) 0.0034(7) 0.1825(5) 0.033(2) Uani 1 1 d . . . . .
H69A H 0.5762 0.0540 0.2048 0.039 Uiso 1 1 calc R . . . .
H69B H 0.5298 -0.0326 0.2092 0.039 Uiso 1 1 calc R . . . .
Cl7 Cl 0.1241(2) 0.6009(2) 0.21389(14) 0.0429(7) Uani 1 1 d . . . . .
Cl8 Cl 0.1586(3) 0.7389(2) 0.27118(16) 0.0519(9) Uani 1 1 d . . . . .
C70 C 0.2271(11) 0.6435(10) 0.2404(8) 0.077(5) Uani 1 1 d . . . . .
H70A H 0.2690 0.5968 0.2734 0.092 Uiso 1 1 calc R . . . .
H70B H 0.2937 0.6538 0.2037 0.092 Uiso 1 1 calc R . . . .
Cl9 Cl 0.0542(5) 0.8514(4) 0.1159(3) 0.1497(18) Uani 1 1 d . . . . .
Cl10 Cl 0.1612(5) 0.9846(4) 0.0303(3) 0.1497(18) Uani 1 1 d . . . . .
C71 C 0.0468(19) 0.9758(15) 0.0867(11) 0.1497(18) Uani 1 1 d . . . . .
H71A H -0.0341 1.0086 0.0712 0.180 Uiso 1 1 calc R . . . .
H71B H 0.0502 1.0035 0.1229 0.180 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.345(2) . ?
Pd1 Cl2 2.347(2) . ?
Pd1 P1 2.229(2) . ?
Pd1 P2 2.235(3) . ?
P1 C1 1.778(8) . ?
P1 C7 1.787(9) . ?
P1 C14 1.811(9) . ?
P2 C15 1.834(8) . ?
P2 C23 1.820(9) . ?
P2 C29 1.803(9) . ?
O1 C13 1.215(9) . ?
O2 C16 1.197(10) . ?
N1 C13 1.415(11) . ?
N1 C16 1.413(10) . ?
N1 C17 1.422(10) . ?
C1 C2 1.402(10) . ?
C1 C6 1.411(11) . ?
C2 C3 1.369(12) . ?
C3 C4 1.387(12) . ?
C4 C5 1.370(11) . ?
C5 C6 1.397(12) . ?
C7 C8 1.418(11) . ?
C7 C12 1.387(11) . ?
C8 C9 1.376(12) . ?
C9 C10 1.366(11) . ?
C10 C11 1.386(12) . ?
C11 C12 1.377(12) . ?
C13 C14 1.501(11) . ?
C14 C15 1.319(11) . ?
C15 C16 1.505(12) . ?
C17 C18 1.407(11) . ?
C17 C22 1.386(13) . ?
C18 C19 1.391(12) . ?
C19 C20 1.371(14) . ?
C20 C21 1.371(13) . ?
C21 C22 1.392(13) . ?
C23 C24 1.358(12) . ?
C23 C28 1.402(11) . ?
C24 C25 1.410(12) . ?
C25 C26 1.375(13) . ?
C26 C27 1.347(13) . ?
C27 C28 1.383(12) . ?
C29 C30 1.389(13) . ?
C29 C34 1.419(12) . ?
C30 C31 1.421(12) . ?
C31 C32 1.373(16) . ?
C32 C33 1.399(15) . ?
C33 C34 1.377(12) . ?
Pd2 Cl3 2.359(2) . ?
Pd2 Cl4 2.361(2) . ?
Pd2 P3 2.224(2) . ?
Pd2 P4 2.226(2) . ?
P3 C35 1.828(9) . ?
P3 C41 1.825(9) . ?
P3 C48 1.817(9) . ?
P4 C49 1.810(8) . ?
P4 C57 1.810(9) . ?
P4 C63 1.810(9) . ?
O3 C47 1.197(9) . ?
O4 C50 1.198(9) . ?
N2 C47 1.384(10) . ?
N2 C50 1.423(9) . ?
N2 C51 1.440(10) . ?
C35 C36 1.383(14) . ?
C35 C40 1.374(12) . ?
C36 C37 1.392(12) . ?
C37 C38 1.359(14) . ?
C38 C39 1.350(15) . ?
C39 C40 1.401(13) . ?
C41 C42 1.388(12) . ?
C41 C46 1.367(14) . ?
C42 C43 1.407(12) . ?
C43 C44 1.343(15) . ?
C44 C45 1.404(15) . ?
C45 C46 1.358(13) . ?
C47 C48 1.517(11) . ?
C48 C49 1.353(11) . ?
C49 C50 1.497(12) . ?
C51 C52 1.397(11) . ?
C51 C56 1.376(12) . ?
C52 C53 1.368(12) . ?
C53 C54 1.376(14) . ?
C54 C55 1.421(12) . ?
C55 C56 1.355(12) . ?
C57 C58 1.392(13) . ?
C57 C62 1.391(12) . ?
C58 C59 1.389(12) . ?
C59 C60 1.374(14) . ?
C60 C61 1.334(14) . ?
C61 C62 1.405(12) . ?
C63 C64 1.384(11) . ?
C63 C68 1.382(12) . ?
C64 C65 1.388(12) . ?
C65 C66 1.382(13) . ?
C66 C67 1.376(12) . ?
C67 C68 1.387(12) . ?
Cl5 C69 1.758(10) . ?
Cl6 C69 1.741(11) . ?
Cl7 C70 1.772(11) . ?
Cl8 C70 1.665(13) . ?
Cl9 C71 1.92(2) . ?
Cl10 C71 1.586(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 Cl2 94.44(8) . . ?
P1 Pd1 Cl1 176.94(9) . . ?
P1 Pd1 Cl2 87.30(8) . . ?
P1 Pd1 P2 89.23(9) . . ?
P2 Pd1 Cl1 88.92(8) . . ?
P2 Pd1 Cl2 175.66(9) . . ?
C1 P1 Pd1 119.3(3) . . ?
C1 P1 C7 111.0(4) . . ?
C1 P1 C14 103.3(4) . . ?
C7 P1 Pd1 112.9(3) . . ?
C7 P1 C14 103.9(4) . . ?
C14 P1 Pd1 104.5(3) . . ?
C15 P2 Pd1 105.2(3) . . ?
C23 P2 Pd1 112.7(3) . . ?
C23 P2 C15 103.9(4) . . ?
C29 P2 Pd1 118.1(3) . . ?
C29 P2 C15 106.0(4) . . ?
C29 P2 C23 109.6(4) . . ?
C13 N1 C17 123.5(6) . . ?
C16 N1 C13 109.9(7) . . ?
C16 N1 C17 126.5(7) . . ?
C2 C1 P1 120.0(6) . . ?
C2 C1 C6 118.9(7) . . ?
C6 C1 P1 121.1(6) . . ?
C3 C2 C1 121.4(8) . . ?
C2 C3 C4 119.5(8) . . ?
C5 C4 C3 120.2(8) . . ?
C4 C5 C6 121.6(9) . . ?
C5 C6 C1 118.2(8) . . ?
C8 C7 P1 121.6(6) . . ?
C12 C7 P1 119.5(6) . . ?
C12 C7 C8 118.7(8) . . ?
C9 C8 C7 118.3(7) . . ?
C10 C9 C8 122.6(8) . . ?
C9 C10 C11 119.3(8) . . ?
C12 C11 C10 119.7(8) . . ?
C11 C12 C7 121.3(8) . . ?
O1 C13 N1 125.8(8) . . ?
O1 C13 C14 128.1(8) . . ?
N1 C13 C14 106.2(7) . . ?
C13 C14 P1 129.8(6) . . ?
C15 C14 P1 121.7(6) . . ?
C15 C14 C13 108.5(7) . . ?
C14 C15 P2 118.1(7) . . ?
C14 C15 C16 110.2(7) . . ?
C16 C15 P2 131.7(6) . . ?
O2 C16 N1 125.3(8) . . ?
O2 C16 C15 129.4(8) . . ?
N1 C16 C15 105.1(7) . . ?
C18 C17 N1 118.6(8) . . ?
C22 C17 N1 120.7(7) . . ?
C22 C17 C18 120.7(8) . . ?
C19 C18 C17 119.0(9) . . ?
C20 C19 C18 120.1(8) . . ?
C19 C20 C21 120.6(9) . . ?
C20 C21 C22 121.1(10) . . ?
C17 C22 C21 118.4(8) . . ?
C24 C23 P2 119.6(6) . . ?
C24 C23 C28 119.9(8) . . ?
C28 C23 P2 120.0(7) . . ?
C23 C24 C25 119.6(8) . . ?
C26 C25 C24 119.5(9) . . ?
C27 C26 C25 120.8(8) . . ?
C26 C27 C28 120.6(9) . . ?
C27 C28 C23 119.5(9) . . ?
C30 C29 P2 120.1(7) . . ?
C30 C29 C34 121.4(8) . . ?
C34 C29 P2 118.5(7) . . ?
C29 C30 C31 117.8(9) . . ?
C32 C31 C30 120.6(10) . . ?
C31 C32 C33 120.9(9) . . ?
C34 C33 C32 120.0(10) . . ?
C33 C34 C29 119.3(9) . . ?
Cl3 Pd2 Cl4 97.02(8) . . ?
P3 Pd2 Cl3 174.92(9) . . ?
P3 Pd2 Cl4 87.96(8) . . ?
P3 Pd2 P4 89.04(8) . . ?
P4 Pd2 Cl3 85.97(8) . . ?
P4 Pd2 Cl4 177.00(8) . . ?
C35 P3 Pd2 112.9(3) . . ?
C41 P3 Pd2 118.3(3) . . ?
C41 P3 C35 108.0(4) . . ?
C48 P3 Pd2 106.0(3) . . ?
C48 P3 C35 103.9(4) . . ?
C48 P3 C41 106.6(4) . . ?
C49 P4 Pd2 105.9(3) . . ?
C49 P4 C57 104.7(4) . . ?
C49 P4 C63 104.6(4) . . ?
C57 P4 Pd2 115.4(3) . . ?
C63 P4 Pd2 113.9(3) . . ?
C63 P4 C57 111.2(4) . . ?
C47 N2 C50 111.2(7) . . ?
C47 N2 C51 124.9(6) . . ?
C50 N2 C51 123.9(7) . . ?
C36 C35 P3 119.3(7) . . ?
C40 C35 P3 119.1(8) . . ?
C40 C35 C36 121.0(9) . . ?
C35 C36 C37 119.4(9) . . ?
C38 C37 C36 119.3(10) . . ?
C39 C38 C37 121.6(10) . . ?
C38 C39 C40 120.6(10) . . ?
C35 C40 C39 118.1(11) . . ?
C42 C41 P3 118.5(8) . . ?
C46 C41 P3 120.3(7) . . ?
C46 C41 C42 121.1(9) . . ?
C41 C42 C43 118.4(10) . . ?
C44 C43 C42 119.9(10) . . ?
C43 C44 C45 120.7(10) . . ?
C46 C45 C44 119.7(11) . . ?
C45 C46 C41 120.0(10) . . ?
O3 C47 N2 127.7(8) . . ?
O3 C47 C48 126.4(7) . . ?
N2 C47 C48 105.8(6) . . ?
C47 C48 P3 132.4(6) . . ?
C49 C48 P3 118.9(6) . . ?
C49 C48 C47 108.4(7) . . ?
C48 C49 P4 119.4(7) . . ?
C48 C49 C50 108.8(7) . . ?
C50 C49 P4 131.8(6) . . ?
O4 C50 N2 126.8(8) . . ?
O4 C50 C49 127.8(7) . . ?
N2 C50 C49 105.4(7) . . ?
C52 C51 N2 119.4(8) . . ?
C56 C51 N2 120.6(7) . . ?
C56 C51 C52 120.0(8) . . ?
C53 C52 C51 120.0(9) . . ?
C52 C53 C54 120.2(8) . . ?
C53 C54 C55 119.4(9) . . ?
C56 C55 C54 119.7(9) . . ?
C55 C56 C51 120.6(8) . . ?
C58 C57 P4 117.9(7) . . ?
C62 C57 P4 121.8(7) . . ?
C62 C57 C58 120.1(8) . . ?
C59 C58 C57 119.7(9) . . ?
C60 C59 C58 119.5(10) . . ?
C61 C60 C59 121.2(9) . . ?
C60 C61 C62 121.4(9) . . ?
C57 C62 C61 118.0(9) . . ?
C64 C63 P4 120.3(7) . . ?
C68 C63 P4 119.7(6) . . ?
C68 C63 C64 119.4(8) . . ?
C63 C64 C65 119.7(9) . . ?
C66 C65 C64 120.9(8) . . ?
C67 C66 C65 119.2(9) . . ?
C66 C67 C68 120.3(9) . . ?
C63 C68 C67 120.5(8) . . ?
Cl6 C69 Cl5 112.5(5) . . ?
Cl8 C70 Cl7 115.3(7) . . ?
Cl10 C71 Cl9 110.4(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_wyx032-1b           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.879 Note  
RESPONSE: Due to a power blackout data collection is incomplete
;
####################################################################### 
# 
# 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_wyx032-1a
_database_code_depnum_ccdc_archive 'CCDC 1847931'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut f?r Technologie (KIT)
Germany
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H25 Cl2 N O2 P2 Pd, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C34.50 H26 Cl3 N O2 P2 Pd'
_chemical_formula_weight         761.25
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   27.3505(14)
_cell_length_b                   17.7863(13)
_cell_length_c                   27.8832(14)
_cell_angle_alpha                90
_cell_angle_beta                 111.516(4)
_cell_angle_gamma                90
_cell_volume                     12619.0(13)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    145443
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      33.58
_cell_measurement_theta_min      1.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.9311
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -3 -1 0.3027
-4 3 1 0.3027
-3 -1 -4 0.0639
3 1 4 0.0639
-3 -2 4 0.0560
3 2 -4 0.0560

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            88531
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.451
_diffrn_ambient_temperature      133.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Mo
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19811
_reflns_number_total             24787
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1567
_refine_ls_number_reflns         24787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+5.8677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C138(H13A,H13B), C137(H13C,H13D)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C42(H42), C18(H18), C25(H25), C80(H80), C96(H96), C70(H70),
 C114(H114), C108(H108), C136(H136), C12(H12), C135(H135), C126(H126), C11(H11),
  C113(H113), C76(H76), C132(H132), C105(H105), C134(H134), C104(H104),
 C77(H77), C79(H79), C73(H73), C74(H74), C133(H133), C110(H110), C71(H71),
 C62(H62), C28(H28), C88(H88), C89(H89), C94(H94), C8(H8), C68(H68), C93(H93),
 C87(H87), C90(H90), C86(H86), C65(H65), C58(H58), C95(H95), C112(H112),
 C92(H92), C111(H111), C106(H106), C59(H59), C78(H78), C10(H10), C64(H64),
 C9(H9), C60(H60), C26(H26), C52(H52), C34(H34), C6(H6), C54(H54), C53(H53),
 C45(H45), C46(H46), C33(H33), C55(H55), C40(H40), C30(H30), C56(H56), C66(H66),
  C37(H37), C44(H44), C5(H5), C39(H39), C38(H38), C36(H36), C27(H27), C2(H2),
 C67(H67), C21(H21), C20(H20), C120(H120), C127(H127), C124(H124), C22(H22),
 C32(H32), C19(H19), C31(H31), C129(H129), C4(H4), C61(H61), C3(H3), C128(H128),
  C130(H130), C102(H102), C98(H98), C122(H122), C123(H123), C121(H121),
 C43(H43), C107(H107), C101(H101), C99(H99), C100(H100), C72(H72)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.06381(2) 0.69349(2) 0.14308(2) 0.01374(4) Uani 1 1 d . . . . .
Pd2 Pd 0.43152(2) 0.32855(2) 0.36360(2) 0.01400(4) Uani 1 1 d . . . . .
Pd3 Pd 0.18483(2) 0.31728(2) 0.60839(2) 0.01317(4) Uani 1 1 d . . . . .
P2 P 0.13027(2) 0.61579(3) 0.18257(2) 0.01363(11) Uani 1 1 d . . . . .
Cl1 Cl 0.06738(2) 0.65337(3) 0.06420(2) 0.02296(12) Uani 1 1 d . . . . .
Cl2 Cl -0.00492(2) 0.77734(3) 0.10411(2) 0.02326(12) Uani 1 1 d . . . . .
P5 P 0.11851(2) 0.39442(3) 0.56643(2) 0.01286(11) Uani 1 1 d . . . . .
Cl3 Cl 0.50321(2) 0.24930(3) 0.40635(2) 0.02249(12) Uani 1 1 d . . . . .
P4 P 0.43341(2) 0.27864(3) 0.29138(2) 0.01396(11) Uani 1 1 d . . . . .
P6 P 0.18071(2) 0.27130(3) 0.53266(2) 0.01339(11) Uani 1 1 d . . . . .
P1 P 0.06791(2) 0.73393(3) 0.22054(2) 0.01557(12) Uani 1 1 d . . . . .
Cl4 Cl 0.42421(2) 0.38248(3) 0.43753(2) 0.02399(12) Uani 1 1 d . . . . .
Cl5 Cl 0.25594(2) 0.23550(3) 0.64739(2) 0.02173(12) Uani 1 1 d . . . . .
P3 P 0.36468(2) 0.40121(3) 0.31654(2) 0.01364(11) Uani 1 1 d . . . . .
Cl6 Cl 0.18275(2) 0.36420(3) 0.68637(2) 0.02244(12) Uani 1 1 d . . . . .
Pd4 Pd 0.31625(2) 0.81063(2) 0.38979(2) 0.01377(4) Uani 1 1 d . . . . .
Cl8 Cl 0.32894(2) 0.85186(3) 0.31542(2) 0.02420(13) Uani 1 1 d . . . . .
Cl7 Cl 0.24434(2) 0.73247(3) 0.34774(2) 0.02216(12) Uani 1 1 d . . . . .
P7 P 0.38439(2) 0.88315(3) 0.43368(2) 0.01399(11) Uani 1 1 d . . . . .
P8 P 0.31185(2) 0.77162(3) 0.46402(2) 0.01448(11) Uani 1 1 d . . . . .
Cl12 Cl 0.43633(3) 0.42008(5) 0.63956(3) 0.04293(18) Uani 1 1 d . . . . .
N1 N 0.16101(7) 0.59982(10) 0.33823(7) 0.0153(4) Uani 1 1 d . . . . .
N3 N 0.08948(7) 0.40025(10) 0.41077(7) 0.0147(4) Uani 1 1 d . . . . .
O3 O 0.29349(6) 0.47222(10) 0.19564(6) 0.0252(4) Uani 1 1 d . . . . .
N2 N 0.34295(7) 0.39547(10) 0.16215(7) 0.0147(4) Uani 1 1 d . . . . .
O7 O 0.46022(6) 0.95818(9) 0.55275(6) 0.0227(4) Uani 1 1 d . . . . .
O5 O 0.04634(6) 0.47922(9) 0.44917(6) 0.0215(3) Uani 1 1 d . . . . .
C51 C 0.32746(8) 0.42344(12) 0.11052(8) 0.0163(4) Uani 1 1 d . . . . .
O2 O 0.20525(6) 0.52728(9) 0.29725(6) 0.0214(3) Uani 1 1 d . . . . .
N4 N 0.40578(7) 0.89564(10) 0.58767(7) 0.0149(4) Uani 1 1 d . . . . .
C119 C 0.42357(8) 0.92742(12) 0.63856(8) 0.0159(4) Uani 1 1 d . . . . .
C35 C 0.37488(9) 0.50077(12) 0.32769(8) 0.0173(5) Uani 1 1 d . . . . .
C83 C 0.13461(8) 0.33118(12) 0.48397(8) 0.0136(4) Uani 1 1 d . . . . .
O6 O 0.13694(6) 0.29678(9) 0.40061(6) 0.0214(3) Uani 1 1 d . . . . .
C17 C 0.18324(9) 0.57195(12) 0.38991(8) 0.0168(4) Uani 1 1 d . . . . .
C69 C 0.13222(9) 0.49294(12) 0.58089(8) 0.0156(4) Uani 1 1 d . . . . .
C85 C 0.06865(9) 0.42666(12) 0.35877(8) 0.0176(5) Uani 1 1 d . . . . .
O1 O 0.10780(7) 0.69442(9) 0.35002(6) 0.0241(4) Uani 1 1 d . . . . .
C23 C 0.12002(9) 0.51825(12) 0.16377(8) 0.0177(5) Uani 1 1 d . . . . .
C82 C 0.10858(8) 0.38403(12) 0.49846(8) 0.0133(4) Uani 1 1 d . . . . .
C49 C 0.38762(8) 0.33387(12) 0.23935(8) 0.0143(4) Uani 1 1 d . . . . .
C81 C 0.07636(8) 0.42906(12) 0.45146(8) 0.0143(4) Uani 1 1 d . . . . .
C16 C 0.17419(8) 0.57489(12) 0.29637(8) 0.0156(4) Uani 1 1 d . . . . .
C24 C 0.06901(9) 0.49278(13) 0.13728(9) 0.0233(5) Uani 1 1 d . . . . .
H24 H 0.0402 0.5267 0.1290 0.028 Uiso 1 1 calc R . . . .
C42 C 0.28860(9) 0.39211(13) 0.36033(9) 0.0199(5) Uani 1 1 d . . . . .
H42 H 0.3108 0.4240 0.3867 0.024 Uiso 1 1 calc R . . . .
C15 C 0.14010(8) 0.62005(12) 0.25067(8) 0.0156(4) Uani 1 1 d . . . . .
C103 C 0.37783(9) 0.98196(12) 0.41833(8) 0.0168(5) Uani 1 1 d . . . . .
C18 C 0.15206(9) 0.56864(13) 0.41966(9) 0.0209(5) Uani 1 1 d . . . . .
H18 H 0.1163 0.5839 0.4056 0.025 Uiso 1 1 calc R . . . .
C48 C 0.35877(8) 0.38644(12) 0.25018(8) 0.0141(4) Uani 1 1 d . . . . .
C13 C 0.12502(8) 0.65912(12) 0.32290(8) 0.0165(4) Uani 1 1 d . . . . .
C25 C 0.06036(11) 0.41773(15) 0.12306(11) 0.0348(6) Uani 1 1 d . . . . .
H25 H 0.0256 0.4001 0.1055 0.042 Uiso 1 1 calc R . . . .
O4 O 0.39529(6) 0.29247(9) 0.15993(6) 0.0232(4) Uani 1 1 d . . . . .
C14 C 0.11240(8) 0.66905(12) 0.26629(8) 0.0157(4) Uani 1 1 d . . . . .
C80 C 0.04676(9) 0.38836(13) 0.61552(9) 0.0205(5) Uani 1 1 d . . . . .
H80 H 0.0702 0.4203 0.6409 0.025 Uiso 1 1 calc R . . . .
C131 C 0.34100(9) 0.68055(12) 0.48504(9) 0.0187(5) Uani 1 1 d . . . . .
C96 C 0.18487(9) 0.11591(13) 0.54002(9) 0.0218(5) Uani 1 1 d . . . . .
H96 H 0.2220 0.1215 0.5547 0.026 Uiso 1 1 calc R . . . .
C70 C 0.09182(10) 0.54625(13) 0.56609(9) 0.0207(5) Uani 1 1 d . . . . .
H70 H 0.0563 0.5310 0.5494 0.025 Uiso 1 1 calc R . . . .
C114 C 0.46839(9) 0.78674(14) 0.46539(9) 0.0237(5) Uani 1 1 d . . . . .
H114 H 0.4538 0.7699 0.4896 0.028 Uiso 1 1 calc R . . . .
C75 C 0.05666(8) 0.36940(12) 0.57128(8) 0.0154(4) Uani 1 1 d . . . . .
C7 C 0.10040(9) 0.82372(12) 0.23896(9) 0.0199(5) Uani 1 1 d . . . . .
C109 C 0.44556(9) 0.84682(12) 0.43310(8) 0.0168(4) Uani 1 1 d . . . . .
C125 C 0.24858(9) 0.78253(12) 0.46980(8) 0.0173(5) Uani 1 1 d . . . . .
C108 C 0.42099(10) 1.02988(13) 0.43785(9) 0.0232(5) Uani 1 1 d . . . . .
H108 H 0.4545 1.0104 0.4584 0.028 Uiso 1 1 calc R . . . .
C91 C 0.15278(9) 0.17808(12) 0.52141(9) 0.0175(5) Uani 1 1 d . . . . .
C136 C 0.35600(10) 0.63821(14) 0.45088(9) 0.0255(5) Uani 1 1 d . . . . .
H136 H 0.3465 0.6545 0.4162 0.031 Uiso 1 1 calc R . . . .
C12 C 0.10778(9) 0.86796(14) 0.20111(9) 0.0245(5) Uani 1 1 d . . . . .
H12 H 0.0935 0.8525 0.1661 0.029 Uiso 1 1 calc R . . . .
C50 C 0.37729(8) 0.33519(12) 0.18259(8) 0.0157(4) Uani 1 1 d . . . . .
C135 C 0.38451(11) 0.57285(15) 0.46677(11) 0.0340(6) Uani 1 1 d . . . . .
H135 H 0.3943 0.5440 0.4430 0.041 Uiso 1 1 calc R . . . .
C126 C 0.22121(10) 0.84857(14) 0.45029(10) 0.0264(5) Uani 1 1 d . . . . .
H126 H 0.2354 0.8841 0.4334 0.032 Uiso 1 1 calc R . . . .
C11 C 0.13582(10) 0.93446(15) 0.21414(10) 0.0301(6) Uani 1 1 d . . . . .
H11 H 0.1404 0.9647 0.1880 0.036 Uiso 1 1 calc R . . . .
C113 C 0.51232(10) 0.75112(15) 0.46253(10) 0.0313(6) Uani 1 1 d . . . . .
H113 H 0.5282 0.7107 0.4851 0.038 Uiso 1 1 calc R . . . .
C76 C 0.02201(9) 0.32340(13) 0.53422(9) 0.0211(5) Uani 1 1 d . . . . .
H76 H 0.0284 0.3115 0.5038 0.025 Uiso 1 1 calc R . . . .
C132 C 0.35499(10) 0.65590(13) 0.53596(9) 0.0236(5) Uani 1 1 d . . . . .
H132 H 0.3448 0.6841 0.5597 0.028 Uiso 1 1 calc R . . . .
C105 C 0.32284(10) 1.08769(14) 0.37778(10) 0.0279(6) Uani 1 1 d . . . . .
H105 H 0.2895 1.1078 0.3575 0.034 Uiso 1 1 calc R . . . .
C134 C 0.39888(10) 0.54931(14) 0.51742(11) 0.0318(6) Uani 1 1 d . . . . .
H134 H 0.4192 0.5049 0.5286 0.038 Uiso 1 1 calc R . . . .
C104 C 0.32854(9) 1.01070(13) 0.38801(9) 0.0210(5) Uani 1 1 d . . . . .
H104 H 0.2992 0.9781 0.3745 0.025 Uiso 1 1 calc R . . . .
C47 C 0.32685(8) 0.42580(12) 0.20098(8) 0.0153(4) Uani 1 1 d . . . . .
C77 C -0.02208(9) 0.29466(14) 0.54132(9) 0.0244(5) Uani 1 1 d . . . . .
H77 H -0.0456 0.2626 0.5160 0.029 Uiso 1 1 calc R . . . .
C79 C 0.00234(9) 0.35995(14) 0.62192(9) 0.0242(5) Uani 1 1 d . . . . .
H79 H -0.0048 0.3730 0.6518 0.029 Uiso 1 1 calc R . . . .
C73 C 0.19578(10) 0.59152(14) 0.61442(10) 0.0284(6) Uani 1 1 d . . . . .
H73 H 0.2312 0.6074 0.6308 0.034 Uiso 1 1 calc R . . . .
C74 C 0.18434(9) 0.51558(13) 0.60513(9) 0.0204(5) Uani 1 1 d . . . . .
H74 H 0.2118 0.4794 0.6152 0.025 Uiso 1 1 calc R . . . .
C133 C 0.38371(10) 0.59040(14) 0.55166(10) 0.0289(6) Uani 1 1 d . . . . .
H133 H 0.3931 0.5736 0.5862 0.035 Uiso 1 1 calc R . . . .
C110 C 0.46660(10) 0.87007(14) 0.39698(10) 0.0244(5) Uani 1 1 d . . . . .
H110 H 0.4512 0.9109 0.3746 0.029 Uiso 1 1 calc R . . . .
C71 C 0.10427(10) 0.62177(14) 0.57602(9) 0.0264(5) Uani 1 1 d . . . . .
H71 H 0.0771 0.6585 0.5663 0.032 Uiso 1 1 calc R . . . .
C62 C 0.53202(9) 0.33838(14) 0.31122(9) 0.0250(5) Uani 1 1 d . . . . .
H62 H 0.5270 0.3630 0.3393 0.030 Uiso 1 1 calc R . . . .
C63 C 0.40767(9) 0.18434(12) 0.28098(8) 0.0156(4) Uani 1 1 d . . . . .
C28 C 0.16221(10) 0.46872(13) 0.17543(9) 0.0237(5) Uani 1 1 d . . . . .
H28 H 0.1971 0.4857 0.1935 0.028 Uiso 1 1 calc R . . . .
C88 C 0.03037(11) 0.47699(16) 0.25785(10) 0.0341(6) Uani 1 1 d . . . . .
H88 H 0.0172 0.4946 0.2233 0.041 Uiso 1 1 calc R . . . .
C89 C 0.08179(10) 0.45313(14) 0.28000(9) 0.0277(6) Uani 1 1 d . . . . .
H89 H 0.1037 0.4531 0.2603 0.033 Uiso 1 1 calc R . . . .
C94 C 0.10830(10) 0.03667(14) 0.51634(10) 0.0281(6) Uani 1 1 d . . . . .
H94 H 0.0933 -0.0117 0.5155 0.034 Uiso 1 1 calc R . . . .
C8 C 0.12187(11) 0.84674(14) 0.29031(10) 0.0328(6) Uani 1 1 d . . . . .
H8 H 0.1172 0.8167 0.3165 0.039 Uiso 1 1 calc R . . . .
C68 C 0.43944(9) 0.12306(13) 0.30221(9) 0.0225(5) Uani 1 1 d . . . . .
H68 H 0.4764 0.1292 0.3186 0.027 Uiso 1 1 calc R . . . .
C93 C 0.07628(10) 0.09823(14) 0.49703(10) 0.0286(6) Uani 1 1 d . . . . .
H93 H 0.0392 0.0921 0.4820 0.034 Uiso 1 1 calc R . . . .
C87 C -0.00222(10) 0.47511(15) 0.28633(10) 0.0323(6) Uani 1 1 d . . . . .
H87 H -0.0376 0.4919 0.2712 0.039 Uiso 1 1 calc R . . . .
C90 C 0.10156(9) 0.42922(13) 0.33078(9) 0.0219(5) Uani 1 1 d . . . . .
H90 H 0.1374 0.4147 0.3464 0.026 Uiso 1 1 calc R . . . .
C57 C 0.49470(9) 0.28722(12) 0.28129(9) 0.0179(5) Uani 1 1 d . . . . .
C86 C 0.01670(9) 0.44886(13) 0.33674(9) 0.0230(5) Uani 1 1 d . . . . .
H86 H -0.0058 0.4462 0.3558 0.028 Uiso 1 1 calc R . . . .
C65 C 0.33136(10) 0.10372(14) 0.25381(10) 0.0257(5) Uani 1 1 d . . . . .
H65 H 0.2945 0.0969 0.2369 0.031 Uiso 1 1 calc R . . . .
C58 C 0.50279(9) 0.25021(14) 0.24074(9) 0.0233(5) Uani 1 1 d . . . . .
H58 H 0.4777 0.2149 0.2203 0.028 Uiso 1 1 calc R . . . .
C95 C 0.16214(10) 0.04553(13) 0.53687(10) 0.0282(6) Uani 1 1 d . . . . .
H95 H 0.1840 0.0027 0.5490 0.034 Uiso 1 1 calc R . . . .
C112 C 0.53297(9) 0.77473(14) 0.42661(10) 0.0253(5) Uani 1 1 d . . . . .
H112 H 0.5631 0.7505 0.4245 0.030 Uiso 1 1 calc R . . . .
C92 C 0.09837(9) 0.16888(13) 0.49970(9) 0.0232(5) Uani 1 1 d . . . . .
H92 H 0.0764 0.2113 0.4867 0.028 Uiso 1 1 calc R . . . .
C111 C 0.50990(10) 0.83346(14) 0.39383(10) 0.0263(5) Uani 1 1 d . . . . .
H111 H 0.5239 0.8489 0.3689 0.032 Uiso 1 1 calc R . . . .
C106 C 0.36587(11) 1.13456(14) 0.39727(10) 0.0307(6) Uani 1 1 d . . . . .
H106 H 0.3619 1.1869 0.3902 0.037 Uiso 1 1 calc R . . . .
C59 C 0.54746(10) 0.26520(15) 0.23055(10) 0.0299(6) Uani 1 1 d . . . . .
H59 H 0.5532 0.2397 0.2031 0.036 Uiso 1 1 calc R . . . .
C78 C -0.03165(9) 0.31293(14) 0.58541(9) 0.0243(5) Uani 1 1 d . . . . .
H78 H -0.0616 0.2931 0.5905 0.029 Uiso 1 1 calc R . . . .
C10 C 0.15701(11) 0.95680(15) 0.26489(11) 0.0333(6) Uani 1 1 d . . . . .
H10 H 0.1766 1.0022 0.2738 0.040 Uiso 1 1 calc R . . . .
C64 C 0.35317(9) 0.17429(13) 0.25652(9) 0.0217(5) Uani 1 1 d . . . . .
H64 H 0.3313 0.2162 0.2418 0.026 Uiso 1 1 calc R . . . .
C9 C 0.14995(12) 0.91330(15) 0.30317(11) 0.0387(7) Uani 1 1 d . . . . .
H9 H 0.1643 0.9292 0.3381 0.046 Uiso 1 1 calc R . . . .
C60 C 0.58402(10) 0.31683(16) 0.25970(11) 0.0329(6) Uani 1 1 d . . . . .
H60 H 0.6144 0.3272 0.2520 0.039 Uiso 1 1 calc R . . . .
C26 C 0.10219(12) 0.36879(15) 0.13443(11) 0.0351(6) Uani 1 1 d . . . . .
H26 H 0.0962 0.3175 0.1244 0.042 Uiso 1 1 calc R . . . .
C41 C 0.30154(8) 0.37404(12) 0.31767(8) 0.0165(4) Uani 1 1 d . . . . .
C1 C 0.00853(9) 0.73029(13) 0.23449(9) 0.0198(5) Uani 1 1 d . . . . .
C52 C 0.30118(9) 0.49128(13) 0.09740(9) 0.0224(5) Uani 1 1 d . . . . .
H52 H 0.2924 0.5188 0.1223 0.027 Uiso 1 1 calc R . . . .
C34 C 0.21965(9) 0.70352(14) 0.21160(9) 0.0232(5) Uani 1 1 d . . . . .
H34 H 0.2111 0.7171 0.2405 0.028 Uiso 1 1 calc R . . . .
C6 C -0.02197(11) 0.66671(18) 0.22014(12) 0.0426(8) Uani 1 1 d . . . . .
H6 H -0.0125 0.6280 0.2017 0.051 Uiso 1 1 calc R . . . .
C54 C 0.30147(10) 0.48128(14) 0.01136(9) 0.0256(5) Uani 1 1 d . . . . .
H54 H 0.2920 0.5007 -0.0226 0.031 Uiso 1 1 calc R . . . .
C53 C 0.28776(10) 0.51895(14) 0.04784(9) 0.0252(5) Uani 1 1 d . . . . .
H53 H 0.2687 0.5648 0.0387 0.030 Uiso 1 1 calc R . . . .
C45 C 0.22344(10) 0.29854(15) 0.28366(10) 0.0302(6) Uani 1 1 d . . . . .
H45 H 0.2011 0.2666 0.2574 0.036 Uiso 1 1 calc R . . . .
C46 C 0.26873(10) 0.32796(14) 0.27947(9) 0.0252(5) Uani 1 1 d . . . . .
H46 H 0.2772 0.3164 0.2502 0.030 Uiso 1 1 calc R . . . .
C33 C 0.26180(10) 0.73779(15) 0.20371(10) 0.0276(5) Uani 1 1 d . . . . .
H33 H 0.2823 0.7745 0.2273 0.033 Uiso 1 1 calc R . . . .
C55 C 0.32898(10) 0.41534(15) 0.02495(9) 0.0293(6) Uani 1 1 d . . . . .
H55 H 0.3400 0.3902 0.0006 0.035 Uiso 1 1 calc R . . . .
C40 C 0.33316(10) 0.55129(13) 0.30787(9) 0.0220(5) Uani 1 1 d . . . . .
H40 H 0.2987 0.5335 0.2890 0.026 Uiso 1 1 calc R . . . .
C30 C 0.20202(9) 0.63065(13) 0.13408(9) 0.0225(5) Uani 1 1 d . . . . .
H30 H 0.1816 0.5943 0.1101 0.027 Uiso 1 1 calc R . . . .
C56 C 0.34106(10) 0.38452(15) 0.07370(9) 0.0280(6) Uani 1 1 d . . . . .
H56 H 0.3584 0.3373 0.0820 0.034 Uiso 1 1 calc R . . . .
C29 C 0.19011(8) 0.64952(12) 0.17729(8) 0.0162(4) Uani 1 1 d . . . . .
C66 C 0.36319(10) 0.04281(13) 0.27581(9) 0.0249(5) Uani 1 1 d . . . . .
H66 H 0.3482 -0.0056 0.2747 0.030 Uiso 1 1 calc R . . . .
C37 C 0.43408(10) 0.60423(14) 0.36365(10) 0.0267(6) Uani 1 1 d . . . . .
H37 H 0.4684 0.6225 0.3827 0.032 Uiso 1 1 calc R . . . .
C44 C 0.21090(10) 0.31573(14) 0.32607(10) 0.0268(5) Uani 1 1 d . . . . .
H44 H 0.1802 0.2951 0.3293 0.032 Uiso 1 1 calc R . . . .
C5 C -0.06638(11) 0.65863(19) 0.23231(13) 0.0468(8) Uani 1 1 d . . . . .
H5 H -0.0869 0.6142 0.2226 0.056 Uiso 1 1 calc R . . . .
C39 C 0.34266(11) 0.62813(14) 0.31600(9) 0.0268(6) Uani 1 1 d . . . . .
H39 H 0.3146 0.6629 0.3022 0.032 Uiso 1 1 calc R . . . .
C116 C 0.38945(8) 0.87723(12) 0.50055(8) 0.0156(4) Uani 1 1 d . . . . .
C38 C 0.39256(11) 0.65389(13) 0.34391(10) 0.0287(6) Uani 1 1 d . . . . .
H38 H 0.3985 0.7063 0.3497 0.034 Uiso 1 1 calc R . . . .
C36 C 0.42543(9) 0.52701(13) 0.35541(9) 0.0203(5) Uani 1 1 d . . . . .
H36 H 0.4538 0.4926 0.3686 0.024 Uiso 1 1 calc R . . . .
C27 C 0.15260(11) 0.39392(14) 0.16024(10) 0.0315(6) Uani 1 1 d . . . . .
H27 H 0.1812 0.3598 0.1678 0.038 Uiso 1 1 calc R . . . .
C2 C -0.00589(12) 0.78654(16) 0.26060(12) 0.0422(8) Uani 1 1 d . . . . .
H2 H 0.0148 0.8308 0.2708 0.051 Uiso 1 1 calc R . . . .
C67 C 0.41680(10) 0.05265(14) 0.29933(10) 0.0269(5) Uani 1 1 d . . . . .
H67 H 0.4385 0.0105 0.3138 0.032 Uiso 1 1 calc R . . . .
O8 O 0.34190(6) 0.81176(9) 0.59195(6) 0.0211(4) Uani 1 1 d . . . . .
C115 C 0.42429(8) 0.91712(12) 0.54840(8) 0.0155(4) Uani 1 1 d . . . . .
C21 C 0.25571(10) 0.52065(14) 0.45966(9) 0.0274(5) Uani 1 1 d . . . . .
H21 H 0.2909 0.5029 0.4732 0.033 Uiso 1 1 calc R . . . .
C118 C 0.36562(8) 0.84274(12) 0.56865(8) 0.0154(4) Uani 1 1 d . . . . .
C20 C 0.22501(10) 0.51788(14) 0.48993(9) 0.0285(6) Uani 1 1 d . . . . .
H20 H 0.2393 0.4989 0.5241 0.034 Uiso 1 1 calc R . . . .
C117 C 0.35664(8) 0.83278(12) 0.51272(8) 0.0150(4) Uani 1 1 d . . . . .
C84 C 0.12204(8) 0.33725(12) 0.42714(8) 0.0144(4) Uani 1 1 d . . . . .
C120 C 0.44631(9) 0.99796(13) 0.64739(9) 0.0196(5) Uani 1 1 d . . . . .
H120 H 0.4504 1.0254 0.6199 0.023 Uiso 1 1 calc R . . . .
C127 C 0.17384(10) 0.86289(16) 0.45521(11) 0.0336(6) Uani 1 1 d . . . . .
H127 H 0.1556 0.9084 0.4423 0.040 Uiso 1 1 calc R . . . .
C124 C 0.41691(9) 0.88769(13) 0.67904(9) 0.0226(5) Uani 1 1 d . . . . .
H124 H 0.4018 0.8388 0.6735 0.027 Uiso 1 1 calc R . . . .
C22 C 0.23525(9) 0.54916(13) 0.41001(9) 0.0224(5) Uani 1 1 d . . . . .
H22 H 0.2567 0.5530 0.3899 0.027 Uiso 1 1 calc R . . . .
C32 C 0.27377(9) 0.71814(14) 0.16127(9) 0.0255(5) Uani 1 1 d . . . . .
H32 H 0.3028 0.7411 0.1560 0.031 Uiso 1 1 calc R . . . .
C19 C 0.17372(10) 0.54285(13) 0.46992(9) 0.0249(5) Uani 1 1 d . . . . .
H19 H 0.1530 0.5424 0.4909 0.030 Uiso 1 1 calc R . . . .
C31 C 0.24395(9) 0.66560(13) 0.12669(9) 0.0242(5) Uani 1 1 d . . . . .
H31 H 0.2522 0.6531 0.0974 0.029 Uiso 1 1 calc R . . . .
C129 C 0.17842(10) 0.74375(16) 0.49616(11) 0.0345(6) Uani 1 1 d . . . . .
H129 H 0.1629 0.7070 0.5109 0.041 Uiso 1 1 calc R . . . .
C4 C -0.08083(10) 0.71406(17) 0.25818(11) 0.0376(7) Uani 1 1 d . . . . .
H4 H -0.1113 0.7084 0.2666 0.045 Uiso 1 1 calc R . . . .
C61 C 0.57625(10) 0.35334(16) 0.30007(11) 0.0342(6) Uani 1 1 d . . . . .
H61 H 0.6014 0.3888 0.3202 0.041 Uiso 1 1 calc R . . . .
C3 C -0.05128(13) 0.77758(18) 0.27182(14) 0.0508(9) Uani 1 1 d . . . . .
H3 H -0.0617 0.8166 0.2893 0.061 Uiso 1 1 calc R . . . .
C128 C 0.15294(10) 0.81038(16) 0.47914(10) 0.0322(6) Uani 1 1 d . . . . .
H128 H 0.1209 0.8207 0.4837 0.039 Uiso 1 1 calc R . . . .
C130 C 0.22684(10) 0.72923(15) 0.49209(10) 0.0291(6) Uani 1 1 d . . . . .
H130 H 0.2447 0.6833 0.5045 0.035 Uiso 1 1 calc R . . . .
C97 C 0.23908(8) 0.27513(12) 0.51726(9) 0.0178(5) Uani 1 1 d . . . . .
C102 C 0.27828(9) 0.32658(14) 0.54313(10) 0.0258(5) Uani 1 1 d . . . . .
H102 H 0.2761 0.3546 0.5713 0.031 Uiso 1 1 calc R . . . .
C98 C 0.24302(9) 0.23323(14) 0.47662(9) 0.0243(5) Uani 1 1 d . . . . .
H98 H 0.2166 0.1976 0.4591 0.029 Uiso 1 1 calc R . . . .
C122 C 0.45643(9) 0.99022(14) 0.73664(9) 0.0237(5) Uani 1 1 d . . . . .
H122 H 0.4680 1.0116 0.7702 0.028 Uiso 1 1 calc R . . . .
C123 C 0.43271(10) 0.92070(14) 0.72754(9) 0.0259(5) Uani 1 1 d . . . . .
H123 H 0.4270 0.8948 0.7549 0.031 Uiso 1 1 calc R . . . .
C121 C 0.46315(9) 1.02858(13) 0.69638(9) 0.0219(5) Uani 1 1 d . . . . .
H121 H 0.4795 1.0766 0.7024 0.026 Uiso 1 1 calc R . . . .
C43 C 0.24314(9) 0.36297(14) 0.36373(9) 0.0240(5) Uani 1 1 d . . . . .
H43 H 0.2339 0.3756 0.3924 0.029 Uiso 1 1 calc R . . . .
C107 C 0.41467(11) 1.10613(14) 0.42700(10) 0.0297(6) Uani 1 1 d . . . . .
H107 H 0.4440 1.1390 0.4400 0.036 Uiso 1 1 calc R . . . .
C101 C 0.32057(10) 0.33670(16) 0.52762(11) 0.0343(6) Uani 1 1 d . . . . .
H101 H 0.3471 0.3723 0.5449 0.041 Uiso 1 1 calc R . . . .
C99 C 0.28559(10) 0.24380(15) 0.46199(10) 0.0317(6) Uani 1 1 d . . . . .
H99 H 0.2883 0.2153 0.4342 0.038 Uiso 1 1 calc R . . . .
C100 C 0.32433(10) 0.29535(16) 0.48729(10) 0.0322(6) Uani 1 1 d . . . . .
H100 H 0.3535 0.3023 0.4769 0.039 Uiso 1 1 calc R . . . .
C72 C 0.15596(11) 0.64368(14) 0.60001(10) 0.0291(6) Uani 1 1 d . . . . .
H72 H 0.1641 0.6955 0.6066 0.035 Uiso 1 1 calc R . . . .
Cl11 Cl 0.33342(3) 0.47493(4) 0.63389(3) 0.03481(15) Uani 1 1 d . . . . .
C138 C 0.38320(11) 0.40711(17) 0.66043(11) 0.0400(7) Uani 1 1 d . . . . .
H13A H 0.3682 0.3563 0.6503 0.048 Uiso 1 1 calc R . . . .
H13B H 0.3962 0.4103 0.6985 0.048 Uiso 1 1 calc R . . . .
Cl10 Cl 0.08089(3) 1.02240(4) 0.37230(3) 0.04485(18) Uani 1 1 d . . . . .
Cl9 Cl 0.18336(4) 1.08312(6) 0.38192(4) 0.0631(3) Uani 1 1 d . . . . .
C137 C 0.12676(12) 1.09608(18) 0.39685(12) 0.0473(8) Uani 1 1 d . . . . .
H13C H 0.1100 1.1445 0.3822 0.057 Uiso 1 1 calc R . . . .
H13D H 0.1370 1.0986 0.4347 0.057 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.2269(6) . ?
Pd1 Cl1 2.3480(5) . ?
Pd1 Cl2 2.3325(6) . ?
Pd1 P1 2.2399(6) . ?
Pd2 Cl3 2.3533(6) . ?
Pd2 P4 2.2185(6) . ?
Pd2 Cl4 2.3477(6) . ?
Pd2 P3 2.2303(6) . ?
Pd3 P5 2.2325(6) . ?
Pd3 P6 2.2284(6) . ?
Pd3 Cl5 2.3514(6) . ?
Pd3 Cl6 2.3489(5) . ?
P2 C23 1.804(2) . ?
P2 C15 1.819(2) . ?
P2 C29 1.799(2) . ?
P5 C69 1.806(2) . ?
P5 C82 1.823(2) . ?
P5 C75 1.802(2) . ?
P4 C49 1.818(2) . ?
P4 C63 1.801(2) . ?
P4 C57 1.805(2) . ?
P6 C83 1.820(2) . ?
P6 C91 1.804(2) . ?
P6 C97 1.800(2) . ?
P1 C14 1.817(2) . ?
P1 C7 1.808(2) . ?
P1 C1 1.805(2) . ?
P3 C35 1.802(2) . ?
P3 C48 1.816(2) . ?
P3 C41 1.805(2) . ?
Pd4 Cl8 2.3423(5) . ?
Pd4 Cl7 2.3418(6) . ?
Pd4 P7 2.2273(6) . ?
Pd4 P8 2.2275(6) . ?
P7 C103 1.802(2) . ?
P7 C109 1.799(2) . ?
P7 C116 1.821(2) . ?
P8 C131 1.806(2) . ?
P8 C125 1.806(2) . ?
P8 C117 1.819(2) . ?
Cl12 C138 1.767(3) . ?
N1 C17 1.431(3) . ?
N1 C16 1.413(3) . ?
N1 C13 1.398(3) . ?
N3 C85 1.429(3) . ?
N3 C81 1.406(3) . ?
N3 C84 1.400(3) . ?
O3 C47 1.199(3) . ?
N2 C51 1.432(3) . ?
N2 C50 1.401(3) . ?
N2 C47 1.417(3) . ?
O7 C115 1.194(3) . ?
O5 C81 1.198(3) . ?
C51 C52 1.383(3) . ?
C51 C56 1.397(3) . ?
O2 C16 1.193(3) . ?
N4 C119 1.437(3) . ?
N4 C115 1.417(3) . ?
N4 C118 1.395(3) . ?
C119 C120 1.382(3) . ?
C119 C124 1.399(3) . ?
C35 C40 1.397(3) . ?
C35 C36 1.394(3) . ?
C83 C82 1.328(3) . ?
C83 C84 1.497(3) . ?
O6 C84 1.205(3) . ?
C17 C18 1.392(3) . ?
C17 C22 1.385(3) . ?
C69 C70 1.399(3) . ?
C69 C74 1.394(3) . ?
C85 C90 1.392(3) . ?
C85 C86 1.383(3) . ?
O1 C13 1.204(3) . ?
C23 C24 1.393(3) . ?
C23 C28 1.392(3) . ?
C82 C81 1.513(3) . ?
C49 C48 1.328(3) . ?
C49 C50 1.502(3) . ?
C16 C15 1.506(3) . ?
C24 C25 1.388(3) . ?
C42 C41 1.397(3) . ?
C42 C43 1.382(3) . ?
C15 C14 1.329(3) . ?
C103 C108 1.395(3) . ?
C103 C104 1.399(3) . ?
C18 C19 1.384(3) . ?
C48 C47 1.502(3) . ?
C13 C14 1.497(3) . ?
C25 C26 1.379(4) . ?
O4 C50 1.203(3) . ?
C80 C75 1.398(3) . ?
C80 C79 1.386(3) . ?
C131 C136 1.389(3) . ?
C131 C132 1.399(3) . ?
C96 C91 1.389(3) . ?
C96 C95 1.386(3) . ?
C70 C71 1.389(3) . ?
C114 C109 1.389(3) . ?
C114 C113 1.386(3) . ?
C75 C76 1.385(3) . ?
C7 C12 1.389(3) . ?
C7 C8 1.395(3) . ?
C109 C110 1.393(3) . ?
C125 C126 1.392(3) . ?
C125 C130 1.382(3) . ?
C108 C107 1.387(3) . ?
C91 C92 1.395(3) . ?
C136 C135 1.379(3) . ?
C12 C11 1.384(3) . ?
C135 C134 1.385(4) . ?
C126 C127 1.376(3) . ?
C11 C10 1.377(4) . ?
C113 C112 1.383(3) . ?
C76 C77 1.389(3) . ?
C132 C133 1.383(3) . ?
C105 C104 1.396(3) . ?
C105 C106 1.381(4) . ?
C134 C133 1.381(3) . ?
C77 C78 1.386(3) . ?
C79 C78 1.381(3) . ?
C73 C74 1.389(3) . ?
C73 C72 1.374(4) . ?
C110 C111 1.382(3) . ?
C71 C72 1.380(4) . ?
C62 C57 1.393(3) . ?
C62 C61 1.381(3) . ?
C63 C68 1.384(3) . ?
C63 C64 1.405(3) . ?
C28 C27 1.392(3) . ?
C88 C89 1.379(4) . ?
C88 C87 1.395(4) . ?
C89 C90 1.384(3) . ?
C94 C93 1.382(4) . ?
C94 C95 1.379(4) . ?
C8 C9 1.385(4) . ?
C68 C67 1.386(3) . ?
C93 C92 1.384(3) . ?
C87 C86 1.388(3) . ?
C57 C58 1.394(3) . ?
C65 C64 1.380(3) . ?
C65 C66 1.384(3) . ?
C58 C59 1.378(3) . ?
C112 C111 1.379(3) . ?
C106 C107 1.383(4) . ?
C59 C60 1.381(4) . ?
C10 C9 1.388(4) . ?
C60 C61 1.382(4) . ?
C26 C27 1.375(4) . ?
C41 C46 1.382(3) . ?
C1 C6 1.375(4) . ?
C1 C2 1.377(3) . ?
C52 C53 1.384(3) . ?
C34 C33 1.391(3) . ?
C34 C29 1.387(3) . ?
C6 C5 1.383(4) . ?
C54 C53 1.380(3) . ?
C54 C55 1.370(4) . ?
C45 C46 1.388(3) . ?
C45 C44 1.381(3) . ?
C33 C32 1.384(3) . ?
C55 C56 1.389(3) . ?
C40 C39 1.394(3) . ?
C30 C29 1.399(3) . ?
C30 C31 1.385(3) . ?
C66 C67 1.380(3) . ?
C37 C38 1.384(4) . ?
C37 C36 1.398(3) . ?
C44 C43 1.381(3) . ?
C5 C4 1.363(4) . ?
C39 C38 1.378(4) . ?
C116 C115 1.503(3) . ?
C116 C117 1.330(3) . ?
C2 C3 1.396(4) . ?
O8 C118 1.207(2) . ?
C21 C20 1.393(3) . ?
C21 C22 1.385(3) . ?
C118 C117 1.498(3) . ?
C20 C19 1.379(4) . ?
C120 C121 1.383(3) . ?
C127 C128 1.387(4) . ?
C124 C123 1.390(3) . ?
C32 C31 1.375(3) . ?
C129 C128 1.368(4) . ?
C129 C130 1.394(3) . ?
C4 C3 1.360(4) . ?
C97 C102 1.393(3) . ?
C97 C98 1.393(3) . ?
C102 C101 1.387(3) . ?
C98 C99 1.381(3) . ?
C122 C123 1.376(3) . ?
C122 C121 1.382(3) . ?
C101 C100 1.379(4) . ?
C99 C100 1.383(4) . ?
Cl11 C138 1.766(3) . ?
Cl10 C137 1.769(3) . ?
Cl9 C137 1.759(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
P2 Pd1 Cl1 88.15(2) . . ?
P2 Pd1 Cl2 178.13(2) . . ?
P2 Pd1 P1 88.82(2) . . ?
Cl2 Pd1 Cl1 93.52(2) . . ?
P1 Pd1 Cl1 175.00(2) . . ?
P1 Pd1 Cl2 89.46(2) . . ?
P4 Pd2 Cl3 85.85(2) . . ?
P4 Pd2 Cl4 176.64(2) . . ?
P4 Pd2 P3 89.12(2) . . ?
Cl4 Pd2 Cl3 97.09(2) . . ?
P3 Pd2 Cl3 174.85(2) . . ?
P3 Pd2 Cl4 87.97(2) . . ?
P5 Pd3 Cl5 176.07(2) . . ?
P5 Pd3 Cl6 88.63(2) . . ?
P6 Pd3 P5 88.85(2) . . ?
P6 Pd3 Cl5 87.53(2) . . ?
P6 Pd3 Cl6 175.96(2) . . ?
Cl6 Pd3 Cl5 95.07(2) . . ?
C23 P2 Pd1 116.19(8) . . ?
C23 P2 C15 106.93(10) . . ?
C15 P2 Pd1 105.76(7) . . ?
C29 P2 Pd1 110.78(7) . . ?
C29 P2 C23 110.24(10) . . ?
C29 P2 C15 106.31(10) . . ?
C69 P5 Pd3 114.64(8) . . ?
C69 P5 C82 105.67(9) . . ?
C82 P5 Pd3 105.38(7) . . ?
C75 P5 Pd3 114.43(7) . . ?
C75 P5 C69 110.28(10) . . ?
C75 P5 C82 105.49(10) . . ?
C49 P4 Pd2 105.64(7) . . ?
C63 P4 Pd2 112.40(7) . . ?
C63 P4 C49 105.10(10) . . ?
C63 P4 C57 112.59(10) . . ?
C57 P4 Pd2 116.09(8) . . ?
C57 P4 C49 103.72(10) . . ?
C83 P6 Pd3 105.82(7) . . ?
C91 P6 Pd3 111.90(7) . . ?
C91 P6 C83 105.95(10) . . ?
C97 P6 Pd3 118.11(8) . . ?
C97 P6 C83 103.43(10) . . ?
C97 P6 C91 110.45(10) . . ?
C14 P1 Pd1 104.88(7) . . ?
C7 P1 Pd1 113.77(7) . . ?
C7 P1 C14 103.21(11) . . ?
C1 P1 Pd1 117.75(8) . . ?
C1 P1 C14 104.47(10) . . ?
C1 P1 C7 110.97(10) . . ?
C35 P3 Pd2 115.23(8) . . ?
C35 P3 C48 105.56(10) . . ?
C35 P3 C41 110.40(10) . . ?
C48 P3 Pd2 105.26(7) . . ?
C41 P3 Pd2 114.69(7) . . ?
C41 P3 C48 104.53(10) . . ?
Cl7 Pd4 Cl8 96.46(2) . . ?
P7 Pd4 Cl8 86.52(2) . . ?
P7 Pd4 Cl7 177.02(2) . . ?
P7 Pd4 P8 89.39(2) . . ?
P8 Pd4 Cl8 174.96(2) . . ?
P8 Pd4 Cl7 87.63(2) . . ?
C103 P7 Pd4 116.35(8) . . ?
C103 P7 C116 105.26(10) . . ?
C109 P7 Pd4 112.37(7) . . ?
C109 P7 C103 111.09(10) . . ?
C109 P7 C116 105.47(10) . . ?
C116 P7 Pd4 105.25(7) . . ?
C131 P8 Pd4 114.40(7) . . ?
C131 P8 C125 113.00(10) . . ?
C131 P8 C117 101.41(11) . . ?
C125 P8 Pd4 115.44(8) . . ?
C125 P8 C117 105.91(10) . . ?
C117 P8 Pd4 104.85(7) . . ?
C16 N1 C17 125.44(18) . . ?
C13 N1 C17 124.09(17) . . ?
C13 N1 C16 110.38(17) . . ?
C81 N3 C85 125.04(18) . . ?
C84 N3 C85 124.29(17) . . ?
C84 N3 C81 110.42(17) . . ?
C50 N2 C51 125.56(17) . . ?
C50 N2 C47 109.29(17) . . ?
C47 N2 C51 125.13(18) . . ?
C52 C51 N2 120.14(19) . . ?
C52 C51 C56 119.4(2) . . ?
C56 C51 N2 120.4(2) . . ?
C115 N4 C119 124.73(18) . . ?
C118 N4 C119 125.10(17) . . ?
C118 N4 C115 110.05(17) . . ?
C120 C119 N4 120.03(19) . . ?
C120 C119 C124 119.9(2) . . ?
C124 C119 N4 120.1(2) . . ?
C40 C35 P3 120.76(18) . . ?
C36 C35 P3 118.95(17) . . ?
C36 C35 C40 120.3(2) . . ?
C82 C83 P6 119.28(16) . . ?
C82 C83 C84 109.29(19) . . ?
C84 C83 P6 131.24(15) . . ?
C18 C17 N1 119.2(2) . . ?
C22 C17 N1 120.19(19) . . ?
C22 C17 C18 120.6(2) . . ?
C70 C69 P5 120.99(17) . . ?
C74 C69 P5 118.69(17) . . ?
C74 C69 C70 120.3(2) . . ?
C90 C85 N3 118.7(2) . . ?
C86 C85 N3 120.47(19) . . ?
C86 C85 C90 120.8(2) . . ?
C24 C23 P2 119.04(17) . . ?
C28 C23 P2 120.90(18) . . ?
C28 C23 C24 120.1(2) . . ?
C83 C82 P5 119.73(17) . . ?
C83 C82 C81 108.55(18) . . ?
C81 C82 P5 131.63(15) . . ?
C48 C49 P4 119.47(16) . . ?
C48 C49 C50 109.31(19) . . ?
C50 C49 P4 131.11(16) . . ?
N3 C81 C82 105.42(17) . . ?
O5 C81 N3 126.9(2) . . ?
O5 C81 C82 127.63(19) . . ?
N1 C16 C15 105.39(17) . . ?
O2 C16 N1 126.9(2) . . ?
O2 C16 C15 127.67(19) . . ?
C25 C24 C23 119.8(2) . . ?
C43 C42 C41 119.2(2) . . ?
C16 C15 P2 132.05(15) . . ?
C14 C15 P2 119.06(17) . . ?
C14 C15 C16 108.85(18) . . ?
C108 C103 P7 120.46(18) . . ?
C108 C103 C104 120.2(2) . . ?
C104 C103 P7 119.32(17) . . ?
C19 C18 C17 119.3(2) . . ?
C49 C48 P3 119.68(17) . . ?
C49 C48 C47 108.39(18) . . ?
C47 C48 P3 131.90(15) . . ?
N1 C13 C14 106.00(17) . . ?
O1 C13 N1 126.5(2) . . ?
O1 C13 C14 127.5(2) . . ?
C26 C25 C24 120.1(3) . . ?
C15 C14 P1 120.14(17) . . ?
C15 C14 C13 109.24(19) . . ?
C13 C14 P1 130.63(16) . . ?
C79 C80 C75 119.2(2) . . ?
C136 C131 P8 118.03(18) . . ?
C136 C131 C132 119.1(2) . . ?
C132 C131 P8 122.31(17) . . ?
C95 C96 C91 119.2(2) . . ?
C71 C70 C69 119.2(2) . . ?
C113 C114 C109 120.5(2) . . ?
C80 C75 P5 119.85(17) . . ?
C76 C75 P5 119.63(16) . . ?
C76 C75 C80 120.01(19) . . ?
C12 C7 P1 118.53(18) . . ?
C12 C7 C8 119.3(2) . . ?
C8 C7 P1 121.93(18) . . ?
C114 C109 P7 117.96(16) . . ?
C114 C109 C110 119.3(2) . . ?
C110 C109 P7 122.13(18) . . ?
C126 C125 P8 116.83(16) . . ?
C130 C125 P8 123.43(19) . . ?
C130 C125 C126 119.7(2) . . ?
C107 C108 C103 119.5(2) . . ?
C96 C91 P6 119.84(18) . . ?
C96 C91 C92 119.7(2) . . ?
C92 C91 P6 119.97(17) . . ?
C135 C136 C131 120.7(2) . . ?
C11 C12 C7 120.4(2) . . ?
N2 C50 C49 106.23(17) . . ?
O4 C50 N2 127.7(2) . . ?
O4 C50 C49 126.0(2) . . ?
C136 C135 C134 119.9(2) . . ?
C127 C126 C125 120.6(2) . . ?
C10 C11 C12 120.0(2) . . ?
C112 C113 C114 119.7(2) . . ?
C75 C76 C77 120.2(2) . . ?
C133 C132 C131 119.8(2) . . ?
C106 C105 C104 119.8(2) . . ?
C133 C134 C135 120.0(2) . . ?
C105 C104 C103 119.5(2) . . ?
O3 C47 N2 127.1(2) . . ?
O3 C47 C48 126.54(19) . . ?
N2 C47 C48 106.32(17) . . ?
C78 C77 C76 119.8(2) . . ?
C78 C79 C80 120.7(2) . . ?
C72 C73 C74 120.1(2) . . ?
C73 C74 C69 119.4(2) . . ?
C134 C133 C132 120.4(2) . . ?
C111 C110 C109 119.8(2) . . ?
C72 C71 C70 120.2(2) . . ?
C61 C62 C57 120.0(2) . . ?
C68 C63 P4 121.16(18) . . ?
C68 C63 C64 119.7(2) . . ?
C64 C63 P4 118.64(17) . . ?
C27 C28 C23 119.1(2) . . ?
C89 C88 C87 119.8(2) . . ?
C88 C89 C90 120.3(2) . . ?
C95 C94 C93 119.9(2) . . ?
C9 C8 C7 120.1(2) . . ?
C63 C68 C67 119.3(2) . . ?
C94 C93 C92 119.8(2) . . ?
C86 C87 C88 120.4(2) . . ?
C89 C90 C85 119.6(2) . . ?
C62 C57 P4 118.67(17) . . ?
C62 C57 C58 119.7(2) . . ?
C58 C57 P4 121.28(18) . . ?
C85 C86 C87 119.1(2) . . ?
C64 C65 C66 119.9(2) . . ?
C59 C58 C57 119.5(2) . . ?
C94 C95 C96 121.0(2) . . ?
C111 C112 C113 120.1(2) . . ?
C93 C92 C91 120.3(2) . . ?
C112 C111 C110 120.6(2) . . ?
C105 C106 C107 120.7(2) . . ?
C58 C59 C60 120.8(2) . . ?
C79 C78 C77 120.1(2) . . ?
C11 C10 C9 120.3(2) . . ?
C65 C64 C63 120.2(2) . . ?
C8 C9 C10 119.9(3) . . ?
C59 C60 C61 119.8(2) . . ?
C27 C26 C25 120.2(2) . . ?
C42 C41 P3 119.74(17) . . ?
C46 C41 P3 120.01(16) . . ?
C46 C41 C42 119.8(2) . . ?
C6 C1 P1 117.68(18) . . ?
C6 C1 C2 119.4(2) . . ?
C2 C1 P1 122.9(2) . . ?
C51 C52 C53 119.7(2) . . ?
C29 C34 C33 120.1(2) . . ?
C1 C6 C5 120.5(3) . . ?
C55 C54 C53 118.8(2) . . ?
C54 C53 C52 121.3(2) . . ?
C44 C45 C46 119.9(2) . . ?
C41 C46 C45 120.4(2) . . ?
C32 C33 C34 119.6(2) . . ?
C54 C55 C56 121.2(2) . . ?
C39 C40 C35 119.3(2) . . ?
C31 C30 C29 119.2(2) . . ?
C55 C56 C51 119.5(2) . . ?
C34 C29 P2 119.47(16) . . ?
C34 C29 C30 119.9(2) . . ?
C30 C29 P2 119.76(18) . . ?
C67 C66 C65 119.8(2) . . ?
C38 C37 C36 119.8(2) . . ?
C45 C44 C43 119.7(2) . . ?
C4 C5 C6 120.4(3) . . ?
C38 C39 C40 120.3(2) . . ?
C115 C116 P7 131.82(15) . . ?
C117 C116 P7 119.37(17) . . ?
C117 C116 C115 108.76(18) . . ?
C39 C38 C37 120.7(2) . . ?
C35 C36 C37 119.6(2) . . ?
C26 C27 C28 120.7(2) . . ?
C1 C2 C3 119.1(3) . . ?
C66 C67 C68 121.1(2) . . ?
O7 C115 N4 126.9(2) . . ?
O7 C115 C116 127.52(19) . . ?
N4 C115 C116 105.59(17) . . ?
C22 C21 C20 120.4(2) . . ?
N4 C118 C117 106.33(17) . . ?
O8 C118 N4 127.4(2) . . ?
O8 C118 C117 126.3(2) . . ?
C19 C20 C21 119.6(2) . . ?
C116 C117 P8 119.85(16) . . ?
C116 C117 C118 109.09(19) . . ?
C118 C117 P8 131.04(15) . . ?
N3 C84 C83 105.94(17) . . ?
O6 C84 N3 126.58(19) . . ?
O6 C84 C83 127.5(2) . . ?
C119 C120 C121 119.9(2) . . ?
C126 C127 C128 119.5(3) . . ?
C123 C124 C119 119.1(2) . . ?
C17 C22 C21 119.3(2) . . ?
C31 C32 C33 120.4(2) . . ?
C20 C19 C18 120.7(2) . . ?
C32 C31 C30 120.7(2) . . ?
C128 C129 C130 120.7(2) . . ?
C3 C4 C5 119.4(2) . . ?
C62 C61 C60 120.1(3) . . ?
C4 C3 C2 121.2(3) . . ?
C129 C128 C127 120.2(2) . . ?
C125 C130 C129 119.2(2) . . ?
C102 C97 P6 118.87(17) . . ?
C102 C97 C98 119.9(2) . . ?
C98 C97 P6 120.90(18) . . ?
C101 C102 C97 119.7(2) . . ?
C99 C98 C97 119.5(2) . . ?
C123 C122 C121 119.2(2) . . ?
C122 C123 C124 121.1(2) . . ?
C122 C121 C120 120.8(2) . . ?
C44 C43 C42 121.0(2) . . ?
C106 C107 C108 120.3(2) . . ?
C100 C101 C102 120.3(3) . . ?
C98 C99 C100 120.7(2) . . ?
C101 C100 C99 119.8(2) . . ?
C73 C72 C71 120.8(2) . . ?
Cl11 C138 Cl12 111.94(15) . . ?
Cl9 C137 Cl10 111.85(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
