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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1533527'
_audit_update_record             
;
2017-09-26 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H30 F3 N2 O5 P S'
_chemical_formula_weight         570.55

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'
S S 0.1246 0.1234 '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'

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

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

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

_cell_length_a                   10.4215(11)
_cell_length_b                   10.4310(13)
_cell_length_c                   24.812(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2697.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8861
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.240
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7064
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_special_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0633 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.9474.
The λ/2 correction factor is 0.00150.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24768
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.641
_diffrn_reflns_theta_max         27.608
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6250
_reflns_number_gt                5640
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker, APEX II'
_computing_cell_refinement       'Bruker, APEX II'
_computing_data_reduction        'Bruker, SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP 3'
_computing_publication_material  'Bruker, SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+0.3046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2266 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6250
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
P21 P 0.75998(5) 0.93281(5) 0.18269(2) 0.01683(11) Uani 1 1 d . . . . .
S1 S 0.69850(5) 1.63157(6) 0.37063(2) 0.02697(14) Uani 1 1 d . . . . .
N21 N 0.81276(16) 1.14072(16) 0.10533(7) 0.0186(4) Uani 1 1 d . . . . .
O21 O 0.83073(16) 1.32441(16) 0.05655(7) 0.0316(4) Uani 1 1 d . . . . .
C33 C 0.75614(18) 1.08901(19) 0.14943(8) 0.0170(4) Uani 1 1 d . . . . .
C21 C 0.83194(19) 0.82926(19) 0.13206(8) 0.0188(4) Uani 1 1 d . . . . .
O3 O 0.67782(16) 1.5855(2) 0.31684(7) 0.0402(4) Uani 1 1 d . . . . .
N22 N 0.68543(16) 1.18632(17) 0.16975(7) 0.0178(4) Uani 1 1 d . . . . .
F3 F 0.71527(18) 1.39319(15) 0.40240(7) 0.0527(5) Uani 1 1 d . . . . .
O22 O 0.63071(15) 1.39524(15) 0.15876(7) 0.0306(4) Uani 1 1 d . . . . .
F1 F 0.6621(2) 1.52686(17) 0.46370(6) 0.0601(5) Uani 1 1 d . . . . .
C27 C 0.88778(19) 0.95814(19) 0.23184(8) 0.0174(4) Uani 1 1 d . . . . .
C35 C 0.9324(2) 1.2369(2) 0.03887(10) 0.0281(5) Uani 1 1 d . . . . .
H35A H 1.0161 1.2635 0.0540 0.034 Uiso 1 1 calc R U . . .
H35B H 0.9389 1.2368 -0.0009 0.034 Uiso 1 1 calc R U . . .
C28 C 0.8718(2) 0.8951(2) 0.28080(9) 0.0238(5) Uani 1 1 d . . . . .
H28 H 0.8005 0.8395 0.2859 0.029 Uiso 1 1 calc R U . . .
C41 C 1.0809(2) 1.0552(2) 0.26651(10) 0.0256(5) Uani 1 1 d . . . . .
H41 H 1.1532 1.1093 0.2615 0.031 Uiso 1 1 calc R U . . .
C37 C 0.59526(19) 1.2063(2) 0.21493(9) 0.0205(4) Uani 1 1 d . . . . .
H37 H 0.5173 1.1520 0.2094 0.025 Uiso 1 1 calc R U . . .
C22 C 0.9632(2) 0.8214(2) 0.12172(9) 0.0234(5) Uani 1 1 d . . . . .
H22 H 1.0215 0.8735 0.1414 0.028 Uiso 1 1 calc R U . . .
C44 C 0.7728(2) 1.2541(2) 0.28290(10) 0.0289(5) Uani 1 1 d . . . . .
H44A H 0.7494 1.3440 0.2888 0.043 Uiso 1 1 calc R U . . .
H44B H 0.8331 1.2483 0.2527 0.043 Uiso 1 1 calc R U . . .
H44C H 0.8132 1.2197 0.3155 0.043 Uiso 1 1 calc R U . . .
O2 O 0.61351(19) 1.73208(19) 0.38762(8) 0.0457(5) Uani 1 1 d . . . . .
C40 C 0.8271(2) 1.0190(2) 0.01816(9) 0.0259(5) Uani 1 1 d . . . . .
H40 H 0.7991 0.9389 0.0369 0.031 Uiso 1 1 calc R U . . .
C34 C 0.89582(19) 1.1029(2) 0.05945(9) 0.0208(4) Uani 1 1 d . . . . .
H34 H 0.9739 1.0577 0.0731 0.025 Uiso 1 1 calc R U . . .
C36 C 0.7782(2) 1.2669(2) 0.09936(9) 0.0234(5) Uani 1 1 d . . . . .
C32 C 0.9935(2) 1.0381(2) 0.22488(9) 0.0213(4) Uani 1 1 d . . . . .
H32 H 1.0059 1.0811 0.1915 0.026 Uiso 1 1 calc R U . . .
C26 C 0.7483(2) 0.7488(2) 0.10374(9) 0.0232(4) Uani 1 1 d . . . . .
H26 H 0.6589 0.7513 0.1111 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6479(3) 1.4991(3) 0.41204(10) 0.0336(6) Uani 1 1 d . . . . .
C30 C 1.0626(2) 0.9937(2) 0.31511(10) 0.0283(5) Uani 1 1 d . . . . .
H30 H 1.1214 1.0069 0.3438 0.034 Uiso 1 1 calc R U . . .
C43 C 0.6530(2) 1.1771(2) 0.27000(9) 0.0214(4) Uani 1 1 d . . . . .
H43 H 0.6777 1.0845 0.2702 0.026 Uiso 1 1 calc R U . . .
C29 C 0.9590(2) 0.9129(2) 0.32209(9) 0.0304(5) Uani 1 1 d . . . . .
H29 H 0.9476 0.8694 0.3554 0.036 Uiso 1 1 calc R U . . .
C39 C 0.6984(2) 1.2954(2) 0.14012(9) 0.0225(4) Uani 1 1 d . . . . .
C23 C 1.0085(2) 0.7381(2) 0.08309(10) 0.0299(5) Uani 1 1 d . . . . .
H23 H 1.0979 0.7340 0.0760 0.036 Uiso 1 1 calc R U . . .
O1 O 0.83024(17) 1.6477(2) 0.38544(8) 0.0479(5) Uani 1 1 d . . . . .
C45 C 0.5489(2) 1.1949(2) 0.31271(10) 0.0318(5) Uani 1 1 d . . . . .
H45A H 0.5811 1.1656 0.3477 0.048 Uiso 1 1 calc R U . . .
H45B H 0.4730 1.1448 0.3028 0.048 Uiso 1 1 calc R U . . .
H45C H 0.5258 1.2859 0.3151 0.048 Uiso 1 1 calc R U . . .
F2 F 0.52486(16) 1.47025(19) 0.40403(9) 0.0654(6) Uani 1 1 d . . . . .
C46 C 0.9221(3) 0.9806(3) -0.02602(11) 0.0450(7) Uani 1 1 d . . . . .
H46A H 0.9430 1.0557 -0.0480 0.068 Uiso 1 1 calc R U . . .
H46B H 0.8834 0.9143 -0.0489 0.068 Uiso 1 1 calc R U . . .
H46C H 1.0006 0.9470 -0.0095 0.068 Uiso 1 1 calc R U . . .
C42 C 0.7081(2) 1.0822(3) -0.00540(10) 0.0352(6) Uani 1 1 d . . . . .
H42A H 0.6479 1.1026 0.0237 0.053 Uiso 1 1 calc R U . . .
H42B H 0.6672 1.0235 -0.0310 0.053 Uiso 1 1 calc R U . . .
H42C H 0.7327 1.1613 -0.0241 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7950(2) 0.6656(2) 0.06515(10) 0.0302(5) Uani 1 1 d . . . . .
H25 H 0.7377 0.6118 0.0458 0.036 Uiso 1 1 calc R U . . .
C24 C 0.9254(2) 0.6608(2) 0.05468(11) 0.0327(6) Uani 1 1 d . . . . .
H24 H 0.9576 0.6041 0.0279 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5601(2) 1.3496(2) 0.20560(10) 0.0282(5) Uani 1 1 d . . . . .
H38A H 0.4667 1.3584 0.1994 0.034 Uiso 1 1 calc R U . . .
H38B H 0.5833 1.4010 0.2377 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P21 C21 1.819(2) . ?
P21 C27 1.825(2) . ?
P21 C33 1.827(2) . ?
S1 O1 1.4312(18) . ?
S1 O3 1.4349(18) . ?
S1 O2 1.436(2) . ?
S1 C11 1.801(3) . ?
N21 C33 1.355(3) . ?
N21 C36 1.372(3) . ?
N21 C34 1.483(3) . ?
O21 C36 1.337(3) . ?
O21 C35 1.466(3) . ?
C33 N22 1.352(3) . ?
C21 C22 1.394(3) . ?
C21 C26 1.400(3) . ?
N22 C39 1.361(3) . ?
N22 C37 1.478(3) . ?
F3 C11 1.331(3) . ?
O22 C39 1.340(3) . ?
O22 C38 1.455(3) . ?
F1 C11 1.322(3) . ?
C27 C28 1.392(3) . ?
C27 C32 1.393(3) . ?
C35 C34 1.536(3) . ?
C28 C29 1.382(3) . ?
C41 C30 1.379(3) . ?
C41 C32 1.388(3) . ?
C37 C43 1.524(3) . ?
C37 C38 1.557(3) . ?
C22 C23 1.377(3) . ?
C44 C43 1.519(3) . ?
C40 C42 1.521(3) . ?
C40 C34 1.526(3) . ?
C40 C46 1.530(3) . ?
C36 C39 1.343(3) . ?
C26 C25 1.380(3) . ?
C11 F2 1.332(3) . ?
C30 C29 1.380(3) . ?
C43 C45 1.528(3) . ?
C23 C24 1.377(3) . ?
C25 C24 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
C21 P21 C27 104.28(9) . . ?
C21 P21 C33 103.10(9) . . ?
C27 P21 C33 100.88(9) . . ?
O1 S1 O3 114.98(12) . . ?
O1 S1 O2 115.50(13) . . ?
O3 S1 O2 115.16(11) . . ?
O1 S1 C11 103.00(12) . . ?
O3 S1 C11 103.26(12) . . ?
O2 S1 C11 102.25(12) . . ?
C33 N21 C36 110.77(18) . . ?
C33 N21 C34 140.16(18) . . ?
C36 N21 C34 108.97(17) . . ?
C36 O21 C35 104.71(17) . . ?
N22 C33 N21 103.86(17) . . ?
N22 C33 P21 120.88(15) . . ?
N21 C33 P21 135.25(16) . . ?
C22 C21 C26 118.9(2) . . ?
C22 C21 P21 124.52(16) . . ?
C26 C21 P21 116.50(16) . . ?
C33 N22 C39 111.86(17) . . ?
C33 N22 C37 137.34(18) . . ?
C39 N22 C37 110.78(17) . . ?
C39 O22 C38 106.71(17) . . ?
C28 C27 C32 119.10(19) . . ?
C28 C27 P21 115.29(16) . . ?
C32 C27 P21 125.54(16) . . ?
O21 C35 C34 106.72(17) . . ?
C29 C28 C27 120.3(2) . . ?
C30 C41 C32 120.0(2) . . ?
N22 C37 C43 113.65(16) . . ?
N22 C37 C38 99.91(17) . . ?
C43 C37 C38 114.72(19) . . ?
C23 C22 C21 120.1(2) . . ?
C42 C40 C34 113.1(2) . . ?
C42 C40 C46 111.4(2) . . ?
C34 C40 C46 109.1(2) . . ?
N21 C34 C40 113.19(17) . . ?
N21 C34 C35 99.11(17) . . ?
C40 C34 C35 114.54(19) . . ?
O21 C36 C39 138.8(2) . . ?
O21 C36 N21 114.13(19) . . ?
C39 C36 N21 107.08(19) . . ?
C41 C32 C27 120.2(2) . . ?
C25 C26 C21 120.4(2) . . ?
F1 C11 F3 107.3(2) . . ?
F1 C11 F2 107.6(2) . . ?
F3 C11 F2 107.1(2) . . ?
F1 C11 S1 110.61(18) . . ?
F3 C11 S1 112.33(18) . . ?
F2 C11 S1 111.7(2) . . ?
C41 C30 C29 120.1(2) . . ?
C44 C43 C37 114.07(19) . . ?
C44 C43 C45 111.90(19) . . ?
C37 C43 C45 108.49(18) . . ?
C30 C29 C28 120.2(2) . . ?
O22 C39 C36 139.3(2) . . ?
O22 C39 N22 114.29(19) . . ?
C36 C39 N22 106.42(18) . . ?
C22 C23 C24 120.7(2) . . ?
C26 C25 C24 119.9(2) . . ?
C23 C24 C25 120.0(2) . . ?
O22 C38 C37 108.29(18) . . ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1533528'
_audit_update_record             
;
2017-09-26 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108.50 H65 B2 F47 N4 P'
_chemical_formula_weight         2370.23

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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'

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

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

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

_cell_length_a                   15.5736(4)
_cell_length_b                   17.4980(5)
_cell_length_c                   18.9275(4)
_cell_angle_alpha                83.610(2)
_cell_angle_beta                 89.0867(19)
_cell_angle_gamma                73.915(3)
_cell_volume                     4924.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17804
_cell_measurement_theta_min      2.9340
_cell_measurement_theta_max      73.5930

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    1.538
_shelx_estimated_absorpt_T_min   0.492
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4914
_exptl_absorpt_correction_T_max  0.8920
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_reflns_number            34478
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.349
_diffrn_reflns_theta_max         67.492
_diffrn_reflns_theta_full        67.492
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17749
_reflns_number_gt                14663
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Three separate pockets of disordered solvent are present. They have been modeled
 anisotropically with use of similarlity and thermal parameter restraints. The
 solvent could also be masked using SQUEEZE, which afforded a final R1 of 5.12%
 but the modeled with explicit solvent inclusion has been favoured.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1237P)²+6.2063P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17749
_refine_ls_number_parameters     1687
_refine_ls_number_restraints     1255
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.2143
_refine_ls_wR_factor_gt          0.1983
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.84024(5) 0.25700(5) 0.76005(4) 0.03176(18) Uani 1 1 d . . . . .
N1 N 0.77091(17) 0.40383(18) 0.81538(14) 0.0389(6) Uani 1 1 d . . . . .
N2 N 0.77332(16) 0.42086(15) 0.70107(14) 0.0330(5) Uani 1 1 d . . . . .
N3 N 0.78532(15) 0.32546(14) 0.61798(12) 0.0268(5) Uani 1 1 d . . . . .
N4 N 0.81618(16) 0.19691(14) 0.63225(13) 0.0290(5) Uani 1 1 d . . . . .
C1 C 0.79439(19) 0.3652(2) 0.75784(16) 0.0329(6) Uani 1 1 d . . . . .
C2 C 0.7362(2) 0.4843(2) 0.7947(2) 0.0463(8) Uani 1 1 d . . . . .
H2 H 0.716(3) 0.519(3) 0.829(3) 0.070 Uiso 1 1 d . U . . .
C3 C 0.7371(2) 0.4950(2) 0.7240(2) 0.0423(8) Uani 1 1 d . . . . .
H3 H 0.722(3) 0.537(3) 0.694(3) 0.063 Uiso 1 1 d . U . . .
C4 C 0.7739(2) 0.3642(2) 0.88739(17) 0.0407(8) Uani 1 1 d . . . . .
C5 C 0.8451(2) 0.3617(2) 0.93204(18) 0.0442(8) Uani 1 1 d . . . . .
C6 C 0.8443(2) 0.3231(3) 1.00056(19) 0.0513(9) Uani 1 1 d . . . . .
H6 H 0.8914 0.3198 1.0331 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7762(3) 0.2896(3) 1.0218(2) 0.0560(10) Uani 1 1 d . . . . .
H7 H 0.7768 0.2638 1.0688 0.067 Uiso 1 1 calc R U . . .
C8 C 0.7078(3) 0.2931(3) 0.9760(2) 0.0557(10) Uani 1 1 d . . . . .
H8 H 0.6620 0.2691 0.9915 0.067 Uiso 1 1 calc R U . . .
C9 C 0.7039(2) 0.3312(3) 0.90713(19) 0.0518(10) Uani 1 1 d . . . . .
C10 C 0.9182(2) 0.4006(3) 0.90954(19) 0.0503(9) Uani 1 1 d . . . . .
H10 H 0.9185 0.4079 0.8564 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8991(3) 0.4832(3) 0.9355(3) 0.0712(13) Uani 1 1 d . . . . .
H11A H 0.8410 0.5168 0.9165 0.107 Uiso 1 1 calc R U . . .
H11B H 0.9460 0.5082 0.9190 0.107 Uiso 1 1 calc R U . . .
H11C H 0.8981 0.4777 0.9875 0.107 Uiso 1 1 calc R U . . .
C12 C 1.0100(3) 0.3494(4) 0.9354(2) 0.0703(13) Uani 1 1 d . . . . .
H12A H 1.0134 0.3461 0.9874 0.105 Uiso 1 1 calc R U . . .
H12B H 1.0557 0.3735 0.9145 0.105 Uiso 1 1 calc R U . . .
H12C H 1.0201 0.2955 0.9210 0.105 Uiso 1 1 calc R U . . .
C13 C 0.6251(3) 0.3360(3) 0.8583(2) 0.0660(13) Uani 1 1 d . . . . .
H13 H 0.6375 0.3600 0.8101 0.079 Uiso 1 1 calc R U . . .
C14 C 0.5389(3) 0.3904(3) 0.8843(3) 0.0667(12) Uani 1 1 d . . . . .
H14A H 0.4894 0.3927 0.8521 0.100 Uiso 1 1 calc R U . . .
H14B H 0.5456 0.4443 0.8853 0.100 Uiso 1 1 calc R U . . .
H14C H 0.5263 0.3692 0.9323 0.100 Uiso 1 1 calc R U . . .
C15 C 0.6155(3) 0.2535(4) 0.8509(3) 0.095(2) Uani 1 1 d . . . . .
H15A H 0.6732 0.2186 0.8381 0.143 Uiso 1 1 calc R U . . .
H15B H 0.5710 0.2573 0.8137 0.143 Uiso 1 1 calc R U . . .
H15C H 0.5962 0.2311 0.8962 0.143 Uiso 1 1 calc R U . . .
C16 C 0.81899(17) 0.26050(17) 0.66473(15) 0.0268(6) Uani 1 1 d . . . . .
C17 C 0.76075(19) 0.30273(18) 0.55554(16) 0.0294(6) Uani 1 1 d . . . . .
H17 H 0.734(3) 0.339(2) 0.518(2) 0.044 Uiso 1 1 d . U . . .
C18 C 0.7808(2) 0.22228(19) 0.56476(16) 0.0315(6) Uani 1 1 d . . . . .
H18 H 0.774(3) 0.188(2) 0.536(2) 0.047 Uiso 1 1 d . U . . .
C19 C 0.8571(2) 0.11334(18) 0.65882(17) 0.0337(6) Uani 1 1 d . . . . .
C20 C 0.9461(2) 0.0813(2) 0.6406(2) 0.0430(8) Uani 1 1 d . . . . .
C21 C 0.9830(3) 0.0001(2) 0.6619(3) 0.0580(10) Uani 1 1 d . . . . .
H21 H 1.0433 -0.0248 0.6507 0.070 Uiso 1 1 calc R U . . .
C22 C 0.9338(3) -0.0446(2) 0.6989(3) 0.0641(12) Uani 1 1 d . . . . .
H22 H 0.9604 -0.1000 0.7125 0.077 Uiso 1 1 calc R U . . .
C23 C 0.8462(3) -0.0106(2) 0.7166(2) 0.0544(10) Uani 1 1 d . . . . .
H23 H 0.8138 -0.0427 0.7427 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8047(2) 0.0702(2) 0.69682(18) 0.0400(7) Uani 1 1 d . . . . .
C25 C 1.0009(2) 0.1285(2) 0.5968(2) 0.0455(8) Uani 1 1 d . . . . .
H25 H 0.9680 0.1866 0.5947 0.055 Uiso 1 1 calc R U . . .
C26 C 1.0929(2) 0.1166(3) 0.6307(3) 0.0580(10) Uani 1 1 d . . . . .
H26A H 1.0857 0.1314 0.6793 0.087 Uiso 1 1 calc R U . . .
H26B H 1.1247 0.1505 0.6027 0.087 Uiso 1 1 calc R U . . .
H26C H 1.1274 0.0604 0.6317 0.087 Uiso 1 1 calc R U . . .
C27 C 1.0100(3) 0.1062(2) 0.5211(2) 0.0595(10) Uani 1 1 d . . . . .
H27A H 1.0392 0.0488 0.5218 0.089 Uiso 1 1 calc R U . . .
H27B H 1.0461 0.1366 0.4938 0.089 Uiso 1 1 calc R U . . .
H27C H 0.9505 0.1189 0.4989 0.089 Uiso 1 1 calc R U . . .
C28 C 0.7075(3) 0.1074(2) 0.7133(2) 0.0463(8) Uani 1 1 d . . . . .
H28 H 0.6994 0.1655 0.7171 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6467(2) 0.1011(2) 0.6527(2) 0.0517(9) Uani 1 1 d . . . . .
H29A H 0.6591 0.1322 0.6094 0.078 Uiso 1 1 calc R U . . .
H29B H 0.5841 0.1222 0.6656 0.078 Uiso 1 1 calc R U . . .
H29C H 0.6581 0.0449 0.6444 0.078 Uiso 1 1 calc R U . . .
C30 C 0.6797(4) 0.0704(4) 0.7836(3) 0.0754(14) Uani 1 1 d . . . . .
H30A H 0.6173 0.0977 0.7929 0.113 Uiso 1 1 calc R U . . .
H30B H 0.7180 0.0762 0.8221 0.113 Uiso 1 1 calc R U . . .
H30C H 0.6860 0.0135 0.7810 0.113 Uiso 1 1 calc R U . . .
C31 C 0.7872(2) 0.40666(18) 0.62664(16) 0.0338(6) Uani 1 1 d . . . . .
H31A H 0.7397 0.4455 0.5966 0.041 Uiso 1 1 calc R U . . .
H31B H 0.8455 0.4143 0.6111 0.041 Uiso 1 1 calc R U . . .
C32 C 0.9593(2) 0.2468(2) 0.76899(17) 0.0370(7) Uani 1 1 d . . . . .
C33 C 1.0071(3) 0.1812(3) 0.8137(2) 0.0625(11) Uani 1 1 d . . . . .
H33 H 0.9783 0.1439 0.8361 0.075 Uiso 1 1 calc R U . . .
C34 C 1.0979(3) 0.1707(3) 0.8252(3) 0.0823(16) Uani 1 1 d . . . . .
H34 H 1.1312 0.1260 0.8560 0.099 Uiso 1 1 calc R U . . .
C35 C 1.1398(3) 0.2246(3) 0.7923(3) 0.0681(12) Uani 1 1 d . . . . .
H35 H 1.2019 0.2168 0.8003 0.082 Uiso 1 1 calc R U . . .
C36 C 1.0925(2) 0.2890(3) 0.7482(2) 0.0522(9) Uani 1 1 d . . . . .
H36 H 1.1216 0.3260 0.7256 0.063 Uiso 1 1 calc R U . . .
C37 C 1.0021(2) 0.3005(2) 0.73636(18) 0.0409(7) Uani 1 1 d . . . . .
H37 H 0.9693 0.3455 0.7057 0.049 Uiso 1 1 calc R U . . .
B1 B 0.7433(2) 0.4871(2) 0.24980(16) 0.0274(6) Uani 1 1 d . . . . .
C38 C 0.83515(19) 0.49857(18) 0.28517(15) 0.0300(6) Uani 1 1 d . . . . .
F39 F 0.92050(13) 0.4693(2) 0.18227(13) 0.0845(10) Uani 1 1 d . . . . .
C39 C 0.9162(2) 0.4837(2) 0.25076(17) 0.0403(8) Uani 1 1 d . . . . .
F40 F 1.07222(13) 0.4681(2) 0.24539(14) 0.0821(9) Uani 1 1 d . . . . .
C40 C 0.9963(2) 0.4815(2) 0.28225(19) 0.0438(8) Uani 1 1 d . . . . .
F41 F 1.07657(12) 0.49042(12) 0.38391(11) 0.0466(5) Uani 1 1 d . . . . .
C41 C 0.9983(2) 0.49362(19) 0.35247(18) 0.0360(7) Uani 1 1 d . . . . .
F42 F 0.92131(14) 0.51920(15) 0.45863(10) 0.0552(6) Uani 1 1 d . . . . .
C42 C 0.9207(2) 0.5084(2) 0.38967(16) 0.0368(7) Uani 1 1 d . . . . .
F43 F 0.76916(14) 0.52561(19) 0.39682(10) 0.0684(8) Uani 1 1 d . . . . .
C43 C 0.8420(2) 0.5107(2) 0.35570(16) 0.0365(7) Uani 1 1 d . . . . .
C44 C 0.65049(18) 0.54103(19) 0.28442(14) 0.0303(6) Uani 1 1 d . . . . .
F45 F 0.57453(15) 0.44088(17) 0.2877(2) 0.0894(11) Uani 1 1 d . . . . .
C45 C 0.5744(2) 0.5159(2) 0.29654(18) 0.0392(7) Uani 1 1 d . . . . .
F46 F 0.42357(14) 0.53462(17) 0.33186(16) 0.0731(8) Uani 1 1 d . . . . .
C46 C 0.4945(2) 0.5638(2) 0.31964(18) 0.0414(8) Uani 1 1 d . . . . .
F47 F 0.40848(14) 0.68822(16) 0.34926(14) 0.0640(6) Uani 1 1 d . . . . .
C47 C 0.4868(2) 0.6407(2) 0.32900(19) 0.0446(8) Uani 1 1 d . . . . .
F48 F 0.5527(2) 0.74554(19) 0.3250(3) 0.140(2) Uani 1 1 d . . . . .
C48 C 0.5593(3) 0.6696(3) 0.3166(3) 0.0635(12) Uani 1 1 d . . . . .
F49 F 0.70579(17) 0.65272(15) 0.2829(2) 0.0973(12) Uani 1 1 d . . . . .
C49 C 0.6385(2) 0.6190(2) 0.2953(2) 0.0489(9) Uani 1 1 d . . . . .
C50 C 0.72779(18) 0.51832(18) 0.16411(15) 0.0289(6) Uani 1 1 d . . . . .
F51 F 0.8042(2) 0.61824(17) 0.16396(13) 0.0758(8) Uani 1 1 d . . . . .
C51 C 0.7556(2) 0.5805(2) 0.12913(17) 0.0415(8) Uani 1 1 d . . . . .
F52 F 0.7685(3) 0.6687(2) 0.02810(15) 0.1035(12) Uani 1 1 d . . . . .
C52 C 0.7377(3) 0.6088(3) 0.0580(2) 0.0535(10) Uani 1 1 d . . . . .
F53 F 0.67078(17) 0.60085(18) -0.05076(11) 0.0676(7) Uani 1 1 d . . . . .
C53 C 0.6889(2) 0.5746(2) 0.01843(16) 0.0455(8) Uani 1 1 d . . . . .
F54 F 0.6077(2) 0.48150(18) 0.01227(13) 0.0798(8) Uani 1 1 d . . . . .
C54 C 0.6579(2) 0.5141(2) 0.04988(18) 0.0454(8) Uani 1 1 d . . . . .
F55 F 0.6423(2) 0.42981(19) 0.14842(13) 0.0852(10) Uani 1 1 d . . . . .
C55 C 0.6770(2) 0.4881(2) 0.12123(17) 0.0407(7) Uani 1 1 d . . . . .
C56 C 0.76207(18) 0.38891(18) 0.26702(15) 0.0288(6) Uani 1 1 d . . . . .
F57 F 0.7095(2) 0.39533(14) 0.38445(11) 0.0732(8) Uani 1 1 d . . . . .
C57 C 0.7456(2) 0.3514(2) 0.33188(16) 0.0368(7) Uani 1 1 d . . . . .
F58 F 0.7483(2) 0.23807(15) 0.41338(12) 0.0764(8) Uani 1 1 d . . . . .
C58 C 0.7668(2) 0.2696(2) 0.34854(17) 0.0404(7) Uani 1 1 d . . . . .
F59 F 0.82855(16) 0.14009(12) 0.31639(12) 0.0576(6) Uani 1 1 d . . . . .
C59 C 0.8074(2) 0.2198(2) 0.30073(19) 0.0415(7) Uani 1 1 d . . . . .
F60 F 0.8688(3) 0.20556(16) 0.18755(16) 0.1128(15) Uani 1 1 d . . . . .
C60 C 0.8279(3) 0.2532(2) 0.2357(2) 0.0527(9) Uani 1 1 d . . . . .
F61 F 0.8292(2) 0.36201(14) 0.15605(13) 0.0814(9) Uani 1 1 d . . . . .
C61 C 0.8054(2) 0.3355(2) 0.22098(17) 0.0423(8) Uani 1 1 d . . . . .
B2 B 0.2911(2) 0.21702(19) 0.43758(17) 0.0277(6) Uani 1 1 d . . . . .
C62 C 0.30210(19) 0.13315(18) 0.49079(17) 0.0327(6) Uani 1 1 d . . . . .
F63 F 0.22174(14) 0.08773(12) 0.40734(11) 0.0449(5) Uani 1 1 d . . . . .
C63 C 0.2641(2) 0.07553(19) 0.47077(18) 0.0382(7) Uani 1 1 d . . . . .
F64 F 0.22548(17) -0.04715(13) 0.48839(15) 0.0667(7) Uani 1 1 d . . . . .
C64 C 0.2663(2) 0.0049(2) 0.5116(2) 0.0499(9) Uani 1 1 d . . . . .
F65 F 0.3093(2) -0.07994(17) 0.6173(2) 0.0984(11) Uani 1 1 d . . . . .
C65 C 0.3073(3) -0.0119(2) 0.5761(3) 0.0616(12) Uani 1 1 d . . . . .
F66 F 0.3821(2) 0.0289(2) 0.66521(17) 0.1032(12) Uani 1 1 d . . . . .
C66 C 0.3441(3) 0.0431(3) 0.6004(2) 0.0640(12) Uani 1 1 d . . . . .
F67 F 0.37653(16) 0.16528(15) 0.58730(11) 0.0581(6) Uani 1 1 d . . . . .
C67 C 0.3404(2) 0.1141(2) 0.5580(2) 0.0448(8) Uani 1 1 d . . . . .
C68 C 0.18208(19) 0.25938(16) 0.44134(15) 0.0283(6) Uani 1 1 d . . . . .
F69 F 0.14146(13) 0.23397(13) 0.32678(10) 0.0461(5) Uani 1 1 d . . . . .
C69 C 0.1182(2) 0.26167(19) 0.38991(17) 0.0347(7) Uani 1 1 d . . . . .
F70 F -0.03013(15) 0.28975(17) 0.34621(14) 0.0683(7) Uani 1 1 d . . . . .
C70 C 0.0272(2) 0.2900(2) 0.3986(2) 0.0442(8) Uani 1 1 d . . . . .
F71 F -0.09378(13) 0.34385(15) 0.47172(16) 0.0715(8) Uani 1 1 d . . . . .
C71 C -0.0046(2) 0.3171(2) 0.4615(2) 0.0471(9) Uani 1 1 d . . . . .
F72 F 0.02310(15) 0.34003(13) 0.57807(12) 0.0577(6) Uani 1 1 d . . . . .
C72 C 0.0547(2) 0.31553(19) 0.51494(19) 0.0404(7) Uani 1 1 d . . . . .
F73 F 0.19940(13) 0.28588(12) 0.55941(10) 0.0414(4) Uani 1 1 d . . . . .
C73 C 0.1453(2) 0.28750(18) 0.50392(17) 0.0330(6) Uani 1 1 d . . . . .
C74 C 0.3246(2) 0.20102(19) 0.35586(16) 0.0341(7) Uani 1 1 d . . . . .
F75 F 0.41142(14) 0.06526(12) 0.38029(13) 0.0558(6) Uani 1 1 d . . . . .
C75 C 0.3795(2) 0.1310(2) 0.3334(2) 0.0452(8) Uani 1 1 d . . . . .
F76 F 0.45855(19) 0.0525(2) 0.24687(17) 0.0875(10) Uani 1 1 d . . . . .
C76 C 0.4051(3) 0.1226(3) 0.2645(2) 0.0608(12) Uani 1 1 d . . . . .
F77 F 0.4040(2) 0.1779(3) 0.14516(14) 0.1024(13) Uani 1 1 d . . . . .
C77 C 0.3782(3) 0.1854(4) 0.2125(2) 0.0678(14) Uani 1 1 d . . . . .
F78 F 0.2999(2) 0.3218(2) 0.18285(12) 0.0821(9) Uani 1 1 d . . . . .
C78 C 0.3265(3) 0.2570(3) 0.23145(19) 0.0582(12) Uani 1 1 d . . . . .
F79 F 0.25080(13) 0.33597(12) 0.31666(10) 0.0456(5) Uani 1 1 d . . . . .
C79 C 0.3018(2) 0.2632(2) 0.30164(17) 0.0395(7) Uani 1 1 d . . . . .
C80 C 0.35436(18) 0.27228(17) 0.46096(15) 0.0277(6) Uani 1 1 d . . . . .
F81 F 0.48072(12) 0.15882(11) 0.46409(12) 0.0458(5) Uani 1 1 d . . . . .
C81 C 0.4465(2) 0.23746(19) 0.47045(17) 0.0336(6) Uani 1 1 d . . . . .
F82 F 0.59435(13) 0.23961(14) 0.49348(14) 0.0587(6) Uani 1 1 d . . . . .
C82 C 0.5068(2) 0.2783(2) 0.48510(18) 0.0384(7) Uani 1 1 d . . . . .
F83 F 0.53576(13) 0.40010(13) 0.50321(12) 0.0511(5) Uani 1 1 d . . . . .
C83 C 0.4775(2) 0.3591(2) 0.49001(17) 0.0368(7) Uani 1 1 d . . . . .
F84 F 0.35845(13) 0.47632(11) 0.48462(10) 0.0401(4) Uani 1 1 d . . . . .
C84 C 0.3884(2) 0.39688(18) 0.48069(15) 0.0314(6) Uani 1 1 d . . . . .
F85 F 0.24368(11) 0.39825(10) 0.45415(10) 0.0354(4) Uani 1 1 d . . . . .
C85 C 0.32926(18) 0.35403(17) 0.46576(15) 0.0280(6) Uani 1 1 d . . . . .
F11S F 0.44725(15) 0.41223(14) 0.17716(13) 0.0601(6) Uani 1 1 d D . . . .
F12S F 0.45411(16) 0.34834(15) 0.31145(13) 0.0620(6) Uani 1 1 d D . . . .
C11S C 0.5018(2) 0.3380(2) 0.1945(2) 0.0446(8) Uani 1 1 d D . . . .
C12S C 0.5067(2) 0.3051(2) 0.26364(19) 0.0458(8) Uani 1 1 d D . . . .
C13S C 0.5619(3) 0.2302(2) 0.2839(2) 0.0527(9) Uani 1 1 d D . . . .
H91 H 0.5656 0.2077 0.3322 0.063 Uiso 1 1 calc R U . . .
C14S C 0.6117(3) 0.1882(3) 0.2329(2) 0.0570(10) Uani 1 1 d D . . . .
H90 H 0.6501 0.1361 0.2462 0.068 Uiso 1 1 calc R U . . .
C15S C 0.6065(3) 0.2207(3) 0.1628(2) 0.0597(10) Uani 1 1 d D . . . .
H89 H 0.6412 0.1910 0.1280 0.072 Uiso 1 1 calc R U . . .
C16S C 0.5505(3) 0.2970(3) 0.1429(2) 0.0551(9) Uani 1 1 d D . . . .
H88 H 0.5461 0.3200 0.0948 0.066 Uiso 1 1 calc R U . . .
F11A F 0.869(2) 0.0835(15) -0.0241(12) 0.316(10) Uani 0.495(5) 1 d D U P A 1
F12A F 0.7237(17) 0.0663(16) -0.0351(10) 0.336(11) Uani 0.495(5) 1 d D U P A 1
C11A C 0.8363(16) 0.0634(11) 0.0397(12) 0.245(7) Uani 0.495(5) 1 d D U P A 1
C12A C 0.7533(17) 0.0551(18) 0.0345(11) 0.263(8) Uani 0.495(5) 1 d D U P A 1
C13A C 0.7060(19) 0.0298(17) 0.0880(13) 0.276(9) Uani 0.495(5) 1 d D U P A 1
H12D H 0.6499 0.0202 0.0804 0.332 Uiso 0.495(5) 1 calc R U P A 1
C14A C 0.746(2) 0.0187(17) 0.1567(13) 0.269(10) Uani 0.495(5) 1 d D U P A 1
H13A H 0.7177 -0.0004 0.1968 0.323 Uiso 0.495(5) 1 calc R U P A 1
C15A C 0.826(2) 0.0351(17) 0.1653(12) 0.255(9) Uani 0.495(5) 1 d D U P A 1
H14D H 0.8478 0.0343 0.2119 0.306 Uiso 0.495(5) 1 calc R U P A 1
C16A C 0.8766(19) 0.0537(19) 0.1045(13) 0.249(8) Uani 0.495(5) 1 d D U P A 1
H15D H 0.9352 0.0590 0.1097 0.299 Uiso 0.495(5) 1 calc R U P A 1
F11B F 0.9917(13) 0.1127(9) -0.0139(9) 0.248(7) Uani 0.505(5) 1 d D U P A 2
F12B F 0.8470(12) 0.1113(8) -0.0846(7) 0.205(6) Uani 0.505(5) 1 d D U P A 2
C11B C 0.9252(13) 0.0898(7) 0.0236(10) 0.207(6) Uani 0.505(5) 1 d D U P A 2
C12B C 0.8521(15) 0.0885(11) -0.0110(9) 0.201(6) Uani 0.505(5) 1 d D U P A 2
C13B C 0.7812(17) 0.0675(17) 0.0201(12) 0.237(7) Uani 0.505(5) 1 d D U P A 2
H12E H 0.7303 0.0665 -0.0065 0.284 Uiso 0.505(5) 1 calc R U P A 2
C14B C 0.7886(19) 0.0472(15) 0.0949(12) 0.237(7) Uani 0.505(5) 1 d D U P A 2
H13B H 0.7403 0.0342 0.1201 0.285 Uiso 0.505(5) 1 calc R U P A 2
C15B C 0.865(2) 0.0459(14) 0.1316(11) 0.222(7) Uani 0.505(5) 1 d D U P A 2
H14E H 0.8701 0.0308 0.1815 0.266 Uiso 0.505(5) 1 calc R U P A 2
C16B C 0.9369(18) 0.0675(14) 0.0939(11) 0.237(8) Uani 0.505(5) 1 d D U P A 2
H15E H 0.9907 0.0662 0.1177 0.284 Uiso 0.505(5) 1 calc R U P A 2
F21A F 0.4804(8) 0.9157(7) 0.0087(5) 0.145(4) Uani 0.495(5) 1 d D U P A 1
F22A F 0.5525(7) 0.7605(6) 0.0441(6) 0.120(3) Uani 0.495(5) 1 d D U P A 1
C21A C 0.5239(6) 0.8894(7) 0.0736(6) 0.100(4) Uani 0.495(5) 1 d D U P A 1
C22A C 0.5621(8) 0.8125(7) 0.0916(7) 0.090(3) Uani 0.495(5) 1 d D U P A 1
C23A C 0.6007(7) 0.7809(8) 0.1563(7) 0.094(3) Uani 0.495(5) 1 d D U P A 1
H23A H 0.6213 0.7249 0.1697 0.113 Uiso 0.495(5) 1 calc R U P A 1
C24A C 0.6078(7) 0.8366(7) 0.2013(7) 0.090(3) Uani 0.495(5) 1 d D U P A 1
H24A H 0.6353 0.8178 0.2468 0.108 Uiso 0.495(5) 1 calc R U P A 1
C25A C 0.5771(8) 0.9163(7) 0.1827(7) 0.096(3) Uani 0.495(5) 1 d D U P A 1
H25A H 0.5893 0.9529 0.2119 0.115 Uiso 0.495(5) 1 calc R U P A 1
C26A C 0.5262(8) 0.9445(8) 0.1188(7) 0.088(3) Uani 0.495(5) 1 d D U P A 1
H26D H 0.4950 0.9994 0.1080 0.106 Uiso 0.495(5) 1 calc R U P A 1
F21B F 0.4577(9) 0.8804(9) -0.0282(6) 0.194(6) Uani 0.505(5) 1 d D U P A 2
F22B F 0.5887(10) 0.7482(9) 0.0052(8) 0.189(6) Uani 0.505(5) 1 d D U P A 2
C21B C 0.5098(9) 0.8733(8) 0.0330(7) 0.115(4) Uani 0.505(5) 1 d D U P A 2
C22B C 0.5802(11) 0.8112(10) 0.0478(9) 0.138(5) Uani 0.505(5) 1 d D U P A 2
C23B C 0.6251(11) 0.7976(10) 0.1107(9) 0.139(5) Uani 0.505(5) 1 d D U P A 2
H24B H 0.6686 0.7479 0.1231 0.167 Uiso 0.505(5) 1 calc R U P A 2
C24B C 0.6082(10) 0.8556(10) 0.1569(9) 0.124(4) Uani 0.505(5) 1 d D U P A 2
H25B H 0.6345 0.8438 0.2032 0.149 Uiso 0.505(5) 1 calc R U P A 2
C25B C 0.5547(13) 0.9280(11) 0.1363(11) 0.161(6) Uani 0.505(5) 1 d D U P A 2
H26E H 0.5565 0.9738 0.1582 0.193 Uiso 0.505(5) 1 calc R U P A 2
C26B C 0.4929(11) 0.9326(10) 0.0773(8) 0.125(5) Uani 0.505(5) 1 d D U P A 2
H21A H 0.4411 0.9767 0.0697 0.150 Uiso 0.505(5) 1 calc R U P A 2
F31A F 0.0912(12) 0.0859(10) 0.0284(10) 0.315(13) Uani 0.495(5) 1 d D U P A 1
F32A F 0.2272(7) 0.1405(8) -0.0081(7) 0.163(4) Uani 0.495(5) 1 d D U P A 1
C31A C 0.1003(8) 0.1450(8) 0.0668(7) 0.133(5) Uani 0.495(5) 1 d D U P A 1
C32A C 0.1700(9) 0.1719(9) 0.0493(8) 0.117(4) Uani 0.495(5) 1 d D U P A 1
C33A C 0.1881(11) 0.2243(9) 0.0922(8) 0.099(4) Uani 0.495(5) 1 d D U P A 1
H36A H 0.2454 0.2335 0.0903 0.119 Uiso 0.495(5) 1 calc R U P A 1
C34A C 0.1251(9) 0.2643(10) 0.1384(7) 0.100(4) Uani 0.495(5) 1 d D U P A 1
H31C H 0.1318 0.3099 0.1583 0.120 Uiso 0.495(5) 1 calc R U P A 1
C35A C 0.0537(10) 0.2351(9) 0.1536(7) 0.105(4) Uani 0.495(5) 1 d D U P A 1
H32A H 0.0135 0.2548 0.1898 0.127 Uiso 0.495(5) 1 calc R U P A 1
C36A C 0.0405(10) 0.1747(9) 0.1144(8) 0.123(5) Uani 0.495(5) 1 d D U P A 1
H33A H -0.0107 0.1556 0.1222 0.148 Uiso 0.495(5) 1 calc R U P A 1
C31B C 0.0669(10) 0.3032(8) 0.1660(9) 0.108(4) Uani 0.505(5) 1 d D U P A 2
H31D H 0.0340 0.3064 0.2107 0.163 Uiso 0.505(5) 1 calc R U P A 2
H31E H 0.1085 0.3362 0.1652 0.163 Uiso 0.505(5) 1 calc R U P A 2
H31F H 0.0246 0.3226 0.1259 0.163 Uiso 0.505(5) 1 calc R U P A 2
C32B C 0.1173(9) 0.2194(8) 0.1604(7) 0.087(3) Uani 0.505(5) 1 d D U P A 2
H32B H 0.1571 0.2009 0.2028 0.104 Uiso 0.505(5) 1 calc R U P A 2
H32C H 0.0737 0.1873 0.1637 0.104 Uiso 0.505(5) 1 calc R U P A 2
C33B C 0.1683(13) 0.2006(10) 0.1020(10) 0.117(5) Uani 0.505(5) 1 d D U P A 2
H33B H 0.2088 0.2355 0.0975 0.141 Uiso 0.505(5) 1 calc R U P A 2
H33C H 0.1273 0.2171 0.0602 0.141 Uiso 0.505(5) 1 calc R U P A 2
C34B C 0.2213(11) 0.1226(8) 0.0949(7) 0.108(4) Uani 0.505(5) 1 d D U P A 2
H34A H 0.1802 0.0891 0.0903 0.130 Uiso 0.505(5) 1 calc R U P A 2
H34B H 0.2552 0.1021 0.1400 0.130 Uiso 0.505(5) 1 calc R U P A 2
C35B C 0.2858(10) 0.1082(10) 0.0366(7) 0.109(4) Uani 0.505(5) 1 d D U P A 2
H35A H 0.3169 0.0509 0.0394 0.163 Uiso 0.505(5) 1 calc R U P A 2
H35B H 0.2539 0.1254 -0.0092 0.163 Uiso 0.505(5) 1 calc R U P A 2
H35C H 0.3294 0.1385 0.0408 0.163 Uiso 0.505(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C32 1.822(3) . ?
P1 C1 1.825(3) . ?
P1 C16 1.831(3) . ?
N1 C1 1.338(4) . ?
N1 C2 1.375(5) . ?
N1 C4 1.454(5) . ?
N2 C1 1.346(4) . ?
N2 C3 1.378(4) . ?
N2 C31 1.460(4) . ?
N3 C16 1.346(4) . ?
N3 C17 1.380(4) . ?
N3 C31 1.456(4) . ?
N4 C16 1.341(4) . ?
N4 C18 1.376(4) . ?
N4 C19 1.459(4) . ?
C2 C3 1.330(6) . ?
C4 C5 1.393(5) . ?
C4 C9 1.396(5) . ?
C5 C6 1.396(5) . ?
C5 C10 1.512(5) . ?
C6 C7 1.382(6) . ?
C7 C8 1.368(6) . ?
C8 C9 1.391(6) . ?
C9 C13 1.527(5) . ?
C10 C12 1.517(6) . ?
C10 C11 1.528(6) . ?
C13 C15 1.514(8) . ?
C13 C14 1.525(6) . ?
C17 C18 1.347(4) . ?
C19 C20 1.397(5) . ?
C19 C24 1.398(4) . ?
C20 C21 1.393(5) . ?
C20 C25 1.522(5) . ?
C21 C22 1.372(6) . ?
C22 C23 1.381(6) . ?
C23 C24 1.393(5) . ?
C24 C28 1.515(5) . ?
C25 C27 1.521(6) . ?
C25 C26 1.531(5) . ?
C28 C30 1.524(5) . ?
C28 C29 1.530(5) . ?
C32 C33 1.384(5) . ?
C32 C37 1.384(5) . ?
C33 C34 1.393(6) . ?
C34 C35 1.379(8) . ?
C35 C36 1.365(6) . ?
C36 C37 1.384(5) . ?
B1 C50 1.652(4) . ?
B1 C56 1.657(5) . ?
B1 C38 1.659(4) . ?
B1 C44 1.661(4) . ?
C38 C39 1.384(4) . ?
C38 C43 1.385(4) . ?
F39 C39 1.345(4) . ?
C39 C40 1.379(4) . ?
F40 C40 1.341(4) . ?
C40 C41 1.371(5) . ?
F41 C41 1.349(3) . ?
C41 C42 1.366(5) . ?
F42 C42 1.340(4) . ?
C42 C43 1.382(4) . ?
F43 C43 1.347(4) . ?
C44 C49 1.363(5) . ?
C44 C45 1.382(4) . ?
F45 C45 1.341(4) . ?
C45 C46 1.389(5) . ?
F46 C46 1.346(4) . ?
C46 C47 1.348(5) . ?
F47 C47 1.349(4) . ?
C47 C48 1.367(5) . ?
F48 C48 1.331(5) . ?
C48 C49 1.388(5) . ?
F49 C49 1.344(4) . ?
C50 C51 1.378(5) . ?
C50 C55 1.383(4) . ?
F51 C51 1.355(4) . ?
C51 C52 1.387(5) . ?
F52 C52 1.337(5) . ?
C52 C53 1.366(6) . ?
F53 C53 1.346(4) . ?
C53 C54 1.357(6) . ?
F54 C54 1.341(4) . ?
C54 C55 1.386(5) . ?
F55 C55 1.333(4) . ?
C56 C61 1.379(4) . ?
C56 C57 1.381(4) . ?
F57 C57 1.346(4) . ?
C57 C58 1.377(5) . ?
F58 C58 1.349(4) . ?
C58 C59 1.353(5) . ?
F59 C59 1.340(4) . ?
C59 C60 1.374(5) . ?
F60 C60 1.338(4) . ?
C60 C61 1.380(5) . ?
F61 C61 1.348(4) . ?
B2 C74 1.653(4) . ?
B2 C62 1.654(4) . ?
B2 C80 1.655(4) . ?
B2 C68 1.658(4) . ?
C62 C67 1.380(5) . ?
C62 C63 1.390(5) . ?
F63 C63 1.346(4) . ?
C63 C64 1.376(5) . ?
F64 C64 1.358(4) . ?
C64 C65 1.351(6) . ?
F65 C65 1.342(4) . ?
C65 C66 1.372(7) . ?
F66 C66 1.337(5) . ?
C66 C67 1.390(5) . ?
F67 C67 1.352(4) . ?
C68 C73 1.388(4) . ?
C68 C69 1.392(4) . ?
F69 C69 1.346(4) . ?
C69 C70 1.380(5) . ?
F70 C70 1.346(4) . ?
C70 C71 1.365(6) . ?
F71 C71 1.355(4) . ?
C71 C72 1.373(5) . ?
F72 C72 1.353(4) . ?
C72 C73 1.380(5) . ?
F73 C73 1.350(4) . ?
C74 C79 1.383(5) . ?
C74 C75 1.391(5) . ?
F75 C75 1.352(5) . ?
C75 C76 1.370(5) . ?
F76 C76 1.352(5) . ?
C76 C77 1.366(8) . ?
F77 C77 1.340(4) . ?
C77 C78 1.371(7) . ?
F78 C78 1.350(5) . ?
C78 C79 1.385(5) . ?
F79 C79 1.359(4) . ?
C80 C85 1.388(4) . ?
C80 C81 1.401(4) . ?
F81 C81 1.349(4) . ?
C81 C82 1.376(4) . ?
F82 C82 1.347(4) . ?
C82 C83 1.373(5) . ?
F83 C83 1.345(3) . ?
C83 C84 1.366(5) . ?
F84 C84 1.348(4) . ?
C84 C85 1.389(4) . ?
F85 C85 1.350(3) . ?
F11S C11S 1.348(4) . ?
F12S C12S 1.359(4) . ?
C11S C12S 1.364(5) . ?
C11S C16S 1.369(5) . ?
C12S C13S 1.371(5) . ?
C13S C14S 1.375(6) . ?
C14S C15S 1.380(6) . ?
C15S C16S 1.393(6) . ?
F11A C11A 1.350(15) . ?
F12A C12A 1.378(15) . ?
C11A C12A 1.346(16) . ?
C11A C16A 1.360(16) . ?
C12A C13A 1.349(16) . ?
C13A C14A 1.423(16) . ?
C14A C15A 1.358(16) . ?
C15A C16A 1.446(16) . ?
F11B C11B 1.369(15) . ?
F12B C12B 1.402(15) . ?
C11B C12B 1.330(15) . ?
C11B C16B 1.346(15) . ?
C12B C13B 1.363(16) . ?
C13B C14B 1.420(16) . ?
C14B C15B 1.383(16) . ?
C15B C16B 1.432(16) . ?
F21A C21A 1.382(12) . ?
F22A C22A 1.385(12) . ?
C21A C22A 1.319(12) . ?
C21A C26A 1.366(14) . ?
C22A C23A 1.362(13) . ?
C23A C24A 1.391(13) . ?
C24A C25A 1.351(13) . ?
C25A C26A 1.420(13) . ?
F21B C21B 1.400(14) . ?
F22B C22B 1.413(14) . ?
C21B C22B 1.321(14) . ?
C21B C26B 1.372(14) . ?
C22B C23B 1.355(14) . ?
C23B C24B 1.380(14) . ?
C24B C25B 1.330(15) . ?
C25B C26B 1.467(15) . ?
F31A C31A 1.368(13) . ?
F32A C32A 1.451(13) . ?
C31A C32A 1.322(13) . ?
C31A C36A 1.325(13) . ?
C32A C33A 1.377(14) . ?
C33A C34A 1.394(14) . ?
C34A C35A 1.361(14) . ?
C35A C36A 1.417(14) . ?
C31B C32B 1.473(16) . ?
C32B C33B 1.367(16) . ?
C33B C34B 1.405(16) . ?
C34B C35B 1.474(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
C32 P1 C1 100.90(14) . . ?
C32 P1 C16 105.64(13) . . ?
C1 P1 C16 92.02(13) . . ?
C1 N1 C2 109.4(3) . . ?
C1 N1 C4 124.0(3) . . ?
C2 N1 C4 126.3(3) . . ?
C1 N2 C3 109.2(3) . . ?
C1 N2 C31 126.3(3) . . ?
C3 N2 C31 124.5(3) . . ?
C16 N3 C17 110.0(2) . . ?
C16 N3 C31 125.5(2) . . ?
C17 N3 C31 123.8(2) . . ?
C16 N4 C18 109.4(2) . . ?
C16 N4 C19 125.7(2) . . ?
C18 N4 C19 124.1(3) . . ?
N1 C1 N2 106.6(3) . . ?
N1 C1 P1 124.5(2) . . ?
N2 C1 P1 128.8(2) . . ?
C3 C2 N1 107.5(3) . . ?
C2 C3 N2 107.2(3) . . ?
C5 C4 C9 124.3(3) . . ?
C5 C4 N1 118.7(3) . . ?
C9 C4 N1 117.0(3) . . ?
C4 C5 C6 116.2(3) . . ?
C4 C5 C10 122.8(3) . . ?
C6 C5 C10 121.0(3) . . ?
C7 C6 C5 121.0(3) . . ?
C8 C7 C6 120.8(4) . . ?
C7 C8 C9 121.3(4) . . ?
C8 C9 C4 116.4(3) . . ?
C8 C9 C13 119.7(3) . . ?
C4 C9 C13 123.8(4) . . ?
C5 C10 C12 112.4(4) . . ?
C5 C10 C11 110.7(3) . . ?
C12 C10 C11 110.0(4) . . ?
C15 C13 C14 111.3(4) . . ?
C15 C13 C9 111.1(4) . . ?
C14 C13 C9 111.0(3) . . ?
N4 C16 N3 106.5(2) . . ?
N4 C16 P1 124.2(2) . . ?
N3 C16 P1 127.9(2) . . ?
C18 C17 N3 106.2(3) . . ?
C17 C18 N4 107.8(3) . . ?
C20 C19 C24 124.8(3) . . ?
C20 C19 N4 116.3(3) . . ?
C24 C19 N4 118.8(3) . . ?
C21 C20 C19 116.1(3) . . ?
C21 C20 C25 119.9(3) . . ?
C19 C20 C25 124.0(3) . . ?
C22 C21 C20 121.0(4) . . ?
C21 C22 C23 121.2(4) . . ?
C22 C23 C24 121.0(3) . . ?
C23 C24 C19 115.9(3) . . ?
C23 C24 C28 121.4(3) . . ?
C19 C24 C28 122.7(3) . . ?
C27 C25 C20 110.4(3) . . ?
C27 C25 C26 110.7(3) . . ?
C20 C25 C26 111.9(3) . . ?
C24 C28 C30 112.4(4) . . ?
C24 C28 C29 110.6(3) . . ?
C30 C28 C29 110.3(3) . . ?
N3 C31 N2 109.9(2) . . ?
C33 C32 C37 119.9(3) . . ?
C33 C32 P1 115.6(3) . . ?
C37 C32 P1 124.5(3) . . ?
C32 C33 C34 119.1(4) . . ?
C35 C34 C33 120.5(4) . . ?
C36 C35 C34 120.2(4) . . ?
C35 C36 C37 120.0(4) . . ?
C36 C37 C32 120.3(4) . . ?
C50 B1 C56 112.7(2) . . ?
C50 B1 C38 114.9(2) . . ?
C56 B1 C38 100.1(2) . . ?
C50 B1 C44 102.1(2) . . ?
C56 B1 C44 114.9(2) . . ?
C38 B1 C44 112.7(2) . . ?
C39 C38 C43 113.1(3) . . ?
C39 C38 B1 123.0(3) . . ?
C43 C38 B1 123.1(3) . . ?
F39 C39 C40 115.7(3) . . ?
F39 C39 C38 120.0(3) . . ?
C40 C39 C38 124.4(3) . . ?
F40 C40 C41 119.2(3) . . ?
F40 C40 C39 121.2(3) . . ?
C41 C40 C39 119.5(3) . . ?
F41 C41 C42 121.0(3) . . ?
F41 C41 C40 119.9(3) . . ?
C42 C41 C40 119.2(3) . . ?
F42 C42 C41 120.2(3) . . ?
F42 C42 C43 120.5(3) . . ?
C41 C42 C43 119.2(3) . . ?
F43 C43 C42 114.8(3) . . ?
F43 C43 C38 120.6(3) . . ?
C42 C43 C38 124.6(3) . . ?
C49 C44 C45 113.0(3) . . ?
C49 C44 B1 122.3(3) . . ?
C45 C44 B1 124.2(3) . . ?
F45 C45 C44 120.6(3) . . ?
F45 C45 C46 115.4(3) . . ?
C44 C45 C46 123.9(3) . . ?
F46 C46 C47 119.3(3) . . ?
F46 C46 C45 120.6(3) . . ?
C47 C46 C45 120.2(3) . . ?
C46 C47 F47 120.4(3) . . ?
C46 C47 C48 118.8(3) . . ?
F47 C47 C48 120.8(4) . . ?
F48 C48 C47 119.6(3) . . ?
F48 C48 C49 121.3(4) . . ?
C47 C48 C49 119.1(4) . . ?
F49 C49 C44 119.7(3) . . ?
F49 C49 C48 115.2(3) . . ?
C44 C49 C48 125.0(3) . . ?
C51 C50 C55 112.8(3) . . ?
C51 C50 B1 125.1(3) . . ?
C55 C50 B1 121.8(3) . . ?
F51 C51 C50 120.4(3) . . ?
F51 C51 C52 115.2(3) . . ?
C50 C51 C52 124.4(3) . . ?
F52 C52 C53 120.2(3) . . ?
F52 C52 C51 120.3(4) . . ?
C53 C52 C51 119.5(3) . . ?
F53 C53 C54 120.1(3) . . ?
F53 C53 C52 120.7(4) . . ?
C54 C53 C52 119.2(3) . . ?
F54 C54 C53 119.9(3) . . ?
F54 C54 C55 120.8(3) . . ?
C53 C54 C55 119.3(3) . . ?
F55 C55 C50 119.7(3) . . ?
F55 C55 C54 115.5(3) . . ?
C50 C55 C54 124.8(3) . . ?
C61 C56 C57 112.6(3) . . ?
C61 C56 B1 123.3(3) . . ?
C57 C56 B1 123.7(3) . . ?
F57 C57 C58 115.8(3) . . ?
F57 C57 C56 119.9(3) . . ?
C58 C57 C56 124.3(3) . . ?
F58 C58 C59 119.0(3) . . ?
F58 C58 C57 120.2(3) . . ?
C59 C58 C57 120.7(3) . . ?
F59 C59 C58 121.3(3) . . ?
F59 C59 C60 120.7(3) . . ?
C58 C59 C60 118.0(3) . . ?
F60 C60 C59 119.4(3) . . ?
F60 C60 C61 121.0(3) . . ?
C59 C60 C61 119.6(3) . . ?
F61 C61 C56 120.4(3) . . ?
F61 C61 C60 114.8(3) . . ?
C56 C61 C60 124.8(3) . . ?
C74 B2 C62 112.8(2) . . ?
C74 B2 C80 102.2(2) . . ?
C62 B2 C80 113.8(2) . . ?
C74 B2 C68 112.6(2) . . ?
C62 B2 C68 101.3(2) . . ?
C80 B2 C68 114.6(2) . . ?
C67 C62 C63 113.2(3) . . ?
C67 C62 B2 127.3(3) . . ?
C63 C62 B2 119.4(3) . . ?
F63 C63 C64 116.0(3) . . ?
F63 C63 C62 119.5(3) . . ?
C64 C63 C62 124.5(3) . . ?
C65 C64 F64 119.8(3) . . ?
C65 C64 C63 119.8(4) . . ?
F64 C64 C63 120.4(4) . . ?
F65 C65 C64 120.9(4) . . ?
F65 C65 C66 120.0(4) . . ?
C64 C65 C66 119.1(3) . . ?
F66 C66 C65 120.0(4) . . ?
F66 C66 C67 120.3(4) . . ?
C65 C66 C67 119.7(4) . . ?
F67 C67 C62 121.0(3) . . ?
F67 C67 C66 115.2(3) . . ?
C62 C67 C66 123.7(4) . . ?
C73 C68 C69 113.3(3) . . ?
C73 C68 B2 119.8(3) . . ?
C69 C68 B2 126.5(3) . . ?
F69 C69 C70 114.1(3) . . ?
F69 C69 C68 121.6(3) . . ?
C70 C69 C68 124.3(3) . . ?
F70 C70 C71 120.1(3) . . ?
F70 C70 C69 120.5(4) . . ?
C71 C70 C69 119.4(3) . . ?
F71 C71 C70 120.4(4) . . ?
F71 C71 C72 120.2(4) . . ?
C70 C71 C72 119.3(3) . . ?
F72 C72 C71 119.3(3) . . ?
F72 C72 C73 121.1(3) . . ?
C71 C72 C73 119.5(3) . . ?
F73 C73 C72 116.2(3) . . ?
F73 C73 C68 119.6(3) . . ?
C72 C73 C68 124.1(3) . . ?
C79 C74 C75 112.8(3) . . ?
C79 C74 B2 119.6(3) . . ?
C75 C74 B2 127.6(3) . . ?
F75 C75 C76 115.2(4) . . ?
F75 C75 C74 120.6(3) . . ?
C76 C75 C74 124.2(4) . . ?
F76 C76 C77 118.8(4) . . ?
F76 C76 C75 120.6(5) . . ?
C77 C76 C75 120.6(4) . . ?
F77 C77 C76 120.9(5) . . ?
F77 C77 C78 120.8(5) . . ?
C76 C77 C78 118.3(3) . . ?
F78 C78 C77 121.1(4) . . ?
F78 C78 C79 119.5(4) . . ?
C77 C78 C79 119.5(4) . . ?
F79 C79 C74 119.0(3) . . ?
F79 C79 C78 116.3(3) . . ?
C74 C79 C78 124.6(4) . . ?
C85 C80 C81 112.9(3) . . ?
C85 C80 B2 127.7(2) . . ?
C81 C80 B2 119.0(3) . . ?
F81 C81 C82 116.3(3) . . ?
F81 C81 C80 119.2(3) . . ?
C82 C81 C80 124.5(3) . . ?
F82 C82 C83 120.1(3) . . ?
F82 C82 C81 120.2(3) . . ?
C83 C82 C81 119.7(3) . . ?
F83 C83 C84 120.8(3) . . ?
F83 C83 C82 120.4(3) . . ?
C84 C83 C82 118.8(3) . . ?
F84 C84 C83 119.6(3) . . ?
F84 C84 C85 120.2(3) . . ?
C83 C84 C85 120.2(3) . . ?
F85 C85 C80 121.1(2) . . ?
F85 C85 C84 115.0(3) . . ?
C80 C85 C84 123.9(3) . . ?
F11S C11S C12S 118.8(3) . . ?
F11S C11S C16S 119.9(3) . . ?
C12S C11S C16S 121.3(4) . . ?
F12S C12S C11S 117.9(3) . . ?
F12S C12S C13S 121.1(3) . . ?
C11S C12S C13S 120.9(4) . . ?
C12S C13S C14S 118.6(4) . . ?
C13S C14S C15S 120.8(4) . . ?
C14S C15S C16S 120.0(4) . . ?
C11S C16S C15S 118.4(4) . . ?
C12A C11A F11A 112.6(18) . . ?
C12A C11A C16A 120.0(17) . . ?
F11A C11A C16A 127(2) . . ?
C11A C12A C13A 126.3(18) . . ?
C11A C12A F12A 111.9(17) . . ?
C13A C12A F12A 121.4(19) . . ?
C12A C13A C14A 114.9(18) . . ?
C15A C14A C13A 120.5(19) . . ?
C14A C15A C16A 120.9(19) . . ?
C11A C16A C15A 116.6(18) . . ?
C12B C11B C16B 122.0(17) . . ?
C12B C11B F11B 119.0(17) . . ?
C16B C11B F11B 119.0(18) . . ?
C11B C12B C13B 124.7(16) . . ?
C11B C12B F12B 117.7(17) . . ?
C13B C12B F12B 117.6(17) . . ?
C12B C13B C14B 115.3(17) . . ?
C15B C14B C13B 120.9(18) . . ?
C14B C15B C16B 119.6(18) . . ?
C11B C16B C15B 117.4(18) . . ?
C22A C21A C26A 120.8(11) . . ?
C22A C21A F21A 120.5(12) . . ?
C26A C21A F21A 118.7(11) . . ?
C21A C22A C23A 124.3(11) . . ?
C21A C22A F22A 116.9(11) . . ?
C23A C22A F22A 118.3(10) . . ?
C22A C23A C24A 115.3(11) . . ?
C25A C24A C23A 122.3(12) . . ?
C24A C25A C26A 119.0(12) . . ?
C21A C26A C25A 117.2(11) . . ?
C22B C21B C26B 117.7(13) . . ?
C22B C21B F21B 120.8(13) . . ?
C26B C21B F21B 121.3(13) . . ?
C21B C22B C23B 122.0(13) . . ?
C21B C22B F22B 115.1(13) . . ?
C23B C22B F22B 120.1(13) . . ?
C22B C23B C24B 120.4(14) . . ?
C25B C24B C23B 119.5(15) . . ?
C24B C25B C26B 115.6(15) . . ?
C21B C26B C25B 120.2(14) . . ?
C32A C31A C36A 124.1(13) . . ?
C32A C31A F31A 114.1(12) . . ?
C36A C31A F31A 121.7(13) . . ?
C31A C32A C33A 116.1(12) . . ?
C31A C32A F32A 120.0(11) . . ?
C33A C32A F32A 123.7(12) . . ?
C32A C33A C34A 122.3(13) . . ?
C35A C34A C33A 116.9(13) . . ?
C34A C35A C36A 118.9(12) . . ?
C31A C36A C35A 119.4(13) . . ?
C33B C32B C31B 119.7(15) . . ?
C32B C33B C34B 122.6(17) . . ?
C33B C34B C35B 120.1(14) . . ?

_refine_diff_density_max         0.751
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.080

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

data_7
_database_code_depnum_ccdc_archive 'CCDC 1533530'
_audit_update_record             
;
2017-09-26 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;
_audit_creation_date             2017-09-20
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H42 F2 N3 P, 2(C H2 Cl2), Ag Cl2'
_chemical_formula_sum            'C39 H46 Ag Cl6 F2 N3 P'
_chemical_formula_weight         946.33
_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'
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'
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                   22.377(4)
_cell_length_b                   10.6024(18)
_cell_length_c                   18.089(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.717(7)
_cell_angle_gamma                90
_cell_volume                     4289.6(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9025
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36624
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.632
_diffrn_reflns_theta_min         1.821
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7811
_reflns_number_total             9846
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXT-2015 (Sheldrick, 2015)'
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         9846
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.086
_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)+(0.0388P)²+10.0974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1201
_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 C(H,H,H) groups
2. Restrained distances
 Cl3-C5 = Cl4-C5
 1.771 with sigma of 0.01
 Cl3-Cl4
 2.916 with sigma of 0.03
 Cl5-C6 = Cl6-C6
 1.771 with sigma of 0.01
 Cl5-Cl6
 2.916 with sigma of 0.03
 C2S-Cl2A \\sim C2T-Cl2B
 with sigma of 0.02
 C2S-Cl22 \\sim C2T-Cl
 with sigma of 0.02
 Cl2A-Cl22 \\sim Cl2B-Cl
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl4 \\sim C5: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Cl5 \\sim Cl6 \\sim C6: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C6 \\sim Cl5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl2B, C2T, Cl
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2A, C2S, Cl22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2B, C2T, H2TA, H2TB, Cl
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl3, Cl4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, Cl6, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl6, Cl5, C6, H6A, H6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(Cl2B)=Sof(Cl)=1-FVAR(1)
 Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(Cl2A)=Sof(Cl22)=FVAR(1)
 Fixed Sof: Cl3(0.7) Cl4(0.7) C5(0.7) H5A(0.7) H5B(0.7) Cl5(0.3) Cl6(0.3)
 C6(0.3) H6A(0.3) H6B(0.3)
6.a Ternary CH refined with riding coordinates:
 C410(H410), C430(H430), C450(H450)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2S(H2SA,H2SB), C2T(H2TA,H2TB), C5(H5A,H5B), C6(H6A,H6B)
6.c Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C202(H202),
 C203(H203), C204(H204), C205(H205), C302(H302), C303(H303), C304(H304),
 C305(H305), C306(H306), C402(H402), C404(H404)
6.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C411(H41A,H41B,H41C), C412(H41D,H41E,H41F), C431(H43A,H43B,
 H43C), C432(H43D,H43E,H43F), C451(H45A,H45B,H45C), C452(H45D,H45E,H45F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
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 0.13538(3) -0.39564(8) 0.49683(4) 0.01564(16) Uani 1 1 d . . . . .
F1 F 0.08136(8) -0.47958(17) 0.45784(9) 0.0195(4) Uani 1 1 d . . . . .
F2 F 0.19031(8) -0.30527(17) 0.53111(10) 0.0211(4) Uani 1 1 d . . . . .
C1 C 0.12305(13) -0.3348(3) 0.34268(16) 0.0153(6) Uani 1 1 d . . . . .
N1 N 0.21534(11) -0.3360(2) 0.38242(14) 0.0154(5) Uani 1 1 d . . . . .
C3 C 0.14693(17) -0.2708(4) 0.21196(19) 0.0366(10) Uani 1 1 d . . . . .
H3A H 0.124070 -0.191998 0.210813 0.055 Uiso 1 1 calc GR . . . .
H3B H 0.123047 -0.338034 0.188442 0.055 Uiso 1 1 calc GR . . . .
H3C H 0.183978 -0.259473 0.185182 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.27246(13) -0.3432(3) 0.42740(18) 0.0212(7) Uani 1 1 d . . . . .
H4A H 0.269616 -0.414280 0.462591 0.025 Uiso 1 1 calc R . . . .
H4B H 0.276784 -0.264766 0.456799 0.025 Uiso 1 1 calc R . . . .
C99 C 0.32783(13) -0.3604(3) 0.38332(17) 0.0198(7) Uani 1 1 d . . . . .
C2 C 0.15843(13) -0.3546(3) 0.40459(16) 0.0152(6) Uani 1 1 d . . . . .
N3 N 0.16140(11) -0.3052(3) 0.28868(14) 0.0180(5) Uani 1 1 d . . . . .
N2 N 0.21784(12) -0.3072(3) 0.31238(14) 0.0201(6) Uani 1 1 d . . . . .
C101 C 0.08126(14) -0.2939(3) 0.53855(16) 0.0183(6) Uani 1 1 d . . . . .
C102 C 0.08885(16) -0.1637(3) 0.53531(18) 0.0234(7) Uani 1 1 d . . . . .
H102 H 0.123639 -0.128650 0.514568 0.028 Uiso 1 1 calc R . . . .
C103 C 0.04479(17) -0.0856(4) 0.5629(2) 0.0315(8) Uani 1 1 d . . . . .
H103 H 0.048758 0.003315 0.559040 0.038 Uiso 1 1 calc R . . . .
C104 C -0.00476(18) -0.1365(4) 0.5958(2) 0.0339(9) Uani 1 1 d . . . . .
H104 H -0.034376 -0.082513 0.615076 0.041 Uiso 1 1 calc R . . . .
C105 C -0.01106(16) -0.2648(4) 0.6005(2) 0.0323(8) Uani 1 1 d . . . . .
H105 H -0.044529 -0.299354 0.624455 0.039 Uiso 1 1 calc R . . . .
C106 C 0.03105(14) -0.3450(3) 0.57051(18) 0.0231(7) Uani 1 1 d . . . . .
H106 H 0.025524 -0.433800 0.571895 0.028 Uiso 1 1 calc R . . . .
C201 C 0.16799(14) -0.5347(3) 0.53996(17) 0.0212(7) Uani 1 1 d . . . . .
C202 C 0.15588(17) -0.6536(3) 0.5103(2) 0.0301(8) Uani 1 1 d . . . . .
H202 H 0.131034 -0.660982 0.467055 0.036 Uiso 1 1 calc R . . . .
C203 C 0.1797(2) -0.7612(4) 0.5434(2) 0.0422(10) Uani 1 1 d . . . . .
H203 H 0.171863 -0.841771 0.522237 0.051 Uiso 1 1 calc R . . . .
C204 C 0.2149(2) -0.7505(4) 0.6072(2) 0.0444(11) Uani 1 1 d . . . . .
H204 H 0.230536 -0.824035 0.630776 0.053 Uiso 1 1 calc R . . . .
C205 C 0.22725(19) -0.6332(5) 0.6366(2) 0.0426(10) Uani 1 1 d . . . . .
H205 H 0.251335 -0.626950 0.680563 0.051 Uiso 1 1 calc R . . . .
C206 C 0.20535(17) -0.5241(4) 0.60340(19) 0.0316(8) Uani 1 1 d . . . . .
C301 C 0.05753(14) -0.3397(3) 0.32792(16) 0.0185(6) Uani 1 1 d . . . . .
C302 C 0.02117(16) -0.2448(4) 0.3536(2) 0.0286(8) Uani 1 1 d . . . . .
H302 H 0.038076 -0.174586 0.379279 0.034 Uiso 1 1 calc R . . . .
C303 C -0.03994(17) -0.2530(4) 0.3415(2) 0.0375(9) Uani 1 1 d . . . . .
H303 H -0.065161 -0.187859 0.358748 0.045 Uiso 1 1 calc R . . . .
C304 C -0.06446(16) -0.3550(4) 0.3047(2) 0.0360(9) Uani 1 1 d . . . . .
H304 H -0.106577 -0.360994 0.297395 0.043 Uiso 1 1 calc R . . . .
C305 C -0.02838(16) -0.4472(4) 0.2788(2) 0.0316(8) Uani 1 1 d . . . . .
H305 H -0.045671 -0.516610 0.252730 0.038 Uiso 1 1 calc R . . . .
C306 C 0.03300(15) -0.4418(3) 0.28969(18) 0.0247(7) Uani 1 1 d . . . . .
H306 H 0.057888 -0.506549 0.271391 0.030 Uiso 1 1 calc R . . . .
C401 C 0.35177(15) -0.4836(3) 0.3756(2) 0.0260(7) Uani 1 1 d . . . . .
C402 C 0.40722(16) -0.4962(4) 0.3437(2) 0.0328(8) Uani 1 1 d . . . . .
H402 H 0.424075 -0.577994 0.339229 0.039 Uiso 1 1 calc R . . . .
C403 C 0.43845(16) -0.3938(4) 0.3185(2) 0.0318(8) Uani 1 1 d . . . . .
C404 C 0.41250(16) -0.2760(4) 0.3227(2) 0.0329(8) Uani 1 1 d . . . . .
H404 H 0.433156 -0.205397 0.303608 0.039 Uiso 1 1 calc R . . . .
C405 C 0.35710(15) -0.2571(4) 0.35392(19) 0.0263(7) Uani 1 1 d . . . . .
C410 C 0.31990(17) -0.5992(4) 0.4037(2) 0.0377(9) Uani 1 1 d . . . . .
H410 H 0.276254 -0.579059 0.404189 0.045 Uiso 1 1 calc R . . . .
C411 C 0.3275(2) -0.7147(4) 0.3539(3) 0.0562(14) Uani 1 1 d . . . . .
H41A H 0.317474 -0.691861 0.302560 0.084 Uiso 1 1 calc GR . . . .
H41B H 0.300804 -0.782246 0.369733 0.084 Uiso 1 1 calc GR . . . .
H41C H 0.369007 -0.743977 0.357702 0.084 Uiso 1 1 calc GR . . . .
C412 C 0.3400(2) -0.6306(5) 0.4829(3) 0.0569(14) Uani 1 1 d . . . . .
H41D H 0.382297 -0.654957 0.483915 0.085 Uiso 1 1 calc GR . . . .
H41E H 0.315994 -0.700622 0.501190 0.085 Uiso 1 1 calc GR . . . .
H41F H 0.334734 -0.556523 0.514395 0.085 Uiso 1 1 calc GR . . . .
C430 C 0.50037(17) -0.4120(4) 0.2867(2) 0.0403(10) Uani 1 1 d . . . . .
H430 H 0.510292 -0.503733 0.290600 0.048 Uiso 1 1 calc R . . . .
C431 C 0.5006(2) -0.3779(7) 0.2069(3) 0.0701(17) Uani 1 1 d . . . . .
H43A H 0.470136 -0.427308 0.179726 0.105 Uiso 1 1 calc GR . . . .
H43B H 0.540024 -0.396065 0.187215 0.105 Uiso 1 1 calc GR . . . .
H43C H 0.491805 -0.287801 0.201097 0.105 Uiso 1 1 calc GR . . . .
C432 C 0.54704(19) -0.3414(6) 0.3311(4) 0.0686(17) Uani 1 1 d . . . . .
H43D H 0.586529 -0.358608 0.311321 0.103 Uiso 1 1 calc GR . . . .
H43E H 0.546348 -0.368738 0.382792 0.103 Uiso 1 1 calc GR . . . .
H43F H 0.538784 -0.250750 0.328134 0.103 Uiso 1 1 calc GR . . . .
C450 C 0.33113(17) -0.1256(3) 0.3589(2) 0.0307(8) Uani 1 1 d . . . . .
H450 H 0.288720 -0.133764 0.374198 0.037 Uiso 1 1 calc R . . . .
C451 C 0.3309(2) -0.0585(4) 0.2842(3) 0.0480(11) Uani 1 1 d . . . . .
H45A H 0.372122 -0.042232 0.270181 0.072 Uiso 1 1 calc GR . . . .
H45B H 0.309336 0.021588 0.287868 0.072 Uiso 1 1 calc GR . . . .
H45C H 0.311016 -0.111935 0.246725 0.072 Uiso 1 1 calc GR . . . .
C452 C 0.3648(2) -0.0490(4) 0.4179(3) 0.0508(12) Uani 1 1 d . . . . .
H45D H 0.362716 -0.092096 0.465695 0.076 Uiso 1 1 calc GR . . . .
H45E H 0.346611 0.034829 0.421555 0.076 Uiso 1 1 calc GR . . . .
H45F H 0.406688 -0.040256 0.404496 0.076 Uiso 1 1 calc GR . . . .
C2S C 0.3134(5) -0.4592(9) 0.1810(5) 0.043(2) Uani 0.763(12) 1 d D U P A 1
H2SA H 0.287290 -0.495022 0.218886 0.051 Uiso 0.763(12) 1 calc R . P A 1
H2SB H 0.339408 -0.394749 0.205021 0.051 Uiso 0.763(12) 1 calc R . P A 1
Cl2A Cl 0.26954(14) -0.3892(4) 0.11079(12) 0.0591(9) Uani 0.763(12) 1 d D U P A
1
Cl22 Cl 0.35768(17) -0.5793(5) 0.1442(4) 0.0662(13) Uani 0.763(12) 1 d D U P A
1
Ag1 Ag 0.17339(2) -0.81444(3) 0.32974(2) 0.03076(9) Uani 1 1 d . . . . .
Cl1 Cl 0.18009(5) -0.61004(8) 0.28395(6) 0.0371(2) Uani 1 1 d . . . . .
Cl2 Cl 0.16274(5) -1.01967(9) 0.37153(6) 0.0408(2) Uani 1 1 d . . . . .
C2T C 0.316(2) -0.440(4) 0.1809(15) 0.074(15) Uani 0.237(12) 1 d D U P A 2
H2TA H 0.279031 -0.479419 0.198984 0.089 Uiso 0.237(12) 1 calc R U P A 2
H2TB H 0.338251 -0.404193 0.224104 0.089 Uiso 0.237(12) 1 calc R U P A 2
Cl2B Cl 0.2967(8) -0.3186(18) 0.1195(4) 0.082(5) Uani 0.237(12) 1 d D U P A 2
Cl Cl 0.3600(9) -0.556(2) 0.1395(12) 0.079(5) Uani 0.237(12) 1 d D U P A 2
Cl3 Cl 0.50140(16) -0.2091(4) 0.5196(2) 0.1020(13) Uani 0.7 1 d D U P B 1
Cl4 Cl 0.39430(11) -0.3231(2) 0.58270(13) 0.0854(7) Uani 0.7 1 d D U P B 1
C5 C 0.4546(4) -0.3435(9) 0.5227(5) 0.086(3) Uani 0.7 1 d D U P B 1
H5A H 0.438482 -0.361724 0.472231 0.103 Uiso 0.7 1 calc R . P B 1
H5B H 0.478605 -0.417140 0.539364 0.103 Uiso 0.7 1 calc R . P B 1
Cl5 Cl 0.5071(5) -0.1398(10) 0.4997(7) 0.111(3) Uani 0.3 1 d D U P C 2
Cl6 Cl 0.4757(3) -0.3773(6) 0.5599(4) 0.097(2) Uani 0.3 1 d D U P C 2
C6 C 0.4458(6) -0.2420(12) 0.5155(11) 0.073(4) Uani 0.3 1 d D U P C 2
H6A H 0.416434 -0.200146 0.547209 0.088 Uiso 0.3 1 calc R U P C 2
H6B H 0.425525 -0.265274 0.468045 0.088 Uiso 0.3 1 calc R U 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
P1 F1 1.6430(19) . ?
P1 F2 1.6636(19) . ?
P1 C2 1.814(3) . ?
P1 C101 1.804(3) . ?
P1 C201 1.812(3) . ?
C1 C2 1.368(4) . ?
C1 N3 1.356(4) . ?
C1 C301 1.483(4) . ?
N1 C4 1.496(4) . ?
N1 C2 1.361(4) . ?
N1 N2 1.306(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 N3 1.462(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C99 1.505(4) . ?
C99 C401 1.420(5) . ?
C99 C405 1.390(5) . ?
N3 N2 1.322(4) . ?
C101 C102 1.392(5) . ?
C101 C106 1.389(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.391(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.383(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.371(6) . ?
C105 H105 0.9500 . ?
C105 C106 1.391(5) . ?
C106 H106 0.9500 . ?
C201 C202 1.392(5) . ?
C201 C206 1.404(5) . ?
C202 H202 0.9500 . ?
C202 C203 1.387(5) . ?
C203 H203 0.9500 . ?
C203 C204 1.383(6) . ?
C204 H204 0.9500 . ?
C204 C205 1.377(7) . ?
C205 H205 0.9500 . ?
C205 C206 1.386(6) . ?
C301 C302 1.383(5) . ?
C301 C306 1.389(5) . ?
C302 H302 0.9500 . ?
C302 C303 1.381(5) . ?
C303 H303 0.9500 . ?
C303 C304 1.376(6) . ?
C304 H304 0.9500 . ?
C304 C305 1.360(6) . ?
C305 H305 0.9500 . ?
C305 C306 1.383(5) . ?
C306 H306 0.9500 . ?
C401 C402 1.390(5) . ?
C401 C410 1.513(5) . ?
C402 H402 0.9500 . ?
C402 C403 1.377(5) . ?
C403 C404 1.380(6) . ?
C403 C430 1.529(5) . ?
C404 H404 0.9500 . ?
C404 C405 1.392(5) . ?
C405 C450 1.514(5) . ?
C410 H410 1.0000 . ?
C410 C411 1.533(6) . ?
C410 C412 1.525(6) . ?
C411 H41A 0.9800 . ?
C411 H41B 0.9800 . ?
C411 H41C 0.9800 . ?
C412 H41D 0.9800 . ?
C412 H41E 0.9800 . ?
C412 H41F 0.9800 . ?
C430 H430 1.0000 . ?
C430 C431 1.488(7) . ?
C430 C432 1.498(6) . ?
C431 H43A 0.9800 . ?
C431 H43B 0.9800 . ?
C431 H43C 0.9800 . ?
C432 H43D 0.9800 . ?
C432 H43E 0.9800 . ?
C432 H43F 0.9800 . ?
C450 H450 1.0000 . ?
C450 C451 1.527(6) . ?
C450 C452 1.523(6) . ?
C451 H45A 0.9800 . ?
C451 H45B 0.9800 . ?
C451 H45C 0.9800 . ?
C452 H45D 0.9800 . ?
C452 H45E 0.9800 . ?
C452 H45F 0.9800 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S Cl2A 1.747(8) . ?
C2S Cl22 1.756(6) . ?
Ag1 Cl1 2.3265(10) . ?
Ag1 Cl2 2.3180(11) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T Cl2B 1.746(17) . ?
C2T Cl 1.758(17) . ?
Cl3 C5 1.771(8) . ?
Cl4 C5 1.770(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
Cl5 C6 1.776(9) . ?
Cl6 C6 1.766(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 P1 F2 176.20(10) . . ?
F1 P1 C2 87.75(12) . . ?
F1 P1 C101 90.52(12) . . ?
F1 P1 C201 91.46(13) . . ?
F2 P1 C2 88.71(12) . . ?
F2 P1 C101 89.85(12) . . ?
F2 P1 C201 91.42(13) . . ?
C101 P1 C2 117.03(14) . . ?
C101 P1 C201 124.99(14) . . ?
C201 P1 C2 117.98(14) . . ?
C2 C1 C301 133.4(3) . . ?
N3 C1 C2 105.2(3) . . ?
N3 C1 C301 121.5(3) . . ?
C2 N1 C4 128.6(3) . . ?
N2 N1 C4 118.6(2) . . ?
N2 N1 C2 112.8(2) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
N1 C4 H4A 108.5 . . ?
N1 C4 H4B 108.5 . . ?
N1 C4 C99 114.9(3) . . ?
H4A C4 H4B 107.5 . . ?
C99 C4 H4A 108.5 . . ?
C99 C4 H4B 108.5 . . ?
C401 C99 C4 118.9(3) . . ?
C405 C99 C4 120.8(3) . . ?
C405 C99 C401 120.3(3) . . ?
C1 C2 P1 128.0(2) . . ?
N1 C2 P1 126.9(2) . . ?
N1 C2 C1 105.1(3) . . ?
C1 N3 C3 127.9(3) . . ?
N2 N3 C1 112.4(2) . . ?
N2 N3 C3 119.6(3) . . ?
N1 N2 N3 104.5(2) . . ?
C102 C101 P1 119.4(2) . . ?
C106 C101 P1 120.2(3) . . ?
C106 C101 C102 120.4(3) . . ?
C101 C102 H102 120.5 . . ?
C103 C102 C101 119.1(3) . . ?
C103 C102 H102 120.5 . . ?
C102 C103 H103 119.7 . . ?
C104 C103 C102 120.5(4) . . ?
C104 C103 H103 119.7 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 119.9(3) . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 119.7 . . ?
C104 C105 C106 120.7(4) . . ?
C106 C105 H105 119.7 . . ?
C101 C106 C105 119.3(3) . . ?
C101 C106 H106 120.3 . . ?
C105 C106 H106 120.3 . . ?
C202 C201 P1 120.0(3) . . ?
C202 C201 C206 119.4(3) . . ?
C206 C201 P1 120.6(3) . . ?
C201 C202 H202 119.6 . . ?
C203 C202 C201 120.7(4) . . ?
C203 C202 H202 119.6 . . ?
C202 C203 H203 120.2 . . ?
C204 C203 C202 119.6(4) . . ?
C204 C203 H203 120.2 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 C203 119.9(4) . . ?
C205 C204 H204 120.0 . . ?
C204 C205 H205 119.3 . . ?
C204 C205 C206 121.5(4) . . ?
C206 C205 H205 119.3 . . ?
C205 C206 C201 118.8(4) . . ?
C302 C301 C1 120.2(3) . . ?
C302 C301 C306 120.4(3) . . ?
C306 C301 C1 119.4(3) . . ?
C301 C302 H302 120.3 . . ?
C303 C302 C301 119.4(4) . . ?
C303 C302 H302 120.3 . . ?
C302 C303 H303 119.9 . . ?
C304 C303 C302 120.3(4) . . ?
C304 C303 H303 119.9 . . ?
C303 C304 H304 120.0 . . ?
C305 C304 C303 120.0(3) . . ?
C305 C304 H304 120.0 . . ?
C304 C305 H305 119.4 . . ?
C304 C305 C306 121.2(4) . . ?
C306 C305 H305 119.4 . . ?
C301 C306 H306 120.7 . . ?
C305 C306 C301 118.7(3) . . ?
C305 C306 H306 120.7 . . ?
C99 C401 C410 121.9(3) . . ?
C402 C401 C99 118.2(3) . . ?
C402 C401 C410 119.8(3) . . ?
C401 C402 H402 119.0 . . ?
C403 C402 C401 122.0(4) . . ?
C403 C402 H402 119.0 . . ?
C402 C403 C404 118.5(3) . . ?
C402 C403 C430 120.0(4) . . ?
C404 C403 C430 121.5(4) . . ?
C403 C404 H404 118.9 . . ?
C403 C404 C405 122.2(3) . . ?
C405 C404 H404 118.9 . . ?
C99 C405 C404 118.5(3) . . ?
C99 C405 C450 121.1(3) . . ?
C404 C405 C450 120.3(3) . . ?
C401 C410 H410 107.5 . . ?
C401 C410 C411 112.8(3) . . ?
C401 C410 C412 111.3(4) . . ?
C411 C410 H410 107.5 . . ?
C412 C410 H410 107.5 . . ?
C412 C410 C411 110.0(4) . . ?
C410 C411 H41A 109.5 . . ?
C410 C411 H41B 109.5 . . ?
C410 C411 H41C 109.5 . . ?
H41A C411 H41B 109.5 . . ?
H41A C411 H41C 109.5 . . ?
H41B C411 H41C 109.5 . . ?
C410 C412 H41D 109.5 . . ?
C410 C412 H41E 109.5 . . ?
C410 C412 H41F 109.5 . . ?
H41D C412 H41E 109.5 . . ?
H41D C412 H41F 109.5 . . ?
H41E C412 H41F 109.5 . . ?
C403 C430 H430 107.3 . . ?
C431 C430 C403 111.4(4) . . ?
C431 C430 H430 107.3 . . ?
C431 C430 C432 112.1(4) . . ?
C432 C430 C403 111.1(3) . . ?
C432 C430 H430 107.3 . . ?
C430 C431 H43A 109.5 . . ?
C430 C431 H43B 109.5 . . ?
C430 C431 H43C 109.5 . . ?
H43A C431 H43B 109.5 . . ?
H43A C431 H43C 109.5 . . ?
H43B C431 H43C 109.5 . . ?
C430 C432 H43D 109.5 . . ?
C430 C432 H43E 109.5 . . ?
C430 C432 H43F 109.5 . . ?
H43D C432 H43E 109.5 . . ?
H43D C432 H43F 109.5 . . ?
H43E C432 H43F 109.5 . . ?
C405 C450 H450 107.8 . . ?
C405 C450 C451 111.5(3) . . ?
C405 C450 C452 110.5(3) . . ?
C451 C450 H450 107.8 . . ?
C452 C450 H450 107.8 . . ?
C452 C450 C451 111.1(3) . . ?
C450 C451 H45A 109.5 . . ?
C450 C451 H45B 109.5 . . ?
C450 C451 H45C 109.5 . . ?
H45A C451 H45B 109.5 . . ?
H45A C451 H45C 109.5 . . ?
H45B C451 H45C 109.5 . . ?
C450 C452 H45D 109.5 . . ?
C450 C452 H45E 109.5 . . ?
C450 C452 H45F 109.5 . . ?
H45D C452 H45E 109.5 . . ?
H45D C452 H45F 109.5 . . ?
H45E C452 H45F 109.5 . . ?
H2SA C2S H2SB 108.2 . . ?
Cl2A C2S H2SA 109.6 . . ?
Cl2A C2S H2SB 109.6 . . ?
Cl2A C2S Cl22 110.1(5) . . ?
Cl22 C2S H2SA 109.6 . . ?
Cl22 C2S H2SB 109.6 . . ?
Cl2 Ag1 Cl1 177.22(4) . . ?
H2TA C2T H2TB 107.9 . . ?
Cl2B C2T H2TA 109.2 . . ?
Cl2B C2T H2TB 109.2 . . ?
Cl2B C2T Cl 112.1(15) . . ?
Cl C2T H2TA 109.2 . . ?
Cl C2T H2TB 109.2 . . ?
Cl3 C5 H5A 109.1 . . ?
Cl3 C5 H5B 109.1 . . ?
Cl4 C5 Cl3 112.5(5) . . ?
Cl4 C5 H5A 109.1 . . ?
Cl4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
Cl5 C6 H6A 110.4 . . ?
Cl5 C6 H6B 110.4 . . ?
Cl6 C6 Cl5 106.5(8) . . ?
Cl6 C6 H6A 110.4 . . ?
Cl6 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 1533532'
_audit_update_record             
;
2017-09-26 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H86 Ag3 Cl5 N6 O0 P2'
_chemical_formula_weight         1622.28

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.2421(7)
_cell_length_b                   25.5536(9)
_cell_length_c                   31.5604(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.9190(10)
_cell_angle_gamma                90
_cell_volume                     16264.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9770
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             6624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.960
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_special_details   
;
 Additional spherical absorption correction applied with μ*r =  0.2000
 λ/2 correction factor = 0.0015
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73113
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.479
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18666
_reflns_number_gt                14516
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker, APREX-II'
_computing_cell_refinement       'Bruker, APREX-II'
_computing_data_reduction        'Bruker, SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP 3'
_computing_publication_material  'Bruker, SHELXTL'
_refine_special_details          
;
SQUEEZE was applied to mask the effects of disordered solvent within the crystal.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+47.3408P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18666
_refine_ls_number_parameters     847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.88520(2) -0.07161(2) 0.28019(2) 0.04402(8) Uani 1 1 d . . . . .
Ag2A Ag 1.04544(2) -0.04558(2) 0.30483(2) 0.02604(11) Uani 0.9446(16) 1 d . . P
A 1
Ag2B Ag 1.0749(3) -0.04294(17) 0.2851(3) 0.032(2) Uani 0.0554(16) 1 d . . P A 2
Ag3 Ag 0.73951(2) 0.22159(2) 0.05421(2) 0.02134(6) Uani 1 1 d . . . . .
Cl1 Cl 1.0000 -0.11810(4) 0.2500 0.0263(2) Uani 1 2 d S T P A .
Cl2 Cl 0.79533(5) -0.05962(4) 0.22817(3) 0.0559(3) Uani 1 1 d . . . . .
Cl3 Cl 1.0000 0.02365(5) 0.2500 0.0407(3) Uani 1 2 d S T P . .
P1 P 1.11492(3) -0.00950(3) 0.36431(2) 0.01884(15) Uani 1 1 d . . . . .
Cl5 Cl 0.94346(4) -0.08117(3) 0.35009(2) 0.03189(17) Uani 1 1 d . . . . .
Cl6 Cl 0.66106(3) 0.26832(3) -0.01173(2) 0.02339(15) Uani 1 1 d . . . . .
P2 P 0.71197(3) 0.28513(3) 0.10743(2) 0.01707(14) Uani 1 1 d . . . . .
Cl8 Cl 0.70446(5) 0.13054(3) 0.07201(3) 0.0392(2) Uani 1 1 d . . . . .
N1 N 1.19355(11) 0.05959(9) 0.32306(7) 0.0199(5) Uani 1 1 d . . . . .
N2 N 1.25312(12) 0.07691(10) 0.31746(7) 0.0237(5) Uani 1 1 d . . . . .
N3 N 1.29272(12) 0.04817(10) 0.34336(8) 0.0227(5) Uani 1 1 d . . . . .
N4 N 0.57949(11) 0.29758(9) 0.07512(7) 0.0165(5) Uani 1 1 d . . . . .
N5 N 0.53433(11) 0.32988(9) 0.05680(7) 0.0206(5) Uani 1 1 d . . . . .
N6 N 0.56660(11) 0.37415(9) 0.05363(7) 0.0196(5) Uani 1 1 d . . . . .
C1 C 1.13541(13) -0.05638(12) 0.40692(9) 0.0224(6) Uani 1 1 d . . . . .
C2 C 1.12101(15) -0.10840(12) 0.39793(11) 0.0293(7) Uani 1 1 d . . . . .
H2 H 1.1055 -0.1184 0.3698 0.035 Uiso 1 1 calc R U . . .
C3 C 1.12914(16) -0.14615(14) 0.42990(12) 0.0389(8) Uani 1 1 d . . . . .
H3 H 1.1190 -0.1818 0.4237 0.047 Uiso 1 1 calc R U . . .
C4 C 1.15188(16) -0.13145(15) 0.47045(12) 0.0416(9) Uani 1 1 d . . . . .
H4 H 1.1573 -0.1571 0.4923 0.050 Uiso 1 1 calc R U . . .
C5 C 1.16697(17) -0.07965(16) 0.47981(11) 0.0396(8) Uani 1 1 d . . . . .
H5 H 1.1835 -0.0700 0.5078 0.048 Uiso 1 1 calc R U . . .
C6 C 1.15789(15) -0.04185(14) 0.44832(10) 0.0295(7) Uani 1 1 d . . . . .
H6 H 1.1669 -0.0062 0.4549 0.035 Uiso 1 1 calc R U . . .
C7 C 1.19364(14) 0.02045(11) 0.35249(8) 0.0196(6) Uani 1 1 d . . . . .
C8 C 1.36395(15) 0.05959(14) 0.34601(11) 0.0339(8) Uani 1 1 d . . . . .
H8A H 1.3754 0.0746 0.3190 0.051 Uiso 1 1 calc R U . . .
H8B H 1.3890 0.0272 0.3518 0.051 Uiso 1 1 calc R U . . .
H8C H 1.3750 0.0847 0.3690 0.051 Uiso 1 1 calc R U . . .
C9 C 1.25946(14) 0.01285(11) 0.36587(9) 0.0202(6) Uani 1 1 d . . . . .
C10 C 1.29340(14) -0.02439(12) 0.39607(10) 0.0241(6) Uani 1 1 d . . . . .
C11 C 1.33265(15) -0.00572(13) 0.43110(10) 0.0289(7) Uani 1 1 d . . . . .
H11 H 1.3386 0.0309 0.4352 0.035 Uiso 1 1 calc R U . . .
C12 C 1.36326(17) -0.04092(15) 0.46023(12) 0.0393(8) Uani 1 1 d . . . . .
H12 H 1.3901 -0.0285 0.4843 0.047 Uiso 1 1 calc R U . . .
C13 C 1.35439(18) -0.09385(16) 0.45398(14) 0.0471(10) Uani 1 1 d . . . . .
H13 H 1.3746 -0.1178 0.4741 0.057 Uiso 1 1 calc R U . . .
C14 C 1.31659(18) -0.11230(14) 0.41899(14) 0.0452(10) Uani 1 1 d . . . . .
H14 H 1.3113 -0.1489 0.4150 0.054 Uiso 1 1 calc R U . . .
C15 C 1.28600(16) -0.07791(12) 0.38939(12) 0.0343(8) Uani 1 1 d . . . . .
H15 H 1.2604 -0.0908 0.3650 0.041 Uiso 1 1 calc R U . . .
C16 C 1.13577(14) 0.07831(12) 0.29468(9) 0.0253(6) Uani 1 1 d . . . . .
H16A H 1.0978 0.0839 0.3120 0.030 Uiso 1 1 calc R U . . .
H16B H 1.1230 0.0506 0.2736 0.030 Uiso 1 1 calc R U . . .
C17 C 1.14853(14) 0.12823(12) 0.27126(9) 0.0243(6) Uani 1 1 d . . . . .
C18 C 1.12675(14) 0.17594(13) 0.28649(9) 0.0272(7) Uani 1 1 d . . . . .
C19 C 1.13550(17) 0.22121(14) 0.26285(11) 0.0354(8) Uani 1 1 d . . . . .
H19 H 1.1206 0.2538 0.2730 0.042 Uiso 1 1 calc R U . . .
C20 C 1.16567(19) 0.21975(15) 0.22471(11) 0.0402(9) Uani 1 1 d . . . . .
C21 C 1.1724(3) 0.27005(17) 0.19923(14) 0.0619(13) Uani 1 1 d . . . . .
H21 H 1.2111 0.2596 0.1834 0.074 Uiso 1 1 calc R U . B 1
C24 C 1.1221(3) 0.2737(2) 0.16278(16) 0.0824(18) Uani 1 1 d . . . . .
H24A H 1.1262 0.2436 0.1440 0.124 Uiso 1 1 calc R U . . .
H24B H 1.1289 0.3061 0.1470 0.124 Uiso 1 1 calc R U . . .
H24C H 1.0778 0.2740 0.1731 0.124 Uiso 1 1 calc R U . . .
C25 C 1.18637(18) 0.17196(15) 0.21064(10) 0.0401(9) Uani 1 1 d . . . . .
H25 H 1.2065 0.1705 0.1845 0.048 Uiso 1 1 calc R U . . .
C26 C 1.17914(17) 0.12575(14) 0.23296(10) 0.0332(8) Uani 1 1 d . . . . .
C27 C 1.2019(2) 0.07454(15) 0.21487(11) 0.0438(9) Uani 1 1 d . . . . .
H27 H 1.2000 0.0472 0.2374 0.053 Uiso 1 1 calc R U . . .
C28 C 1.2730(2) 0.0766(2) 0.20226(14) 0.0612(12) Uani 1 1 d . . . . .
H28A H 1.2759 0.1020 0.1792 0.092 Uiso 1 1 calc R U . . .
H28B H 1.2859 0.0419 0.1926 0.092 Uiso 1 1 calc R U . . .
H28C H 1.3028 0.0871 0.2269 0.092 Uiso 1 1 calc R U . . .
C29 C 1.1536(2) 0.0583(2) 0.17707(13) 0.0634(13) Uani 1 1 d . . . . .
H29A H 1.1085 0.0564 0.1861 0.095 Uiso 1 1 calc R U . . .
H29B H 1.1664 0.0240 0.1667 0.095 Uiso 1 1 calc R U . . .
H29C H 1.1550 0.0842 0.1543 0.095 Uiso 1 1 calc R U . . .
C30 C 1.09023(16) 0.17935(13) 0.32657(10) 0.0324(7) Uani 1 1 d . . . . .
H30 H 1.1078 0.1507 0.3460 0.039 Uiso 1 1 calc R U . . .
C31 C 1.1009(2) 0.23070(16) 0.35078(13) 0.0509(10) Uani 1 1 d . . . . .
H31A H 1.1486 0.2378 0.3557 0.076 Uiso 1 1 calc R U . . .
H31B H 1.0817 0.2281 0.3781 0.076 Uiso 1 1 calc R U . . .
H31C H 1.0795 0.2592 0.3341 0.076 Uiso 1 1 calc R U . . .
C32 C 1.01629(17) 0.16880(16) 0.31609(13) 0.0446(9) Uani 1 1 d . . . . .
H32A H 0.9974 0.1959 0.2967 0.067 Uiso 1 1 calc R U . . .
H32B H 0.9937 0.1694 0.3423 0.067 Uiso 1 1 calc R U . . .
H32C H 1.0104 0.1344 0.3025 0.067 Uiso 1 1 calc R U . . .
C33 C 1.07736(15) 0.04420(11) 0.39180(9) 0.0223(6) Uani 1 1 d . . . . .
C34 C 1.11426(17) 0.08310(13) 0.41406(9) 0.0302(7) Uani 1 1 d . . . . .
H34 H 1.1613 0.0832 0.4146 0.036 Uiso 1 1 calc R U . . .
C35 C 1.0819(2) 0.12166(13) 0.43550(11) 0.0389(8) Uani 1 1 d . . . . .
H35 H 1.1068 0.1485 0.4504 0.047 Uiso 1 1 calc R U . . .
C36 C 1.0141(2) 0.12091(15) 0.43507(11) 0.0458(10) Uani 1 1 d . . . . .
H36 H 0.9923 0.1471 0.4501 0.055 Uiso 1 1 calc R U . . .
C37 C 0.97723(19) 0.08291(16) 0.41337(12) 0.0426(9) Uani 1 1 d . . . . .
H37 H 0.9303 0.0828 0.4136 0.051 Uiso 1 1 calc R U . . .
C38 C 1.00834(16) 0.04459(13) 0.39105(10) 0.0299(7) Uani 1 1 d . . . . .
H38 H 0.9828 0.0188 0.3754 0.036 Uiso 1 1 calc R U . . .
C39 C 0.68143(13) 0.26213(11) 0.15661(9) 0.0200(6) Uani 1 1 d . . . . .
C40 C 0.70164(14) 0.21286(12) 0.17114(9) 0.0234(6) Uani 1 1 d . . . . .
H40 H 0.7283 0.1917 0.1546 0.028 Uiso 1 1 calc R U . . .
C41 C 0.68285(16) 0.19444(13) 0.20989(10) 0.0301(7) Uani 1 1 d . . . . .
H41 H 0.6962 0.1606 0.2196 0.036 Uiso 1 1 calc R U . . .
C42 C 0.64501(16) 0.22539(14) 0.23401(10) 0.0328(7) Uani 1 1 d . . . . .
H42 H 0.6335 0.2131 0.2608 0.039 Uiso 1 1 calc R U . . .
C43 C 0.62351(15) 0.27419(13) 0.21981(9) 0.0287(7) Uani 1 1 d . . . . .
H43 H 0.5968 0.2950 0.2365 0.034 Uiso 1 1 calc R U . . .
C44 C 0.64116(14) 0.29248(12) 0.18096(9) 0.0243(6) Uani 1 1 d . . . . .
H44 H 0.6259 0.3257 0.1708 0.029 Uiso 1 1 calc R U . . .
C45 C 0.63986(13) 0.32088(10) 0.08385(8) 0.0157(5) Uani 1 1 d . . . . .
C46 C 0.56509(13) 0.24048(11) 0.07588(9) 0.0210(6) Uani 1 1 d . . . . .
H46A H 0.5845 0.2257 0.1031 0.025 Uiso 1 1 calc R U . . .
H46B H 0.5868 0.2232 0.0527 0.025 Uiso 1 1 calc R U . . .
C47 C 0.49164(14) 0.22809(11) 0.07085(9) 0.0201(6) Uani 1 1 d . . . . .
C48 C 0.45593(14) 0.22266(11) 0.10670(9) 0.0236(6) Uani 1 1 d . . . . .
C49 C 0.48627(16) 0.23110(13) 0.15179(10) 0.0300(7) Uani 1 1 d . . . . .
H49 H 0.5343 0.2393 0.1503 0.036 Uiso 1 1 calc R U . . .
C50 C 0.4820(2) 0.18145(16) 0.17868(12) 0.0494(10) Uani 1 1 d . . . . .
H50A H 0.4353 0.1717 0.1799 0.074 Uiso 1 1 calc R U . . .
H50B H 0.5022 0.1880 0.2075 0.074 Uiso 1 1 calc R U . . .
H50C H 0.5056 0.1529 0.1658 0.074 Uiso 1 1 calc R U . . .
C51 C 0.45485(19) 0.27730(15) 0.17252(11) 0.0423(9) Uani 1 1 d . . . . .
H51A H 0.4637 0.3094 0.1570 0.063 Uiso 1 1 calc R U . . .
H51B H 0.4736 0.2805 0.2021 0.063 Uiso 1 1 calc R U . . .
H51C H 0.4069 0.2719 0.1719 0.063 Uiso 1 1 calc R U . . .
C52 C 0.38861(15) 0.20981(12) 0.10076(9) 0.0261(6) Uani 1 1 d . . . . .
H52 H 0.3645 0.2055 0.1251 0.031 Uiso 1 1 calc R U . . .
C53 C 0.35598(14) 0.20321(12) 0.06097(10) 0.0244(6) Uani 1 1 d . . . . .
C54 C 0.39214(14) 0.20903(11) 0.02582(9) 0.0230(6) Uani 1 1 d . . . . .
H54 H 0.3701 0.2051 -0.0018 0.028 Uiso 1 1 calc R U . . .
C55 C 0.45987(14) 0.22056(11) 0.02973(9) 0.0225(6) Uani 1 1 d . . . . .
C56 C 0.49816(15) 0.22274(14) -0.00954(10) 0.0330(8) Uani 1 1 d . . . . .
H56 H 0.5335 0.2498 -0.0043 0.040 Uiso 1 1 calc R U . . .
C57 C 0.45571(19) 0.2387(2) -0.04982(11) 0.0538(12) Uani 1 1 d . . . . .
H57A H 0.4234 0.2110 -0.0576 0.081 Uiso 1 1 calc R U . . .
H57B H 0.4842 0.2439 -0.0730 0.081 Uiso 1 1 calc R U . . .
H57C H 0.4323 0.2713 -0.0446 0.081 Uiso 1 1 calc R U . . .
C58 C 0.53258(19) 0.17070(17) -0.01634(14) 0.0544(12) Uani 1 1 d . . . . .
H58A H 0.5598 0.1610 0.0096 0.082 Uiso 1 1 calc R U . . .
H58B H 0.5609 0.1741 -0.0399 0.082 Uiso 1 1 calc R U . . .
H58C H 0.4992 0.1435 -0.0232 0.082 Uiso 1 1 calc R U . . .
C59 C 0.28258(15) 0.19122(14) 0.05490(10) 0.0314(7) Uani 1 1 d . . . . .
H59 H 0.2715 0.1837 0.0240 0.038 Uiso 1 1 calc R U . . .
C60 C 0.24205(18) 0.23843(18) 0.06596(17) 0.0601(12) Uani 1 1 d . . . . .
H60A H 0.2525 0.2474 0.0960 0.090 Uiso 1 1 calc R U . . .
H60B H 0.1947 0.2303 0.0609 0.090 Uiso 1 1 calc R U . . .
H60C H 0.2528 0.2681 0.0481 0.090 Uiso 1 1 calc R U . . .
C61 C 0.26405(19) 0.14340(17) 0.07925(15) 0.0572(12) Uani 1 1 d . . . . .
H61A H 0.2881 0.1130 0.0696 0.086 Uiso 1 1 calc R U . . .
H61B H 0.2162 0.1373 0.0743 0.086 Uiso 1 1 calc R U . . .
H61C H 0.2758 0.1489 0.1097 0.086 Uiso 1 1 calc R U . . .
C62 C 0.53037(16) 0.42085(12) 0.03820(10) 0.0298(7) Uani 1 1 d . . . . .
H62A H 0.4864 0.4107 0.0253 0.045 Uiso 1 1 calc R U . . .
H62B H 0.5550 0.4384 0.0169 0.045 Uiso 1 1 calc R U . . .
H62C H 0.5254 0.4447 0.0620 0.045 Uiso 1 1 calc R U . . .
C63 C 0.63153(13) 0.37134(11) 0.06884(8) 0.0176(5) Uani 1 1 d . . . . .
C64 C 0.67909(14) 0.41363(11) 0.06263(9) 0.0211(6) Uani 1 1 d . . . . .
C65 C 0.71882(17) 0.40838(13) 0.02906(11) 0.0332(7) Uani 1 1 d . . . . .
H65 H 0.7144 0.3786 0.0110 0.040 Uiso 1 1 calc R U . . .
C66 C 0.7648(2) 0.44676(15) 0.02209(12) 0.0447(9) Uani 1 1 d . . . . .
H66 H 0.7919 0.4433 -0.0009 0.054 Uiso 1 1 calc R U . . .
C67 C 0.77164(19) 0.48986(15) 0.04825(12) 0.0440(9) Uani 1 1 d . . . . .
H67 H 0.8034 0.5161 0.0434 0.053 Uiso 1 1 calc R U . . .
C68 C 0.7322(2) 0.49490(15) 0.08161(13) 0.0517(11) Uani 1 1 d . . . . .
H68 H 0.7369 0.5246 0.0997 0.062 Uiso 1 1 calc R U . . .
C69 C 0.6862(2) 0.45691(14) 0.08880(11) 0.0417(9) Uani 1 1 d . . . . .
H69 H 0.6593 0.4605 0.1118 0.050 Uiso 1 1 calc R U . . .
C70 C 0.77078(14) 0.33674(11) 0.12444(9) 0.0234(6) Uani 1 1 d . . . . .
C71 C 0.76729(18) 0.36573(15) 0.16161(12) 0.0415(9) Uani 1 1 d . . . . .
H71 H 0.7316 0.3604 0.1788 0.050 Uiso 1 1 calc R U . . .
C72 C 0.8157(2) 0.40231(17) 0.17349(14) 0.0572(12) Uani 1 1 d . . . . .
H72 H 0.8125 0.4228 0.1984 0.069 Uiso 1 1 calc R U . . .
C73 C 0.8676(2) 0.40909(19) 0.14993(16) 0.0703(15) Uani 1 1 d . . . . .
H73 H 0.9016 0.4333 0.1589 0.084 Uiso 1 1 calc R U . . .
C74 C 0.8716(2) 0.3809(2) 0.11289(17) 0.0758(17) Uani 1 1 d . . . . .
H74 H 0.9075 0.3867 0.0960 0.091 Uiso 1 1 calc R U . . .
C75 C 0.82325(18) 0.34413(15) 0.10024(12) 0.0425(9) Uani 1 1 d . . . . .
H75 H 0.8265 0.3243 0.0751 0.051 Uiso 1 1 calc R U . . .
C0AA C 1.2015(5) 0.3113(3) 0.2220(3) 0.064(3) Uani 0.530(11) 1 d . . P C 1
H0AA H 1.2177 0.3370 0.2022 0.096 Uiso 0.530(11) 1 calc R U P C 1
H0AB H 1.2386 0.2984 0.2411 0.096 Uiso 0.530(11) 1 calc R U P C 1
H0AC H 1.1687 0.3279 0.2387 0.096 Uiso 0.530(11) 1 calc R U P C 1
C1AA C 1.2390(5) 0.2869(4) 0.1923(4) 0.060(4) Uani 0.470(11) 1 d . . P C 2
H1AA H 1.2640 0.2933 0.2198 0.091 Uiso 0.470(11) 1 calc R U P C 2
H1AB H 1.2369 0.3193 0.1756 0.091 Uiso 0.470(11) 1 calc R U P C 2
H1AC H 1.2612 0.2597 0.1770 0.091 Uiso 0.470(11) 1 calc R U 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
Ag1 Cl2 2.3634(10) . ?
Ag1 Ag2B 2.390(9) 2_755 ?
Ag1 Cl5 2.4233(8) . ?
Ag1 Cl1 2.8458(5) . ?
Ag1 Ag2A 3.2028(5) 2_755 ?
Ag1 Ag2A 3.3370(5) . ?
Ag2A P1 2.4291(7) . ?
Ag2A Cl3 2.5880(8) . ?
Ag2A Cl1 2.6459(8) . ?
Ag2A Cl5 2.7631(9) . ?
Ag2A Ag1 3.2028(5) 2_755 ?
Ag2B Ag1 2.390(9) 2_755 ?
Ag2B Cl3 2.477(5) . ?
Ag2B Cl1 2.632(4) . ?
Ag2B P1 2.701(6) . ?
Ag2B Cl2 2.727(8) 2_755 ?
Ag3 P2 2.4350(7) . ?
Ag3 Cl8 2.5102(8) . ?
Ag3 Cl6 2.5253(7) 7_655 ?
Ag3 Cl6 2.7769(7) . ?
Cl1 Ag2B 2.632(4) 2_755 ?
Cl1 Ag2A 2.6458(8) 2_755 ?
Cl1 Ag1 2.8457(5) 2_755 ?
Cl2 Ag2B 2.728(8) 2_755 ?
Cl3 Ag2B 2.477(5) 2_755 ?
Cl3 Ag2A 2.5880(8) 2_755 ?
P1 C1 1.822(3) . ?
P1 C33 1.824(3) . ?
P1 C7 1.834(3) . ?
Cl6 Ag3 2.5253(7) 7_655 ?
P2 C39 1.817(3) . ?
P2 C45 1.826(3) . ?
P2 C70 1.826(3) . ?
N1 N2 1.311(3) . ?
N1 C7 1.365(4) . ?
N1 C16 1.490(4) . ?
N2 N3 1.318(3) . ?
N3 C9 1.362(4) . ?
N3 C8 1.466(4) . ?
N4 N5 1.327(3) . ?
N4 C45 1.366(3) . ?
N4 C46 1.489(4) . ?
N5 N6 1.314(3) . ?
N6 C63 1.362(3) . ?
N6 C62 1.462(4) . ?
C1 C2 1.385(4) . ?
C1 C6 1.396(4) . ?
C2 C3 1.395(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.377(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.474(4) . ?
C10 C11 1.389(4) . ?
C10 C15 1.390(4) . ?
C11 C12 1.393(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.508(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.396(5) . ?
C17 C26 1.406(4) . ?
C18 C19 1.396(4) . ?
C18 C30 1.521(4) . ?
C19 C20 1.396(5) . ?
C19 H19 0.9500 . ?
C20 C25 1.377(5) . ?
C20 C21 1.528(5) . ?
C21 C0AA 1.379(9) . ?
C21 C1AA 1.449(10) . ?
C21 C24 1.473(6) . ?
C21 H21 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.389(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.515(5) . ?
C27 C28 1.527(6) . ?
C27 C29 1.533(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.525(5) . ?
C30 C32 1.529(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.395(4) . ?
C33 C34 1.396(4) . ?
C34 C35 1.390(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.389(4) . ?
C39 C44 1.401(4) . ?
C40 C41 1.393(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C63 1.379(4) . ?
C46 C47 1.515(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.401(4) . ?
C47 C55 1.411(4) . ?
C48 C52 1.399(4) . ?
C48 C49 1.516(4) . ?
C49 C51 1.516(5) . ?
C49 C50 1.533(5) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.378(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(4) . ?
C53 C59 1.513(4) . ?
C54 C55 1.397(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.518(4) . ?
C56 C58 1.525(5) . ?
C56 C57 1.527(5) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C61 1.508(5) . ?
C59 C60 1.516(5) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.471(4) . ?
C64 C69 1.380(4) . ?
C64 C65 1.390(4) . ?
C65 C66 1.383(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.376(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.381(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.378(5) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C75 1.373(5) . ?
C70 C71 1.394(4) . ?
C71 C72 1.383(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.349(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.381(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.391(5) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ag1 Ag2B 70.03(12) . 2_755 ?
Cl2 Ag1 Cl5 158.59(4) . . ?
Ag2B Ag1 Cl5 129.89(11) 2_755 . ?
Cl2 Ag1 Cl1 115.06(3) . . ?
Ag2B Ag1 Cl1 59.59(14) 2_755 . ?
Cl5 Ag1 Cl1 85.13(2) . . ?
Cl2 Ag1 Ag2A 75.98(3) . 2_755 ?
Cl5 Ag1 Ag2A 124.72(2) . 2_755 ?
Cl1 Ag1 Ag2A 51.467(14) . 2_755 ?
Cl2 Ag1 Ag2A 144.18(3) . . ?
Cl5 Ag1 Ag2A 54.58(2) . . ?
Cl1 Ag1 Ag2A 49.901(15) . . ?
Ag2A Ag1 Ag2A 70.530(10) 2_755 . ?
P1 Ag2A Cl3 113.97(3) . . ?
P1 Ag2A Cl1 156.51(3) . . ?
Cl3 Ag2A Cl1 87.58(3) . . ?
P1 Ag2A Cl5 97.71(3) . . ?
Cl3 Ag2A Cl5 109.41(2) . . ?
Cl1 Ag2A Cl5 82.79(2) . . ?
P1 Ag2A Ag1 117.38(2) . 2_755 ?
Cl3 Ag2A Ag1 74.814(15) . 2_755 ?
Cl1 Ag2A Ag1 57.283(10) . 2_755 ?
Cl5 Ag2A Ag1 139.941(19) . 2_755 ?
P1 Ag2A Ag1 137.96(3) . . ?
Cl3 Ag2A Ag1 72.410(14) . . ?
Cl1 Ag2A Ag1 55.360(10) . . ?
Cl5 Ag2A Ag1 45.619(18) . . ?
Ag1 Ag2A Ag1 104.510(10) 2_755 . ?
Ag1 Ag2B Cl3 93.7(2) 2_755 . ?
Ag1 Ag2B Cl1 68.85(15) 2_755 . ?
Cl3 Ag2B Cl1 90.27(14) . . ?
Ag1 Ag2B P1 143.0(3) 2_755 . ?
Cl3 Ag2B P1 108.6(2) . . ?
Cl1 Ag2B P1 137.4(3) . . ?
Ag1 Ag2B Cl2 54.53(19) 2_755 2_755 ?
Cl3 Ag2B Cl2 126.9(3) . 2_755 ?
Cl1 Ag2B Cl2 110.5(2) . 2_755 ?
P1 Ag2B Cl2 88.57(13) . 2_755 ?
P2 Ag3 Cl8 112.20(3) . . ?
P2 Ag3 Cl6 122.56(3) . 7_655 ?
Cl8 Ag3 Cl6 117.83(3) . 7_655 ?
P2 Ag3 Cl6 94.60(2) . . ?
Cl8 Ag3 Cl6 114.32(3) . . ?
Cl6 Ag3 Cl6 89.36(2) 7_655 . ?
Ag2B Cl1 Ag2B 86.3(2) 2_755 . ?
Ag2A Cl1 Ag2A 91.10(3) 2_755 . ?
Ag2B Cl1 Ag1 90.71(18) 2_755 2_755 ?
Ag2B Cl1 Ag1 51.6(2) . 2_755 ?
Ag2A Cl1 Ag1 74.74(2) 2_755 2_755 ?
Ag2A Cl1 Ag1 71.25(2) . 2_755 ?
Ag2B Cl1 Ag1 51.6(2) 2_755 . ?
Ag2B Cl1 Ag1 90.71(18) . . ?
Ag2A Cl1 Ag1 71.25(2) 2_755 . ?
Ag2A Cl1 Ag1 74.74(2) . . ?
Ag1 Cl1 Ag1 130.66(4) 2_755 . ?
Ag1 Cl2 Ag2B 55.44(14) . 2_755 ?
Ag2B Cl3 Ag2B 93.2(2) . 2_755 ?
Ag2A Cl3 Ag2A 93.74(4) 2_755 . ?
C1 P1 C33 102.80(13) . . ?
C1 P1 C7 106.13(13) . . ?
C33 P1 C7 100.83(13) . . ?
C1 P1 Ag2A 113.62(10) . . ?
C33 P1 Ag2A 114.57(10) . . ?
C7 P1 Ag2A 117.17(9) . . ?
C1 P1 Ag2B 120.43(15) . . ?
C33 P1 Ag2B 125.06(15) . . ?
C7 P1 Ag2B 98.1(2) . . ?
Ag1 Cl5 Ag2A 79.80(2) . . ?
Ag3 Cl6 Ag3 90.64(2) 7_655 . ?
C39 P2 C45 101.04(12) . . ?
C39 P2 C70 104.08(13) . . ?
C45 P2 C70 103.70(13) . . ?
C39 P2 Ag3 119.23(10) . . ?
C45 P2 Ag3 105.95(8) . . ?
C70 P2 Ag3 120.15(10) . . ?
N2 N1 C7 113.1(2) . . ?
N2 N1 C16 119.6(2) . . ?
C7 N1 C16 126.8(2) . . ?
N1 N2 N3 104.2(2) . . ?
N2 N3 C9 113.0(2) . . ?
N2 N3 C8 117.8(2) . . ?
C9 N3 C8 129.0(3) . . ?
N5 N4 C45 112.8(2) . . ?
N5 N4 C46 119.2(2) . . ?
C45 N4 C46 126.6(2) . . ?
N6 N5 N4 103.9(2) . . ?
N5 N6 C63 113.5(2) . . ?
N5 N6 C62 119.3(2) . . ?
C63 N6 C62 127.0(2) . . ?
C2 C1 C6 119.5(3) . . ?
C2 C1 P1 116.7(2) . . ?
C6 C1 P1 123.4(2) . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
N1 C7 C9 104.9(2) . . ?
N1 C7 P1 119.6(2) . . ?
C9 C7 P1 135.5(2) . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C7 104.8(2) . . ?
N3 C9 C10 122.8(2) . . ?
C7 C9 C10 132.4(3) . . ?
C11 C10 C15 120.4(3) . . ?
C11 C10 C9 119.7(3) . . ?
C15 C10 C9 119.9(3) . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C10 C15 H15 120.5 . . ?
N1 C16 C17 114.1(2) . . ?
N1 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N1 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C26 120.7(3) . . ?
C18 C17 C16 119.9(3) . . ?
C26 C17 C16 119.3(3) . . ?
C17 C18 C19 118.8(3) . . ?
C17 C18 C30 121.8(3) . . ?
C19 C18 C30 119.3(3) . . ?
C18 C19 C20 121.6(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C25 C20 C19 118.0(3) . . ?
C25 C20 C21 122.2(4) . . ?
C19 C20 C21 119.8(4) . . ?
C0AA C21 C24 126.4(5) . . ?
C1AA C21 C24 117.0(5) . . ?
C0AA C21 C20 115.0(5) . . ?
C1AA C21 C20 117.1(5) . . ?
C24 C21 C20 112.2(4) . . ?
C0AA C21 H21 98.4 . . ?
C24 C21 H21 98.4 . . ?
C20 C21 H21 98.4 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C26 122.8(3) . . ?
C20 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C17 118.1(3) . . ?
C25 C26 C27 119.7(3) . . ?
C17 C26 C27 122.2(3) . . ?
C26 C27 C28 113.1(3) . . ?
C26 C27 C29 109.4(3) . . ?
C28 C27 C29 111.0(3) . . ?
C26 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C30 C31 114.1(3) . . ?
C18 C30 C32 110.3(3) . . ?
C31 C30 C32 110.8(3) . . ?
C18 C30 H30 107.1 . . ?
C31 C30 H30 107.1 . . ?
C32 C30 H30 107.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 119.7(3) . . ?
C38 C33 P1 117.1(2) . . ?
C34 C33 P1 123.2(2) . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 120.1(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 119.6(3) . . ?
C37 C38 H38 120.2 . . ?
C33 C38 H38 120.2 . . ?
C40 C39 C44 119.3(3) . . ?
C40 C39 P2 117.6(2) . . ?
C44 C39 P2 123.1(2) . . ?
C39 C40 C41 120.1(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.9(3) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C39 120.3(3) . . ?
C43 C44 H44 119.9 . . ?
C39 C44 H44 119.9 . . ?
N4 C45 C63 104.9(2) . . ?
N4 C45 P2 122.3(2) . . ?
C63 C45 P2 132.7(2) . . ?
N4 C46 C47 113.3(2) . . ?
N4 C46 H46A 108.9 . . ?
C47 C46 H46A 108.9 . . ?
N4 C46 H46B 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C55 120.2(3) . . ?
C48 C47 C46 120.4(3) . . ?
C55 C47 C46 119.4(2) . . ?
C52 C48 C47 118.6(3) . . ?
C52 C48 C49 118.1(3) . . ?
C47 C48 C49 123.3(3) . . ?
C51 C49 C48 111.4(3) . . ?
C51 C49 C50 111.1(3) . . ?
C48 C49 C50 111.4(3) . . ?
C51 C49 H49 107.6 . . ?
C48 C49 H49 107.6 . . ?
C50 C49 H49 107.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C48 122.4(3) . . ?
C53 C52 H52 118.8 . . ?
C48 C52 H52 118.8 . . ?
C52 C53 C54 118.1(3) . . ?
C52 C53 C59 121.9(3) . . ?
C54 C53 C59 120.0(3) . . ?
C53 C54 C55 122.2(3) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C47 118.4(3) . . ?
C54 C55 C56 120.1(3) . . ?
C47 C55 C56 121.4(3) . . ?
C55 C56 C58 110.7(3) . . ?
C55 C56 C57 113.5(3) . . ?
C58 C56 C57 110.3(3) . . ?
C55 C56 H56 107.3 . . ?
C58 C56 H56 107.3 . . ?
C57 C56 H56 107.3 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C59 C53 112.6(3) . . ?
C61 C59 C60 111.4(3) . . ?
C53 C59 C60 110.8(3) . . ?
C61 C59 H59 107.3 . . ?
C53 C59 H59 107.3 . . ?
C60 C59 H59 107.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N6 C63 C45 104.8(2) . . ?
N6 C63 C64 122.5(2) . . ?
C45 C63 C64 132.1(3) . . ?
C69 C64 C65 119.7(3) . . ?
C69 C64 C63 123.0(3) . . ?
C65 C64 C63 117.3(3) . . ?
C66 C65 C64 119.6(3) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C67 C66 C65 120.4(3) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 C67 C68 119.8(3) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C69 C68 C67 120.2(3) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C64 120.2(3) . . ?
C68 C69 H69 119.9 . . ?
C64 C69 H69 119.9 . . ?
C75 C70 C71 119.5(3) . . ?
C75 C70 P2 116.8(2) . . ?
C71 C70 P2 123.5(2) . . ?
C72 C71 C70 120.1(3) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C73 C72 C71 120.3(4) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 120.3(4) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C73 C74 C75 120.3(4) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C70 C75 C74 119.5(3) . . ?
C70 C75 H75 120.3 . . ?
C74 C75 H75 120.3 . . ?
C21 C0AA H0AA 109.5 . . ?
C21 C0AA H0AB 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
C21 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C21 C1AA H1AA 109.5 . . ?
C21 C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
C21 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 N2 N3 0.7(3) . . . . ?
C16 N1 N2 N3 -172.1(2) . . . . ?
N1 N2 N3 C9 -0.5(3) . . . . ?
N1 N2 N3 C8 -177.4(3) . . . . ?
C45 N4 N5 N6 0.4(3) . . . . ?
C46 N4 N5 N6 -167.4(2) . . . . ?
N4 N5 N6 C63 0.8(3) . . . . ?
N4 N5 N6 C62 -174.4(2) . . . . ?
C33 P1 C1 C2 136.4(2) . . . . ?
C7 P1 C1 C2 -118.2(2) . . . . ?
Ag2A P1 C1 C2 12.0(3) . . . . ?
Ag2B P1 C1 C2 -8.3(3) . . . . ?
C33 P1 C1 C6 -36.8(3) . . . . ?
C7 P1 C1 C6 68.6(3) . . . . ?
Ag2A P1 C1 C6 -161.2(2) . . . . ?
Ag2B P1 C1 C6 178.4(3) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
P1 C1 C2 C3 -173.8(2) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C4 C5 C6 C1 -1.9(5) . . . . ?
C2 C1 C6 C5 1.4(5) . . . . ?
P1 C1 C6 C5 174.5(2) . . . . ?
N2 N1 C7 C9 -0.5(3) . . . . ?
C16 N1 C7 C9 171.6(3) . . . . ?
N2 N1 C7 P1 -179.28(19) . . . . ?
C16 N1 C7 P1 -7.2(4) . . . . ?
C1 P1 C7 N1 -176.5(2) . . . . ?
C33 P1 C7 N1 -69.7(2) . . . . ?
Ag2A P1 C7 N1 55.3(2) . . . . ?
Ag2B P1 C7 N1 58.5(2) . . . . ?
C1 P1 C7 C9 5.2(3) . . . . ?
C33 P1 C7 C9 112.0(3) . . . . ?
Ag2A P1 C7 C9 -122.9(3) . . . . ?
Ag2B P1 C7 C9 -119.8(3) . . . . ?
N2 N3 C9 C7 0.2(3) . . . . ?
C8 N3 C9 C7 176.7(3) . . . . ?
N2 N3 C9 C10 178.5(3) . . . . ?
C8 N3 C9 C10 -5.0(5) . . . . ?
N1 C7 C9 N3 0.2(3) . . . . ?
P1 C7 C9 N3 178.6(2) . . . . ?
N1 C7 C9 C10 -177.9(3) . . . . ?
P1 C7 C9 C10 0.6(5) . . . . ?
N3 C9 C10 C11 60.9(4) . . . . ?
C7 C9 C10 C11 -121.4(4) . . . . ?
N3 C9 C10 C15 -119.1(3) . . . . ?
C7 C9 C10 C15 58.6(5) . . . . ?
C15 C10 C11 C12 -1.7(5) . . . . ?
C9 C10 C11 C12 178.3(3) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C11 C12 C13 C14 1.1(6) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C10 -1.0(5) . . . . ?
C11 C10 C15 C14 2.1(5) . . . . ?
C9 C10 C15 C14 -177.9(3) . . . . ?
N2 N1 C16 C17 -18.7(4) . . . . ?
C7 N1 C16 C17 169.7(3) . . . . ?
N1 C16 C17 C18 -99.1(3) . . . . ?
N1 C16 C17 C26 84.3(3) . . . . ?
C26 C17 C18 C19 0.4(4) . . . . ?
C16 C17 C18 C19 -176.1(3) . . . . ?
C26 C17 C18 C30 176.7(3) . . . . ?
C16 C17 C18 C30 0.2(4) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C30 C18 C19 C20 -176.7(3) . . . . ?
C18 C19 C20 C25 0.5(5) . . . . ?
C18 C19 C20 C21 178.2(3) . . . . ?
C25 C20 C21 C0AA -130.0(7) . . . . ?
C19 C20 C21 C0AA 52.3(8) . . . . ?
C25 C20 C21 C1AA -63.2(8) . . . . ?
C19 C20 C21 C1AA 119.1(7) . . . . ?
C25 C20 C21 C24 76.2(6) . . . . ?
C19 C20 C21 C24 -101.5(5) . . . . ?
C19 C20 C25 C26 -0.8(5) . . . . ?
C21 C20 C25 C26 -178.5(4) . . . . ?
C20 C25 C26 C17 0.8(5) . . . . ?
C20 C25 C26 C27 178.7(3) . . . . ?
C18 C17 C26 C25 -0.7(4) . . . . ?
C16 C17 C26 C25 175.9(3) . . . . ?
C18 C17 C26 C27 -178.4(3) . . . . ?
C16 C17 C26 C27 -1.9(4) . . . . ?
C25 C26 C27 C28 51.5(4) . . . . ?
C17 C26 C27 C28 -130.8(3) . . . . ?
C25 C26 C27 C29 -72.8(4) . . . . ?
C17 C26 C27 C29 104.9(4) . . . . ?
C17 C18 C30 C31 150.3(3) . . . . ?
C19 C18 C30 C31 -33.4(4) . . . . ?
C17 C18 C30 C32 -84.3(4) . . . . ?
C19 C18 C30 C32 91.9(4) . . . . ?
C1 P1 C33 C38 -95.3(2) . . . . ?
C7 P1 C33 C38 155.2(2) . . . . ?
Ag2A P1 C33 C38 28.4(3) . . . . ?
Ag2B P1 C33 C38 47.2(3) . . . . ?
C1 P1 C33 C34 82.8(3) . . . . ?
C7 P1 C33 C34 -26.7(3) . . . . ?
Ag2A P1 C33 C34 -153.5(2) . . . . ?
Ag2B P1 C33 C34 -134.7(3) . . . . ?
C38 C33 C34 C35 0.4(4) . . . . ?
P1 C33 C34 C35 -177.6(2) . . . . ?
C33 C34 C35 C36 0.8(5) . . . . ?
C34 C35 C36 C37 -0.7(5) . . . . ?
C35 C36 C37 C38 -0.5(6) . . . . ?
C36 C37 C38 C33 1.7(5) . . . . ?
C34 C33 C38 C37 -1.7(5) . . . . ?
P1 C33 C38 C37 176.5(3) . . . . ?
C45 P2 C39 C40 143.8(2) . . . . ?
C70 P2 C39 C40 -108.9(2) . . . . ?
Ag3 P2 C39 C40 28.3(3) . . . . ?
C45 P2 C39 C44 -38.9(3) . . . . ?
C70 P2 C39 C44 68.4(3) . . . . ?
Ag3 P2 C39 C44 -154.3(2) . . . . ?
C44 C39 C40 C41 -1.1(4) . . . . ?
P2 C39 C40 C41 176.3(2) . . . . ?
C39 C40 C41 C42 -0.9(5) . . . . ?
C40 C41 C42 C43 1.9(5) . . . . ?
C41 C42 C43 C44 -0.9(5) . . . . ?
C42 C43 C44 C39 -1.1(5) . . . . ?
C40 C39 C44 C43 2.1(4) . . . . ?
P2 C39 C44 C43 -175.2(2) . . . . ?
N5 N4 C45 C63 -1.4(3) . . . . ?
C46 N4 C45 C63 165.4(2) . . . . ?
N5 N4 C45 P2 -177.92(18) . . . . ?
C46 N4 C45 P2 -11.2(4) . . . . ?
C39 P2 C45 N4 -58.4(2) . . . . ?
C70 P2 C45 N4 -166.0(2) . . . . ?
Ag3 P2 C45 N4 66.6(2) . . . . ?
C39 P2 C45 C63 126.2(3) . . . . ?
C70 P2 C45 C63 18.5(3) . . . . ?
Ag3 P2 C45 C63 -108.9(2) . . . . ?
N5 N4 C46 C47 -22.3(3) . . . . ?
C45 N4 C46 C47 171.7(2) . . . . ?
N4 C46 C47 C48 -91.8(3) . . . . ?
N4 C46 C47 C55 90.0(3) . . . . ?
C55 C47 C48 C52 -0.1(4) . . . . ?
C46 C47 C48 C52 -178.3(3) . . . . ?
C55 C47 C48 C49 -178.8(3) . . . . ?
C46 C47 C48 C49 3.0(4) . . . . ?
C52 C48 C49 C51 -63.2(4) . . . . ?
C47 C48 C49 C51 115.6(3) . . . . ?
C52 C48 C49 C50 61.5(4) . . . . ?
C47 C48 C49 C50 -119.8(3) . . . . ?
C47 C48 C52 C53 -1.2(5) . . . . ?
C49 C48 C52 C53 177.6(3) . . . . ?
C48 C52 C53 C54 0.8(5) . . . . ?
C48 C52 C53 C59 -177.8(3) . . . . ?
C52 C53 C54 C55 0.8(5) . . . . ?
C59 C53 C54 C55 179.4(3) . . . . ?
C53 C54 C55 C47 -2.0(4) . . . . ?
C53 C54 C55 C56 175.7(3) . . . . ?
C48 C47 C55 C54 1.7(4) . . . . ?
C46 C47 C55 C54 179.8(3) . . . . ?
C48 C47 C55 C56 -176.0(3) . . . . ?
C46 C47 C55 C56 2.1(4) . . . . ?
C54 C55 C56 C58 -95.9(4) . . . . ?
C47 C55 C56 C58 81.8(4) . . . . ?
C54 C55 C56 C57 28.8(4) . . . . ?
C47 C55 C56 C57 -153.6(3) . . . . ?
C52 C53 C59 C61 -55.2(4) . . . . ?
C54 C53 C59 C61 126.3(4) . . . . ?
C52 C53 C59 C60 70.3(4) . . . . ?
C54 C53 C59 C60 -108.3(4) . . . . ?
N5 N6 C63 C45 -1.6(3) . . . . ?
C62 N6 C63 C45 173.1(3) . . . . ?
N5 N6 C63 C64 170.6(2) . . . . ?
C62 N6 C63 C64 -14.7(4) . . . . ?
N4 C45 C63 N6 1.7(3) . . . . ?
P2 C45 C63 N6 177.7(2) . . . . ?
N4 C45 C63 C64 -169.4(3) . . . . ?
P2 C45 C63 C64 6.6(5) . . . . ?
N6 C63 C64 C69 83.8(4) . . . . ?
C45 C63 C64 C69 -106.3(4) . . . . ?
N6 C63 C64 C65 -97.2(3) . . . . ?
C45 C63 C64 C65 72.6(4) . . . . ?
C69 C64 C65 C66 -0.4(5) . . . . ?
C63 C64 C65 C66 -179.4(3) . . . . ?
C64 C65 C66 C67 0.3(6) . . . . ?
C65 C66 C67 C68 -0.1(7) . . . . ?
C66 C67 C68 C69 0.1(7) . . . . ?
C67 C68 C69 C64 -0.1(7) . . . . ?
C65 C64 C69 C68 0.3(6) . . . . ?
C63 C64 C69 C68 179.2(4) . . . . ?
C39 P2 C70 C75 149.5(3) . . . . ?
C45 P2 C70 C75 -105.2(3) . . . . ?
Ag3 P2 C70 C75 12.8(3) . . . . ?
C39 P2 C70 C71 -26.0(3) . . . . ?
C45 P2 C70 C71 79.3(3) . . . . ?
Ag3 P2 C70 C71 -162.7(3) . . . . ?
C75 C70 C71 C72 1.2(6) . . . . ?
P2 C70 C71 C72 176.6(3) . . . . ?
C70 C71 C72 C73 -1.9(7) . . . . ?
C71 C72 C73 C74 2.4(8) . . . . ?
C72 C73 C74 C75 -2.0(9) . . . . ?
C71 C70 C75 C74 -0.9(6) . . . . ?
P2 C70 C75 C74 -176.6(4) . . . . ?
C73 C74 C75 C70 1.3(8) . . . . ?

_refine_diff_density_max         1.152
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.082



