# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_SGAK7
_database_code_depnum_ccdc_archive 'CCDC 1906804'
loop_
_audit_author_name
_audit_author_address
'Dr. Sanjib Karmakar '
;gauhati university 
India
;
_audit_update_record             
;
2020-02-29 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C96 H84 N9 P6 Pd3) + 3(C3 H7 N O) + 3(C O3 F3 S) + (H2 O)'
_chemical_formula_sum            'C108 H107 F9 N12 O13 P6 Pd3 S3'
_chemical_formula_weight         2553.25

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.9213(14)
_cell_length_b                   28.264(2)
_cell_length_c                   29.056(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.555(5)
_cell_angle_gamma                90
_cell_volume                     11960.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      24.8

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             5200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.654
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92748
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             23457
_reflns_number_gt                14848
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'

_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)+(0.0946P)²+49.7221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23457
_refine_ls_number_parameters     1566
_refine_ls_number_restraints     1819
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2284
_refine_ls_wR_factor_gt          0.1983
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2749(6) 0.8708(3) 0.7168(3) 0.055(2) Uani 1 1 d . . . . .
C2 C -0.2089(7) 0.8435(3) 0.7450(4) 0.061(3) Uani 1 1 d . . . . .
H2 H -0.149058 0.854759 0.754262 0.073 Uiso 1 1 calc R U . . .
C3 C -0.2311(8) 0.7997(4) 0.7597(4) 0.074(3) Uani 1 1 d . . . . .
H3 H -0.187388 0.781542 0.779841 0.088 Uiso 1 1 calc R U . . .
C4 C -0.3205(10) 0.7829(4) 0.7437(5) 0.084(4) Uani 1 1 d . . . . .
H4 H -0.335582 0.752931 0.752927 0.101 Uiso 1 1 calc R U . . .
C5 C -0.3846(8) 0.8085(5) 0.7155(5) 0.080(4) Uani 1 1 d . . . . .
H5 H -0.443740 0.796601 0.705400 0.097 Uiso 1 1 calc R U . . .
C6 C -0.3631(7) 0.8527(4) 0.7016(4) 0.068(3) Uani 1 1 d . . . . .
H6 H -0.407731 0.870645 0.681780 0.081 Uiso 1 1 calc R U . . .
C7 C -0.2559(8) 0.9291(5) 0.6370(4) 0.080(2) Uani 1 1 d . U . . .
C8 C -0.2589(9) 0.8868(5) 0.6129(4) 0.094(3) Uani 1 1 d . U . . .
H8 H -0.258915 0.858358 0.629106 0.113 Uiso 1 1 calc R U . . .
C9 C -0.2621(10) 0.8863(6) 0.5649(4) 0.102(3) Uani 1 1 d . U . . .
H9 H -0.268539 0.857971 0.548203 0.123 Uiso 1 1 calc R U . . .
C10 C -0.2555(10) 0.9285(6) 0.5423(5) 0.104(3) Uani 1 1 d . U . . .
H10 H -0.253055 0.928510 0.510615 0.125 Uiso 1 1 calc R U . . .
C11 C -0.2524(10) 0.9707(6) 0.5663(4) 0.104(3) Uani 1 1 d . U . . .
H11 H -0.251990 0.999366 0.550721 0.124 Uiso 1 1 calc R U . . .
C12 C -0.2500(9) 0.9694(5) 0.6140(4) 0.096(3) Uani 1 1 d . U . . .
H12 H -0.244145 0.997733 0.630731 0.115 Uiso 1 1 calc R U . . .
C13 C -0.3352(6) 0.9687(4) 0.7136(3) 0.060(3) Uani 1 1 d . . . . .
H13A H -0.330059 1.000050 0.700898 0.072 Uiso 1 1 calc R U . . .
H13B H -0.395926 0.956367 0.700028 0.072 Uiso 1 1 calc R U . . .
C14 C -0.3200(6) 0.9708(3) 0.7676(3) 0.049(2) Uani 1 1 d . . . . .
H14A H -0.336574 0.940711 0.779525 0.059 Uiso 1 1 calc R U . . .
H14B H -0.358421 0.995187 0.776631 0.059 Uiso 1 1 calc R U . . .
C15 C -0.1701(5) 0.9570(3) 0.8504(3) 0.0424(19) Uani 1 1 d . . . . .
C16 C -0.1936(8) 0.9776(4) 0.8894(3) 0.068(3) Uani 1 1 d . . . . .
H16 H -0.222479 1.006919 0.886527 0.082 Uiso 1 1 calc R U . . .
C17 C -0.1750(9) 0.9556(4) 0.9315(4) 0.080(3) Uani 1 1 d . . . . .
H17 H -0.190834 0.970077 0.957348 0.097 Uiso 1 1 calc R U . . .
C18 C -0.1336(9) 0.9126(4) 0.9367(4) 0.081(3) Uani 1 1 d . . . . .
H18 H -0.118781 0.898350 0.966286 0.098 Uiso 1 1 calc R U . . .
C19 C -0.1132(8) 0.8899(4) 0.8977(4) 0.075(3) Uani 1 1 d . . . . .
H19 H -0.087799 0.859702 0.900640 0.090 Uiso 1 1 calc R U . . .
C20 C -0.1309(7) 0.9121(3) 0.8556(3) 0.056(2) Uani 1 1 d . . . . .
H20 H -0.116531 0.897204 0.829567 0.067 Uiso 1 1 calc R U . . .
C21 C -0.1857(6) 1.0472(3) 0.8032(3) 0.049(2) Uani 1 1 d . . . . .
C22 C -0.2580(8) 1.0779(4) 0.7878(5) 0.086(4) Uani 1 1 d . . . . .
H22 H -0.314604 1.066618 0.771544 0.103 Uiso 1 1 calc R U . . .
C23 C -0.2447(10) 1.1264(4) 0.7973(6) 0.108(5) Uani 1 1 d . . . . .
H23 H -0.293256 1.147344 0.787438 0.129 Uiso 1 1 calc R U . . .
C24 C -0.1619(10) 1.1433(4) 0.8205(4) 0.080(3) Uani 1 1 d . . . . .
H24 H -0.154050 1.175525 0.826510 0.096 Uiso 1 1 calc R U . . .
C25 C -0.0893(8) 1.1126(4) 0.8353(3) 0.065(3) Uani 1 1 d . . . . .
H25 H -0.032122 1.123927 0.850679 0.078 Uiso 1 1 calc R U . . .
C26 C -0.1027(6) 1.0647(3) 0.8268(3) 0.055(2) Uani 1 1 d . . . . .
H26 H -0.054330 1.043893 0.837340 0.066 Uiso 1 1 calc R U . . .
C27 C 0.2226(7) 1.0054(3) 0.9408(3) 0.050(2) Uani 1 1 d . . . . .
C28 C 0.2878(8) 1.0420(3) 0.9459(4) 0.071(3) Uani 1 1 d . . . . .
H28 H 0.350019 1.035067 0.950055 0.085 Uiso 1 1 calc R U . . .
C29 C 0.2579(12) 1.0883(4) 0.9444(5) 0.097(4) Uani 1 1 d . . . . .
H29 H 0.300185 1.112973 0.948432 0.117 Uiso 1 1 calc R U . . .
C30 C 0.1659(14) 1.0980(4) 0.9372(4) 0.103(5) Uani 1 1 d . . . . .
H30 H 0.146754 1.129375 0.935923 0.123 Uiso 1 1 calc R U . . .
C31 C 0.1015(10) 1.0629(5) 0.9317(4) 0.091(4) Uani 1 1 d . . . . .
H31 H 0.039458 1.070360 0.926672 0.109 Uiso 1 1 calc R U . . .
C32 C 0.1303(8) 1.0153(4) 0.9338(3) 0.065(3) Uani 1 1 d . . . . .
H32 H 0.087521 0.990928 0.930425 0.078 Uiso 1 1 calc R U . . .
C33 C 0.1966(5) 0.9130(3) 0.9770(3) 0.0399(18) Uani 1 1 d . . . . .
C34 C 0.2166(7) 0.9217(3) 1.0247(3) 0.052(2) Uani 1 1 d . . . . .
H34 H 0.260478 0.944244 1.037396 0.063 Uiso 1 1 calc R U . . .
C35 C 0.1714(8) 0.8969(4) 1.0536(4) 0.071(3) Uani 1 1 d . . . . .
H35 H 0.186553 0.902184 1.085924 0.085 Uiso 1 1 calc R U . . .
C36 C 0.1046(7) 0.8647(4) 1.0357(4) 0.066(3) Uani 1 1 d . . . . .
H36 H 0.073324 0.848850 1.055427 0.079 Uiso 1 1 calc R U . . .
C37 C 0.0850(7) 0.8563(3) 0.9892(4) 0.063(3) Uani 1 1 d . . . . .
H37 H 0.040077 0.834149 0.976923 0.076 Uiso 1 1 calc R U . . .
C38 C 0.1295(6) 0.8797(3) 0.9590(3) 0.055(2) Uani 1 1 d . . . . .
H38 H 0.114802 0.873191 0.926831 0.066 Uiso 1 1 calc R U . . .
C39 C 0.4026(6) 0.8860(3) 0.9678(3) 0.047(2) Uani 1 1 d . . . . .
H39A H 0.373865 0.868336 0.989293 0.057 Uiso 1 1 calc R U . . .
H39B H 0.468546 0.881655 0.977278 0.057 Uiso 1 1 calc R U . . .
C40 C 0.3790(5) 0.9385(3) 0.9696(3) 0.0420(19) Uani 1 1 d . . . . .
H40A H 0.417577 0.957246 0.953680 0.050 Uiso 1 1 calc R U . . .
H40B H 0.388297 0.949148 1.002022 0.050 Uiso 1 1 calc R U . . .
C41 C 0.3254(6) 0.8038(3) 0.9108(3) 0.047(2) Uani 1 1 d . . . . .
C42 C 0.3832(8) 0.7726(3) 0.9381(3) 0.068(3) Uani 1 1 d . . . . .
H42 H 0.440204 0.782672 0.954990 0.081 Uiso 1 1 calc R U . . .
C43 C 0.3567(13) 0.7254(5) 0.9408(5) 0.100(5) Uani 1 1 d . . . . .
H43 H 0.396145 0.703897 0.959235 0.120 Uiso 1 1 calc R U . . .
C44 C 0.2749(14) 0.7115(4) 0.9168(6) 0.103(5) Uani 1 1 d . . . . .
H44 H 0.257094 0.680168 0.919065 0.124 Uiso 1 1 calc R U . . .
C45 C 0.2149(10) 0.7428(4) 0.8881(5) 0.088(4) Uani 1 1 d . . . . .
H45 H 0.158268 0.732334 0.871109 0.105 Uiso 1 1 calc R U . . .
C46 C 0.2399(7) 0.7887(3) 0.8854(4) 0.061(2) Uani 1 1 d . . . . .
H46 H 0.200296 0.809895 0.866649 0.074 Uiso 1 1 calc R U . . .
C47 C 0.4573(5) 0.8620(3) 0.8790(3) 0.0380(18) Uani 1 1 d . . . . .
C48 C 0.4527(7) 0.8317(3) 0.8412(3) 0.052(2) Uani 1 1 d . . . . .
H48 H 0.401729 0.812356 0.831238 0.062 Uiso 1 1 calc R U . . .
C49 C 0.5256(8) 0.8305(4) 0.8182(4) 0.066(3) Uani 1 1 d . . . . .
H49 H 0.522599 0.810335 0.792666 0.079 Uiso 1 1 calc R U . . .
C50 C 0.6012(9) 0.8583(4) 0.8325(4) 0.079(3) Uani 1 1 d . . . . .
H50 H 0.649442 0.857018 0.816991 0.095 Uiso 1 1 calc R U . . .
C51 C 0.6050(7) 0.8881(4) 0.8699(4) 0.075(3) Uani 1 1 d . . . . .
H51 H 0.656297 0.907206 0.879778 0.090 Uiso 1 1 calc R U . . .
C52 C 0.5337(7) 0.8903(3) 0.8933(4) 0.062(3) Uani 1 1 d . . . . .
H52 H 0.537265 0.910741 0.918735 0.074 Uiso 1 1 calc R U . . .
C53 C 0.2943(6) 0.7271(3) 0.7332(3) 0.047(2) Uani 1 1 d . . . . .
C54 C 0.3099(7) 0.7234(4) 0.7816(4) 0.064(3) Uani 1 1 d . . . . .
H54 H 0.261966 0.727415 0.797018 0.077 Uiso 1 1 calc R U . . .
C55 C 0.3994(9) 0.7135(4) 0.8074(5) 0.087(4) Uani 1 1 d . . . . .
H55 H 0.410472 0.711366 0.840115 0.104 Uiso 1 1 calc R U . . .
C56 C 0.4699(8) 0.7070(4) 0.7851(5) 0.080(4) Uani 1 1 d . . . . .
H56 H 0.528079 0.699343 0.802473 0.095 Uiso 1 1 calc R U . . .
C57 C 0.4550(8) 0.7117(4) 0.7371(5) 0.078(3) Uani 1 1 d . . . . .
H57 H 0.503481 0.707598 0.722096 0.093 Uiso 1 1 calc R U . . .
C58 C 0.3663(7) 0.7228(4) 0.7101(4) 0.071(3) Uani 1 1 d . . . . .
H58 H 0.356512 0.727100 0.677684 0.085 Uiso 1 1 calc R U . . .
C59 C 0.1045(8) 0.7092(4) 0.7317(4) 0.079(2) Uani 1 1 d . U . . .
C60 C 0.1008(10) 0.6601(5) 0.7343(5) 0.100(3) Uani 1 1 d . U . . .
H60 H 0.139090 0.641783 0.720186 0.120 Uiso 1 1 calc R U . . .
C61 C 0.0401(11) 0.6382(6) 0.7579(5) 0.109(3) Uani 1 1 d . U . . .
H61 H 0.038090 0.605396 0.759239 0.131 Uiso 1 1 calc R U . . .
C62 C -0.0134(10) 0.6631(5) 0.7779(5) 0.106(3) Uani 1 1 d . U . . .
H62 H -0.056567 0.648133 0.791636 0.127 Uiso 1 1 calc R U . . .
C63 C -0.0063(10) 0.7134(5) 0.7790(5) 0.107(3) Uani 1 1 d . U . . .
H63 H -0.040496 0.731405 0.795710 0.129 Uiso 1 1 calc R U . . .
C64 C 0.0516(9) 0.7343(5) 0.7549(5) 0.097(3) Uani 1 1 d . U . . .
H64 H 0.054723 0.767160 0.754396 0.117 Uiso 1 1 calc R U . . .
C65 C 0.1721(8) 0.7055(3) 0.6440(3) 0.064(3) Uani 1 1 d . . . . .
H65A H 0.222950 0.715107 0.630218 0.076 Uiso 1 1 calc R U . . .
H65B H 0.177239 0.671796 0.650019 0.076 Uiso 1 1 calc R U . . .
C66 C 0.0853(9) 0.7156(4) 0.6108(4) 0.089(4) Uani 1 1 d . . . . .
H66A H 0.039916 0.692573 0.615531 0.106 Uiso 1 1 calc R U . . .
H66B H 0.094216 0.711555 0.578910 0.106 Uiso 1 1 calc R U . . .
C67 C -0.0808(7) 0.7629(3) 0.6100(3) 0.057(2) Uani 1 1 d . . . . .
C68 C -0.1280(8) 0.7728(4) 0.6443(4) 0.074(3) Uani 1 1 d . . . . .
H68 H -0.098930 0.788138 0.671804 0.089 Uiso 1 1 calc R U . . .
C69 C -0.2188(10) 0.7597(5) 0.6377(5) 0.102(4) Uani 1 1 d . . . . .
H69 H -0.250784 0.766900 0.660945 0.122 Uiso 1 1 calc R U . . .
C70 C -0.2627(9) 0.7369(5) 0.5986(5) 0.102(4) Uani 1 1 d . . . . .
H70 H -0.323715 0.727766 0.595059 0.122 Uiso 1 1 calc R U . . .
C71 C -0.2154(10) 0.7274(5) 0.5640(5) 0.112(5) Uani 1 1 d . . . . .
H71 H -0.245194 0.712049 0.536668 0.134 Uiso 1 1 calc R U . . .
C72 C -0.1258(8) 0.7401(4) 0.5691(4) 0.084(4) Uani 1 1 d . . . . .
H72 H -0.094806 0.733457 0.545290 0.100 Uiso 1 1 calc R U . . .
C73 C 0.0507(7) 0.8113(3) 0.5665(3) 0.053(2) Uani 1 1 d . . . . .
C74 C -0.0186(8) 0.8430(4) 0.5471(4) 0.069(3) Uani 1 1 d . . . . .
H74 H -0.071834 0.844697 0.558689 0.083 Uiso 1 1 calc R U . . .
C75 C -0.0079(12) 0.8717(4) 0.5108(5) 0.098(4) Uani 1 1 d . . . . .
H75 H -0.054295 0.892903 0.497944 0.117 Uiso 1 1 calc R U . . .
C76 C 0.0693(16) 0.8700(6) 0.4932(5) 0.114(6) Uani 1 1 d . . . . .
H76 H 0.075405 0.889290 0.468202 0.136 Uiso 1 1 calc R U . . .
C77 C 0.1405(12) 0.8381(6) 0.5136(6) 0.114(5) Uani 1 1 d . . . . .
H77 H 0.194298 0.836861 0.502438 0.137 Uiso 1 1 calc R U . . .
C78 C 0.1297(8) 0.8095(4) 0.5497(4) 0.073(3) Uani 1 1 d . . . . .
H78 H 0.176178 0.788491 0.562981 0.088 Uiso 1 1 calc R U . . .
C79 C 0.0689(5) 1.0113(3) 0.7856(3) 0.0366(17) Uani 1 1 d . . . . .
C80 C 0.0525(7) 1.0556(3) 0.7620(3) 0.055(2) Uani 1 1 d . . . . .
H80 H -0.003528 1.062778 0.742108 0.066 Uiso 1 1 calc R U . . .
C81 C 0.1232(8) 1.0865(3) 0.7701(4) 0.073(3) Uani 1 1 d . . . . .
H81 H 0.115477 1.115837 0.755369 0.088 Uiso 1 1 calc R U . . .
C82 C 0.2073(8) 1.0758(4) 0.7998(4) 0.075(3) Uani 1 1 d . . . . .
H82 H 0.252682 1.099015 0.804838 0.090 Uiso 1 1 calc R U . . .
C83 C 0.2266(6) 1.0337(3) 0.8217(3) 0.056(2) Uani 1 1 d . . . . .
H83 H 0.284134 1.026673 0.840209 0.067 Uiso 1 1 calc R U . . .
C84 C 0.1534(5) 1.0012(3) 0.8143(3) 0.0367(17) Uani 1 1 d . . . . .
C85 C 0.3050(5) 0.8982(3) 0.7736(3) 0.0381(18) Uani 1 1 d D . . . .
C86 C 0.3754(6) 0.9319(3) 0.7791(3) 0.055(2) Uani 1 1 d D . . . .
H86 H 0.393724 0.949249 0.806722 0.066 Uiso 1 1 calc R U . . .
C87 C 0.4154(7) 0.9379(4) 0.7415(3) 0.068(3) Uani 1 1 d D . . . .
H87 H 0.460896 0.960807 0.743352 0.082 Uiso 1 1 calc R U . . .
C88 C 0.3905(7) 0.9109(4) 0.7002(3) 0.075(3) Uani 1 1 d D . . . .
H88 H 0.422005 0.915327 0.676278 0.090 Uiso 1 1 calc DR U . . .
C89 C 0.3217(7) 0.8783(4) 0.6940(3) 0.065(3) Uani 1 1 d D . . . .
H89 H 0.303975 0.861174 0.666166 0.078 Uiso 1 1 calc R U . . .
C90 C 0.2791(5) 0.8720(3) 0.7321(3) 0.0414(19) Uani 1 1 d D . . . .
C91 C 0.0518(6) 0.9147(3) 0.6475(3) 0.045(2) Uani 1 1 d . . . . .
C92 C 0.0982(7) 0.9260(3) 0.6125(4) 0.063(3) Uani 1 1 d . . . . .
H92 H 0.136713 0.904357 0.602337 0.076 Uiso 1 1 calc R U . . .
C93 C 0.0848(9) 0.9695(4) 0.5941(4) 0.085(4) Uani 1 1 d . . . . .
H93 H 0.113539 0.977844 0.569892 0.102 Uiso 1 1 calc R U . . .
C94 C 0.0289(10) 1.0029(4) 0.6100(5) 0.093(4) Uani 1 1 d . . . . .
H94 H 0.021987 1.032725 0.596081 0.112 Uiso 1 1 calc R U . . .
C95 C -0.0149(9) 0.9931(3) 0.6447(4) 0.077(3) Uani 1 1 d . . . . .
H95 H -0.051024 1.015579 0.655497 0.092 Uiso 1 1 calc R U . . .
C96 C -0.0035(6) 0.9471(3) 0.6640(3) 0.047(2) Uani 1 1 d . . . . .
N1 N 0.0141(4) 0.9735(2) 0.7865(2) 0.0359(14) Uani 1 1 d . . . . .
N2 N 0.0620(4) 0.9410(2) 0.8149(2) 0.0375(14) Uani 1 1 d . . . . .
N3 N 0.1458(4) 0.9572(2) 0.8321(2) 0.0331(13) Uani 1 1 d . . . . .
N4 N 0.2512(4) 0.8830(2) 0.8025(2) 0.0327(14) Uani 1 1 d . . . . .
N5 N 0.1936(4) 0.8502(2) 0.7811(2) 0.0382(15) Uani 1 1 d . . . . .
N6 N 0.2092(5) 0.8430(2) 0.7386(2) 0.0418(16) Uani 1 1 d . . . . .
N7 N 0.0483(4) 0.8744(2) 0.6723(2) 0.0383(15) Uani 1 1 d . . . . .
N8 N -0.0078(5) 0.8815(2) 0.7021(2) 0.0417(16) Uani 1 1 d . . . . .
N9 N -0.0383(4) 0.9255(2) 0.6973(2) 0.0398(15) Uani 1 1 d . . . . .
P1 P -0.24719(15) 0.92969(9) 0.69966(8) 0.0478(5) Uani 1 1 d . . . . .
P2 P -0.19735(14) 0.98392(8) 0.79292(8) 0.0418(5) Uani 1 1 d . . . . .
P3 P 0.25835(14) 0.94444(7) 0.93980(7) 0.0359(4) Uani 1 1 d . . . . .
P4 P 0.36065(14) 0.86445(7) 0.90685(7) 0.0369(5) Uani 1 1 d . . . . .
P5 P 0.17825(16) 0.73713(7) 0.69948(7) 0.0428(5) Uani 1 1 d . . . . .
P6 P 0.03976(17) 0.77534(8) 0.61628(8) 0.0469(5) Uani 1 1 d . . . . .
Pd1 Pd -0.11218(4) 0.95385(2) 0.74398(2) 0.03642(16) Uani 1 1 d . . . . .
Pd2 Pd 0.24736(4) 0.91196(2) 0.86814(2) 0.03107(15) Uani 1 1 d . . . . .
Pd3 Pd 0.11902(4) 0.80976(2) 0.68288(2) 0.03611(16) Uani 1 1 d . . . . .
C97 C 0.1757(16) 1.1034(7) 0.6568(8) 0.093(7) Uani 0.5 1 d D U P . .
H97A H 0.213346 1.131266 0.661912 0.140 Uiso 0.5 1 calc R U P . .
H97B H 0.154622 1.096090 0.684916 0.140 Uiso 0.5 1 calc R U P . .
H97C H 0.123870 1.108883 0.631299 0.140 Uiso 0.5 1 calc R U P . .
C98 C 0.2550(15) 1.0305(6) 0.6822(7) 0.093(7) Uani 0.5 1 d D U P . .
H98A H 0.209181 1.006199 0.679079 0.139 Uiso 0.5 1 calc R U P . .
H98B H 0.260442 1.046128 0.712044 0.139 Uiso 0.5 1 calc R U P . .
H98C H 0.312931 1.016666 0.680522 0.139 Uiso 0.5 1 calc R U P . .
C99 C 0.2484(11) 1.0625(7) 0.6027(6) 0.077(5) Uani 0.5 1 d D U P . .
H99 H 0.282736 1.036528 0.597050 0.092 Uiso 0.5 1 calc R U P . .
O10 O 0.2289(11) 1.0883(6) 0.5727(5) 0.088(5) Uani 0.5 1 d . U P . .
N10 N 0.2289(8) 1.0641(4) 0.6451(5) 0.062(4) Uani 0.5 1 d D U P . .
C100 C 0.002(2) 0.6545(8) 0.9315(11) 0.156(10) Uani 0.5 1 d D U P . .
H10A H -0.055230 0.647706 0.939929 0.235 Uiso 0.5 1 calc R U P . .
H10B H 0.051107 0.639280 0.953452 0.235 Uiso 0.5 1 calc R U P . .
H10C H 0.000637 0.642856 0.900291 0.235 Uiso 0.5 1 calc R U P . .
C101 C 0.0827(18) 0.7195(11) 0.9739(8) 0.137(9) Uani 0.5 1 d D U P . .
H10D H 0.056327 0.716751 1.001137 0.206 Uiso 0.5 1 calc R U P . .
H10E H 0.098706 0.751871 0.969914 0.206 Uiso 0.5 1 calc R U P . .
H10F H 0.136757 0.700145 0.978106 0.206 Uiso 0.5 1 calc R U P . .
C102 C -0.0247(15) 0.7339(10) 0.8997(8) 0.122(7) Uani 0.5 1 d D U P . .
H102 H -0.066369 0.721149 0.874221 0.147 Uiso 0.5 1 calc R U P . .
N11 N 0.0170(11) 0.7039(7) 0.9327(6) 0.091(5) Uani 0.5 1 d D U P . .
O11 O -0.0139(12) 0.7741(7) 0.8997(6) 0.103(5) Uani 0.5 1 d D U P . .
C103 C -0.1912(18) 1.1163(9) 0.6143(10) 0.171(6) Uani 0.557(12) 1 d D U P A 1
O1 O -0.1549(18) 1.0728(9) 0.6882(12) 0.168(7) Uani 0.557(12) 1 d D U P A 1
O2 O -0.3176(15) 1.0950(9) 0.6518(10) 0.174(7) Uani 0.557(12) 1 d D U P A 1
O3 O -0.208(2) 1.1591(7) 0.6862(10) 0.177(7) Uani 0.557(12) 1 d D U P A 1
F1 F -0.2524(15) 1.1439(8) 0.5827(8) 0.184(6) Uani 0.557(12) 1 d D U P A 1
F2 F -0.1830(16) 1.0780(6) 0.5904(7) 0.157(6) Uani 0.557(12) 1 d D U P A 1
F3 F -0.1092(14) 1.1392(9) 0.6227(8) 0.186(6) Uani 0.557(12) 1 d D U P A 1
S1 S -0.2207(14) 1.1090(7) 0.6672(8) 0.177(4) Uani 0.557(12) 1 d D U P A 1
C13' C -0.2111(19) 1.1165(9) 0.6173(11) 0.170(6) Uani 0.443(12) 1 d D U P A 2
O1' O -0.2025(18) 1.0603(6) 0.6837(10) 0.114(8) Uani 0.443(12) 1 d D U P A 2
O2' O -0.3125(14) 1.1303(11) 0.6707(11) 0.154(11) Uani 0.443(12) 1 d D U P A 2
O3' O -0.1459(18) 1.1427(9) 0.7038(11) 0.167(12) Uani 0.443(12) 1 d D U P A 2
F1' F -0.220(2) 1.1634(9) 0.6053(13) 0.201(7) Uani 0.443(12) 1 d D U P A 2
F2' F -0.272(2) 1.0882(9) 0.5899(10) 0.181(7) Uani 0.443(12) 1 d D U P A 2
F3' F -0.1229(19) 1.1025(11) 0.6275(12) 0.193(7) Uani 0.443(12) 1 d D U P A 2
S1' S -0.2187(13) 1.1112(7) 0.6754(8) 0.147(4) Uani 0.443(12) 1 d D U P A 2
C104 C 0.4913(9) 0.9195(4) 1.1148(4) 0.096(4) Uani 1 1 d D U . B 2
O4 O 0.3975(6) 0.9896(3) 1.0803(3) 0.118(3) Uani 1 1 d D U . B 2
O5 O 0.4485(7) 0.9848(4) 1.1652(3) 0.128(3) Uani 1 1 d D U . B 2
O6 O 0.5570(5) 1.0003(3) 1.1167(3) 0.080(2) Uani 1 1 d D U . B 2
F4 F 0.5031(7) 0.9071(3) 1.0733(3) 0.148(3) Uani 1 1 d D U . B 2
F5 F 0.5664(7) 0.9037(3) 1.1447(3) 0.152(4) Uani 1 1 d D U . B 2
F6 F 0.4205(7) 0.8921(4) 1.1229(4) 0.172(4) Uani 1 1 d D U . B 2
S2 S 0.47069(18) 0.98028(10) 1.12036(10) 0.0679(7) Uani 1 1 d D U . B 2
C105 C -0.0583(9) 0.7021(5) 1.0815(5) 0.125(4) Uani 1 1 d D U . C 2
O7 O -0.0005(7) 0.7734(4) 1.1275(4) 0.142(4) Uani 1 1 d D U . C 2
O8 O -0.0462(8) 0.7806(4) 1.0420(4) 0.140(4) Uani 1 1 d D U . C 2
O9 O -0.1619(6) 0.7690(4) 1.0858(4) 0.131(3) Uani 1 1 d D U . C 2
F7 F 0.0267(7) 0.6877(4) 1.0824(4) 0.169(4) Uani 1 1 d D U . C 2
F8 F -0.1096(8) 0.6858(4) 1.0405(4) 0.174(4) Uani 1 1 d D U . C 2
F9 F -0.0859(8) 0.6810(4) 1.1170(4) 0.178(4) Uani 1 1 d D U . C 2
S3 S -0.0687(2) 0.76297(12) 1.08510(14) 0.0916(10) Uani 1 1 d D U . C 2
C106 C 0.7759(10) 0.7743(6) 0.9407(6) 0.169(7) Uani 1 1 d D U . D 2
H10G H 0.803764 0.805073 0.943162 0.253 Uiso 1 1 calc R U . D 2
H10H H 0.770968 0.762336 0.909292 0.253 Uiso 1 1 calc R U . D 2
H10I H 0.812989 0.753251 0.962861 0.253 Uiso 1 1 calc R U . D 2
C107 C 0.6156(10) 0.7500(5) 0.9208(6) 0.145(6) Uani 1 1 d D U . D 2
H10J H 0.594422 0.726095 0.939295 0.217 Uiso 1 1 calc R U . D 2
H10K H 0.639821 0.735274 0.896266 0.217 Uiso 1 1 calc R U . D 2
H10L H 0.565407 0.770303 0.906897 0.217 Uiso 1 1 calc R U . D 2
C108 C 0.6647(12) 0.8039(4) 0.9847(4) 0.119(5) Uani 1 1 d D U . D 2
H108 H 0.712886 0.820927 1.002882 0.142 Uiso 1 1 calc R U . D 2
N12 N 0.6868(8) 0.7776(3) 0.9506(3) 0.098(3) Uani 1 1 d D U . D 2
O12 O 0.5949(7) 0.8085(3) 0.9949(3) 0.107(3) Uani 1 1 d . U . D 2
O13 O 0.0051(10) 0.8303(6) 0.8167(5) 0.171(5) Uani 1 1 d D U . E 2
H13D H 0.029(8) 0.822(5) 0.847(2) 0.182(12) Uiso 1 1 d D U . F 2
H13C H 0.045(7) 0.851(5) 0.808(3) 0.183(12) Uiso 1 1 d D U . G 2
C109 C -0.048(3) 0.5089(17) 1.0438(11) 0.220(10) Uani 0.404(10) 1 d D U P H 3
H10M H -0.071289 0.540613 1.039549 0.329 Uiso 0.404(10) 1 calc R U P H 3
H10N H 0.010068 0.507173 1.034854 0.329 Uiso 0.404(10) 1 calc R U P H 3
H10O H -0.090689 0.487684 1.024515 0.329 Uiso 0.404(10) 1 calc R U P H 3
C110 C -0.059(3) 0.5281(16) 1.1222(12) 0.210(10) Uani 0.404(10) 1 d D U P H 3
H11A H -0.080538 0.556642 1.105428 0.314 Uiso 0.404(10) 1 calc R U P H 3
H11B H -0.106853 0.515527 1.136217 0.314 Uiso 0.404(10) 1 calc R U P H 3
H11C H -0.006093 0.535011 1.146537 0.314 Uiso 0.404(10) 1 calc R U P H 3
C111 C -0.005(3) 0.4528(13) 1.1067(14) 0.211(9) Uani 0.404(10) 1 d D U P H 3
H111 H 0.011836 0.428492 1.088763 0.253 Uiso 0.404(10) 1 calc R U P H 3
N13 N -0.0369(16) 0.4958(13) 1.0918(12) 0.206(8) Uani 0.404(10) 1 d D U P H 3
O14 O -0.003(2) 0.4523(14) 1.1486(14) 0.203(10) Uani 0.404(10) 1 d D U P H 3
C112 C -0.165(2) 0.5617(13) 1.0465(13) 0.203(10) Uani 0.596(10) 1 d D U P I 4
H11D H -0.202290 0.567425 1.015766 0.304 Uiso 0.596(10) 1 calc R U P I 4
H11E H -0.182129 0.532228 1.058472 0.304 Uiso 0.596(10) 1 calc R U P I 4
H11F H -0.173171 0.586900 1.067380 0.304 Uiso 0.596(10) 1 calc R U P I 4
C113 C -0.056(3) 0.5666(13) 0.9961(10) 0.230(11) Uani 0.596(10) 1 d D U P I 4
H11G H -0.112868 0.571575 0.973531 0.345 Uiso 0.596(10) 1 calc R U P I 4
H11H H -0.017271 0.593691 0.996529 0.345 Uiso 0.596(10) 1 calc R U P I 4
H11I H -0.026153 0.539024 0.987574 0.345 Uiso 0.596(10) 1 calc R U P I 4
C114 C -0.002(2) 0.5527(8) 1.0772(11) 0.208(8) Uani 0.596(10) 1 d D U P I 4
H114 H 0.054228 0.552711 1.068314 0.249 Uiso 0.596(10) 1 calc R U P I 4
N14 N -0.076(2) 0.5598(6) 1.0438(10) 0.191(8) Uani 0.596(10) 1 d D U P I 4
O15 O -0.001(2) 0.5465(9) 1.1171(11) 0.214(8) Uani 0.596(10) 1 d D U P I 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.373(13) . ?
C1 C6 1.392(13) . ?
C1 P1 1.810(10) . ?
C2 C3 1.374(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.330(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(16) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.334(17) . ?
C7 C8 1.380(17) . ?
C7 P1 1.798(10) . ?
C8 C9 1.388(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(19) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(16) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.536(13) . ?
C13 P1 1.826(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 P2 1.856(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.386(12) . ?
C15 C20 1.391(12) . ?
C15 P2 1.798(9) . ?
C16 C17 1.345(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.351(13) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.371(13) . ?
C21 C22 1.381(13) . ?
C21 P2 1.815(9) . ?
C22 C23 1.405(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.360(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(13) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.376(13) . ?
C27 C28 1.404(14) . ?
C27 P3 1.807(8) . ?
C28 C29 1.383(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.37(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.37(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.410(14) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.376(11) . ?
C33 C38 1.391(12) . ?
C33 P3 1.800(8) . ?
C34 C35 1.378(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.366(15) . ?
C35 H35 0.9300 . ?
C36 C37 1.340(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(13) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.527(11) . ?
C39 P4 1.849(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 P3 1.828(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.361(12) . ?
C41 C46 1.396(13) . ?
C41 P4 1.805(8) . ?
C42 C43 1.399(17) . ?
C42 H42 0.9300 . ?
C43 C44 1.33(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.40(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.355(14) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.379(12) . ?
C47 C48 1.384(11) . ?
C47 P4 1.801(8) . ?
C48 C49 1.395(13) . ?
C48 H48 0.9300 . ?
C49 C50 1.362(16) . ?
C49 H49 0.9300 . ?
C50 C51 1.366(15) . ?
C50 H50 0.9300 . ?
C51 C52 1.384(14) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.378(13) . ?
C53 C58 1.389(13) . ?
C53 P5 1.817(9) . ?
C54 C55 1.411(15) . ?
C54 H54 0.9300 . ?
C55 C56 1.362(17) . ?
C55 H55 0.9300 . ?
C56 C57 1.370(17) . ?
C56 H56 0.9300 . ?
C57 C58 1.419(16) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C64 1.345(16) . ?
C59 C60 1.391(17) . ?
C59 P5 1.778(11) . ?
C60 C61 1.393(18) . ?
C60 H60 0.9300 . ?
C61 C62 1.293(18) . ?
C61 H61 0.9300 . ?
C62 C63 1.424(19) . ?
C62 H62 0.9300 . ?
C63 C64 1.360(17) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.465(15) . ?
C65 P5 1.828(9) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 P6 1.840(10) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.368(14) . ?
C67 C72 1.390(13) . ?
C67 P6 1.803(10) . ?
C68 C69 1.378(16) . ?
C68 H68 0.9300 . ?
C69 C70 1.346(17) . ?
C69 H69 0.9300 . ?
C70 C71 1.374(19) . ?
C70 H70 0.9300 . ?
C71 C72 1.361(17) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C78 1.372(14) . ?
C73 C74 1.392(14) . ?
C73 P6 1.804(10) . ?
C74 C75 1.366(16) . ?
C74 H74 0.9300 . ?
C75 C76 1.36(2) . ?
C75 H75 0.9300 . ?
C76 C77 1.42(2) . ?
C76 H76 0.9300 . ?
C77 C78 1.361(19) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 N1 1.349(10) . ?
C79 C84 1.382(10) . ?
C79 C80 1.423(11) . ?
C80 C81 1.350(14) . ?
C80 H80 0.9300 . ?
C81 C82 1.392(15) . ?
C81 H81 0.9300 . ?
C82 C83 1.352(13) . ?
C82 H82 0.9300 . ?
C83 C84 1.409(11) . ?
C83 H83 0.9300 . ?
C84 N3 1.359(9) . ?
C85 N4 1.350(10) . ?
C85 C90 1.396(9) . ?
C85 C86 1.401(10) . ?
C86 C87 1.363(11) . ?
C86 H86 0.9300 . ?
C87 C88 1.404(12) . ?
C87 H87 0.9300 . ?
C88 C89 1.362(11) . ?
C88 H88 0.9300 . ?
C89 C90 1.402(10) . ?
C89 H89 0.9300 . ?
C90 N6 1.370(10) . ?
C91 N7 1.355(10) . ?
C91 C92 1.385(12) . ?
C91 C96 1.387(12) . ?
C92 C93 1.339(14) . ?
C92 H92 0.9300 . ?
C93 C94 1.403(16) . ?
C93 H93 0.9300 . ?
C94 C95 1.346(15) . ?
C94 H94 0.9300 . ?
C95 C96 1.411(12) . ?
C95 H95 0.9300 . ?
C96 N9 1.342(11) . ?
N1 N2 1.334(8) . ?
N1 Pd1 2.091(6) . ?
N2 N3 1.323(8) . ?
N3 Pd2 2.083(6) . ?
N4 N5 1.324(8) . ?
N4 Pd2 2.088(6) . ?
N5 N6 1.323(8) . ?
N6 Pd3 2.090(6) . ?
N7 N8 1.344(9) . ?
N7 Pd3 2.098(6) . ?
N8 N9 1.321(9) . ?
N9 Pd1 2.085(6) . ?
P1 Pd1 2.248(2) . ?
P2 Pd1 2.268(2) . ?
P3 Pd2 2.2487(19) . ?
P4 Pd2 2.258(2) . ?
P5 Pd3 2.245(2) . ?
P6 Pd3 2.257(2) . ?
C97 N10 1.448(15) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 N10 1.427(15) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 O10 1.13(2) . ?
C99 N10 1.324(15) . ?
C99 H99 0.9300 . ?
C100 N11 1.414(16) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 N11 1.441(16) . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C102 O11 1.15(3) . ?
C102 N11 1.329(16) . ?
C102 H102 0.9300 . ?
C103 F2 1.30(2) . ?
C103 F3 1.36(2) . ?
C103 F1 1.39(2) . ?
C103 S1 1.70(2) . ?
O1 S1 1.457(17) . ?
O2 S1 1.471(18) . ?
O3 S1 1.517(18) . ?
C13' F2' 1.340(16) . ?
C13' F3' 1.344(16) . ?
C13' F1' 1.371(16) . ?
C13' S1' 1.72(2) . ?
O1' S1' 1.471(18) . ?
O2' S1' 1.478(18) . ?
O3' S1' 1.503(18) . ?
C104 F4 1.304(13) . ?
C104 F5 1.336(12) . ?
C104 F6 1.372(13) . ?
C104 S2 1.758(13) . ?
O4 S2 1.437(8) . ?
O5 S2 1.418(9) . ?
O6 S2 1.432(7) . ?
C105 F7 1.327(12) . ?
C105 F9 1.332(12) . ?
C105 F8 1.349(12) . ?
C105 S3 1.732(16) . ?
O7 S3 1.447(10) . ?
O8 S3 1.453(9) . ?
O9 S3 1.406(9) . ?
C106 N12 1.423(13) . ?
C106 H10G 0.9600 . ?
C106 H10H 0.9600 . ?
C106 H10I 0.9600 . ?
C107 N12 1.444(13) . ?
C107 H10J 0.9600 . ?
C107 H10K 0.9600 . ?
C107 H10L 0.9600 . ?
C108 O12 1.151(16) . ?
C108 N12 1.335(13) . ?
C108 H108 0.9300 . ?
O13 H13D 0.91(2) . ?
O13 H13C 0.91(2) . ?
C109 N13 1.42(3) . ?
C109 H10M 0.9600 . ?
C109 H10N 0.9600 . ?
C109 H10O 0.9600 . ?
C110 N13 1.36(2) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 O14 1.211(19) . ?
C111 N13 1.341(19) . ?
C111 H111 0.9300 . ?
C112 N14 1.35(2) . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C112 H11F 0.9600 . ?
C113 N14 1.49(2) . ?
C113 H11G 0.9600 . ?
C113 H11H 0.9600 . ?
C113 H11I 0.9600 . ?
C114 O15 1.172(18) . ?
C114 N14 1.316(18) . ?
C114 H114 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.3(10) . . ?
C2 C1 P1 120.3(7) . . ?
C6 C1 P1 120.5(8) . . ?
C1 C2 C3 120.1(10) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 118.7(11) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 121.8(11) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.6(11) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 120.5(11) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C12 C7 C8 119.1(11) . . ?
C12 C7 P1 120.0(10) . . ?
C8 C7 P1 120.5(10) . . ?
C7 C8 C9 120.5(14) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 118.8(14) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 120.5(13) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.5(15) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C7 C12 C11 122.3(14) . . ?
C7 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C14 C13 P1 107.2(6) . . ?
C14 C13 H13A 110.3 . . ?
P1 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
P1 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
C13 C14 P2 109.1(6) . . ?
C13 C14 H14A 109.9 . . ?
P2 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
P2 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C20 117.9(9) . . ?
C16 C15 P2 122.4(7) . . ?
C20 C15 P2 119.4(6) . . ?
C17 C16 C15 120.8(10) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 121.0(10) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 119.7(10) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.3(10) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C15 121.2(9) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C26 C21 C22 119.5(9) . . ?
C26 C21 P2 118.8(7) . . ?
C22 C21 P2 121.7(8) . . ?
C21 C22 C23 118.9(11) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 120.9(11) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.0(10) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.1(10) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C21 C26 C25 121.5(9) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C32 C27 C28 121.0(9) . . ?
C32 C27 P3 118.7(8) . . ?
C28 C27 P3 120.2(7) . . ?
C29 C28 C27 118.8(12) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C30 C29 C28 120.0(13) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 121.9(11) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 119.2(12) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C27 C32 C31 119.0(12) . . ?
C27 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C34 C33 C38 118.8(8) . . ?
C34 C33 P3 119.2(6) . . ?
C38 C33 P3 122.0(6) . . ?
C33 C34 C35 119.6(9) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 121.4(10) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C37 C36 C35 118.9(9) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 121.8(10) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C33 119.5(9) . . ?
C37 C38 H38 120.3 . . ?
C33 C38 H38 120.3 . . ?
C40 C39 P4 108.7(5) . . ?
C40 C39 H39A 110.0 . . ?
P4 C39 H39A 110.0 . . ?
C40 C39 H39B 110.0 . . ?
P4 C39 H39B 110.0 . . ?
H39A C39 H39B 108.3 . . ?
C39 C40 P3 106.5(5) . . ?
C39 C40 H40A 110.4 . . ?
P3 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 . . ?
P3 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
C42 C41 C46 120.1(9) . . ?
C42 C41 P4 119.7(8) . . ?
C46 C41 P4 120.2(7) . . ?
C41 C42 C43 120.0(12) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 119.5(13) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 121.4(12) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 119.5(13) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C41 119.5(10) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?
C52 C47 C48 119.5(8) . . ?
C52 C47 P4 122.2(6) . . ?
C48 C47 P4 118.3(7) . . ?
C47 C48 C49 119.1(9) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C50 C49 C48 121.4(10) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C51 119.1(10) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C50 C51 C52 121.0(10) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C47 C52 C51 120.0(9) . . ?
C47 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C58 120.6(9) . . ?
C54 C53 P5 119.4(7) . . ?
C58 C53 P5 119.9(8) . . ?
C53 C54 C55 119.2(11) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C56 C55 C54 120.9(12) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C57 120.0(11) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C58 120.6(11) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C53 C58 C57 118.6(11) . . ?
C53 C58 H58 120.7 . . ?
C57 C58 H58 120.7 . . ?
C64 C59 C60 117.7(12) . . ?
C64 C59 P5 121.8(10) . . ?
C60 C59 P5 120.5(9) . . ?
C59 C60 C61 120.4(13) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C62 C61 C60 120.7(15) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C61 C62 C63 120.1(14) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 118.4(14) . . ?
C64 C63 H63 120.8 . . ?
C62 C63 H63 120.8 . . ?
C59 C64 C63 122.3(14) . . ?
C59 C64 H64 118.8 . . ?
C63 C64 H64 118.8 . . ?
C66 C65 P5 110.8(7) . . ?
C66 C65 H65A 109.5 . . ?
P5 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
P5 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C65 C66 P6 114.2(7) . . ?
C65 C66 H66A 108.7 . . ?
P6 C66 H66A 108.7 . . ?
C65 C66 H66B 108.7 . . ?
P6 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C68 C67 C72 119.2(10) . . ?
C68 C67 P6 123.1(7) . . ?
C72 C67 P6 117.6(8) . . ?
C67 C68 C69 119.4(10) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C70 C69 C68 121.9(13) . . ?
C70 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C69 C70 C71 118.5(12) . . ?
C69 C70 H70 120.7 . . ?
C71 C70 H70 120.7 . . ?
C72 C71 C70 121.3(12) . . ?
C72 C71 H71 119.4 . . ?
C70 C71 H71 119.4 . . ?
C71 C72 C67 119.6(12) . . ?
C71 C72 H72 120.2 . . ?
C67 C72 H72 120.2 . . ?
C78 C73 C74 120.0(10) . . ?
C78 C73 P6 119.9(9) . . ?
C74 C73 P6 120.0(8) . . ?
C75 C74 C73 119.7(12) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C76 C75 C74 121.2(15) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C75 C76 C77 119.0(14) . . ?
C75 C76 H76 120.5 . . ?
C77 C76 H76 120.5 . . ?
C78 C77 C76 119.7(14) . . ?
C78 C77 H77 120.2 . . ?
C76 C77 H77 120.2 . . ?
C77 C78 C73 120.4(13) . . ?
C77 C78 H78 119.8 . . ?
C73 C78 H78 119.8 . . ?
N1 C79 C84 107.6(6) . . ?
N1 C79 C80 131.6(7) . . ?
C84 C79 C80 120.7(8) . . ?
C81 C80 C79 116.0(9) . . ?
C81 C80 H80 122.0 . . ?
C79 C80 H80 122.0 . . ?
C80 C81 C82 122.3(9) . . ?
C80 C81 H81 118.9 . . ?
C82 C81 H81 118.9 . . ?
C83 C82 C81 123.5(9) . . ?
C83 C82 H82 118.2 . . ?
C81 C82 H82 118.2 . . ?
C82 C83 C84 115.2(9) . . ?
C82 C83 H83 122.4 . . ?
C84 C83 H83 122.4 . . ?
N3 C84 C79 106.1(6) . . ?
N3 C84 C83 131.7(8) . . ?
C79 C84 C83 122.2(8) . . ?
N4 C85 C90 106.1(6) . . ?
N4 C85 C86 132.7(7) . . ?
C90 C85 C86 121.2(8) . . ?
C87 C86 C85 116.3(8) . . ?
C87 C86 H86 121.9 . . ?
C85 C86 H86 121.9 . . ?
C86 C87 C88 122.3(9) . . ?
C86 C87 H87 118.8 . . ?
C88 C87 H87 118.8 . . ?
C89 C88 C87 122.3(9) . . ?
C89 C88 H88 118.8 . . ?
C87 C88 H88 118.8 . . ?
C88 C89 C90 116.0(8) . . ?
C88 C89 H89 122.0 . . ?
C90 C89 H89 122.0 . . ?
N6 C90 C85 106.0(7) . . ?
N6 C90 C89 132.2(7) . . ?
C85 C90 C89 121.8(8) . . ?
N7 C91 C92 131.8(8) . . ?
N7 C91 C96 106.1(7) . . ?
C92 C91 C96 122.1(8) . . ?
C93 C92 C91 116.7(9) . . ?
C93 C92 H92 121.6 . . ?
C91 C92 H92 121.6 . . ?
C92 C93 C94 122.3(10) . . ?
C92 C93 H93 118.8 . . ?
C94 C93 H93 118.8 . . ?
C95 C94 C93 121.9(10) . . ?
C95 C94 H94 119.0 . . ?
C93 C94 H94 119.0 . . ?
C94 C95 C96 116.8(10) . . ?
C94 C95 H95 121.6 . . ?
C96 C95 H95 121.6 . . ?
N9 C96 C91 107.5(7) . . ?
N9 C96 C95 132.4(9) . . ?
C91 C96 C95 120.1(9) . . ?
N2 N1 C79 108.1(6) . . ?
N2 N1 Pd1 118.4(5) . . ?
C79 N1 Pd1 132.2(5) . . ?
N3 N2 N1 109.3(6) . . ?
N2 N3 C84 108.9(6) . . ?
N2 N3 Pd2 120.1(4) . . ?
C84 N3 Pd2 129.8(5) . . ?
N5 N4 C85 110.1(6) . . ?
N5 N4 Pd2 124.0(5) . . ?
C85 N4 Pd2 125.5(5) . . ?
N6 N5 N4 108.5(6) . . ?
N5 N6 C90 109.2(6) . . ?
N5 N6 Pd3 125.3(5) . . ?
C90 N6 Pd3 123.0(5) . . ?
N8 N7 C91 108.5(6) . . ?
N8 N7 Pd3 113.5(5) . . ?
C91 N7 Pd3 137.2(6) . . ?
N9 N8 N7 108.8(6) . . ?
N8 N9 C96 109.0(6) . . ?
N8 N9 Pd1 120.9(5) . . ?
C96 N9 Pd1 129.5(5) . . ?
C7 P1 C1 107.4(5) . . ?
C7 P1 C13 109.5(5) . . ?
C1 P1 C13 106.0(5) . . ?
C7 P1 Pd1 116.2(4) . . ?
C1 P1 Pd1 110.6(3) . . ?
C13 P1 Pd1 106.7(3) . . ?
C15 P2 C21 105.7(4) . . ?
C15 P2 C14 106.7(4) . . ?
C21 P2 C14 108.3(4) . . ?
C15 P2 Pd1 112.3(3) . . ?
C21 P2 Pd1 115.2(3) . . ?
C14 P2 Pd1 108.3(3) . . ?
C33 P3 C27 105.7(4) . . ?
C33 P3 C40 104.5(4) . . ?
C27 P3 C40 110.1(4) . . ?
C33 P3 Pd2 114.2(3) . . ?
C27 P3 Pd2 116.3(3) . . ?
C40 P3 Pd2 105.5(3) . . ?
C47 P4 C41 105.4(4) . . ?
C47 P4 C39 107.7(4) . . ?
C41 P4 C39 107.2(4) . . ?
C47 P4 Pd2 112.6(3) . . ?
C41 P4 Pd2 113.6(3) . . ?
C39 P4 Pd2 110.0(3) . . ?
C59 P5 C53 105.9(5) . . ?
C59 P5 C65 109.3(6) . . ?
C53 P5 C65 105.0(4) . . ?
C59 P5 Pd3 105.0(4) . . ?
C53 P5 Pd3 122.9(3) . . ?
C65 P5 Pd3 108.4(3) . . ?
C67 P6 C73 106.9(4) . . ?
C67 P6 C66 101.0(6) . . ?
C73 P6 C66 110.4(5) . . ?
C67 P6 Pd3 119.8(3) . . ?
C73 P6 Pd3 108.8(3) . . ?
C66 P6 Pd3 109.6(4) . . ?
N9 Pd1 N1 87.1(2) . . ?
N9 Pd1 P1 92.58(19) . . ?
N1 Pd1 P1 177.57(18) . . ?
N9 Pd1 P2 177.90(19) . . ?
N1 Pd1 P2 94.96(18) . . ?
P1 Pd1 P2 85.32(8) . . ?
N3 Pd2 N4 86.7(2) . . ?
N3 Pd2 P3 96.53(17) . . ?
N4 Pd2 P3 174.28(18) . . ?
N3 Pd2 P4 178.30(18) . . ?
N4 Pd2 P4 93.22(17) . . ?
P3 Pd2 P4 83.42(7) . . ?
N6 Pd3 N7 86.6(3) . . ?
N6 Pd3 P5 95.04(19) . . ?
N7 Pd3 P5 171.57(19) . . ?
N6 Pd3 P6 170.7(2) . . ?
N7 Pd3 P6 95.52(18) . . ?
P5 Pd3 P6 84.18(8) . . ?
N10 C97 H97A 109.5 . . ?
N10 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
N10 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N10 C98 H98A 109.5 . . ?
N10 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N10 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O10 C99 N10 128.7(19) . . ?
O10 C99 H99 115.7 . . ?
N10 C99 H99 115.7 . . ?
C99 N10 C98 126.9(14) . . ?
C99 N10 C97 119.2(13) . . ?
C98 N10 C97 113.9(13) . . ?
N11 C100 H10A 109.5 . . ?
N11 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
N11 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N11 C101 H10D 109.5 . . ?
N11 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
N11 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
O11 C102 N11 126(3) . . ?
O11 C102 H102 117.0 . . ?
N11 C102 H102 117.0 . . ?
C102 N11 C100 124.5(17) . . ?
C102 N11 C101 122.1(16) . . ?
C100 N11 C101 113.4(15) . . ?
F2 C103 F3 108(2) . . ?
F2 C103 F1 104(2) . . ?
F3 C103 F1 107(2) . . ?
F2 C103 S1 117(2) . . ?
F3 C103 S1 107(2) . . ?
F1 C103 S1 114(2) . . ?
O1 S1 O2 117.9(16) . . ?
O1 S1 O3 118.9(16) . . ?
O2 S1 O3 113.4(15) . . ?
O1 S1 C103 100(2) . . ?
O2 S1 C103 100.9(19) . . ?
O3 S1 C103 100.3(18) . . ?
F2' C13' F3' 118(2) . . ?
F2' C13' F1' 114.1(19) . . ?
F3' C13' F1' 112.4(19) . . ?
F2' C13' S1' 110(2) . . ?
F3' C13' S1' 92(2) . . ?
F1' C13' S1' 108(3) . . ?
O1' S1' O2' 119.3(16) . . ?
O1' S1' O3' 114.6(16) . . ?
O2' S1' O3' 113.0(16) . . ?
O1' S1' C13' 101.6(18) . . ?
O2' S1' C13' 98.1(19) . . ?
O3' S1' C13' 107(2) . . ?
F4 C104 F5 104.4(11) . . ?
F4 C104 F6 105.7(11) . . ?
F5 C104 F6 105.5(11) . . ?
F4 C104 S2 114.1(9) . . ?
F5 C104 S2 114.0(9) . . ?
F6 C104 S2 112.3(9) . . ?
O5 S2 O6 115.2(5) . . ?
O5 S2 O4 116.1(6) . . ?
O6 S2 O4 113.8(6) . . ?
O5 S2 C104 104.6(7) . . ?
O6 S2 C104 101.6(5) . . ?
O4 S2 C104 102.9(5) . . ?
F7 C105 F9 107.6(12) . . ?
F7 C105 F8 105.6(12) . . ?
F9 C105 F8 108.5(12) . . ?
F7 C105 S3 113.7(10) . . ?
F9 C105 S3 110.6(11) . . ?
F8 C105 S3 110.6(10) . . ?
O9 S3 O7 118.5(7) . . ?
O9 S3 O8 112.7(7) . . ?
O7 S3 O8 114.4(7) . . ?
O9 S3 C105 102.9(7) . . ?
O7 S3 C105 101.4(7) . . ?
O8 S3 C105 104.4(7) . . ?
N12 C106 H10G 109.5 . . ?
N12 C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
N12 C106 H10I 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
N12 C107 H10J 109.5 . . ?
N12 C107 H10K 109.5 . . ?
H10J C107 H10K 109.5 . . ?
N12 C107 H10L 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
O12 C108 N12 129.7(15) . . ?
O12 C108 H108 115.2 . . ?
N12 C108 H108 115.2 . . ?
C108 N12 C106 125.4(13) . . ?
C108 N12 C107 118.5(12) . . ?
C106 N12 C107 116.1(12) . . ?
H13D O13 H13C 107(3) . . ?
N13 C109 H10M 109.5 . . ?
N13 C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
N13 C109 H10O 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
N13 C110 H11A 109.5 . . ?
N13 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
N13 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O14 C111 N13 105(4) . . ?
O14 C111 H111 127.4 . . ?
N13 C111 H111 127.4 . . ?
C111 N13 C110 121(2) . . ?
C111 N13 C109 121(2) . . ?
C110 N13 C109 118(2) . . ?
N14 C112 H11D 109.5 . . ?
N14 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
N14 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
N14 C113 H11G 109.5 . . ?
N14 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
N14 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
O15 C114 N14 125(3) . . ?
O15 C114 H114 117.3 . . ?
N14 C114 H114 117.3 . . ?
C114 N14 C112 130(2) . . ?
C114 N14 C113 114(2) . . ?
C112 N14 C113 116(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.9(14) . . . . ?
P1 C1 C2 C3 177.2(8) . . . . ?
C1 C2 C3 C4 2.7(15) . . . . ?
C2 C3 C4 C5 -1.3(17) . . . . ?
C3 C4 C5 C6 0.1(18) . . . . ?
C4 C5 C6 C1 -0.3(16) . . . . ?
C2 C1 C6 C5 1.7(15) . . . . ?
P1 C1 C6 C5 -178.4(8) . . . . ?
C12 C7 C8 C9 -4(2) . . . . ?
P1 C7 C8 C9 -177.5(10) . . . . ?
C7 C8 C9 C10 5(2) . . . . ?
C8 C9 C10 C11 -5(2) . . . . ?
C9 C10 C11 C12 4(2) . . . . ?
C8 C7 C12 C11 4(2) . . . . ?
P1 C7 C12 C11 177.2(11) . . . . ?
C10 C11 C12 C7 -4(2) . . . . ?
P1 C13 C14 P2 49.8(8) . . . . ?
C20 C15 C16 C17 2.9(16) . . . . ?
P2 C15 C16 C17 177.6(9) . . . . ?
C15 C16 C17 C18 -0.5(19) . . . . ?
C16 C17 C18 C19 -3(2) . . . . ?
C17 C18 C19 C20 3(2) . . . . ?
C18 C19 C20 C15 -0.9(17) . . . . ?
C16 C15 C20 C19 -2.2(15) . . . . ?
P2 C15 C20 C19 -177.0(8) . . . . ?
C26 C21 C22 C23 -0.5(18) . . . . ?
P2 C21 C22 C23 179.5(11) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 -1.2(18) . . . . ?
C22 C21 C26 C25 -0.7(15) . . . . ?
P2 C21 C26 C25 179.4(7) . . . . ?
C24 C25 C26 C21 1.5(15) . . . . ?
C32 C27 C28 C29 1.2(15) . . . . ?
P3 C27 C28 C29 177.2(9) . . . . ?
C27 C28 C29 C30 -1.5(19) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C28 C27 C32 C31 -0.1(14) . . . . ?
P3 C27 C32 C31 -176.2(8) . . . . ?
C30 C31 C32 C27 -0.6(16) . . . . ?
C38 C33 C34 C35 1.2(13) . . . . ?
P3 C33 C34 C35 -178.4(7) . . . . ?
C33 C34 C35 C36 -2.1(15) . . . . ?
C34 C35 C36 C37 1.9(16) . . . . ?
C35 C36 C37 C38 -0.7(16) . . . . ?
C36 C37 C38 C33 -0.2(15) . . . . ?
C34 C33 C38 C37 -0.1(13) . . . . ?
P3 C33 C38 C37 179.4(7) . . . . ?
P4 C39 C40 P3 48.0(7) . . . . ?
C46 C41 C42 C43 -0.2(15) . . . . ?
P4 C41 C42 C43 -179.1(9) . . . . ?
C41 C42 C43 C44 -0.4(19) . . . . ?
C42 C43 C44 C45 1(2) . . . . ?
C43 C44 C45 C46 -1(2) . . . . ?
C44 C45 C46 C41 0.6(17) . . . . ?
C42 C41 C46 C45 0.1(15) . . . . ?
P4 C41 C46 C45 179.0(8) . . . . ?
C52 C47 C48 C49 -0.3(13) . . . . ?
P4 C47 C48 C49 177.9(7) . . . . ?
C47 C48 C49 C50 0.5(15) . . . . ?
C48 C49 C50 C51 -0.4(17) . . . . ?
C49 C50 C51 C52 0.1(18) . . . . ?
C48 C47 C52 C51 0.0(14) . . . . ?
P4 C47 C52 C51 -178.1(8) . . . . ?
C50 C51 C52 C47 0.1(17) . . . . ?
C58 C53 C54 C55 -2.2(14) . . . . ?
P5 C53 C54 C55 177.1(8) . . . . ?
C53 C54 C55 C56 -0.8(17) . . . . ?
C54 C55 C56 C57 2.3(18) . . . . ?
C55 C56 C57 C58 -0.8(17) . . . . ?
C54 C53 C58 C57 3.7(14) . . . . ?
P5 C53 C58 C57 -175.6(7) . . . . ?
C56 C57 C58 C53 -2.2(15) . . . . ?
C64 C59 C60 C61 4(2) . . . . ?
P5 C59 C60 C61 -177.2(11) . . . . ?
C59 C60 C61 C62 0(2) . . . . ?
C60 C61 C62 C63 -4(2) . . . . ?
C61 C62 C63 C64 6(2) . . . . ?
C60 C59 C64 C63 -2(2) . . . . ?
P5 C59 C64 C63 178.8(12) . . . . ?
C62 C63 C64 C59 -2(2) . . . . ?
P5 C65 C66 P6 32.2(12) . . . . ?
C72 C67 C68 C69 0.2(18) . . . . ?
P6 C67 C68 C69 -176.4(10) . . . . ?
C67 C68 C69 C70 1(2) . . . . ?
C68 C69 C70 C71 -1(2) . . . . ?
C69 C70 C71 C72 1(2) . . . . ?
C70 C71 C72 C67 0(2) . . . . ?
C68 C67 C72 C71 -0.8(19) . . . . ?
P6 C67 C72 C71 176.1(11) . . . . ?
C78 C73 C74 C75 0.9(15) . . . . ?
P6 C73 C74 C75 176.9(8) . . . . ?
C73 C74 C75 C76 0.0(18) . . . . ?
C74 C75 C76 C77 -1(2) . . . . ?
C75 C76 C77 C78 1(2) . . . . ?
C76 C77 C78 C73 -0.3(19) . . . . ?
C74 C73 C78 C77 -0.8(16) . . . . ?
P6 C73 C78 C77 -176.8(9) . . . . ?
N1 C79 C80 C81 178.2(9) . . . . ?
C84 C79 C80 C81 -1.1(13) . . . . ?
C79 C80 C81 C82 0.0(16) . . . . ?
C80 C81 C82 C83 2.2(19) . . . . ?
C81 C82 C83 C84 -3.1(17) . . . . ?
N1 C79 C84 N3 -0.8(8) . . . . ?
C80 C79 C84 N3 178.7(7) . . . . ?
N1 C79 C84 C83 -179.3(8) . . . . ?
C80 C79 C84 C83 0.2(12) . . . . ?
C82 C83 C84 N3 -176.2(9) . . . . ?
C82 C83 C84 C79 1.9(13) . . . . ?
N4 C85 C86 C87 179.9(9) . . . . ?
C90 C85 C86 C87 0.9(13) . . . . ?
C85 C86 C87 C88 -2.3(15) . . . . ?
C86 C87 C88 C89 3.1(18) . . . . ?
C87 C88 C89 C90 -2.2(17) . . . . ?
N4 C85 C90 N6 1.1(8) . . . . ?
C86 C85 C90 N6 -179.6(7) . . . . ?
N4 C85 C90 C89 -179.5(8) . . . . ?
C86 C85 C90 C89 -0.2(13) . . . . ?
C88 C89 C90 N6 -179.9(10) . . . . ?
C88 C89 C90 C85 0.9(14) . . . . ?
N7 C91 C92 C93 178.3(10) . . . . ?
C96 C91 C92 C93 -2.1(15) . . . . ?
C91 C92 C93 C94 1.8(19) . . . . ?
C92 C93 C94 C95 0(2) . . . . ?
C93 C94 C95 C96 -1(2) . . . . ?
N7 C91 C96 N9 -0.5(9) . . . . ?
C92 C91 C96 N9 179.8(8) . . . . ?
N7 C91 C96 C95 -179.5(9) . . . . ?
C92 C91 C96 C95 0.8(14) . . . . ?
C94 C95 C96 N9 -177.9(11) . . . . ?
C94 C95 C96 C91 0.8(16) . . . . ?
C84 C79 N1 N2 0.5(8) . . . . ?
C80 C79 N1 N2 -178.9(8) . . . . ?
C84 C79 N1 Pd1 -166.0(5) . . . . ?
C80 C79 N1 Pd1 14.5(13) . . . . ?
C79 N1 N2 N3 -0.1(8) . . . . ?
Pd1 N1 N2 N3 168.6(4) . . . . ?
N1 N2 N3 C84 -0.4(8) . . . . ?
N1 N2 N3 Pd2 -169.0(4) . . . . ?
C79 C84 N3 N2 0.7(8) . . . . ?
C83 C84 N3 N2 179.1(9) . . . . ?
C79 C84 N3 Pd2 167.8(5) . . . . ?
C83 C84 N3 Pd2 -13.8(13) . . . . ?
C90 C85 N4 N5 -1.1(8) . . . . ?
C86 C85 N4 N5 179.7(9) . . . . ?
C90 C85 N4 Pd2 -174.5(5) . . . . ?
C86 C85 N4 Pd2 6.4(12) . . . . ?
C85 N4 N5 N6 0.7(8) . . . . ?
Pd2 N4 N5 N6 174.2(5) . . . . ?
N4 N5 N6 C90 0.0(8) . . . . ?
N4 N5 N6 Pd3 -162.5(5) . . . . ?
C85 C90 N6 N5 -0.7(9) . . . . ?
C89 C90 N6 N5 180.0(9) . . . . ?
C85 C90 N6 Pd3 162.3(5) . . . . ?
C89 C90 N6 Pd3 -17.0(13) . . . . ?
C92 C91 N7 N8 -179.4(9) . . . . ?
C96 C91 N7 N8 1.0(9) . . . . ?
C92 C91 N7 Pd3 11.4(15) . . . . ?
C96 C91 N7 Pd3 -168.2(6) . . . . ?
C91 N7 N8 N9 -1.2(8) . . . . ?
Pd3 N7 N8 N9 170.9(5) . . . . ?
N7 N8 N9 C96 0.8(8) . . . . ?
N7 N8 N9 Pd1 -171.0(4) . . . . ?
C91 C96 N9 N8 -0.2(9) . . . . ?
C95 C96 N9 N8 178.6(10) . . . . ?
C91 C96 N9 Pd1 170.7(5) . . . . ?
C95 C96 N9 Pd1 -10.4(15) . . . . ?
C12 C7 P1 C1 171.7(11) . . . . ?
C8 C7 P1 C1 -15.1(12) . . . . ?
C12 C7 P1 C13 57.1(12) . . . . ?
C8 C7 P1 C13 -129.7(10) . . . . ?
C12 C7 P1 Pd1 -63.9(12) . . . . ?
C8 C7 P1 Pd1 109.3(10) . . . . ?
C2 C1 P1 C7 113.8(8) . . . . ?
C6 C1 P1 C7 -66.1(9) . . . . ?
C2 C1 P1 C13 -129.2(8) . . . . ?
C6 C1 P1 C13 50.9(8) . . . . ?
C2 C1 P1 Pd1 -13.9(8) . . . . ?
C6 C1 P1 Pd1 166.2(7) . . . . ?
C14 C13 P1 C7 -175.8(7) . . . . ?
C14 C13 P1 C1 68.6(7) . . . . ?
C14 C13 P1 Pd1 -49.3(7) . . . . ?
C16 C15 P2 C21 35.7(9) . . . . ?
C20 C15 P2 C21 -149.7(7) . . . . ?
C16 C15 P2 C14 -79.5(8) . . . . ?
C20 C15 P2 C14 95.1(8) . . . . ?
C16 C15 P2 Pd1 162.0(7) . . . . ?
C20 C15 P2 Pd1 -23.4(8) . . . . ?
C26 C21 P2 C15 58.6(8) . . . . ?
C22 C21 P2 C15 -121.3(9) . . . . ?
C26 C21 P2 C14 172.7(7) . . . . ?
C22 C21 P2 C14 -7.3(10) . . . . ?
C26 C21 P2 Pd1 -65.9(8) . . . . ?
C22 C21 P2 Pd1 114.1(9) . . . . ?
C13 C14 P2 C15 -150.9(6) . . . . ?
C13 C14 P2 C21 95.8(7) . . . . ?
C13 C14 P2 Pd1 -29.8(7) . . . . ?
C34 C33 P3 C27 -67.6(8) . . . . ?
C38 C33 P3 C27 112.9(7) . . . . ?
C34 C33 P3 C40 48.6(7) . . . . ?
C38 C33 P3 C40 -130.9(7) . . . . ?
C34 C33 P3 Pd2 163.3(6) . . . . ?
C38 C33 P3 Pd2 -16.2(8) . . . . ?
C32 C27 P3 C33 -47.9(8) . . . . ?
C28 C27 P3 C33 136.0(8) . . . . ?
C32 C27 P3 C40 -160.2(7) . . . . ?
C28 C27 P3 C40 23.7(9) . . . . ?
C32 C27 P3 Pd2 80.0(7) . . . . ?
C28 C27 P3 Pd2 -96.1(8) . . . . ?
C39 C40 P3 C33 65.9(6) . . . . ?
C39 C40 P3 C27 179.0(5) . . . . ?
C39 C40 P3 Pd2 -54.8(6) . . . . ?
C52 C47 P4 C41 -139.7(7) . . . . ?
C48 C47 P4 C41 42.2(7) . . . . ?
C52 C47 P4 C39 -25.5(8) . . . . ?
C48 C47 P4 C39 156.4(6) . . . . ?
C52 C47 P4 Pd2 96.0(7) . . . . ?
C48 C47 P4 Pd2 -82.1(7) . . . . ?
C42 C41 P4 C47 64.4(8) . . . . ?
C46 C41 P4 C47 -114.6(8) . . . . ?
C42 C41 P4 C39 -50.2(8) . . . . ?
C46 C41 P4 C39 130.9(8) . . . . ?
C42 C41 P4 Pd2 -171.9(7) . . . . ?
C46 C41 P4 Pd2 9.2(8) . . . . ?
C40 C39 P4 C47 100.7(6) . . . . ?
C40 C39 P4 C41 -146.3(6) . . . . ?
C40 C39 P4 Pd2 -22.4(7) . . . . ?
C64 C59 P5 C53 108.7(12) . . . . ?
C60 C59 P5 C53 -70.4(12) . . . . ?
C64 C59 P5 C65 -138.6(12) . . . . ?
C60 C59 P5 C65 42.3(13) . . . . ?
C64 C59 P5 Pd3 -22.6(13) . . . . ?
C60 C59 P5 Pd3 158.3(10) . . . . ?
C54 C53 P5 C59 -30.8(9) . . . . ?
C58 C53 P5 C59 148.5(8) . . . . ?
C54 C53 P5 C65 -146.4(8) . . . . ?
C58 C53 P5 C65 32.9(8) . . . . ?
C54 C53 P5 Pd3 89.5(7) . . . . ?
C58 C53 P5 Pd3 -91.2(7) . . . . ?
C66 C65 P5 C59 74.0(10) . . . . ?
C66 C65 P5 C53 -172.9(9) . . . . ?
C66 C65 P5 Pd3 -39.9(9) . . . . ?
C68 C67 P6 C73 -125.1(9) . . . . ?
C72 C67 P6 C73 58.2(9) . . . . ?
C68 C67 P6 C66 119.4(10) . . . . ?
C72 C67 P6 C66 -57.3(10) . . . . ?
C68 C67 P6 Pd3 -0.9(10) . . . . ?
C72 C67 P6 Pd3 -177.6(7) . . . . ?
C78 C73 P6 C67 -151.3(7) . . . . ?
C74 C73 P6 C67 32.7(8) . . . . ?
C78 C73 P6 C66 -42.3(9) . . . . ?
C74 C73 P6 C66 141.7(8) . . . . ?
C78 C73 P6 Pd3 78.1(8) . . . . ?
C74 C73 P6 Pd3 -97.9(7) . . . . ?
C65 C66 P6 C67 -138.5(10) . . . . ?
C65 C66 P6 C73 108.7(10) . . . . ?
C65 C66 P6 Pd3 -11.2(11) . . . . ?
O10 C99 N10 C98 179.9(5) . . . . ?
O10 C99 N10 C97 -0.1(8) . . . . ?
O11 C102 N11 C100 -179.9(5) . . . . ?
O11 C102 N11 C101 0.2(7) . . . . ?
F2 C103 S1 O1 49(2) . . . . ?
F3 C103 S1 O1 -72(2) . . . . ?
F1 C103 S1 O1 170.4(19) . . . . ?
F2 C103 S1 O2 -72(2) . . . . ?
F3 C103 S1 O2 166.9(19) . . . . ?
F1 C103 S1 O2 49(2) . . . . ?
F2 C103 S1 O3 171(2) . . . . ?
F3 C103 S1 O3 50(2) . . . . ?
F1 C103 S1 O3 -67(2) . . . . ?
F2' C13' S1' O1' 58(2) . . . . ?
F3' C13' S1' O1' -62.8(19) . . . . ?
F1' C13' S1' O1' -177.0(19) . . . . ?
F2' C13' S1' O2' -65(2) . . . . ?
F3' C13' S1' O2' 174.8(19) . . . . ?
F1' C13' S1' O2' 61(2) . . . . ?
F2' C13' S1' O3' 178(2) . . . . ?
F3' C13' S1' O3' 58(2) . . . . ?
F1' C13' S1' O3' -57(2) . . . . ?
F4 C104 S2 O5 172.7(10) . . . . ?
F5 C104 S2 O5 -67.4(11) . . . . ?
F6 C104 S2 O5 52.5(11) . . . . ?
F4 C104 S2 O6 -67.1(10) . . . . ?
F5 C104 S2 O6 52.8(11) . . . . ?
F6 C104 S2 O6 172.7(9) . . . . ?
F4 C104 S2 O4 51.0(11) . . . . ?
F5 C104 S2 O4 170.8(10) . . . . ?
F6 C104 S2 O4 -69.3(11) . . . . ?
F7 C105 S3 O9 -177.2(10) . . . . ?
F9 C105 S3 O9 -56.1(11) . . . . ?
F8 C105 S3 O9 64.2(11) . . . . ?
F7 C105 S3 O7 -54.2(11) . . . . ?
F9 C105 S3 O7 67.0(11) . . . . ?
F8 C105 S3 O7 -172.7(10) . . . . ?
F7 C105 S3 O8 64.9(11) . . . . ?
F9 C105 S3 O8 -173.9(10) . . . . ?
F8 C105 S3 O8 -53.7(11) . . . . ?
O12 C108 N12 C106 179.9(5) . . . . ?
O12 C108 N12 C107 -0.1(7) . . . . ?
O14 C111 N13 C110 0.0(6) . . . . ?
O14 C111 N13 C109 -180.0(4) . . . . ?
O15 C114 N14 C112 0.2(8) . . . . ?
O15 C114 N14 C113 -179.9(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12 O1'^b 0.93 2.34 3.25(3) 167.4 . yes
C13 H13A O1'^b 0.97 2.68 3.48(2) 140.4 . yes
C13 H13B O15^d 0.97 2.58 3.34(3) 135.8 4_575 yes
C14 H14B O5^b 0.97 2.44 3.271(12) 143.1 3_577 yes
C34 H34 O4^b 0.93 2.50 3.418(13) 167.4 . yes
C40 H40A O6^b 0.97 2.47 3.351(11) 150.9 3_677 yes
C40 H40B O4^b 0.97 2.52 3.481(12) 170.0 . yes
C42 H42 O12^b 0.93 2.46 3.386(16) 176.2 . yes
C58 H58 O9^b 0.93 2.63 3.552(16) 174.1 4_675 yes
C60 H60 F5^b 0.93 2.57 3.116(17) 118.0 4_575 yes
C65 H65A O9^b 0.97 2.40 3.366(14) 171.0 4_675 yes
C66 H66B O12^b 0.97 2.51 3.469(14) 170.2 4_575 yes
C80 H80 O1^a 0.93 2.47 3.39(3) 173.9 . yes
C83 H83 O6^b 0.93 2.55 3.471(12) 172.8 3_677 yes
C86 H86 O6^b 0.93 2.61 3.540(12) 178.6 3_677 yes
C95 H95 O1^a 0.93 2.56 3.49(3) 176.0 . yes
C99 H99 N13^c 0.93 2.88 3.68(3) 144.9 4_675 yes
C101 H10D F7^b 0.96 2.63 3.55(3) 160.9 . yes
C107^b H10K^b F1'^b 0.96 2.37 3.09(3) 131.4 2_546 yes
O13^b H13D^b O11 0.91(2) 2.23(3) 2.95(2) 135(5) . yes
O13^b H13C^b N2 0.91(2) 2.56(14) 3.245(17) 132(15) . yes
O13^b H13C^b N5 0.91(2) 2.50(13) 3.250(15) 140(16) . yes
C12 H12 O1'^b 0.93 2.34 3.25(3) 167.4 . yes
C13 H13A O1'^b 0.97 2.68 3.48(2) 140.4 . yes
C13 H13B O15^d 0.97 2.58 3.34(3) 135.8 4_575 yes
C14 H14B O5^b 0.97 2.44 3.271(12) 143.1 3_577 yes
C34 H34 O4^b 0.93 2.50 3.418(13) 167.4 . yes
C40 H40A O6^b 0.97 2.47 3.351(11) 150.9 3_677 yes
C40 H40B O4^b 0.97 2.52 3.481(12) 170.0 . yes
C42 H42 O12^b 0.93 2.46 3.386(16) 176.2 . yes
C58 H58 O9^b 0.93 2.63 3.552(16) 174.1 4_675 yes
C60 H60 F5^b 0.93 2.57 3.116(17) 118.0 4_575 yes
C65 H65A O9^b 0.97 2.40 3.366(14) 171.0 4_675 yes
C66 H66B O12^b 0.97 2.51 3.469(14) 170.2 4_575 yes
C80 H80 O1^a 0.93 2.47 3.39(3) 173.9 . yes
C83 H83 O6^b 0.93 2.55 3.471(12) 172.8 3_677 yes
C86 H86 O6^b 0.93 2.61 3.540(12) 178.6 3_677 yes
C95 H95 O1^a 0.93 2.56 3.49(3) 176.0 . yes
C99 H99 N13^c 0.93 2.88 3.68(3) 144.9 4_675 yes
C101 H10D F7^b 0.96 2.63 3.55(3) 160.9 . yes
C107^b H10K^b F1'^b 0.96 2.37 3.09(3) 131.4 2_546 yes
O13^b H13D^b O11 0.91(2) 2.23(3) 2.95(2) 135(5) . yes
O13^b H13C^b N2 0.91(2) 2.56(14) 3.245(17) 132(15) . yes
O13^b H13C^b N5 0.91(2) 2.50(13) 3.250(15) 140(16) . yes

_refine_diff_density_max         2.692
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.128

