# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Pd2Zn2
_database_code_depnum_ccdc_archive 'CCDC 2166499'
loop_
_audit_author_name
_audit_author_address
'Martin Boerner'
;Leipzig University
Germany
;
_audit_update_record             
;
2022-04-20 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;
_audit_creation_date             2022-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Pd2Zn2(1)4](OTf)8'
_chemical_formula_moiety         
'5(C H2 Cl2), C124 H112 N28 P4 Pd2 Zn2, 8(C F3 O3 S), 5(C2 H3 N)'
_chemical_formula_sum            'C150 H142 Cl12 F24 N34 O24 P4 Pd2 S8 Zn2'
_chemical_formula_weight         4410.27
_chemical_melting_point          ?
# start Validation Reply Form
_vrf_PLAT430_sv-1600             
;
PROBLEM: Short Inter D...A Contact O9A ..N7 . 2.74 Ang.
RESPONSE: These alerts concern the oxygen atoms of a disordered triflate anion CF3SO3.
There is no hydrogen bonding involved between oxygen atom and nitrogen.
;
_vrf_PLAT973_sv-1600             
;
PROBLEM: Check Calcd Positive Resid. Density on Pd1 1.53 eA-3
RESPONSE: The large residual densities all locate around on Pd
heavy atoms in the range of 0.7-0.8 angstrom. This should originate 
from the absorption correction or Fourier trucation error.
;
# end Validation Reply Form

_extra_info                      
;
To avoid confusion: apostrophe labeled atom are not symmetry related. They are just labeled in comparison
to NMR labels and for clarity. CIF labeling differs from presented labeling in figures.
;

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'
Cl Cl 0.3639 0.7018 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   18.2836(3)
_cell_length_b                   25.6217(3)
_cell_length_c                   39.2969(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.9460(10)
_cell_angle_gamma                90
_cell_volume                     18273.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    78722
_cell_measurement_temperature    180
_cell_measurement_theta_max      70.99
_cell_measurement_theta_min      3.45
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.339
_exptl_absorpt_coefficient_mu    5.513
_exptl_absorpt_correction_T_max  0.7570
_exptl_absorpt_correction_T_min  0.0149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8928
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1360
0 -1 -2 0.1180
-1 -7 13 0.0590
0 0 1 0.0630
0 1 2 0.1320
0 8 -1 0.1850
-17 1 2 0.0440
9 0 -1 0.0050

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            139978
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.000
_diffrn_reflns_theta_min         3.450
_diffrn_ambient_temperature      180
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
 2199 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23389
_reflns_number_total             33201
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)'
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2579
_refine_ls_number_reflns         33201
_refine_ls_number_restraints     523
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0926
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1828P)²+29.8465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2468
_refine_ls_wR_factor_ref         0.2792
_refine_special_details          
'Olex2 solvent mask: A solvent mask was calculated and 296 electrons were  found in a volume of 996Å³ in 2 voids per unit cell.  This is consistent with the presence of  1[CH2Cl2], 1[C2H3N] per Formula Unit  which account for 256 electrons  per unit cell.'
_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
 C74-S6 = C75-S6A
 1.82 with sigma of 0.02
 C76-F13 = C76-F14 = C76-F15
 1.32 with sigma of 0.02
 S6-O7 = S6-O8 = S6-O9
 1.44 with sigma of 0.02
 C77-S4A
 1.82 with sigma of 0.02
 C79-F1A = C79-F2A = C79-F6A
 1.33 with sigma of 0.02
 C79-S1A
 1.82 with sigma of 0.02
 C78-S1
 1.82 with sigma of 0.02
 C85-S8
 1.82 with sigma of 0.02
 F13-F14 \\sim F14-F15 \\sim F15-F13
 with sigma of 0.04
 C76-F13 \\sim C76-F14 \\sim C76-F15
 with sigma of 0.02
 S4-O10 \\sim S4-O14 \\sim S4-O15
 with sigma of 0.02
 C70-Cl7 \\sim C70-Cl8
 with sigma of 0.02
 C77-F13A \\sim C77-F14A \\sim C77-F15A
 with sigma of 0.02
 C77-O10A \\sim C77-O14A \\sim C77-O15A
 with sigma of 0.04
 S4A-F13A \\sim S4A-F14A \\sim S4A-F15A
 with sigma of 0.04
 F13A-F14A \\sim F14A-F15A \\sim F15A-F13A
 with sigma of 0.04
 S4A-O10A \\sim S4A-O14A \\sim S4A-O15A
 with sigma of 0.02
 O10A-O14A \\sim O14A-O15A \\sim O10A-O15A
 with sigma of 0.04
 F1A-F2A \\sim F2A-F6A \\sim F6A-F1A
 with sigma of 0.04
 S1A-O1A \\sim S1A-O2A \\sim S1A-O3A
 with sigma of 0.02
 O1A-O2A \\sim O2A-O3A \\sim O1A-O3A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C73 \\sim F7A \\sim F8A \\sim F9A \\sim O4A \\sim O5A \\sim O6A \\sim S2A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C70 \\sim Cl7 \\sim Cl8: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C76 \\sim F13A \\sim F14A \\sim F15A \\sim O10A \\sim O14A \\sim O15A \\sim
S4A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C71 \\sim F10 \\sim F11 \\sim F12 \\sim O11 \\sim O12 \\sim O13 \\sim S3:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C79 \\sim F1A \\sim F2A \\sim F6A \\sim O1A \\sim O2A \\sim O3A \\sim S1A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F1 \\sim F1A \\sim F2 \\sim F2A \\sim F6 \\sim F6A \\sim F21: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C85 \\sim F19 \\sim F20 \\sim F21 \\sim O20 \\sim O21 \\sim O22 \\sim S8:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C75) = Uanis(C74)
Uanis(C79) = Uanis(C78)
Uanis(C82) = Uanis(C85)
Uanis(F19) = Uanis(F21)
4. Rigid body (RIGU) restrains
 C76, F13, F14, F15, O10, O14, O15, S4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C70, Cl7, Cl8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, F13A, F14A, F15A, O10A, O14A, O15A, S4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F1A, F2, F2A, F6, F6A, F21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C79, F1A, F2A, F6A, O1A, O2A, O3A, S1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C78, F1, F2, F6, O1, O2, O3, S1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C79)=Sof(F1A)=Sof(F2A)=Sof(F6A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(S1A)=1-
 FVAR(1)
 Sof(C78)=Sof(F1)=Sof(F2)=Sof(F6)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(S1)=FVAR(1)
 Sof(C75)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(O7A)=Sof(O8A)=Sof(O9A)=Sof(S6A)=1-
 FVAR(2)
 Sof(C74)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(O7)=Sof(O8)=Sof(O9)=Sof(S6)=FVAR(2)
 Sof(C77)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(O10A)=Sof(O14A)=Sof(O15A)=Sof(S4A)=
 1-FVAR(3)
 Sof(C76)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(O10)=Sof(O14)=Sof(O15)=Sof(S4)=FVAR(3)
 Sof(C73)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(S2A)=1-
 FVAR(4)
 Sof(C72)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S2)=FVAR(4)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(5)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C83(H83A,H83B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C2'(H2'), C02D(H02D), C02N(H02N), C02P(H02P), C02R(H02R), C03E(H03E),
 C03F(H03F), C03G(H03G), C03Q(H03Q), C04B(H04B), C04E(H04E), C04M(H04M),
 C04N(H04N), C04U(H04U), C04Y(H04Y), C5(H5), C5'(H5'), C05F(H05F), C9(H9),
 C9'(H9'), C11(H11), C11'(H11'), C12(H12), C12'(H12'), C13(H13), C13'(H13'),
 C14(H14), C14'(H14'), C15(H15), C15'(H15'), C17(H17), C17'(H17'), C18(H18),
 C18'(H18'), C19(H19), C19'(H19'), C20(H20), C20'(H20'), C23(H23), C23'(H23'),
 C24(H24), C24'(H24'), C25(H25), C25'(H25'), C26(H26), C26'(H26'), C27(H27),
 C27'(H27'), C29(H29), C29'(H29'), C30(H30), C30'(H30'), C31(H31), C31'(H31'),
 C32(H32), C32'(H32'), C33(H33), C33'(H33'), C34(H34), C34'(H34'), C36(H36),
 C036(H036), C36'(H36'), C040(H040), C41(H41), C041(H041), C43(H43), C44(H44),
 C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C052(H052),
 C52(H52), C054(H054), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
 C61(H61), C62(H62), C63(H63), C64(H64), C65(H65)
6.c Idealised Me refined as rotating group:
 C04K(H04A,H04C,H04D), C7(H7A,H7B,H7C), C7'(H7'A,H7'B,H7'C), C8(H8A,H8B,H8C),
 C8'(H8'A,H8'B,H8'C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C045(H04F,H04G,H04H), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C),
 C81(H81A,H81B,H81C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.5450(4) 0.5184(3) 0.22670(18) 0.0528(16) Uani 1 1 d . . . . .
H2 H 0.547013 0.531390 0.249448 0.063 Uiso 1 1 calc R U . . .
C2' C 0.7273(5) 0.4172(3) 0.2722(2) 0.0630(19) Uani 1 1 d . . . . .
H2' H 0.722033 0.406236 0.248892 0.076 Uiso 1 1 calc R U . . .
C02B C 0.4730(4) 0.4872(3) 0.29469(17) 0.0531(16) Uani 1 1 d . . . . .
C02C C 0.3348(4) 0.5162(3) 0.33543(17) 0.0522(15) Uani 1 1 d . . . . .
C02D C 0.4507(4) 0.3292(3) 0.52499(19) 0.0553(16) Uani 1 1 d . . . . .
H02D H 0.466947 0.362922 0.532491 0.066 Uiso 1 1 calc R U . . .
C02J C 0.4431(4) 0.2863(3) 0.54888(17) 0.0530(15) Uani 1 1 d . . . . .
C02N C 0.3026(5) 0.6216(3) 0.3475(2) 0.0649(19) Uani 1 1 d . . . . .
H02N H 0.289865 0.656942 0.351113 0.078 Uiso 1 1 calc R U . . .
C02P C 0.3392(4) 0.4602(3) 0.32771(18) 0.0546(16) Uani 1 1 d . . . . .
H02P H 0.335496 0.448020 0.304742 0.066 Uiso 1 1 calc R U . . .
C02R C 0.2839(5) 0.5825(3) 0.36916(19) 0.0619(18) Uani 1 1 d . . . . .
H02R H 0.259720 0.591272 0.388443 0.074 Uiso 1 1 calc R U . . .
C03E C 0.3400(4) 0.6079(3) 0.32062(18) 0.0581(17) Uani 1 1 d . . . . .
H03E H 0.354387 0.634452 0.305924 0.070 Uiso 1 1 calc R U . . .
C03F C 0.4668(5) 0.4419(3) 0.2752(2) 0.0647(19) Uani 1 1 d . . . . .
H03F H 0.432047 0.440073 0.255230 0.078 Uiso 1 1 calc R U . . .
C03G C 0.4198(5) 0.2040(3) 0.5899(2) 0.066(2) Uani 1 1 d . . . . .
H03G H 0.411696 0.174659 0.603738 0.080 Uiso 1 1 calc R U . . .
C03O C 0.4753(4) 0.6018(3) 0.28182(19) 0.0534(15) Uani 1 1 d . . . . .
C03Q C 0.5220(5) 0.4895(3) 0.3246(2) 0.0623(18) Uani 1 1 d . . . . .
H03Q H 0.525978 0.520203 0.338195 0.075 Uiso 1 1 calc R U . . .
C4 C 0.6050(5) 0.4921(3) 0.18235(19) 0.0564(17) Uani 1 1 d . . . . .
C4' C 0.7334(5) 0.4834(3) 0.31094(19) 0.0580(17) Uani 1 1 d . . . . .
C04B C 0.4531(5) 0.2940(3) 0.5839(2) 0.0631(19) Uani 1 1 d . . . . .
H04B H 0.467920 0.326897 0.593569 0.076 Uiso 1 1 calc R U . . .
C04E C 0.5116(5) 0.3991(3) 0.2849(2) 0.071(2) Uani 1 1 d . . . . .
H04E H 0.508080 0.368143 0.271498 0.085 Uiso 1 1 calc R U . . .
C04K C 0.4573(5) 0.4075(3) 0.47569(18) 0.0580(18) Uani 1 1 d . . . . .
H04A H 0.465644 0.425650 0.454526 0.087 Uiso 1 1 calc R U . . .
H04C H 0.503076 0.407307 0.491511 0.087 Uiso 1 1 calc R U . . .
H04D H 0.418800 0.425666 0.486392 0.087 Uiso 1 1 calc R U . . .
C04M C 0.5252(6) 0.6738(3) 0.2539(2) 0.076(2) Uani 1 1 d . . . . .
H04M H 0.530353 0.692675 0.233493 0.091 Uiso 1 1 calc R U . . .
C04N C 0.4402(5) 0.2508(3) 0.6048(2) 0.069(2) Uani 1 1 d . . . . .
H04N H 0.445853 0.254250 0.628994 0.082 Uiso 1 1 calc R U . . .
C04U C 0.5089(5) 0.6196(3) 0.3136(2) 0.0635(19) Uani 1 1 d . . . . .
H04U H 0.502790 0.601252 0.334064 0.076 Uiso 1 1 calc R U . . .
C04Y C 0.5614(5) 0.4025(3) 0.3144(2) 0.070(2) Uani 1 1 d . . . . .
H04Y H 0.593203 0.373902 0.320770 0.084 Uiso 1 1 calc R U . . .
C5 C 0.5382(4) 0.4796(3) 0.16361(18) 0.0563(17) Uani 1 1 d . . . . .
H5 H 0.536074 0.465452 0.141162 0.068 Uiso 1 1 calc R U . . .
C5' C 0.7491(5) 0.4482(3) 0.33763(18) 0.0596(18) Uani 1 1 d . . . . .
H5' H 0.759348 0.459110 0.360826 0.072 Uiso 1 1 calc R U . . .
C05F C 0.5577(6) 0.6921(4) 0.2847(3) 0.083(3) Uani 1 1 d . . . . .
H05F H 0.584723 0.723802 0.285746 0.099 Uiso 1 1 calc R U . . .
C6 C 0.4751(4) 0.4882(3) 0.17857(18) 0.0533(16) Uani 1 1 d . . . . .
C6' C 0.7487(4) 0.3957(3) 0.32813(19) 0.0570(17) Uani 1 1 d . . . . .
C7 C 0.6788(6) 0.4726(5) 0.1334(2) 0.094(3) Uani 1 1 d . . . . .
H7A H 0.710147 0.497983 0.123353 0.141 Uiso 1 1 calc R U . . .
H7B H 0.629775 0.472377 0.120184 0.141 Uiso 1 1 calc R U . . .
H7C H 0.700788 0.437783 0.132785 0.141 Uiso 1 1 calc R U . . .
C7' C 0.7301(7) 0.5594(3) 0.3509(2) 0.083(3) Uani 1 1 d . . . . .
H7'A H 0.685297 0.579513 0.353085 0.124 Uiso 1 1 calc R U . . .
H7'B H 0.772978 0.582581 0.354207 0.124 Uiso 1 1 calc R U . . .
H7'C H 0.735485 0.531806 0.368303 0.124 Uiso 1 1 calc R U . . .
C8 C 0.3993(5) 0.4420(3) 0.1320(2) 0.0624(18) Uani 1 1 d . . . . .
H8A H 0.353472 0.422042 0.131347 0.094 Uiso 1 1 calc R U . . .
H8B H 0.441149 0.417944 0.132881 0.094 Uiso 1 1 calc R U . . .
H8C H 0.397593 0.463655 0.111311 0.094 Uiso 1 1 calc R U . . .
C8' C 0.7559(6) 0.3024(3) 0.3440(2) 0.068(2) Uani 1 1 d . . . . .
H8'A H 0.719442 0.284864 0.356396 0.102 Uiso 1 1 calc R U . . .
H8'B H 0.804487 0.286697 0.350494 0.102 Uiso 1 1 calc R U . . .
H8'C H 0.741960 0.298308 0.319277 0.102 Uiso 1 1 calc R U . . .
C9 C 0.7985(5) 0.4920(4) 0.1846(2) 0.070(2) Uani 1 1 d . . . . .
H9 H 0.807997 0.479571 0.162753 0.083 Uiso 1 1 calc R U . . .
C9' C 0.7201(5) 0.6170(3) 0.2900(2) 0.0609(18) Uani 1 1 d . . . . .
H9' H 0.720937 0.635372 0.311031 0.073 Uiso 1 1 calc R U . . .
C10 C 0.8581(5) 0.5054(3) 0.2113(2) 0.0650(19) Uani 1 1 d . . . . .
C10' C 0.7185(5) 0.6436(3) 0.2567(2) 0.0617(18) Uani 1 1 d . . . . .
C11 C 0.9319(6) 0.4967(4) 0.2073(3) 0.085(3) Uani 1 1 d . . . . .
H11 H 0.945254 0.482677 0.186549 0.102 Uiso 1 1 calc R U . . .
C11' C 0.7217(6) 0.6973(3) 0.2547(2) 0.074(2) Uani 1 1 d . . . . .
H11' H 0.724106 0.718089 0.274838 0.089 Uiso 1 1 calc R U . . .
C12 C 0.9849(5) 0.5089(4) 0.2339(3) 0.080(2) Uani 1 1 d . . . . .
H12 H 1.035449 0.502520 0.232098 0.096 Uiso 1 1 calc R U . . .
C12' C 0.7214(6) 0.7201(4) 0.2229(3) 0.082(3) Uani 1 1 d . . . . .
H12' H 0.724552 0.756930 0.220793 0.098 Uiso 1 1 calc R U . . .
C13 C 0.9632(6) 0.5308(4) 0.2638(3) 0.082(3) Uani 1 1 d . . . . .
H13 H 0.998665 0.540180 0.282493 0.098 Uiso 1 1 calc R U . . .
C13' C 0.7165(6) 0.6896(4) 0.1951(3) 0.082(3) Uani 1 1 d . . . . .
H13' H 0.715512 0.704985 0.173074 0.098 Uiso 1 1 calc R U . . .
C14 C 0.8894(5) 0.5384(4) 0.2654(2) 0.074(2) Uani 1 1 d . . . . .
H14 H 0.874972 0.553166 0.285744 0.088 Uiso 1 1 calc R U . . .
C14' C 0.7128(5) 0.6350(3) 0.1983(2) 0.069(2) Uani 1 1 d . . . . .
H14' H 0.709917 0.613936 0.178260 0.083 Uiso 1 1 calc R U . . .
C15 C 0.2869(5) 0.5003(3) 0.15343(18) 0.0594(18) Uani 1 1 d . . . . .
H15 H 0.288963 0.484340 0.131733 0.071 Uiso 1 1 calc R U . . .
C15' C 0.7818(4) 0.3407(3) 0.41032(19) 0.0544(16) Uani 1 1 d . . . . .
H15' H 0.772867 0.304677 0.405748 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2173(5) 0.5225(3) 0.15920(19) 0.0629(19) Uani 1 1 d . . . . .
C16' C 0.8041(4) 0.3590(3) 0.44569(19) 0.0530(15) Uani 1 1 d . . . . .
C17 C 0.1648(5) 0.5236(4) 0.1305(2) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.177862 0.510810 0.109362 0.089 Uiso 1 1 calc R U . . .
C17' C 0.8459(4) 0.4061(3) 0.4503(2) 0.0595(17) Uani 1 1 d . . . . .
H17' H 0.855229 0.425937 0.430818 0.071 Uiso 1 1 calc R U . . .
C18 C 0.0939(6) 0.5427(4) 0.1316(2) 0.078(2) Uani 1 1 d . . . . .
H18 H 0.058391 0.541027 0.111913 0.094 Uiso 1 1 calc R U . . .
C18' C 0.8729(5) 0.4228(3) 0.4826(2) 0.0627(18) Uani 1 1 d . . . . .
H18' H 0.901420 0.453880 0.485202 0.075 Uiso 1 1 calc R U . . .
C19 C 0.0756(5) 0.5642(3) 0.1619(2) 0.069(2) Uani 1 1 d . . . . .
H19 H 0.027963 0.578552 0.162949 0.083 Uiso 1 1 calc R U . . .
C19' C 0.8590(5) 0.3954(3) 0.5110(2) 0.0619(18) Uani 1 1 d . . . . .
H19' H 0.878217 0.407290 0.533229 0.074 Uiso 1 1 calc R U . . .
C20 C 0.1265(5) 0.5645(3) 0.1900(2) 0.066(2) Uani 1 1 d . . . . .
H20 H 0.113260 0.578505 0.210788 0.080 Uiso 1 1 calc R U . . .
C20' C 0.8168(4) 0.3499(3) 0.50737(19) 0.0544(16) Uani 1 1 d . . . . .
H20' H 0.808053 0.330794 0.527191 0.065 Uiso 1 1 calc R U . . .
C21 C 0.1973(5) 0.5452(3) 0.18948(18) 0.0594(17) Uani 1 1 d . . . . .
C21' C 0.7872(4) 0.3321(3) 0.47515(18) 0.0494(14) Uani 1 1 d . . . . .
C022 C 0.3578(4) 0.5560(3) 0.31418(16) 0.0505(15) Uani 1 1 d . . . . .
C22 C 0.2502(5) 0.6176(3) 0.24207(18) 0.0571(17) Uani 1 1 d . . . . .
C22' C 0.6887(4) 0.2819(3) 0.51546(17) 0.0515(15) Uani 1 1 d . . . . .
C23 C 0.1959(5) 0.6395(3) 0.2589(2) 0.068(2) Uani 1 1 d . . . . .
H23 H 0.158086 0.617979 0.265894 0.082 Uiso 1 1 calc R U . . .
C23' C 0.7076(5) 0.2406(3) 0.5385(2) 0.066(2) Uani 1 1 d . . . . .
H23' H 0.734505 0.211526 0.531531 0.079 Uiso 1 1 calc R U . . .
C24 C 0.1960(6) 0.6923(4) 0.2658(2) 0.078(2) Uani 1 1 d . . . . .
H24 H 0.158477 0.707010 0.277571 0.094 Uiso 1 1 calc R U . . .
C24' C 0.6874(6) 0.2422(4) 0.5707(2) 0.082(3) Uani 1 1 d . . . . .
H24' H 0.699760 0.213887 0.585874 0.098 Uiso 1 1 calc R U . . .
C25 C 0.2508(6) 0.7238(4) 0.2556(3) 0.084(3) Uani 1 1 d . . . . .
H25 H 0.251939 0.759900 0.261155 0.101 Uiso 1 1 calc R U . . .
C25' C 0.6498(6) 0.2837(4) 0.5815(2) 0.077(3) Uani 1 1 d . . . . .
H25' H 0.636240 0.284102 0.604110 0.093 Uiso 1 1 calc R U . . .
C26 C 0.3028(6) 0.7033(4) 0.2378(3) 0.080(3) Uani 1 1 d . . . . .
H26 H 0.339179 0.725329 0.230050 0.096 Uiso 1 1 calc R U . . .
C26' C 0.6314(5) 0.3255(4) 0.5594(2) 0.075(2) Uani 1 1 d . . . . .
H26' H 0.605765 0.354649 0.567080 0.091 Uiso 1 1 calc R U . . .
C27 C 0.3031(5) 0.6501(3) 0.2309(2) 0.0627(18) Uani 1 1 d . . . . .
H27 H 0.339842 0.635916 0.218477 0.075 Uiso 1 1 calc R U . . .
C27' C 0.6502(5) 0.3246(3) 0.5265(2) 0.0597(17) Uani 1 1 d . . . . .
H27' H 0.637009 0.352875 0.511403 0.072 Uiso 1 1 calc R U . . .
C28 C 0.2076(4) 0.5066(3) 0.25785(18) 0.0554(16) Uani 1 1 d . . . . .
C28' C 0.6484(4) 0.3030(3) 0.44040(18) 0.0508(15) Uani 1 1 d . . . . .
C29 C 0.1927(6) 0.4565(3) 0.2454(2) 0.072(2) Uani 1 1 d . . . . .
H29 H 0.207740 0.446556 0.224017 0.087 Uiso 1 1 calc R U . . .
C29' C 0.6198(4) 0.2699(3) 0.41393(19) 0.0570(16) Uani 1 1 d . . . . .
H29' H 0.635388 0.234566 0.413846 0.068 Uiso 1 1 calc R U . . .
C30 C 0.1563(6) 0.4212(4) 0.2637(3) 0.083(3) Uani 1 1 d . . . . .
H30 H 0.146604 0.386806 0.255245 0.100 Uiso 1 1 calc R U . . .
C30' C 0.5690(4) 0.2883(3) 0.3878(2) 0.0596(17) Uani 1 1 d . . . . .
H30' H 0.549030 0.265641 0.369889 0.072 Uiso 1 1 calc R U . . .
C31 C 0.1338(5) 0.4367(4) 0.2951(3) 0.077(2) Uani 1 1 d . . . . .
H31 H 0.107194 0.412971 0.307468 0.092 Uiso 1 1 calc R U . . .
C31' C 0.5474(5) 0.3400(3) 0.3880(2) 0.0643(19) Uani 1 1 d . . . . .
H31' H 0.512313 0.352513 0.370022 0.077 Uiso 1 1 calc R U . . .
C32 C 0.1497(5) 0.4857(4) 0.3081(2) 0.071(2) Uani 1 1 d . . . . .
H32 H 0.135755 0.495144 0.329767 0.085 Uiso 1 1 calc R U . . .
C32' C 0.5751(5) 0.3735(3) 0.4132(2) 0.0642(19) Uani 1 1 d . . . . .
H32' H 0.559452 0.408821 0.412671 0.077 Uiso 1 1 calc R U . . .
C33 C 0.1865(5) 0.5218(3) 0.2894(2) 0.0630(18) Uani 1 1 d . . . . .
H33 H 0.196931 0.555984 0.298028 0.076 Uiso 1 1 calc R U . . .
C33' C 0.6263(4) 0.3559(3) 0.43967(19) 0.0555(16) Uani 1 1 d . . . . .
H33' H 0.646304 0.379213 0.457167 0.067 Uiso 1 1 calc R U . . .
C34 C 0.5646(4) 0.2039(2) 0.47376(16) 0.0464(14) Uani 1 1 d . . . . .
H34 H 0.576464 0.239177 0.479461 0.056 Uiso 1 1 calc R U . . .
C34' C 0.3687(4) 0.2664(3) 0.40142(18) 0.0539(16) Uani 1 1 d . . . . .
H34' H 0.360370 0.229922 0.399239 0.065 Uiso 1 1 calc R U . . .
C35 C 0.4783(4) 0.1397(3) 0.46428(16) 0.0485(14) Uani 1 1 d . . . . .
C35' C 0.3627(4) 0.3462(3) 0.37658(18) 0.0525(15) Uani 1 1 d . . . . .
C36 C 0.5317(4) 0.1043(3) 0.45836(18) 0.0507(15) Uani 1 1 d . . . . .
H36 H 0.519938 0.068788 0.453313 0.061 Uiso 1 1 calc R U . . .
C036 C 0.4851(5) 0.6282(3) 0.2521(2) 0.0640(19) Uani 1 1 d . . . . .
H036 H 0.464255 0.614917 0.230487 0.077 Uiso 1 1 calc R U . . .
C36' C 0.3881(4) 0.3689(3) 0.40828(18) 0.0525(15) Uani 1 1 d . . . . .
H36' H 0.392943 0.405666 0.410840 0.063 Uiso 1 1 calc R U . . .
C37 C 0.6025(4) 0.1222(3) 0.46004(17) 0.0495(14) Uani 1 1 d . . . . .
C37' C 0.4054(4) 0.3359(3) 0.43529(17) 0.0512(15) Uani 1 1 d . . . . .
C38 C 0.3778(5) 0.0724(3) 0.4588(3) 0.072(2) Uani 1 1 d . . . . .
H38A H 0.411949 0.051609 0.446911 0.108 Uiso 1 1 calc R U . . .
H38B H 0.329373 0.073113 0.444983 0.108 Uiso 1 1 calc R U . . .
H38C H 0.373126 0.056691 0.481141 0.108 Uiso 1 1 calc R U . . .
C39 C 0.6494(14) 0.0315(11) 0.4504(19) 0.091(13) Uani 0.58(10) 1 d . . P A 1
H39A H 0.597114 0.023443 0.444006 0.136 Uiso 0.58(10) 1 calc R U P A 1
H39B H 0.667163 0.013680 0.471848 0.136 Uiso 0.58(10) 1 calc R U P A 1
H39C H 0.677712 0.019725 0.432203 0.136 Uiso 0.58(10) 1 calc R U P A 1
C040 C 0.2999(5) 0.5310(3) 0.3632(2) 0.0622(18) Uani 1 1 d . . . . .
H040 H 0.286547 0.505037 0.378590 0.075 Uiso 1 1 calc R U . . .
C40 C 0.641(2) 0.045(2) 0.431(2) 0.097(13) Uani 0.42(10) 1 d . . P A 2
H40A H 0.588348 0.045625 0.422537 0.145 Uiso 0.42(10) 1 calc R U P A 2
H40B H 0.651490 0.011781 0.444008 0.145 Uiso 0.42(10) 1 calc R U P A 2
H40C H 0.670537 0.046578 0.412425 0.145 Uiso 0.42(10) 1 calc R U P A 2
C41 C 0.2912(5) 0.1569(3) 0.4726(2) 0.0620(18) Uani 1 1 d . . . . .
H41 H 0.271138 0.122647 0.472040 0.074 Uiso 1 1 calc R U . . .
C041 C 0.4110(5) 0.1999(3) 0.5548(2) 0.0629(19) Uani 1 1 d . . . . .
H041 H 0.396453 0.167164 0.544839 0.075 Uiso 1 1 calc R U . . .
C42 C 0.2461(4) 0.2034(3) 0.4771(2) 0.0591(17) Uani 1 1 d . . . . .
C43 C 0.1717(6) 0.1994(4) 0.4775(3) 0.092(3) Uani 1 1 d . . . . .
H43 H 0.148122 0.166355 0.476435 0.110 Uiso 1 1 calc R U . . .
C44 C 0.1327(6) 0.2437(4) 0.4793(4) 0.102(4) Uani 1 1 d . . . . .
H44 H 0.080946 0.242282 0.479813 0.123 Uiso 1 1 calc R U . . .
C45 C 0.1689(6) 0.2917(4) 0.4805(4) 0.098(4) Uani 1 1 d . . . . .
H45 H 0.141969 0.323364 0.480745 0.117 Uiso 1 1 calc R U . . .
C045 C 0.3284(6) 0.3531(3) 0.3132(2) 0.073(2) Uani 1 1 d . . . . .
H04F H 0.334244 0.315153 0.314567 0.109 Uiso 1 1 calc R U . . .
H04G H 0.361531 0.367404 0.297689 0.109 Uiso 1 1 calc R U . . .
H04H H 0.277350 0.361690 0.304485 0.109 Uiso 1 1 calc R U . . .
C46 C 0.2441(5) 0.2924(3) 0.4814(2) 0.068(2) Uani 1 1 d . . . . .
H46 H 0.268868 0.325078 0.483355 0.082 Uiso 1 1 calc R U . . .
C47 C 0.7833(4) 0.0754(3) 0.45924(19) 0.0562(17) Uani 1 1 d . . . . .
H47 H 0.768105 0.039951 0.457250 0.067 Uiso 1 1 calc R U . . .
C48 C 0.8616(4) 0.0840(3) 0.46236(18) 0.0535(16) Uani 1 1 d . . . . .
C49 C 0.9038(5) 0.0388(3) 0.4639(2) 0.0608(18) Uani 1 1 d . . . . .
H49 H 0.879459 0.006046 0.463660 0.073 Uiso 1 1 calc R U . . .
C50 C 0.9792(5) 0.0395(3) 0.4658(2) 0.0639(19) Uani 1 1 d . . . . .
H50 H 1.006110 0.007742 0.466186 0.077 Uiso 1 1 calc R U . . .
C51 C 1.0152(5) 0.0866(3) 0.4671(3) 0.073(2) Uani 1 1 d . . . . .
H51 H 1.067481 0.087750 0.468690 0.088 Uiso 1 1 calc R U . . .
C052 C 0.5652(5) 0.4460(4) 0.3342(2) 0.070(2) Uani 1 1 d . . . . .
H052 H 0.597807 0.446745 0.354920 0.084 Uiso 1 1 calc R U . . .
C52 C 0.9751(4) 0.1324(3) 0.4660(2) 0.066(2) Uani 1 1 d . . . . .
H52 H 1.000477 0.164839 0.467094 0.079 Uiso 1 1 calc R U . . .
C53 C 0.8978(4) 0.1322(3) 0.46331(18) 0.0547(16) Uani 1 1 d . . . . .
C054 C 0.5513(5) 0.6643(4) 0.3145(3) 0.075(2) Uani 1 1 d . . . . .
H054 H 0.576131 0.676161 0.335765 0.090 Uiso 1 1 calc R U . . .
C54 C 0.9097(4) 0.2403(3) 0.4796(2) 0.0555(16) Uani 1 1 d . . . . .
C55 C 0.9228(5) 0.2299(3) 0.5145(2) 0.071(2) Uani 1 1 d . . . . .
H55 H 0.902388 0.199515 0.523533 0.085 Uiso 1 1 calc R U . . .
C56 C 0.9659(5) 0.2638(4) 0.5363(3) 0.079(2) Uani 1 1 d . . . . .
H56 H 0.974709 0.256908 0.560183 0.095 Uiso 1 1 calc R U . . .
C57 C 0.9958(5) 0.3081(4) 0.5225(3) 0.087(3) Uani 1 1 d . . . . .
H57 H 1.025326 0.331418 0.537080 0.104 Uiso 1 1 calc R U . . .
C58 C 0.9829(5) 0.3181(4) 0.4881(3) 0.079(3) Uani 1 1 d . . . . .
H58 H 1.003254 0.348570 0.479191 0.095 Uiso 1 1 calc R U . . .
C59 C 0.9408(4) 0.2849(3) 0.4661(2) 0.0617(18) Uani 1 1 d . . . . .
H59 H 0.932985 0.291964 0.442236 0.074 Uiso 1 1 calc R U . . .
C60 C 0.8550(4) 0.1998(3) 0.40855(18) 0.0543(16) Uani 1 1 d . . . . .
C61 C 0.9195(5) 0.2108(3) 0.3946(2) 0.0646(19) Uani 1 1 d . . . . .
H61 H 0.962466 0.221723 0.408907 0.078 Uiso 1 1 calc R U . . .
C62 C 0.9203(6) 0.2057(4) 0.3595(2) 0.076(2) Uani 1 1 d . . . . .
H62 H 0.964155 0.213895 0.349825 0.091 Uiso 1 1 calc R U . . .
C63 C 0.8597(6) 0.1892(3) 0.3383(2) 0.078(3) Uani 1 1 d . . . . .
H63 H 0.861723 0.186314 0.314375 0.093 Uiso 1 1 calc R U . . .
C64 C 0.7946(5) 0.1766(3) 0.3520(2) 0.067(2) Uani 1 1 d . . . . .
H64 H 0.752936 0.164030 0.337567 0.080 Uiso 1 1 calc R U . . .
C65 C 0.7919(5) 0.1829(3) 0.38760(19) 0.0576(17) Uani 1 1 d . . . . .
H65 H 0.747730 0.175669 0.397219 0.069 Uiso 1 1 calc R U . . .
C66 C 0.9704(9) 0.3788(10) 0.3783(5) 0.138(7) Uani 1 1 d . . . . .
C67 C 0.9595(10) 0.4306(7) 0.3572(5) 0.143(6) Uani 1 1 d . . . . .
H67A H 0.923183 0.452647 0.366730 0.214 Uiso 1 1 calc R U . . .
H67B H 0.941953 0.422397 0.333227 0.214 Uiso 1 1 calc R U . . .
H67C H 1.006551 0.449273 0.358340 0.214 Uiso 1 1 calc R U . . .
C68 C -0.1049(12) 0.6777(10) 0.3357(6) 0.154(7) Uani 1 1 d . . . . .
C69 C -0.0752(11) 0.7217(10) 0.3621(6) 0.193(10) Uani 1 1 d . . . . .
H69A H -0.080262 0.755847 0.350842 0.289 Uiso 1 1 calc R U . . .
H69B H -0.023116 0.715203 0.370170 0.289 Uiso 1 1 calc R U . . .
H69C H -0.103682 0.721334 0.381696 0.289 Uiso 1 1 calc R U . . .
C70 C -0.0883(11) 0.6845(8) 0.2365(7) 0.188(9) Uani 1 1 d D U . . .
H70A H -0.109350 0.659828 0.252037 0.226 Uiso 1 1 calc R U . . .
H70B H -0.121093 0.686149 0.214529 0.226 Uiso 1 1 calc R U . . .
C71 C 0.1325(6) 0.3823(4) 0.0641(3) 0.089(3) Uani 1 1 d . U . . .
C72 C 0.5740(9) 0.1121(6) 0.5656(4) 0.076(4) Uani 0.642(14) 1 d . . P B 1
C73 C 0.6146(18) 0.0820(11) 0.5463(7) 0.074(7) Uani 0.358(14) 1 d . U P B 2
C74 C 0.4811(17) 0.131(7) 0.355(4) 0.084(16) Uani 0.425(10) 1 d D . P C 1
C75 C 0.4863(12) 0.140(5) 0.358(3) 0.084(16) Uani 0.575(10) 1 d D . P C 2
C76 C 0.2607(10) 0.3336(5) 0.1842(4) 0.111(4) Uani 0.723(11) 1 d D U P D 1
C77 C 0.3171(15) 0.3244(9) 0.1747(6) 0.124(10) Uani 0.277(11) 1 d D . P D 2
C78 C 0.8841(11) 0.6411(12) 0.1223(8) 0.124(4) Uani 0.593(9) 1 d D . P E 1
C79 C 0.8548(14) 0.6468(8) 0.1244(7) 0.124(4) Uani 0.407(9) 1 d D U P E 2
C80 C 0.7420(7) 0.7081(4) 0.3917(3) 0.091(3) Uani 1 1 d . . . . .
C81 C 0.7684(11) 0.7355(7) 0.4219(5) 0.160(7) Uani 1 1 d . . . . .
H81A H 0.820340 0.726738 0.428629 0.240 Uiso 1 1 calc R U . . .
H81B H 0.739522 0.725748 0.440355 0.240 Uiso 1 1 calc R U . . .
H81C H 0.763767 0.773139 0.417670 0.240 Uiso 1 1 calc R U . . .
C82 C 0.8266(9) 0.5754(5) 0.4473(3) 0.105(3) Uani 1 1 d . . . . .
C83 C 0.0771(9) 0.6160(7) 0.3722(4) 0.125(5) Uani 1 1 d . . . . .
H83A H 0.099188 0.581226 0.377542 0.150 Uiso 1 1 calc R U . . .
H83B H 0.025702 0.615291 0.377797 0.150 Uiso 1 1 calc R U . . .
C84 C 0.5967(5) 0.5261(4) 0.4362(2) 0.075(2) Uani 1 1 d . . . . .
C85 C 0.8338(9) 0.2889(4) 0.1552(3) 0.105(3) Uani 1 1 d D U . . .
C86 C 0.9034(12) 0.3334(7) 0.2632(5) 0.149(6) Uani 1 1 d . . . . .
H86A H 0.849624 0.331547 0.256268 0.179 Uiso 1 1 calc R U . . .
H86B H 0.927923 0.314398 0.245802 0.179 Uiso 1 1 calc R U . . .
C87 C 0.5803(13) 0.3220(7) 0.1738(5) 0.167(8) Uani 1 1 d . . . . .
H87A H 0.613983 0.339863 0.159662 0.200 Uiso 1 1 calc R U . . .
H87B H 0.529143 0.328141 0.163103 0.200 Uiso 1 1 calc R U . . .
C88 C 0.1520(10) 0.2986(7) 0.3761(5) 0.152(7) Uani 1 1 d . . . . .
H88A H 0.190766 0.272993 0.384264 0.182 Uiso 1 1 calc R U . . .
H88B H 0.107015 0.289522 0.386567 0.182 Uiso 1 1 calc R U . . .
C89 C 0.1082(7) 0.4825(5) 0.4250(3) 0.097(3) Uani 1 1 d . . . . .
C90 C 0.0750(7) 0.4503(5) 0.4507(3) 0.100(3) Uani 1 1 d . . . . .
H90A H 0.054508 0.473336 0.467074 0.150 Uiso 1 1 calc R U . . .
H90B H 0.112927 0.427972 0.462903 0.150 Uiso 1 1 calc R U . . .
H90C H 0.035605 0.428576 0.438982 0.150 Uiso 1 1 calc R U . . .
C91 C 0.2987(7) 0.5224(4) 0.4633(3) 0.094(3) Uani 1 1 d . . . . .
H91A H 0.258386 0.540156 0.449088 0.142 Uiso 1 1 calc R U . . .
H91B H 0.344757 0.527624 0.453315 0.142 Uiso 1 1 calc R U . . .
H91C H 0.303637 0.536852 0.486520 0.142 Uiso 1 1 calc R U . . .
C92 C 0.2825(6) 0.4662(5) 0.4646(3) 0.087(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1336(4) 0.2947(2) 0.33208(14) 0.1677(19) Uani 1 1 d . . . . .
Cl2 Cl 0.1808(3) 0.3605(3) 0.38902(17) 0.191(3) Uani 1 1 d . . . . .
Cl3 Cl 0.5989(3) 0.25361(17) 0.17445(12) 0.1404(14) Uani 1 1 d . . . . .
Cl4 Cl 0.5913(4) 0.3479(4) 0.2145(2) 0.264(5) Uani 1 1 d . . . . .
Cl5 Cl 0.9293(5) 0.3956(3) 0.2633(2) 0.266(5) Uani 1 1 d . . . . .
Cl6 Cl 0.9225(4) 0.3044(2) 0.29988(18) 0.194(2) Uani 1 1 d . . . . .
Cl7 Cl 0.0023(5) 0.6655(3) 0.22963(19) 0.222(3) Uani 1 1 d D U . . .
Cl8 Cl -0.0760(8) 0.7495(6) 0.2560(4) 0.382(7) Uani 1 1 d D U . . .
Cl9 Cl 0.1281(3) 0.66442(17) 0.39759(9) 0.1386(14) Uani 1 1 d . . . . .
Cl10 Cl 0.0774(2) 0.62957(18) 0.32861(9) 0.1295(12) Uani 1 1 d . . . . .
F1 F 0.8925(15) 0.6641(11) 0.1508(6) 0.172(8) Uani 0.593(9) 1 d . U P E 1
F1A F 0.9210(14) 0.6543(17) 0.1129(9) 0.170(10) Uani 0.407(9) 1 d D U P E 2
F2 F 0.9012(13) 0.6758(10) 0.0964(6) 0.166(7) Uani 0.593(9) 1 d . U P E 1
F2A F 0.8622(16) 0.6437(17) 0.1587(6) 0.165(10) Uani 0.407(9) 1 d D U P E 2
F3 F 0.441(2) 0.1055(14) 0.3375(13) 0.22(3) Uani 0.425(10) 1 d . . P C 1
F3A F 0.4641(12) 0.1730(7) 0.3742(8) 0.188(13) Uani 0.575(10) 1 d . . P C 2
F4 F 0.4762(9) 0.1838(5) 0.3404(4) 0.087(4) Uani 0.425(10) 1 d . . P C 1
F4A F 0.4789(7) 0.0906(5) 0.3772(3) 0.102(4) Uani 0.575(10) 1 d . . P C 2
F5 F 0.4487(10) 0.1451(10) 0.3817(5) 0.108(7) Uani 0.425(10) 1 d . . P C 1
F5A F 0.4490(11) 0.1175(10) 0.3288(4) 0.110(7) Uani 0.575(10) 1 d . . P C 2
F6 F 0.9340(11) 0.6019(12) 0.1190(6) 0.201(9) Uani 0.593(9) 1 d . U P E 1
F6A F 0.8022(15) 0.6802(10) 0.1115(7) 0.154(8) Uani 0.407(9) 1 d D U P E 2
F7 F 0.6458(8) 0.1011(6) 0.5709(4) 0.116(5) Uani 0.642(14) 1 d . . P B 1
F7A F 0.6663(13) 0.0675(13) 0.5680(5) 0.113(8) Uani 0.358(14) 1 d . U P B 2
F8 F 0.5554(8) 0.1268(5) 0.5951(3) 0.091(3) Uani 0.642(14) 1 d . . P B 1
F8A F 0.6167(14) 0.1272(7) 0.5360(4) 0.095(7) Uani 0.358(14) 1 d . U P B 2
F9 F 0.5665(7) 0.1527(5) 0.5446(3) 0.100(4) Uani 0.642(14) 1 d . . P B 1
F9A F 0.6142(15) 0.0490(10) 0.5188(7) 0.105(7) Uani 0.358(14) 1 d . U P B 2
F10 F 0.1057(5) 0.3438(3) 0.0455(2) 0.133(3) Uani 1 1 d . U . . .
F11 F 0.0839(4) 0.4196(3) 0.0656(2) 0.115(2) Uani 1 1 d . U . . .
F12 F 0.1445(5) 0.3625(3) 0.0956(2) 0.135(3) Uani 1 1 d . U . . .
F13 F 0.2435(10) 0.3691(7) 0.1605(5) 0.171(7) Uani 0.723(11) 1 d D . P D 1
F13A F 0.299(3) 0.2759(12) 0.1705(8) 0.157(13) Uani 0.277(11) 1 d D U P D 2
F14 F 0.2134(9) 0.3390(6) 0.2066(5) 0.169(6) Uani 0.723(11) 1 d D . P D 1
F14A F 0.382(2) 0.3247(15) 0.1648(8) 0.151(13) Uani 0.277(11) 1 d D . P D 2
F15 F 0.2466(8) 0.2861(5) 0.1736(4) 0.146(5) Uani 0.723(11) 1 d D . P D 1
F15A F 0.277(2) 0.3481(17) 0.1503(8) 0.157(13) Uani 0.277(11) 1 d D U P D 2
F16 F 0.6310(3) 0.5696(2) 0.44830(16) 0.0940(17) Uani 1 1 d . . . . .
F17 F 0.6360(4) 0.5071(3) 0.41261(19) 0.108(2) Uani 1 1 d . . . . .
F18 F 0.6025(4) 0.4913(3) 0.46175(16) 0.0976(17) Uani 1 1 d . . . . .
F19 F 0.8599(8) 0.2926(5) 0.1236(4) 0.201(4) Uani 1 1 d . U . . .
F20 F 0.7857(8) 0.2519(4) 0.1540(3) 0.185(5) Uani 1 1 d . U . . .
F21 F 0.8959(8) 0.2765(5) 0.1783(3) 0.201(4) Uani 1 1 d . U . . .
F22 F 0.8373(5) 0.6118(3) 0.47107(19) 0.134(3) Uani 1 1 d . . . . .
F23 F 0.7749(4) 0.5921(3) 0.42439(17) 0.116(2) Uani 1 1 d . . . . .
F24 F 0.8015(5) 0.5347(3) 0.4623(2) 0.123(3) Uani 1 1 d . . . . .
N00V N 0.3481(4) 0.4286(2) 0.35304(15) 0.0570(14) Uani 1 1 d . . . . .
N00X N 0.3468(4) 0.3760(2) 0.34758(15) 0.0556(14) Uani 1 1 d . . . . .
N00Z N 0.3945(3) 0.2836(2) 0.43266(15) 0.0524(13) Uani 1 1 d . . . . .
N1 N 0.8370(4) 0.5264(3) 0.24025(17) 0.0603(15) Uani 1 1 d . . . . .
N1' N 0.7134(4) 0.6122(2) 0.22860(16) 0.0599(15) Uani 1 1 d . . . . .
N01A N 0.3535(4) 0.2944(2) 0.37309(16) 0.0566(14) Uani 1 1 d . . . . .
N01B N 0.4341(3) 0.3537(2) 0.46767(14) 0.0517(13) Uani 1 1 d . . . . .
N2 N 0.7324(4) 0.4978(2) 0.19213(15) 0.0590(15) Uani 1 1 d . . . . .
N2' N 0.7202(4) 0.5668(2) 0.28823(15) 0.0570(14) Uani 1 1 d . . . . .
N3 N 0.6724(4) 0.4873(3) 0.16948(16) 0.0654(16) Uani 1 1 d . . . . .
N3' N 0.7249(4) 0.5362(2) 0.31718(16) 0.0656(17) Uani 1 1 d . . . . .
N4 N 0.6089(3) 0.5116(2) 0.21484(14) 0.0527(13) Uani 1 1 d . . . . .
N4' N 0.7228(4) 0.4686(2) 0.27747(15) 0.0561(14) Uani 1 1 d . . . . .
N5 N 0.4777(3) 0.5092(2) 0.21025(14) 0.0538(13) Uani 1 1 d . . . . .
N5' N 0.7381(4) 0.3796(2) 0.29545(16) 0.0635(16) Uani 1 1 d . . . . .
N6 N 0.4078(4) 0.4753(2) 0.16215(15) 0.0561(14) Uani 1 1 d . . . . .
N6' N 0.7586(4) 0.3573(2) 0.35267(16) 0.0606(15) Uani 1 1 d . . . . .
N7 N 0.3465(4) 0.4995(2) 0.17423(13) 0.0509(13) Uani 1 1 d . . . . .
N7' N 0.7748(4) 0.3741(2) 0.38589(15) 0.0565(14) Uani 1 1 d . . . . .
N8' N 0.2837(3) 0.2491(2) 0.47950(16) 0.0558(14) Uani 1 1 d . . . . .
N9' N 0.3583(3) 0.1654(2) 0.46967(15) 0.0499(12) Uani 1 1 d . . . . .
N010 N 0.4218(3) 0.2392(2) 0.53440(14) 0.0517(13) Uani 1 1 d . . . . .
N10' N 0.4061(3) 0.1260(2) 0.46361(17) 0.0555(14) Uani 1 1 d . . . . .
N011 N 0.4336(3) 0.3178(2) 0.49287(15) 0.0512(13) Uani 1 1 d . . . . .
N11' N 0.4942(3) 0.1910(2) 0.47193(13) 0.0468(12) Uani 1 1 d . . . . .
N12' N 0.6215(3) 0.1726(2) 0.46843(14) 0.0469(12) Uani 1 1 d . . . . .
N13' N 0.6587(4) 0.0895(3) 0.45514(19) 0.0662(17) Uani 1 1 d . . . . .
N14' N 0.7305(3) 0.1094(2) 0.45877(15) 0.0518(13) Uani 1 1 d . . . . .
N15 N -0.1211(12) 0.6452(11) 0.3178(6) 0.236(13) Uani 1 1 d . . . . .
N16 N 0.9794(13) 0.3429(8) 0.3924(6) 0.189(10) Uani 1 1 d . . . . .
N17 N 0.7194(6) 0.6878(4) 0.3668(3) 0.107(3) Uani 1 1 d . . . . .
N18 N 0.2722(6) 0.4236(4) 0.4661(3) 0.105(3) Uani 1 1 d . . . . .
N19 N 0.1315(8) 0.5048(5) 0.4052(3) 0.127(4) Uani 1 1 d . . . . .
O1 O 0.7823(16) 0.5809(9) 0.1353(6) 0.146(9) Uani 0.593(9) 1 d . . P E 1
O1A O 0.7572(11) 0.5785(17) 0.1231(6) 0.131(11) Uani 0.407(9) 1 d D U P E 2
O2 O 0.7504(11) 0.6622(7) 0.1065(4) 0.117(5) Uani 0.593(9) 1 d . . P E 1
O2A O 0.831(2) 0.5824(19) 0.0719(6) 0.117(10) Uani 0.407(9) 1 d D U P E 2
O3 O 0.8072(16) 0.5912(11) 0.0769(5) 0.104(6) Uani 0.593(9) 1 d . . P E 1
O3A O 0.8939(12) 0.5510(11) 0.1277(6) 0.127(8) Uani 0.407(9) 1 d D U P E 2
O4 O 0.556(2) 0.0400(7) 0.5206(4) 0.200(16) Uani 0.642(14) 1 d . . P B 1
O4A O 0.524(2) 0.0187(17) 0.5688(6) 0.051(6) Uani 0.358(14) 1 d . U P B 2
O5 O 0.5258(16) 0.0190(11) 0.5796(4) 0.067(5) Uani 0.642(14) 1 d . . P B 1
O5A O 0.5292(16) 0.1026(9) 0.5920(6) 0.079(6) Uani 0.358(14) 1 d . U P B 2
O6 O 0.4453(12) 0.0792(7) 0.5414(7) 0.121(8) Uani 0.642(14) 1 d . . P B 1
O6A O 0.4723(13) 0.0844(13) 0.5352(6) 0.063(6) Uani 0.358(14) 1 d . U P B 2
O7 O 0.5919(18) 0.1137(11) 0.3290(4) 0.080(7) Uani 0.425(10) 1 d D . P C 1
O7A O 0.5803(9) 0.1898(5) 0.3313(3) 0.099(4) Uani 0.575(10) 1 d . . P C 2
O8 O 0.609(2) 0.1568(8) 0.3880(7) 0.055(6) Uani 0.425(10) 1 d D . P C 1
O8A O 0.623(2) 0.1515(12) 0.3858(8) 0.101(12) Uani 0.575(10) 1 d . . P C 2
O9 O 0.5745(9) 0.0688(4) 0.3803(3) 0.070(4) Uani 0.425(10) 1 d D . P C 1
O9A O 0.6082(12) 0.0999(8) 0.3351(5) 0.080(5) Uani 0.575(10) 1 d . . P C 2
O10 O 0.4010(11) 0.3311(12) 0.1793(4) 0.182(10) Uani 0.723(11) 1 d D . P D 1
O10A O 0.2501(18) 0.3396(13) 0.2305(9) 0.121(10) Uani 0.277(11) 1 d D U P D 2
O11 O 0.1958(4) 0.4264(3) 0.01747(17) 0.0865(18) Uani 1 1 d . U . . .
O12 O 0.2386(4) 0.4493(3) 0.07515(17) 0.0816(17) Uani 1 1 d . U . . .
O13 O 0.2662(4) 0.3634(3) 0.0530(2) 0.098(2) Uani 1 1 d . U . . .
O14 O 0.3531(12) 0.3988(5) 0.2120(5) 0.130(7) Uani 0.723(11) 1 d D . P D 1
O14A O 0.368(2) 0.3191(13) 0.2392(8) 0.084(8) Uani 0.277(11) 1 d D U P D 2
O15 O 0.3670(14) 0.3069(5) 0.2310(4) 0.115(6) Uani 0.723(11) 1 d D . P D 1
O15A O 0.338(2) 0.3993(12) 0.2223(12) 0.107(12) Uani 0.277(11) 1 d D U P D 2
O17 O 0.4761(3) 0.4877(2) 0.40754(14) 0.0681(14) Uani 1 1 d . . . . .
O18 O 0.4707(3) 0.5579(2) 0.44822(15) 0.0738(15) Uani 1 1 d . . . . .
O19 O 0.5081(5) 0.5763(2) 0.39289(16) 0.095(2) Uani 1 1 d . . . . .
O20 O 0.7339(11) 0.3514(7) 0.1378(4) 0.245(9) Uani 1 1 d . U . . .
O21 O 0.8598(10) 0.3862(5) 0.1647(5) 0.209(7) Uani 1 1 d . U . . .
O22 O 0.7775(9) 0.3430(6) 0.2002(3) 0.184(6) Uani 1 1 d . U . . .
O23 O 0.9607(6) 0.5477(5) 0.4605(3) 0.143(4) Uani 1 1 d . . . . .
O24 O 0.9282(6) 0.6083(3) 0.4138(2) 0.121(3) Uani 1 1 d . . . . .
O25 O 0.8924(6) 0.5172(3) 0.4080(2) 0.117(3) Uani 1 1 d . . . . .
P1 P 0.25659(11) 0.54886(7) 0.23064(4) 0.0523(4) Uani 1 1 d . . . . .
P1' P 0.72010(10) 0.27874(6) 0.47297(4) 0.0477(4) Uani 1 1 d . . . . .
P2 P 0.85093(10) 0.19409(6) 0.45447(4) 0.0490(4) Uani 1 1 d . . . . .
P2' P 0.41518(11) 0.54356(7) 0.28008(4) 0.0501(4) Uani 1 1 d . . . . .
Pd1 Pd 0.37267(3) 0.52560(2) 0.22426(2) 0.05040(15) Uani 1 1 d . . . . .
Pd2 Pd 0.73319(3) 0.18994(2) 0.46460(2) 0.04672(14) Uani 1 1 d . . . . .
S1 S 0.7933(3) 0.6167(2) 0.10896(13) 0.0909(17) Uani 0.593(9) 1 d D . P E 1
S1A S 0.8310(4) 0.5815(4) 0.11040(17) 0.097(3) Uani 0.407(9) 1 d D U P E 2
S2 S 0.5178(3) 0.0565(2) 0.54909(19) 0.0886(16) Uani 0.642(14) 1 d . . P B 1
S2A S 0.5249(4) 0.0699(3) 0.5642(3) 0.060(2) Uani 0.358(14) 1 d . U P B 2
S3 S 0.21997(13) 0.40773(8) 0.05126(6) 0.0688(5) Uani 1 1 d . U . . .
S4 S 0.3546(3) 0.34489(14) 0.20439(11) 0.0843(15) Uani 0.723(11) 1 d D . P D 1
S4A S 0.3161(8) 0.3484(4) 0.2183(3) 0.092(4) Uani 0.277(11) 1 d D U P D 2
S5 S 0.91238(16) 0.56055(10) 0.43015(8) 0.0881(7) Uani 1 1 d . . . . .
S6 S 0.5795(3) 0.1183(3) 0.36396(15) 0.0542(15) Uani 0.425(10) 1 d D . P C 1
S6A S 0.5838(3) 0.1438(3) 0.35271(14) 0.0723(14) Uani 0.575(10) 1 d D . P C 2
S7 S 0.50167(12) 0.53819(7) 0.41905(5) 0.0605(4) Uani 1 1 d . . . . .
S8 S 0.7956(4) 0.34849(18) 0.16786(15) 0.1599(19) Uani 1 1 d D U . . .
Zn1 Zn 0.71871(6) 0.52971(4) 0.24038(2) 0.0544(2) Uani 1 1 d . . . . .
Zn2 Zn 0.40093(5) 0.24093(3) 0.47934(2) 0.0486(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 H2 0.9500 . ?
C2 N4 1.321(10) . ?
C2 N5 1.341(10) . ?
C2' H2' 0.9500 . ?
C2' N4' 1.338(10) . ?
C2' N5' 1.326(10) . ?
C02B C03F 1.388(11) . ?
C02B C03Q 1.389(11) . ?
C02B P2' 1.839(7) . ?
C02C C02P 1.471(10) . ?
C02C C022 1.413(10) . ?
C02C C040 1.384(11) . ?
C02D H02D 0.9500 . ?
C02D C02J 1.463(10) . ?
C02D N011 1.296(9) . ?
C02J C04B 1.381(11) . ?
C02J N010 1.369(9) . ?
C02N H02N 0.9500 . ?
C02N C02R 1.385(11) . ?
C02N C03E 1.371(11) . ?
C02P H02P 0.9500 . ?
C02P N00V 1.279(9) . ?
C02R H02R 0.9500 . ?
C02R C040 1.375(11) . ?
C03E H03E 0.9500 . ?
C03E C022 1.398(10) . ?
C03F H03F 0.9500 . ?
C03F C04E 1.393(12) . ?
C03G H03G 0.9500 . ?
C03G C04N 1.364(12) . ?
C03G C041 1.372(11) . ?
C03O C04U 1.400(11) . ?
C03O C036 1.380(11) . ?
C03O P2' 1.850(7) . ?
C03Q H03Q 0.9500 . ?
C03Q C052 1.392(11) . ?
C4 C5 1.385(11) . ?
C4 N3 1.393(11) . ?
C4 N4 1.364(9) . ?
C4' C5' 1.387(10) . ?
C4' N3' 1.387(10) . ?
C4' N4' 1.360(10) . ?
C04B H04B 0.9500 . ?
C04B C04N 1.414(11) . ?
C04E H04E 0.9500 . ?
C04E C04Y 1.386(13) . ?
C04K H04A 0.9800 . ?
C04K H04C 0.9800 . ?
C04K H04D 0.9800 . ?
C04K N01B 1.465(8) . ?
C04M H04M 0.9500 . ?
C04M C05F 1.367(14) . ?
C04M C036 1.377(12) . ?
C04N H04N 0.9500 . ?
C04U H04U 0.9500 . ?
C04U C054 1.381(12) . ?
C04Y H04Y 0.9500 . ?
C04Y C052 1.357(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(11) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.396(10) . ?
C05F H05F 0.9500 . ?
C05F C054 1.388(14) . ?
C6 N5 1.352(9) . ?
C6 N6 1.359(10) . ?
C6' N5' 1.341(10) . ?
C6' N6' 1.375(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 N3 1.486(10) . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C7' N3' 1.445(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 N6 1.454(9) . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C8' N6' 1.447(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.460(13) . ?
C9 N2 1.288(11) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.472(11) . ?
C9' N2' 1.288(10) . ?
C10 C11 1.394(13) . ?
C10 N1 1.357(11) . ?
C10' C11' 1.378(11) . ?
C10' N1' 1.361(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(15) . ?
C11' H11' 0.9500 . ?
C11' C12' 1.379(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(14) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.336(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(14) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.409(12) . ?
C14 H14 0.9500 . ?
C14 N1 1.327(11) . ?
C14' H14' 0.9500 . ?
C14' N1' 1.325(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.437(12) . ?
C15 N7 1.280(10) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.478(10) . ?
C15' N7' 1.282(9) . ?
C16 C17 1.389(12) . ?
C16 C21 1.412(11) . ?
C16' C17' 1.427(10) . ?
C16' C21' 1.413(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(14) . ?
C17' H17' 0.9500 . ?
C17' C18' 1.374(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(13) . ?
C18' H18' 0.9500 . ?
C18' C19' 1.371(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.354(12) . ?
C19' H19' 0.9500 . ?
C19' C20' 1.396(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(12) . ?
C20' H20' 0.9500 . ?
C20' C21' 1.392(10) . ?
C21 P1 1.838(7) . ?
C21' P1' 1.832(7) . ?
C022 P2' 1.827(7) . ?
C22 C23 1.378(12) . ?
C22 C27 1.386(12) . ?
C22 P1 1.826(7) . ?
C22' C23' 1.409(11) . ?
C22' C27' 1.397(10) . ?
C22' P1' 1.832(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(12) . ?
C23' H23' 0.9500 . ?
C23' C24' 1.361(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(15) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.361(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.352(15) . ?
C25' H25' 0.9500 . ?
C25' C26' 1.395(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(12) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.378(12) . ?
C27 H27 0.9500 . ?
C27' H27' 0.9500 . ?
C28 C29 1.389(11) . ?
C28 C33 1.397(11) . ?
C28 P1 1.830(7) . ?
C28' C29' 1.394(10) . ?
C28' C33' 1.413(10) . ?
C28' P1' 1.827(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(13) . ?
C29' H29' 0.9500 . ?
C29' C30' 1.382(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.403(15) . ?
C30' H30' 0.9500 . ?
C30' C31' 1.382(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(14) . ?
C31' H31' 0.9500 . ?
C31' C32' 1.361(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.403(12) . ?
C32' H32' 0.9500 . ?
C32' C33' 1.388(11) . ?
C33 H33 0.9500 . ?
C33' H33' 0.9500 . ?
C34 H34 0.9500 . ?
C34 N11' 1.323(9) . ?
C34 N12' 1.351(9) . ?
C34' H34' 0.9500 . ?
C34' N00Z 1.335(9) . ?
C34' N01A 1.325(9) . ?
C35 C36 1.372(10) . ?
C35 N10' 1.363(10) . ?
C35 N11' 1.372(9) . ?
C35' C36' 1.402(10) . ?
C35' N00X 1.373(9) . ?
C35' N01A 1.342(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.367(10) . ?
C036 H036 0.9500 . ?
C36' H36' 0.9500 . ?
C36' C37' 1.364(10) . ?
C37 N12' 1.366(9) . ?
C37 N13' 1.358(10) . ?
C37' N00Z 1.358(9) . ?
C37' N01B 1.394(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 N10' 1.472(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 N13' 1.50(2) . ?
C040 H040 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 N13' 1.49(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.470(11) . ?
C41 N9' 1.266(10) . ?
C041 H041 0.9500 . ?
C041 N010 1.319(9) . ?
C42 C43 1.366(13) . ?
C42 N8' 1.355(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.347(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(14) . ?
C045 H04F 0.9800 . ?
C045 H04G 0.9800 . ?
C045 H04H 0.9800 . ?
C045 N00X 1.473(9) . ?
C46 H46 0.9500 . ?
C46 N8' 1.333(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.439(11) . ?
C47 N14' 1.298(9) . ?
C48 C49 1.388(10) . ?
C48 C53 1.399(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.370(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.380(11) . ?
C052 H052 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.406(11) . ?
C53 P2 1.816(7) . ?
C054 H054 0.9500 . ?
C54 C55 1.391(12) . ?
C54 C59 1.405(11) . ?
C54 P2 1.810(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.395(13) . ?
C56 H56 0.9500 . ?
C56 C57 1.398(15) . ?
C57 H57 0.9500 . ?
C57 C58 1.367(16) . ?
C58 H58 0.9500 . ?
C58 C59 1.379(12) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(12) . ?
C60 C65 1.404(11) . ?
C60 P2 1.821(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.390(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.369(14) . ?
C63 H63 0.9500 . ?
C63 C64 1.400(14) . ?
C64 H64 0.9500 . ?
C64 C65 1.415(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.57(3) . ?
C66 N16 1.08(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.58(3) . ?
C68 N15 1.11(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 Cl7 1.778(16) . ?
C70 Cl8 1.835(18) . ?
C71 F10 1.290(13) . ?
C71 F11 1.311(13) . ?
C71 F12 1.331(13) . ?
C71 S3 1.852(12) . ?
C72 F7 1.33(2) . ?
C72 F8 1.306(18) . ?
C72 F9 1.324(17) . ?
C72 S2 1.828(18) . ?
C73 F7A 1.25(4) . ?
C73 F8A 1.23(3) . ?
C73 F9A 1.37(4) . ?
C73 S2A 1.88(3) . ?
C74 F3 1.15(19) . ?
C74 F4 1.48(15) . ?
C74 F5 1.31(17) . ?
C74 S6 1.82(2) . ?
C75 F3A 1.18(14) . ?
C75 F4A 1.49(9) . ?
C75 F5A 1.37(13) . ?
C75 S6A 1.82(2) . ?
C76 F13 1.311(12) . ?
C76 F14 1.313(12) . ?
C76 F15 1.301(12) . ?
C76 S4 1.825(19) . ?
C77 F13A 1.29(3) . ?
C77 F14A 1.30(3) . ?
C77 F15A 1.28(3) . ?
C77 S4A 1.823(19) . ?
C78 F1 1.26(3) . ?
C78 F2 1.41(4) . ?
C78 F6 1.37(3) . ?
C78 S1 1.791(17) . ?
C79 F1A 1.357(19) . ?
C79 F2A 1.342(19) . ?
C79 F6A 1.341(19) . ?
C79 S1A 1.798(19) . ?
C80 C81 1.412(19) . ?
C80 N17 1.141(14) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 F22 1.317(14) . ?
C82 F23 1.298(15) . ?
C82 F24 1.308(13) . ?
C82 S5 1.821(15) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 Cl9 1.783(17) . ?
C83 Cl10 1.750(14) . ?
C84 F16 1.337(10) . ?
C84 F17 1.333(11) . ?
C84 F18 1.337(12) . ?
C84 S7 1.813(10) . ?
C85 F19 1.388(17) . ?
C85 F20 1.289(16) . ?
C85 F21 1.401(18) . ?
C85 S8 1.774(12) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 Cl5 1.662(17) . ?
C86 Cl6 1.623(17) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 Cl3 1.785(17) . ?
C87 Cl4 1.720(19) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 Cl1 1.725(19) . ?
C88 Cl2 1.729(18) . ?
C89 C90 1.489(17) . ?
C89 N19 1.093(16) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C92 1.472(16) . ?
C92 N18 1.110(14) . ?
N00V N00X 1.365(8) . ?
N00Z Zn2 2.126(6) . ?
N1 Zn1 2.164(7) . ?
N1' Zn1 2.163(6) . ?
N01B N011 1.353(8) . ?
N2 N3 1.353(9) . ?
N2 Zn1 2.107(6) . ?
N2' N3' 1.376(9) . ?
N2' Zn1 2.104(6) . ?
N4 Zn1 2.183(6) . ?
N4' Zn1 2.135(6) . ?
N5 Pd1 2.103(6) . ?
N6 N7 1.413(9) . ?
N6' N7' 1.373(9) . ?
N7 Pd1 2.077(5) . ?
N8' Zn2 2.155(6) . ?
N9' N10' 1.375(8) . ?
N9' Zn2 2.104(5) . ?
N010 Zn2 2.152(6) . ?
N011 Zn2 2.108(5) . ?
N11' Zn2 2.179(6) . ?
N12' Pd2 2.112(5) . ?
N13' N14' 1.400(9) . ?
N14' Pd2 2.077(5) . ?
O1 S1 1.417(19) . ?
O1A S1A 1.50(2) . ?
O2 S1 1.403(17) . ?
O2A S1A 1.51(2) . ?
O3 S1 1.468(19) . ?
O3A S1A 1.484(17) . ?
O4 S2 1.46(3) . ?
O4A S2A 1.33(4) . ?
O5 S2 1.53(2) . ?
O5A S2A 1.37(3) . ?
O6 S2 1.44(2) . ?
O6A S2A 1.45(3) . ?
O7 S6 1.423(17) . ?
O7A S6A 1.446(15) . ?
O8 S6 1.424(18) . ?
O8A S6A 1.42(3) . ?
O9 S6 1.431(12) . ?
O9A S6A 1.421(18) . ?
O10 S4 1.421(15) . ?
O10A S4A 1.37(3) . ?
O11 S3 1.430(7) . ?
O12 S3 1.433(7) . ?
O13 S3 1.411(7) . ?
O14 S4 1.414(13) . ?
O14A S4A 1.39(3) . ?
O15 S4 1.426(13) . ?
O15A S4A 1.37(3) . ?
O17 S7 1.430(6) . ?
O18 S7 1.431(6) . ?
O19 S7 1.432(7) . ?
O20 S8 1.534(14) . ?
O21 S8 1.536(15) . ?
O22 S8 1.359(12) . ?
O23 S5 1.434(10) . ?
O24 S5 1.427(8) . ?
O25 S5 1.431(9) . ?
P1 Pd1 2.247(2) . ?
P1' Pd2 2.3155(17) . ?
P2 Pd2 2.2388(19) . ?
P2' Pd1 2.2839(17) . ?

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
N4 C2 H2 116.3 . . ?
N4 C2 N5 127.3(7) . . ?
N5 C2 H2 116.3 . . ?
N4' C2' H2' 116.1 . . ?
N5' C2' H2' 116.1 . . ?
N5' C2' N4' 127.9(7) . . ?
C03F C02B C03Q 120.1(7) . . ?
C03F C02B P2' 118.6(6) . . ?
C03Q C02B P2' 121.2(6) . . ?
C022 C02C C02P 123.7(6) . . ?
C040 C02C C02P 118.2(7) . . ?
C040 C02C C022 117.9(7) . . ?
C02J C02D H02D 122.4 . . ?
N011 C02D H02D 122.4 . . ?
N011 C02D C02J 115.3(6) . . ?
C04B C02J C02D 121.4(7) . . ?
N010 C02J C02D 116.0(6) . . ?
N010 C02J C04B 122.5(6) . . ?
C02R C02N H02N 121.0 . . ?
C03E C02N H02N 121.0 . . ?
C03E C02N C02R 118.1(7) . . ?
C02C C02P H02P 121.2 . . ?
N00V C02P C02C 117.6(6) . . ?
N00V C02P H02P 121.2 . . ?
C02N C02R H02R 119.4 . . ?
C040 C02R C02N 121.1(7) . . ?
C040 C02R H02R 119.4 . . ?
C02N C03E H03E 119.0 . . ?
C02N C03E C022 122.1(7) . . ?
C022 C03E H03E 119.0 . . ?
C02B C03F H03F 119.9 . . ?
C02B C03F C04E 120.2(8) . . ?
C04E C03F H03F 119.9 . . ?
C04N C03G H03G 120.3 . . ?
C04N C03G C041 119.3(7) . . ?
C041 C03G H03G 120.3 . . ?
C04U C03O P2' 119.4(6) . . ?
C036 C03O C04U 120.5(7) . . ?
C036 C03O P2' 120.1(6) . . ?
C02B C03Q H03Q 120.6 . . ?
C02B C03Q C052 118.9(8) . . ?
C052 C03Q H03Q 120.6 . . ?
C5 C4 N3 123.2(7) . . ?
N4 C4 C5 121.7(7) . . ?
N4 C4 N3 115.0(7) . . ?
C5' C4' N3' 121.2(7) . . ?
N4' C4' C5' 122.8(7) . . ?
N4' C4' N3' 116.0(6) . . ?
C02J C04B H04B 121.5 . . ?
C02J C04B C04N 117.0(7) . . ?
C04N C04B H04B 121.5 . . ?
C03F C04E H04E 120.5 . . ?
C04Y C04E C03F 118.9(8) . . ?
C04Y C04E H04E 120.5 . . ?
H04A C04K H04C 109.5 . . ?
H04A C04K H04D 109.5 . . ?
H04C C04K H04D 109.5 . . ?
N01B C04K H04A 109.5 . . ?
N01B C04K H04C 109.5 . . ?
N01B C04K H04D 109.5 . . ?
C05F C04M H04M 119.7 . . ?
C05F C04M C036 120.5(9) . . ?
C036 C04M H04M 119.7 . . ?
C03G C04N C04B 119.8(7) . . ?
C03G C04N H04N 120.1 . . ?
C04B C04N H04N 120.1 . . ?
C03O C04U H04U 120.7 . . ?
C054 C04U C03O 118.6(8) . . ?
C054 C04U H04U 120.7 . . ?
C04E C04Y H04Y 119.5 . . ?
C052 C04Y C04E 120.9(8) . . ?
C052 C04Y H04Y 119.5 . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.8(7) . . ?
C6 C5 H5 121.1 . . ?
C4' C5' H5' 122.3 . . ?
C4' C5' C6' 115.5(7) . . ?
C6' C5' H5' 122.3 . . ?
C04M C05F H05F 120.0 . . ?
C04M C05F C054 120.1(9) . . ?
C054 C05F H05F 120.0 . . ?
N5 C6 C5 121.3(7) . . ?
N5 C6 N6 117.6(7) . . ?
N6 C6 C5 121.1(7) . . ?
N5' C6' C5' 123.3(7) . . ?
N5' C6' N6' 116.3(7) . . ?
N6' C6' C5' 120.4(7) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
N3' C7' H7'A 109.5 . . ?
N3' C7' H7'B 109.5 . . ?
N3' C7' H7'C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C8 H8A 109.5 . . ?
N6 C8 H8B 109.5 . . ?
N6 C8 H8C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
N6' C8' H8'A 109.5 . . ?
N6' C8' H8'B 109.5 . . ?
N6' C8' H8'C 109.5 . . ?
C10 C9 H9 121.7 . . ?
N2 C9 H9 121.7 . . ?
N2 C9 C10 116.6(8) . . ?
C10' C9' H9' 122.7 . . ?
N2' C9' H9' 122.7 . . ?
N2' C9' C10' 114.5(7) . . ?
C11 C10 C9 122.0(8) . . ?
N1 C10 C9 115.6(7) . . ?
N1 C10 C11 122.4(9) . . ?
C11' C10' C9' 121.0(8) . . ?
N1' C10' C9' 116.0(7) . . ?
N1' C10' C11' 122.9(8) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(9) . . ?
C12 C11 H11 120.6 . . ?
C10' C11' H11' 120.7 . . ?
C10' C11' C12' 118.6(9) . . ?
C12' C11' H11' 120.7 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(9) . . ?
C13 C12 H12 120.5 . . ?
C11' C12' H12' 120.5 . . ?
C13' C12' C11' 119.1(9) . . ?
C13' C12' H12' 120.5 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.3(9) . . ?
C14 C13 H13 120.8 . . ?
C12' C13' H13' 119.7 . . ?
C12' C13' C14' 120.5(9) . . ?
C14' C13' H13' 119.7 . . ?
C13 C14 H14 118.0 . . ?
N1 C14 C13 124.0(9) . . ?
N1 C14 H14 118.0 . . ?
C13' C14' H14' 119.3 . . ?
N1' C14' C13' 121.4(8) . . ?
N1' C14' H14' 119.3 . . ?
C16 C15 H15 116.3 . . ?
N7 C15 H15 116.3 . . ?
N7 C15 C16 127.3(7) . . ?
C16' C15' H15' 120.6 . . ?
N7' C15' H15' 120.6 . . ?
N7' C15' C16' 118.9(6) . . ?
C17 C16 C15 114.7(7) . . ?
C17 C16 C21 116.8(8) . . ?
C21 C16 C15 128.4(7) . . ?
C17' C16' C15' 118.0(6) . . ?
C21' C16' C15' 123.5(6) . . ?
C21' C16' C17' 118.4(7) . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.4(8) . . ?
C18 C17 H17 118.8 . . ?
C16' C17' H17' 119.8 . . ?
C18' C17' C16' 120.5(7) . . ?
C18' C17' H17' 119.8 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(8) . . ?
C19 C18 H18 120.4 . . ?
C17' C18' H18' 119.6 . . ?
C19' C18' C17' 120.9(7) . . ?
C19' C18' H18' 119.6 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.1(9) . . ?
C20 C19 H19 120.4 . . ?
C18' C19' H19' 120.1 . . ?
C18' C19' C20' 119.9(7) . . ?
C20' C19' H19' 120.1 . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.4(8) . . ?
C21 C20 H20 118.8 . . ?
C19' C20' H20' 119.4 . . ?
C21' C20' C19' 121.1(7) . . ?
C21' C20' H20' 119.4 . . ?
C16 C21 P1 125.3(6) . . ?
C20 C21 C16 119.7(7) . . ?
C20 C21 P1 114.9(6) . . ?
C16' C21' P1' 122.5(5) . . ?
C20' C21' C16' 119.0(6) . . ?
C20' C21' P1' 118.1(5) . . ?
C02C C022 P2' 123.0(5) . . ?
C03E C022 C02C 119.1(7) . . ?
C03E C022 P2' 117.7(6) . . ?
C23 C22 C27 118.6(7) . . ?
C23 C22 P1 125.5(7) . . ?
C27 C22 P1 115.8(6) . . ?
C23' C22' P1' 118.1(6) . . ?
C27' C22' C23' 118.8(7) . . ?
C27' C22' P1' 122.9(6) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(9) . . ?
C24 C23 H23 119.7 . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' C22' 120.0(8) . . ?
C24' C23' H23' 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(9) . . ?
C25 C24 H24 120.0 . . ?
C23' C24' H24' 119.3 . . ?
C25' C24' C23' 121.3(9) . . ?
C25' C24' H24' 119.3 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(9) . . ?
C26 C25 H25 119.9 . . ?
C24' C25' H25' 120.1 . . ?
C24' C25' C26' 119.8(8) . . ?
C26' C25' H25' 120.1 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(10) . . ?
C27 C26 H26 120.0 . . ?
C25' C26' H26' 119.9 . . ?
C27' C26' C25' 120.2(9) . . ?
C27' C26' H26' 119.9 . . ?
C22 C27 C26 120.5(9) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C22' C27' H27' 120.1 . . ?
C26' C27' C22' 119.8(8) . . ?
C26' C27' H27' 120.1 . . ?
C29 C28 C33 120.5(7) . . ?
C29 C28 P1 115.5(6) . . ?
C33 C28 P1 124.1(6) . . ?
C29' C28' C33' 119.2(7) . . ?
C29' C28' P1' 119.3(5) . . ?
C33' C28' P1' 121.3(5) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(9) . . ?
C30 C29 H29 119.7 . . ?
C28' C29' H29' 119.8 . . ?
C30' C29' C28' 120.4(7) . . ?
C30' C29' H29' 119.8 . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.9(9) . . ?
C31 C30 H30 120.6 . . ?
C29' C30' H30' 120.4 . . ?
C31' C30' C29' 119.3(7) . . ?
C31' C30' H30' 120.4 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(8) . . ?
C32 C31 H31 119.5 . . ?
C30' C31' H31' 119.1 . . ?
C32' C31' C30' 121.7(7) . . ?
C32' C31' H31' 119.1 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(8) . . ?
C33 C32 H32 120.0 . . ?
C31' C32' H32' 120.0 . . ?
C31' C32' C33' 120.0(7) . . ?
C33' C32' H32' 120.0 . . ?
C28 C33 C32 118.8(8) . . ?
C28 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C28' C33' H33' 120.3 . . ?
C32' C33' C28' 119.4(7) . . ?
C32' C33' H33' 120.3 . . ?
N11' C34 H34 116.3 . . ?
N11' C34 N12' 127.3(6) . . ?
N12' C34 H34 116.3 . . ?
N00Z C34' H34' 116.2 . . ?
N01A C34' H34' 116.2 . . ?
N01A C34' N00Z 127.6(6) . . ?
N10' C35 C36 122.3(6) . . ?
N10' C35 N11' 115.4(6) . . ?
N11' C35 C36 122.3(6) . . ?
N00X C35' C36' 121.4(6) . . ?
N01A C35' C36' 121.7(7) . . ?
N01A C35' N00X 116.9(6) . . ?
C35 C36 H36 121.4 . . ?
C37 C36 C35 117.3(6) . . ?
C37 C36 H36 121.4 . . ?
C03O C036 H036 120.2 . . ?
C04M C036 C03O 119.7(8) . . ?
C04M C036 H036 120.2 . . ?
C35' C36' H36' 121.5 . . ?
C37' C36' C35' 117.1(6) . . ?
C37' C36' H36' 121.5 . . ?
N12' C37 C36 122.8(6) . . ?
N13' C37 C36 121.0(6) . . ?
N13' C37 N12' 116.2(6) . . ?
C36' C37' N01B 122.3(6) . . ?
N00Z C37' C36' 122.3(6) . . ?
N00Z C37' N01B 115.4(6) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N10' C38 H38A 109.5 . . ?
N10' C38 H38B 109.5 . . ?
N10' C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N13' C39 H39A 109.5 . . ?
N13' C39 H39B 109.5 . . ?
N13' C39 H39C 109.5 . . ?
C02C C040 H040 119.2 . . ?
C02R C040 C02C 121.6(7) . . ?
C02R C040 H040 119.2 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N13' C40 H40A 109.5 . . ?
N13' C40 H40B 109.5 . . ?
N13' C40 H40C 109.5 . . ?
C42 C41 H41 122.1 . . ?
N9' C41 H41 122.1 . . ?
N9' C41 C42 115.8(7) . . ?
C03G C041 H041 118.5 . . ?
N010 C041 C03G 123.0(7) . . ?
N010 C041 H041 118.5 . . ?
C43 C42 C41 121.0(7) . . ?
N8' C42 C41 115.0(7) . . ?
N8' C42 C43 124.0(7) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 C42 118.3(9) . . ?
C44 C43 H43 120.9 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.5(10) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 118.9(9) . . ?
C46 C45 H45 120.5 . . ?
H04F C045 H04G 109.5 . . ?
H04F C045 H04H 109.5 . . ?
H04G C045 H04H 109.5 . . ?
N00X C045 H04F 109.5 . . ?
N00X C045 H04G 109.5 . . ?
N00X C045 H04H 109.5 . . ?
C45 C46 H46 118.8 . . ?
N8' C46 C45 122.5(8) . . ?
N8' C46 H46 118.8 . . ?
C48 C47 H47 115.5 . . ?
N14' C47 H47 115.5 . . ?
N14' C47 C48 129.0(7) . . ?
C49 C48 C47 114.8(7) . . ?
C49 C48 C53 118.4(7) . . ?
C53 C48 C47 126.8(7) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 C48 122.8(7) . . ?
C50 C49 H49 118.6 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.2(7) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.6(8) . . ?
C52 C51 H51 120.2 . . ?
C03Q C052 H052 119.5 . . ?
C04Y C052 C03Q 120.9(8) . . ?
C04Y C052 H052 119.5 . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.6(8) . . ?
C53 C52 H52 119.2 . . ?
C48 C53 C52 118.3(7) . . ?
C48 C53 P2 123.7(6) . . ?
C52 C53 P2 117.2(6) . . ?
C04U C054 C05F 120.4(9) . . ?
C04U C054 H054 119.8 . . ?
C05F C054 H054 119.8 . . ?
C55 C54 C59 119.9(7) . . ?
C55 C54 P2 115.5(6) . . ?
C59 C54 P2 124.6(6) . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(9) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 119.1(9) . . ?
C57 C56 H56 120.5 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(9) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.3(10) . . ?
C59 C58 H58 119.3 . . ?
C54 C59 H59 120.5 . . ?
C58 C59 C54 119.1(9) . . ?
C58 C59 H59 120.5 . . ?
C61 C60 C65 120.6(7) . . ?
C61 C60 P2 123.1(6) . . ?
C65 C60 P2 115.3(6) . . ?
C60 C61 H61 120.5 . . ?
C60 C61 C62 119.0(8) . . ?
C62 C61 H61 120.5 . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.8(9) . . ?
C63 C62 H62 119.1 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.1(8) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.5 . . ?
C63 C64 C65 119.1(8) . . ?
C65 C64 H64 120.5 . . ?
C60 C65 C64 119.3(8) . . ?
C60 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
N16 C66 C67 178(2) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N15 C68 C69 175(3) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
H70A C70 H70B 109.0 . . ?
Cl7 C70 H70A 110.9 . . ?
Cl7 C70 H70B 110.9 . . ?
Cl7 C70 Cl8 104.1(13) . . ?
Cl8 C70 H70A 110.9 . . ?
Cl8 C70 H70B 110.9 . . ?
F10 C71 F11 111.6(10) . . ?
F10 C71 F12 104.1(9) . . ?
F10 C71 S3 113.3(9) . . ?
F11 C71 F12 105.9(10) . . ?
F11 C71 S3 111.6(7) . . ?
F12 C71 S3 109.7(8) . . ?
F7 C72 S2 113.1(12) . . ?
F8 C72 F7 106.1(15) . . ?
F8 C72 F9 107.9(14) . . ?
F8 C72 S2 110.2(12) . . ?
F9 C72 F7 106.9(13) . . ?
F9 C72 S2 112.3(11) . . ?
F7A C73 F9A 107(3) . . ?
F7A C73 S2A 108.5(17) . . ?
F8A C73 F7A 117(3) . . ?
F8A C73 F9A 108(2) . . ?
F8A C73 S2A 110(2) . . ?
F9A C73 S2A 106(2) . . ?
F3 C74 F4 106(8) . . ?
F3 C74 F5 109(5) . . ?
F3 C74 S6 124(10) . . ?
F4 C74 S6 104(6) . . ?
F5 C74 F4 92(10) . . ?
F5 C74 S6 115(9) . . ?
F3A C75 F4A 105(7) . . ?
F3A C75 F5A 126(4) . . ?
F3A C75 S6A 115(8) . . ?
F4A C75 S6A 105(4) . . ?
F5A C75 F4A 90(7) . . ?
F5A C75 S6A 110(7) . . ?
F13 C76 F14 106.4(16) . . ?
F13 C76 S4 109.4(12) . . ?
F14 C76 S4 110.6(13) . . ?
F15 C76 F13 113.7(15) . . ?
F15 C76 F14 101.0(14) . . ?
F15 C76 S4 115.2(13) . . ?
F13A C77 F14A 101(3) . . ?
F13A C77 S4A 114(2) . . ?
F14A C77 S4A 113(2) . . ?
F15A C77 F13A 104(2) . . ?
F15A C77 F14A 103(3) . . ?
F15A C77 S4A 118(2) . . ?
F1 C78 F2 109(3) . . ?
F1 C78 F6 114(3) . . ?
F1 C78 S1 116(2) . . ?
F2 C78 S1 107(2) . . ?
F6 C78 F2 101(2) . . ?
F6 C78 S1 109(2) . . ?
F1A C79 S1A 103(2) . . ?
F2A C79 F1A 111(2) . . ?
F2A C79 S1A 104(2) . . ?
F6A C79 F1A 114(2) . . ?
F6A C79 F2A 113(2) . . ?
F6A C79 S1A 110(2) . . ?
N17 C80 C81 177.1(15) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
F22 C82 S5 110.4(10) . . ?
F23 C82 F22 107.0(11) . . ?
F23 C82 F24 108.1(12) . . ?
F23 C82 S5 113.5(9) . . ?
F24 C82 F22 106.1(11) . . ?
F24 C82 S5 111.4(9) . . ?
H83A C83 H83B 108.1 . . ?
Cl9 C83 H83A 109.6 . . ?
Cl9 C83 H83B 109.6 . . ?
Cl10 C83 H83A 109.6 . . ?
Cl10 C83 H83B 109.6 . . ?
Cl10 C83 Cl9 110.2(8) . . ?
F16 C84 S7 112.1(7) . . ?
F17 C84 F16 106.4(8) . . ?
F17 C84 F18 106.2(8) . . ?
F17 C84 S7 112.1(7) . . ?
F18 C84 F16 107.3(8) . . ?
F18 C84 S7 112.3(7) . . ?
F19 C85 F21 104.8(14) . . ?
F19 C85 S8 112.5(9) . . ?
F20 C85 F19 108.7(12) . . ?
F20 C85 F21 110.7(12) . . ?
F20 C85 S8 110.8(12) . . ?
F21 C85 S8 109.3(10) . . ?
H86A C86 H86B 107.6 . . ?
Cl5 C86 H86A 108.7 . . ?
Cl5 C86 H86B 108.7 . . ?
Cl6 C86 H86A 108.7 . . ?
Cl6 C86 H86B 108.7 . . ?
Cl6 C86 Cl5 114.1(12) . . ?
H87A C87 H87B 108.0 . . ?
Cl3 C87 H87A 109.3 . . ?
Cl3 C87 H87B 109.3 . . ?
Cl4 C87 H87A 109.3 . . ?
Cl4 C87 H87B 109.3 . . ?
Cl4 C87 Cl3 111.4(10) . . ?
H88A C88 H88B 108.0 . . ?
Cl1 C88 H88A 109.4 . . ?
Cl1 C88 H88B 109.4 . . ?
Cl1 C88 Cl2 111.3(12) . . ?
Cl2 C88 H88A 109.4 . . ?
Cl2 C88 H88B 109.4 . . ?
N19 C89 C90 177.3(16) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
N18 C92 C91 178.0(14) . . ?
C02P N00V N00X 120.4(6) . . ?
C35' N00X C045 122.8(6) . . ?
N00V N00X C35' 114.9(6) . . ?
N00V N00X C045 122.3(6) . . ?
C34' N00Z C37' 115.3(6) . . ?
C34' N00Z Zn2 126.9(5) . . ?
C37' N00Z Zn2 116.7(5) . . ?
C10 N1 Zn1 113.8(5) . . ?
C14 N1 C10 117.5(7) . . ?
C14 N1 Zn1 128.4(6) . . ?
C10' N1' Zn1 114.0(5) . . ?
C14' N1' C10' 117.5(7) . . ?
C14' N1' Zn1 128.1(6) . . ?
C34' N01A C35' 116.0(6) . . ?
C37' N01B C04K 124.9(6) . . ?
N011 N01B C04K 120.7(5) . . ?
N011 N01B C37' 114.2(5) . . ?
C9 N2 N3 122.3(7) . . ?
C9 N2 Zn1 118.0(6) . . ?
N3 N2 Zn1 119.6(5) . . ?
C9' N2' N3' 121.7(6) . . ?
C9' N2' Zn1 119.9(5) . . ?
N3' N2' Zn1 118.3(4) . . ?
C4 N3 C7 123.0(7) . . ?
N2 N3 C4 115.2(6) . . ?
N2 N3 C7 121.8(7) . . ?
C4' N3' C7' 124.5(7) . . ?
N2' N3' C4' 114.0(6) . . ?
N2' N3' C7' 121.0(6) . . ?
C2 N4 C4 115.5(6) . . ?
C2 N4 Zn1 127.8(5) . . ?
C4 N4 Zn1 116.7(5) . . ?
C2' N4' C4' 115.0(6) . . ?
C2' N4' Zn1 127.9(5) . . ?
C4' N4' Zn1 116.4(5) . . ?
C2 N5 C6 116.3(6) . . ?
C2 N5 Pd1 130.8(5) . . ?
C6 N5 Pd1 112.9(5) . . ?
C2' N5' C6' 115.4(7) . . ?
C6 N6 C8 122.1(6) . . ?
C6 N6 N7 116.3(6) . . ?
N7 N6 C8 121.4(6) . . ?
C6' N6' C8' 122.3(6) . . ?
N7' N6' C6' 115.9(6) . . ?
N7' N6' C8' 121.8(6) . . ?
C15 N7 N6 116.2(6) . . ?
C15 N7 Pd1 132.9(5) . . ?
N6 N7 Pd1 110.9(4) . . ?
C15' N7' N6' 119.5(6) . . ?
C42 N8' Zn2 114.3(5) . . ?
C46 N8' C42 116.8(7) . . ?
C46 N8' Zn2 128.9(6) . . ?
C41 N9' N10' 122.3(6) . . ?
C41 N9' Zn2 118.9(5) . . ?
N10' N9' Zn2 118.5(4) . . ?
C02J N010 Zn2 114.0(4) . . ?
C041 N010 C02J 118.4(6) . . ?
C041 N010 Zn2 127.3(5) . . ?
C35 N10' C38 124.6(6) . . ?
C35 N10' N9' 116.3(5) . . ?
N9' N10' C38 119.1(6) . . ?
C02D N011 N01B 122.6(6) . . ?
C02D N011 Zn2 118.8(5) . . ?
N01B N011 Zn2 118.6(4) . . ?
C34 N11' C35 115.5(6) . . ?
C34 N11' Zn2 128.2(4) . . ?
C35 N11' Zn2 116.3(5) . . ?
C34 N12' C37 114.8(6) . . ?
C34 N12' Pd2 130.9(5) . . ?
C37 N12' Pd2 113.7(4) . . ?
C37 N13' C39 123.4(10) . . ?
C37 N13' C40 116.8(17) . . ?
C37 N13' N14' 118.6(6) . . ?
N14' N13' C39 117.6(11) . . ?
N14' N13' C40 118.5(19) . . ?
C47 N14' N13' 116.4(6) . . ?
C47 N14' Pd2 131.1(5) . . ?
N13' N14' Pd2 112.4(4) . . ?
C21 P1 Pd1 110.6(3) . . ?
C22 P1 C21 102.6(3) . . ?
C22 P1 C28 112.2(4) . . ?
C22 P1 Pd1 111.9(3) . . ?
C28 P1 C21 101.9(4) . . ?
C28 P1 Pd1 116.4(3) . . ?
C21' P1' C22' 101.9(3) . . ?
C21' P1' Pd2 131.3(2) . . ?
C22' P1' Pd2 102.9(2) . . ?
C28' P1' C21' 101.4(3) . . ?
C28' P1' C22' 110.2(3) . . ?
C28' P1' Pd2 108.2(2) . . ?
C53 P2 C60 100.7(3) . . ?
C53 P2 Pd2 111.5(3) . . ?
C54 P2 C53 103.4(3) . . ?
C54 P2 C60 113.2(4) . . ?
C54 P2 Pd2 117.0(3) . . ?
C60 P2 Pd2 109.6(3) . . ?
C02B P2' C03O 107.8(3) . . ?
C02B P2' Pd1 104.9(2) . . ?
C03O P2' Pd1 109.2(2) . . ?
C022 P2' C02B 105.5(3) . . ?
C022 P2' C03O 102.9(3) . . ?
C022 P2' Pd1 125.5(2) . . ?
N5 Pd1 P1 170.63(16) . . ?
N5 Pd1 P2' 94.37(17) . . ?
N7 Pd1 N5 78.5(2) . . ?
N7 Pd1 P1 94.49(18) . . ?
N7 Pd1 P2' 170.69(18) . . ?
P1 Pd1 P2' 93.18(7) . . ?
N12' Pd2 P1' 94.56(16) . . ?
N12' Pd2 P2 168.82(16) . . ?
N14' Pd2 N12' 77.8(2) . . ?
N14' Pd2 P1' 172.28(18) . . ?
N14' Pd2 P2 92.16(17) . . ?
P2 Pd2 P1' 95.55(6) . . ?
O1 S1 C78 102.8(17) . . ?
O1 S1 O3 113.1(15) . . ?
O2 S1 C78 102.8(14) . . ?
O2 S1 O1 117.4(14) . . ?
O2 S1 O3 117.7(12) . . ?
O3 S1 C78 99.0(16) . . ?
O1A S1A C79 98.1(18) . . ?
O1A S1A O2A 116.0(16) . . ?
O2A S1A C79 105(2) . . ?
O3A S1A C79 101.8(15) . . ?
O3A S1A O1A 120.1(15) . . ?
O3A S1A O2A 112.0(14) . . ?
O4 S2 C72 101.2(16) . . ?
O4 S2 O5 114.3(12) . . ?
O5 S2 C72 102.4(12) . . ?
O6 S2 C72 102.9(10) . . ?
O6 S2 O4 118.2(15) . . ?
O6 S2 O5 114.6(16) . . ?
O4A S2A C73 104(2) . . ?
O4A S2A O5A 119.5(15) . . ?
O4A S2A O6A 110(2) . . ?
O5A S2A C73 103.2(19) . . ?
O5A S2A O6A 116.0(16) . . ?
O6A S2A C73 101.1(13) . . ?
O11 S3 C71 101.0(5) . . ?
O11 S3 O12 112.4(4) . . ?
O12 S3 C71 103.1(5) . . ?
O13 S3 C71 103.6(5) . . ?
O13 S3 O11 115.4(5) . . ?
O13 S3 O12 118.2(5) . . ?
O10 S4 C76 105.5(11) . . ?
O10 S4 O15 106.5(13) . . ?
O14 S4 C76 101.9(10) . . ?
O14 S4 O10 114.6(16) . . ?
O14 S4 O15 121.1(10) . . ?
O15 S4 C76 105.7(11) . . ?
O10A S4A C77 112.6(17) . . ?
O10A S4A O14A 105.5(19) . . ?
O14A S4A C77 106.8(15) . . ?
O15A S4A C77 113.2(19) . . ?
O15A S4A O10A 111.8(19) . . ?
O15A S4A O14A 106(2) . . ?
O23 S5 C82 102.2(7) . . ?
O24 S5 C82 102.6(6) . . ?
O24 S5 O23 115.6(7) . . ?
O24 S5 O25 116.3(6) . . ?
O25 S5 C82 102.7(6) . . ?
O25 S5 O23 114.4(7) . . ?
O7 S6 C74 96(5) . . ?
O7 S6 O8 127(2) . . ?
O7 S6 O9 112.6(13) . . ?
O8 S6 C74 107(7) . . ?
O8 S6 O9 110.9(13) . . ?
O9 S6 C74 97(5) . . ?
O7A S6A C75 98(3) . . ?
O8A S6A C75 108(4) . . ?
O8A S6A O7A 113.7(15) . . ?
O9A S6A C75 112(5) . . ?
O9A S6A O7A 110.8(11) . . ?
O9A S6A O8A 113.8(17) . . ?
O17 S7 C84 103.0(4) . . ?
O17 S7 O18 115.2(4) . . ?
O17 S7 O19 116.2(4) . . ?
O18 S7 C84 102.5(4) . . ?
O18 S7 O19 114.2(4) . . ?
O19 S7 C84 103.0(5) . . ?
O20 S8 C85 96.0(9) . . ?
O20 S8 O21 113.9(11) . . ?
O21 S8 C85 100.9(8) . . ?
O22 S8 C85 108.7(9) . . ?
O22 S8 O20 119.1(13) . . ?
O22 S8 O21 114.5(11) . . ?
N1 Zn1 N4 148.6(2) . . ?
N1' Zn1 N1 93.2(2) . . ?
N1' Zn1 N4 95.4(2) . . ?
N2 Zn1 N1 75.9(3) . . ?
N2 Zn1 N1' 101.2(2) . . ?
N2 Zn1 N4 72.9(2) . . ?
N2 Zn1 N4' 109.4(2) . . ?
N2' Zn1 N1 96.6(3) . . ?
N2' Zn1 N1' 75.2(2) . . ?
N2' Zn1 N2 171.6(3) . . ?
N2' Zn1 N4 114.7(2) . . ?
N2' Zn1 N4' 74.1(2) . . ?
N4' Zn1 N1 91.2(2) . . ?
N4' Zn1 N1' 149.3(2) . . ?
N4' Zn1 N4 96.4(2) . . ?
N00Z Zn2 N8' 90.1(2) . . ?
N00Z Zn2 N010 149.6(2) . . ?
N00Z Zn2 N11' 98.5(2) . . ?
N8' Zn2 N11' 148.4(2) . . ?
N9' Zn2 N00Z 109.7(2) . . ?
N9' Zn2 N8' 75.1(2) . . ?
N9' Zn2 N010 100.4(2) . . ?
N9' Zn2 N011 173.1(2) . . ?
N9' Zn2 N11' 73.4(2) . . ?
N010 Zn2 N8' 93.1(2) . . ?
N010 Zn2 N11' 94.4(2) . . ?
N011 Zn2 N00Z 73.8(2) . . ?
N011 Zn2 N8' 99.2(2) . . ?
N011 Zn2 N010 75.8(2) . . ?
N011 Zn2 N11' 112.3(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
C02B C03F C04E C04Y 0.8(13) . . . . ?
C02B C03Q C052 C04Y 1.9(13) . . . . ?
C02C C02P N00V N00X 174.8(7) . . . . ?
C02C C022 P2' C02B -30.5(7) . . . . ?
C02C C022 P2' C03O -143.4(6) . . . . ?
C02C C022 P2' Pd1 91.2(6) . . . . ?
C02D C02J C04B C04N 176.4(8) . . . . ?
C02D C02J N010 C041 -177.0(7) . . . . ?
C02D C02J N010 Zn2 -2.1(8) . . . . ?
C02J C02D N011 N01B 176.6(6) . . . . ?
C02J C02D N011 Zn2 -1.6(9) . . . . ?
C02J C04B C04N C03G 0.7(13) . . . . ?
C02N C02R C040 C02C -0.2(14) . . . . ?
C02N C03E C022 C02C 1.7(12) . . . . ?
C02N C03E C022 P2' -174.4(6) . . . . ?
C02P C02C C022 C03E 169.3(7) . . . . ?
C02P C02C C022 P2' -14.9(10) . . . . ?
C02P C02C C040 C02R -170.3(8) . . . . ?
C02P N00V N00X C35' 175.1(7) . . . . ?
C02P N00V N00X C045 -5.8(12) . . . . ?
C02R C02N C03E C022 1.7(13) . . . . ?
C03E C02N C02R C040 -2.5(13) . . . . ?
C03E C022 P2' C02B 145.4(6) . . . . ?
C03E C022 P2' C03O 32.5(6) . . . . ?
C03E C022 P2' Pd1 -92.8(6) . . . . ?
C03F C02B C03Q C052 0.9(12) . . . . ?
C03F C02B P2' C03O -131.8(6) . . . . ?
C03F C02B P2' C022 118.8(6) . . . . ?
C03F C02B P2' Pd1 -15.4(7) . . . . ?
C03F C04E C04Y C052 2.0(14) . . . . ?
C03G C041 N010 C02J 0.2(12) . . . . ?
C03G C041 N010 Zn2 -173.9(7) . . . . ?
C03O C04U C054 C05F 2.5(14) . . . . ?
C03Q C02B C03F C04E -2.2(12) . . . . ?
C03Q C02B P2' C03O 48.2(7) . . . . ?
C03Q C02B P2' C022 -61.2(7) . . . . ?
C03Q C02B P2' Pd1 164.5(6) . . . . ?
C4 C5 C6 N5 1.2(11) . . . . ?
C4 C5 C6 N6 -177.9(6) . . . . ?
C4' C5' C6' N5' 3.5(13) . . . . ?
C4' C5' C6' N6' -175.6(8) . . . . ?
C04B C02J N010 C041 -0.4(12) . . . . ?
C04B C02J N010 Zn2 174.6(6) . . . . ?
C04E C04Y C052 C03Q -3.4(14) . . . . ?
C04K N01B N011 C02D 2.6(11) . . . . ?
C04K N01B N011 Zn2 -179.2(5) . . . . ?
C04M C05F C054 C04U -3.4(15) . . . . ?
C04N C03G C041 N010 0.4(14) . . . . ?
C04U C03O C036 C04M -3.3(13) . . . . ?
C04U C03O P2' C02B -65.3(7) . . . . ?
C04U C03O P2' C022 45.9(7) . . . . ?
C04U C03O P2' Pd1 -178.8(6) . . . . ?
C5 C4 N3 C7 5.5(13) . . . . ?
C5 C4 N3 N2 -175.5(7) . . . . ?
C5 C4 N4 C2 -1.3(10) . . . . ?
C5 C4 N4 Zn1 -179.5(5) . . . . ?
C5 C6 N5 C2 -3.3(10) . . . . ?
C5 C6 N5 Pd1 173.6(5) . . . . ?
C5 C6 N6 C8 13.6(11) . . . . ?
C5 C6 N6 N7 -161.3(6) . . . . ?
C5' C4' N3' C7' -1.0(14) . . . . ?
C5' C4' N3' N2' 171.1(8) . . . . ?
C5' C4' N4' C2' 1.2(12) . . . . ?
C5' C4' N4' Zn1 -169.3(7) . . . . ?
C5' C6' N5' C2' -0.4(12) . . . . ?
C5' C6' N6' C8' 177.7(8) . . . . ?
C5' C6' N6' N7' -5.5(11) . . . . ?
C05F C04M C036 C03O 2.5(15) . . . . ?
C6 N6 N7 C15 159.8(6) . . . . ?
C6 N6 N7 Pd1 -21.6(7) . . . . ?
C6' N6' N7' C15' 177.3(7) . . . . ?
C8 N6 N7 C15 -15.1(9) . . . . ?
C8 N6 N7 Pd1 163.5(5) . . . . ?
C8' N6' N7' C15' -5.9(11) . . . . ?
C9 C10 C11 C12 -178.1(9) . . . . ?
C9 C10 N1 C14 178.9(8) . . . . ?
C9 C10 N1 Zn1 3.9(9) . . . . ?
C9 N2 N3 C4 175.7(8) . . . . ?
C9 N2 N3 C7 -5.3(13) . . . . ?
C9' C10' C11' C12' 178.9(9) . . . . ?
C9' C10' N1' C14' -179.1(8) . . . . ?
C9' C10' N1' Zn1 -5.3(9) . . . . ?
C9' N2' N3' C4' -172.4(8) . . . . ?
C9' N2' N3' C7' -0.1(13) . . . . ?
C10 C9 N2 N3 179.2(7) . . . . ?
C10 C9 N2 Zn1 3.5(10) . . . . ?
C10 C11 C12 C13 -1.6(16) . . . . ?
C10' C9' N2' N3' 177.0(7) . . . . ?
C10' C9' N2' Zn1 0.3(10) . . . . ?
C10' C11' C12' C13' 1.3(16) . . . . ?
C11 C10 N1 C14 -0.6(13) . . . . ?
C11 C10 N1 Zn1 -175.6(7) . . . . ?
C11 C12 C13 C14 1.1(16) . . . . ?
C11' C10' N1' C14' 1.3(13) . . . . ?
C11' C10' N1' Zn1 175.1(7) . . . . ?
C11' C12' C13' C14' -0.9(17) . . . . ?
C12 C13 C14 N1 -0.3(16) . . . . ?
C12' C13' C14' N1' 0.7(16) . . . . ?
C13 C14 N1 C10 0.0(14) . . . . ?
C13 C14 N1 Zn1 174.2(7) . . . . ?
C13' C14' N1' C10' -0.8(13) . . . . ?
C13' C14' N1' Zn1 -173.6(7) . . . . ?
C15 C16 C17 C18 178.6(9) . . . . ?
C15 C16 C21 C20 -179.8(8) . . . . ?
C15 C16 C21 P1 -3.3(12) . . . . ?
C15' C16' C17' C18' -175.0(7) . . . . ?
C15' C16' C21' C20' 173.8(7) . . . . ?
C15' C16' C21' P1' -12.7(10) . . . . ?
C16 C15 N7 N6 -179.7(7) . . . . ?
C16 C15 N7 Pd1 2.2(12) . . . . ?
C16 C17 C18 C19 3.7(16) . . . . ?
C16 C21 P1 C22 129.9(7) . . . . ?
C16 C21 P1 C28 -113.9(7) . . . . ?
C16 C21 P1 Pd1 10.4(8) . . . . ?
C16' C15' N7' N6' 176.0(7) . . . . ?
C16' C17' C18' C19' -1.2(13) . . . . ?
C16' C21' P1' C22' -153.4(6) . . . . ?
C16' C21' P1' C28' -39.6(7) . . . . ?
C16' C21' P1' Pd2 87.4(6) . . . . ?
C17 C16 C21 C20 3.7(12) . . . . ?
C17 C16 C21 P1 -179.9(7) . . . . ?
C17 C18 C19 C20 -2.2(15) . . . . ?
C17' C16' C21' C20' -5.2(11) . . . . ?
C17' C16' C21' P1' 168.3(6) . . . . ?
C17' C18' C19' C20' -0.4(13) . . . . ?
C18 C19 C20 C21 1.6(14) . . . . ?
C18' C19' C20' C21' -1.0(12) . . . . ?
C19 C20 C21 C16 -2.4(13) . . . . ?
C19 C20 C21 P1 -179.2(7) . . . . ?
C19' C20' C21' C16' 3.8(11) . . . . ?
C19' C20' C21' P1' -170.0(6) . . . . ?
C20 C21 P1 C22 -53.5(7) . . . . ?
C20 C21 P1 C28 62.7(7) . . . . ?
C20 C21 P1 Pd1 -173.0(6) . . . . ?
C20' C21' P1' C22' 20.1(6) . . . . ?
C20' C21' P1' C28' 133.9(6) . . . . ?
C20' C21' P1' Pd2 -99.0(6) . . . . ?
C21 C16 C17 C18 -4.4(14) . . . . ?
C21' C16' C17' C18' 4.0(12) . . . . ?
C022 C02C C02P N00V 150.4(7) . . . . ?
C022 C02C C040 C02R 3.6(12) . . . . ?
C22 C23 C24 C25 0.3(14) . . . . ?
C22' C23' C24' C25' -1.0(15) . . . . ?
C23 C22 C27 C26 2.4(12) . . . . ?
C23 C22 P1 C21 85.3(7) . . . . ?
C23 C22 P1 C28 -23.2(8) . . . . ?
C23 C22 P1 Pd1 -156.1(6) . . . . ?
C23 C24 C25 C26 2.4(15) . . . . ?
C23' C22' C27' C26' -0.1(12) . . . . ?
C23' C22' P1' C21' -112.0(6) . . . . ?
C23' C22' P1' C28' 141.0(6) . . . . ?
C23' C22' P1' Pd2 25.7(7) . . . . ?
C23' C24' C25' C26' 0.0(16) . . . . ?
C24 C25 C26 C27 -2.6(15) . . . . ?
C24' C25' C26' C27' 0.9(15) . . . . ?
C25 C26 C27 C22 0.2(14) . . . . ?
C25' C26' C27' C22' -0.8(13) . . . . ?
C27 C22 C23 C24 -2.6(12) . . . . ?
C27 C22 P1 C21 -91.2(6) . . . . ?
C27 C22 P1 C28 160.3(6) . . . . ?
C27 C22 P1 Pd1 27.4(6) . . . . ?
C27' C22' C23' C24' 1.0(13) . . . . ?
C27' C22' P1' C21' 64.7(7) . . . . ?
C27' C22' P1' C28' -42.3(7) . . . . ?
C27' C22' P1' Pd2 -157.6(6) . . . . ?
C28 C29 C30 C31 0.6(15) . . . . ?
C28' C29' C30' C31' 0.8(12) . . . . ?
C29 C28 C33 C32 -0.4(12) . . . . ?
C29 C28 P1 C21 54.3(7) . . . . ?
C29 C28 P1 C22 163.3(6) . . . . ?
C29 C28 P1 Pd1 -66.1(7) . . . . ?
C29 C30 C31 C32 -2.2(15) . . . . ?
C29' C28' C33' C32' 1.8(11) . . . . ?
C29' C28' P1' C21' 132.8(6) . . . . ?
C29' C28' P1' C22' -119.9(6) . . . . ?
C29' C28' P1' Pd2 -8.1(7) . . . . ?
C29' C30' C31' C32' 0.2(12) . . . . ?
C30 C31 C32 C33 2.4(14) . . . . ?
C30' C31' C32' C33' -0.2(13) . . . . ?
C31 C32 C33 C28 -1.1(13) . . . . ?
C31' C32' C33' C28' -0.8(12) . . . . ?
C33 C28 C29 C30 0.6(14) . . . . ?
C33 C28 P1 C21 -126.6(7) . . . . ?
C33 C28 P1 C22 -17.6(8) . . . . ?
C33 C28 P1 Pd1 113.0(7) . . . . ?
C33' C28' C29' C30' -1.7(11) . . . . ?
C33' C28' P1' C21' -41.3(7) . . . . ?
C33' C28' P1' C22' 66.1(7) . . . . ?
C33' C28' P1' Pd2 177.9(5) . . . . ?
C35 C36 C37 N12' 2.4(10) . . . . ?
C35 C36 C37 N13' 178.8(7) . . . . ?
C35' C36' C37' N00Z -4.2(11) . . . . ?
C35' C36' C37' N01B 177.2(7) . . . . ?
C36 C35 N10' C38 3.9(11) . . . . ?
C36 C35 N10' N9' -179.4(6) . . . . ?
C36 C35 N11' C34 -1.0(9) . . . . ?
C36 C35 N11' Zn2 178.8(5) . . . . ?
C36 C37 N12' C34 -2.3(9) . . . . ?
C36 C37 N12' Pd2 -174.9(5) . . . . ?
C36 C37 N13' C39 -5(4) . . . . ?
C36 C37 N13' C40 31(4) . . . . ?
C36 C37 N13' N14' -176.9(7) . . . . ?
C036 C03O C04U C054 0.8(12) . . . . ?
C036 C03O P2' C02B 116.4(7) . . . . ?
C036 C03O P2' C022 -132.4(6) . . . . ?
C036 C03O P2' Pd1 3.0(7) . . . . ?
C036 C04M C05F C054 0.9(16) . . . . ?
C36' C35' N00X C045 172.6(8) . . . . ?
C36' C35' N00X N00V -8.2(10) . . . . ?
C36' C35' N01A C34' 0.9(11) . . . . ?
C36' C37' N00Z C34' 2.9(11) . . . . ?
C36' C37' N00Z Zn2 -166.1(6) . . . . ?
C36' C37' N01B C04K -7.8(12) . . . . ?
C36' C37' N01B N011 166.8(7) . . . . ?
C37 N13' N14' C47 169.5(7) . . . . ?
C37 N13' N14' Pd2 -8.1(9) . . . . ?
C37' N01B N011 C02D -172.3(7) . . . . ?
C37' N01B N011 Zn2 5.9(8) . . . . ?
C39 N13' N14' C47 -3(3) . . . . ?
C39 N13' N14' Pd2 179(3) . . . . ?
C040 C02C C02P N00V -36.1(11) . . . . ?
C040 C02C C022 C03E -4.3(11) . . . . ?
C040 C02C C022 P2' 171.6(6) . . . . ?
C40 N13' N14' C47 -39(4) . . . . ?
C40 N13' N14' Pd2 144(4) . . . . ?
C41 C42 C43 C44 -175.7(11) . . . . ?
C41 C42 N8' C46 175.9(8) . . . . ?
C41 C42 N8' Zn2 -3.6(9) . . . . ?
C41 N9' N10' C35 -173.9(7) . . . . ?
C41 N9' N10' C38 3.0(11) . . . . ?
C041 C03G C04N C04B -0.9(14) . . . . ?
C42 C41 N9' N10' -176.6(7) . . . . ?
C42 C41 N9' Zn2 9.9(10) . . . . ?
C42 C43 C44 C45 0(2) . . . . ?
C43 C42 N8' C46 -2.0(14) . . . . ?
C43 C42 N8' Zn2 178.5(9) . . . . ?
C43 C44 C45 C46 -3(2) . . . . ?
C44 C45 C46 N8' 3.2(19) . . . . ?
C45 C46 N8' C42 -0.7(14) . . . . ?
C45 C46 N8' Zn2 178.7(8) . . . . ?
C47 C48 C49 C50 177.8(8) . . . . ?
C47 C48 C53 C52 -179.1(7) . . . . ?
C47 C48 C53 P2 -9.3(11) . . . . ?
C48 C47 N14' N13' 179.5(7) . . . . ?
C48 C47 N14' Pd2 -3.5(12) . . . . ?
C48 C49 C50 C51 1.7(13) . . . . ?
C48 C53 P2 C54 151.5(6) . . . . ?
C48 C53 P2 C60 -91.2(7) . . . . ?
C48 C53 P2 Pd2 24.9(7) . . . . ?
C49 C48 C53 C52 -0.4(11) . . . . ?
C49 C48 C53 P2 169.4(6) . . . . ?
C49 C50 C51 C52 -0.9(14) . . . . ?
C50 C51 C52 C53 -0.5(15) . . . . ?
C51 C52 C53 C48 1.1(13) . . . . ?
C51 C52 C53 P2 -169.3(7) . . . . ?
C52 C53 P2 C54 -38.6(7) . . . . ?
C52 C53 P2 C60 78.6(7) . . . . ?
C52 C53 P2 Pd2 -165.2(6) . . . . ?
C53 C48 C49 C50 -1.1(12) . . . . ?
C54 C55 C56 C57 -0.4(14) . . . . ?
C55 C54 C59 C58 -1.3(12) . . . . ?
C55 C54 P2 C53 -56.9(7) . . . . ?
C55 C54 P2 C60 -165.0(6) . . . . ?
C55 C54 P2 Pd2 66.0(7) . . . . ?
C55 C56 C57 C58 0.2(14) . . . . ?
C56 C57 C58 C59 -0.6(14) . . . . ?
C57 C58 C59 C54 1.1(13) . . . . ?
C59 C54 C55 C56 0.9(13) . . . . ?
C59 C54 P2 C53 123.8(7) . . . . ?
C59 C54 P2 C60 15.8(8) . . . . ?
C59 C54 P2 Pd2 -113.2(6) . . . . ?
C60 C61 C62 C63 -1.2(14) . . . . ?
C61 C60 C65 C64 0.6(11) . . . . ?
C61 C60 P2 C53 -72.3(7) . . . . ?
C61 C60 P2 C54 37.5(7) . . . . ?
C61 C60 P2 Pd2 170.2(6) . . . . ?
C61 C62 C63 C64 -0.4(14) . . . . ?
C62 C63 C64 C65 2.1(13) . . . . ?
C63 C64 C65 C60 -2.2(11) . . . . ?
C65 C60 C61 C62 1.1(12) . . . . ?
C65 C60 P2 C53 96.4(6) . . . . ?
C65 C60 P2 C54 -153.9(5) . . . . ?
C65 C60 P2 Pd2 -21.2(6) . . . . ?
F1 C78 S1 O1 -61(3) . . . . ?
F1 C78 S1 O2 62(3) . . . . ?
F1 C78 S1 O3 -177(3) . . . . ?
F1A C79 S1A O1A -178(2) . . . . ?
F1A C79 S1A O2A -58(2) . . . . ?
F1A C79 S1A O3A 59(2) . . . . ?
F2 C78 S1 O1 177(2) . . . . ?
F2 C78 S1 O2 -60(2) . . . . ?
F2 C78 S1 O3 61(2) . . . . ?
F2A C79 S1A O1A 66(2) . . . . ?
F2A C79 S1A O2A -174(2) . . . . ?
F2A C79 S1A O3A -56.9(19) . . . . ?
F3 C74 S6 O7 51(11) . . . . ?
F3 C74 S6 O8 -177(9) . . . . ?
F3 C74 S6 O9 -63(11) . . . . ?
F3A C75 S6A O7A -69(6) . . . . ?
F3A C75 S6A O8A 49(7) . . . . ?
F3A C75 S6A O9A 174(5) . . . . ?
F4 C74 S6 O7 -71(10) . . . . ?
F4 C74 S6 O8 61(10) . . . . ?
F4 C74 S6 O9 176(9) . . . . ?
F4A C75 S6A O7A 176(6) . . . . ?
F4A C75 S6A O8A -67(8) . . . . ?
F4A C75 S6A O9A 59(8) . . . . ?
F5 C74 S6 O7 -171(10) . . . . ?
F5 C74 S6 O8 -39(12) . . . . ?
F5 C74 S6 O9 76(11) . . . . ?
F5A C75 S6A O7A 80(6) . . . . ?
F5A C75 S6A O8A -162(5) . . . . ?
F5A C75 S6A O9A -36(6) . . . . ?
F6 C78 S1 O1 70(3) . . . . ?
F6 C78 S1 O2 -168(2) . . . . ?
F6 C78 S1 O3 -47(3) . . . . ?
F6A C79 S1A O1A -55(2) . . . . ?
F6A C79 S1A O2A 64(2) . . . . ?
F6A C79 S1A O3A -178.6(19) . . . . ?
F7 C72 S2 O4 -50.5(14) . . . . ?
F7 C72 S2 O5 67.7(16) . . . . ?
F7 C72 S2 O6 -173.1(16) . . . . ?
F7A C73 S2A O4A -61(3) . . . . ?
F7A C73 S2A O5A 64(3) . . . . ?
F7A C73 S2A O6A -175(3) . . . . ?
F8 C72 S2 O4 -169.0(13) . . . . ?
F8 C72 S2 O5 -50.8(16) . . . . ?
F8 C72 S2 O6 68.4(16) . . . . ?
F8A C73 S2A O4A 170(2) . . . . ?
F8A C73 S2A O5A -65(2) . . . . ?
F8A C73 S2A O6A 56(3) . . . . ?
F9 C72 S2 O4 70.7(14) . . . . ?
F9 C72 S2 O5 -171.1(15) . . . . ?
F9 C72 S2 O6 -52.0(17) . . . . ?
F9A C73 S2A O4A 53(3) . . . . ?
F9A C73 S2A O5A 178(2) . . . . ?
F9A C73 S2A O6A -61(2) . . . . ?
F10 C71 S3 O11 63.7(9) . . . . ?
F10 C71 S3 O12 -180.0(8) . . . . ?
F10 C71 S3 O13 -56.2(10) . . . . ?
F11 C71 S3 O11 -63.4(9) . . . . ?
F11 C71 S3 O12 53.0(10) . . . . ?
F11 C71 S3 O13 176.8(9) . . . . ?
F12 C71 S3 O11 179.5(8) . . . . ?
F12 C71 S3 O12 -64.1(9) . . . . ?
F12 C71 S3 O13 59.7(10) . . . . ?
F13 C76 S4 O10 -71.0(18) . . . . ?
F13 C76 S4 O14 49.1(15) . . . . ?
F13 C76 S4 O15 176.5(13) . . . . ?
F13A C77 S4A O10A -54(3) . . . . ?
F13A C77 S4A O14A 61(3) . . . . ?
F13A C77 S4A O15A 178(3) . . . . ?
F14 C76 S4 O10 172.2(16) . . . . ?
F14 C76 S4 O14 -67.7(13) . . . . ?
F14 C76 S4 O15 59.6(13) . . . . ?
F14A C77 S4A O10A -169(2) . . . . ?
F14A C77 S4A O14A -54(3) . . . . ?
F14A C77 S4A O15A 63(3) . . . . ?
F15 C76 S4 O10 58.5(18) . . . . ?
F15 C76 S4 O14 178.5(14) . . . . ?
F15 C76 S4 O15 -54.1(14) . . . . ?
F15A C77 S4A O10A 69(3) . . . . ?
F15A C77 S4A O14A -175(3) . . . . ?
F15A C77 S4A O15A -59(3) . . . . ?
F16 C84 S7 O17 179.6(6) . . . . ?
F16 C84 S7 O18 -60.5(8) . . . . ?
F16 C84 S7 O19 58.4(7) . . . . ?
F17 C84 S7 O17 60.0(8) . . . . ?
F17 C84 S7 O18 179.9(7) . . . . ?
F17 C84 S7 O19 -61.2(8) . . . . ?
F18 C84 S7 O17 -59.5(7) . . . . ?
F18 C84 S7 O18 60.5(7) . . . . ?
F18 C84 S7 O19 179.3(6) . . . . ?
F19 C85 S8 O20 61.9(15) . . . . ?
F19 C85 S8 O21 -53.9(15) . . . . ?
F19 C85 S8 O22 -174.6(13) . . . . ?
F20 C85 S8 O20 -60.0(14) . . . . ?
F20 C85 S8 O21 -175.8(12) . . . . ?
F20 C85 S8 O22 63.5(14) . . . . ?
F21 C85 S8 O20 177.8(13) . . . . ?
F21 C85 S8 O21 62.0(13) . . . . ?
F21 C85 S8 O22 -58.7(14) . . . . ?
F22 C82 S5 O23 55.1(10) . . . . ?
F22 C82 S5 O24 -65.0(10) . . . . ?
F22 C82 S5 O25 173.9(9) . . . . ?
F23 C82 S5 O23 175.2(10) . . . . ?
F23 C82 S5 O24 55.1(10) . . . . ?
F23 C82 S5 O25 -65.9(10) . . . . ?
F24 C82 S5 O23 -62.5(11) . . . . ?
F24 C82 S5 O24 177.4(9) . . . . ?
F24 C82 S5 O25 56.3(11) . . . . ?
N00X C35' C36' C37' -177.3(7) . . . . ?
N00X C35' N01A C34' -179.6(7) . . . . ?
N00Z C34' N01A C35' -2.4(12) . . . . ?
N00Z C37' N01B C04K 173.4(7) . . . . ?
N00Z C37' N01B N011 -11.9(9) . . . . ?
N1 C10 C11 C12 1.4(15) . . . . ?
N1' C10' C11' C12' -1.6(15) . . . . ?
N01A C34' N00Z C37' 0.6(12) . . . . ?
N01A C34' N00Z Zn2 168.3(6) . . . . ?
N01A C35' C36' C37' 2.2(11) . . . . ?
N01A C35' N00X C045 -6.9(11) . . . . ?
N01A C35' N00X N00V 172.2(7) . . . . ?
N01B C37' N00Z C34' -178.4(6) . . . . ?
N01B C37' N00Z Zn2 12.6(8) . . . . ?
N2 C9 C10 C11 174.6(9) . . . . ?
N2 C9 C10 N1 -4.9(12) . . . . ?
N2' C9' C10' C11' -177.0(9) . . . . ?
N2' C9' C10' N1' 3.5(11) . . . . ?
N3 C4 C5 C6 -177.1(7) . . . . ?
N3 C4 N4 C2 177.1(6) . . . . ?
N3 C4 N4 Zn1 -1.1(8) . . . . ?
N3' C4' C5' C6' 173.6(8) . . . . ?
N3' C4' N4' C2' -176.5(8) . . . . ?
N3' C4' N4' Zn1 13.0(10) . . . . ?
N4 C2 N5 C6 3.4(11) . . . . ?
N4 C2 N5 Pd1 -172.9(5) . . . . ?
N4 C4 C5 C6 1.2(11) . . . . ?
N4 C4 N3 C7 -172.9(8) . . . . ?
N4 C4 N3 N2 6.0(10) . . . . ?
N4' C2' N5' C6' -2.9(13) . . . . ?
N4' C4' C5' C6' -3.9(12) . . . . ?
N4' C4' N3' C7' 176.7(9) . . . . ?
N4' C4' N3' N2' -11.2(11) . . . . ?
N5 C2 N4 C4 -1.1(11) . . . . ?
N5 C2 N4 Zn1 176.9(5) . . . . ?
N5 C6 N6 C8 -165.5(7) . . . . ?
N5 C6 N6 N7 19.6(9) . . . . ?
N5' C2' N4' C4' 2.5(13) . . . . ?
N5' C2' N4' Zn1 171.7(7) . . . . ?
N5' C6' N6' C8' -1.5(12) . . . . ?
N5' C6' N6' N7' 175.4(7) . . . . ?
N6 C6 N5 C2 175.8(6) . . . . ?
N6 C6 N5 Pd1 -7.2(8) . . . . ?
N6' C6' N5' C2' 178.7(7) . . . . ?
N7 C15 C16 C17 172.0(8) . . . . ?
N7 C15 C16 C21 -4.5(14) . . . . ?
N7' C15' C16' C17' -26.2(11) . . . . ?
N7' C15' C16' C21' 154.8(7) . . . . ?
N8' C42 C43 C44 2.1(18) . . . . ?
N9' C41 C42 C43 174.1(9) . . . . ?
N9' C41 C42 N8' -3.9(11) . . . . ?
N010 C02J C04B C04N -0.1(12) . . . . ?
N10' C35 C36 C37 -179.3(6) . . . . ?
N10' C35 N11' C34 177.7(6) . . . . ?
N10' C35 N11' Zn2 -2.5(7) . . . . ?
N011 C02D C02J C04B -174.2(8) . . . . ?
N011 C02D C02J N010 2.5(10) . . . . ?
N11' C34 N12' C37 0.5(10) . . . . ?
N11' C34 N12' Pd2 171.5(5) . . . . ?
N11' C35 C36 C37 -0.6(10) . . . . ?
N11' C35 N10' C38 -174.8(7) . . . . ?
N11' C35 N10' N9' 1.8(9) . . . . ?
N12' C34 N11' C35 1.2(10) . . . . ?
N12' C34 N11' Zn2 -178.6(5) . . . . ?
N12' C37 N13' C39 172(4) . . . . ?
N12' C37 N13' C40 -153(4) . . . . ?
N12' C37 N13' N14' -0.3(10) . . . . ?
N13' C37 N12' C34 -178.8(6) . . . . ?
N13' C37 N12' Pd2 8.5(8) . . . . ?
N14' C47 C48 C49 176.6(8) . . . . ?
N14' C47 C48 C53 -4.6(13) . . . . ?
P1 C22 C23 C24 -179.0(6) . . . . ?
P1 C22 C27 C26 179.2(7) . . . . ?
P1 C28 C29 C30 179.8(8) . . . . ?
P1 C28 C33 C32 -179.4(6) . . . . ?
P1' C22' C23' C24' 177.9(8) . . . . ?
P1' C22' C27' C26' -176.8(7) . . . . ?
P1' C28' C29' C30' -175.9(6) . . . . ?
P1' C28' C33' C32' 175.8(6) . . . . ?
P2 C54 C55 C56 -178.4(7) . . . . ?
P2 C54 C59 C58 177.9(6) . . . . ?
P2 C60 C61 C62 169.1(6) . . . . ?
P2 C60 C65 C64 -168.3(6) . . . . ?
P2' C02B C03F C04E 177.8(6) . . . . ?
P2' C02B C03Q C052 -179.1(6) . . . . ?
P2' C03O C04U C054 -177.4(7) . . . . ?
P2' C03O C036 C04M 174.9(7) . . . . ?
Zn1 N2 N3 C4 -8.6(9) . . . . ?
Zn1 N2 N3 C7 170.4(7) . . . . ?
Zn1 N2' N3' C4' 4.3(9) . . . . ?
Zn1 N2' N3' C7' 176.7(7) . . . . ?
Zn2 N9' N10' C35 -0.3(8) . . . . ?
Zn2 N9' N10' C38 176.6(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 296 electrons were 
found in a volume of 996Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[CH2Cl2], 1[C2H3N] per Formula Unit 
which account for 256 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.063 -0.093 0.396 209.6 71.8 '1 DCM,1 MeCN'
2 -0.063 0.093 0.604 209.6 72.5 '1 DCM,1 MeCN'
3 0.054 0.049 0.155 10.5 2.0 ?
4 -0.063 0.407 0.104 209.6 72.6 '1 DCM,1 MeCN'
5 0.054 0.451 0.655 10.5 2.0 ?
6 0.063 0.593 0.896 209.6 71.7 '1 DCM,1 MeCN'
7 -0.054 0.549 0.345 10.5 1.8 ?
8 -0.054 0.951 0.845 10.5 1.9 ?
9 0.476 0.716 0.704 38.9 2.0 ?
10 0.476 0.784 0.204 38.9 1.6 ?
11 0.524 0.216 0.796 38.9 1.6 ?
12 0.524 0.284 0.296 38.9 1.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Vapour diffusion of CH2Cl2 into CH3CN solution'
####################################################################### 
# 
# 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_[Pd(1)2](OTf)2_(4)
_database_code_depnum_ccdc_archive 'CCDC 2166385'
loop_
_audit_author_name
_audit_author_address
'Reike Clauss'
;Leipzig University
Germany
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;

_extra_info                      
; The solid state structure of [Pd(1)2](OTf)2_3(CH2Cl2) ?2(CH2Cl2) contained significant 
electron density in the asymmetric unit which could not resolved sufficiently. 
This density was therefore removed by the SQUEEZE procedure of PLATON.
Two voids with each size of 91 A^3 and 41 electrons were removed from the asymmetric unit of 
[Pd(1)2](OTf)2_3(CH2Cl2) ?2(CH2Cl2) corresponding to two CH2Cl2 solvent molecules (42 electrons/molecule).
Therefore, the exact number of lattice solvent molecules should be taken with care.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H56 N14 P2 Pd, 2(C F3 O3 S), 5(C H2 Cl2)'
_chemical_formula_sum            'C69 H66 Cl10 F6 N14 O6 P2 Pd S2'
_chemical_formula_weight         1888.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.90150(10)
_cell_length_b                   38.1339(4)
_cell_length_c                   14.9542(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.1850(10)
_cell_angle_gamma                90
_cell_volume                     7846.74(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    27449
_cell_measurement_theta_min      2.1140
_cell_measurement_theta_max      27.6790

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             3832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.746
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            82553
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.825
_diffrn_reflns_theta_max         28.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17579
_reflns_number_gt                14203
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury version 3.10.3 (Macrae et al., 2006)'
_computing_publication_material  'Mercury version 3.10.3 (Macrae et al., 2006)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+24.8975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17579
_refine_ls_number_parameters     1054
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.66380(2) 0.65980(2) 0.79652(2) 0.02189(8) Uani 1 1 d . . . . .
O1 O 0.4607(3) 0.83364(9) 0.2773(2) 0.0521(9) Uani 1 1 d D . . . .
Cl1 Cl 0.30598(13) 0.68592(4) 0.08907(10) 0.0642(4) Uani 1 1 d . . . . .
P1 P 0.60148(7) 0.68793(2) 0.66897(6) 0.02170(19) Uani 1 1 d . . . . .
N1 N 0.9393(3) 0.43961(11) 1.1370(3) 0.0486(11) Uani 1 1 d . . . . .
C4 C 0.8211(3) 0.58057(12) 1.0147(3) 0.0346(10) Uani 1 1 d . . . . .
Cl4 Cl 1.11061(13) 0.61048(4) 0.30557(11) 0.0675(4) Uani 1 1 d D . . . .
O4 O 0.8186(3) 0.59436(12) 0.3779(3) 0.0771(13) Uani 1 1 d D . . . .
N4 N 0.8017(2) 0.61229(10) 1.0471(2) 0.0333(8) Uani 1 1 d . . . . .
C39 C 0.5212(4) 0.57920(12) 0.6574(3) 0.0395(10) Uani 1 1 d . . . . .
H39A H 0.525742 0.567611 0.599712 0.059 Uiso 1 1 calc R U . . .
H39B H 0.565739 0.599233 0.664967 0.059 Uiso 1 1 calc R U . . .
H39C H 0.454478 0.587408 0.658132 0.059 Uiso 1 1 calc R U . . .
C40 C 0.6806(3) 0.42835(11) 0.9773(3) 0.0363(10) Uani 1 1 d . . . . .
H40 H 0.698021 0.404809 0.966386 0.044 Uiso 1 1 calc R U . . .
C41 C 0.6818(3) 0.44097(11) 1.0686(3) 0.0359(10) Uani 1 1 d . . . . .
C42 C 0.6578(3) 0.47526(12) 1.0885(3) 0.0401(10) Uani 1 1 d . . . . .
H42 H 0.641170 0.491743 1.041240 0.048 Uiso 1 1 calc R U . . .
C43 C 0.6584(4) 0.48511(13) 1.1768(4) 0.0468(12) Uani 1 1 d . . . . .
H43 H 0.641907 0.508371 1.191505 0.056 Uiso 1 1 calc R U . . .
C44 C 0.6836(4) 0.46032(13) 1.2443(3) 0.0453(11) Uani 1 1 d . . . . .
H44 H 0.685298 0.466165 1.306299 0.054 Uiso 1 1 calc R U . . .
C45 C 0.7060(3) 0.42711(12) 1.2183(4) 0.0449(12) Uani 1 1 d . . . . .
H45 H 0.723238 0.410199 1.264471 0.054 Uiso 1 1 calc R U . . .
C46 C 0.5361(3) 0.59578(10) 0.8398(3) 0.0244(8) Uani 1 1 d . . . . .
H46 H 0.514357 0.612604 0.794528 0.029 Uiso 1 1 calc R U . . .
C47 C 0.5464(3) 0.60512(10) 0.9363(3) 0.0241(8) Uani 1 1 d . . . . .
C48 C 0.5535(3) 0.57809(11) 1.0002(3) 0.0301(8) Uani 1 1 d . . . . .
H48 H 0.553307 0.554425 0.980322 0.036 Uiso 1 1 calc R U . . .
C49 C 0.5608(3) 0.58500(12) 1.0912(3) 0.0344(9) Uani 1 1 d . . . . .
H49 H 0.566479 0.566229 1.133359 0.041 Uiso 1 1 calc R U . . .
C50 C 0.5599(3) 0.61909(12) 1.1210(3) 0.0367(10) Uani 1 1 d . . . . .
H50 H 0.562750 0.623859 1.183683 0.044 Uiso 1 1 calc R U . . .
C51 C 0.5548(3) 0.64652(11) 1.0595(3) 0.0294(8) Uani 1 1 d . . . . .
H51 H 0.555025 0.670018 1.080621 0.035 Uiso 1 1 calc R U . . .
C52 C 0.5494(3) 0.64011(10) 0.9673(3) 0.0244(8) Uani 1 1 d . . . . .
C53 C 0.4303(3) 0.68840(10) 0.8519(2) 0.0231(7) Uani 1 1 d . . . . .
C54 C 0.3582(3) 0.66281(10) 0.8516(3) 0.0266(8) Uani 1 1 d . . . . .
H54 H 0.374899 0.639909 0.873528 0.032 Uiso 1 1 calc R U . . .
C55 C 0.2624(3) 0.67091(12) 0.8194(3) 0.0345(9) Uani 1 1 d . . . . .
H55 H 0.213492 0.653514 0.819048 0.041 Uiso 1 1 calc R U . . .
C56 C 0.2378(3) 0.70441(12) 0.7876(3) 0.0342(9) Uani 1 1 d . . . . .
H56 H 0.172083 0.709840 0.765067 0.041 Uiso 1 1 calc R U . . .
C57 C 0.3082(3) 0.72964(11) 0.7887(3) 0.0323(9) Uani 1 1 d . . . . .
H57 H 0.290817 0.752522 0.767057 0.039 Uiso 1 1 calc R U . . .
C58 C 0.4045(3) 0.72213(10) 0.8211(3) 0.0265(8) Uani 1 1 d . . . . .
H58 H 0.452663 0.739872 0.822322 0.032 Uiso 1 1 calc R U . . .
C59 C 0.6041(3) 0.71461(10) 0.9577(2) 0.0245(8) Uani 1 1 d . . . . .
C60 C 0.6972(3) 0.72646(11) 0.9508(3) 0.0292(8) Uani 1 1 d . . . . .
H60 H 0.735818 0.714327 0.913319 0.035 Uiso 1 1 calc R U . . .
C61 C 0.7339(3) 0.75581(12) 0.9981(3) 0.0346(9) Uani 1 1 d . . . . .
H61 H 0.797182 0.764056 0.992176 0.041 Uiso 1 1 calc R U . . .
C62 C 0.6787(3) 0.77311(11) 1.0538(3) 0.0356(10) Uani 1 1 d . . . . .
H62 H 0.704329 0.793133 1.086762 0.043 Uiso 1 1 calc R U . . .
C63 C 0.5860(3) 0.76136(12) 1.0619(3) 0.0364(10) Uani 1 1 d . . . . .
H63 H 0.548613 0.773116 1.101142 0.044 Uiso 1 1 calc R U . . .
C64 C 0.5478(3) 0.73257(10) 1.0130(3) 0.0285(8) Uani 1 1 d . . . . .
H64 H 0.483438 0.725027 1.016956 0.034 Uiso 1 1 calc R U . . .
C66 C 0.3564(4) 0.70958(13) 0.1847(4) 0.0500(12) Uani 1 1 d . . . . .
H66A H 0.320731 0.731958 0.186974 0.060 Uiso 1 1 calc R U . . .
H66B H 0.424927 0.715236 0.179684 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6740(4) 0.40232(11) 0.8022(4) 0.0450(12) Uani 1 1 d . . . . .
H38A H 0.668786 0.399903 0.736399 0.067 Uiso 1 1 calc R U . . .
H38B H 0.628510 0.386134 0.825122 0.067 Uiso 1 1 calc R U . . .
H38C H 0.740458 0.396794 0.829791 0.067 Uiso 1 1 calc R U . . .
C37 C 0.5674(3) 0.51958(10) 0.7144(3) 0.0300(8) Uani 1 1 d . . . . .
C36 C 0.5996(3) 0.49698(10) 0.7844(3) 0.0304(9) Uani 1 1 d . . . . .
H36 H 0.608331 0.504271 0.845806 0.036 Uiso 1 1 calc R U . . .
C35 C 0.6181(3) 0.46310(11) 0.7594(3) 0.0334(9) Uani 1 1 d . . . . .
C34 C 0.5752(4) 0.47661(13) 0.6131(3) 0.0470(12) Uani 1 1 d . . . . .
H34 H 0.566947 0.469333 0.551775 0.056 Uiso 1 1 calc R U . . .
C33 C 0.6245(3) 0.75449(11) 0.7391(3) 0.0319(9) Uani 1 1 d . . . . .
H33 H 0.683830 0.745651 0.770259 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5993(4) 0.78883(12) 0.7497(4) 0.0437(11) Uani 1 1 d . . . . .
H32 H 0.641634 0.803734 0.788101 0.052 Uiso 1 1 calc R U . . .
C31 C 0.5124(4) 0.80207(12) 0.7047(4) 0.0465(12) Uani 1 1 d . . . . .
H31 H 0.495354 0.825886 0.712481 0.056 Uiso 1 1 calc R U . . .
N3 N 0.8509(3) 0.55560(10) 1.0791(3) 0.0376(9) Uani 1 1 d . . . . .
C5 C 0.8152(3) 0.57372(11) 0.9223(3) 0.0307(9) Uani 1 1 d . . . . .
H5 H 0.834977 0.551910 0.900201 0.037 Uiso 1 1 calc R U . . .
N5 N 0.7478(2) 0.63113(9) 0.8978(2) 0.0270(7) Uani 1 1 d . . . . .
O5 O 0.8545(3) 0.56546(13) 0.5221(2) 0.0674(12) Uani 1 1 d D . . . .
N6 N 0.7697(2) 0.59838(8) 0.7724(2) 0.0287(7) Uani 1 1 d . . . . .
F6 F 0.6837(4) 0.52254(13) 0.4655(4) 0.1188(18) Uani 1 1 d D . . . .
C6 C 0.7790(3) 0.60047(11) 0.8649(3) 0.0279(8) Uani 1 1 d . . . . .
N9 N 0.6559(3) 0.44924(9) 0.9117(3) 0.0351(8) Uani 1 1 d . . . . .
C9 C 0.8973(3) 0.49888(12) 1.1032(3) 0.0411(11) Uani 1 1 d . . . . .
H9 H 0.906214 0.503764 1.166180 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8024(3) 0.56800(11) 0.7264(3) 0.0360(10) Uani 1 1 d . . . . .
H8A H 0.772448 0.568238 0.662973 0.054 Uiso 1 1 calc R U . . .
H8B H 0.783407 0.546552 0.755488 0.054 Uiso 1 1 calc R U . . .
H8C H 0.873249 0.568728 0.729682 0.054 Uiso 1 1 calc R U . . .
N8 N 0.7054(3) 0.41696(10) 1.1335(3) 0.0401(9) Uani 1 1 d . . . . .
C7 C 0.8610(4) 0.56317(14) 1.1756(3) 0.0470(12) Uani 1 1 d . . . . .
H7A H 0.839064 0.587173 1.184613 0.071 Uiso 1 1 calc R U . . .
H7B H 0.929267 0.560772 1.202121 0.071 Uiso 1 1 calc R U . . .
H7C H 0.821311 0.546655 1.204839 0.071 Uiso 1 1 calc R U . . .
N7 N 0.7524(2) 0.63037(8) 0.7272(2) 0.0258(7) Uani 1 1 d . . . . .
C10 C 0.9158(3) 0.46392(13) 1.0717(3) 0.0420(11) Uani 1 1 d . . . . .
N10 N 0.6504(3) 0.43826(9) 0.8247(3) 0.0378(8) Uani 1 1 d . . . . .
N12 N 0.5541(3) 0.50983(10) 0.6275(2) 0.0405(9) Uani 1 1 d . . . . .
C12 C 0.9252(4) 0.42188(16) 0.9546(4) 0.0564(14) Uani 1 1 d . . . . .
H12 H 0.921555 0.415875 0.892521 0.068 Uiso 1 1 calc R U . . .
C11 C 0.9091(3) 0.45565(13) 0.9814(4) 0.0462(12) Uani 1 1 d . . . . .
H11 H 0.893205 0.473412 0.937245 0.055 Uiso 1 1 calc R U . . .
N11 N 0.6062(3) 0.45224(10) 0.6735(3) 0.0444(10) Uani 1 1 d . . . . .
N13 N 0.5470(3) 0.55469(8) 0.7303(2) 0.0295(7) Uani 1 1 d . . . . .
C13 C 0.9473(4) 0.39672(13) 1.0228(4) 0.0518(14) Uani 1 1 d . . . . .
H13 H 0.957924 0.372924 1.008131 0.062 Uiso 1 1 calc R U . . .
C14 C 0.9533(4) 0.40702(15) 1.1102(4) 0.0544(14) Uani 1 1 d . . . . .
H14 H 0.968640 0.389679 1.155638 0.065 Uiso 1 1 calc R U . . .
N14 N 0.5571(2) 0.56438(8) 0.8181(2) 0.0267(7) Uani 1 1 d . . . . .
C15 C 0.7886(3) 0.63565(10) 0.6539(3) 0.0284(8) Uani 1 1 d . . . . .
H15 H 0.826763 0.617502 0.633221 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7748(3) 0.66785(10) 0.6004(3) 0.0272(8) Uani 1 1 d . . . . .
C19 C 0.7705(3) 0.72762(11) 0.4936(3) 0.0360(10) Uani 1 1 d . . . . .
H19 H 0.768496 0.748105 0.457180 0.043 Uiso 1 1 calc R U . . .
C18 C 0.8443(3) 0.70370(12) 0.4922(3) 0.0379(10) Uani 1 1 d . . . . .
H18 H 0.893662 0.707608 0.455405 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8457(3) 0.67377(12) 0.5452(3) 0.0352(9) Uani 1 1 d . . . . .
H17 H 0.896046 0.657014 0.543687 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6998(3) 0.69242(10) 0.6015(2) 0.0235(7) Uani 1 1 d . . . . .
C20 C 0.6995(3) 0.72201(10) 0.5475(3) 0.0293(8) Uani 1 1 d . . . . .
H20 H 0.649072 0.738811 0.547768 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5055(3) 0.66548(9) 0.5966(2) 0.0236(7) Uani 1 1 d . . . . .
C24 C 0.4519(3) 0.63031(12) 0.4648(3) 0.0373(10) Uani 1 1 d . . . . .
H24 H 0.465512 0.618660 0.411894 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5246(3) 0.64877(11) 0.5185(3) 0.0306(9) Uani 1 1 d . . . . .
H23 H 0.587827 0.649973 0.501660 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3599(3) 0.62904(11) 0.4889(3) 0.0351(10) Uani 1 1 d . . . . .
H25 H 0.309811 0.616720 0.451845 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4116(3) 0.66323(10) 0.6204(3) 0.0259(8) Uani 1 1 d . . . . .
H27 H 0.397810 0.674104 0.674288 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3396(3) 0.64551(11) 0.5666(3) 0.0317(9) Uani 1 1 d . . . . .
H26 H 0.275909 0.644535 0.582542 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4770(3) 0.74596(11) 0.6367(3) 0.0323(9) Uani 1 1 d . . . . .
H29 H 0.435579 0.731327 0.596730 0.039 Uiso 1 1 calc R U . . .
C28 C 0.5629(3) 0.73256(10) 0.6826(3) 0.0251(8) Uani 1 1 d . . . . .
C2 C 0.7658(3) 0.63551(11) 0.9872(3) 0.0307(9) Uani 1 1 d . . . . .
H2 H 0.751016 0.657883 1.009656 0.037 Uiso 1 1 calc R U . . .
P2 P 0.55618(7) 0.67733(2) 0.89092(6) 0.02159(19) Uani 1 1 d . . . . .
N2 N 0.8689(3) 0.52318(10) 1.0466(3) 0.0394(9) Uani 1 1 d . . . . .
O2 O 0.3354(2) 0.78989(8) 0.2857(2) 0.0342(7) Uani 1 1 d D . . . .
Cl2 Cl 0.35180(11) 0.68613(4) 0.28578(10) 0.0592(3) Uani 1 1 d . . . . .
C30 C 0.4512(3) 0.78061(11) 0.6489(3) 0.0407(11) Uani 1 1 d . . . . .
H30 H 0.391419 0.789461 0.618691 0.049 Uiso 1 1 calc R U . . .
F4 F 0.6508(5) 0.54702(19) 0.3431(5) 0.077(2) Uani 0.763(4) 1 d . . P A 1
F3 F 0.4686(3) 0.75756(12) 0.4321(3) 0.0485(10) Uani 0.879(5) 1 d . . P B 1
O3 O 0.4912(3) 0.77377(11) 0.2441(2) 0.0436(10) Uani 0.879(5) 1 d . . P B 1
S1 S 0.43703(11) 0.79842(5) 0.29043(13) 0.0282(4) Uani 0.879(5) 1 d . . P B 1
F1 F 0.5776(3) 0.79716(14) 0.4278(3) 0.0529(11) Uani 0.879(5) 1 d . . P B 1
F2 F 0.4381(3) 0.81161(10) 0.4614(3) 0.0482(9) Uani 0.879(5) 1 d . . P B 1
S2 S 0.78137(12) 0.57922(4) 0.45408(11) 0.0355(5) Uani 0.763(4) 1 d . . P A 1
Cl6 Cl 0.61240(15) 0.69317(7) 0.29706(15) 0.0864(7) Uani 0.873(3) 1 d . . P C 1
O6 O 0.7044(4) 0.59808(15) 0.4873(4) 0.0669(15) Uani 0.763(4) 1 d . . P A 1
Cl5 Cl 0.78753(16) 0.66659(6) 0.24381(17) 0.0891(7) Uani 0.873(3) 1 d . . P C 1
F5 F 0.7838(4) 0.51962(12) 0.3714(4) 0.0777(15) Uani 0.763(4) 1 d . . P A 1
C67 C 0.4835(4) 0.79085(14) 0.4081(3) 0.0345(11) Uani 0.879(5) 1 d . . P B 1
C69 C 0.7208(6) 0.5401(2) 0.4078(5) 0.0494(18) Uani 0.763(4) 1 d . . P A 1
C71 C 0.7027(5) 0.66121(19) 0.3168(5) 0.0597(18) Uani 0.873(3) 1 d . . P C 1
H71A H 0.735208 0.662930 0.379979 0.072 Uiso 0.873(3) 1 calc R U P C 1
H71B H 0.672933 0.637646 0.308103 0.072 Uiso 0.873(3) 1 calc R U P C 1
C65 C 1.0282(12) 0.6235(4) 0.3816(13) 0.049(2) Uani 0.709(15) 1 d . . P D 1
H65A H 0.963357 0.627909 0.346580 0.059 Uiso 0.709(15) 1 calc R U P D 1
H65B H 1.021618 0.604119 0.424272 0.059 Uiso 0.709(15) 1 calc R U P D 1
Cl3 Cl 1.0655(2) 0.65984(5) 0.44049(18) 0.0402(9) Uani 0.709(15) 1 d . . P D 1
S3 S 0.4259(12) 0.8024(4) 0.3297(12) 0.049(4) Uani 0.121(5) 1 d D . P B 2
F11 F 0.649(3) 0.5676(9) 0.331(2) 0.129(12) Uani 0.237(4) 1 d D U P A 2
F10 F 0.6492(14) 0.5744(8) 0.4690(14) 0.132(10) Uani 0.237(4) 1 d D U P A 2
F9 F 0.5357(17) 0.7507(7) 0.2898(18) 0.053(7) Uani 0.121(5) 1 d D . P B 2
Cl8 Cl 0.6166(11) 0.6647(5) 0.3181(11) 0.0864(7) Uani 0.127(3) 1 d . . P C 2
F8 F 0.465(3) 0.7427(10) 0.399(3) 0.072(11) Uani 0.121(5) 1 d D . P B 2
O8 O 0.8690(12) 0.5366(5) 0.3836(12) 0.0669(15) Uani 0.237(4) 1 d D U P A 2
Cl7 Cl 0.7346(11) 0.6869(4) 0.1922(12) 0.0891(7) Uani 0.127(3) 1 d . . P C 2
F7 F 0.587(2) 0.7776(13) 0.407(3) 0.081(14) Uani 0.121(5) 1 d D . P B 2
O7 O 0.407(2) 0.8172(9) 0.415(2) 0.046(9) Uani 0.121(5) 1 d D . P B 2
S4 S 0.8249(5) 0.56579(19) 0.4264(4) 0.0530(18) Uani 0.237(4) 1 d D U P A 2
C68 C 0.507(2) 0.7673(9) 0.358(2) 0.0345(11) Uani 0.121(5) 1 d D . P B 2
C70 C 0.695(2) 0.5569(7) 0.4126(18) 0.066(7) Uani 0.237(4) 1 d D U P A 2
C79 C 1.024(3) 0.6150(12) 0.374(3) 0.049(2) Uani 0.291(15) 1 d D . P D 2
H79A H 0.960960 0.622065 0.340152 0.059 Uiso 0.291(15) 1 calc R U P D 2
H79B H 1.015853 0.593141 0.408068 0.059 Uiso 0.291(15) 1 calc R U P D 2
Cl10 Cl 1.0731(12) 0.6476(10) 0.4446(10) 0.182(8) Uani 0.291(15) 1 d D . P D 2
C72 C 0.715(4) 0.6514(14) 0.271(4) 0.0597(18) Uani 0.127(3) 1 d . . P C 2
H72A H 0.701957 0.628874 0.239152 0.072 Uiso 0.127(3) 1 calc R U P C 2
H72B H 0.772433 0.648587 0.318313 0.072 Uiso 0.127(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
Pd1 N7 2.054(3) . ?
Pd1 N5 2.085(3) . ?
Pd1 P1 2.2515(10) . ?
Pd1 P2 2.2975(10) . ?
O1 S1 1.403(4) . ?
O1 S3 1.541(15) . ?
Cl1 C66 1.751(5) . ?
P1 C28 1.805(4) . ?
P1 C22 1.809(4) . ?
P1 C21 1.819(4) . ?
N1 C14 1.328(7) . ?
N1 C10 1.352(6) . ?
C4 N4 1.345(6) . ?
C4 N3 1.376(5) . ?
C4 C5 1.397(6) . ?
Cl4 C79 1.70(2) . ?
Cl4 C65 1.795(11) . ?
O4 S4 1.305(7) . ?
O4 S2 1.437(5) . ?
N4 C2 1.307(5) . ?
C39 N13 1.442(5) . ?
C40 N9 1.272(6) . ?
C40 C41 1.446(7) . ?
C41 N8 1.340(5) . ?
C41 C42 1.392(6) . ?
C42 C43 1.371(7) . ?
C43 C44 1.391(7) . ?
C44 C45 1.374(7) . ?
C45 N8 1.326(7) . ?
C46 N14 1.285(5) . ?
C46 C47 1.473(5) . ?
C47 C48 1.400(5) . ?
C47 C52 1.412(5) . ?
C48 C49 1.375(6) . ?
C49 C50 1.375(6) . ?
C50 C51 1.388(6) . ?
C51 C52 1.391(5) . ?
C52 P2 1.833(4) . ?
C53 C58 1.396(5) . ?
C53 C54 1.399(5) . ?
C53 P2 1.814(4) . ?
C54 C55 1.384(6) . ?
C55 C56 1.389(6) . ?
C56 C57 1.371(6) . ?
C57 C58 1.387(5) . ?
C59 C60 1.387(5) . ?
C59 C64 1.396(5) . ?
C59 P2 1.809(4) . ?
C60 C61 1.383(6) . ?
C61 C62 1.378(6) . ?
C62 C63 1.386(6) . ?
C63 C64 1.383(6) . ?
C66 Cl2 1.765(5) . ?
C38 N10 1.460(5) . ?
C37 N12 1.339(5) . ?
C37 C36 1.381(6) . ?
C37 N13 1.396(5) . ?
C36 C35 1.380(6) . ?
C35 N11 1.337(6) . ?
C35 N10 1.389(6) . ?
C34 N12 1.325(6) . ?
C34 N11 1.325(6) . ?
C33 C32 1.370(6) . ?
C33 C28 1.392(5) . ?
C32 C31 1.392(7) . ?
C31 C30 1.373(7) . ?
N3 N2 1.365(5) . ?
N3 C7 1.458(6) . ?
C5 C6 1.381(5) . ?
N5 C2 1.335(5) . ?
N5 C6 1.364(5) . ?
O5 S4 1.431(6) . ?
O5 S2 1.431(4) . ?
N6 C6 1.372(5) . ?
N6 N7 1.399(4) . ?
N6 C8 1.453(5) . ?
F6 C69 1.261(9) . ?
F6 C70 1.55(3) . ?
N9 N10 1.358(5) . ?
C9 N2 1.280(5) . ?
C9 C10 1.450(7) . ?
N7 C15 1.285(5) . ?
C10 C11 1.376(7) . ?
C12 C11 1.377(8) . ?
C12 C13 1.403(8) . ?
N13 N14 1.352(4) . ?
C13 C14 1.356(8) . ?
C15 C16 1.464(5) . ?
C16 C17 1.392(6) . ?
C16 C21 1.404(5) . ?
C19 C18 1.375(6) . ?
C19 C20 1.378(6) . ?
C18 C17 1.388(6) . ?
C21 C20 1.387(5) . ?
C22 C23 1.388(5) . ?
C22 C27 1.404(5) . ?
C24 C25 1.379(6) . ?
C24 C23 1.389(6) . ?
C25 C26 1.384(6) . ?
C27 C26 1.369(5) . ?
C29 C30 1.388(6) . ?
C29 C28 1.388(5) . ?
O2 S3 1.418(14) . ?
O2 S1 1.442(3) . ?
F4 C69 1.297(10) . ?
F3 C67 1.344(7) . ?
O3 S1 1.442(4) . ?
S1 C67 1.810(5) . ?
F1 C67 1.321(6) . ?
F2 C67 1.343(6) . ?
S2 O6 1.435(5) . ?
S2 C69 1.801(8) . ?
Cl6 C71 1.744(8) . ?
Cl5 C71 1.729(8) . ?
F5 C69 1.345(9) . ?
C65 Cl3 1.684(9) . ?
S3 O7 1.45(3) . ?
S3 C68 1.76(4) . ?
F11 C70 1.36(3) . ?
F10 C70 1.31(3) . ?
F9 C68 1.32(3) . ?
Cl8 C72 1.70(6) . ?
F8 C68 1.31(4) . ?
O8 S4 1.460(16) . ?
Cl7 C72 1.84(6) . ?
F7 C68 1.31(4) . ?
S4 C70 1.82(3) . ?
C79 Cl10 1.705(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Pd1 N5 76.48(12) . . ?
N7 Pd1 P1 91.07(9) . . ?
N5 Pd1 P1 166.71(9) . . ?
N7 Pd1 P2 163.58(9) . . ?
N5 Pd1 P2 93.00(9) . . ?
P1 Pd1 P2 100.15(4) . . ?
C28 P1 C22 107.97(17) . . ?
C28 P1 C21 103.47(18) . . ?
C22 P1 C21 105.14(17) . . ?
C28 P1 Pd1 115.97(13) . . ?
C22 P1 Pd1 116.31(12) . . ?
C21 P1 Pd1 106.61(12) . . ?
C14 N1 C10 117.1(5) . . ?
N4 C4 N3 115.2(4) . . ?
N4 C4 C5 122.5(4) . . ?
N3 C4 C5 122.2(4) . . ?
C2 N4 C4 116.1(4) . . ?
N9 C40 C41 119.0(4) . . ?
N8 C41 C42 121.9(5) . . ?
N8 C41 C40 115.1(4) . . ?
C42 C41 C40 122.9(4) . . ?
C43 C42 C41 119.6(4) . . ?
C42 C43 C44 118.6(5) . . ?
C45 C44 C43 117.7(5) . . ?
N8 C45 C44 124.7(4) . . ?
N14 C46 C47 118.6(3) . . ?
C48 C47 C52 118.4(4) . . ?
C48 C47 C46 118.6(3) . . ?
C52 C47 C46 123.0(3) . . ?
C49 C48 C47 121.5(4) . . ?
C48 C49 C50 120.0(4) . . ?
C49 C50 C51 119.9(4) . . ?
C50 C51 C52 121.0(4) . . ?
C51 C52 C47 119.1(3) . . ?
C51 C52 P2 118.8(3) . . ?
C47 C52 P2 121.9(3) . . ?
C58 C53 C54 119.4(3) . . ?
C58 C53 P2 120.8(3) . . ?
C54 C53 P2 119.8(3) . . ?
C55 C54 C53 119.9(4) . . ?
C54 C55 C56 120.2(4) . . ?
C57 C56 C55 120.0(4) . . ?
C56 C57 C58 120.8(4) . . ?
C57 C58 C53 119.7(4) . . ?
C60 C59 C64 119.4(4) . . ?
C60 C59 P2 119.3(3) . . ?
C64 C59 P2 121.2(3) . . ?
C61 C60 C59 120.4(4) . . ?
C62 C61 C60 120.0(4) . . ?
C61 C62 C63 120.2(4) . . ?
C64 C63 C62 120.1(4) . . ?
C63 C64 C59 119.8(4) . . ?
Cl1 C66 Cl2 112.3(3) . . ?
N12 C37 C36 123.2(4) . . ?
N12 C37 N13 115.4(4) . . ?
C36 C37 N13 121.4(4) . . ?
C35 C36 C37 115.6(4) . . ?
N11 C35 C36 123.3(4) . . ?
N11 C35 N10 116.6(4) . . ?
C36 C35 N10 120.1(4) . . ?
N12 C34 N11 128.2(4) . . ?
C32 C33 C28 120.0(4) . . ?
C33 C32 C31 120.6(4) . . ?
C30 C31 C32 119.8(4) . . ?
N2 N3 C4 115.4(4) . . ?
N2 N3 C7 122.4(4) . . ?
C4 N3 C7 122.2(4) . . ?
C6 C5 C4 116.2(4) . . ?
C2 N5 C6 116.4(3) . . ?
C2 N5 Pd1 131.9(3) . . ?
C6 N5 Pd1 111.2(2) . . ?
C6 N6 N7 114.9(3) . . ?
C6 N6 C8 122.2(3) . . ?
N7 N6 C8 120.6(3) . . ?
N5 C6 N6 115.2(3) . . ?
N5 C6 C5 121.0(4) . . ?
N6 C6 C5 123.8(4) . . ?
C40 N9 N10 121.1(4) . . ?
N2 C9 C10 120.2(5) . . ?
C45 N8 C41 117.4(4) . . ?
C15 N7 N6 119.2(3) . . ?
C15 N7 Pd1 132.9(3) . . ?
N6 N7 Pd1 107.8(2) . . ?
N1 C10 C11 121.8(5) . . ?
N1 C10 C9 115.5(5) . . ?
C11 C10 C9 122.7(4) . . ?
N9 N10 C35 115.6(3) . . ?
N9 N10 C38 121.8(4) . . ?
C35 N10 C38 122.6(4) . . ?
C34 N12 C37 114.8(4) . . ?
C11 C12 C13 117.1(6) . . ?
C10 C11 C12 120.6(5) . . ?
C34 N11 C35 114.9(4) . . ?
N14 N13 C37 115.6(3) . . ?
N14 N13 C39 122.5(3) . . ?
C37 N13 C39 121.8(3) . . ?
C14 C13 C12 118.7(5) . . ?
N1 C14 C13 124.7(5) . . ?
C46 N14 N13 120.2(3) . . ?
N7 C15 C16 124.1(4) . . ?
C17 C16 C21 119.3(4) . . ?
C17 C16 C15 114.3(4) . . ?
C21 C16 C15 126.4(3) . . ?
C18 C19 C20 120.3(4) . . ?
C19 C18 C17 119.1(4) . . ?
C18 C17 C16 121.2(4) . . ?
C20 C21 C16 118.5(4) . . ?
C20 C21 P1 117.3(3) . . ?
C16 C21 P1 124.2(3) . . ?
C19 C20 C21 121.6(4) . . ?
C23 C22 C27 118.7(3) . . ?
C23 C22 P1 120.5(3) . . ?
C27 C22 P1 120.7(3) . . ?
C25 C24 C23 119.5(4) . . ?
C22 C23 C24 120.6(4) . . ?
C24 C25 C26 120.7(4) . . ?
C26 C27 C22 120.6(4) . . ?
C27 C26 C25 119.9(4) . . ?
C30 C29 C28 120.4(4) . . ?
C29 C28 C33 119.4(4) . . ?
C29 C28 P1 122.7(3) . . ?
C33 C28 P1 117.9(3) . . ?
N4 C2 N5 126.9(4) . . ?
C59 P2 C53 104.92(17) . . ?
C59 P2 C52 108.19(17) . . ?
C53 P2 C52 104.35(17) . . ?
C59 P2 Pd1 110.29(13) . . ?
C53 P2 Pd1 123.54(12) . . ?
C52 P2 Pd1 104.69(12) . . ?
C9 N2 N3 118.3(4) . . ?
C31 C30 C29 119.9(4) . . ?
O1 S1 O3 114.1(3) . . ?
O1 S1 O2 117.2(2) . . ?
O3 S1 O2 113.9(2) . . ?
O1 S1 C67 103.3(2) . . ?
O3 S1 C67 103.0(2) . . ?
O2 S1 C67 102.9(2) . . ?
O5 S2 O6 115.3(3) . . ?
O5 S2 O4 114.3(3) . . ?
O6 S2 O4 116.3(3) . . ?
O5 S2 C69 102.4(3) . . ?
O6 S2 C69 102.5(4) . . ?
O4 S2 C69 103.3(3) . . ?
F1 C67 F3 107.4(4) . . ?
F1 C67 F2 107.2(5) . . ?
F3 C67 F2 107.1(4) . . ?
F1 C67 S1 113.1(4) . . ?
F3 C67 S1 111.3(4) . . ?
F2 C67 S1 110.5(4) . . ?
F6 C69 F4 106.3(7) . . ?
F6 C69 F5 108.7(7) . . ?
F4 C69 F5 106.2(7) . . ?
F6 C69 S2 113.1(6) . . ?
F4 C69 S2 112.3(6) . . ?
F5 C69 S2 110.0(5) . . ?
Cl5 C71 Cl6 110.5(4) . . ?
Cl3 C65 Cl4 112.5(6) . . ?
O2 S3 O7 106.3(16) . . ?
O2 S3 O1 110.3(10) . . ?
O7 S3 O1 104.7(17) . . ?
O2 S3 C68 110.6(14) . . ?
O7 S3 C68 106(2) . . ?
O1 S3 C68 118.3(15) . . ?
O4 S4 O5 123.4(6) . . ?
O4 S4 O8 113.0(9) . . ?
O5 S4 O8 110.7(9) . . ?
O4 S4 C70 96.0(10) . . ?
O5 S4 C70 104.5(9) . . ?
O8 S4 C70 106.3(12) . . ?
F8 C68 F7 111(4) . . ?
F8 C68 F9 103(3) . . ?
F7 C68 F9 104(3) . . ?
F8 C68 S3 110(3) . . ?
F7 C68 S3 112(3) . . ?
F9 C68 S3 116(3) . . ?
F10 C70 F11 103(3) . . ?
F10 C70 F6 90(2) . . ?
F11 C70 F6 130(3) . . ?
F10 C70 S4 113(2) . . ?
F11 C70 S4 112(2) . . ?
F6 C70 S4 105.6(14) . . ?
Cl10 C79 Cl4 101.2(15) . . ?
Cl8 C72 Cl7 104(3) . . ?

_refine_diff_density_max         1.213
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.088



_exptl_crystal_recrystallization_method 
'Vapour diffusion of Et2O into CH2Cl2 solution'
####################################################################### 
# 
# 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_[Pd2(1)](OTf)4_(2)
_database_code_depnum_ccdc_archive 'CCDC 2166337'
loop_
_audit_author_name
_audit_author_address
'Reike Clauss'
;Leipzig University
Germany
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;

_extra_info                      
;
# start Validation Reply Form
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: The solid state structure of 2[Pd2(1)(CH3CN)2](CF3SO3)4_2(C2H3N) ?2(CF3SO3)_2(C2H3N) contained
significant electron density in the asymmetric unit which could not resolved sufficiently. 
This density was therefore removed by the SQUEEZE procedure of PLATON.  
Two voids per asymmetric unit with the same volume of 247 A^3 and 98 electrons have been identified.
Each void related to one triflate anion (CF3SO3) and one acetonitrile solvent molecule (CH3CN) (calculated 96 electrons/void).
However, the exact number of lattice solvent molecules should be taken with care.

PLAT910 Problem: Missing reflections below Theta(Min).
Response: The unit cell is reasonable large and these low angle reflections are potentially missing due to the beam stop.

# end Validation Reply Form
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C35 H34 N9 P Pd2), 4 (C F3 O3 S), 2 (C2 H3 N)'
_chemical_formula_sum            'C43 H40 F12 N11 O12 P Pd2 S4'
_chemical_formula_weight         1502.87

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           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                   23.1345(3)
_cell_length_b                   19.3453(2)
_cell_length_c                   50.1762(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.3660(10)
_cell_angle_gamma                90
_cell_volume                     22390.9(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    20891
_cell_measurement_theta_min      2.1830
_cell_measurement_theta_max      27.1000

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             12000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.929
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            87278
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         2.309
_diffrn_reflns_theta_max         27.344
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24085
_reflns_number_gt                19191
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury version 3.10.3 (Macrae et al., 2006)'
_computing_publication_material  'Mercury version 3.10.3 (Macrae et al., 2006)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+103.5645P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24085
_refine_ls_number_parameters     1398
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.061
_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
Pd1 Pd 0.74771(2) 0.42163(2) 0.37363(2) 0.03414(10) Uani 1 1 d . . . . .
P1 P 0.71948(7) 0.41526(7) 0.33032(3) 0.0421(3) Uani 1 1 d . . . . .
S1 S 0.85187(5) 0.62192(6) 0.50958(2) 0.0278(2) Uani 1 1 d . . . . .
F1 F 0.80759(18) 0.58189(16) 0.46273(6) 0.0559(10) Uani 1 1 d . . . . .
O1 O 0.80121(15) 0.59258(17) 0.52019(7) 0.0330(8) Uani 1 1 d . . . . .
N1 N 0.92649(18) 0.42219(18) 0.51959(8) 0.0275(8) Uani 1 1 d . . . . .
Pd2 Pd 0.87795(2) 0.42297(2) 0.48426(2) 0.02558(9) Uani 1 1 d . . . . .
P2 P 0.23665(6) 0.31375(7) 0.31504(3) 0.0318(3) Uani 1 1 d . . . . .
S2 S 0.58136(7) 0.66826(8) 0.41257(3) 0.0472(4) Uani 1 1 d . . . . .
F2 F 0.78424(13) 0.68576(16) 0.47335(6) 0.0439(7) Uani 1 1 d . . . . .
O2 O 0.89876(15) 0.57404(18) 0.50754(8) 0.0404(9) Uani 1 1 d . . . . .
N2 N 0.81696(18) 0.43596(19) 0.50785(8) 0.0287(9) Uani 1 1 d . . . . .
C2 C 0.8076(2) 0.4240(2) 0.43110(10) 0.0291(10) Uani 1 1 d . . . . .
H2 H 0.843198 0.417586 0.423126 0.035 Uiso 1 1 calc R U . . .
Pd3 Pd 0.28125(2) 0.30222(2) 0.35570(2) 0.02570(9) Uani 1 1 d . . . . .
S3 S 0.77932(5) 0.25102(6) 0.55937(3) 0.0339(3) Uani 1 1 d . . . . .
F3 F 0.87000(14) 0.66410(15) 0.46162(6) 0.0425(7) Uani 1 1 d . . . . .
O3 O 0.86848(17) 0.68857(17) 0.51995(7) 0.0405(9) Uani 1 1 d . . . . .
N3 N 0.76204(18) 0.4415(2) 0.49605(9) 0.0345(10) Uani 1 1 d . . . . .
Pd4 Pd 0.46527(2) 0.28335(2) 0.45001(2) 0.02369(9) Uani 1 1 d . . . . .
F4 F 0.67566(19) 0.59717(19) 0.42369(10) 0.0786(13) Uani 1 1 d . . . . .
O4 O 0.5620(2) 0.6151(2) 0.39422(10) 0.0637(13) Uani 1 1 d . . . . .
N4 N 0.80964(17) 0.42885(19) 0.45731(8) 0.0272(8) Uani 1 1 d . . . . .
C4 C 0.7577(2) 0.4380(2) 0.46890(11) 0.0318(11) Uani 1 1 d . . . . .
N5 N 0.75956(18) 0.42755(19) 0.41504(8) 0.0291(9) Uani 1 1 d . . . . .
C5 C 0.7064(2) 0.4446(2) 0.45340(11) 0.0323(11) Uani 1 1 d . . . . .
H5 H 0.670849 0.453057 0.461143 0.039 Uiso 1 1 calc R U . . .
S5 S 0.09632(7) 0.49792(7) 0.36299(3) 0.0386(3) Uani 1 1 d . . . . .
F5 F 0.68455(18) 0.7050(2) 0.43217(10) 0.0816(14) Uani 1 1 d . . . . .
O5 O 0.5661(3) 0.6563(4) 0.43901(10) 0.095(2) Uani 1 1 d . . . . .
N6 N 0.66061(19) 0.4435(2) 0.40904(9) 0.0372(10) Uani 1 1 d . . . . .
F6 F 0.67969(19) 0.6691(2) 0.39168(10) 0.0840(14) Uani 1 1 d . . . . .
O6 O 0.5718(2) 0.7381(2) 0.40338(11) 0.0698(14) Uani 1 1 d . . . . .
C6 C 0.7087(2) 0.4385(2) 0.42629(11) 0.0340(11) Uani 1 1 d . . . . .
O7 O 0.82681(16) 0.21055(19) 0.57108(9) 0.0461(10) Uani 1 1 d . . . . .
F7 F 0.7291(2) 0.2391(2) 0.60398(8) 0.0739(12) Uani 1 1 d . . . . .
N7 N 0.67045(19) 0.4560(2) 0.38215(9) 0.0371(10) Uani 1 1 d . . . . .
C7 C 0.7140(2) 0.4484(3) 0.51287(12) 0.0448(14) Uani 1 1 d . . . . .
H7A H 0.677576 0.451714 0.501605 0.067 Uiso 1 1 calc R U . . .
H7B H 0.719246 0.490313 0.523774 0.067 Uiso 1 1 calc R U . . .
H7C H 0.712707 0.408000 0.524571 0.067 Uiso 1 1 calc R U . . .
N8 N 0.8284(2) 0.3940(2) 0.36719(9) 0.0393(10) Uani 1 1 d . . . . .
C8 C 0.6015(3) 0.4418(3) 0.41760(14) 0.0519(16) Uani 1 1 d . . . . .
H8A H 0.575032 0.423869 0.403057 0.078 Uiso 1 1 calc R U . . .
H8B H 0.589646 0.488731 0.422191 0.078 Uiso 1 1 calc R U . . .
H8C H 0.600258 0.411860 0.433291 0.078 Uiso 1 1 calc R U . . .
N9 N 0.94170(18) 0.4071(2) 0.46034(8) 0.0300(9) Uani 1 1 d . . . . .
C9 C 0.8313(2) 0.4393(2) 0.53308(10) 0.0289(10) Uani 1 1 d . . . . .
H9 H 0.803906 0.446545 0.545989 0.035 Uiso 1 1 calc R U . . .
O9 O 0.79650(19) 0.31028(19) 0.54485(10) 0.0555(11) Uani 1 1 d . . . . .
F9 F 0.78597(18) 0.3263(2) 0.60282(8) 0.0717(12) Uani 1 1 d . . . . .
O8 O 0.73266(16) 0.21220(18) 0.54652(8) 0.0433(9) Uani 1 1 d . . . . .
F8 F 0.70236(14) 0.32815(17) 0.58059(8) 0.0535(9) Uani 1 1 d . . . . .
N11 N 0.42179(16) 0.30544(18) 0.47998(8) 0.0255(8) Uani 1 1 d . . . . .
C11 C 0.9159(3) 0.4324(3) 0.56648(11) 0.0385(12) Uani 1 1 d . . . . .
H11 H 0.891591 0.437664 0.580792 0.046 Uiso 1 1 calc R U . . .
C10 C 0.8922(2) 0.4310(2) 0.54005(10) 0.0295(10) Uani 1 1 d . . . . .
N10 N 0.52946(16) 0.27270(19) 0.47949(8) 0.0279(9) Uani 1 1 d . . . . .
N12 N 0.36474(16) 0.32244(19) 0.47461(8) 0.0264(8) Uani 1 1 d . . . . .
C12 C 0.9748(3) 0.4261(3) 0.57144(11) 0.0420(13) Uani 1 1 d . . . . .
H12 H 0.991766 0.427187 0.589291 0.050 Uiso 1 1 calc R U . . .
N13 N 0.38641(16) 0.30099(19) 0.43098(7) 0.0236(8) Uani 1 1 d . . . . .
O13 O 0.14728(18) 0.4617(2) 0.35637(8) 0.0485(10) Uani 1 1 d . . . . .
F13 F 0.0846(2) 0.54259(19) 0.31406(7) 0.0654(11) Uani 1 1 d . . . . .
C13 C 1.0094(3) 0.4182(3) 0.55045(11) 0.0399(12) Uani 1 1 d . . . . .
H13 H 1.050212 0.414077 0.553697 0.048 Uiso 1 1 calc R U . . .
C14 C 0.9839(2) 0.4165(2) 0.52454(10) 0.0312(11) Uani 1 1 d . . . . .
H14 H 1.007624 0.411044 0.510049 0.037 Uiso 1 1 calc R U . . .
N14 N 0.31566(16) 0.30771(19) 0.39514(7) 0.0239(8) Uani 1 1 d . . . . .
O14 O 0.05917(19) 0.4581(2) 0.37863(8) 0.0551(11) Uani 1 1 d . . . . .
F14 F 0.04224(19) 0.44687(19) 0.31987(7) 0.0654(11) Uani 1 1 d . . . . .
C16 C 0.6324(3) 0.5112(3) 0.34059(12) 0.0448(14) Uani 1 1 d . . . . .
N16 N 0.20953(16) 0.32374(19) 0.37365(8) 0.0248(8) Uani 1 1 d . . . . .
O16 O 0.8876(2) 0.5348(2) 0.40781(10) 0.0693(14) Uani 1 1 d D . . . .
C15 C 0.6312(2) 0.4918(3) 0.36834(12) 0.0422(13) Uani 1 1 d . . . . .
H15 H 0.598744 0.506573 0.377327 0.051 Uiso 1 1 calc R U . . .
N15 N 0.22158(16) 0.3432(2) 0.40046(8) 0.0261(8) Uani 1 1 d . . . . .
O15 O 0.1064(2) 0.5676(2) 0.37170(8) 0.0630(13) Uani 1 1 d . . . . .
F15 F 0.0057(2) 0.5397(3) 0.33339(9) 0.0887(15) Uani 1 1 d . . . . .
N18 N 0.3518(2) 0.2687(2) 0.34020(8) 0.0369(10) Uani 1 1 d . . . . .
C18 C 0.5901(4) 0.5878(4) 0.30668(17) 0.074(2) Uani 1 1 d . . . . .
H18 H 0.562589 0.622642 0.301446 0.089 Uiso 1 1 calc R U . . .
C17 C 0.5931(3) 0.5626(3) 0.33211(15) 0.0585(17) Uani 1 1 d . . . . .
H17 H 0.567614 0.580559 0.344391 0.070 Uiso 1 1 calc R U . . .
N17 N 0.51229(17) 0.2591(2) 0.41946(8) 0.0282(9) Uani 1 1 d . . . . .
N19 N 0.9167(3) 0.2799(5) 0.40905(15) 0.084(2) Uani 1 1 d . . . . .
C19 C 0.6268(4) 0.5628(4) 0.28849(16) 0.071(2) Uani 1 1 d . . . . .
H19 H 0.625060 0.581141 0.270887 0.086 Uiso 1 1 calc R U . . .
C21 C 0.6696(3) 0.4847(3) 0.32201(12) 0.0438(14) Uani 1 1 d . . . . .
C20 C 0.6665(3) 0.5109(3) 0.29589(14) 0.0586(17) Uani 1 1 d . . . . .
H20 H 0.691276 0.493208 0.283275 0.070 Uiso 1 1 calc R U . . .
N20 N 0.7485(3) 0.4908(3) 0.58158(12) 0.0607(15) Uani 1 1 d . . . . .
C23 C 0.6261(3) 0.3328(3) 0.31266(13) 0.0549(16) Uani 1 1 d . . . . .
H23 H 0.605886 0.374418 0.308254 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6819(3) 0.3351(3) 0.32373(11) 0.0476(15) Uani 1 1 d . . . . .
C24 C 0.5991(4) 0.2694(4) 0.30785(15) 0.069(2) Uani 1 1 d . . . . .
H24 H 0.560546 0.267626 0.299815 0.083 Uiso 1 1 calc R U . . .
C25 C 0.6281(5) 0.2093(4) 0.31474(15) 0.080(3) Uani 1 1 d . . . . .
H25 H 0.609265 0.166059 0.311788 0.096 Uiso 1 1 calc R U . . .
C26 C 0.6832(6) 0.2113(4) 0.32566(16) 0.092(3) Uani 1 1 d . . . . .
H26 H 0.703005 0.169452 0.330153 0.110 Uiso 1 1 calc R U . . .
C27 C 0.7109(4) 0.2740(3) 0.33037(14) 0.080(3) Uani 1 1 d . . . . .
H27 H 0.749693 0.275119 0.338103 0.096 Uiso 1 1 calc R U . . .
C28 C 0.7771(3) 0.4234(3) 0.30836(12) 0.0487(15) Uani 1 1 d . . . . .
C29 C 0.7866(4) 0.3755(4) 0.28905(15) 0.083(3) Uani 1 1 d . . . . .
H29 H 0.762251 0.336194 0.286603 0.099 Uiso 1 1 calc R U . . .
C30 C 0.8319(6) 0.3852(6) 0.2733(2) 0.118(4) Uani 1 1 d . . . . .
H30 H 0.838519 0.352069 0.259888 0.141 Uiso 1 1 calc R U . . .
C33 C 0.9783(2) 0.3949(2) 0.44732(10) 0.0302(10) Uani 1 1 d . . . . .
C32 C 0.8591(3) 0.4873(5) 0.29587(16) 0.073(2) Uani 1 1 d . . . . .
H32 H 0.884776 0.525418 0.298593 0.087 Uiso 1 1 calc R U . . .
C31 C 0.8677(5) 0.4414(6) 0.27646(19) 0.100(3) Uani 1 1 d . . . . .
H31 H 0.898221 0.447949 0.265068 0.119 Uiso 1 1 calc R U . . .
C34 C 1.0256(2) 0.3786(3) 0.43094(11) 0.0460(14) Uani 1 1 d . . . . .
H34A H 1.018776 0.333379 0.422500 0.069 Uiso 1 1 calc R U . . .
H34B H 1.062165 0.377516 0.442183 0.069 Uiso 1 1 calc R U . . .
H34C H 1.027906 0.414023 0.417083 0.069 Uiso 1 1 calc R U . . .
C35 C 0.8743(3) 0.3889(3) 0.36217(12) 0.0444(13) Uani 1 1 d . . . . .
C38 C 0.34556(19) 0.3198(2) 0.44819(9) 0.0239(9) Uani 1 1 d . . . . .
C37 C 0.3689(2) 0.2947(2) 0.40535(9) 0.0258(10) Uani 1 1 d . . . . .
H37 H 0.396512 0.279818 0.393490 0.031 Uiso 1 1 calc R U . . .
C36 C 0.9338(3) 0.3845(4) 0.35490(16) 0.0664(19) Uani 1 1 d . . . . .
H36A H 0.946532 0.336213 0.355741 0.100 Uiso 1 1 calc R U . . .
H36B H 0.958828 0.412290 0.367352 0.100 Uiso 1 1 calc R U . . .
H36C H 0.936033 0.402074 0.336687 0.100 Uiso 1 1 calc R U . . .
C39 C 0.28916(19) 0.3342(2) 0.43904(9) 0.0247(9) Uani 1 1 d . . . . .
H39 H 0.261074 0.347204 0.450952 0.030 Uiso 1 1 calc R U . . .
C03I C 0.8141(3) 0.4801(4) 0.31176(14) 0.0605(18) Uani 1 1 d . . . . .
H03I H 0.808057 0.513654 0.325092 0.073 Uiso 1 1 calc R U . . .
C42 C 0.1756(2) 0.3705(3) 0.41584(9) 0.0298(10) Uani 1 1 d . . . . .
H42A H 0.150266 0.400581 0.404411 0.045 Uiso 1 1 calc R U . . .
H42B H 0.192872 0.397211 0.431044 0.045 Uiso 1 1 calc R U . . .
H42C H 0.152961 0.332198 0.422411 0.045 Uiso 1 1 calc R U . . .
C41 C 0.3312(2) 0.3440(3) 0.49662(9) 0.0302(10) Uani 1 1 d . . . . .
H41A H 0.292026 0.357074 0.489618 0.045 Uiso 1 1 calc R U . . .
H41B H 0.350132 0.383723 0.505732 0.045 Uiso 1 1 calc R U . . .
H41C H 0.328929 0.305753 0.509296 0.045 Uiso 1 1 calc R U . . .
C40 C 0.27505(19) 0.3288(2) 0.41190(9) 0.0247(9) Uani 1 1 d . . . . .
C47 C 0.6233(2) 0.2521(3) 0.50040(11) 0.0350(12) Uani 1 1 d . . . . .
H47 H 0.663009 0.241350 0.498825 0.042 Uiso 1 1 calc R U . . .
C46 C 0.6030(2) 0.2623(3) 0.52518(11) 0.0368(12) Uani 1 1 d . . . . .
H46 H 0.628366 0.257775 0.540903 0.044 Uiso 1 1 calc R U . . .
C45 C 0.5450(2) 0.2793(3) 0.52695(11) 0.0347(11) Uani 1 1 d . . . . .
H45 H 0.530242 0.287283 0.543842 0.042 Uiso 1 1 calc R U . . .
C44 C 0.5092(2) 0.2844(2) 0.50378(10) 0.0273(10) Uani 1 1 d . . . . .
C43 C 0.4484(2) 0.3034(2) 0.50364(10) 0.0284(10) Uani 1 1 d . . . . .
H43 H 0.429880 0.313493 0.519445 0.034 Uiso 1 1 calc R U . . .
C48 C 0.5855(2) 0.2577(2) 0.47779(11) 0.0311(11) Uani 1 1 d . . . . .
H48 H 0.599559 0.250671 0.460706 0.037 Uiso 1 1 calc R U . . .
C49 C 0.1559(2) 0.3179(2) 0.36518(10) 0.0306(10) Uani 1 1 d . . . . .
H49 H 0.128812 0.326665 0.378074 0.037 Uiso 1 1 calc R U . . .
C74 C 0.7479(3) 0.2882(3) 0.58823(13) 0.0454(14) Uani 1 1 d . . . . .
C73 C 0.6588(3) 0.6587(3) 0.41550(14) 0.0536(16) Uani 1 1 d . . . . .
C72 C 0.8269(2) 0.6391(2) 0.47519(10) 0.0319(11) Uani 1 1 d . . . . .
C71 C 0.4390(4) 0.1978(5) 0.32414(19) 0.087(3) Uani 1 1 d . . . . .
H71A H 0.445343 0.210142 0.305645 0.130 Uiso 1 1 calc R U . . .
H71B H 0.429889 0.148468 0.325136 0.130 Uiso 1 1 calc R U . . .
H71C H 0.474095 0.207819 0.335667 0.130 Uiso 1 1 calc R U . . .
C70 C 0.3904(3) 0.2384(4) 0.33309(13) 0.0556(17) Uani 1 1 d . . . . .
C69 C 0.5763(3) 0.2317(3) 0.38081(11) 0.0448(14) Uani 1 1 d . . . . .
H69A H 0.562704 0.258350 0.364948 0.067 Uiso 1 1 calc R U . . .
H69B H 0.574094 0.182222 0.376676 0.067 Uiso 1 1 calc R U . . .
H69C H 0.616590 0.244225 0.386175 0.067 Uiso 1 1 calc R U . . .
C68 C 0.5402(2) 0.2470(3) 0.40250(10) 0.0317(11) Uani 1 1 d . . . . .
C67 C 0.2978(3) 0.4328(3) 0.30800(14) 0.0552(17) Uani 1 1 d . . . . .
H67 H 0.330111 0.406777 0.315210 0.066 Uiso 1 1 calc R U . . .
C66 C 0.3049(3) 0.5007(4) 0.30021(16) 0.066(2) Uani 1 1 d . . . . .
H66 H 0.342146 0.521558 0.302162 0.080 Uiso 1 1 calc R U . . .
C65 C 0.2585(3) 0.5374(3) 0.28978(15) 0.0630(19) Uani 1 1 d . . . . .
H65 H 0.263881 0.583432 0.283888 0.076 Uiso 1 1 calc R U . . .
C64 C 0.2046(3) 0.5092(3) 0.28763(15) 0.0637(19) Uani 1 1 d . . . . .
H64 H 0.172356 0.535942 0.280782 0.076 Uiso 1 1 calc R U . . .
C63 C 0.1967(3) 0.4413(3) 0.29547(13) 0.0515(15) Uani 1 1 d . . . . .
H63 H 0.158999 0.421510 0.294060 0.062 Uiso 1 1 calc R U . . .
C62 C 0.2432(2) 0.4030(3) 0.30521(10) 0.0350(12) Uani 1 1 d . . . . .
C61 C 0.2586(3) 0.1895(3) 0.29174(13) 0.0596(18) Uani 1 1 d . . . . .
H61 H 0.237372 0.169767 0.305322 0.072 Uiso 1 1 calc R U . . .
C60 C 0.2836(4) 0.1475(4) 0.27321(15) 0.074(2) Uani 1 1 d . . . . .
H60 H 0.280258 0.098686 0.274385 0.089 Uiso 1 1 calc R U . . .
C59 C 0.3128(4) 0.1760(4) 0.25351(15) 0.072(2) Uani 1 1 d . . . . .
H59 H 0.328792 0.147064 0.240659 0.086 Uiso 1 1 calc R U . . .
C58 C 0.3194(4) 0.2451(5) 0.25200(16) 0.080(2) Uani 1 1 d . . . . .
H58 H 0.341056 0.264229 0.238427 0.096 Uiso 1 1 calc R U . . .
C57 C 0.2952(3) 0.2883(4) 0.26992(13) 0.0604(18) Uani 1 1 d . . . . .
H57 H 0.299111 0.336967 0.268463 0.072 Uiso 1 1 calc R U . . .
C56 C 0.2651(3) 0.2599(3) 0.29003(11) 0.0397(12) Uani 1 1 d . . . . .
C55 C 0.1608(2) 0.2945(2) 0.31550(10) 0.0329(11) Uani 1 1 d . . . . .
C54 C 0.1301(3) 0.2773(3) 0.29128(11) 0.0388(12) Uani 1 1 d . . . . .
H54 H 0.150184 0.272078 0.275563 0.047 Uiso 1 1 calc R U . . .
C53 C 0.0706(3) 0.2679(3) 0.29018(12) 0.0464(14) Uani 1 1 d . . . . .
H53 H 0.049971 0.256487 0.273681 0.056 Uiso 1 1 calc R U . . .
C52 C 0.0414(3) 0.2749(3) 0.31281(12) 0.0474(14) Uani 1 1 d . . . . .
H52 H 0.000487 0.269481 0.311820 0.057 Uiso 1 1 calc R U . . .
C51 C 0.0712(2) 0.2900(3) 0.33707(12) 0.0391(12) Uani 1 1 d . . . . .
H51 H 0.050807 0.293573 0.352736 0.047 Uiso 1 1 calc R U . . .
C50 C 0.1311(2) 0.2999(2) 0.33865(10) 0.0310(10) Uani 1 1 d . . . . .
C81 C 0.7305(4) 0.4661(4) 0.63130(15) 0.074(2) Uani 1 1 d . . . . .
H81A H 0.718135 0.418018 0.633140 0.111 Uiso 1 1 calc R U . . .
H81B H 0.700589 0.497093 0.637290 0.111 Uiso 1 1 calc R U . . .
H81C H 0.766877 0.473664 0.642257 0.111 Uiso 1 1 calc R U . . .
C80 C 0.7394(3) 0.4804(3) 0.60334(15) 0.0516(16) Uani 1 1 d . . . . .
C78 C 0.9190(4) 0.2306(5) 0.3985(2) 0.081(3) Uani 1 1 d . . . . .
C76 C 0.0548(3) 0.5079(3) 0.33078(12) 0.0488(15) Uani 1 1 d . . . . .
S6 S 0.88390(9) 0.58342(8) 0.38620(4) 0.0422(6) Uani 0.849(5) 1 d . . P A 1
O18 O 0.8831(3) 0.5552(3) 0.35977(12) 0.0584(15) Uani 0.849(5) 1 d . . P A 1
F18 F 0.8044(2) 0.6548(2) 0.40932(9) 0.0556(11) Uani 0.849(5) 1 d . . P A 1
C77 C 0.8117(4) 0.6125(4) 0.38826(13) 0.0418(16) Uani 0.849(5) 1 d . U P A 1
O17 O 0.9179(2) 0.6453(2) 0.39043(11) 0.0501(13) Uani 0.849(5) 1 d . U P A 1
F17 F 0.77278(19) 0.5624(2) 0.38969(12) 0.0544(12) Uani 0.849(5) 1 d . . P A 1
F16 F 0.79188(18) 0.6508(2) 0.36683(8) 0.0527(11) Uani 0.849(5) 1 d . . P A 1
C79 C 0.9252(15) 0.1763(16) 0.3739(8) 0.124(12) Uani 0.44(4) 1 d . . P B 1
H79A H 0.964718 0.178328 0.368200 0.187 Uiso 0.44(4) 1 calc R U P B 1
H79B H 0.897553 0.188660 0.358917 0.187 Uiso 0.44(4) 1 calc R U P B 1
H79C H 0.917039 0.129349 0.379950 0.187 Uiso 0.44(4) 1 calc R U P B 1
S7 S 0.8451(5) 0.5887(5) 0.3914(2) 0.043(3) Uani 0.151(5) 1 d D . P A 2
O19 O 0.7926(14) 0.5592(12) 0.3744(6) 0.040(7) Uani 0.151(5) 1 d . . P A 2
F19 F 0.9173(14) 0.5348(15) 0.3614(6) 0.064(8) Uani 0.151(5) 1 d . . P A 2
C83 C 0.9200(7) 0.1605(14) 0.3910(6) 0.096(10) Uani 0.56(4) 1 d . . P B 2
H83A H 0.955123 0.151301 0.381783 0.144 Uiso 0.56(4) 1 calc R U P B 2
H83B H 0.885759 0.150096 0.378955 0.144 Uiso 0.56(4) 1 calc R U P B 2
H83C H 0.919963 0.131372 0.406949 0.144 Uiso 0.56(4) 1 calc R U P B 2
O20 O 0.8316(15) 0.6587(17) 0.4000(7) 0.0584(15) Uani 0.151(5) 1 d . . P A 2
F20 F 0.9412(12) 0.6380(12) 0.3756(5) 0.0556(11) Uani 0.151(5) 1 d . . P A 2
F21 F 0.8769(11) 0.6227(14) 0.3438(5) 0.065(8) Uani 0.151(5) 1 d . . P A 2
C82 C 0.8972(16) 0.596(2) 0.3665(7) 0.0418(16) Uani 0.151(5) 1 d D U P A 2
S4 S 0.54681(14) 0.49091(18) 0.50179(8) 0.0605(9) Uani 0.5 1 d D . P A -1
O11 O 0.5058(4) 0.5491(6) 0.5027(3) 0.068(3) Uani 0.5 1 d . . P A -1
F10 F 0.5306(4) 0.4646(5) 0.5556(2) 0.088(3) Uani 0.5 1 d . . P A -1
O10 O 0.5223(7) 0.4290(7) 0.4959(3) 0.097(4) Uani 0.5 1 d . . P A -1
C75 C 0.5726(6) 0.4879(8) 0.5394(3) 0.094(7) Uani 0.5 1 d D . P A -1
F11 F 0.6067(4) 0.4294(5) 0.54262(19) 0.088(3) Uani 0.5 1 d . . P A -1
F12 F 0.6052(4) 0.5337(4) 0.54663(16) 0.071(2) Uani 0.5 1 d . . P A -1
O12 O 0.5949(4) 0.5155(7) 0.4781(2) 0.068(3) Uani 0.425(2) 1 d D U P A -1
O12B O 0.598(2) 0.512(4) 0.4908(15) 0.068(3) Uani 0.075(2) 1 d D . P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N7 1.984(5) . ?
Pd1 N8 1.991(5) . ?
Pd1 N5 2.078(4) . ?
Pd1 P1 2.2243(15) . ?
P1 C22 1.796(6) . ?
P1 C28 1.799(7) . ?
P1 C21 1.799(6) . ?
S1 O3 1.432(4) . ?
S1 O2 1.436(4) . ?
S1 O1 1.440(3) . ?
S1 C72 1.808(5) . ?
F1 C72 1.332(6) . ?
N1 C14 1.336(6) . ?
N1 C10 1.355(6) . ?
N1 Pd2 2.025(4) . ?
Pd2 N2 1.926(4) . ?
Pd2 N9 1.995(4) . ?
Pd2 N4 2.003(4) . ?
P2 C56 1.794(6) . ?
P2 C55 1.796(5) . ?
P2 C62 1.806(5) . ?
P2 Pd3 2.2265(13) . ?
S2 O5 1.418(5) . ?
S2 O4 1.429(4) . ?
S2 O6 1.439(5) . ?
S2 C73 1.796(7) . ?
F2 C72 1.336(6) . ?
N2 C9 1.286(6) . ?
N2 N3 1.364(6) . ?
C2 N4 1.315(6) . ?
C2 N5 1.325(6) . ?
Pd3 N18 1.969(5) . ?
Pd3 N16 1.991(4) . ?
Pd3 N14 2.079(4) . ?
S3 O8 1.428(4) . ?
S3 O9 1.431(4) . ?
S3 O7 1.438(4) . ?
S3 C74 1.818(6) . ?
F3 C72 1.339(6) . ?
N3 C4 1.360(7) . ?
N3 C7 1.452(6) . ?
Pd4 N11 1.920(4) . ?
Pd4 N17 2.002(4) . ?
Pd4 N13 2.023(4) . ?
Pd4 N10 2.025(4) . ?
F4 C73 1.308(7) . ?
N4 C4 1.386(6) . ?
C4 C5 1.375(7) . ?
N5 C6 1.359(7) . ?
C5 C6 1.370(7) . ?
S5 O15 1.432(4) . ?
S5 O13 1.432(4) . ?
S5 O14 1.432(4) . ?
S5 C76 1.826(6) . ?
F5 C73 1.335(8) . ?
N6 C6 1.361(7) . ?
N6 N7 1.406(6) . ?
N6 C8 1.465(7) . ?
F6 C73 1.338(8) . ?
F7 C74 1.330(7) . ?
N7 C15 1.298(7) . ?
N8 C35 1.116(7) . ?
N9 C33 1.132(6) . ?
C9 C10 1.435(7) . ?
F9 C74 1.326(7) . ?
F8 C74 1.338(6) . ?
N11 C43 1.295(6) . ?
N11 N12 1.367(5) . ?
C11 C12 1.373(8) . ?
C11 C10 1.396(7) . ?
N10 C48 1.337(6) . ?
N10 C44 1.358(6) . ?
N12 C38 1.367(6) . ?
N12 C41 1.458(6) . ?
C12 C13 1.378(8) . ?
N13 C37 1.324(6) . ?
N13 C38 1.377(6) . ?
F13 C76 1.311(7) . ?
C13 C14 1.386(7) . ?
N14 C37 1.322(6) . ?
N14 C40 1.370(6) . ?
F14 C76 1.324(7) . ?
C16 C17 1.393(8) . ?
C16 C21 1.412(9) . ?
C16 C15 1.444(8) . ?
N16 C49 1.284(6) . ?
N16 N15 1.404(5) . ?
O16 S6 1.433(5) . ?
O16 S7 1.615(12) . ?
N15 C40 1.352(6) . ?
N15 C42 1.460(6) . ?
F15 C76 1.308(7) . ?
N18 C70 1.149(8) . ?
C18 C17 1.363(10) . ?
C18 C19 1.381(12) . ?
N17 C68 1.131(6) . ?
N19 C78 1.093(10) . ?
C19 C20 1.391(10) . ?
C21 C20 1.402(8) . ?
N20 C80 1.145(8) . ?
C23 C22 1.365(9) . ?
C23 C24 1.390(9) . ?
C22 C27 1.389(9) . ?
C24 C25 1.373(12) . ?
C25 C26 1.348(14) . ?
C26 C27 1.383(11) . ?
C28 C29 1.370(9) . ?
C28 C03I 1.395(9) . ?
C29 C30 1.371(13) . ?
C30 C31 1.370(14) . ?
C33 C34 1.453(7) . ?
C32 C31 1.344(12) . ?
C32 C03I 1.365(10) . ?
C35 C36 1.451(9) . ?
C38 C39 1.378(6) . ?
C39 C40 1.380(6) . ?
C47 C46 1.377(8) . ?
C47 C48 1.384(7) . ?
C46 C45 1.393(7) . ?
C45 C44 1.377(7) . ?
C44 C43 1.454(7) . ?
C49 C50 1.452(7) . ?
C71 C70 1.468(10) . ?
C69 C68 1.453(7) . ?
C67 C66 1.383(9) . ?
C67 C62 1.385(8) . ?
C66 C65 1.358(10) . ?
C65 C64 1.358(10) . ?
C64 C63 1.387(8) . ?
C63 C62 1.366(8) . ?
C61 C56 1.374(8) . ?
C61 C60 1.393(10) . ?
C60 C59 1.356(11) . ?
C59 C58 1.347(11) . ?
C58 C57 1.377(10) . ?
C57 C56 1.382(8) . ?
C55 C50 1.398(7) . ?
C55 C54 1.399(7) . ?
C54 C53 1.386(8) . ?
C53 C52 1.372(9) . ?
C52 C51 1.384(8) . ?
C51 C50 1.394(7) . ?
C81 C80 1.460(10) . ?
C78 C83 1.41(2) . ?
C78 C79 1.63(4) . ?
S6 O18 1.433(6) . ?
S6 O17 1.440(5) . ?
S6 C77 1.773(10) . ?
F18 C77 1.357(8) . ?
C77 F17 1.329(8) . ?
C77 F16 1.357(9) . ?
S7 O20 1.46(3) . ?
S7 O19 1.54(3) . ?
S7 C82 1.806(19) . ?
F19 C82 1.30(5) . ?
F20 C82 1.36(5) . ?
F21 C82 1.31(5) . ?
S4 O10 1.348(14) . ?
S4 O12B 1.41(2) . ?
S4 O11 1.475(10) . ?
S4 O12 1.754(11) . ?
S4 C75 1.937(16) . ?
F10 C75 1.388(15) . ?
C75 F12 1.202(17) . ?
C75 F11 1.382(16) . ?
O12 O12B 0.64(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Pd1 N8 174.79(18) . . ?
N7 Pd1 N5 79.55(17) . . ?
N8 Pd1 N5 97.07(17) . . ?
N7 Pd1 P1 91.54(14) . . ?
N8 Pd1 P1 92.04(13) . . ?
N5 Pd1 P1 170.54(12) . . ?
C22 P1 C28 109.5(3) . . ?
C22 P1 C21 108.0(3) . . ?
C28 P1 C21 106.5(3) . . ?
C22 P1 Pd1 109.3(2) . . ?
C28 P1 Pd1 114.7(2) . . ?
C21 P1 Pd1 108.7(2) . . ?
O3 S1 O2 115.1(2) . . ?
O3 S1 O1 115.1(2) . . ?
O2 S1 O1 114.4(2) . . ?
O3 S1 C72 103.8(2) . . ?
O2 S1 C72 103.8(2) . . ?
O1 S1 C72 102.5(2) . . ?
C14 N1 C10 120.0(4) . . ?
C14 N1 Pd2 129.8(3) . . ?
C10 N1 Pd2 110.2(3) . . ?
N2 Pd2 N9 178.44(17) . . ?
N2 Pd2 N4 80.24(17) . . ?
N9 Pd2 N4 100.58(16) . . ?
N2 Pd2 N1 81.17(17) . . ?
N9 Pd2 N1 98.02(16) . . ?
N4 Pd2 N1 161.40(16) . . ?
C56 P2 C55 107.4(3) . . ?
C56 P2 C62 108.7(3) . . ?
C55 P2 C62 107.7(2) . . ?
C56 P2 Pd3 114.44(19) . . ?
C55 P2 Pd3 110.65(17) . . ?
C62 P2 Pd3 107.67(17) . . ?
O5 S2 O4 113.4(3) . . ?
O5 S2 O6 114.2(4) . . ?
O4 S2 O6 115.8(3) . . ?
O5 S2 C73 103.0(4) . . ?
O4 S2 C73 103.9(3) . . ?
O6 S2 C73 104.6(3) . . ?
C9 N2 N3 125.8(4) . . ?
C9 N2 Pd2 117.8(3) . . ?
N3 N2 Pd2 116.4(3) . . ?
N4 C2 N5 124.6(5) . . ?
N18 Pd3 N16 172.37(17) . . ?
N18 Pd3 N14 97.13(16) . . ?
N16 Pd3 N14 80.26(15) . . ?
N18 Pd3 P2 90.62(14) . . ?
N16 Pd3 P2 92.83(12) . . ?
N14 Pd3 P2 169.89(11) . . ?
O8 S3 O9 114.9(3) . . ?
O8 S3 O7 115.2(2) . . ?
O9 S3 O7 114.3(3) . . ?
O8 S3 C74 103.5(3) . . ?
O9 S3 C74 103.4(3) . . ?
O7 S3 C74 103.3(3) . . ?
C4 N3 N2 115.2(4) . . ?
C4 N3 C7 125.8(5) . . ?
N2 N3 C7 118.9(4) . . ?
N11 Pd4 N17 178.40(16) . . ?
N11 Pd4 N13 79.90(16) . . ?
N17 Pd4 N13 101.61(15) . . ?
N11 Pd4 N10 81.34(16) . . ?
N17 Pd4 N10 97.15(16) . . ?
N13 Pd4 N10 161.24(16) . . ?
C2 N4 C4 117.6(4) . . ?
C2 N4 Pd2 129.6(3) . . ?
C4 N4 Pd2 112.9(3) . . ?
N3 C4 C5 123.9(5) . . ?
N3 C4 N4 115.2(5) . . ?
C5 C4 N4 120.9(5) . . ?
C2 N5 C6 117.9(4) . . ?
C2 N5 Pd1 130.3(3) . . ?
C6 N5 Pd1 111.8(3) . . ?
C6 C5 C4 117.1(5) . . ?
O15 S5 O13 114.4(3) . . ?
O15 S5 O14 115.5(3) . . ?
O13 S5 O14 113.8(3) . . ?
O15 S5 C76 103.5(3) . . ?
O13 S5 C76 103.5(3) . . ?
O14 S5 C76 104.1(3) . . ?
C6 N6 N7 116.0(4) . . ?
C6 N6 C8 123.3(5) . . ?
N7 N6 C8 120.5(4) . . ?
N5 C6 N6 116.0(5) . . ?
N5 C6 C5 121.8(5) . . ?
N6 C6 C5 122.2(5) . . ?
C15 N7 N6 116.5(5) . . ?
C15 N7 Pd1 131.9(4) . . ?
N6 N7 Pd1 111.3(3) . . ?
C35 N8 Pd1 168.9(5) . . ?
C33 N9 Pd2 176.5(4) . . ?
N2 C9 C10 114.1(4) . . ?
C43 N11 N12 124.9(4) . . ?
C43 N11 Pd4 118.0(3) . . ?
N12 N11 Pd4 117.0(3) . . ?
C12 C11 C10 118.9(5) . . ?
N1 C10 C11 120.8(5) . . ?
N1 C10 C9 116.8(4) . . ?
C11 C10 C9 122.4(5) . . ?
C48 N10 C44 119.7(4) . . ?
C48 N10 Pd4 129.5(4) . . ?
C44 N10 Pd4 110.8(3) . . ?
C38 N12 N11 114.8(4) . . ?
C38 N12 C41 126.4(4) . . ?
N11 N12 C41 118.7(4) . . ?
C11 C12 C13 119.8(5) . . ?
C37 N13 C38 117.4(4) . . ?
C37 N13 Pd4 129.9(3) . . ?
C38 N13 Pd4 112.7(3) . . ?
C12 C13 C14 119.3(5) . . ?
N1 C14 C13 121.2(5) . . ?
C37 N14 C40 118.8(4) . . ?
C37 N14 Pd3 129.6(3) . . ?
C40 N14 Pd3 111.6(3) . . ?
C17 C16 C21 118.3(6) . . ?
C17 C16 C15 114.9(6) . . ?
C21 C16 C15 126.8(5) . . ?
C49 N16 N15 117.2(4) . . ?
C49 N16 Pd3 130.5(3) . . ?
N15 N16 Pd3 112.2(3) . . ?
N7 C15 C16 126.1(6) . . ?
C40 N15 N16 117.4(4) . . ?
C40 N15 C42 122.0(4) . . ?
N16 N15 C42 120.3(4) . . ?
C70 N18 Pd3 168.1(5) . . ?
C17 C18 C19 120.2(7) . . ?
C18 C17 C16 121.8(7) . . ?
C68 N17 Pd4 177.7(4) . . ?
C18 C19 C20 120.2(7) . . ?
C20 C21 C16 119.7(6) . . ?
C20 C21 P1 118.2(5) . . ?
C16 C21 P1 122.0(4) . . ?
C19 C20 C21 119.8(7) . . ?
C22 C23 C24 120.0(7) . . ?
C23 C22 C27 119.6(6) . . ?
C23 C22 P1 122.2(5) . . ?
C27 C22 P1 118.2(6) . . ?
C25 C24 C23 119.8(8) . . ?
C26 C25 C24 120.5(7) . . ?
C25 C26 C27 120.5(8) . . ?
C26 C27 C22 119.7(8) . . ?
C29 C28 C03I 119.1(7) . . ?
C29 C28 P1 122.8(6) . . ?
C03I C28 P1 118.1(5) . . ?
C28 C29 C30 119.2(8) . . ?
C31 C30 C29 121.5(9) . . ?
N9 C33 C34 179.2(6) . . ?
C31 C32 C03I 121.2(8) . . ?
C32 C31 C30 119.1(9) . . ?
N8 C35 C36 177.8(8) . . ?
N12 C38 N13 115.5(4) . . ?
N12 C38 C39 123.0(4) . . ?
N13 C38 C39 121.5(4) . . ?
N14 C37 N13 124.5(4) . . ?
C38 C39 C40 117.4(4) . . ?
C32 C03I C28 119.8(7) . . ?
N15 C40 N14 116.6(4) . . ?
N15 C40 C39 122.9(4) . . ?
N14 C40 C39 120.4(4) . . ?
C46 C47 C48 119.4(5) . . ?
C47 C46 C45 119.2(5) . . ?
C44 C45 C46 118.9(5) . . ?
N10 C44 C45 121.4(4) . . ?
N10 C44 C43 115.9(4) . . ?
C45 C44 C43 122.7(5) . . ?
N11 C43 C44 113.9(4) . . ?
N10 C48 C47 121.4(5) . . ?
N16 C49 C50 129.0(5) . . ?
F9 C74 F7 107.6(5) . . ?
F9 C74 F8 108.2(5) . . ?
F7 C74 F8 107.3(5) . . ?
F9 C74 S3 111.7(4) . . ?
F7 C74 S3 111.0(4) . . ?
F8 C74 S3 110.7(4) . . ?
F4 C73 F5 107.8(6) . . ?
F4 C73 F6 107.4(6) . . ?
F5 C73 F6 106.5(5) . . ?
F4 C73 S2 113.0(4) . . ?
F5 C73 S2 112.1(5) . . ?
F6 C73 S2 109.7(5) . . ?
F1 C72 F2 108.0(4) . . ?
F1 C72 F3 107.3(4) . . ?
F2 C72 F3 107.2(4) . . ?
F1 C72 S1 111.5(3) . . ?
F2 C72 S1 111.7(3) . . ?
F3 C72 S1 110.8(4) . . ?
N18 C70 C71 178.4(8) . . ?
N17 C68 C69 179.6(6) . . ?
C66 C67 C62 119.5(6) . . ?
C65 C66 C67 119.8(6) . . ?
C66 C65 C64 121.0(6) . . ?
C65 C64 C63 119.8(7) . . ?
C62 C63 C64 119.8(6) . . ?
C63 C62 C67 119.9(5) . . ?
C63 C62 P2 122.4(4) . . ?
C67 C62 P2 117.7(4) . . ?
C56 C61 C60 118.9(7) . . ?
C59 C60 C61 120.3(7) . . ?
C58 C59 C60 120.6(7) . . ?
C59 C58 C57 120.7(7) . . ?
C58 C57 C56 119.3(7) . . ?
C61 C56 C57 120.2(6) . . ?
C61 C56 P2 118.9(5) . . ?
C57 C56 P2 120.9(5) . . ?
C50 C55 C54 119.4(5) . . ?
C50 C55 P2 122.5(4) . . ?
C54 C55 P2 118.0(4) . . ?
C53 C54 C55 120.1(5) . . ?
C52 C53 C54 120.3(5) . . ?
C53 C52 C51 120.3(6) . . ?
C52 C51 C50 120.4(5) . . ?
C51 C50 C55 119.4(5) . . ?
C51 C50 C49 114.1(5) . . ?
C55 C50 C49 126.4(5) . . ?
N20 C80 C81 177.4(8) . . ?
N19 C78 C83 166.3(17) . . ?
N19 C78 C79 159.3(15) . . ?
F15 C76 F13 109.0(5) . . ?
F15 C76 F14 107.3(6) . . ?
F13 C76 F14 107.5(5) . . ?
F15 C76 S5 111.3(4) . . ?
F13 C76 S5 110.7(5) . . ?
F14 C76 S5 110.8(4) . . ?
O18 S6 O16 116.5(4) . . ?
O18 S6 O17 114.9(4) . . ?
O16 S6 O17 115.7(3) . . ?
O18 S6 C77 103.2(4) . . ?
O16 S6 C77 99.6(3) . . ?
O17 S6 C77 103.6(3) . . ?
F17 C77 F16 104.6(6) . . ?
F17 C77 F18 105.8(6) . . ?
F16 C77 F18 103.4(6) . . ?
F17 C77 S6 114.7(6) . . ?
F16 C77 S6 113.0(5) . . ?
F18 C77 S6 114.2(6) . . ?
O20 S7 O19 109.1(19) . . ?
O20 S7 O16 125.7(16) . . ?
O19 S7 O16 117.9(11) . . ?
O20 S7 C82 108(2) . . ?
O19 S7 C82 100.7(19) . . ?
O16 S7 C82 89.3(15) . . ?
F19 C82 F21 108(3) . . ?
F19 C82 F20 110(3) . . ?
F21 C82 F20 105(3) . . ?
F19 C82 S7 110(2) . . ?
F21 C82 S7 115(3) . . ?
F20 C82 S7 109(2) . . ?
O10 S4 O12B 122(3) . . ?
O10 S4 O11 115.1(8) . . ?
O12B S4 O11 111(3) . . ?
O10 S4 O12 111.7(9) . . ?
O12B S4 O12 20(4) . . ?
O11 S4 O12 104.9(7) . . ?
O10 S4 C75 106.3(8) . . ?
O12B S4 C75 100(3) . . ?
O11 S4 C75 98.2(7) . . ?
O12 S4 C75 120.3(6) . . ?
F12 C75 F11 103.2(12) . . ?
F12 C75 F10 121.0(14) . . ?
F11 C75 F10 94.9(10) . . ?
F12 C75 S4 114.3(9) . . ?
F11 C75 S4 105.6(10) . . ?
F10 C75 S4 113.8(11) . . ?
O12B O12 S4 48(3) . . ?
O12 O12B S4 112(7) . . ?

_refine_diff_density_max         1.663
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.108



_exptl_crystal_recrystallization_method 
'Vapour diffusion of Et2O into CH3CN solution'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_[Pd(1)]4(OTf)8_(3)
_database_code_depnum_ccdc_archive 'CCDC 2166380'
loop_
_audit_author_name
_audit_author_address
'Reike Clauss'
;Leipzig University
Germany
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;

_extra_info                      
;
# start Validation Reply Form
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: The solid state structure of [Pd(1)]4(CF3SO3)8_4(C2H3N)_2(CH2Cl2) ?(CF3SO3)_x(CH2Cl2)_y(C2H3N) contained
significant electron density in the asymmetric unit which could not resolved sufficiently. 
This density was therefore removed by the SQUEEZE procedure of PLATON.  
One void per asymmetric unit with the volume of 1042 A^3 and 318 electrons was identified relating to one triflate anion (CF3SO3 = 74 electrons) 
and significat unidentified high number of solvent molecules dichloromethane x(CH2Cl2) and acetonitrile y(CH3CN) (0 < x < 5, 0 < y < 11).
Due to this the exact amount of lattice solvent molecules could not be determined.

PLAT910 Problem: Missing reflections below Theta(Min).
Response: The unit cell is reasonable large and these low angle reflections are probably missing due to the beam stop.

PLAT934 Problem: Report number of outliers.
Response: Some reflections were omitted due to the beam stop.

# end Validation Reply Form
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C124 H112 N28 P4 Pd4, 8(C F3 O3 S), C Cl2, 4(C2 H3 N)'
_chemical_formula_sum            'C141 H124 Cl2 F24 N32 O24 P4 Pd4 S8'
_chemical_formula_weight         3983.57

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'
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   26.4899(3)
_cell_length_b                   21.7388(3)
_cell_length_c                   32.7073(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.3690(10)
_cell_angle_gamma                90
_cell_volume                     18752.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    46470
_cell_measurement_theta_min      1.9390
_cell_measurement_theta_max      27.0340

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             8032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.619
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            251333
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.794
_diffrn_reflns_theta_max         27.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             39418
_reflns_number_gt                27477
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury version 3.10.3 (Macrae et al., 2006)'
_computing_publication_material  'Mercury version 3.10.3 (Macrae et al., 2006)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+35.4849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         39418
_refine_ls_number_parameters     2237
_refine_ls_number_restraints     304
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C13C C 0.2018(2) 0.2772(2) 1.05143(15) 0.0448(12) Uani 1 1 d . . . . .
H13C H 0.208895 0.251922 1.074933 0.054 Uiso 1 1 calc R U . . .
Cl1 Cl 0.49046(10) 0.54019(11) 1.05579(8) 0.1081(7) Uani 1 1 d . . . . .
F1 F 0.31087(19) 0.3406(3) 0.28121(19) 0.133(2) Uani 1 1 d . . . . .
O1 O 0.44841(16) 0.3615(2) 0.27205(12) 0.0676(12) Uani 1 1 d . . . . .
S1 S 0.40211(6) 0.33070(7) 0.25810(5) 0.0578(4) Uani 1 1 d . . . . .
F2 F 0.37005(19) 0.3499(2) 0.33027(14) 0.1042(16) Uani 1 1 d . . . . .
Cl2 Cl 0.39601(11) 0.54761(15) 1.09027(9) 0.1373(10) Uani 1 1 d . . . . .
S2 S 0.09363(7) 0.20207(8) 0.73709(6) 0.0714(5) Uani 1 1 d . . . . .
O2 O 0.38201(18) 0.3490(2) 0.21785(13) 0.0721(12) Uani 1 1 d . . . . .
C2C C 0.07035(18) 0.4158(2) 0.79046(14) 0.0345(10) Uani 1 1 d . . . . .
H2C H 0.065758 0.442382 0.767373 0.041 Uiso 1 1 calc R U . . .
F3 F 0.35527(18) 0.4230(2) 0.28743(15) 0.1055(15) Uani 1 1 d . . . . .
O3 O 0.4022(2) 0.2669(2) 0.26628(15) 0.0845(15) Uani 1 1 d . . . . .
C4C C 0.10806(17) 0.3957(2) 0.85308(13) 0.0334(10) Uani 1 1 d . . . . .
O4 O 0.05414(19) 0.2075(3) 0.70485(16) 0.1008(19) Uani 1 1 d . . . . .
S4 S 0.61007(6) 0.10836(7) 1.17006(4) 0.0537(4) Uani 1 1 d . . . . .
F4 F 0.12922(18) 0.1043(2) 0.70367(15) 0.0970(14) Uani 1 1 d . . . . .
C6C C 0.05159(15) 0.32401(19) 0.82005(12) 0.0255(9) Uani 1 1 d . . . . .
O6 O 0.1158(2) 0.2597(2) 0.74918(18) 0.0968(18) Uani 1 1 d . . . . .
F6 F 0.18538(16) 0.15672(19) 0.73978(15) 0.0909(13) Uani 1 1 d . . . . .
S7 S 0.38965(5) 0.34336(7) 1.06249(4) 0.0470(3) Uani 1 1 d D . . . .
C7C C 0.1659(3) 0.4752(3) 0.88604(17) 0.0635(18) Uani 1 1 d . . . . .
H7CA H 0.159108 0.494902 0.859130 0.095 Uiso 1 1 calc R U . . .
H7CB H 0.202410 0.468091 0.891691 0.095 Uiso 1 1 calc R U . . .
H7CC H 0.154159 0.502053 0.907288 0.095 Uiso 1 1 calc R U . . .
S8 S 0.75751(8) 0.11304(7) 0.92256(5) 0.0714(5) Uani 1 1 d D . . . .
C8C C 0.0265(2) 0.2247(2) 0.84915(15) 0.0530(15) Uani 1 1 d . . . . .
H8CA H -0.007707 0.209809 0.852785 0.080 Uiso 1 1 calc R U . . .
H8CB H 0.041406 0.243069 0.874865 0.080 Uiso 1 1 calc R U . . .
H8CC H 0.047604 0.190248 0.841622 0.080 Uiso 1 1 calc R U . . .
S9 S 0.26350(5) 0.60864(6) 0.89843(4) 0.0421(3) Uani 1 1 d . . . . .
C9C C 0.17393(17) 0.3947(2) 0.95052(13) 0.0336(10) Uani 1 1 d . . . . .
H9C H 0.190142 0.433728 0.951417 0.040 Uiso 1 1 calc R U . . .
O10 O 0.61289(18) 0.0885(2) 1.12849(13) 0.0807(14) Uani 1 1 d . . . . .
F10 F 0.5774(2) 0.2163(2) 1.14729(15) 0.1197(19) Uani 1 1 d . . . . .
C10C C 0.18155(17) 0.3525(2) 0.98488(13) 0.0315(10) Uani 1 1 d . . . . .
O11 O 0.56170(17) 0.1022(2) 1.18538(14) 0.0765(13) Uani 1 1 d . . . . .
F11 F 0.6587(2) 0.2060(2) 1.15070(16) 0.1137(17) Uani 1 1 d . . . . .
C11C C 0.1523(2) 0.3012(2) 0.98899(15) 0.0458(13) Uani 1 1 d . . . . .
H11C H 0.125422 0.291704 0.968657 0.055 Uiso 1 1 calc R U . . .
C12C C 0.1619(2) 0.2632(2) 1.02275(16) 0.0501(14) Uani 1 1 d . . . . .
H12C H 0.141465 0.228060 1.026129 0.060 Uiso 1 1 calc R U . . .
O12 O 0.65063(17) 0.08777(19) 1.19898(12) 0.0657(11) Uani 1 1 d . . . . .
F12 F 0.62118(18) 0.21504(18) 1.20545(14) 0.0947(14) Uani 1 1 d . . . . .
C14C C 0.23089(18) 0.3279(2) 1.04576(13) 0.0353(10) Uani 1 1 d . . . . .
H14C H 0.259019 0.336537 1.065107 0.042 Uiso 1 1 calc R U . . .
C15C C -0.02717(17) 0.2077(2) 0.77441(13) 0.0320(10) Uani 1 1 d . . . . .
H15C H -0.019411 0.178809 0.795882 0.038 Uiso 1 1 calc R U . . .
C16C C -0.06039(17) 0.1852(2) 0.73950(14) 0.0344(10) Uani 1 1 d . . . . .
C17C C -0.0715(2) 0.1228(2) 0.74123(18) 0.0516(14) Uani 1 1 d . . . . .
H17C H -0.058428 0.099451 0.764405 0.062 Uiso 1 1 calc R U . . .
F18 F 0.41642(15) 0.3214(2) 0.98910(12) 0.0874(12) Uani 1 1 d D . . . .
C18C C -0.1012(2) 0.0941(3) 0.7100(2) 0.069(2) Uani 1 1 d . . . . .
H18C H -0.108495 0.051431 0.711824 0.082 Uiso 1 1 calc R U . . .
C19C C -0.1202(3) 0.1274(3) 0.6761(2) 0.072(2) Uani 1 1 d . . . . .
H19C H -0.140070 0.107509 0.654305 0.086 Uiso 1 1 calc R U . . .
O19 O 0.41436(16) 0.37237(17) 1.09805(10) 0.0550(10) Uani 1 1 d . . . . .
P1A P 0.55559(5) 0.28684(6) 0.80316(3) 0.0339(3) Uani 1 1 d . . . . .
Pd1A Pd 0.50541(2) 0.33719(2) 0.75497(2) 0.02809(8) Uani 1 1 d . . . . .
N1A N 0.26917(13) 0.39550(16) 0.48868(10) 0.0267(7) Uani 1 1 d . . . . .
Pd1B Pd 0.26286(2) 0.44329(2) 1.00738(2) 0.02566(8) Uani 1 1 d . . . . .
P1B P 0.21963(4) 0.48972(6) 1.05371(4) 0.0356(3) Uani 1 1 d . . . . .
N1B N 0.51261(14) 0.41758(17) 0.78658(10) 0.0309(8) Uani 1 1 d . . . . .
Pd1C Pd -0.01369(2) 0.33729(2) 0.74620(2) 0.02410(8) Uani 1 1 d . . . . .
N1C N 0.22076(14) 0.36591(16) 1.01343(11) 0.0300(8) Uani 1 1 d . . . . .
P1C P -0.07500(4) 0.30133(5) 0.70145(3) 0.0296(2) Uani 1 1 d . . . . .
N1D N -0.01974(13) 0.42113(16) 0.71933(10) 0.0269(7) Uani 1 1 d . . . . .
Pd1D Pd 0.22262(2) 0.46914(2) 0.49324(2) 0.02630(8) Uani 1 1 d . . . . .
P1D P 0.26068(4) 0.51714(5) 0.44424(3) 0.0274(2) Uani 1 1 d . . . . .
C20C C -0.1105(2) 0.1890(2) 0.67382(17) 0.0533(15) Uani 1 1 d . . . . .
H20C H -0.124447 0.211694 0.650636 0.064 Uiso 1 1 calc R U . . .
O20 O 0.35094(19) 0.3786(3) 1.04183(13) 0.115(2) Uani 1 1 d . . . . .
O21 O 0.3789(3) 0.2812(2) 1.06680(14) 0.143(3) Uani 1 1 d . . . . .
C21C C -0.08042(18) 0.2192(2) 0.70514(14) 0.0363(11) Uani 1 1 d . . . . .
C22C C -0.13687(17) 0.3297(2) 0.70983(13) 0.0320(10) Uani 1 1 d . . . . .
O22 O 0.80110(17) 0.14845(19) 0.93732(15) 0.0737(13) Uani 1 1 d . . . . .
O23 O 0.7319(2) 0.0759(3) 0.94839(17) 0.125(3) Uani 1 1 d . . . . .
F23 F 0.7071(2) 0.2154(2) 0.90861(18) 0.127(2) Uani 1 1 d D . . . .
C23C C -0.17651(18) 0.3306(2) 0.67880(15) 0.0385(11) Uani 1 1 d . . . . .
H23C H -0.170638 0.318850 0.651666 0.046 Uiso 1 1 calc R U . . .
C24C C -0.2243(2) 0.3484(3) 0.68736(17) 0.0517(14) Uani 1 1 d . . . . .
H24C H -0.251540 0.348709 0.666275 0.062 Uiso 1 1 calc R U . . .
C25C C -0.2324(2) 0.3659(3) 0.72662(18) 0.0568(15) Uani 1 1 d . . . . .
H25C H -0.265281 0.378589 0.732353 0.068 Uiso 1 1 calc R U . . .
C26C C -0.1941(2) 0.3653(3) 0.75747(17) 0.0495(13) Uani 1 1 d . . . . .
H26C H -0.200227 0.377644 0.784430 0.059 Uiso 1 1 calc R U . . .
O26 O 0.21076(15) 0.6154(2) 0.90400(15) 0.0730(13) Uani 1 1 d . . . . .
C27C C -0.14594(19) 0.3464(2) 0.74904(14) 0.0376(11) Uani 1 1 d . . . . .
H27C H -0.119172 0.345138 0.770486 0.045 Uiso 1 1 calc R U . . .
O27 O 0.27995(16) 0.54607(16) 0.89953(12) 0.0563(10) Uani 1 1 d . . . . .
N2A N 0.35071(15) 0.40320(18) 0.58127(11) 0.0380(9) Uani 1 1 d . . . . .
C29C C -0.0289(2) 0.2839(3) 0.63011(16) 0.0665(18) Uani 1 1 d . . . . .
H29C H -0.016512 0.246496 0.642182 0.080 Uiso 1 1 calc R U . . .
F29 F 0.2492(2) 0.6902(2) 0.84070(14) 0.130(2) Uani 1 1 d . . . . .
C28C C -0.06252(18) 0.3202(3) 0.64948(13) 0.0414(12) Uani 1 1 d . . . . .
O28 O 0.29697(14) 0.65095(15) 0.92163(10) 0.0449(8) Uani 1 1 d . . . . .
F28 F 0.2395(2) 0.5960(2) 0.82004(12) 0.1152(18) Uani 1 1 d . . . . .
C2A C 0.4344(2) 0.4303(2) 0.70794(14) 0.0464(13) Uani 1 1 d . . . . .
H2A H 0.442667 0.456806 0.730647 0.056 Uiso 1 1 calc R U . . .
C2B C 0.29572(18) 0.3581(2) 0.93962(13) 0.0335(10) Uani 1 1 d . . . . .
H2B H 0.269971 0.330996 0.947047 0.040 Uiso 1 1 calc R U . . .
N2B N 0.41711(15) 0.40281(18) 0.85507(11) 0.0364(9) Uani 1 1 d . . . . .
N2D N 0.06916(15) 0.41265(17) 0.64481(11) 0.0347(9) Uani 1 1 d . . . . .
C2D C 0.19453(18) 0.3813(2) 0.56115(13) 0.0329(10) Uani 1 1 d . . . . .
H2D H 0.222548 0.357268 0.554468 0.039 Uiso 1 1 calc R U . . .
N2C N 0.14475(14) 0.37814(17) 0.91885(11) 0.0327(8) Uani 1 1 d . . . . .
C30C C -0.0137(3) 0.3035(5) 0.59258(18) 0.092(3) Uani 1 1 d . . . . .
H30C H 0.008695 0.278668 0.578650 0.111 Uiso 1 1 calc R U . . .
F30 F 0.3142(2) 0.6318(3) 0.83572(14) 0.129(2) Uani 1 1 d . . . . .
C31C C -0.0307(3) 0.3579(5) 0.5756(2) 0.091(3) Uani 1 1 d . . . . .
H31C H -0.019505 0.371047 0.550276 0.109 Uiso 1 1 calc R U . . .
C33C C -0.0796(2) 0.3750(3) 0.63152(14) 0.0458(13) Uani 1 1 d . . . . .
H33C H -0.102478 0.400051 0.644796 0.055 Uiso 1 1 calc R U . . .
C32C C -0.0636(3) 0.3935(3) 0.59469(17) 0.0681(19) Uani 1 1 d . . . . .
H32C H -0.075526 0.431145 0.582564 0.082 Uiso 1 1 calc R U . . .
C35 C 0.1438(3) 0.1624(4) 0.7144(2) 0.081(2) Uani 1 1 d . . . . .
C34 C 0.3572(3) 0.3615(4) 0.2914(3) 0.081(2) Uani 1 1 d . . . . .
C37 C 0.6168(3) 0.1887(4) 1.1682(2) 0.076(2) Uani 1 1 d . . . . .
N3B N 0.38154(16) 0.36322(18) 0.86545(12) 0.0393(9) Uani 1 1 d . . . . .
N3A N 0.36179(18) 0.4402(2) 0.61414(13) 0.0494(11) Uani 1 1 d . . . . .
N3D N 0.10506(16) 0.37449(17) 0.63229(12) 0.0382(9) Uani 1 1 d . . . . .
N3C N 0.13912(15) 0.41661(17) 0.88605(11) 0.0375(9) Uani 1 1 d . . . . .
C45 C 0.4843(4) 0.4620(4) 0.3389(3) 0.127(4) Uani 1 1 d . . . . .
H45A H 0.502721 0.454420 0.314769 0.191 Uiso 1 1 calc R U . . .
H45B H 0.473177 0.504967 0.338946 0.191 Uiso 1 1 calc R U . . .
H45C H 0.454676 0.434860 0.338037 0.191 Uiso 1 1 calc R U . . .
N45 N 0.5401(4) 0.4447(6) 0.4070(3) 0.179(5) Uani 1 1 d . . . . .
C44 C 0.2683(4) 0.6324(4) 0.8457(2) 0.093(3) Uani 1 1 d . . . . .
N4A N 0.40472(18) 0.4533(2) 0.67802(13) 0.0505(12) Uani 1 1 d . . . . .
C49 C 0.5917(6) 0.2011(5) 0.9689(5) 0.242(10) Uani 1 1 d . . . . .
H49A H 0.558527 0.197946 0.979645 0.363 Uiso 1 1 calc R U . . .
H49B H 0.616423 0.176062 0.985772 0.363 Uiso 1 1 calc R U . . .
H49C H 0.589233 0.186228 0.940495 0.363 Uiso 1 1 calc R U . . .
N49 N 0.6183(3) 0.3122(4) 0.9724(2) 0.091(2) Uani 1 1 d . . . . .
C48 C 0.5661(2) 0.3432(3) 1.1045(2) 0.0593(15) Uani 1 1 d . . . . .
C47 C 0.5843(3) 0.3033(3) 1.0723(2) 0.0677(17) Uani 1 1 d . . . . .
H47A H 0.571499 0.318912 1.045194 0.102 Uiso 1 1 calc R U . . .
H47B H 0.572091 0.261247 1.075650 0.102 Uiso 1 1 calc R U . . .
H47C H 0.621483 0.303435 1.074745 0.102 Uiso 1 1 calc R U . . .
N47 N 0.5510(2) 0.3725(3) 1.12706(19) 0.0778(17) Uani 1 1 d . . . . .
C46 C 0.5187(4) 0.4492(5) 0.3774(3) 0.112(3) Uani 1 1 d . . . . .
C4A C 0.39257(19) 0.4149(2) 0.64599(14) 0.0417(12) Uani 1 1 d . . . . .
C4B C 0.35702(17) 0.3798(2) 0.89865(13) 0.0317(10) Uani 1 1 d . . . . .
N4B N 0.32165(15) 0.33998(16) 0.90955(11) 0.0350(9) Uani 1 1 d . . . . .
N4D N 0.16852(15) 0.36010(17) 0.59002(11) 0.0357(9) Uani 1 1 d . . . . .
C4D C 0.13078(18) 0.3960(2) 0.60054(13) 0.0334(10) Uani 1 1 d . . . . .
N4C N 0.10165(15) 0.43429(17) 0.82090(11) 0.0363(9) Uani 1 1 d . . . . .
C52 C 0.4893(4) 0.1401(6) 1.0449(4) 0.134(4) Uani 1 1 d . . . . .
C51 C 0.5010(5) 0.1038(7) 1.0785(2) 0.241(10) Uani 1 1 d . . . . .
H51A H 0.470536 0.081687 1.085175 0.361 Uiso 1 1 calc R U . . .
H51B H 0.513581 0.129470 1.101880 0.361 Uiso 1 1 calc R U . . .
H51C H 0.527149 0.074073 1.072598 0.361 Uiso 1 1 calc R U . . .
N51 N 0.4886(4) 0.1629(4) 1.0076(3) 0.138(3) Uani 1 1 d . . . . .
C50 C 0.6080(3) 0.2646(5) 0.9701(2) 0.091(3) Uani 1 1 d . . . . .
C5A C 0.40961(18) 0.3548(2) 0.64559(14) 0.0372(11) Uani 1 1 d . . . . .
H5A H 0.399880 0.328073 0.623263 0.045 Uiso 1 1 calc R U . . .
N5A N 0.45462(14) 0.37431(17) 0.71097(10) 0.0326(8) Uani 1 1 d . . . . .
O5 O 0.08423(18) 0.16307(19) 0.77096(14) 0.0750(14) Uani 1 1 d . . . . .
F5 F 0.15667(19) 0.1893(2) 0.68062(15) 0.118(2) Uani 1 1 d . . . . .
C5C C 0.08475(16) 0.33881(19) 0.85345(13) 0.0293(9) Uani 1 1 d . . . . .
H5C H 0.091383 0.311164 0.875807 0.035 Uiso 1 1 calc R U . . .
N5D N 0.18583(13) 0.43347(16) 0.53999(10) 0.0279(8) Uani 1 1 d . . . . .
C5D C 0.11754(18) 0.4511(2) 0.58065(13) 0.0341(10) Uani 1 1 d . . . . .
H5D H 0.090521 0.475898 0.588506 0.041 Uiso 1 1 calc R U . . .
N5C N 0.04405(13) 0.36366(16) 0.78807(10) 0.0260(7) Uani 1 1 d . . . . .
C5B C 0.36802(16) 0.4350(2) 0.91951(12) 0.0293(9) Uani 1 1 d . . . . .
H5B H 0.394142 0.461775 0.912385 0.035 Uiso 1 1 calc R U . . .
N5B N 0.30148(13) 0.41008(15) 0.96082(10) 0.0258(7) Uani 1 1 d . . . . .
C6B C 0.33868(16) 0.44823(19) 0.95102(12) 0.0269(9) Uani 1 1 d . . . . .
N6B N 0.34559(13) 0.50067(16) 0.97446(10) 0.0272(7) Uani 1 1 d . . . . .
C6A C 0.44158(18) 0.3351(2) 0.67920(13) 0.0327(10) Uani 1 1 d . . . . .
N6A N 0.46136(15) 0.27770(17) 0.68282(11) 0.0369(9) Uani 1 1 d . . . . .
N6D N 0.13557(14) 0.51886(17) 0.52536(11) 0.0333(9) Uani 1 1 d . . . . .
C6D C 0.14548(17) 0.4679(2) 0.54907(12) 0.0298(9) Uani 1 1 d . . . . .
N6C N 0.02381(14) 0.27094(16) 0.81663(10) 0.0312(8) Uani 1 1 d . . . . .
C7B C 0.3693(2) 0.3070(2) 0.84167(16) 0.0499(14) Uani 1 1 d . . . . .
H7BA H 0.359095 0.317826 0.812999 0.075 Uiso 1 1 calc R U . . .
H7BB H 0.341366 0.285346 0.853172 0.075 Uiso 1 1 calc R U . . .
H7BC H 0.399135 0.280190 0.842975 0.075 Uiso 1 1 calc R U . . .
N7B N 0.30416(13) 0.51704(16) 0.99594(10) 0.0269(8) Uani 1 1 d . . . . .
C7A C 0.3409(3) 0.5019(3) 0.6155(2) 0.084(3) Uani 1 1 d . . . . .
H7AA H 0.349039 0.524866 0.591134 0.126 Uiso 1 1 calc R U . . .
H7AB H 0.355664 0.522979 0.640256 0.126 Uiso 1 1 calc R U . . .
H7AC H 0.304047 0.499500 0.615895 0.126 Uiso 1 1 calc R U . . .
N7A N 0.49698(14) 0.26574(17) 0.71650(11) 0.0318(8) Uani 1 1 d . . . . .
N7D N 0.17229(14) 0.53615(17) 0.49967(10) 0.0306(8) Uani 1 1 d . . . . .
C7D C 0.1191(2) 0.3177(2) 0.65445(17) 0.0532(15) Uani 1 1 d . . . . .
H7DA H 0.090054 0.289540 0.652514 0.080 Uiso 1 1 calc R U . . .
H7DB H 0.129082 0.327166 0.683369 0.080 Uiso 1 1 calc R U . . .
H7DC H 0.147547 0.298203 0.642322 0.080 Uiso 1 1 calc R U . . .
N7C N -0.00692(13) 0.26116(16) 0.78019(10) 0.0269(7) Uani 1 1 d . . . . .
C8A C 0.4475(2) 0.2291(2) 0.65333(15) 0.0493(14) Uani 1 1 d . . . . .
H8AA H 0.416706 0.240930 0.636188 0.074 Uiso 1 1 calc R U . . .
H8AB H 0.441260 0.190938 0.668016 0.074 Uiso 1 1 calc R U . . .
H8AC H 0.475187 0.222616 0.635912 0.074 Uiso 1 1 calc R U . . .
C80 C 0.4411(4) 0.5087(5) 1.0690(2) 0.126(4) Uani 1 1 d . . . . .
C9A C 0.31991(18) 0.4229(2) 0.55121(13) 0.0346(10) Uani 1 1 d . . . . .
H9A H 0.304732 0.462397 0.551843 0.042 Uiso 1 1 calc R U . . .
C8D C 0.09076(19) 0.5564(2) 0.52843(16) 0.0464(13) Uani 1 1 d . . . . .
H8DA H 0.077667 0.570423 0.500999 0.070 Uiso 1 1 calc R U . . .
H8DB H 0.099586 0.592067 0.545958 0.070 Uiso 1 1 calc R U . . .
H8DC H 0.064753 0.531947 0.540413 0.070 Uiso 1 1 calc R U . . .
C8B C 0.38415(18) 0.5455(2) 0.96714(14) 0.0341(10) Uani 1 1 d . . . . .
H8BA H 0.415615 0.524249 0.962174 0.051 Uiso 1 1 calc R U . . .
H8BB H 0.390297 0.572285 0.991206 0.051 Uiso 1 1 calc R U . . .
H8BC H 0.372636 0.570427 0.943073 0.051 Uiso 1 1 calc R U . . .
C10A C 0.30937(17) 0.3815(2) 0.51609(13) 0.0316(10) Uani 1 1 d . . . . .
C9D C 0.04476(17) 0.3965(2) 0.67491(13) 0.0318(10) Uani 1 1 d . . . . .
H9D H 0.050448 0.357662 0.687776 0.038 Uiso 1 1 calc R U . . .
C9B C 0.44256(18) 0.3905(2) 0.82496(13) 0.0357(10) Uani 1 1 d . . . . .
H9B H 0.436476 0.354069 0.809244 0.043 Uiso 1 1 calc R U . . .
C11A C 0.3381(2) 0.3297(2) 0.51126(15) 0.0435(12) Uani 1 1 d . . . . .
H11A H 0.365617 0.320206 0.530978 0.052 Uiso 1 1 calc R U . . .
C10D C 0.00797(17) 0.4395(2) 0.68891(12) 0.0301(9) Uani 1 1 d . . . . .
C10B C 0.48129(18) 0.4343(2) 0.81550(13) 0.0333(10) Uani 1 1 d . . . . .
C12A C 0.3272(2) 0.2918(2) 0.47812(16) 0.0495(14) Uani 1 1 d . . . . .
H12A H 0.347372 0.256551 0.474363 0.059 Uiso 1 1 calc R U . . .
C11D C 0.00167(19) 0.4990(2) 0.67273(14) 0.0383(11) Uani 1 1 d . . . . .
H11D H 0.020614 0.511792 0.650974 0.046 Uiso 1 1 calc R U . . .
C11B C 0.4866(2) 0.4927(2) 0.83403(14) 0.0400(11) Uani 1 1 d . . . . .
H11B H 0.464271 0.504721 0.853694 0.048 Uiso 1 1 calc R U . . .
C13A C 0.2865(2) 0.3057(2) 0.45039(15) 0.0441(12) Uani 1 1 d . . . . .
H13A H 0.278012 0.280119 0.427212 0.053 Uiso 1 1 calc R U . . .
C12D C -0.0318(2) 0.5386(2) 0.68829(17) 0.0466(13) Uani 1 1 d . . . . .
H12D H -0.036380 0.578889 0.677247 0.056 Uiso 1 1 calc R U . . .
C12B C 0.5235(2) 0.5320(2) 0.82393(14) 0.0405(11) Uani 1 1 d . . . . .
H12B H 0.528336 0.570401 0.837582 0.049 Uiso 1 1 calc R U . . .
C14A C 0.25821(18) 0.3574(2) 0.45686(13) 0.0337(10) Uani 1 1 d . . . . .
H14A H 0.229734 0.366499 0.437963 0.040 Uiso 1 1 calc R U . . .
C13D C -0.05870(18) 0.5199(2) 0.71998(15) 0.0412(11) Uani 1 1 d . . . . .
H13D H -0.081398 0.547368 0.731526 0.049 Uiso 1 1 calc R U . . .
C13B C 0.55395(19) 0.5152(2) 0.79335(14) 0.0374(11) Uani 1 1 d . . . . .
H13B H 0.578903 0.542654 0.784983 0.045 Uiso 1 1 calc R U . . .
C15A C 0.51979(18) 0.2136(2) 0.71656(14) 0.0370(11) Uani 1 1 d . . . . .
H15A H 0.510707 0.188068 0.693468 0.044 Uiso 1 1 calc R U . . .
C14D C -0.05241(17) 0.4613(2) 0.73468(13) 0.0327(10) Uani 1 1 d . . . . .
H14D H -0.071479 0.448199 0.756297 0.039 Uiso 1 1 calc R U . . .
C14B C 0.54737(18) 0.4581(2) 0.77543(13) 0.0338(10) Uani 1 1 d . . . . .
H14B H 0.568061 0.446889 0.754434 0.041 Uiso 1 1 calc R U . . .
C16A C 0.55732(19) 0.1884(2) 0.74682(15) 0.0388(11) Uani 1 1 d . . . . .
C15D C 0.16963(18) 0.5913(2) 0.48486(13) 0.0345(10) Uani 1 1 d . . . . .
H15D H 0.140891 0.614506 0.490971 0.041 Uiso 1 1 calc R U . . .
C15B C 0.29650(17) 0.5745(2) 1.00217(12) 0.0295(9) Uani 1 1 d . . . . .
H15B H 0.319752 0.602301 0.991629 0.035 Uiso 1 1 calc R U . . .
C17A C 0.5765(2) 0.1310(2) 0.73578(18) 0.0514(14) Uani 1 1 d . . . . .
H17A H 0.565272 0.113765 0.709831 0.062 Uiso 1 1 calc R U . . .
C16D C 0.20441(17) 0.6227(2) 0.46021(13) 0.0320(10) Uani 1 1 d . . . . .
C16B C 0.25631(18) 0.6019(2) 1.02348(13) 0.0355(11) Uani 1 1 d . . . . .
C18A C 0.6113(2) 0.0992(3) 0.7617(2) 0.0639(17) Uani 1 1 d . . . . .
H18A H 0.622938 0.060060 0.753816 0.077 Uiso 1 1 calc R U . . .
C17D C 0.19390(19) 0.6854(2) 0.45438(14) 0.0369(11) Uani 1 1 d . . . . .
H17D H 0.164162 0.702128 0.464165 0.044 Uiso 1 1 calc R U . . .
C17B C 0.2523(2) 0.6658(2) 1.01900(14) 0.0421(12) Uani 1 1 d . . . . .
H17B H 0.274290 0.686508 1.002271 0.051 Uiso 1 1 calc R U . . .
C19A C 0.6291(3) 0.1239(3) 0.7989(2) 0.074(2) Uani 1 1 d . . . . .
H19A H 0.653524 0.102390 0.816598 0.089 Uiso 1 1 calc R U . . .
C18D C 0.2256(2) 0.7233(2) 0.43485(14) 0.0407(12) Uani 1 1 d . . . . .
H18D H 0.217416 0.765570 0.430902 0.049 Uiso 1 1 calc R U . . .
C18B C 0.2171(2) 0.6996(3) 1.03828(15) 0.0537(15) Uani 1 1 d . . . . .
H18B H 0.214570 0.742841 1.034605 0.064 Uiso 1 1 calc R U . . .
C20A C 0.6110(2) 0.1808(3) 0.81024(18) 0.0616(16) Uani 1 1 d . . . . .
H20A H 0.623222 0.197875 0.836009 0.074 Uiso 1 1 calc R U . . .
C19D C 0.26891(19) 0.6998(2) 0.42110(14) 0.0388(11) Uani 1 1 d . . . . .
H19D H 0.291429 0.726263 0.408498 0.047 Uiso 1 1 calc R U . . .
C19B C 0.1855(3) 0.6689(3) 1.06314(17) 0.0623(18) Uani 1 1 d . . . . .
H19B H 0.161801 0.691677 1.077158 0.075 Uiso 1 1 calc R U . . .
C21A C 0.57532(19) 0.2134(2) 0.78491(14) 0.0396(11) Uani 1 1 d . . . . .
C20D C 0.28010(19) 0.6379(2) 0.42544(13) 0.0354(10) Uani 1 1 d . . . . .
H20D H 0.309905 0.622032 0.415243 0.043 Uiso 1 1 calc R U . . .
C20B C 0.1880(2) 0.6067(3) 1.06765(15) 0.0511(14) Uani 1 1 d . . . . .
H20B H 0.165887 0.586801 1.084696 0.061 Uiso 1 1 calc R U . . .
C22A C 0.61349(18) 0.3260(2) 0.82095(14) 0.0375(11) Uani 1 1 d . . . . .
C21D C 0.24809(17) 0.59834(19) 0.44466(12) 0.0291(9) Uani 1 1 d . . . . .
C21B C 0.22242(18) 0.5716(2) 1.04774(13) 0.0360(11) Uani 1 1 d . . . . .
C23A C 0.63682(19) 0.3627(2) 0.79336(15) 0.0410(11) Uani 1 1 d . . . . .
H23A H 0.621934 0.366933 0.765932 0.049 Uiso 1 1 calc R U . . .
C22D C 0.23944(17) 0.4934(2) 0.39253(13) 0.0308(9) Uani 1 1 d . . . . .
C22B C 0.2412(2) 0.4714(2) 1.10626(14) 0.0413(12) Uani 1 1 d . . . . .
C24A C 0.6814(2) 0.3929(3) 0.80563(16) 0.0472(13) Uani 1 1 d . . . . .
H24A H 0.696562 0.418563 0.786742 0.057 Uiso 1 1 calc R U . . .
C23D C 0.19211(18) 0.4644(2) 0.38476(14) 0.0385(11) Uani 1 1 d . . . . .
H23D H 0.172119 0.455528 0.406665 0.046 Uiso 1 1 calc R U . . .
C23B C 0.2883(2) 0.4462(2) 1.11480(14) 0.0444(12) Uani 1 1 d . . . . .
H23B H 0.309019 0.438394 1.093161 0.053 Uiso 1 1 calc R U . . .
C25A C 0.7039(2) 0.3862(3) 0.84457(17) 0.0569(15) Uani 1 1 d . . . . .
H25A H 0.734735 0.407062 0.852707 0.068 Uiso 1 1 calc R U . . .
C24D C 0.1750(2) 0.4491(3) 0.34488(16) 0.0531(14) Uani 1 1 d . . . . .
H24D H 0.143027 0.429421 0.339398 0.064 Uiso 1 1 calc R U . . .
C24B C 0.3060(3) 0.4321(3) 1.15497(17) 0.071(2) Uani 1 1 d . . . . .
H24B H 0.338699 0.414396 1.160755 0.085 Uiso 1 1 calc R U . . .
C26A C 0.6818(2) 0.3492(3) 0.87216(17) 0.0612(16) Uani 1 1 d . . . . .
H26A H 0.697674 0.344206 0.899210 0.073 Uiso 1 1 calc R U . . .
C25D C 0.2035(2) 0.4618(3) 0.31325(16) 0.0555(15) Uani 1 1 d . . . . .
H25D H 0.191217 0.450986 0.285995 0.067 Uiso 1 1 calc R U . . .
C25B C 0.2767(5) 0.4436(4) 1.1861(2) 0.103(3) Uani 1 1 d . . . . .
H25B H 0.288673 0.433072 1.213465 0.124 Uiso 1 1 calc R U . . .
C27A C 0.6364(2) 0.3193(3) 0.86064(16) 0.0522(14) Uani 1 1 d . . . . .
H27A H 0.621135 0.294255 0.879847 0.063 Uiso 1 1 calc R U . . .
C26D C 0.2499(2) 0.4902(2) 0.32041(14) 0.0460(13) Uani 1 1 d . . . . .
H26D H 0.269384 0.498900 0.298134 0.055 Uiso 1 1 calc R U . . .
C26B C 0.2300(4) 0.4702(3) 1.1780(2) 0.096(3) Uani 1 1 d . . . . .
H26B H 0.210548 0.479446 1.200139 0.115 Uiso 1 1 calc R U . . .
C28A C 0.52335(19) 0.2698(2) 0.84829(14) 0.0397(11) Uani 1 1 d . . . . .
C27D C 0.26823(19) 0.5062(2) 0.35988(13) 0.0372(11) Uani 1 1 d . . . . .
H27D H 0.300267 0.525821 0.364827 0.045 Uiso 1 1 calc R U . . .
C27B C 0.2103(3) 0.4840(3) 1.13813(18) 0.068(2) Uani 1 1 d . . . . .
H27B H 0.177436 0.501277 1.132593 0.082 Uiso 1 1 calc R U . . .
C29A C 0.4991(2) 0.2137(3) 0.85118(16) 0.0547(15) Uani 1 1 d . . . . .
H29A H 0.500500 0.183623 0.830240 0.066 Uiso 1 1 calc R U . . .
C28D C 0.32854(17) 0.5066(2) 0.45243(14) 0.0332(10) Uani 1 1 d . . . . .
C30A C 0.4728(3) 0.2020(3) 0.88495(18) 0.0672(18) Uani 1 1 d . . . . .
H30A H 0.455877 0.163773 0.886945 0.081 Uiso 1 1 calc R U . . .
C29D C 0.35231(19) 0.4601(2) 0.43272(16) 0.0409(11) Uani 1 1 d . . . . .
H29D H 0.334065 0.436951 0.411592 0.049 Uiso 1 1 calc R U . . .
C31A C 0.4707(2) 0.2449(3) 0.91567(17) 0.0639(17) Uani 1 1 d . . . . .
H31A H 0.453368 0.235835 0.939080 0.077 Uiso 1 1 calc R U . . .
C30D C 0.4030(2) 0.4476(3) 0.4440(2) 0.0562(15) Uani 1 1 d . . . . .
H30D H 0.419630 0.415999 0.430433 0.067 Uiso 1 1 calc R U . . .
C32A C 0.4940(2) 0.3008(3) 0.91219(15) 0.0522(14) Uani 1 1 d . . . . .
H32A H 0.491976 0.330931 0.933004 0.063 Uiso 1 1 calc R U . . .
C31D C 0.4292(2) 0.4808(3) 0.4748(2) 0.0615(16) Uani 1 1 d . . . . .
H31D H 0.463985 0.471930 0.482265 0.074 Uiso 1 1 calc R U . . .
C33A C 0.52045(19) 0.3137(2) 0.87871(14) 0.0422(12) Uani 1 1 d . . . . .
H33A H 0.536538 0.352459 0.876564 0.051 Uiso 1 1 calc R U . . .
C32D C 0.4058(2) 0.5265(3) 0.49484(19) 0.0595(15) Uani 1 1 d . . . . .
H32D H 0.424273 0.549296 0.516060 0.071 Uiso 1 1 calc R U . . .
C33D C 0.35550(19) 0.5391(3) 0.48400(15) 0.0450(12) Uani 1 1 d . . . . .
H33D H 0.338985 0.570269 0.498168 0.054 Uiso 1 1 calc R U . . .
F25 F 0.6577(3) 0.1458(3) 0.9113(3) 0.098(3) Uani 0.590(5) 1 d D . P A 1
F24 F 0.7029(3) 0.1854(3) 0.9637(2) 0.095(3) Uani 0.590(5) 1 d D . P A 1
O24 O 0.7473(4) 0.1049(4) 0.8735(2) 0.082(3) Uani 0.590(5) 1 d . . P A 1
C41 C 0.4378(5) 0.3280(7) 1.0281(4) 0.054(3) Uani 0.386(11) 1 d D . P B 1
F20 F 0.4653(5) 0.3781(7) 1.0256(4) 0.068(4) Uani 0.386(11) 1 d D . P B 1
C42 C 0.7060(4) 0.1558(5) 0.9279(3) 0.059(2) Uani 0.590(5) 1 d D . P A 1
F19 F 0.4670(4) 0.2870(7) 1.0486(4) 0.0874(12) Uani 0.386(11) 1 d D . P B 1
C28B C 0.1528(6) 0.4821(7) 1.0357(5) 0.040(3) Uani 0.445(11) 1 d D U P C 1
C29B C 0.1293(4) 0.5165(9) 1.0033(4) 0.055(3) Uani 0.445(11) 1 d D U P C 1
H29B H 0.147428 0.549380 0.992255 0.066 Uiso 0.445(11) 1 calc R U P C 1
C33B C 0.1274(4) 0.4342(7) 1.0514(5) 0.051(3) Uani 0.445(11) 1 d D U P C 1
H33B H 0.142718 0.410491 1.073588 0.061 Uiso 0.445(11) 1 calc R U P C 1
C30B C 0.0803(5) 0.5043(8) 0.9867(5) 0.077(4) Uani 0.445(11) 1 d D U P C 1
H30B H 0.064405 0.529230 0.965348 0.092 Uiso 0.445(11) 1 calc R U P C 1
C31B C 0.0551(6) 0.4544(9) 1.0020(6) 0.080(4) Uani 0.445(11) 1 d D U P C 1
H31B H 0.022036 0.443575 0.990543 0.096 Uiso 0.445(11) 1 calc R U P C 1
C32B C 0.0788(4) 0.4210(10) 1.0342(6) 0.073(4) Uani 0.445(11) 1 d D U P C 1
H32B H 0.061081 0.387591 1.044911 0.088 Uiso 0.445(11) 1 calc R U P C 1
S3 S -0.0787(7) 0.4090(6) 0.8549(5) 0.0426(19) Uani 0.436(6) 1 d . . P D 1
O7 O -0.1175(4) 0.3553(8) 0.8542(3) 0.091(4) Uani 0.436(6) 1 d . . P D 1
O8 O -0.1022(4) 0.4613(6) 0.8650(3) 0.068(3) Uani 0.436(6) 1 d . . P D 1
O9 O -0.0522(6) 0.3824(10) 0.8251(4) 0.091(4) Uani 0.436(6) 1 d . . P D 1
C74 C -0.0176(9) 0.4378(8) 0.8882(5) 0.089(9) Uani 0.436(6) 1 d D . P D 1
F40 F -0.0401(5) 0.4736(6) 0.9125(3) 0.124(4) Uani 0.436(6) 1 d D . P D 1
F41 F 0.0146(5) 0.4628(6) 0.8665(4) 0.124(4) Uani 0.436(6) 1 d D . P D 1
F42 F 0.0035(8) 0.3906(8) 0.9062(5) 0.124(4) Uani 0.436(6) 1 d D . P D 1
F22 F 0.4378(5) 0.4120(4) 1.0132(2) 0.091(3) Uani 0.614(11) 1 d D . P B 2
F21 F 0.4798(3) 0.3314(8) 1.0316(3) 0.133(6) Uani 0.614(11) 1 d . . P B 2
F27 F 0.7522(4) 0.1921(5) 0.8689(3) 0.102(4) Uani 0.410(5) 1 d D . P A 2
F26 F 0.6863(5) 0.1351(4) 0.8750(4) 0.097(5) Uani 0.410(5) 1 d D . P A 2
O25 O 0.7773(4) 0.0640(5) 0.9007(4) 0.070(3) Uani 0.410(5) 1 d . . P A 2
C43 C 0.7291(6) 0.1619(8) 0.8927(4) 0.059(2) Uani 0.410(5) 1 d D . P A 2
C40 C 0.4329(4) 0.3533(5) 1.0229(3) 0.054(3) Uani 0.614(11) 1 d D . P B 2
C68B C 0.1541(5) 0.4622(6) 1.0512(4) 0.046(3) Uani 0.555(11) 1 d D U P C 2
C69B C 0.0576(6) 0.4189(8) 1.0358(6) 0.100(5) Uani 0.555(11) 1 d D U P C 2
H69B H 0.024623 0.402197 1.029594 0.120 Uiso 0.555(11) 1 calc R U P C 2
C70B C 0.1363(4) 0.4170(5) 1.0768(5) 0.063(3) Uani 0.555(11) 1 d D U P C 2
H70B H 0.157974 0.400888 1.099040 0.075 Uiso 0.555(11) 1 calc R U P C 2
C71B C 0.0862(4) 0.3957(6) 1.0696(5) 0.092(4) Uani 0.555(11) 1 d D U P C 2
H71B H 0.072665 0.366503 1.087287 0.111 Uiso 0.555(11) 1 calc R U P C 2
C72B C 0.1227(4) 0.4841(7) 1.0181(5) 0.070(3) Uani 0.555(11) 1 d D U P C 2
H72B H 0.135750 0.513536 1.000352 0.084 Uiso 0.555(11) 1 calc R U P C 2
C73B C 0.0728(5) 0.4645(9) 1.0100(6) 0.092(4) Uani 0.555(11) 1 d D U P C 2
H73B H 0.050637 0.481157 0.988302 0.111 Uiso 0.555(11) 1 calc R U P C 2
S40 S -0.0764(5) 0.3934(5) 0.8549(4) 0.065(3) Uani 0.564(6) 1 d . . P D 2
O41 O -0.1145(4) 0.3835(6) 0.8734(4) 0.121(4) Uani 0.564(6) 1 d . . P D 2
O42 O -0.0937(6) 0.4649(7) 0.8361(5) 0.141(5) Uani 0.564(6) 1 d . U P D 2
O40 O -0.0472(7) 0.4013(9) 0.8228(5) 0.121(4) Uani 0.564(6) 1 d . U P D 2
C86 C -0.0405(4) 0.3956(8) 0.9012(3) 0.078(4) Uani 0.564(6) 1 d . . P D 2
F9 F -0.0606(3) 0.3964(4) 0.93506(19) 0.096(2) Uani 0.564(6) 1 d . . P D 2
F7 F -0.0167(3) 0.3346(5) 0.8993(2) 0.096(2) Uani 0.564(6) 1 d . . P D 2
F8 F 0.0011(4) 0.4270(7) 0.9050(3) 0.109(5) Uani 0.564(6) 1 d . . P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C13C C14C 1.367(7) . ?
C13C C12C 1.378(7) . ?
Cl1 C80 1.570(12) . ?
F1 C34 1.321(9) . ?
O1 S1 1.434(5) . ?
S1 O3 1.413(4) . ?
S1 O2 1.429(4) . ?
S1 C34 1.815(7) . ?
F2 C34 1.309(9) . ?
Cl2 C80 1.669(8) . ?
S2 O4 1.419(6) . ?
S2 O6 1.425(6) . ?
S2 O5 1.435(4) . ?
S2 C35 1.801(7) . ?
C2C N4C 1.299(6) . ?
C2C N5C 1.328(5) . ?
F3 C34 1.344(8) . ?
C4C N4C 1.344(5) . ?
C4C N3C 1.371(6) . ?
C4C C5C 1.383(6) . ?
S4 O11 1.425(4) . ?
S4 O10 1.435(4) . ?
S4 O12 1.435(4) . ?
S4 C37 1.757(8) . ?
F4 C35 1.358(9) . ?
C6C N5C 1.356(5) . ?
C6C N6C 1.367(5) . ?
C6C C5C 1.374(6) . ?
F6 C35 1.320(9) . ?
S7 O21 1.391(5) . ?
S7 O20 1.401(4) . ?
S7 O19 1.427(4) . ?
S7 C41 1.808(14) . ?
S7 C40 1.821(10) . ?
C7C N3C 1.458(6) . ?
S8 O23 1.390(5) . ?
S8 O25 1.411(9) . ?
S8 O22 1.433(5) . ?
S8 C43 1.586(17) . ?
S8 O24 1.611(7) . ?
S8 C42 1.674(11) . ?
C8C N6C 1.460(5) . ?
S9 O27 1.428(4) . ?
S9 O26 1.433(4) . ?
S9 O28 1.443(3) . ?
S9 C44 1.817(9) . ?
C9C N2C 1.285(5) . ?
C9C C10C 1.450(6) . ?
F10 C37 1.337(8) . ?
C10C N1C 1.361(5) . ?
C10C C11C 1.373(6) . ?
F11 C37 1.348(7) . ?
C11C C12C 1.383(7) . ?
F12 C37 1.340(8) . ?
C14C N1C 1.350(5) . ?
C15C N7C 1.287(5) . ?
C15C C16C 1.459(6) . ?
C16C C17C 1.390(7) . ?
C16C C21C 1.407(6) . ?
C17C C18C 1.378(7) . ?
F18 C40 1.343(9) . ?
F18 C41 1.355(12) . ?
C18C C19C 1.380(8) . ?
C19C C20C 1.366(8) . ?
P1A C21A 1.800(5) . ?
P1A C22A 1.802(5) . ?
P1A C28A 1.811(5) . ?
P1A Pd1A 2.2488(12) . ?
Pd1A N7A 1.998(4) . ?
Pd1A N1B 2.030(4) . ?
Pd1A N5A 2.042(4) . ?
N1A C14A 1.340(5) . ?
N1A C10A 1.361(5) . ?
N1A Pd1D 2.035(3) . ?
Pd1B N7B 1.996(4) . ?
Pd1B N1C 2.038(4) . ?
Pd1B N5B 2.044(3) . ?
Pd1B P1B 2.2250(12) . ?
P1B C21B 1.792(5) . ?
P1B C22B 1.804(5) . ?
P1B C28B 1.821(15) . ?
P1B C68B 1.832(12) . ?
N1B C14B 1.350(6) . ?
N1B C10B 1.364(5) . ?
Pd1C N7C 1.992(3) . ?
Pd1C N1D 2.023(3) . ?
Pd1C N5C 2.037(3) . ?
Pd1C P1C 2.2241(12) . ?
P1C C22C 1.796(5) . ?
P1C C21C 1.797(5) . ?
P1C C28C 1.809(5) . ?
N1D C10D 1.351(5) . ?
N1D C14D 1.358(5) . ?
Pd1D N7D 1.999(4) . ?
Pd1D N5D 2.042(3) . ?
Pd1D P1D 2.2306(11) . ?
P1D C21D 1.797(4) . ?
P1D C28D 1.807(5) . ?
P1D C22D 1.807(4) . ?
C20C C21C 1.401(7) . ?
C22C C27C 1.376(6) . ?
C22C C23C 1.391(6) . ?
F23 C43 1.421(17) . ?
F23 C42 1.442(11) . ?
C23C C24C 1.378(7) . ?
C24C C25C 1.374(8) . ?
C25C C26C 1.361(8) . ?
C26C C27C 1.393(7) . ?
N2A C9A 1.290(6) . ?
N2A N3A 1.352(5) . ?
C29C C28C 1.386(8) . ?
C29C C30C 1.393(9) . ?
F29 C44 1.358(9) . ?
C28C C33C 1.385(7) . ?
F28 C44 1.338(8) . ?
C2A N4A 1.297(6) . ?
C2A N5A 1.329(6) . ?
C2B N4B 1.312(6) . ?
C2B N5B 1.327(5) . ?
N2B C9B 1.273(6) . ?
N2B N3B 1.343(5) . ?
N2D C9D 1.276(5) . ?
N2D N3D 1.354(5) . ?
C2D N4D 1.304(5) . ?
C2D N5D 1.337(5) . ?
N2C N3C 1.358(5) . ?
C30C C31C 1.366(11) . ?
F30 C44 1.289(11) . ?
C31C C32C 1.359(10) . ?
C33C C32C 1.374(7) . ?
C35 F5 1.324(7) . ?
N3B C4B 1.365(5) . ?
N3B C7B 1.469(6) . ?
N3A C4A 1.376(6) . ?
N3A C7A 1.454(7) . ?
N3D C4D 1.376(5) . ?
N3D C7D 1.463(6) . ?
C45 C46 1.509(13) . ?
N45 C46 1.078(11) . ?
N4A C4A 1.355(6) . ?
C49 C50 1.445(14) . ?
N49 C50 1.073(10) . ?
C48 N47 1.079(7) . ?
C48 C47 1.480(9) . ?
C4A C5A 1.382(7) . ?
C4B N4B 1.347(6) . ?
C4B C5B 1.398(6) . ?
N4D C4D 1.339(6) . ?
C4D C5D 1.392(6) . ?
C52 N51 1.316(13) . ?
C52 C51 1.365(15) . ?
C5A C6A 1.391(6) . ?
N5A C6A 1.364(5) . ?
N5D C6D 1.360(5) . ?
C5D C6D 1.375(6) . ?
C5B C6B 1.378(6) . ?
N5B C6B 1.349(5) . ?
C6B N6B 1.377(5) . ?
N6B N7B 1.403(5) . ?
N6B C8B 1.448(5) . ?
C6A N6A 1.353(6) . ?
N6A N7A 1.406(5) . ?
N6A C8A 1.455(5) . ?
N6D C6D 1.363(5) . ?
N6D N7D 1.395(5) . ?
N6D C8D 1.451(6) . ?
N6C N7C 1.395(5) . ?
N7B C15B 1.285(5) . ?
N7A C15A 1.284(6) . ?
N7D C15D 1.292(5) . ?
C9A C10A 1.464(6) . ?
C10A C11A 1.376(6) . ?
C9D C10D 1.455(6) . ?
C9B C10B 1.454(6) . ?
C11A C12A 1.371(7) . ?
C10D C11D 1.401(6) . ?
C10B C11B 1.407(6) . ?
C12A C13A 1.376(7) . ?
C11D C12D 1.368(7) . ?
C11B C12B 1.362(7) . ?
C13A C14A 1.378(6) . ?
C12D C13D 1.373(7) . ?
C12B C13B 1.392(7) . ?
C13D C14D 1.368(6) . ?
C13B C14B 1.375(6) . ?
C15A C16A 1.444(7) . ?
C16A C21A 1.401(7) . ?
C16A C17A 1.407(7) . ?
C15D C16D 1.450(6) . ?
C15B C16B 1.453(6) . ?
C17A C18A 1.377(8) . ?
C16D C17D 1.400(6) . ?
C16D C21D 1.410(6) . ?
C16B C17B 1.400(7) . ?
C16B C21B 1.415(7) . ?
C18A C19A 1.371(9) . ?
C17D C18D 1.375(6) . ?
C17B C18B 1.385(7) . ?
C19A C20A 1.391(9) . ?
C18D C19D 1.370(7) . ?
C18B C19B 1.390(9) . ?
C20A C21A 1.390(7) . ?
C19D C20D 1.383(6) . ?
C19B C20B 1.361(8) . ?
C20D C21D 1.397(6) . ?
C20B C21B 1.397(6) . ?
C22A C27A 1.389(7) . ?
C22A C23A 1.392(7) . ?
C23A C24A 1.377(7) . ?
C22D C27D 1.397(6) . ?
C22D C23D 1.404(6) . ?
C22B C23B 1.368(8) . ?
C22B C27B 1.411(7) . ?
C24A C25A 1.363(7) . ?
C23D C24D 1.381(7) . ?
C23B C24B 1.387(7) . ?
C25A C26A 1.380(8) . ?
C24D C25D 1.366(8) . ?
C24B C25B 1.359(11) . ?
C26A C27A 1.386(8) . ?
C25D C26D 1.375(8) . ?
C25B C26B 1.370(13) . ?
C26D C27D 1.380(7) . ?
C26B C27B 1.390(11) . ?
C28A C33A 1.385(7) . ?
C28A C29A 1.387(7) . ?
C29A C30A 1.383(7) . ?
C28D C29D 1.381(6) . ?
C28D C33D 1.392(7) . ?
C30A C31A 1.375(8) . ?
C29D C30D 1.385(7) . ?
C31A C32A 1.373(8) . ?
C30D C31D 1.373(8) . ?
C32A C33A 1.382(7) . ?
C31D C32D 1.370(8) . ?
C32D C33D 1.375(7) . ?
F25 C42 1.360(11) . ?
F24 C42 1.346(11) . ?
C41 F20 1.318(14) . ?
C41 F19 1.320(12) . ?
C28B C33B 1.366(13) . ?
C28B C29B 1.395(13) . ?
C29B C30B 1.384(12) . ?
C33B C32B 1.387(13) . ?
C30B C31B 1.392(14) . ?
C31B C32B 1.379(14) . ?
S3 O8 1.351(16) . ?
S3 O9 1.38(2) . ?
S3 O7 1.55(2) . ?
S3 C74 1.97(3) . ?
C74 F41 1.280(17) . ?
C74 F42 1.284(18) . ?
C74 F40 1.297(15) . ?
F22 C40 1.324(11) . ?
F21 C40 1.335(13) . ?
F27 C43 1.224(16) . ?
F26 C43 1.354(15) . ?
C68B C72B 1.387(12) . ?
C68B C70B 1.401(12) . ?
C69B C71B 1.377(13) . ?
C69B C73B 1.385(13) . ?
C70B C71B 1.404(11) . ?
C72B C73B 1.392(12) . ?
S40 O41 1.245(16) . ?
S40 O40 1.372(19) . ?
S40 C86 1.714(18) . ?
S40 O42 1.717(16) . ?
C86 F9 1.273(12) . ?
C86 F8 1.292(18) . ?
C86 F7 1.472(18) . ?

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
C14C C13C C12C 119.4(4) . . ?
O3 S1 O2 116.2(3) . . ?
O3 S1 O1 114.4(3) . . ?
O2 S1 O1 113.4(3) . . ?
O3 S1 C34 103.7(3) . . ?
O2 S1 C34 104.0(3) . . ?
O1 S1 C34 103.1(3) . . ?
O4 S2 O6 112.9(3) . . ?
O4 S2 O5 117.0(3) . . ?
O6 S2 O5 113.7(3) . . ?
O4 S2 C35 104.8(4) . . ?
O6 S2 C35 103.5(4) . . ?
O5 S2 C35 102.9(3) . . ?
N4C C2C N5C 127.1(4) . . ?
N4C C4C N3C 115.6(4) . . ?
N4C C4C C5C 122.8(4) . . ?
N3C C4C C5C 121.6(4) . . ?
O11 S4 O10 115.7(3) . . ?
O11 S4 O12 112.4(3) . . ?
O10 S4 O12 115.4(3) . . ?
O11 S4 C37 101.7(3) . . ?
O10 S4 C37 104.6(3) . . ?
O12 S4 C37 105.1(3) . . ?
N5C C6C N6C 115.7(4) . . ?
N5C C6C C5C 120.1(4) . . ?
N6C C6C C5C 124.2(4) . . ?
O21 S7 O20 115.6(5) . . ?
O21 S7 O19 115.5(3) . . ?
O20 S7 O19 114.3(3) . . ?
O21 S7 C41 92.7(6) . . ?
O20 S7 C41 109.2(5) . . ?
O19 S7 C41 107.0(5) . . ?
O21 S7 C40 109.6(5) . . ?
O20 S7 C40 94.2(4) . . ?
O19 S7 C40 104.9(4) . . ?
O23 S8 O25 95.4(6) . . ?
O23 S8 O22 122.0(3) . . ?
O25 S8 O22 104.5(5) . . ?
O23 S8 C43 122.2(6) . . ?
O25 S8 C43 111.8(7) . . ?
O22 S8 C43 99.8(5) . . ?
O23 S8 O24 119.7(4) . . ?
O22 S8 O24 116.7(4) . . ?
O23 S8 C42 79.0(5) . . ?
O22 S8 C42 107.8(4) . . ?
O24 S8 C42 95.9(5) . . ?
O27 S9 O26 113.1(3) . . ?
O27 S9 O28 115.0(2) . . ?
O26 S9 O28 115.2(2) . . ?
O27 S9 C44 104.2(3) . . ?
O26 S9 C44 104.3(4) . . ?
O28 S9 C44 103.0(3) . . ?
N2C C9C C10C 118.5(4) . . ?
N1C C10C C11C 120.6(4) . . ?
N1C C10C C9C 116.0(4) . . ?
C11C C10C C9C 123.5(4) . . ?
C10C C11C C12C 119.9(5) . . ?
C13C C12C C11C 119.0(5) . . ?
N1C C14C C13C 121.7(4) . . ?
N7C C15C C16C 129.1(4) . . ?
C17C C16C C21C 118.7(4) . . ?
C17C C16C C15C 114.2(4) . . ?
C21C C16C C15C 127.1(4) . . ?
C18C C17C C16C 121.3(5) . . ?
C17C C18C C19C 119.8(5) . . ?
C20C C19C C18C 120.1(5) . . ?
C21A P1A C22A 105.1(2) . . ?
C21A P1A C28A 105.2(2) . . ?
C22A P1A C28A 106.6(2) . . ?
C21A P1A Pd1A 111.74(16) . . ?
C22A P1A Pd1A 115.21(16) . . ?
C28A P1A Pd1A 112.19(17) . . ?
N7A Pd1A N1B 171.61(14) . . ?
N7A Pd1A N5A 80.55(15) . . ?
N1B Pd1A N5A 92.47(14) . . ?
N7A Pd1A P1A 94.98(11) . . ?
N1B Pd1A P1A 92.34(11) . . ?
N5A Pd1A P1A 173.48(11) . . ?
C14A N1A C10A 118.3(4) . . ?
C14A N1A Pd1D 117.0(3) . . ?
C10A N1A Pd1D 124.7(3) . . ?
N7B Pd1B N1C 174.66(14) . . ?
N7B Pd1B N5B 79.79(13) . . ?
N1C Pd1B N5B 95.58(14) . . ?
N7B Pd1B P1B 95.13(10) . . ?
N1C Pd1B P1B 89.26(11) . . ?
N5B Pd1B P1B 173.17(10) . . ?
C21B P1B C22B 108.1(2) . . ?
C21B P1B C28B 95.9(5) . . ?
C22B P1B C28B 120.0(5) . . ?
C21B P1B C68B 111.6(5) . . ?
C22B P1B C68B 100.6(4) . . ?
C21B P1B Pd1B 110.30(16) . . ?
C22B P1B Pd1B 114.29(18) . . ?
C28B P1B Pd1B 106.6(5) . . ?
C68B P1B Pd1B 111.6(5) . . ?
C14B N1B C10B 119.2(4) . . ?
C14B N1B Pd1A 117.3(3) . . ?
C10B N1B Pd1A 123.2(3) . . ?
N7C Pd1C N1D 171.88(13) . . ?
N7C Pd1C N5C 80.56(13) . . ?
N1D Pd1C N5C 93.58(14) . . ?
N7C Pd1C P1C 95.58(10) . . ?
N1D Pd1C P1C 90.43(10) . . ?
N5C Pd1C P1C 175.76(10) . . ?
C14C N1C C10C 119.3(4) . . ?
C14C N1C Pd1B 120.7(3) . . ?
C10C N1C Pd1B 120.0(3) . . ?
C22C P1C C21C 104.6(2) . . ?
C22C P1C C28C 108.4(2) . . ?
C21C P1C C28C 108.2(2) . . ?
C22C P1C Pd1C 113.54(15) . . ?
C21C P1C Pd1C 111.30(16) . . ?
C28C P1C Pd1C 110.62(17) . . ?
C10D N1D C14D 119.4(4) . . ?
C10D N1D Pd1C 124.1(3) . . ?
C14D N1D Pd1C 116.5(3) . . ?
N7D Pd1D N1A 174.73(14) . . ?
N7D Pd1D N5D 80.11(14) . . ?
N1A Pd1D N5D 95.23(14) . . ?
N7D Pd1D P1D 94.90(10) . . ?
N1A Pd1D P1D 89.86(10) . . ?
N5D Pd1D P1D 174.43(10) . . ?
C21D P1D C28D 107.8(2) . . ?
C21D P1D C22D 104.3(2) . . ?
C28D P1D C22D 108.7(2) . . ?
C21D P1D Pd1D 110.94(14) . . ?
C28D P1D Pd1D 110.15(15) . . ?
C22D P1D Pd1D 114.62(15) . . ?
C19C C20C C21C 121.0(5) . . ?
C20C C21C C16C 119.0(5) . . ?
C20C C21C P1C 117.4(4) . . ?
C16C C21C P1C 123.3(3) . . ?
C27C C22C C23C 119.4(4) . . ?
C27C C22C P1C 118.3(4) . . ?
C23C C22C P1C 122.1(3) . . ?
C24C C23C C22C 120.1(5) . . ?
C25C C24C C23C 119.6(5) . . ?
C26C C25C C24C 121.4(5) . . ?
C25C C26C C27C 119.2(5) . . ?
C22C C27C C26C 120.4(5) . . ?
C9A N2A N3A 118.9(4) . . ?
C28C C29C C30C 118.7(7) . . ?
C33C C28C C29C 119.6(5) . . ?
C33C C28C P1C 120.9(4) . . ?
C29C C28C P1C 118.8(4) . . ?
N4A C2A N5A 128.4(4) . . ?
N4B C2B N5B 127.2(4) . . ?
C9B N2B N3B 119.7(4) . . ?
C9D N2D N3D 119.1(4) . . ?
N4D C2D N5D 126.7(4) . . ?
C9C N2C N3C 118.6(4) . . ?
C31C C30C C29C 120.7(7) . . ?
C32C C31C C30C 120.5(6) . . ?
C32C C33C C28C 120.6(6) . . ?
C31C C32C C33C 119.9(7) . . ?
F6 C35 F5 107.5(6) . . ?
F6 C35 F4 106.0(5) . . ?
F5 C35 F4 106.5(7) . . ?
F6 C35 S2 113.0(6) . . ?
F5 C35 S2 112.9(4) . . ?
F4 C35 S2 110.4(5) . . ?
F2 C34 F1 109.3(7) . . ?
F2 C34 F3 106.8(7) . . ?
F1 C34 F3 107.0(6) . . ?
F2 C34 S1 112.7(5) . . ?
F1 C34 S1 111.6(6) . . ?
F3 C34 S1 109.3(5) . . ?
F10 C37 F12 105.7(6) . . ?
F10 C37 F11 106.9(6) . . ?
F12 C37 F11 105.2(7) . . ?
F10 C37 S4 112.7(6) . . ?
F12 C37 S4 113.2(4) . . ?
F11 C37 S4 112.5(5) . . ?
N2B N3B C4B 115.5(4) . . ?
N2B N3B C7B 121.7(4) . . ?
C4B N3B C7B 122.8(4) . . ?
N2A N3A C4A 115.7(4) . . ?
N2A N3A C7A 121.2(4) . . ?
C4A N3A C7A 123.1(4) . . ?
N2D N3D C4D 115.5(4) . . ?
N2D N3D C7D 121.4(4) . . ?
C4D N3D C7D 122.7(4) . . ?
N2C N3C C4C 115.5(3) . . ?
N2C N3C C7C 121.4(4) . . ?
C4C N3C C7C 123.0(4) . . ?
F30 C44 F28 109.5(8) . . ?
F30 C44 F29 109.2(8) . . ?
F28 C44 F29 106.7(6) . . ?
F30 C44 S9 112.8(6) . . ?
F28 C44 S9 109.9(6) . . ?
F29 C44 S9 108.5(6) . . ?
C2A N4A C4A 115.4(4) . . ?
N47 C48 C47 177.1(8) . . ?
N45 C46 C45 171.8(14) . . ?
N4A C4A N3A 114.8(4) . . ?
N4A C4A C5A 122.4(4) . . ?
N3A C4A C5A 122.8(4) . . ?
N4B C4B N3B 115.8(4) . . ?
N4B C4B C5B 122.7(4) . . ?
N3B C4B C5B 121.4(4) . . ?
C2B N4B C4B 115.6(4) . . ?
C2D N4D C4D 115.9(4) . . ?
N4D C4D N3D 115.4(4) . . ?
N4D C4D C5D 122.9(4) . . ?
N3D C4D C5D 121.6(4) . . ?
C2C N4C C4C 115.6(4) . . ?
N51 C52 C51 161.3(12) . . ?
N49 C50 C49 176.1(13) . . ?
C4A C5A C6A 117.3(4) . . ?
C2A N5A C6A 116.4(4) . . ?
C2A N5A Pd1A 130.4(3) . . ?
C6A N5A Pd1A 113.1(3) . . ?
C6C C5C C4C 117.1(4) . . ?
C2D N5D C6D 117.1(4) . . ?
C2D N5D Pd1D 129.7(3) . . ?
C6D N5D Pd1D 113.2(3) . . ?
C6D C5D C4D 116.7(4) . . ?
C2C N5C C6C 117.3(4) . . ?
C2C N5C Pd1C 129.5(3) . . ?
C6C N5C Pd1C 112.8(3) . . ?
C6B C5B C4B 116.0(4) . . ?
C2B N5B C6B 116.7(4) . . ?
C2B N5B Pd1B 130.5(3) . . ?
C6B N5B Pd1B 112.8(3) . . ?
N5B C6B N6B 116.0(4) . . ?
N5B C6B C5B 121.7(4) . . ?
N6B C6B C5B 122.3(4) . . ?
C6B N6B N7B 114.8(3) . . ?
C6B N6B C8B 121.6(3) . . ?
N7B N6B C8B 120.6(3) . . ?
N6A C6A N5A 116.2(4) . . ?
N6A C6A C5A 123.7(4) . . ?
N5A C6A C5A 120.1(4) . . ?
C6A N6A N7A 117.7(3) . . ?
C6A N6A C8A 122.7(4) . . ?
N7A N6A C8A 119.6(4) . . ?
C6D N6D N7D 117.0(3) . . ?
C6D N6D C8D 122.2(4) . . ?
N7D N6D C8D 120.7(3) . . ?
N5D C6D N6D 115.9(4) . . ?
N5D C6D C5D 120.5(4) . . ?
N6D C6D C5D 123.7(4) . . ?
C6C N6C N7C 117.7(3) . . ?
C6C N6C C8C 122.1(3) . . ?
N7C N6C C8C 120.1(3) . . ?
C15B N7B N6B 117.9(4) . . ?
C15B N7B Pd1B 130.8(3) . . ?
N6B N7B Pd1B 111.0(2) . . ?
C15A N7A N6A 116.5(4) . . ?
C15A N7A Pd1A 131.3(3) . . ?
N6A N7A Pd1A 112.1(3) . . ?
C15D N7D N6D 117.3(4) . . ?
C15D N7D Pd1D 130.5(3) . . ?
N6D N7D Pd1D 112.1(3) . . ?
C15C N7C N6C 117.7(3) . . ?
C15C N7C Pd1C 130.8(3) . . ?
N6C N7C Pd1C 111.4(2) . . ?
Cl1 C80 Cl2 122.8(8) . . ?
N2A C9A C10A 117.1(4) . . ?
N1A C10A C11A 120.9(4) . . ?
N1A C10A C9A 117.4(4) . . ?
C11A C10A C9A 121.7(4) . . ?
N2D C9D C10D 118.0(4) . . ?
N2B C9B C10B 117.6(4) . . ?
C12A C11A C10A 120.3(5) . . ?
N1D C10D C11D 119.8(4) . . ?
N1D C10D C9D 117.9(4) . . ?
C11D C10D C9D 122.2(4) . . ?
N1B C10B C11B 119.7(4) . . ?
N1B C10B C9B 117.4(4) . . ?
C11B C10B C9B 122.8(4) . . ?
C11A C12A C13A 119.0(5) . . ?
C12D C11D C10D 120.0(4) . . ?
C12B C11B C10B 120.4(4) . . ?
C12A C13A C14A 118.7(4) . . ?
C11D C12D C13D 119.6(4) . . ?
C11B C12B C13B 119.2(4) . . ?
N1A C14A C13A 122.8(4) . . ?
C14D C13D C12D 119.1(4) . . ?
C14B C13B C12B 118.9(5) . . ?
N7A C15A C16A 129.1(4) . . ?
N1D C14D C13D 122.0(4) . . ?
N1B C14B C13B 122.4(4) . . ?
C21A C16A C17A 118.1(5) . . ?
C21A C16A C15A 128.1(5) . . ?
C17A C16A C15A 113.8(4) . . ?
N7D C15D C16D 129.0(4) . . ?
N7B C15B C16B 127.4(4) . . ?
C18A C17A C16A 121.6(5) . . ?
C17D C16D C21D 118.4(4) . . ?
C17D C16D C15D 113.9(4) . . ?
C21D C16D C15D 127.5(4) . . ?
C17B C16B C21B 118.3(4) . . ?
C17B C16B C15B 114.1(5) . . ?
C21B C16B C15B 127.6(4) . . ?
C19A C18A C17A 120.3(6) . . ?
C18D C17D C16D 121.6(4) . . ?
C18B C17B C16B 121.8(5) . . ?
C18A C19A C20A 119.0(6) . . ?
C19D C18D C17D 119.7(4) . . ?
C17B C18B C19B 118.7(5) . . ?
C21A C20A C19A 121.8(6) . . ?
C18D C19D C20D 120.5(4) . . ?
C20B C19B C18B 120.9(5) . . ?
C20A C21A C16A 119.2(5) . . ?
C20A C21A P1A 117.1(4) . . ?
C16A C21A P1A 123.6(4) . . ?
C19D C20D C21D 120.8(4) . . ?
C19B C20B C21B 121.4(6) . . ?
C27A C22A C23A 118.9(5) . . ?
C27A C22A P1A 122.5(4) . . ?
C23A C22A P1A 118.5(4) . . ?
C20D C21D C16D 119.0(4) . . ?
C20D C21D P1D 118.7(3) . . ?
C16D C21D P1D 122.1(3) . . ?
C20B C21B C16B 118.8(5) . . ?
C20B C21B P1B 117.2(4) . . ?
C16B C21B P1B 123.9(3) . . ?
C24A C23A C22A 120.3(5) . . ?
C27D C22D C23D 119.5(4) . . ?
C27D C22D P1D 120.9(4) . . ?
C23D C22D P1D 119.5(3) . . ?
C23B C22B C27B 120.6(5) . . ?
C23B C22B P1B 119.0(4) . . ?
C27B C22B P1B 120.4(5) . . ?
C25A C24A C23A 120.7(5) . . ?
C24D C23D C22D 119.2(5) . . ?
C22B C23B C24B 120.2(6) . . ?
C24A C25A C26A 119.8(5) . . ?
C25D C24D C23D 120.6(5) . . ?
C25B C24B C23B 120.2(8) . . ?
C25A C26A C27A 120.4(5) . . ?
C24D C25D C26D 120.8(5) . . ?
C24B C25B C26B 120.1(7) . . ?
C26A C27A C22A 119.8(5) . . ?
C25D C26D C27D 120.1(5) . . ?
C25B C26B C27B 121.7(6) . . ?
C33A C28A C29A 120.0(5) . . ?
C33A C28A P1A 120.4(4) . . ?
C29A C28A P1A 119.5(4) . . ?
C26D C27D C22D 119.7(5) . . ?
C26B C27B C22B 117.2(7) . . ?
C30A C29A C28A 119.1(5) . . ?
C29D C28D C33D 119.5(5) . . ?
C29D C28D P1D 120.9(4) . . ?
C33D C28D P1D 118.7(4) . . ?
C31A C30A C29A 121.1(5) . . ?
C28D C29D C30D 119.4(5) . . ?
C32A C31A C30A 119.4(5) . . ?
C31D C30D C29D 120.3(5) . . ?
C31A C32A C33A 120.7(5) . . ?
C32D C31D C30D 120.7(6) . . ?
C32A C33A C28A 119.7(5) . . ?
C31D C32D C33D 119.5(6) . . ?
C32D C33D C28D 120.5(5) . . ?
F20 C41 F19 106.8(13) . . ?
F20 C41 F18 102.4(11) . . ?
F19 C41 F18 125.4(12) . . ?
F20 C41 S7 108.2(9) . . ?
F19 C41 S7 102.9(9) . . ?
F18 C41 S7 110.4(8) . . ?
F24 C42 F25 107.0(9) . . ?
F24 C42 F23 87.5(7) . . ?
F25 C42 F23 91.5(7) . . ?
F24 C42 S8 118.2(7) . . ?
F25 C42 S8 128.0(7) . . ?
F23 C42 S8 113.7(6) . . ?
C33B C28B C29B 119.6(14) . . ?
C33B C28B P1B 116.4(10) . . ?
C29B C28B P1B 123.3(9) . . ?
C30B C29B C28B 122.0(15) . . ?
C28B C33B C32B 118.4(15) . . ?
C29B C30B C31B 118.2(16) . . ?
C32B C31B C30B 119.1(15) . . ?
C31B C32B C33B 122.7(16) . . ?
O8 S3 O9 143.2(15) . . ?
O8 S3 O7 108.5(13) . . ?
O9 S3 O7 93.2(12) . . ?
O8 S3 C74 88.3(11) . . ?
O9 S3 C74 94.4(11) . . ?
O7 S3 C74 139.2(11) . . ?
F41 C74 F42 108(2) . . ?
F41 C74 F40 116.9(15) . . ?
F42 C74 F40 113.8(15) . . ?
F41 C74 S3 112.7(13) . . ?
F42 C74 S3 107.4(15) . . ?
F40 C74 S3 97.4(14) . . ?
F27 C43 F26 114.1(12) . . ?
F27 C43 F23 92.3(12) . . ?
F26 C43 F23 98.9(13) . . ?
F27 C43 S8 120.9(13) . . ?
F26 C43 S8 107.8(10) . . ?
F23 C43 S8 120.6(9) . . ?
F22 C40 F21 106.6(11) . . ?
F22 C40 F18 109.4(8) . . ?
F21 C40 F18 102.5(8) . . ?
F22 C40 S7 111.5(7) . . ?
F21 C40 S7 116.1(8) . . ?
F18 C40 S7 110.2(6) . . ?
C72B C68B C70B 119.9(12) . . ?
C72B C68B P1B 114.7(9) . . ?
C70B C68B P1B 125.0(9) . . ?
C71B C69B C73B 125.6(15) . . ?
C68B C70B C71B 119.8(13) . . ?
C69B C71B C70B 117.0(14) . . ?
C68B C72B C73B 122.1(13) . . ?
C69B C73B C72B 115.4(15) . . ?
O41 S40 O40 159.4(16) . . ?
O41 S40 C86 88.9(11) . . ?
O40 S40 C86 111.6(12) . . ?
O41 S40 O42 97.4(10) . . ?
O40 S40 O42 76.4(12) . . ?
C86 S40 O42 113.5(11) . . ?
F9 C86 F8 109.5(11) . . ?
F9 C86 F7 105.4(11) . . ?
F8 C86 F7 96.7(11) . . ?
F9 C86 S40 121.8(10) . . ?
F8 C86 S40 119.8(12) . . ?
F7 C86 S40 98.0(9) . . ?

_refine_diff_density_max         1.325
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.095



_exptl_crystal_recrystallization_method 
'Vapour diffusion of CH2Cl2 into CH3CN solution'
