# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_230828tym_lalb
_database_code_depnum_ccdc_archive 'CCDC 2382614'
loop_
_audit_author_name
_audit_author_address
'xuebing Len'
;Shanghai institute of Organic Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_audit_creation_method           Olex2
_audit_creation_date             2024-08-27
_chemical_formula_sum            'C89 H57.50 F12 N8.50 O12 Pd2 S4'
_chemical_formula_weight         2006.970
_refine_ls_R_factor_all          0.166
_cell_length_a                   22.479(2)
_cell_length_b                   22.479(2)
_cell_length_c                   40.687(4)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     20559.4(50)
_cell_formula_units_Z            8
_symmetry_int_tables_number      130
_symmetry_space_group_name_H-M   'P 4/n c c'
_symmetry_space_group_name_Hall  -P_4a_2ac

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-y,x,z
3 1/2-x,1/2-y,z
4 y,1/2-x,z
5 1/2+x,-y,1/2-z
6 -x,1/2+y,1/2-z
7 1/2+y,1/2+x,1/2-z
8 -y,-x,1/2-z
9 -x,-y,-z
10 1/2+y,-x,-z
11 1/2+x,1/2+y,-z
12 -y,1/2+x,-z
13 1/2-x,y,1/2+z
14 x,1/2-y,1/2+z
15 1/2-y,1/2-x,1/2+z
16 y,x,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Pd ? 1.200
N ? 1.200
C ? 1.200
H ? 1.200
F ? 1.200
S ? 1.200
O ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Pd1 Pd 0.5049 0.5982 0.3578 1.000 16 g ? d Uani 0.0647(2)
N1 N 0.4172 0.5789 0.3536 1.000 16 g ? d Uani 0.0670(18)
N3 N 0.4067 0.3850 0.6369 1.000 16 g ? d Uani 0.0655(18)
N2 N 0.4843 0.6804 0.3756 1.000 16 g ? d Uani 0.0710(19)
N4 N 0.4753 0.4855 0.6569 1.000 16 g ? d Uani 0.0721(19)
C14 C 0.2788 0.4393 0.4848 1.000 16 g ? d Uani 0.068(2)
H14 H 0.3195 0.4475 0.4872 1.000 16 g ? calc Uiso 0.08100
C9 C 0.2519 0.4498 0.4550 1.000 16 g ? d Uani 0.071(2)
C13 C 0.2475 0.4169 0.5114 1.000 16 g ? d Uani 0.067(2)
C17 C 0.3224 0.3862 0.6000 1.000 16 g ? d Uani 0.065(2)
C15 C 0.2758 0.4069 0.5423 1.000 16 g ? d Uani 0.073(2)
C27 C 0.4672 0.6838 0.4069 1.000 16 g ? d Uani 0.074(2)
H27 H 0.4663 0.6491 0.4198 1.000 16 g ? calc Uiso 0.08900
C16 C 0.2980 0.3972 0.5680 1.000 16 g ? d Uani 0.076(3)
C19 C 0.2869 0.3670 0.6263 1.000 16 g ? d Uani 0.075(2)
H19 H 0.2461 0.3606 0.6229 1.000 16 g ? calc Uiso 0.09000
C6 C 0.3911 0.5476 0.3781 1.000 16 g ? d Uani 0.074(2)
H6 H 0.4151 0.5356 0.3959 1.000 16 g ? calc Uiso 0.08900
C8 C 0.2838 0.4765 0.4275 1.000 16 g ? d Uani 0.078(3)
C26 C 0.4504 0.7383 0.4212 1.000 16 g ? d Uani 0.074(2)
C39 C 0.4593 0.5263 0.6338 1.000 16 g ? d Uani 0.068(2)
H39 H 0.4577 0.5146 0.6116 1.000 16 g ? calc Uiso 0.08200
C18 C 0.3830 0.3935 0.6066 1.000 16 g ? d Uani 0.067(2)
H18 H 0.4084 0.4049 0.5893 1.000 16 g ? calc Uiso 0.08000
C28 C 0.4316 0.7389 0.4552 1.000 16 g ? d Uani 0.085(3)
C30 C 0.3931 0.7400 0.5166 1.000 16 g ? d Uani 0.078(3)
C37 C 0.4270 0.6244 0.6156 1.000 16 g ? d Uani 0.082(3)
C2 C 0.3847 0.5956 0.3273 1.000 16 g ? d Uani 0.078(3)
C35 C 0.4108 0.6978 0.5393 1.000 16 g ? d Uani 0.079(3)
H35 H 0.4369 0.6673 0.5328 1.000 16 g ? calc Uiso 0.09500
C20 C 0.3102 0.3574 0.6565 1.000 16 g ? d Uani 0.081(3)
H20 H 0.2858 0.3443 0.6739 1.000 16 g ? calc Uiso 0.09700
N5 N 0.2500 0.2500 0.5832 1.000 4 c ? d Uani 0.105(6)
C21 C 0.3715 0.3674 0.6618 1.000 16 g ? d Uani 0.073(2)
C25 C 0.4527 0.7893 0.4020 1.000 16 g ? d Uani 0.093(3)
H25 H 0.4419 0.8265 0.4108 1.000 16 g ? calc Uiso 0.11200
C29 C 0.4152 0.7394 0.4833 1.000 16 g ? d Uani 0.083(3)
C7 C 0.3065 0.5000 0.4054 1.000 16 g ? d Uani 0.082(3)
C38 C 0.4453 0.5842 0.6418 1.000 16 g ? d Uani 0.071(2)
C34 C 0.3909 0.6997 0.5712 1.000 16 g ? d Uani 0.083(3)
C36 C 0.4109 0.6582 0.5951 1.000 16 g ? d Uani 0.081(3)
C24 C 0.4707 0.7844 0.3705 1.000 16 g ? d Uani 0.095(3)
H24 H 0.4727 0.8184 0.3572 1.000 16 g ? calc Uiso 0.11400
C12 C 0.1864 0.4046 0.5070 1.000 16 g ? d Uani 0.088(3)
H12 H 0.1639 0.3891 0.5245 1.000 16 g ? calc Uiso 0.10600
C5 C 0.3318 0.5322 0.3788 1.000 16 g ? d Uani 0.075(2)
C10 C 0.1907 0.4377 0.4515 1.000 16 g ? d Uani 0.095(3)
H10 H 0.1714 0.4452 0.4314 1.000 16 g ? calc Uiso 0.11400
C22 C 0.3979 0.3577 0.6946 1.000 16 g ? d Uani 0.088(3)
H22A H 0.4406 0.3531 0.6925 1.000 16 g ? calc Uiso 0.13200
H22B H 0.3811 0.3220 0.7043 1.000 16 g ? calc Uiso 0.13200
H22C H 0.3893 0.3916 0.7086 1.000 16 g ? calc Uiso 0.13200
C40 C 0.4479 0.6004 0.6738 1.000 16 g ? d Uani 0.106(4)
H40 H 0.4376 0.6394 0.6799 1.000 16 g ? calc Uiso 0.12800
C33 C 0.3498 0.7436 0.5804 1.000 16 g ? d Uani 0.107(4)
H33 H 0.3349 0.7446 0.6019 1.000 16 g ? calc Uiso 0.12800
C23 C 0.4861 0.7294 0.3578 1.000 16 g ? d Uani 0.082(3)
H23 H 0.4982 0.7270 0.3358 1.000 16 g ? calc Uiso 0.09800
C11 C 0.1598 0.4151 0.4773 1.000 16 g ? d Uani 0.108(4)
H11 H 0.1191 0.4064 0.4748 1.000 16 g ? calc Uiso 0.13000
C31 C 0.3529 0.7841 0.5267 1.000 16 g ? d Uani 0.113(4)
H31 H 0.3408 0.8134 0.5116 1.000 16 g ? calc Uiso 0.13500
C01C C 0.2500 0.2500 0.5551 1.000 4 c ? d Uani 0.089(7)
C42 C 0.4789 0.5022 0.6891 1.000 16 g ? d Uani 0.096(3)
H42 H 0.4902 0.4744 0.7052 1.000 16 g ? calc Uiso 0.11500
C3 C 0.3250 0.5808 0.3261 1.000 16 g ? d Uani 0.102(3)
H3 H 0.3018 0.5926 0.3081 1.000 16 g ? calc Uiso 0.12300
C1 C 0.4130 0.6305 0.3002 1.000 16 g ? d Uani 0.101(3)
H1A H 0.4024 0.6722 0.3025 1.000 16 g ? calc Uiso 0.15200
H1B H 0.3991 0.6158 0.2792 1.000 16 g ? calc Uiso 0.15200
H1C H 0.4559 0.6264 0.3015 1.000 16 g ? calc Uiso 0.15200
C01G C 0.2500 0.2500 0.5192 1.000 4 c ? d Uani 0.112(8)
H01C H 0.2845 0.2715 0.5112 0.250 16 g ? d Uiso 0.16800
H01B H 0.2141 0.2692 0.5112 0.250 16 g ? d Uiso 0.16800
H01A H 0.2513 0.2093 0.5112 0.250 16 g ? d Uiso 0.16800
C4 C 0.2996 0.5491 0.3511 1.000 16 g ? d Uani 0.098(3)
H4 H 0.2593 0.5384 0.3495 1.000 16 g ? calc Uiso 0.11800
C32 C 0.3313 0.7853 0.5578 1.000 16 g ? d Uani 0.130(5)
H32 H 0.3036 0.8145 0.5640 1.000 16 g ? calc Uiso 0.15600
C41 C 0.4658 0.5598 0.6978 1.000 16 g ? d Uani 0.120(4)
H41 H 0.4689 0.5719 0.7199 1.000 16 g ? calc Uiso 0.14500
C1A C 0.4480 0.5461 0.4823 0.500 16 g ? d Uani 0.171(4)
F3 F 0.4336 0.5270 0.5104 0.500 16 g ? d Uani 0.206(6)
F4 F 0.3979 0.5369 0.4677 0.500 16 g ? d Uani 0.205(5)
F5 F 0.4381 0.6021 0.4825 0.500 16 g ? d Uani 0.204(6)
S6 S 0.5103 0.5211 0.4608 0.500 16 g ? d Uani 0.137(2)
O7 O 0.5619 0.5403 0.4802 0.500 16 g ? d Uani 0.172(6)
O8 O 0.5065 0.4575 0.4609 0.500 16 g ? d Uani 0.171(6)
O9 O 0.5041 0.5525 0.4319 0.500 16 g ? d Uani 0.078(3)
C1B C 0.2456 0.7844 0.6636 0.500 16 g ? d Uani 0.249(6)
F1 F 0.2803 0.8129 0.6876 0.500 16 g ? d Uani 0.304(8)
F2 F 0.1885 0.8020 0.6725 0.500 16 g ? d Uani 0.259(8)
F6 F 0.2583 0.8160 0.6350 0.500 16 g ? d Uani 0.257(8)
S1 S 0.2621 0.7006 0.6640 0.500 16 g ? d Uani 0.244(5)
O1 O 0.3249 0.7006 0.6561 0.500 16 g ? d Uani 0.251(8)
O2 O 0.2551 0.6900 0.6997 0.500 16 g ? d Uani 0.284(9)
O3 O 0.2199 0.6759 0.6409 0.500 16 g ? d Uani 0.213(7)
C1C C 0.2959 0.5770 0.7407 0.563(5) 16 g ? d Uani 0.225(4)
F7 F 0.3478 0.5934 0.7531 0.563(5) 16 g ? d Uani 0.238(6)
F8 F 0.2479 0.6086 0.7507 0.563(5) 16 g ? d Uani 0.254(6)
F9 F 0.2982 0.5915 0.7086 0.563(5) 16 g ? d Uani 0.250(6)
S2 S 0.2945 0.5003 0.7434 0.563(5) 16 g ? d Uani 0.213(3)
O4 O 0.3513 0.4753 0.7430 0.563(5) 16 g ? d Uani 0.233(6)
O5 O 0.2752 0.4749 0.7736 0.563(5) 16 g ? d Uani 0.245(5)
O6 O 0.2513 0.4807 0.7215 0.563(5) 16 g ? d Uani 0.230(5)
S2A S 0.3172 0.4990 0.7248 0.437(5) 16 g ? d Uani 0.218(4)
C43 C 0.2748 0.5209 0.7571 0.437(5) 16 g ? d Uani 0.225(4)
F7A F 0.2845 0.4906 0.7857 0.437(5) 16 g ? d Uani 0.225(6)
F8A F 0.2181 0.5175 0.7464 0.437(5) 16 g ? d Uani 0.231(6)
F9A F 0.2964 0.5738 0.7675 0.437(5) 16 g ? d Uani 0.235(5)
O6A O 0.3266 0.5350 0.6981 0.437(5) 16 g ? d Uani 0.273(8)
O4A O 0.3735 0.4828 0.7373 0.437(5) 16 g ? d Uani 0.228(6)
O5A O 0.2932 0.4506 0.7079 0.437(5) 16 g ? d Uani 0.239(7)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N1 . . 2.0267 no
Pd1 N3 . 9_666 2.0339 no
Pd1 N2 . . 2.0364 no
Pd1 N4 . 9_666 2.0243 no
N1 C6 . . 1.3554 no
N1 C2 . . 1.3474 no
N3 C18 . . 1.3559 no
N3 C21 . . 1.3454 no
N2 C27 . . 1.3341 no
N2 C23 . . 1.3197 no
N4 C39 . . 1.3654 no
N4 C42 . . 1.3632 no
C14 H14 . . 0.9400 no
C14 C9 . . 1.3763 no
C14 C13 . . 1.3862 no
C9 C8 . . 1.4553 no
C9 C10 . . 1.4091 no
C13 C15 . . 1.4287 no
C13 C12 . . 1.4125 no
C17 C16 . . 1.4323 no
C17 C19 . . 1.4034 no
C17 C18 . . 1.3982 no
C15 C16 . . 1.1787 no
C27 H27 . . 0.9400 no
C27 C26 . . 1.4070 no
C19 H19 . . 0.9400 no
C19 C20 . . 1.3547 no
C6 H6 . . 0.9400 no
C6 C5 . . 1.3794 no
C8 C7 . . 1.1625 no
C26 C28 . . 1.4458 no
C26 C25 . . 1.3884 no
C39 H39 . . 0.9400 no
C39 C38 . . 1.3777 no
C18 H18 . . 0.9400 no
C28 C29 . . 1.2010 no
C30 C35 . . 1.3824 no
C30 C29 . . 1.4443 no
C30 C31 . . 1.4026 no
C37 C38 . . 1.4568 no
C37 C36 . . 1.1855 no
C2 C3 . . 1.3829 no
C2 C1 . . 1.4954 no
C35 H35 . . 0.9400 no
C35 C34 . . 1.3721 no
C20 H20 . . 0.9400 no
C20 C21 . . 1.4132 no
N5 C01C . . 1.1409 no
C21 C22 . . 1.4763 no
C25 H25 . . 0.9400 no
C25 C24 . . 1.3471 no
C7 C5 . . 1.4204 no
C38 C40 . . 1.3509 no
C34 C36 . . 1.4204 no
C34 C33 . . 1.4041 no
C24 H24 . . 0.9400 no
C24 C23 . . 1.3831 no
C12 H12 . . 0.9400 no
C12 C11 . . 1.3665 no
C5 C4 . . 1.3909 no
C10 H10 . . 0.9400 no
C10 C11 . . 1.3604 no
C22 H22A . . 0.9700 no
C22 H22B . . 0.9700 no
C22 H22C . . 0.9700 no
C40 H40 . . 0.9400 no
C40 C41 . . 1.3972 no
C33 H33 . . 0.9400 no
C33 C32 . . 1.3751 no
C23 H23 . . 0.9400 no
C11 H11 . . 0.9400 no
C31 H31 . . 0.9400 no
C31 C32 . . 1.3577 no
C01C C01G . . 1.4631 no
C42 H42 . . 0.9400 no
C42 C41 . . 1.3764 no
C3 H3 . . 0.9400 no
C3 C4 . . 1.3664 no
C1 H1A . . 0.9700 no
C1 H1B . . 0.9700 no
C1 H1C . . 0.9700 no
C01G H01C . . 0.9701 no
C01G H01B . . 0.9700 no
C01G H01A . . 0.9700 no
C4 H4 . . 0.9400 no
C32 H32 . . 0.9400 no
C41 H41 . . 0.9400 no
C1A F3 . . 1.2624 no
C1A F4 . . 1.2914 no
C1A F5 . . 1.2791 no
C1A S6 . . 1.7445 no
S6 O7 . . 1.4694 no
S6 O8 . . 1.4306 no
S6 O9 . . 1.3786 no
C1B F1 . . 1.4038 no
C1B F2 . . 1.3911 no
C1B F6 . . 1.3919 no
C1B S1 . . 1.9216 no
S1 O1 . . 1.4483 no
S1 O2 . . 1.4785 no
S1 O3 . . 1.4466 no
C1C F7 . . 1.3253 no
C1C F8 . . 1.3548 no
C1C F9 . . 1.3497 no
C1C S2 . . 1.7267 no
S2 O4 . . 1.3950 no
S2 O5 . . 1.4226 no
S2 O6 . . 1.3905 no
S2A C43 . . 1.6952 no
S2A O6A . . 1.3712 no
S2A O4A . . 1.4111 no
S2A O5A . . 1.3944 no
C43 F7A . . 1.3676 no
C43 F8A . . 1.3492 no
C43 F9A . . 1.3527 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Pd1 N3 . . 9_666 178.00 no
N1 Pd1 N2 . . . 90.20 no
N3 Pd1 N2 9_666 . . 90.90 no
N4 Pd1 N1 9_666 . . 89.30 no
N4 Pd1 N3 9_666 . 9_666 89.40 no
N4 Pd1 N2 9_666 . . 176.40 no
C6 N1 Pd1 . . . 118.00 no
C2 N1 Pd1 . . . 122.40 no
C2 N1 C6 . . . 119.70 no
C18 N3 Pd1 . . 9_666 116.90 no
C21 N3 Pd1 . . 9_666 123.30 no
C21 N3 C18 . . . 119.80 no
C27 N2 Pd1 . . . 117.30 no
C23 N2 Pd1 . . . 123.80 no
C23 N2 C27 . . . 118.90 no
C39 N4 Pd1 . . 9_666 118.50 no
C42 N4 Pd1 . . 9_666 121.90 no
C42 N4 C39 . . . 119.60 no
C9 C14 H14 . . . 119.10 no
C9 C14 C13 . . . 121.90 no
C13 C14 H14 . . . 119.10 no
C14 C9 C8 . . . 122.10 no
C14 C9 C10 . . . 118.90 no
C10 C9 C8 . . . 118.90 no
C14 C13 C15 . . . 121.20 no
C14 C13 C12 . . . 117.70 no
C12 C13 C15 . . . 121.00 no
C19 C17 C16 . . . 121.90 no
C18 C17 C16 . . . 121.80 no
C18 C17 C19 . . . 116.30 no
C16 C15 C13 . . . 177.90 no
N2 C27 H27 . . . 119.20 no
N2 C27 C26 . . . 121.50 no
C26 C27 H27 . . . 119.20 no
C15 C16 C17 . . . 177.20 no
C17 C19 H19 . . . 119.20 no
C20 C19 C17 . . . 121.50 no
C20 C19 H19 . . . 119.20 no
N1 C6 H6 . . . 117.90 no
N1 C6 C5 . . . 124.20 no
C5 C6 H6 . . . 117.90 no
C7 C8 C9 . . . 176.00 no
C27 C26 C28 . . . 118.80 no
C25 C26 C27 . . . 118.40 no
C25 C26 C28 . . . 122.90 no
N4 C39 H39 . . . 119.00 no
N4 C39 C38 . . . 122.10 no
C38 C39 H39 . . . 119.00 no
N3 C18 C17 . . . 122.70 no
N3 C18 H18 . . . 118.70 no
C17 C18 H18 . . . 118.70 no
C29 C28 C26 . . . 179.10 no
C35 C30 C29 . . . 121.40 no
C35 C30 C31 . . . 118.50 no
C31 C30 C29 . . . 120.10 no
C36 C37 C38 . . . 177.40 no
N1 C2 C3 . . . 119.10 no
N1 C2 C1 . . . 120.00 no
C3 C2 C1 . . . 120.80 no
C30 C35 H35 . . . 119.50 no
C34 C35 C30 . . . 121.00 no
C34 C35 H35 . . . 119.50 no
C19 C20 H20 . . . 120.40 no
C19 C20 C21 . . . 119.30 no
C21 C20 H20 . . . 120.40 no
N3 C21 C20 . . . 120.30 no
N3 C21 C22 . . . 119.30 no
C20 C21 C22 . . . 120.30 no
C26 C25 H25 . . . 120.70 no
C24 C25 C26 . . . 118.70 no
C24 C25 H25 . . . 120.70 no
C28 C29 C30 . . . 177.70 no
C8 C7 C5 . . . 176.20 no
C39 C38 C37 . . . 118.30 no
C40 C38 C39 . . . 118.30 no
C40 C38 C37 . . . 123.40 no
C35 C34 C36 . . . 121.70 no
C35 C34 C33 . . . 119.20 no
C33 C34 C36 . . . 119.20 no
C37 C36 C34 . . . 178.70 no
C25 C24 H24 . . . 119.90 no
C25 C24 C23 . . . 120.20 no
C23 C24 H24 . . . 119.90 no
C13 C12 H12 . . . 119.90 no
C11 C12 C13 . . . 120.30 no
C11 C12 H12 . . . 119.90 no
C6 C5 C7 . . . 122.00 no
C6 C5 C4 . . . 114.70 no
C4 C5 C7 . . . 123.30 no
C9 C10 H10 . . . 120.20 no
C11 C10 C9 . . . 119.60 no
C11 C10 H10 . . . 120.20 no
C21 C22 H22A . . . 109.50 no
C21 C22 H22B . . . 109.50 no
C21 C22 H22C . . . 109.50 no
H22A C22 H22B . . . 109.50 no
H22A C22 H22C . . . 109.50 no
H22B C22 H22C . . . 109.50 no
C38 C40 H40 . . . 119.60 no
C38 C40 C41 . . . 120.70 no
C41 C40 H40 . . . 119.60 no
C34 C33 H33 . . . 120.00 no
C32 C33 C34 . . . 120.10 no
C32 C33 H33 . . . 120.00 no
N2 C23 C24 . . . 122.30 no
N2 C23 H23 . . . 118.80 no
C24 C23 H23 . . . 118.80 no
C12 C11 H11 . . . 119.20 no
C10 C11 C12 . . . 121.50 no
C10 C11 H11 . . . 119.20 no
C30 C31 H31 . . . 119.50 no
C32 C31 C30 . . . 121.00 no
C32 C31 H31 . . . 119.50 no
N5 C01C C01G . . . 180.00 no
N4 C42 H42 . . . 120.20 no
N4 C42 C41 . . . 119.70 no
C41 C42 H42 . . . 120.20 no
C2 C3 H3 . . . 119.90 no
C4 C3 C2 . . . 120.30 no
C4 C3 H3 . . . 119.90 no
C2 C1 H1A . . . 109.50 no
C2 C1 H1B . . . 109.50 no
C2 C1 H1C . . . 109.50 no
H1A C1 H1B . . . 109.50 no
H1A C1 H1C . . . 109.50 no
H1B C1 H1C . . . 109.50 no
C01C C01G H01C . . . 109.50 no
C01C C01G H01B . . . 109.50 no
C01C C01G H01A . . . 109.50 no
H01C C01G H01B . . . 109.50 no
H01C C01G H01A . . . 109.50 no
H01B C01G H01A . . . 109.50 no
C5 C4 H4 . . . 119.10 no
C3 C4 C5 . . . 121.90 no
C3 C4 H4 . . . 119.10 no
C33 C32 H32 . . . 119.90 no
C31 C32 C33 . . . 120.10 no
C31 C32 H32 . . . 119.90 no
C40 C41 H41 . . . 120.20 no
C42 C41 C40 . . . 119.60 no
C42 C41 H41 . . . 120.20 no
F3 C1A F4 . . . 98.00 no
F3 C1A F5 . . . 106.40 no
F3 C1A S6 . . . 123.40 no
F4 C1A S6 . . . 114.70 no
F5 C1A F4 . . . 90.60 no
F5 C1A S6 . . . 117.40 no
O7 S6 C1A . . . 105.60 no
O8 S6 C1A . . . 105.80 no
O8 S6 O7 . . . 109.90 no
O9 S6 C1A . . . 100.40 no
O9 S6 O7 . . . 112.90 no
O9 S6 O8 . . . 120.50 no
F1 C1B S1 . . . 109.50 no
F2 C1B F1 . . . 101.60 no
F2 C1B F6 . . . 105.30 no
F2 C1B S1 . . . 117.10 no
F6 C1B F1 . . . 103.40 no
F6 C1B S1 . . . 117.90 no
O1 S1 C1B . . . 100.70 no
O1 S1 O2 . . . 108.80 no
O2 S1 C1B . . . 98.30 no
O3 S1 C1B . . . 104.00 no
O3 S1 O1 . . . 119.70 no
O3 S1 O2 . . . 120.50 no
F7 C1C F8 . . . 116.10 no
F7 C1C F9 . . . 105.60 no
F7 C1C S2 . . . 105.70 no
F8 C1C S2 . . . 119.40 no
F9 C1C F8 . . . 101.20 no
F9 C1C S2 . . . 107.60 no
O4 S2 C1C . . . 112.60 no
O4 S2 O5 . . . 97.30 no
O5 S2 C1C . . . 117.40 no
O6 S2 C1C . . . 106.80 no
O6 S2 O4 . . . 120.20 no
O6 S2 O5 . . . 102.30 no
O6A S2A C43 . . . 121.90 no
O6A S2A O4A . . . 107.30 no
O6A S2A O5A . . . 97.50 no
O4A S2A C43 . . . 107.60 no
O5A S2A C43 . . . 113.00 no
O5A S2A O4A . . . 108.90 no
F7A C43 S2A . . . 115.20 no
F8A C43 S2A . . . 105.40 no
F8A C43 F7A . . . 113.40 no
F8A C43 F9A . . . 119.40 no
F9A C43 S2A . . . 107.20 no
F9A C43 F7A . . . 96.50 no

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Pd1 N1 C6 C5 . . . . 178.80 no
Pd1 N1 C2 C3 . . . . -180.00 no
Pd1 N1 C2 C1 . . . . -1.10 no
Pd1 N3 C18 C17 9_666 . . . -177.10 no
Pd1 N3 C21 C20 9_666 . . . 178.90 no
Pd1 N3 C21 C22 9_666 . . . -2.00 no
Pd1 N2 C27 C26 . . . . -178.10 no
Pd1 N2 C23 C24 . . . . 178.70 no
Pd1 N4 C39 C38 9_666 . . . -179.90 no
Pd1 N4 C42 C41 9_666 . . . 179.10 no
N1 C6 C5 C7 . . . . -179.00 no
N1 C6 C5 C4 . . . . 2.70 no
N1 C2 C3 C4 . . . . -0.80 no
N2 C27 C26 C28 . . . . 179.30 no
N2 C27 C26 C25 . . . . -0.80 no
N4 C39 C38 C37 . . . . -178.30 no
N4 C39 C38 C40 . . . . 0.20 no
N4 C42 C41 C40 . . . . 1.20 no
C14 C9 C10 C11 . . . . -1.10 no
C14 C13 C12 C11 . . . . -0.40 no
C9 C14 C13 C15 . . . . -179.20 no
C9 C14 C13 C12 . . . . 0.40 no
C9 C10 C11 C12 . . . . 1.10 no
C13 C14 C9 C8 . . . . 176.40 no
C13 C14 C9 C10 . . . . 0.30 no
C13 C12 C11 C10 . . . . -0.40 no
C17 C19 C20 C21 . . . . 0.50 no
C15 C13 C12 C11 . . . . 179.20 no
C27 N2 C23 C24 . . . . -0.10 no
C27 C26 C25 C24 . . . . 0.30 no
C16 C17 C19 C20 . . . . -179.20 no
C16 C17 C18 N3 . . . . 178.10 no
C19 C17 C18 N3 . . . . -2.40 no
C19 C20 C21 N3 . . . . -1.40 no
C19 C20 C21 C22 . . . . 179.50 no
C6 N1 C2 C3 . . . . 0.60 no
C6 N1 C2 C1 . . . . 179.50 no
C6 C5 C4 C3 . . . . -2.80 no
C8 C9 C10 C11 . . . . -177.30 no
C26 C25 C24 C23 . . . . 0.30 no
C39 N4 C42 C41 . . . . 0.50 no
C39 C38 C40 C41 . . . . 1.60 no
C18 N3 C21 C20 . . . . 0.40 no
C18 N3 C21 C22 . . . . 179.50 no
C18 C17 C19 C20 . . . . 1.30 no
C28 C26 C25 C24 . . . . -179.90 no
C30 C35 C34 C36 . . . . -177.10 no
C30 C35 C34 C33 . . . . 3.00 no
C30 C31 C32 C33 . . . . 1.70 no
C37 C38 C40 C41 . . . . 180.00 no
C2 N1 C6 C5 . . . . -1.70 no
C2 C3 C4 C5 . . . . 2.00 no
C35 C30 C31 C32 . . . . -0.70 no
C35 C34 C33 C32 . . . . -2.00 no
C21 N3 C18 C17 . . . . 1.60 no
C25 C24 C23 N2 . . . . -0.50 no
C29 C30 C35 C34 . . . . 178.00 no
C29 C30 C31 C32 . . . . 179.60 no
C7 C5 C4 C3 . . . . 179.00 no
C38 C40 C41 C42 . . . . -2.30 no
C34 C33 C32 C31 . . . . -0.30 no
C36 C34 C33 C32 . . . . 178.10 no
C23 N2 C27 C26 . . . . 0.70 no
C31 C30 C35 C34 . . . . -1.70 no
C42 N4 C39 C38 . . . . -1.30 no
C1 C2 C3 C4 . . . . -179.70 no
F3 C1A S6 O7 . . . . -65.60 no
F3 C1A S6 O8 . . . . 50.90 no
F3 C1A S6 O9 . . . . 176.90 no
F4 C1A S6 O7 . . . . 175.30 no
F4 C1A S6 O8 . . . . -68.20 no
F4 C1A S6 O9 . . . . 57.80 no
F5 C1A S6 O7 . . . . 70.80 no
F5 C1A S6 O8 . . . . -172.80 no
F5 C1A S6 O9 . . . . -46.70 no
F7 C1C S2 O4 . . . . -26.80 no
F7 C1C S2 O5 . . . . 85.00 no
F7 C1C S2 O6 . . . . -160.90 no
F8 C1C S2 O4 . . . . -159.90 no
F8 C1C S2 O5 . . . . -48.10 no
F8 C1C S2 O6 . . . . 66.00 no
F9 C1C S2 O4 . . . . 85.70 no
F9 C1C S2 O5 . . . . -162.50 no
F9 C1C S2 O6 . . . . -48.40 no
O6A S2A C43 F7A . . . . -159.50 no
O6A S2A C43 F8A . . . . 74.70 no
O6A S2A C43 F9A . . . . -53.40 no
O4A S2A C43 F7A . . . . -35.10 no
O4A S2A C43 F8A . . . . -161.00 no
O4A S2A C43 F9A . . . . 70.90 no
O5A S2A C43 F7A . . . . 85.00 no
O5A S2A C43 F8A . . . . -40.80 no
O5A S2A C43 F9A . . . . -168.90 no
####################################################################### 
# 
# 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_230522lk
_database_code_depnum_ccdc_archive 'CCDC 2382615'
loop_
_audit_author_name
_audit_author_address
'xuebing Len'
;Shanghai institute of Organic Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_audit_creation_method           Olex2
_audit_creation_date             2024-08-28
_chemical_formula_sum            'C88 H58 F12 N10 O12 Pd2 S4'
_chemical_formula_weight         2016.480
_refine_ls_R_factor_all          0.087
_cell_length_a                   12.2779(3)
_cell_length_b                   12.3167(3)
_cell_length_c                   17.9598(4)
_cell_angle_alpha                97.386(1)
_cell_angle_beta                 92.087(1)
_cell_angle_gamma                111.069(1)
_cell_volume                     2503.3(1)
_cell_formula_units_Z            1
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
C ? 1.200
H ? 1.200
N ? 1.200
Pd ? 1.200
F ? 1.200
O ? 1.200
S ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
C1 C 0.8693(12) 0.3684(11) 0.1046(6) 1.000 2 i ? d Uani 0.124(4)
H1A H 0.7968 0.3524 0.0742 1.000 2 i ? calc Uiso 0.18700
H1B H 0.9159 0.3298 0.0779 1.000 2 i ? calc Uiso 0.18700
H1C H 0.9129 0.4527 0.1144 1.000 2 i ? calc Uiso 0.18700
N1 N 0.7864(5) 0.3722(4) 0.2267(3) 1.000 2 i ? d Uani 0.0564(12)
Pd1 Pd 0.7452(0) 0.5141(0) 0.2095(0) 1.000 2 i ? d Uani 0.04309(18)
C2 C 0.8424(8) 0.3232(7) 0.1773(5) 1.000 2 i ? d Uani 0.079(2)
N2 N 0.5903(4) 0.4052(4) 0.1550(3) 1.000 2 i ? d Uani 0.0487(10)
C3 C 0.8736(10) 0.2342(9) 0.1952(6) 1.000 2 i ? d Uani 0.106(3)
H3 H 0.9183 0.2048 0.1627 1.000 2 i ? calc Uiso 0.12700
N3 N 0.2138(5) 0.2696(5) 0.3931(4) 1.000 2 i ? d Uani 0.0685(15)
H3A H 0.2718 0.3041 0.3674 1.000 2 i ? calc Uiso 0.08200
H3B H 0.2116 0.3003 0.4392 1.000 2 i ? calc Uiso 0.08200
C4 C 0.8417(9) 0.1859(8) 0.2596(5) 1.000 2 i ? d Uani 0.090(3)
H4 H 0.8603 0.1213 0.2700 1.000 2 i ? calc Uiso 0.10900
N4 N 0.1033(4) 0.3745(4) 0.7309(3) 1.000 2 i ? d Uani 0.0496(10)
C5 C 0.7819(6) 0.2343(5) 0.3087(4) 1.000 2 i ? d Uani 0.0615(16)
N5 N 0.2963(4) 0.3433(4) 0.8057(2) 1.000 2 i ? d Uani 0.0466(10)
C6 C 0.7569(5) 0.3282(5) 0.2910(4) 1.000 2 i ? d Uani 0.0530(13)
H6 H 0.7179 0.3630 0.3248 1.000 2 i ? calc Uiso 0.06400
C7 C 0.7442(6) 0.1851(5) 0.3760(4) 1.000 2 i ? d Uani 0.0608(15)
C8 C 0.7107(5) 0.1418(5) 0.4319(4) 1.000 2 i ? d Uani 0.0583(15)
C9 C 0.6723(5) 0.0915(5) 0.4968(3) 1.000 2 i ? d Uani 0.0508(13)
C10 C 0.6878(5) -0.0121(5) 0.5101(4) 1.000 2 i ? d Uani 0.0559(14)
H10 H 0.7263 -0.0470 0.4760 1.000 2 i ? calc Uiso 0.06700
C11 C 0.6476(5) -0.0625(5) 0.5719(4) 1.000 2 i ? d Uani 0.0566(14)
H11 H 0.6591 -0.1317 0.5801 1.000 2 i ? calc Uiso 0.06800
C12 C 0.5903(5) -0.0133(5) 0.6226(4) 1.000 2 i ? d Uani 0.0571(14)
H12 H 0.5624 -0.0494 0.6647 1.000 2 i ? calc Uiso 0.06900
C13 C 0.5737(5) 0.0901(5) 0.6114(4) 1.000 2 i ? d Uani 0.0550(14)
C14 C 0.6148(5) 0.1422(5) 0.5484(4) 1.000 2 i ? d Uani 0.0537(14)
H14 H 0.6039 0.2118 0.5405 1.000 2 i ? calc Uiso 0.06400
C15 C 0.5107(6) 0.1376(6) 0.6620(4) 1.000 2 i ? d Uani 0.0643(16)
C16 C 0.4533(6) 0.1721(6) 0.7054(4) 1.000 2 i ? d Uani 0.0629(16)
C17 C 0.3866(6) 0.2090(5) 0.7588(4) 1.000 2 i ? d Uani 0.0567(14)
C18 C 0.3607(5) 0.3093(5) 0.7559(3) 1.000 2 i ? d Uani 0.0503(12)
H18 H 0.3894 0.3548 0.7177 1.000 2 i ? calc Uiso 0.06000
C19 C 0.3454(7) 0.1458(6) 0.8178(4) 1.000 2 i ? d Uani 0.0665(17)
H19 H 0.3633 0.0789 0.8231 1.000 2 i ? calc Uiso 0.08000
C20 C 0.2791(7) 0.1814(6) 0.8678(4) 1.000 2 i ? d Uani 0.0673(18)
H20 H 0.2494 0.1375 0.9065 1.000 2 i ? calc Uiso 0.08100
C21 C 0.2558(6) 0.2802(5) 0.8618(3) 1.000 2 i ? d Uani 0.0554(14)
C22 C 0.1819(9) 0.3189(7) 0.9161(5) 1.000 2 i ? d Uani 0.088(2)
H22A H 0.2320 0.3842 0.9529 1.000 2 i ? calc Uiso 0.13200
H22B H 0.1385 0.2539 0.9417 1.000 2 i ? calc Uiso 0.13200
H22C H 0.1274 0.3435 0.8888 1.000 2 i ? calc Uiso 0.13200
C23 C 0.5726(6) 0.3846(7) 0.0798(4) 1.000 2 i ? d Uani 0.074(2)
H23 H 0.6339 0.4214 0.0510 1.000 2 i ? calc Uiso 0.08900
C24 C 0.4664(7) 0.3105(9) 0.0441(4) 1.000 2 i ? d Uani 0.098(3)
H24 H 0.4553 0.2969 -0.0088 1.000 2 i ? calc Uiso 0.11700
C25 C 0.3760(7) 0.2560(8) 0.0855(4) 1.000 2 i ? d Uani 0.086(2)
H25 H 0.3029 0.2056 0.0612 1.000 2 i ? calc Uiso 0.10300
C26 C 0.3937(5) 0.2762(5) 0.1633(4) 1.000 2 i ? d Uani 0.0570(14)
C27 C 0.5024(5) 0.3508(5) 0.1961(3) 1.000 2 i ? d Uani 0.0524(13)
H27 H 0.5159 0.3644 0.2490 1.000 2 i ? calc Uiso 0.06300
C28 C 0.3032(6) 0.2218(6) 0.2102(4) 1.000 2 i ? d Uani 0.0620(15)
C29 C 0.2241(5) 0.1746(5) 0.2455(4) 1.000 2 i ? d Uani 0.0572(14)
C30 C 0.1284(5) 0.1171(5) 0.2875(3) 1.000 2 i ? d Uani 0.0509(12)
C31 C 0.0397(5) 0.0142(5) 0.2545(3) 1.000 2 i ? d Uani 0.0515(12)
H31 H 0.0423 -0.0177 0.2045 1.000 2 i ? calc Uiso 0.06200
C32 C -0.0531(5) -0.0423(5) 0.2946(3) 1.000 2 i ? d Uani 0.0519(13)
H32 H -0.1126 -0.1129 0.2723 1.000 2 i ? calc Uiso 0.06200
C33 C -0.0575(5) 0.0057(5) 0.3674(3) 1.000 2 i ? d Uani 0.0513(12)
H33 H -0.1208 -0.0318 0.3946 1.000 2 i ? calc Uiso 0.06200
C34 C 0.0319(5) 0.1103(5) 0.4014(3) 1.000 2 i ? d Uani 0.0473(12)
C35 C 0.1260(5) 0.1671(5) 0.3610(3) 1.000 2 i ? d Uani 0.0503(12)
C36 C 0.0252(5) 0.1607(5) 0.4771(3) 1.000 2 i ? d Uani 0.0537(13)
C37 C 0.0203(5) 0.2047(5) 0.5398(4) 1.000 2 i ? d Uani 0.0564(14)
C38 C 0.0100(5) 0.2498(5) 0.6150(3) 1.000 2 i ? d Uani 0.0510(13)
C39 C 0.1081(5) 0.3321(5) 0.6591(3) 1.000 2 i ? d Uani 0.0470(12)
H39 H 0.1800 0.3586 0.6376 1.000 2 i ? calc Uiso 0.05600
C40 C -0.0956(5) 0.2130(6) 0.6480(4) 1.000 2 i ? d Uani 0.0635(16)
H40 H -0.1638 0.1577 0.6204 1.000 2 i ? calc Uiso 0.07600
C41 C -0.0987(6) 0.2581(7) 0.7209(4) 1.000 2 i ? d Uani 0.0726(19)
H41 H -0.1692 0.2333 0.7440 1.000 2 i ? calc Uiso 0.08700
C42 C 0.0004(6) 0.3394(6) 0.7603(4) 1.000 2 i ? d Uani 0.0621(15)
H42 H -0.0041 0.3717 0.8100 1.000 2 i ? calc Uiso 0.07400
F1 F 0.7266(17) 0.3407(12) 0.7483(6) 0.500 2 i ? d Uani 0.224(7)
O1 O 0.8317(13) 0.3482(15) 0.8778(10) 0.500 2 i ? d Uani 0.146(5)
S1 S 0.7357(5) 0.3880(5) 0.8914(3) 0.500 2 i ? d Uani 0.1079(16)
F2 F 0.6417(10) 0.4719(14) 0.7922(8) 0.500 2 i ? d Uani 0.158(5)
O2 O 0.6242(14) 0.3003(17) 0.8857(12) 0.500 2 i ? d Uani 0.185(7)
O3 O 0.782(2) 0.4912(16) 0.9444(10) 0.500 2 i ? d Uani 0.202(8)
F6 F 0.8458(10) 0.5289(11) 0.8018(7) 0.500 2 i ? d Uani 0.159(5)
C45 C 0.7375(10) 0.4415(10) 0.7963(8) 0.500 2 i ? d Uani 0.143(4)
S2 S -0.0210(6) 0.0336(5) 1.0017(3) 0.500 2 i ? d Uani 0.120(3)
O4 O 0.0637(17) 0.1263(14) 1.0519(12) 0.500 2 i ? d Uani 0.148(7)
O5 O -0.025(2) 0.0518(18) 0.9240(7) 0.500 2 i ? d Uani 0.171(8)
O6 O -0.1344(14) -0.0263(16) 1.0245(12) 0.500 2 i ? d Uani 0.169(7)
F7 F 0.1404(18) -0.0451(18) 0.9650(14) 0.500 2 i ? d Uani 0.207(7)
F8 F -0.029(2) -0.1763(14) 0.9500(12) 0.500 2 i ? d Uani 0.192(8)
F9 F 0.053(2) -0.1074(17) 1.0633(11) 0.500 2 i ? d Uani 0.176(6)
C43 C 0.0403(16) -0.0835(14) 0.9955(11) 0.500 2 i ? d Uani 0.160(5)
F3 F 0.5022(14) 0.3766(11) 0.4864(7) 0.500 2 i ? d Uani 0.128(4)
F4 F 0.3687(12) 0.2964(9) 0.5610(8) 0.500 2 i ? d Uani 0.133(4)
F5 F 0.5508(10) 0.4143(15) 0.6135(7) 0.500 2 i ? d Uani 0.145(4)
S6 S 0.4294(3) 0.5180(3) 0.5652(2) 0.500 2 i ? d Uani 0.0762(9)
O7 O 0.5361(12) 0.6151(12) 0.5694(10) 0.500 2 i ? d Uani 0.139(5)
O8 O 0.3473(13) 0.5037(14) 0.5022(7) 0.500 2 i ? d Uani 0.123(4)
O9 O 0.3708(7) 0.5022(7) 0.6326(4) 0.500 2 i ? d Uani 0.0555(18)
C46 C 0.4672(11) 0.3898(11) 0.5549(6) 0.500 2 i ? d Uani 0.100(3)
S3 S 0.6791(6) 0.4202(6) 0.8494(5) 0.500 2 i ? d Uani 0.143(2)
F10 F 0.6061(18) 0.2845(17) 0.9469(12) 0.500 2 i ? d Uani 0.287(9)
O10 O 0.5800(17) 0.4424(18) 0.8218(14) 0.500 2 i ? d Uani 0.211(7)
F11 F 0.7651(12) 0.441(2) 0.9834(7) 0.500 2 i ? d Uani 0.267(9)
O11 O 0.6910(17) 0.3074(12) 0.8254(11) 0.500 2 i ? d Uani 0.142(5)
F12 F 0.584(2) 0.465(2) 0.9653(12) 0.500 2 i ? d Uani 0.285(8)
O12 O 0.7859(15) 0.5324(16) 0.8589(15) 0.500 2 i ? d Uani 0.204(8)
C44 C 0.6550(14) 0.4047(15) 0.9457(10) 0.500 2 i ? d Uani 0.215(6)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 H1A . . 0.9700 no
C1 H1B . . 0.9700 no
C1 H1C . . 0.9700 no
C1 C2 . . 1.486(12) no
N1 Pd1 . . 2.041(5) no
N1 C2 . . 1.353(9) no
N1 C6 . . 1.345(8) no
Pd1 N2 . . 2.018(5) no
Pd1 N4 . 2_666 2.032(5) no
Pd1 N5 . 2_666 2.043(5) no
C2 C3 . . 1.355(11) no
N2 C23 . . 1.336(8) no
N2 C27 . . 1.351(7) no
C3 H3 . . 0.9400 no
C3 C4 . . 1.375(13) no
N3 H3A . . 0.8700 no
N3 H3B . . 0.8700 no
N3 C35 . . 1.370(7) no
C4 H4 . . 0.9400 no
C4 C5 . . 1.378(11) no
N4 C39 . . 1.340(7) no
N4 C42 . . 1.333(8) no
C5 C6 . . 1.370(8) no
C5 C7 . . 1.438(10) no
N5 C18 . . 1.340(8) no
N5 C21 . . 1.352(7) no
C6 H6 . . 0.9400 no
C7 C8 . . 1.213(9) no
C8 C9 . . 1.408(9) no
C9 C10 . . 1.403(8) no
C9 C14 . . 1.402(9) no
C10 H10 . . 0.9400 no
C10 C11 . . 1.364(9) no
C11 H11 . . 0.9400 no
C11 C12 . . 1.379(9) no
C12 H12 . . 0.9400 no
C12 C13 . . 1.398(8) no
C13 C14 . . 1.394(9) no
C13 C15 . . 1.416(10) no
C14 H14 . . 0.9400 no
C15 C16 . . 1.206(10) no
C16 C17 . . 1.418(10) no
C17 C18 . . 1.387(9) no
C17 C19 . . 1.398(10) no
C18 H18 . . 0.9400 no
C19 H19 . . 0.9400 no
C19 C20 . . 1.367(11) no
C20 H20 . . 0.9400 no
C20 C21 . . 1.362(9) no
C21 C22 . . 1.503(10) no
C22 H22A . . 0.9700 no
C22 H22B . . 0.9700 no
C22 H22C . . 0.9700 no
C23 H23 . . 0.9400 no
C23 C24 . . 1.37(1) no
C24 H24 . . 0.9400 no
C24 C25 . . 1.374(11) no
C25 H25 . . 0.9400 no
C25 C26 . . 1.382(10) no
C26 C27 . . 1.377(8) no
C26 C28 . . 1.439(9) no
C27 H27 . . 0.9400 no
C28 C29 . . 1.190(9) no
C29 C30 . . 1.434(8) no
C30 C31 . . 1.383(8) no
C30 C35 . . 1.389(8) no
C31 H31 . . 0.9400 no
C31 C32 . . 1.385(8) no
C32 H32 . . 0.9400 no
C32 C33 . . 1.375(8) no
C33 H33 . . 0.9400 no
C33 C34 . . 1.403(8) no
C34 C35 . . 1.401(8) no
C34 C36 . . 1.438(8) no
C36 C37 . . 1.199(8) no
C37 C38 . . 1.420(8) no
C38 C39 . . 1.397(8) no
C38 C40 . . 1.393(9) no
C39 H39 . . 0.9400 no
C40 H40 . . 0.9400 no
C40 C41 . . 1.362(10) no
C41 H41 . . 0.9400 no
C41 C42 . . 1.365(9) no
C42 H42 . . 0.9400 no
F1 C45 . . 1.377(7) no
O1 S1 . . 1.448(11) no
S1 O2 . . 1.396(12) no
S1 O3 . . 1.405(12) no
S1 C45 . . 1.906(14) no
F2 C45 . . 1.359(7) no
F6 C45 . . 1.368(7) no
S2 O4 . . 1.418(12) no
S2 O5 . . 1.444(12) no
S2 O6 . . 1.425(11) no
S2 C43 . . 1.845(16) no
F7 C43 . . 1.315(13) no
F8 C43 . . 1.307(13) no
F9 C43 . . 1.306(13) no
F3 C46 . . 1.329(11) no
F4 C46 . . 1.356(11) no
F5 C46 . . 1.366(11) no
S6 O7 . . 1.413(10) no
S6 O8 . . 1.438(9) no
S6 O9 . . 1.431(7) no
S6 C46 . . 1.789(13) no
S3 O10 . . 1.425(12) no
S3 O11 . . 1.461(11) no
S3 O12 . . 1.510(12) no
S3 C44 . . 1.787(17) no
F10 C44 . . 1.387(13) no
F11 C44 . . 1.381(13) no
F12 C44 . . 1.361(13) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H1A C1 H1B . . . 109.50 no
H1A C1 H1C . . . 109.50 no
H1B C1 H1C . . . 109.50 no
C2 C1 H1A . . . 109.50 no
C2 C1 H1B . . . 109.50 no
C2 C1 H1C . . . 109.50 no
C2 N1 Pd1 . . . 123.0(5) no
C6 N1 Pd1 . . . 117.2(4) no
C6 N1 C2 . . . 119.8(5) no
N1 Pd1 N5 . . 2_666 178.99(17) no
N2 Pd1 N1 . . . 90.0(2) no
N2 Pd1 N4 . . 2_666 176.99(17) no
N2 Pd1 N5 . . 2_666 90.35(18) no
N4 Pd1 N1 2_666 . . 90.9(2) no
N4 Pd1 N5 2_666 . 2_666 88.73(18) no
N1 C2 C1 . . . 119.4(7) no
N1 C2 C3 . . . 119.4(7) no
C3 C2 C1 . . . 121.2(8) no
C23 N2 Pd1 . . . 122.1(4) no
C23 N2 C27 . . . 119.3(5) no
C27 N2 Pd1 . . . 118.6(4) no
C2 C3 H3 . . . 119.20 no
C2 C3 C4 . . . 121.7(8) no
C4 C3 H3 . . . 119.20 no
H3A N3 H3B . . . 120.00 no
C35 N3 H3A . . . 120.00 no
C35 N3 H3B . . . 120.00 no
C3 C4 H4 . . . 120.80 no
C3 C4 C5 . . . 118.5(7) no
C5 C4 H4 . . . 120.80 no
C39 N4 Pd1 . . 2_666 118.1(4) no
C42 N4 Pd1 . . 2_666 123.2(4) no
C42 N4 C39 . . . 118.6(5) no
C4 C5 C7 . . . 120.5(6) no
C6 C5 C4 . . . 118.5(7) no
C6 C5 C7 . . . 121.0(6) no
C18 N5 Pd1 . . 2_666 118.2(4) no
C18 N5 C21 . . . 119.9(5) no
C21 N5 Pd1 . . 2_666 121.8(4) no
N1 C6 C5 . . . 122.1(6) no
N1 C6 H6 . . . 119.00 no
C5 C6 H6 . . . 119.00 no
C8 C7 C5 . . . 178.7(7) no
C7 C8 C9 . . . 179.7(7) no
C10 C9 C8 . . . 120.8(6) no
C14 C9 C8 . . . 120.5(5) no
C14 C9 C10 . . . 118.7(6) no
C9 C10 H10 . . . 119.60 no
C11 C10 C9 . . . 120.7(6) no
C11 C10 H10 . . . 119.60 no
C10 C11 H11 . . . 119.60 no
C10 C11 C12 . . . 120.8(5) no
C12 C11 H11 . . . 119.60 no
C11 C12 H12 . . . 119.90 no
C11 C12 C13 . . . 120.2(6) no
C13 C12 H12 . . . 119.90 no
C12 C13 C15 . . . 119.8(6) no
C14 C13 C12 . . . 119.3(6) no
C14 C13 C15 . . . 120.8(5) no
C9 C14 H14 . . . 119.80 no
C13 C14 C9 . . . 120.3(5) no
C13 C14 H14 . . . 119.80 no
C16 C15 C13 . . . 176.6(8) no
C15 C16 C17 . . . 177.2(7) no
C18 C17 C16 . . . 122.2(6) no
C18 C17 C19 . . . 117.1(6) no
C19 C17 C16 . . . 120.8(6) no
N5 C18 C17 . . . 122.3(5) no
N5 C18 H18 . . . 118.90 no
C17 C18 H18 . . . 118.90 no
C17 C19 H19 . . . 120.10 no
C20 C19 C17 . . . 119.8(6) no
C20 C19 H19 . . . 120.10 no
C19 C20 H20 . . . 119.80 no
C21 C20 C19 . . . 120.5(6) no
C21 C20 H20 . . . 119.80 no
N5 C21 C20 . . . 120.5(6) no
N5 C21 C22 . . . 118.9(5) no
C20 C21 C22 . . . 120.6(6) no
C21 C22 H22A . . . 109.50 no
C21 C22 H22B . . . 109.50 no
C21 C22 H22C . . . 109.50 no
H22A C22 H22B . . . 109.50 no
H22A C22 H22C . . . 109.50 no
H22B C22 H22C . . . 109.50 no
N2 C23 H23 . . . 119.50 no
N2 C23 C24 . . . 120.9(6) no
C24 C23 H23 . . . 119.50 no
C23 C24 H24 . . . 119.90 no
C23 C24 C25 . . . 120.2(7) no
C25 C24 H24 . . . 119.90 no
C24 C25 H25 . . . 120.30 no
C24 C25 C26 . . . 119.3(7) no
C26 C25 H25 . . . 120.30 no
C25 C26 C28 . . . 122.4(6) no
C27 C26 C25 . . . 118.0(6) no
C27 C26 C28 . . . 119.6(6) no
N2 C27 C26 . . . 122.2(6) no
N2 C27 H27 . . . 118.90 no
C26 C27 H27 . . . 118.90 no
C29 C28 C26 . . . 176.3(7) no
C28 C29 C30 . . . 179.6(7) no
C31 C30 C29 . . . 120.0(5) no
C31 C30 C35 . . . 121.0(5) no
C35 C30 C29 . . . 119.0(5) no
C30 C31 H31 . . . 119.80 no
C30 C31 C32 . . . 120.5(5) no
C32 C31 H31 . . . 119.80 no
C31 C32 H32 . . . 120.20 no
C33 C32 C31 . . . 119.5(5) no
C33 C32 H32 . . . 120.20 no
C32 C33 H33 . . . 119.80 no
C32 C33 C34 . . . 120.5(5) no
C34 C33 H33 . . . 119.80 no
C33 C34 C36 . . . 119.9(5) no
C35 C34 C33 . . . 120.0(5) no
C35 C34 C36 . . . 120.0(5) no
N3 C35 C30 . . . 120.6(6) no
N3 C35 C34 . . . 120.9(6) no
C30 C35 C34 . . . 118.5(5) no
C37 C36 C34 . . . 178.9(7) no
C36 C37 C38 . . . 176.5(7) no
C39 C38 C37 . . . 120.2(5) no
C40 C38 C37 . . . 122.2(5) no
C40 C38 C39 . . . 117.6(5) no
N4 C39 C38 . . . 122.3(5) no
N4 C39 H39 . . . 118.90 no
C38 C39 H39 . . . 118.90 no
C38 C40 H40 . . . 120.50 no
C41 C40 C38 . . . 119.1(6) no
C41 C40 H40 . . . 120.50 no
C40 C41 H41 . . . 119.90 no
C40 C41 C42 . . . 120.1(6) no
C42 C41 H41 . . . 119.90 no
N4 C42 C41 . . . 122.2(6) no
N4 C42 H42 . . . 118.90 no
C41 C42 H42 . . . 118.90 no
O1 S1 C45 . . . 93.5(7) no
O2 S1 O1 . . . 116.1(12) no
O2 S1 O3 . . . 127.9(13) no
O2 S1 C45 . . . 101.9(10) no
O3 S1 O1 . . . 105.9(13) no
O3 S1 C45 . . . 104.9(10) no
F1 C45 S1 . . . 100.7(8) no
F2 C45 F1 . . . 113.9(8) no
F2 C45 S1 . . . 104.2(8) no
F2 C45 F6 . . . 118.1(9) no
F6 C45 F1 . . . 114.4(8) no
F6 C45 S1 . . . 102.3(8) no
O4 S2 O5 . . . 115.5(12) no
O4 S2 O6 . . . 120.3(12) no
O4 S2 C43 . . . 102.6(10) no
O5 S2 C43 . . . 100.8(10) no
O6 S2 O5 . . . 112.5(13) no
O6 S2 C43 . . . 101.1(10) no
F7 C43 S2 . . . 107.7(14) no
F8 C43 S2 . . . 109.8(14) no
F8 C43 F7 . . . 107.1(16) no
F9 C43 S2 . . . 108.1(13) no
F9 C43 F7 . . . 112.6(17) no
F9 C43 F8 . . . 111.5(17) no
O7 S6 O8 . . . 115.3(10) no
O7 S6 O9 . . . 117.2(9) no
O7 S6 C46 . . . 106.1(9) no
O8 S6 C46 . . . 106.9(7) no
O9 S6 O8 . . . 110.3(8) no
O9 S6 C46 . . . 99.2(5) no
F3 C46 F4 . . . 109.3(12) no
F3 C46 F5 . . . 115.8(12) no
F3 C46 S6 . . . 107.7(9) no
F4 C46 F5 . . . 113.0(12) no
F4 C46 S6 . . . 107.4(9) no
F5 C46 S6 . . . 103.0(9) no
O10 S3 O11 . . . 120.5(12) no
O10 S3 O12 . . . 109.4(13) no
O10 S3 C44 . . . 103.8(12) no
O11 S3 O12 . . . 119.7(12) no
O11 S3 C44 . . . 98.3(9) no
O12 S3 C44 . . . 100.8(10) no
F10 C44 S3 . . . 105.6(11) no
F11 C44 S3 . . . 105.6(10) no
F11 C44 F10 . . . 105.0(16) no
F12 C44 S3 . . . 105.5(11) no
F12 C44 F10 . . . 114.8(16) no
F12 C44 F11 . . . 119.2(17) no

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C2 C3 C4 . . . . -175.2(11) no
N1 C2 C3 C4 . . . . 5.3(17) no
Pd1 N1 C2 C1 . . . . -4.0(12) no
Pd1 N1 C2 C3 . . . . 175.5(8) no
Pd1 N1 C6 C5 . . . . -179.0(5) no
Pd1 N2 C23 C24 . . . . -179.8(7) no
Pd1 N2 C27 C26 . . . . 179.3(5) no
Pd1 N4 C39 C38 2_666 . . . 176.2(4) no
Pd1 N4 C42 C41 2_666 . . . -175.3(6) no
Pd1 N5 C18 C17 2_666 . . . -175.7(4) no
Pd1 N5 C21 C20 2_666 . . . 176.0(5) no
Pd1 N5 C21 C22 2_666 . . . -2.3(8) no
C2 N1 C6 C5 . . . . 0.1(10) no
C2 C3 C4 C5 . . . . -3.5(17) no
N2 C23 C24 C25 . . . . 0.0(15) no
C3 C4 C5 C6 . . . . 0.1(13) no
C3 C4 C5 C7 . . . . 178.5(9) no
C4 C5 C6 N1 . . . . 1.6(10) no
C6 N1 C2 C1 . . . . 176.9(9) no
C6 N1 C2 C3 . . . . -3.5(13) no
C7 C5 C6 N1 . . . . -176.8(6) no
C8 C9 C10 C11 . . . . -178.1(6) no
C8 C9 C14 C13 . . . . 178.0(5) no
C9 C10 C11 C12 . . . . 0.3(9) no
C10 C9 C14 C13 . . . . -0.2(8) no
C10 C11 C12 C13 . . . . -0.6(9) no
C11 C12 C13 C14 . . . . 0.4(9) no
C11 C12 C13 C15 . . . . 177.5(6) no
C12 C13 C14 C9 . . . . 0.0(8) no
C14 C9 C10 C11 . . . . 0.1(8) no
C15 C13 C14 C9 . . . . -177.0(5) no
C16 C17 C18 N5 . . . . 179.0(6) no
C16 C17 C19 C20 . . . . -178.6(6) no
C17 C19 C20 C21 . . . . -2.(1) no
C18 N5 C21 C20 . . . . -0.6(9) no
C18 N5 C21 C22 . . . . -178.9(6) no
C18 C17 C19 C20 . . . . 2.3(9) no
C19 C17 C18 N5 . . . . -1.9(9) no
C19 C20 C21 N5 . . . . 1.1(10) no
C19 C20 C21 C22 . . . . 179.3(7) no
C21 N5 C18 C17 . . . . 1.1(8) no
C23 N2 C27 C26 . . . . -1.4(9) no
C23 C24 C25 C26 . . . . -0.4(16) no
C24 C25 C26 C27 . . . . 0.0(13) no
C24 C25 C26 C28 . . . . -179.7(9) no
C25 C26 C27 N2 . . . . 0.9(10) no
C27 N2 C23 C24 . . . . 0.9(12) no
C28 C26 C27 N2 . . . . -179.4(6) no
C29 C30 C31 C32 . . . . 179.9(5) no
C29 C30 C35 N3 . . . . -0.2(8) no
C29 C30 C35 C34 . . . . 179.7(5) no
C30 C31 C32 C33 . . . . 1.0(8) no
C31 C30 C35 N3 . . . . -179.4(5) no
C31 C30 C35 C34 . . . . 0.5(8) no
C31 C32 C33 C34 . . . . -0.8(8) no
C32 C33 C34 C35 . . . . 0.4(8) no
C32 C33 C34 C36 . . . . 178.9(5) no
C33 C34 C35 N3 . . . . 179.7(5) no
C33 C34 C35 C30 . . . . -0.3(8) no
C35 C30 C31 C32 . . . . -0.9(8) no
C36 C34 C35 N3 . . . . 1.2(8) no
C36 C34 C35 C30 . . . . -178.7(5) no
C37 C38 C39 N4 . . . . -178.0(5) no
C37 C38 C40 C41 . . . . 178.7(6) no
C38 C40 C41 C42 . . . . 0.8(11) no
C39 N4 C42 C41 . . . . 2.9(10) no
C39 C38 C40 C41 . . . . 0.0(9) no
C40 C38 C39 N4 . . . . 0.7(8) no
C40 C41 C42 N4 . . . . -2.3(12) no
C42 N4 C39 C38 . . . . -2.1(8) no
O4 S2 C43 F7 . . . . -63.5(18) no
O4 S2 C43 F8 . . . . -179.7(18) no
O4 S2 C43 F9 . . . . 58.5(18) no
O5 S2 C43 F7 . . . . 55.9(18) no
O5 S2 C43 F8 . . . . -60.3(16) no
O5 S2 C43 F9 . . . . 177.9(18) no
O6 S2 C43 F7 . . . . 171.7(18) no
O6 S2 C43 F8 . . . . 55.5(17) no
O6 S2 C43 F9 . . . . -66.3(17) no
O7 S6 C46 F3 . . . . -70.5(14) no
O7 S6 C46 F4 . . . . 171.9(12) no
O7 S6 C46 F5 . . . . 52.4(11) no
O8 S6 C46 F3 . . . . 53.0(13) no
O8 S6 C46 F4 . . . . -64.6(12) no
O8 S6 C46 F5 . . . . 175.9(10) no
O9 S6 C46 F3 . . . . 167.6(10) no
O9 S6 C46 F4 . . . . 50.(1) no
O9 S6 C46 F5 . . . . -69.5(9) no
O10 S3 C44 F10 . . . . 97.9(14) no
O10 S3 C44 F11 . . . . -151.2(15) no
O10 S3 C44 F12 . . . . -24.1(17) no
O11 S3 C44 F10 . . . . -26.4(14) no
O11 S3 C44 F11 . . . . 84.5(15) no
O11 S3 C44 F12 . . . . -148.4(16) no
O12 S3 C44 F10 . . . . -148.9(14) no
O12 S3 C44 F11 . . . . -38.0(17) no
O12 S3 C44 F12 . . . . 89.1(16) no
####################################################################### 
# 
# 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_231124tym_nh2_h2po4
_database_code_depnum_ccdc_archive 'CCDC 2382627'
loop_
_audit_author_name
_audit_author_address
'xuebing Len'
;Shanghai institute of Organic Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84 H58 N10 Pd2, 2(H1.963 O3.963 P), 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C90 H65.94 F6 N12 O13.94 P2 Pd2 S2'
_chemical_formula_weight         1991.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9037(8)
_cell_length_b                   12.4048(9)
_cell_length_c                   20.3739(14)
_cell_angle_alpha                92.620(3)
_cell_angle_beta                 94.296(3)
_cell_angle_gamma                111.155(2)
_cell_volume                     2789.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      54.99
_cell_measurement_theta_min      3.80
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    2.536
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5099
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1119 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.6791.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1009
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43951
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.969
_diffrn_reflns_theta_min         3.964
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9682
_reflns_number_total             10532
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.972
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         10532
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.062
_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)+(0.1219P)²+7.4432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2030
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1A-F3 = C1A-F4 = C1A-F5
 1.33 with sigma of 0.02
 C1A-S6
 1.82 with sigma of 0.02
 S6-O7 = S6-O8 = S6-O9
 1.44 with sigma of 0.02
 C1A-O7
 2.58 with sigma of 0.04
 C1A-O8
 2.56 with sigma of 0.04
 C1A-O9
 2.57 with sigma of 0.04
 C1A-F3 \\sim C1A-F4 \\sim C1A-F5
 with sigma of 0.02
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.04
 S6-F3 \\sim S6-F4 \\sim S6-F5
 with sigma of 0.04
 S6-O7 \\sim S6-O8 \\sim S6-O9
 with sigma of 0.02
 O7-O8 \\sim O8-O9 \\sim O7-O9
 with sigma of 0.04
 C1A-O7 \\sim C1A-O8 \\sim C1A-O9
 with sigma of 0.04
 P1-O01C \\sim P1-O01D
 with sigma of 0.02
 P1-O01L \\sim P1-O01M
 with sigma of 0.02
 P1-O013 \\sim P1-O0
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C44 \\sim N45 \\sim C43: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C1A \\sim F3 \\sim F4 \\sim F5 \\sim S6 \\sim O7 \\sim O8 \\sim O9: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1A \\sim F3 \\sim F4 \\sim F5 \\sim S6 \\sim O7 \\sim O9 \\sim O8: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
P1 \\sim O01C \\sim O01L \\sim O004 \\sim O013 \\sim O0 \\sim O01D \\sim O01M:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(N45) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, : with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1A, F3, F4, F5, S6, O7, O8, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O01M)=Sof(H01M)=1-FVAR(1)
 Fixed Sof: O01C(0.5) O01L(0.5) H01L(0.5) O013(0.5) H013(0.5) O0(0.5) H0(0.5)
 O01D(0.5)
6.a Me refined with riding coordinates:
 C43(H43A,H43B,H43C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C14(H14), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C27(H27), C31(H31), C32(H32),
  C33(H33), C39(H39), C40(H40), C41(H41), C42(H42)
6.c Tetrahedral OH refined with riding coordinates:
 O01L(H01L), O013(H013), O0(H0), O01M(H01M)
6.d X=CH2 refined with riding coordinates:
 N5(H5A,H5B)
6.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.65501(3) 0.81912(3) 0.75870(2) 0.03449(14) Uani 1 1 d . . . . .
N5 N 0.6754(4) 0.7526(3) 0.4004(2) 0.0426(9) Uani 1 1 d . . . . .
H5A H 0.628133 0.687993 0.377657 0.051 Uiso 1 1 calc R U . . .
H5B H 0.665514 0.765113 0.442016 0.051 Uiso 1 1 calc R U . . .
N1 N 0.4995(4) 0.8522(4) 0.7435(2) 0.0435(9) Uani 1 1 d . . . . .
N2 N 0.7395(3) 0.9534(3) 0.70351(19) 0.0364(8) Uani 1 1 d . . . . .
N3 N 0.1917(3) 0.2165(3) 0.22801(19) 0.0348(8) Uani 1 1 d . . . . .
N4 N 0.4349(4) 0.3191(4) 0.19080(19) 0.0419(9) Uani 1 1 d . . . . .
C1 C 0.5472(7) 0.9723(8) 0.8470(4) 0.082(2) Uani 1 1 d . . . . .
H1A H 0.557455 0.910852 0.872543 0.123 Uiso 1 1 calc R U . . .
H1B H 0.509697 1.016043 0.873027 0.123 Uiso 1 1 calc R U . . .
H1C H 0.626490 1.024596 0.836288 0.123 Uiso 1 1 calc R U . . .
C2 C 0.4686(5) 0.9198(6) 0.7850(3) 0.0579(15) Uani 1 1 d . . . . .
C3 C 0.3618(7) 0.9406(7) 0.7704(3) 0.075(2) Uani 1 1 d . . . . .
H3 H 0.340467 0.989706 0.800052 0.090 Uiso 1 1 calc R U . . .
C4 C 0.2885(6) 0.8915(7) 0.7145(3) 0.0685(18) Uani 1 1 d . . . . .
H4 H 0.215676 0.905406 0.705047 0.082 Uiso 1 1 calc R U . . .
C5 C 0.3214(5) 0.8199(5) 0.6706(3) 0.0475(11) Uani 1 1 d . . . . .
C6 C 0.4273(4) 0.8032(4) 0.6869(2) 0.0422(10) Uani 1 1 d . . . . .
H6 H 0.451214 0.755516 0.657606 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2445(5) 0.7665(5) 0.6112(3) 0.0483(12) Uani 1 1 d . . . . .
C8 C 0.1759(5) 0.7217(4) 0.5627(3) 0.0453(11) Uani 1 1 d . . . . .
C9 C 0.0903(4) 0.6705(4) 0.5059(2) 0.0387(10) Uani 1 1 d . . . . .
C10 C -0.0215(4) 0.6828(4) 0.5020(3) 0.0427(11) Uani 1 1 d . . . . .
H10 H -0.039575 0.726797 0.536215 0.051 Uiso 1 1 calc R U . . .
C11 C -0.1066(5) 0.6318(4) 0.4489(3) 0.0473(12) Uani 1 1 d . . . . .
H11 H -0.182640 0.640784 0.446722 0.057 Uiso 1 1 calc R U . . .
C12 C -0.0810(4) 0.5671(4) 0.3985(3) 0.0459(11) Uani 1 1 d . . . . .
H12 H -0.138842 0.533617 0.361512 0.055 Uiso 1 1 calc R U . . .
C13 C 0.0291(4) 0.5516(4) 0.4023(3) 0.0413(10) Uani 1 1 d . . . . .
C14 C 0.1166(4) 0.6039(4) 0.4561(3) 0.0422(11) Uani 1 1 d . . . . .
H14 H 0.192348 0.594197 0.458647 0.051 Uiso 1 1 calc R U . . .
C15 C 0.0518(5) 0.4779(4) 0.3526(3) 0.0473(12) Uani 1 1 d . . . . .
C16 C 0.0651(5) 0.4111(5) 0.3121(3) 0.0473(12) Uani 1 1 d . . . . .
C17 C 0.0746(5) 0.3263(4) 0.2650(3) 0.0439(11) Uani 1 1 d . . . . .
C18 C 0.1762(4) 0.2968(4) 0.2689(2) 0.0408(10) Uani 1 1 d . . . . .
H18 H 0.239147 0.335901 0.302702 0.049 Uiso 1 1 calc R U . . .
C19 C -0.0159(5) 0.2703(5) 0.2141(3) 0.0568(14) Uani 1 1 d . . . . .
H19 H -0.086676 0.288893 0.208764 0.068 Uiso 1 1 calc R U . . .
C20 C -0.0014(5) 0.1880(5) 0.1717(3) 0.0546(13) Uani 1 1 d . . . . .
H20 H -0.063439 0.149417 0.137308 0.065 Uiso 1 1 calc R U . . .
C21 C 0.1001(4) 0.1601(4) 0.1778(2) 0.0436(11) Uani 1 1 d . . . . .
C22 C 0.1121(6) 0.0681(6) 0.1337(3) 0.0613(15) Uani 1 1 d . . . . .
H22A H 0.145466 0.100918 0.093376 0.092 Uiso 1 1 calc R U . . .
H22B H 0.032378 0.007084 0.122174 0.092 Uiso 1 1 calc R U . . .
H22C H 0.166492 0.035102 0.156171 0.092 Uiso 1 1 calc R U . . .
C23 C 0.7898(5) 1.0640(4) 0.7289(3) 0.0495(12) Uani 1 1 d . . . . .
H23 H 0.785586 1.081383 0.774356 0.059 Uiso 1 1 calc R U . . .
C24 C 0.8475(7) 1.1531(5) 0.6907(3) 0.0618(16) Uani 1 1 d . . . . .
H24 H 0.880972 1.230713 0.709756 0.074 Uiso 1 1 calc R U . . .
C25 C 0.8563(6) 1.1293(4) 0.6251(3) 0.0516(13) Uani 1 1 d . . . . .
H25 H 0.897028 1.189743 0.598562 0.062 Uiso 1 1 calc R U . . .
C26 C 0.8038(4) 1.0136(4) 0.5981(2) 0.0392(10) Uani 1 1 d . . . . .
C27 C 0.7461(4) 0.9285(4) 0.6394(2) 0.0368(9) Uani 1 1 d . . . . .
H27 H 0.710317 0.850171 0.621617 0.044 Uiso 1 1 calc R U . . .
C28 C 0.8134(4) 0.9828(4) 0.5306(2) 0.0393(10) Uani 1 1 d . . . . .
C29 C 0.8255(4) 0.9616(4) 0.4742(2) 0.0383(10) Uani 1 1 d . . . . .
C30 C 0.8403(4) 0.9376(4) 0.4068(2) 0.0352(9) Uani 1 1 d . . . . .
C31 C 0.9311(4) 1.0187(4) 0.3756(2) 0.0392(10) Uani 1 1 d . . . . .
H31 H 0.983065 1.088031 0.400098 0.047 Uiso 1 1 calc R U . . .
C32 C 0.9468(4) 1.0004(4) 0.3105(2) 0.0416(10) Uani 1 1 d . . . . .
H32 H 1.008647 1.056844 0.290217 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8711(4) 0.8980(4) 0.2742(2) 0.0396(10) Uani 1 1 d . . . . .
H33 H 0.881193 0.885034 0.229041 0.047 Uiso 1 1 calc R U . . .
C34 C 0.7813(4) 0.8152(4) 0.3041(2) 0.0372(9) Uani 1 1 d . . . . .
C35 C 0.7637(4) 0.8333(4) 0.3710(2) 0.0341(9) Uani 1 1 d . . . . .
C36 C 0.7052(4) 0.7096(4) 0.2668(2) 0.0430(11) Uani 1 1 d . . . . .
C37 C 0.6429(5) 0.6216(5) 0.2360(3) 0.0489(12) Uani 1 1 d . . . . .
C38 C 0.5694(5) 0.5175(5) 0.1962(3) 0.0538(14) Uani 1 1 d . . . . .
C39 C 0.5041(4) 0.4186(4) 0.2259(2) 0.0407(10) Uani 1 1 d . . . . .
H39 H 0.508413 0.421295 0.272768 0.049 Uiso 1 1 calc R U . . .
C40 C 0.5622(8) 0.5108(6) 0.1278(3) 0.088(3) Uani 1 1 d . . . . .
H40 H 0.606363 0.576302 0.105609 0.106 Uiso 1 1 calc R U . . .
C41 C 0.4910(8) 0.4091(7) 0.0923(3) 0.092(3) Uani 1 1 d . . . . .
H41 H 0.483704 0.404591 0.045385 0.111 Uiso 1 1 calc R U . . .
C42 C 0.4307(6) 0.3141(5) 0.1249(3) 0.0655(18) Uani 1 1 d . . . . .
H42 H 0.384784 0.242946 0.100094 0.079 Uiso 1 1 calc R U . . .
P1 P 0.44520(12) 0.40431(11) 0.42088(6) 0.0423(3) Uani 1 1 d D U . . .
O01C O 0.5638(7) 0.5025(6) 0.4170(3) 0.0502(17) Uani 0.5 1 d D U P A 1
O01L O 0.3472(8) 0.4675(8) 0.4292(5) 0.067(2) Uani 0.5 1 d D U P A 1
H01L H 0.345578 0.506364 0.396688 0.100 Uiso 0.5 1 calc R U P A 1
O004 O 0.4072(3) 0.3301(3) 0.35793(17) 0.0468(8) Uani 1 1 d . U . . .
O013 O 0.3766(8) 0.3599(8) 0.4781(4) 0.051(2) Uani 0.5 1 d D U P A 2
H013 H 0.405158 0.408052 0.511057 0.076 Uiso 0.5 1 calc R U P A 2
C1A C 0.8020(10) 0.8019(9) 0.0492(5) 0.147(3) Uani 1 1 d D U . . .
F3 F 0.7526(10) 0.7105(9) 0.0085(5) 0.218(4) Uani 1 1 d D U . . .
F4 F 0.9066(9) 0.8693(10) 0.0279(5) 0.213(4) Uani 1 1 d D U . . .
F5 F 0.8248(10) 0.7751(10) 0.1082(4) 0.209(4) Uani 1 1 d D U . . .
S6 S 0.7048(3) 0.8693(2) 0.05564(11) 0.1097(9) Uani 1 1 d D U . . .
O7 O 0.5921(8) 0.7897(9) 0.0761(5) 0.176(4) Uani 1 1 d D U . . .
O8 O 0.6915(9) 0.9074(7) -0.0117(3) 0.147(3) Uani 1 1 d D U . . .
O9 O 0.7587(9) 0.9685(8) 0.1013(4) 0.170(4) Uani 1 1 d D U . . .
O0 O 0.4400(11) 0.3394(9) 0.4809(4) 0.070(3) Uani 0.5 1 d D U P A 1
H0 H 0.462579 0.386349 0.514584 0.105 Uiso 0.5 1 calc R U P A 1
O01D O 0.4583(10) 0.5306(7) 0.4113(4) 0.070(2) Uani 0.5 1 d D U P A 2
O01M O 0.5869(8) 0.4202(9) 0.4397(5) 0.065(3) Uani 0.463(15) 1 d D U P A 2
H01M H 0.613404 0.461821 0.475273 0.098 Uiso 0.463(15) 1 calc R U P A 2
N45 N 0.2729(19) 0.7059(19) 0.8626(12) 0.251(8) Uani 1 1 d . U . . .
C44 C 0.292(3) 0.753(3) 0.9186(16) 0.247(9) Uani 1 1 d . U . . .
C43 C 0.346(2) 0.837(2) 0.9828(13) 0.268(10) Uani 1 1 d . U . . .
H43A H 0.295587 0.806871 1.018780 0.401 Uiso 1 1 calc R U . . .
H43B H 0.428514 0.841040 0.995261 0.401 Uiso 1 1 calc R U . . .
H43C H 0.346514 0.913906 0.974347 0.401 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.041(4) . ?
Pd1 N2 2.045(4) . ?
Pd1 N3 2.029(4) 2_666 ?
Pd1 N4 2.037(4) 2_666 ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C35 1.362(6) . ?
N1 C2 1.326(7) . ?
N1 C6 1.359(6) . ?
N2 C23 1.343(6) . ?
N2 C27 1.343(6) . ?
N3 C18 1.341(6) . ?
N3 C21 1.394(6) . ?
N4 C39 1.346(6) . ?
N4 C42 1.338(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.484(9) . ?
C2 C3 1.400(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.354(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.405(8) . ?
C5 C6 1.370(7) . ?
C5 C7 1.437(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.206(8) . ?
C8 C9 1.438(7) . ?
C9 C10 1.390(7) . ?
C9 C14 1.403(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(7) . ?
C13 C14 1.408(7) . ?
C13 C15 1.438(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.202(8) . ?
C16 C17 1.431(8) . ?
C17 C18 1.383(7) . ?
C17 C19 1.395(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.373(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(8) . ?
C21 C22 1.474(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.382(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.408(7) . ?
C26 C27 1.392(6) . ?
C26 C28 1.435(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.197(7) . ?
C29 C30 1.429(7) . ?
C30 C31 1.399(6) . ?
C30 C35 1.414(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(6) . ?
C34 C35 1.414(7) . ?
C34 C36 1.437(7) . ?
C36 C37 1.191(7) . ?
C37 C38 1.440(7) . ?
C38 C39 1.388(7) . ?
C38 C40 1.385(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.374(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.370(9) . ?
C42 H42 0.9500 . ?
P1 O01C 1.506(6) . ?
P1 O01L 1.638(8) . ?
P1 O004 1.484(4) . ?
P1 O013 1.486(7) . ?
P1 O0 1.487(8) . ?
P1 O01D 1.540(8) . ?
P1 O01M 1.639(9) . ?
O01L H01L 0.8400 . ?
O013 H013 0.8400 . ?
C1A F3 1.296(10) . ?
C1A F4 1.342(10) . ?
C1A F5 1.295(10) . ?
C1A S6 1.664(12) . ?
S6 O7 1.454(7) . ?
S6 O8 1.487(7) . ?
S6 O9 1.425(6) . ?
O0 H0 0.8400 . ?
O01M H01M 0.8400 . ?
N45 C44 1.22(3) . ?
C44 C43 1.57(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N2 89.40(16) . . ?
N3 Pd1 N1 178.68(15) 2_666 . ?
N3 Pd1 N2 90.70(15) 2_666 . ?
N3 Pd1 N4 90.49(16) 2_666 2_666 ?
N4 Pd1 N1 89.35(17) 2_666 . ?
N4 Pd1 N2 176.93(14) 2_666 . ?
H5A N5 H5B 120.0 . . ?
C35 N5 H5A 120.0 . . ?
C35 N5 H5B 120.0 . . ?
C2 N1 Pd1 123.2(4) . . ?
C2 N1 C6 119.9(5) . . ?
C6 N1 Pd1 116.9(3) . . ?
C23 N2 Pd1 122.8(3) . . ?
C27 N2 Pd1 117.9(3) . . ?
C27 N2 C23 119.2(4) . . ?
C18 N3 Pd1 119.6(3) . 2_666 ?
C18 N3 C21 117.9(4) . . ?
C21 N3 Pd1 122.5(3) . 2_666 ?
C39 N4 Pd1 117.9(3) . 2_666 ?
C42 N4 Pd1 123.0(3) . 2_666 ?
C42 N4 C39 119.1(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.7(5) . . ?
N1 C2 C3 119.8(5) . . ?
C3 C2 C1 120.4(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(6) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C7 120.0(5) . . ?
C6 C5 C4 117.7(5) . . ?
C6 C5 C7 122.3(5) . . ?
N1 C6 C5 122.5(5) . . ?
N1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C8 C7 C5 177.3(6) . . ?
C7 C8 C9 177.4(6) . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 C14 119.8(5) . . ?
C14 C9 C8 120.5(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 C15 119.9(5) . . ?
C14 C13 C15 119.9(5) . . ?
C9 C14 C13 119.1(4) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C13 176.1(5) . . ?
C15 C16 C17 176.6(6) . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 C19 117.3(5) . . ?
C19 C17 C16 122.6(5) . . ?
N3 C18 C17 124.4(5) . . ?
N3 C18 H18 117.8 . . ?
C17 C18 H18 117.8 . . ?
C17 C19 H19 120.4 . . ?
C20 C19 C17 119.1(5) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(5) . . ?
C21 C20 H20 119.1 . . ?
N3 C21 C22 119.3(5) . . ?
C20 C21 N3 119.5(5) . . ?
C20 C21 C22 121.2(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23 119.1 . . ?
N2 C23 C24 121.7(5) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(5) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 C28 121.2(4) . . ?
C27 C26 C25 118.3(4) . . ?
C27 C26 C28 120.5(4) . . ?
N2 C27 C26 122.2(4) . . ?
N2 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C29 C28 C26 177.2(5) . . ?
C28 C29 C30 179.3(5) . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 C35 119.5(4) . . ?
C35 C30 C29 120.8(4) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(4) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.5(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.9(4) . . ?
C33 C34 C36 119.7(4) . . ?
C35 C34 C36 119.4(4) . . ?
N5 C35 C30 120.7(4) . . ?
N5 C35 C34 121.0(4) . . ?
C34 C35 C30 118.3(4) . . ?
C37 C36 C34 179.4(6) . . ?
C36 C37 C38 177.5(6) . . ?
C39 C38 C37 120.2(5) . . ?
C40 C38 C37 122.2(5) . . ?
C40 C38 C39 117.6(5) . . ?
N4 C39 C38 122.3(5) . . ?
N4 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C38 C40 H40 120.1 . . ?
C41 C40 C38 119.8(6) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(6) . . ?
C42 C41 H41 120.2 . . ?
N4 C42 C41 121.6(5) . . ?
N4 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
O01C P1 O01L 104.6(5) . . ?
O004 P1 O01C 110.7(3) . . ?
O004 P1 O01L 107.3(3) . . ?
O004 P1 O013 117.1(4) . . ?
O004 P1 O0 114.4(4) . . ?
O004 P1 O01D 112.2(4) . . ?
O004 P1 O01M 105.3(3) . . ?
O013 P1 O01D 111.5(5) . . ?
O013 P1 O01M 108.4(5) . . ?
O0 P1 O01C 114.5(5) . . ?
O0 P1 O01L 104.3(6) . . ?
O01D P1 O01M 100.8(6) . . ?
P1 O01L H01L 109.5 . . ?
P1 O013 H013 109.5 . . ?
F3 C1A F4 108.9(11) . . ?
F3 C1A S6 108.9(9) . . ?
F4 C1A S6 112.7(9) . . ?
F5 C1A F3 111.7(11) . . ?
F5 C1A F4 108.4(10) . . ?
F5 C1A S6 106.1(9) . . ?
O7 S6 C1A 109.6(6) . . ?
O7 S6 O8 113.4(6) . . ?
O8 S6 C1A 103.5(5) . . ?
O9 S6 C1A 108.7(6) . . ?
O9 S6 O7 111.9(6) . . ?
O9 S6 O8 109.4(5) . . ?
P1 O0 H0 109.5 . . ?
P1 O01M H01M 109.5 . . ?
N45 C44 C43 165(3) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C2 C1 -2.0(9) . . . . ?
Pd1 N1 C2 C3 178.5(5) . . . . ?
Pd1 N1 C6 C5 -179.1(4) . . . . ?
Pd1 N2 C23 C24 179.4(5) . . . . ?
Pd1 N2 C27 C26 -178.8(4) . . . . ?
Pd1 N3 C18 C17 -178.8(4) 2_666 . . . ?
Pd1 N3 C21 C20 179.7(4) 2_666 . . . ?
Pd1 N3 C21 C22 2.1(6) 2_666 . . . ?
Pd1 N4 C39 C38 179.7(4) 2_666 . . . ?
Pd1 N4 C42 C41 179.2(7) 2_666 . . . ?
N1 C2 C3 C4 0.6(12) . . . . ?
N2 C23 C24 C25 -1.1(10) . . . . ?
C1 C2 C3 C4 -178.9(8) . . . . ?
C2 N1 C6 C5 -0.5(8) . . . . ?
C2 C3 C4 C5 -0.6(13) . . . . ?
C3 C4 C5 C6 0.1(10) . . . . ?
C3 C4 C5 C7 179.6(7) . . . . ?
C4 C5 C6 N1 0.5(8) . . . . ?
C6 N1 C2 C1 179.5(6) . . . . ?
C6 N1 C2 C3 0.0(9) . . . . ?
C7 C5 C6 N1 -179.0(5) . . . . ?
C8 C9 C10 C11 -178.2(5) . . . . ?
C8 C9 C14 C13 177.8(4) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C10 C9 C14 C13 0.8(7) . . . . ?
C10 C11 C12 C13 1.5(8) . . . . ?
C11 C12 C13 C14 -1.9(7) . . . . ?
C11 C12 C13 C15 175.5(5) . . . . ?
C12 C13 C14 C9 0.7(7) . . . . ?
C14 C9 C10 C11 -1.1(7) . . . . ?
C15 C13 C14 C9 -176.6(4) . . . . ?
C16 C17 C18 N3 178.3(5) . . . . ?
C16 C17 C19 C20 -178.5(5) . . . . ?
C17 C19 C20 C21 -0.6(9) . . . . ?
C18 N3 C21 C20 0.1(7) . . . . ?
C18 N3 C21 C22 -177.6(5) . . . . ?
C18 C17 C19 C20 1.4(8) . . . . ?
C19 C17 C18 N3 -1.6(7) . . . . ?
C19 C20 C21 N3 -0.2(9) . . . . ?
C19 C20 C21 C22 177.4(6) . . . . ?
C21 N3 C18 C17 0.8(7) . . . . ?
C23 N2 C27 C26 0.1(7) . . . . ?
C23 C24 C25 C26 1.1(10) . . . . ?
C24 C25 C26 C27 -0.6(8) . . . . ?
C24 C25 C26 C28 -177.9(6) . . . . ?
C25 C26 C27 N2 -0.1(7) . . . . ?
C27 N2 C23 C24 0.5(8) . . . . ?
C28 C26 C27 N2 177.3(4) . . . . ?
C29 C30 C31 C32 -178.5(5) . . . . ?
C29 C30 C35 N5 -1.1(7) . . . . ?
C29 C30 C35 C34 178.9(4) . . . . ?
C30 C31 C32 C33 -0.5(8) . . . . ?
C31 C30 C35 N5 179.5(4) . . . . ?
C31 C30 C35 C34 -0.5(6) . . . . ?
C31 C32 C33 C34 -0.4(8) . . . . ?
C32 C33 C34 C35 0.8(7) . . . . ?
C32 C33 C34 C36 -179.1(5) . . . . ?
C33 C34 C35 N5 179.7(4) . . . . ?
C33 C34 C35 C30 -0.3(7) . . . . ?
C35 C30 C31 C32 0.9(7) . . . . ?
C36 C34 C35 N5 -0.4(7) . . . . ?
C36 C34 C35 C30 179.6(4) . . . . ?
C37 C38 C39 N4 -179.5(5) . . . . ?
C37 C38 C40 C41 179.7(9) . . . . ?
C38 C40 C41 C42 -2.0(16) . . . . ?
C39 N4 C42 C41 -2.8(11) . . . . ?
C39 C38 C40 C41 0.8(13) . . . . ?
C40 C38 C39 N4 -0.6(10) . . . . ?
C40 C41 C42 N4 3.0(15) . . . . ?
C42 N4 C39 C38 1.5(9) . . . . ?
F3 C1A S6 O7 56.5(10) . . . . ?
F3 C1A S6 O8 -64.8(9) . . . . ?
F3 C1A S6 O9 179.0(9) . . . . ?
F4 C1A S6 O7 177.5(8) . . . . ?
F4 C1A S6 O8 56.2(9) . . . . ?
F4 C1A S6 O9 -59.9(9) . . . . ?
F5 C1A S6 O7 -63.9(9) . . . . ?
F5 C1A S6 O8 174.8(8) . . . . ?
F5 C1A S6 O9 58.6(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.985 -0.485 0.015 798.2 55.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230607tym_692
_database_code_depnum_ccdc_archive 'CCDC 2382616'
loop_
_audit_author_name
_audit_author_address
'xuebing Len'
;Shanghai institute of Organic Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_audit_creation_date             2023-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H56 N8 O2 Pd2, 4(C F3 O3 S)'
_chemical_formula_sum            'C88 H56 F12 N8 O14 Pd2 S4'
_chemical_formula_weight         2018.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2252(9)
_cell_length_b                   12.3754(10)
_cell_length_c                   18.1356(13)
_cell_angle_alpha                92.154(5)
_cell_angle_beta                 97.995(5)
_cell_angle_gamma                111.429(5)
_cell_volume                     2517.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9104
_cell_measurement_temperature    222.00
_cell_measurement_theta_max      54.86
_cell_measurement_theta_min      3.73
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    2.913
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1462 before and 0.0898 after correction.
The Ratio of minimum to maximum transmission is 0.6873.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30950
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.580
_diffrn_reflns_theta_min         3.353
_diffrn_ambient_temperature      222.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7970
_reflns_number_total             9587
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.010
_refine_diff_density_min         -2.150
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.426
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         9587
_refine_ls_number_restraints     636
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.1091
_refine_ls_restrained_S_all      1.455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3241
_refine_ls_wR_factor_ref         0.3348
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1B-F1 = C1B-F2 = C1B-F6
 1.33 with sigma of 0.02
 C1B-S1
 1.82 with sigma of 0.02
 S1-O1 = S1-O2 = S1-O3
 1.44 with sigma of 0.02
 C1A-F3 = C1A-F4 = C1A-F5
 1.33 with sigma of 0.02
 C1A-S6
 1.82 with sigma of 0.02
 S6-O7 = S6-O8 = S6-O9
 1.44 with sigma of 0.02
 C1C-F7 = C1C-F8 = C1C-F9
 1.33 with sigma of 0.02
 C1C-S2
 1.82 with sigma of 0.02
 S2-O4 = S2-O5 = S2-O6
 1.44 with sigma of 0.02
 C1D-F10 = C1D-F11 = C1D-F12
 1.33 with sigma of 0.02
 C1D-S3
 1.82 with sigma of 0.02
 S3-O10 = S3-O11 = S3-O12
 1.44 with sigma of 0.02
 C1B-O1
 2.58 with sigma of 0.04
 C1B-O2
 2.56 with sigma of 0.04
 C1B-O3
 2.57 with sigma of 0.04
 C1A-O7
 2.58 with sigma of 0.04
 C1A-O8
 2.56 with sigma of 0.04
 C1A-O9
 2.57 with sigma of 0.04
 C1C-O4
 2.58 with sigma of 0.04
 C1C-O5
 2.56 with sigma of 0.04
 C1C-O6
 2.57 with sigma of 0.04
 C1D-O10
 2.58 with sigma of 0.04
 C1D-O11
 2.56 with sigma of 0.04
 C1D-O12
 2.57 with sigma of 0.04
 C1B-F1 \\sim C1B-F2 \\sim C1B-F6
 with sigma of 0.02
 F1-F2 \\sim F2-F6 \\sim F6-F1
 with sigma of 0.04
 S1-F1 \\sim S1-F2 \\sim S1-F6
 with sigma of 0.04
 S1-O1 \\sim S1-O2 \\sim S1-O3
 with sigma of 0.02
 O1-O2 \\sim O2-O3 \\sim O1-O3
 with sigma of 0.04
 C1B-O1 \\sim C1B-O2 \\sim C1B-O3
 with sigma of 0.04
 C1A-F3 \\sim C1A-F4 \\sim C1A-F5
 with sigma of 0.02
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.04
 S6-F3 \\sim S6-F4 \\sim S6-F5
 with sigma of 0.04
 S6-O7 \\sim S6-O8 \\sim S6-O9
 with sigma of 0.02
 O7-O8 \\sim O8-O9 \\sim O7-O9
 with sigma of 0.04
 C1A-O7 \\sim C1A-O8 \\sim C1A-O9
 with sigma of 0.04
 C1C-F7 \\sim C1C-F8 \\sim C1C-F9
 with sigma of 0.02
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.04
 S2-F7 \\sim S2-F8 \\sim S2-F9
 with sigma of 0.04
 S2-O4 \\sim S2-O5 \\sim S2-O6
 with sigma of 0.02
 O4-O5 \\sim O5-O6 \\sim O4-O6
 with sigma of 0.04
 C1C-O4 \\sim C1C-O5 \\sim C1C-O6
 with sigma of 0.04
 C1D-F10 \\sim C1D-F11 \\sim C1D-F12
 with sigma of 0.02
 F10-F11 \\sim F11-F12 \\sim F12-F10
 with sigma of 0.04
 S3-F10 \\sim S3-F11 \\sim S3-F12
 with sigma of 0.04
 S3-O10 \\sim S3-O11 \\sim S3-O12
 with sigma of 0.02
 O10-O11 \\sim O11-O12 \\sim O10-O12
 with sigma of 0.04
 C1D-O10 \\sim C1D-O11 \\sim C1D-O12
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1B \\sim F1 \\sim F2 \\sim F6 \\sim S1 \\sim O1 \\sim O2 \\sim O3: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F1 \\sim C1B \\sim F6 \\sim F2 \\sim S1 \\sim O2 \\sim O1 \\sim O3: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1A \\sim F3 \\sim F4 \\sim F5 \\sim S6 \\sim O7 \\sim O8 \\sim O9: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
S6 \\sim C1A \\sim F3 \\sim F4 \\sim F5 \\sim O7 \\sim O8 \\sim O9: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1C \\sim F7 \\sim F8 \\sim F9 \\sim S2 \\sim O4 \\sim O5 \\sim O6: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O4 \\sim C1C \\sim F7 \\sim F8 \\sim F9 \\sim S2 \\sim O5 \\sim O6: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1D \\sim F10 \\sim F11 \\sim F12 \\sim S3 \\sim O10 \\sim O11 \\sim O12:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S2 \\sim C1C \\sim F7 \\sim F8 \\sim F9 \\sim O4 \\sim O5 \\sim O6: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(F11) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq,
Uanis(O12) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(O4) \\sim Ueq,
Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(S6) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1B, F1, F2, F6, S1, O1, O2, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, F3, F4, F5, S6, O7, O8, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1C, F7, F8, F9, S2, O4, O5, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1D, F10, F11, F12, S3, O10, O11, O12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C1B(0.5) F1(0.5) F2(0.5) F6(0.5) S1(0.5) O1(0.5) O2(0.5) O3(0.5)
 C1A(0.5) F3(0.5) F4(0.5) F5(0.5) S6(0.5) O7(0.5) O8(0.5) O9(0.5) C1C(0.5)
 F7(0.5) F8(0.5) F9(0.5) S2(0.5) O4(0.5) O5(0.5) O6(0.5) C1D(0.5) F10(0.5)
 F11(0.5) F12(0.5) S3(0.5) O10(0.5) O11(0.5) O12(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C14(H14), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C27(H27), C31(H31), C32(H32),
  C33(H33), C39(H39), C40(H40), C41(H41), C42(H42)
6.b Tetrahedral OH refined with riding coordinates:
 O003(H003)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C)
;
_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
C1 C 0.3587(13) 0.8574(15) 0.1079(7) 0.116(5) Uani 1 1 d . . . . .
H1A H 0.444383 0.878971 0.118693 0.174 Uiso 1 1 calc R U . . .
H1B H 0.340866 0.921589 0.087609 0.174 Uiso 1 1 calc R U . . .
H1C H 0.324095 0.789284 0.071667 0.174 Uiso 1 1 calc R U . . .
N1 N 0.3611(6) 0.7781(6) 0.2291(4) 0.0585(15) Uani 1 1 d . . . . .
Pd1 Pd 0.50558(4) 0.74174(4) 0.21213(3) 0.0496(3) Uani 1 1 d . . . . .
C2 C 0.3079(11) 0.8302(10) 0.1778(6) 0.083(3) Uani 1 1 d . . . . .
N2 N 0.3972(6) 0.5853(6) 0.1585(3) 0.0535(14) Uani 1 1 d . . . . .
C3 C 0.2118(13) 0.8543(15) 0.1963(8) 0.116(5) Uani 1 1 d . . . . .
H3 H 0.172579 0.887068 0.160787 0.139 Uiso 1 1 calc R U . . .
N3 N 0.3491(6) 0.2956(5) 0.8039(3) 0.0527(14) Uani 1 1 d . . . . .
O003 O 0.2611(6) 0.2044(5) 0.3989(4) 0.0744(16) Uani 1 1 d . . . . .
H003 H 0.318536 0.209875 0.377644 0.112 Uiso 1 1 calc R U . . .
C4 C 0.1714(11) 0.8335(11) 0.2622(6) 0.085(3) Uani 1 1 d . . . . .
H4 H 0.110057 0.856343 0.273905 0.102 Uiso 1 1 calc R U . . .
N4 N 0.3845(6) 0.1066(5) 0.7285(4) 0.0566(15) Uani 1 1 d . . . . .
C5 C 0.2250(8) 0.7763(8) 0.3124(5) 0.066(2) Uani 1 1 d . . . . .
C6 C 0.3184(7) 0.7516(7) 0.2956(4) 0.0563(18) Uani 1 1 d . . . . .
H6 H 0.355228 0.715523 0.330078 0.068 Uiso 1 1 calc R U . . .
C7 C 0.1792(8) 0.7408(8) 0.3806(5) 0.067(2) Uani 1 1 d . . . . .
C8 C 0.1389(8) 0.7106(7) 0.4343(5) 0.0628(19) Uani 1 1 d . . . . .
C9 C 0.0880(7) 0.6699(6) 0.5000(5) 0.0604(19) Uani 1 1 d . . . . .
C10 C -0.0130(8) 0.6857(7) 0.5150(5) 0.063(2) Uani 1 1 d . . . . .
H10 H -0.048746 0.724833 0.482215 0.076 Uiso 1 1 calc R U . . .
C11 C -0.0616(8) 0.6455(7) 0.5763(5) 0.064(2) Uani 1 1 d . . . . .
H11 H -0.131157 0.656581 0.584672 0.076 Uiso 1 1 calc R U . . .
C12 C -0.0105(7) 0.5879(7) 0.6274(5) 0.0613(19) Uani 1 1 d . . . . .
H12 H -0.042948 0.562379 0.670596 0.074 Uiso 1 1 calc R U . . .
C13 C 0.0898(8) 0.5702(7) 0.6117(5) 0.063(2) Uani 1 1 d . . . . .
C14 C 0.1384(7) 0.6116(7) 0.5506(5) 0.0577(18) Uani 1 1 d . . . . .
H14 H 0.207968 0.600829 0.542002 0.069 Uiso 1 1 calc R U . . .
C15 C 0.1370(8) 0.5077(7) 0.6620(5) 0.065(2) Uani 1 1 d . . . . .
C16 C 0.1775(8) 0.4486(8) 0.7045(5) 0.068(2) Uani 1 1 d . . . . .
C17 C 0.2147(8) 0.3843(8) 0.7576(5) 0.063(2) Uani 1 1 d . . . . .
C18 C 0.3138(8) 0.3588(7) 0.7551(5) 0.0611(19) Uani 1 1 d . . . . .
H18 H 0.359192 0.387122 0.717248 0.073 Uiso 1 1 calc R U . . .
C19 C 0.1496(9) 0.3423(10) 0.8158(5) 0.076(3) Uani 1 1 d . . . . .
H19 H 0.081106 0.358335 0.819901 0.091 Uiso 1 1 calc R U . . .
C20 C 0.1846(9) 0.2817(10) 0.8635(6) 0.078(3) Uani 1 1 d . . . . .
H20 H 0.140752 0.254323 0.902129 0.094 Uiso 1 1 calc R U . . .
C21 C 0.2878(8) 0.2552(8) 0.8591(4) 0.062(2) Uani 1 1 d . . . . .
C22 C 0.3281(11) 0.1821(11) 0.9121(6) 0.094(3) Uani 1 1 d . . . . .
H22A H 0.351093 0.221879 0.962196 0.141 Uiso 1 1 calc R U . . .
H22B H 0.395695 0.169564 0.896669 0.141 Uiso 1 1 calc R U . . .
H22C H 0.263468 0.107549 0.911746 0.141 Uiso 1 1 calc R U . . .
C23 C 0.3790(10) 0.5639(9) 0.0839(5) 0.081(3) Uani 1 1 d . . . . .
H23 H 0.418775 0.623487 0.055475 0.097 Uiso 1 1 calc R U . . .
C24 C 0.3056(15) 0.4599(10) 0.0485(6) 0.121(6) Uani 1 1 d . . . . .
H24 H 0.294235 0.448061 -0.003937 0.145 Uiso 1 1 calc R U . . .
C25 C 0.2468(13) 0.3702(8) 0.0891(6) 0.106(5) Uani 1 1 d . . . . .
H25 H 0.193071 0.298377 0.064510 0.128 Uiso 1 1 calc R U . . .
C26 C 0.2684(7) 0.3879(7) 0.1666(4) 0.0590(19) Uani 1 1 d . . . . .
C27 C 0.3432(7) 0.5004(6) 0.1989(4) 0.0548(17) Uani 1 1 d . . . . .
H27 H 0.355477 0.516166 0.251196 0.066 Uiso 1 1 calc R U . . .
C28 C 0.2165(8) 0.2998(7) 0.2124(5) 0.071(2) Uani 1 1 d . . . . .
C29 C 0.1705(8) 0.2220(7) 0.2490(5) 0.0638(19) Uani 1 1 d . . . . .
C30 C 0.1135(7) 0.1263(6) 0.2901(5) 0.0574(18) Uani 1 1 d . . . . .
C31 C 0.0061(7) 0.0353(7) 0.2594(5) 0.0602(18) Uani 1 1 d . . . . .
H31 H -0.029350 0.036472 0.210168 0.072 Uiso 1 1 calc R U . . .
C32 C -0.0473(7) -0.0538(7) 0.2988(4) 0.0554(17) Uani 1 1 d . . . . .
H32 H -0.119857 -0.112831 0.276989 0.066 Uiso 1 1 calc R U . . .
C33 C 0.0023(6) -0.0591(6) 0.3692(5) 0.0554(17) Uani 1 1 d . . . . .
H33 H -0.034857 -0.122793 0.395522 0.066 Uiso 1 1 calc R U . . .
C34 C 0.1080(7) 0.0290(6) 0.4029(4) 0.0526(16) Uani 1 1 d . . . . .
C35 C 0.1644(7) 0.1228(6) 0.3620(4) 0.0540(16) Uani 1 1 d . . . . .
C36 C 0.1635(7) 0.0220(6) 0.4761(4) 0.0557(17) Uani 1 1 d . . . . .
C37 C 0.2080(7) 0.0175(7) 0.5406(4) 0.0592(18) Uani 1 1 d . . . . .
C38 C 0.2580(8) 0.0108(7) 0.6128(4) 0.0592(18) Uani 1 1 d . . . . .
C39 C 0.3384(7) 0.1080(6) 0.6573(4) 0.0521(16) Uani 1 1 d . . . . .
H39 H 0.362260 0.179654 0.636229 0.063 Uiso 1 1 calc R U . . .
C40 C 0.2277(10) -0.0955(7) 0.6457(5) 0.074(3) Uani 1 1 d . . . . .
H40 H 0.173492 -0.164528 0.617919 0.089 Uiso 1 1 calc R U . . .
C41 C 0.2755(11) -0.0985(7) 0.7161(6) 0.085(3) Uani 1 1 d . . . . .
H41 H 0.254902 -0.169823 0.737543 0.102 Uiso 1 1 calc R U . . .
C42 C 0.3563(10) 0.0039(8) 0.7582(5) 0.078(3) Uani 1 1 d . . . . .
H42 H 0.390793 0.000638 0.807326 0.093 Uiso 1 1 calc R U . . .
C1B C 0.4281(12) 0.5118(12) 0.5540(7) 0.088(3) Uani 0.5 1 d D U P A -1
F1 F 0.3393(13) 0.4210(16) 0.5162(11) 0.146(5) Uani 0.5 1 d D U P A -1
F2 F 0.4051(14) 0.5445(13) 0.6190(8) 0.115(4) Uani 0.5 1 d D U P A -1
F6 F 0.4631(17) 0.6056(15) 0.5164(10) 0.125(5) Uani 0.5 1 d D U P A -1
S1 S 0.5531(4) 0.4655(3) 0.5749(2) 0.0619(9) Uani 0.5 1 d D U P A -1
O1 O 0.5874(13) 0.4502(14) 0.5046(6) 0.078(4) Uani 0.5 1 d D U P A -1
O2 O 0.5080(9) 0.3717(8) 0.6223(6) 0.062(3) Uani 0.5 1 d D U P A -1
O3 O 0.6415(11) 0.5647(9) 0.6211(6) 0.078(3) Uani 0.5 1 d D U P A -1
C1A C 0.0557(19) -0.0333(18) 0.0053(11) 0.141(4) Uani 0.5 1 d D U P B -1
F3 F 0.003(2) -0.1454(19) 0.0175(12) 0.154(7) Uani 0.5 1 d D U P B -1
F4 F 0.143(2) 0.032(2) 0.0602(11) 0.158(7) Uani 0.5 1 d D U P B -1
F5 F 0.098(2) -0.030(2) -0.0594(11) 0.155(6) Uani 0.5 1 d D U P B -1
S6 S -0.0537(9) 0.0375(8) 0.0003(5) 0.133(2) Uani 0.5 1 d D U P B -1
O7 O -0.1580(19) -0.056(2) -0.0391(12) 0.144(7) Uani 0.5 1 d D U P B -1
O8 O -0.059(3) 0.066(2) 0.0761(10) 0.160(7) Uani 0.5 1 d D U P B -1
O9 O -0.009(3) 0.129(2) -0.0459(13) 0.153(8) Uani 0.5 1 d D U P B -1
C1C C 0.5155(15) 0.7517(13) 0.8283(9) 0.133(4) Uani 0.5 1 d D U P C 1
F7 F 0.493(2) 0.8434(15) 0.8018(11) 0.154(6) Uani 0.5 1 d D U P C 1
F8 F 0.4890(17) 0.6607(17) 0.7756(10) 0.144(5) Uani 0.5 1 d D U P C 1
F9 F 0.6218(13) 0.8015(16) 0.8754(11) 0.137(5) Uani 0.5 1 d D U P C 1
S2 S 0.3989(9) 0.6743(9) 0.8889(6) 0.141(3) Uani 0.5 1 d D U P C 1
O4 O 0.430(2) 0.7808(19) 0.9385(13) 0.167(7) Uani 0.5 1 d D U P C 1
O5 O 0.3000(15) 0.6698(19) 0.8295(10) 0.124(5) Uani 0.5 1 d D U P C 1
O6 O 0.442(2) 0.5878(17) 0.9118(12) 0.141(6) Uani 0.5 1 d D U P C 1
C1D C 0.357(2) 0.7427(18) 0.8997(12) 0.197(6) Uani 0.5 1 d D U P D 2
F10 F 0.2432(19) 0.671(2) 0.8875(12) 0.183(7) Uani 0.5 1 d D U P D 2
F11 F 0.373(3) 0.8513(19) 0.8854(17) 0.227(8) Uani 0.5 1 d D U P D 2
F12 F 0.404(3) 0.731(3) 0.9677(11) 0.214(8) Uani 0.5 1 d D U P D 2
S3 S 0.4274(15) 0.6768(14) 0.8377(9) 0.189(4) Uani 0.5 1 d D U P D 2
O10 O 0.397(3) 0.5599(19) 0.860(2) 0.231(9) Uani 0.5 1 d D U P D 2
O11 O 0.370(3) 0.695(3) 0.7664(12) 0.220(9) Uani 0.5 1 d D U P D 2
O12 O 0.5517(19) 0.759(3) 0.858(2) 0.246(10) Uani 0.5 1 d D U 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
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.485(15) . ?
N1 Pd1 2.034(7) . ?
N1 C2 1.374(11) . ?
N1 C6 1.383(11) . ?
Pd1 N2 2.019(6) . ?
Pd1 N3 2.046(7) 2_666 ?
Pd1 N4 2.022(7) 2_666 ?
C2 C3 1.393(17) . ?
N2 C23 1.340(11) . ?
N2 C27 1.327(10) . ?
C3 H3 0.9400 . ?
C3 C4 1.354(18) . ?
N3 C18 1.332(11) . ?
N3 C21 1.336(10) . ?
O003 H003 0.8300 . ?
O003 C35 1.312(9) . ?
C4 H4 0.9400 . ?
C4 C5 1.408(14) . ?
N4 C39 1.340(10) . ?
N4 C42 1.345(11) . ?
C5 C6 1.355(13) . ?
C5 C7 1.445(14) . ?
C6 H6 0.9400 . ?
C7 C8 1.166(12) . ?
C8 C9 1.443(13) . ?
C9 C10 1.379(13) . ?
C9 C14 1.398(12) . ?
C10 H10 0.9400 . ?
C10 C11 1.359(13) . ?
C11 H11 0.9400 . ?
C11 C12 1.405(13) . ?
C12 H12 0.9400 . ?
C12 C13 1.386(13) . ?
C13 C14 1.359(13) . ?
C13 C15 1.414(12) . ?
C14 H14 0.9400 . ?
C15 C16 1.255(12) . ?
C16 C17 1.402(13) . ?
C17 C18 1.365(13) . ?
C17 C19 1.410(13) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C19 C20 1.294(15) . ?
C20 H20 0.9400 . ?
C20 C21 1.426(15) . ?
C21 C22 1.498(14) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23 0.9400 . ?
C23 C24 1.344(14) . ?
C24 H24 0.9400 . ?
C24 C25 1.384(15) . ?
C25 H25 0.9400 . ?
C25 C26 1.387(13) . ?
C26 C27 1.407(11) . ?
C26 C28 1.410(12) . ?
C27 H27 0.9400 . ?
C28 C29 1.200(12) . ?
C29 C30 1.432(11) . ?
C30 C31 1.404(11) . ?
C30 C35 1.374(11) . ?
C31 H31 0.9400 . ?
C31 C32 1.347(11) . ?
C32 H32 0.9400 . ?
C32 C33 1.350(11) . ?
C33 H33 0.9400 . ?
C33 C34 1.390(10) . ?
C34 C35 1.414(10) . ?
C34 C36 1.424(10) . ?
C36 C37 1.232(11) . ?
C37 C38 1.385(11) . ?
C38 C39 1.381(11) . ?
C38 C40 1.409(12) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C40 C41 1.337(14) . ?
C41 H41 0.9400 . ?
C41 C42 1.403(13) . ?
C42 H42 0.9400 . ?
C1B F1 1.325(12) . ?
C1B F2 1.331(12) . ?
C1B F6 1.332(12) . ?
C1B S1 1.817(13) . ?
S1 O1 1.423(10) . ?
S1 O2 1.459(8) . ?
S1 O3 1.442(9) . ?
C1A F3 1.341(13) . ?
C1A F4 1.340(13) . ?
C1A F5 1.342(14) . ?
C1A S6 1.842(17) . ?
S6 O7 1.444(13) . ?
S6 O8 1.422(13) . ?
S6 O9 1.422(12) . ?
C1C F7 1.354(13) . ?
C1C F8 1.360(13) . ?
C1C F9 1.366(13) . ?
C1C S2 1.917(17) . ?
S2 O4 1.465(13) . ?
S2 O5 1.485(12) . ?
S2 O6 1.409(13) . ?
C1D F10 1.330(14) . ?
C1D F11 1.325(14) . ?
C1D F12 1.323(14) . ?
C1D S3 1.841(18) . ?
S3 O10 1.443(14) . ?
S3 O11 1.447(14) . ?
S3 O12 1.472(15) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 N1 Pd1 122.0(6) . . ?
C2 N1 C6 119.9(7) . . ?
C6 N1 Pd1 118.1(5) . . ?
N1 Pd1 N3 179.4(2) . 2_666 ?
N2 Pd1 N1 90.1(3) . . ?
N2 Pd1 N3 89.9(3) . 2_666 ?
N2 Pd1 N4 176.5(2) . 2_666 ?
N4 Pd1 N1 90.6(3) 2_666 . ?
N4 Pd1 N3 89.4(3) 2_666 2_666 ?
N1 C2 C1 117.3(9) . . ?
N1 C2 C3 117.2(9) . . ?
C3 C2 C1 125.6(9) . . ?
C23 N2 Pd1 122.4(6) . . ?
C27 N2 Pd1 118.5(5) . . ?
C27 N2 C23 119.1(7) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 C2 124.0(10) . . ?
C4 C3 H3 118.0 . . ?
C18 N3 Pd1 117.4(5) . 2_666 ?
C18 N3 C21 120.2(8) . . ?
C21 N3 Pd1 122.3(6) . 2_666 ?
C35 O003 H003 109.5 . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.4(10) . . ?
C5 C4 H4 121.3 . . ?
C39 N4 Pd1 119.2(5) . 2_666 ?
C39 N4 C42 118.7(7) . . ?
C42 N4 Pd1 122.1(6) . 2_666 ?
C4 C5 C7 120.7(9) . . ?
C6 C5 C4 119.5(9) . . ?
C6 C5 C7 119.8(8) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 N1 121.9(7) . . ?
C5 C6 H6 119.0 . . ?
C8 C7 C5 178.0(10) . . ?
C7 C8 C9 178.3(9) . . ?
C10 C9 C8 121.3(8) . . ?
C10 C9 C14 117.4(8) . . ?
C14 C9 C8 121.3(8) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(9) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(8) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 121.3 . . ?
C13 C12 C11 117.3(8) . . ?
C13 C12 H12 121.3 . . ?
C12 C13 C15 116.5(8) . . ?
C14 C13 C12 120.7(8) . . ?
C14 C13 C15 122.8(8) . . ?
C9 C14 H14 119.0 . . ?
C13 C14 C9 121.9(8) . . ?
C13 C14 H14 119.0 . . ?
C16 C15 C13 177.5(9) . . ?
C15 C16 C17 173.5(10) . . ?
C16 C17 C19 120.8(9) . . ?
C18 C17 C16 122.0(8) . . ?
C18 C17 C19 117.2(9) . . ?
N3 C18 C17 122.9(8) . . ?
N3 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C17 C19 H19 120.1 . . ?
C20 C19 C17 119.7(9) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 121.9(9) . . ?
C21 C20 H20 119.0 . . ?
N3 C21 C20 118.0(8) . . ?
N3 C21 C22 119.0(8) . . ?
C20 C21 C22 123.0(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23 118.9 . . ?
N2 C23 C24 122.1(9) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(10) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.1(8) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 116.9(7) . . ?
C25 C26 C28 122.9(8) . . ?
C27 C26 C28 120.2(7) . . ?
N2 C27 C26 122.5(7) . . ?
N2 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C29 C28 C26 177.6(9) . . ?
C28 C29 C30 177.8(9) . . ?
C31 C30 C29 122.2(7) . . ?
C35 C30 C29 119.4(7) . . ?
C35 C30 C31 118.4(7) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.7(8) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(7) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(7) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 119.2(7) . . ?
C33 C34 C36 120.9(7) . . ?
C35 C34 C36 119.8(7) . . ?
O003 C35 C30 125.0(7) . . ?
O003 C35 C34 115.3(7) . . ?
C30 C35 C34 119.7(7) . . ?
C37 C36 C34 177.3(9) . . ?
C36 C37 C38 179.2(9) . . ?
C37 C38 C40 121.8(7) . . ?
C39 C38 C37 122.0(7) . . ?
C39 C38 C40 116.2(7) . . ?
N4 C39 C38 124.0(7) . . ?
N4 C39 H39 118.0 . . ?
C38 C39 H39 118.0 . . ?
C38 C40 H40 119.8 . . ?
C41 C40 C38 120.3(8) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(8) . . ?
C42 C41 H41 119.8 . . ?
N4 C42 C41 120.2(8) . . ?
N4 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
F1 C1B F2 113.4(14) . . ?
F1 C1B F6 114.3(15) . . ?
F1 C1B S1 106.2(11) . . ?
F2 C1B F6 107.6(13) . . ?
F2 C1B S1 107.2(10) . . ?
F6 C1B S1 107.7(11) . . ?
O1 S1 C1B 105.3(7) . . ?
O1 S1 O2 124.1(8) . . ?
O1 S1 O3 111.5(8) . . ?
O2 S1 C1B 102.3(6) . . ?
O3 S1 C1B 102.6(7) . . ?
O3 S1 O2 108.4(7) . . ?
F3 C1A S6 109.3(17) . . ?
F4 C1A F3 115.0(18) . . ?
F4 C1A F5 110.0(18) . . ?
F4 C1A S6 103.8(16) . . ?
F5 C1A F3 108.5(17) . . ?
F5 C1A S6 110.2(17) . . ?
O7 S6 C1A 100.2(13) . . ?
O8 S6 C1A 104.7(13) . . ?
O8 S6 O7 115.0(14) . . ?
O8 S6 O9 119.3(16) . . ?
O9 S6 C1A 103.3(14) . . ?
O9 S6 O7 111.3(13) . . ?
F7 C1C F8 113.9(16) . . ?
F7 C1C F9 104.2(15) . . ?
F7 C1C S2 109.0(13) . . ?
F8 C1C F9 124.6(16) . . ?
F8 C1C S2 97.4(12) . . ?
F9 C1C S2 106.7(13) . . ?
O4 S2 C1C 92.2(11) . . ?
O4 S2 O5 107.2(13) . . ?
O5 S2 C1C 91.6(10) . . ?
O6 S2 C1C 98.9(11) . . ?
O6 S2 O4 119.5(14) . . ?
O6 S2 O5 131.4(13) . . ?
F10 C1D S3 104.0(16) . . ?
F11 C1D F10 114(2) . . ?
F11 C1D F12 115(2) . . ?
F11 C1D S3 111.1(18) . . ?
F12 C1D F10 107.9(19) . . ?
F12 C1D S3 103.6(17) . . ?
O10 S3 C1D 103.0(15) . . ?
O10 S3 O11 119.0(18) . . ?
O10 S3 O12 118.6(18) . . ?
O11 S3 C1D 98.9(14) . . ?
O11 S3 O12 112.7(17) . . ?
O12 S3 C1D 99.4(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -176.6(15) . . . . ?
N1 C2 C3 C4 3(2) . . . . ?
Pd1 N1 C2 C1 1.2(15) . . . . ?
Pd1 N1 C2 C3 -178.1(10) . . . . ?
Pd1 N1 C6 C5 177.9(6) . . . . ?
Pd1 N2 C23 C24 -179.2(12) . . . . ?
Pd1 N2 C27 C26 -178.5(6) . . . . ?
Pd1 N3 C18 C17 176.5(6) 2_666 . . . ?
Pd1 N3 C21 C20 -177.1(6) 2_666 . . . ?
Pd1 N3 C21 C22 1.3(11) 2_666 . . . ?
Pd1 N4 C39 C38 -176.7(7) 2_666 . . . ?
Pd1 N4 C42 C41 177.2(9) 2_666 . . . ?
C2 N1 C6 C5 -0.4(13) . . . . ?
C2 C3 C4 C5 -5(2) . . . . ?
N2 C23 C24 C25 -1(2) . . . . ?
C3 C4 C5 C6 4.3(17) . . . . ?
C3 C4 C5 C7 -173.9(12) . . . . ?
C4 C5 C6 N1 -1.9(13) . . . . ?
C6 N1 C2 C1 179.4(11) . . . . ?
C6 N1 C2 C3 0.2(17) . . . . ?
C7 C5 C6 N1 176.4(8) . . . . ?
C8 C9 C10 C11 179.0(8) . . . . ?
C8 C9 C14 C13 -178.3(8) . . . . ?
C9 C10 C11 C12 0.9(13) . . . . ?
C10 C9 C14 C13 0.9(11) . . . . ?
C10 C11 C12 C13 -2.0(13) . . . . ?
C11 C12 C13 C14 2.6(12) . . . . ?
C11 C12 C13 C15 -177.4(8) . . . . ?
C12 C13 C14 C9 -2.1(12) . . . . ?
C14 C9 C10 C11 -0.3(11) . . . . ?
C15 C13 C14 C9 177.8(8) . . . . ?
C16 C17 C18 N3 -178.4(8) . . . . ?
C16 C17 C19 C20 179.0(9) . . . . ?
C17 C19 C20 C21 -0.2(16) . . . . ?
C18 N3 C21 C20 0.2(12) . . . . ?
C18 N3 C21 C22 178.6(8) . . . . ?
C18 C17 C19 C20 -0.5(14) . . . . ?
C19 C17 C18 N3 1.1(12) . . . . ?
C19 C20 C21 N3 0.3(14) . . . . ?
C19 C20 C21 C22 -178.0(10) . . . . ?
C21 N3 C18 C17 -0.9(12) . . . . ?
C23 N2 C27 C26 0.8(13) . . . . ?
C23 C24 C25 C26 -3(3) . . . . ?
C24 C25 C26 C27 5(2) . . . . ?
C24 C25 C26 C28 -177.1(14) . . . . ?
C25 C26 C27 N2 -3.8(14) . . . . ?
C27 N2 C23 C24 1.5(18) . . . . ?
C28 C26 C27 N2 177.8(8) . . . . ?
C29 C30 C31 C32 -179.4(8) . . . . ?
C29 C30 C35 O003 3.3(13) . . . . ?
C29 C30 C35 C34 179.6(7) . . . . ?
C30 C31 C32 C33 -1.1(13) . . . . ?
C31 C30 C35 O003 -176.5(8) . . . . ?
C31 C30 C35 C34 -0.2(12) . . . . ?
C31 C32 C33 C34 1.7(12) . . . . ?
C32 C33 C34 C35 -1.5(12) . . . . ?
C32 C33 C34 C36 -177.5(7) . . . . ?
C33 C34 C35 O003 177.4(7) . . . . ?
C33 C34 C35 C30 0.8(11) . . . . ?
C35 C30 C31 C32 0.4(12) . . . . ?
C36 C34 C35 O003 -6.5(11) . . . . ?
C36 C34 C35 C30 176.9(7) . . . . ?
C37 C38 C39 N4 176.6(8) . . . . ?
C37 C38 C40 C41 -178.5(10) . . . . ?
C38 C40 C41 C42 0.1(19) . . . . ?
C39 N4 C42 C41 -3.1(15) . . . . ?
C39 C38 C40 C41 0.2(16) . . . . ?
C40 C38 C39 N4 -2.1(13) . . . . ?
C40 C41 C42 N4 1.3(19) . . . . ?
C42 N4 C39 C38 3.5(13) . . . . ?
F1 C1B S1 O1 68.0(14) . . . . ?
F1 C1B S1 O2 -62.9(13) . . . . ?
F1 C1B S1 O3 -175.3(12) . . . . ?
F2 C1B S1 O1 -170.5(11) . . . . ?
F2 C1B S1 O2 58.6(11) . . . . ?
F2 C1B S1 O3 -53.7(11) . . . . ?
F6 C1B S1 O1 -54.9(15) . . . . ?
F6 C1B S1 O2 174.2(12) . . . . ?
F6 C1B S1 O3 61.9(13) . . . . ?
F3 C1A S6 O7 -38.1(17) . . . . ?
F3 C1A S6 O8 81.3(17) . . . . ?
F3 C1A S6 O9 -153.1(18) . . . . ?
F4 C1A S6 O7 -161.3(15) . . . . ?
F4 C1A S6 O8 -41.9(17) . . . . ?
F4 C1A S6 O9 83.8(16) . . . . ?
F5 C1A S6 O7 81.0(16) . . . . ?
F5 C1A S6 O8 -159.6(17) . . . . ?
F5 C1A S6 O9 -33.9(19) . . . . ?
F10 C1D S3 O10 -55(2) . . . . ?
F10 C1D S3 O11 67.5(19) . . . . ?
F10 C1D S3 O12 -178(2) . . . . ?
F11 C1D S3 O10 -178(2) . . . . ?
F11 C1D S3 O11 -55(2) . . . . ?
F11 C1D S3 O12 60(2) . . . . ?
F12 C1D S3 O10 58(2) . . . . ?
F12 C1D S3 O11 -180(2) . . . . ?
F12 C1D S3 O12 -65(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.623 -0.513 -0.444 998.2 34.4 ?
2 0.062 0.172 0.889 0.0 0.0 ?
3 0.109 0.203 0.933 0.0 0.0 ?
4 0.125 0.062 0.600 0.0 0.0 ?
5 0.125 0.156 0.011 0.0 0.0 ?
6 0.234 0.609 0.733 0.0 0.0 ?
7 0.234 0.625 0.722 0.0 0.0 ?
8 0.281 0.516 0.633 0.0 0.0 ?
9 0.391 0.359 0.578 0.0 0.0 ?
10 0.391 0.672 0.344 0.0 0.0 ?
11 0.391 0.812 0.022 0.0 0.0 ?
12 0.406 0.672 0.322 0.0 0.0 ?
13 0.406 0.797 0.033 0.0 0.0 ?
14 0.406 0.891 0.756 0.0 0.0 ?
15 0.438 0.375 0.422 0.0 0.0 ?
16 0.562 0.625 0.578 0.0 0.0 ?
17 0.594 0.109 0.244 0.0 0.0 ?
18 0.594 0.203 0.967 0.0 0.0 ?
19 0.594 0.328 0.678 0.0 0.0 ?
20 0.609 0.188 0.978 0.0 0.0 ?
21 0.609 0.328 0.656 0.0 0.0 ?
22 0.609 0.641 0.422 0.0 0.0 ?
23 0.719 0.484 0.367 0.0 0.0 ?
24 0.766 0.375 0.278 0.0 0.0 ?
25 0.766 0.391 0.267 0.0 0.0 ?
26 0.875 0.844 0.989 0.0 0.0 ?
27 0.875 0.938 0.400 0.0 0.0 ?
28 0.891 0.797 0.067 0.0 0.0 ?
29 0.938 0.828 0.111 0.0 0.0 ?

_smtbx_masks_void_probe_radius   0.5
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7141-tym-1-100k_auto
_database_code_depnum_ccdc_archive 'CCDC 2382628'
loop_
_audit_author_name
_audit_author_address
'xuebing Len'
;Shanghai institute of Organic Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_audit_creation_date             2024-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84 H58 N10 O2 Pd2, 2(C F3 O3 S), 8(C2 H3 N), 2(H2 O4 P1)'
_chemical_formula_sum            'C102 H86 F6 N18 O16 P2 Pd2 S2'
_chemical_formula_weight         2272.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0339(4)
_cell_length_b                   12.7656(4)
_cell_length_c                   17.8288(4)
_cell_angle_alpha                76.449(2)
_cell_angle_beta                 83.794(2)
_cell_angle_gamma                74.462(3)
_cell_volume                     2562.30(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15267
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.1610
_cell_measurement_theta_min      2.5870
_shelx_estimated_absorpt_T_max   0.631
_shelx_estimated_absorpt_T_min   0.570
_exptl_absorpt_coefficient_mu    4.226
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29339
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.686
_diffrn_reflns_theta_min         3.679
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00 -19.00   0.50    0.09    --  -52.00 111.00 150.00  160
  2  ω    -43.00 -18.00   0.50    0.09    --  -52.00  53.00  91.00   50
  3  ω    -21.00  32.00   0.50    0.09    --  -39.20  53.00  91.00  106
  4  ω    -52.00  26.00   0.50    0.09    --  -52.00  45.00-120.00  156
  5  ω     49.00 101.00   0.50    0.09    --   39.20-179.00   0.00  104
  6  ω     80.00 108.00   0.50    0.37    --  111.82-111.00   0.00   56
  7  ω     39.00 100.00   0.50    0.37    --  111.82-111.00  30.00  122
  8  ω     46.00  78.00   0.50    0.37    --  111.82-111.00  90.00   64
  9  ω     35.00 107.00   0.50    0.37    --  111.82-111.00 150.00  144
 10  ω     35.00  66.00   0.50    0.37    --  111.82-111.00 -30.00   62
 11  ω     70.00 104.00   0.50    0.37    --  111.82-111.00 -30.00   68
 12  ω     53.00  79.00   0.50    0.37    --  111.82-111.00   0.00   52
 13  ω     46.00  71.00   0.50    0.37    --  111.82-111.00 -90.00   50
 14  ω     74.00 107.00   0.50    0.37    --  111.82-111.00 -90.00   66
 15  ω     66.00 104.00   0.50    0.37    --  111.82-111.00-120.00   76
 16  ω     71.00 108.00   0.50    0.37    --  111.82-111.00-150.00   74
 17  ω     32.00  60.00   0.50    0.37    --  111.82 -94.00  60.00   56
 18  ω     70.00 105.00   0.50    0.37    --  111.82 -94.00  60.00   70
 19  ω     83.00 108.00   0.50    0.37    --  111.82-111.00  90.00   50
 20  ω     44.00  95.00   0.50    0.37    --  111.82 -94.00 120.00  102
 21  ω     38.00 102.00   0.50    0.37    --  111.82 -77.00 120.00  128
 22  ω     43.00  69.00   0.50    0.37    --  111.82 -77.00   0.00   52
 23  ω     74.00  99.00   0.50    0.37    --  111.82 -77.00   0.00   50
 24  ω     40.00  75.00   0.50    0.37    --  111.82 -77.00-180.00   70
 25  ω     75.00 100.00   0.50    0.37    --  111.82 -77.00-120.00   50
 26  ω     40.00  66.00   0.50    0.37    --  111.82 -61.00-120.00   52
 27  ω     43.00  68.00   0.50    0.37    --  111.82 -61.00 -90.00   50
 28  ω     38.00  63.00   0.50    0.37    --  111.82 -61.00 -30.00   50
 29  ω     38.00  63.00   0.50    0.37    --  111.82 -61.00  30.00   50
 30  ω     38.00  66.00   0.50    0.37    --  111.82 -61.00 150.00   56
 31  ω    -32.00  28.00   0.50    0.09    --   39.20 -53.00 -52.00  120
 32  ω     93.00 170.00   0.50    0.37    --  111.82  61.00  30.00  154
 33  ω    144.00 175.00   0.50    0.37    --  111.82  61.00 -30.00   62
 34  ω     83.00 130.00   0.50    0.37    --  111.82  61.00 -30.00   94
 35  ω     86.00 117.00   0.50    0.37    --  111.82  53.00  91.00   62
 36  ω    129.00 174.00   0.50    0.37    --  111.82  53.00  91.00   90
 37  ω    133.00 173.00   0.50    0.37    --  111.82  61.00 150.00   80
 38  ω     85.00 173.00   0.50    0.37    --  111.82  45.00 120.00  176
 39  ω     85.00 111.00   0.50    0.37    --  111.82  61.00 150.00   52
 40  ω     13.00 116.00   0.50    0.09    --   39.20  53.00  91.00  206
 41  ω     32.00  63.00   0.50    0.37    --  111.82   0.00 -90.00   62
 42  ω     84.00 145.00   0.50    0.37    --  111.82  45.00-120.00  122
 43  ω    149.00 174.00   0.50    0.37    --  111.82  45.00-120.00   50
 44  ω    145.00 170.00   0.50    0.37    --  111.82  30.00-180.00   50
 45  ω     80.00 130.00   0.50    0.37    --  111.82  30.00-180.00  100
 46  ω    110.00 135.00   0.50    0.37    --  111.82   0.00 -90.00   50
 47  ω    148.00 174.00   0.50    0.37    --  111.82   0.00 -90.00   52
 48  ω    117.00 154.00   0.50    0.37    --  111.82 111.00  60.00   74
 49  ω     84.00 163.00   0.50    0.37    --  111.82 111.00  30.00  158
 50  ω     44.00 113.00   0.50    0.09    --   39.20 179.00 -90.00  138
 51  ω     42.00  92.00   0.50    0.37    --  111.82 179.00 -60.00  100
 52  ω    118.00 143.00   0.50    0.37    --  111.82 179.00 -60.00   50
 53  ω   -116.00 -71.00   0.50    0.09    --  -39.20 -53.00 -52.00   90
 54  ω   -101.00 -76.00   0.50    0.09    --  -52.00 -53.00 -52.00   50
 55  ω   -124.00 -49.00   0.50    0.09    --  -39.20-179.00 -90.00  150
 56  ω   -131.00 -88.00   0.50    0.09    --  -52.00 -94.00-150.00   86
 57  ω    -53.00 -16.00   0.50    0.09    --  -39.20 -53.00 -52.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0168685000
_diffrn_orient_matrix_UB_12      0.1088174000
_diffrn_orient_matrix_UB_13      -0.0537011000
_diffrn_orient_matrix_UB_21      -0.1282465000
_diffrn_orient_matrix_UB_22      0.0333847000
_diffrn_orient_matrix_UB_23      -0.0191478000
_diffrn_orient_matrix_UB_31      -0.0310698000
_diffrn_orient_matrix_UB_32      0.0590743000
_diffrn_orient_matrix_UB_33      0.0683248000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9300
_reflns_number_total             10372
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.992
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         10372
_refine_ls_number_restraints     325
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1643P)²+3.2703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2080
_refine_ls_wR_factor_ref         0.2158
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C46A-C45A = C46-C45
 1.5 with sigma of 0.01
 N9-C50 = N9A-C50A
 1.15 with sigma of 0.01
 C51-C50 = C51A-C50A
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
P1 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim P1A \\sim O5A \\sim O6A \\sim O7A
\\sim O8A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C45A \\sim N7A \\sim C46A \\sim N7 \\sim C45 \\sim C46: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C43 \\sim N6 \\sim C44 \\sim C43A \\sim N6A \\sim C44A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
N9 \\sim C50 \\sim C51 \\sim C50A \\sim C51A \\sim N9A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(N9A) \\sim Ueq, Uanis(C50A) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(N9)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Same fragment restrains
{P1A, O5A, O6A, O7A, O8A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{P1, O5, O6, O7, O8}
{N6A, C43A, C44A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{N6, C43, C44}
{N7A, C45A, C46A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{N7, C45, C46}
{N9A, C50A, C51A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N9, C50, C51}
5. Others
 Sof(P1A)=Sof(O5A)=Sof(H5AA)=Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(H8A)=1-FVAR(1)
 Sof(P1)=Sof(O5)=Sof(H5A)=Sof(O6)=Sof(O7)=Sof(O8)=Sof(H8)=FVAR(1)
 Sof(N7A)=Sof(C45A)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(2)
 Sof(N7)=Sof(C45)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(2)
 Sof(N6A)=Sof(C43A)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(3)
 Sof(N6)=Sof(C43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(3)
 Sof(N9A)=Sof(C50A)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(4)
 Sof(N9)=Sof(C50)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(4)
6.a Riding coordinates:
 O5A(H5AA), O8A(H8A), C51(H51A,H51B,H51C), C51A(H51D,H51E,H51F)
6.b Rotating group:
 N2(H2A,H2B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C5(H5), C11(H11), C12(H12), C13(H13), C17(H17),
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C32(H32), C33(H33),
  C34(H34), C38(H38), C40(H40), C41(H41)
6.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C42(H42A,H42B,H42C), C48(H48A,H48B,H48C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C44A(H44D,H44E,H44F), C46A(H46D,H46E,H46F)
6.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O5(H5A), O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_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
Pd1 Pd 0.28223(2) 1.20048(2) 0.78101(2) 0.02788(14) Uani 1 1 d . . . . .
O1 O 0.6347(5) 0.7249(4) 0.6332(2) 0.0624(13) Uani 1 1 d . . . . .
H1 H 0.664933 0.731379 0.588212 0.094 Uiso 1 1 calc R U . . .
N1 N 0.1400(3) 1.1457(3) 0.7750(2) 0.0286(7) Uani 1 1 d . . . . .
N2 N 0.2351(4) 0.8777(4) 0.5063(3) 0.0419(9) Uani 1 1 d . . . . .
H2A H 0.267698 0.894954 0.459796 0.050 Uiso 1 1 d R U . . .
H2B H 0.217682 0.936674 0.527320 0.050 Uiso 1 1 d R U . . .
N3 N 0.5689(3) 0.7532(3) 0.2163(2) 0.0314(7) Uani 1 1 d . . . . .
N4 N 0.3513(3) 1.0513(3) 0.8525(2) 0.0292(7) Uani 1 1 d . . . . .
N5 N 0.7890(3) 0.6504(3) 0.2904(2) 0.0292(7) Uani 1 1 d . . . . .
C1 C 0.0459(4) 1.1681(4) 0.8230(3) 0.0333(9) Uani 1 1 d . . . . .
H1A H 0.045076 1.212117 0.859317 0.040 Uiso 1 1 calc R U . . .
C2 C -0.0487(4) 1.1284(5) 0.8201(3) 0.0393(10) Uani 1 1 d . . . . .
H2 H -0.114697 1.145984 0.853601 0.047 Uiso 1 1 calc R U . . .
C3 C -0.0470(4) 1.0624(5) 0.7681(3) 0.0382(10) Uani 1 1 d . . . . .
H3 H -0.111337 1.033396 0.766289 0.046 Uiso 1 1 calc R U . . .
C4 C 0.0494(4) 1.0392(4) 0.7185(3) 0.0331(9) Uani 1 1 d . . . . .
C5 C 0.1418(4) 1.0831(4) 0.7238(2) 0.0308(8) Uani 1 1 d . . . . .
H5 H 0.208186 1.068210 0.690080 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0524(4) 0.9752(4) 0.6615(3) 0.0322(9) Uani 1 1 d . . . . .
C7 C 0.0485(4) 0.9250(4) 0.6134(3) 0.0324(9) Uani 1 1 d . . . . .
C8 C 0.0424(4) 0.8683(4) 0.5539(3) 0.0304(8) Uani 1 1 d . . . . .
C9 C 0.1380(4) 0.8463(4) 0.5016(3) 0.0320(9) Uani 1 1 d . . . . .
C10 C 0.1291(4) 0.7905(4) 0.4426(3) 0.0317(9) Uani 1 1 d . . . . .
C11 C 0.0271(4) 0.7610(4) 0.4375(3) 0.0333(9) Uani 1 1 d . . . . .
H11 H 0.022176 0.723038 0.398576 0.040 Uiso 1 1 calc R U . . .
C12 C -0.0677(4) 0.7862(4) 0.4883(3) 0.0336(9) Uani 1 1 d . . . . .
H12 H -0.137397 0.767553 0.483201 0.040 Uiso 1 1 calc R U . . .
C13 C -0.0588(4) 0.8385(4) 0.5463(3) 0.0326(9) Uani 1 1 d . . . . .
H13 H -0.122735 0.854607 0.581585 0.039 Uiso 1 1 calc R U . . .
C14 C 0.2233(4) 0.7684(4) 0.3873(3) 0.0326(9) Uani 1 1 d . . . . .
C15 C 0.2997(4) 0.7529(4) 0.3395(3) 0.0352(9) Uani 1 1 d . . . . .
C16 C 0.3843(4) 0.7380(4) 0.2769(3) 0.0345(9) Uani 1 1 d . . . . .
C17 C 0.4911(4) 0.7617(4) 0.2764(3) 0.0308(8) Uani 1 1 d . . . . .
H17 H 0.509454 0.784368 0.319634 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5425(5) 0.7221(5) 0.1551(3) 0.0443(12) Uani 1 1 d . . . . .
H18 H 0.597320 0.716413 0.112787 0.053 Uiso 1 1 calc R U . . .
C19 C 0.4389(5) 0.6982(6) 0.1516(3) 0.0519(14) Uani 1 1 d . . . . .
H19 H 0.422352 0.676767 0.107297 0.062 Uiso 1 1 calc R U . . .
C20 C 0.3585(5) 0.7057(5) 0.2131(3) 0.0453(12) Uani 1 1 d . . . . .
H20 H 0.286551 0.688927 0.211662 0.054 Uiso 1 1 calc R U . . .
C21 C 0.2585(5) 1.1235(5) 0.9672(3) 0.0461(12) Uani 1 1 d . . . . .
H21A H 0.182989 1.107133 0.981565 0.069 Uiso 1 1 calc R U . . .
H21B H 0.248668 1.195245 0.930425 0.069 Uiso 1 1 calc R U . . .
H21C H 0.293472 1.126680 1.013463 0.069 Uiso 1 1 calc R U . . .
C22 C 0.3358(4) 1.0333(4) 0.9304(3) 0.0327(9) Uani 1 1 d . . . . .
C23 C 0.3893(4) 0.9319(4) 0.9755(3) 0.0386(10) Uani 1 1 d . . . . .
H23 H 0.380087 0.920336 1.030173 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4561(5) 0.8472(4) 0.9418(3) 0.0383(10) Uani 1 1 d . . . . .
H24 H 0.492090 0.777244 0.972687 0.046 Uiso 1 1 calc R U . . .
C25 C 0.4696(4) 0.8666(4) 0.8610(3) 0.0337(9) Uani 1 1 d . . . . .
C26 C 0.4160(4) 0.9691(4) 0.8187(3) 0.0313(9) Uani 1 1 d . . . . .
H26 H 0.424600 0.982589 0.763931 0.038 Uiso 1 1 calc R U . . .
C27 C 0.5414(4) 0.7827(4) 0.8230(3) 0.0363(9) Uani 1 1 d . . . . .
C28 C 0.6046(4) 0.7129(4) 0.7924(3) 0.0361(9) Uani 1 1 d . . . . .
C29 C 0.6855(4) 0.6289(4) 0.7602(3) 0.0358(9) Uani 1 1 d . . . . .
C30 C 0.6996(5) 0.6369(4) 0.6799(3) 0.0394(10) Uani 1 1 d . . . . .
C31 C 0.7823(4) 0.5524(4) 0.6503(3) 0.0353(9) Uani 1 1 d . . . . .
C32 C 0.8511(4) 0.4647(4) 0.7017(3) 0.0371(10) Uani 1 1 d . . . . .
H32 H 0.908934 0.409763 0.681922 0.045 Uiso 1 1 calc R U . . .
C33 C 0.8363(4) 0.4565(4) 0.7811(3) 0.0367(10) Uani 1 1 d . . . . .
H33 H 0.882806 0.396077 0.815347 0.044 Uiso 1 1 calc R U . . .
C34 C 0.7529(4) 0.5376(4) 0.8095(3) 0.0348(9) Uani 1 1 d . . . . .
H34 H 0.741094 0.531215 0.863818 0.042 Uiso 1 1 calc R U . . .
C35 C 0.7973(4) 0.5546(4) 0.5692(3) 0.0370(10) Uani 1 1 d . . . . .
C36 C 0.8107(4) 0.5527(4) 0.5016(3) 0.0363(10) Uani 1 1 d . . . . .
C37 C 0.8246(4) 0.5515(4) 0.4215(3) 0.0342(9) Uani 1 1 d . . . . .
C38 C 0.7798(4) 0.6463(4) 0.3666(3) 0.0320(9) Uani 1 1 d . . . . .
H38 H 0.740332 0.712106 0.383908 0.038 Uiso 1 1 calc R U . . .
C39 C 0.8436(4) 0.5571(4) 0.2634(3) 0.0342(9) Uani 1 1 d . . . . .
C40 C 0.8912(5) 0.4594(4) 0.3158(3) 0.0417(11) Uani 1 1 d . . . . .
H40 H 0.930330 0.394403 0.297378 0.050 Uiso 1 1 calc R U . . .
C41 C 0.8822(5) 0.4559(4) 0.3938(3) 0.0414(11) Uani 1 1 d . . . . .
H41 H 0.915023 0.388888 0.429000 0.050 Uiso 1 1 calc R U . . .
C42 C 0.8512(5) 0.5624(5) 0.1777(3) 0.0479(12) Uani 1 1 d . . . . .
H42A H 0.900762 0.611231 0.151897 0.072 Uiso 1 1 calc R U . . .
H42B H 0.773833 0.591927 0.157474 0.072 Uiso 1 1 calc R U . . .
H42C H 0.884095 0.487533 0.167960 0.072 Uiso 1 1 calc R U . . .
S1 S 0.15231(12) 0.70277(12) 0.99705(8) 0.0477(3) Uani 1 1 d . . . . .
F1 F 0.1847(4) 0.8702(5) 0.8853(3) 0.0808(13) Uani 1 1 d . . . . .
F2 F 0.0081(4) 0.8687(4) 0.9142(3) 0.0921(16) Uani 1 1 d . . . . .
F3 F 0.1030(6) 0.9180(4) 0.9886(3) 0.0990(17) Uani 1 1 d . . . . .
O2 O 0.1665(6) 0.6402(5) 0.9378(4) 0.0864(18) Uani 1 1 d . . . . .
O3 O 0.2526(6) 0.7002(5) 1.0322(4) 0.0882(19) Uani 1 1 d . . . . .
O4 O 0.0545(5) 0.6939(4) 1.0481(3) 0.0604(11) Uani 1 1 d . . . . .
C49 C 0.1095(6) 0.8491(6) 0.9419(4) 0.0603(16) Uani 1 1 d . . . . .
N8 N 0.3200(5) 1.0017(5) 0.1600(3) 0.0521(11) Uani 1 1 d . . . . .
C47 C 0.3007(5) 1.0283(5) 0.2172(3) 0.0447(12) Uani 1 1 d . . . . .
C48 C 0.2750(6) 1.0610(6) 0.2916(4) 0.0576(15) Uani 1 1 d . . . . .
H48A H 0.243231 1.141758 0.283148 0.086 Uiso 1 1 calc R U . . .
H48B H 0.345993 1.039851 0.319685 0.086 Uiso 1 1 calc R U . . .
H48C H 0.218405 1.023282 0.321835 0.086 Uiso 1 1 calc R U . . .
P1 P 0.5799(3) 0.9060(3) 0.42500(18) 0.0360(7) Uani 0.652(8) 1 d D U P A 1
O5 O 0.6118(10) 0.7843(8) 0.4816(5) 0.093(3) Uani 0.652(8) 1 d D U P A 1
H5A H 0.608936 0.791139 0.527523 0.139 Uiso 0.652(8) 1 calc R U P A 1
O6 O 0.6412(6) 0.9721(7) 0.4560(4) 0.0563(19) Uani 0.652(8) 1 d D U P A 1
O7 O 0.621(2) 0.8818(16) 0.3490(8) 0.034(3) Uani 0.652(8) 1 d D U P A 1
O8 O 0.4423(9) 0.9566(12) 0.4284(10) 0.064(4) Uani 0.652(8) 1 d D U P A 1
H8 H 0.413305 0.924445 0.469332 0.096 Uiso 0.652(8) 1 calc R U P A 1
N6 N 0.082(5) 0.287(4) 1.170(3) 0.077(6) Uani 0.29(2) 1 d D U P B 1
C43 C 0.120(4) 0.322(3) 1.097(2) 0.084(6) Uani 0.29(2) 1 d D U P B 1
C44 C 0.104(4) 0.418(3) 1.038(2) 0.098(8) Uani 0.29(2) 1 d D U P B 1
H44A H 0.055234 0.410891 0.999234 0.147 Uiso 0.29(2) 1 calc R U P B 1
H44B H 0.178778 0.425722 1.013198 0.147 Uiso 0.29(2) 1 calc R U P B 1
H44C H 0.065901 0.482897 1.059269 0.147 Uiso 0.29(2) 1 calc R U P B 1
N7 N 0.327(2) 0.383(2) 0.9944(18) 0.104(6) Uani 0.505(19) 1 d D U P C -1
C45 C 0.392(2) 0.449(2) 0.9748(17) 0.095(5) Uani 0.505(19) 1 d D U P C -1
C46 C 0.457(2) 0.5387(18) 0.9547(18) 0.112(6) Uani 0.505(19) 1 d D U P C -1
H46A H 0.441206 0.581472 0.902025 0.168 Uiso 0.505(19) 1 calc R U P C -1
H46B H 0.540455 0.504384 0.958076 0.168 Uiso 0.505(19) 1 calc R U P C -1
H46C H 0.432840 0.588544 0.990976 0.168 Uiso 0.505(19) 1 calc R U P C -1
P1A P 0.5669(5) 0.9517(7) 0.4070(4) 0.0448(15) Uani 0.348(8) 1 d D U P A 2
O5A O 0.549(2) 1.0818(12) 0.3669(12) 0.122(7) Uani 0.348(8) 1 d D U P A 2
H5AA H 0.583717 1.112582 0.390489 0.183 Uiso 0.348(8) 1 d R U P A 2
O6A O 0.4543(13) 0.928(2) 0.4374(12) 0.046(4) Uani 0.348(8) 1 d D U P A 2
O7A O 0.626(4) 0.897(3) 0.3448(15) 0.040(6) Uani 0.348(8) 1 d D U P A 2
O8A O 0.6443(16) 0.9016(19) 0.4819(9) 0.092(4) Uani 0.348(8) 1 d D U P A 2
H8A H 0.627603 0.845636 0.511499 0.139 Uiso 0.348(8) 1 d R U P A 2
N6A N 0.0575(9) 0.2622(9) 1.2177(7) 0.073(3) Uani 0.71(2) 1 d D U P B 2
C43A C 0.084(2) 0.310(2) 1.1456(11) 0.082(5) Uani 0.71(2) 1 d D U P B 2
C44A C 0.1088(13) 0.3639(15) 1.0701(7) 0.075(4) Uani 0.71(2) 1 d D U P B 2
H44D H 0.061091 0.349505 1.034341 0.112 Uiso 0.71(2) 1 calc R U P B 2
H44E H 0.190631 0.335385 1.056130 0.112 Uiso 0.71(2) 1 calc R U P B 2
H44F H 0.092378 0.444213 1.066920 0.112 Uiso 0.71(2) 1 calc R U P B 2
N7A N 0.3626(16) 0.3983(16) 0.9898(15) 0.065(4) Uani 0.495(19) 1 d D U P C -2
C45A C 0.399(2) 0.4776(16) 0.9488(13) 0.084(4) Uani 0.495(19) 1 d D U P C -2
C46A C 0.429(2) 0.5678(16) 0.8859(15) 0.101(6) Uani 0.495(19) 1 d D U P C -2
H46D H 0.388013 0.574824 0.839610 0.151 Uiso 0.495(19) 1 calc R U P C -2
H46E H 0.512339 0.549099 0.873927 0.151 Uiso 0.495(19) 1 calc R U P C -2
H46F H 0.405916 0.638426 0.903038 0.151 Uiso 0.495(19) 1 calc R U P C -2
N9 N 0.574(2) 0.448(3) 0.3794(18) 0.137(7) Uani 0.438(11) 1 d D U P D 1
C50 C 0.557(3) 0.419(3) 0.4459(19) 0.153(9) Uani 0.438(11) 1 d D U P D 1
C51 C 0.490(3) 0.440(3) 0.5194(18) 0.152(9) Uani 0.438(11) 1 d D U P D 1
H51A H 0.433103 0.396577 0.523592 0.228 Uiso 0.438(11) 1 d R U P D 1
H51B H 0.543693 0.406977 0.560992 0.228 Uiso 0.438(11) 1 d R U P D 1
H51C H 0.449893 0.516787 0.523542 0.228 Uiso 0.438(11) 1 d R U P D 1
N9A N 0.5983(19) 0.455(2) 0.3020(17) 0.157(7) Uani 0.562(11) 1 d D U P D 2
C50A C 0.637(3) 0.383(2) 0.2694(18) 0.158(8) Uani 0.562(11) 1 d D U P D 2
C51A C 0.715(3) 0.271(2) 0.2632(17) 0.157(9) Uani 0.562(11) 1 d D U P D 2
H51D H 0.668555 0.217582 0.284074 0.235 Uiso 0.562(11) 1 d R U P D 2
H51E H 0.736375 0.270602 0.208734 0.235 Uiso 0.562(11) 1 d R U P D 2
H51F H 0.784805 0.251322 0.292344 0.235 Uiso 0.562(11) 1 d R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.036(4) . ?
Pd1 N3 2.039(4) 2_676 ?
Pd1 N4 2.046(4) . ?
Pd1 N5 2.051(4) 2_676 ?
O1 H1 0.8400 . ?
O1 C30 1.340(6) . ?
N1 C1 1.352(6) . ?
N1 C5 1.343(6) . ?
N2 H2A 0.8837 . ?
N2 H2B 0.8837 . ?
N2 C9 1.350(6) . ?
N3 C17 1.350(6) . ?
N3 C18 1.340(6) . ?
N4 C22 1.354(6) . ?
N4 C26 1.352(6) . ?
N5 C38 1.340(6) . ?
N5 C39 1.365(6) . ?
C1 H1A 0.9500 . ?
C1 C2 1.373(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(7) . ?
C4 C5 1.393(7) . ?
C4 C6 1.437(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.196(7) . ?
C7 C8 1.435(6) . ?
C8 C9 1.410(6) . ?
C8 C13 1.398(6) . ?
C9 C10 1.429(6) . ?
C10 C11 1.394(7) . ?
C10 C14 1.433(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.193(7) . ?
C15 C16 1.438(6) . ?
C16 C17 1.395(7) . ?
C16 C20 1.387(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.372(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(8) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.506(7) . ?
C22 C23 1.384(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(7) . ?
C25 C26 1.374(7) . ?
C25 C27 1.439(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.202(7) . ?
C28 C29 1.428(7) . ?
C29 C30 1.406(7) . ?
C29 C34 1.399(7) . ?
C30 C31 1.418(7) . ?
C31 C32 1.402(7) . ?
C31 C35 1.432(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.203(7) . ?
C36 C37 1.424(7) . ?
C37 C38 1.387(7) . ?
C37 C41 1.402(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(7) . ?
C39 C42 1.508(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(7) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
S1 O2 1.438(6) . ?
S1 O3 1.408(5) . ?
S1 O4 1.421(5) . ?
S1 C49 1.859(7) . ?
F1 C49 1.310(8) . ?
F2 C49 1.305(8) . ?
F3 C49 1.328(9) . ?
N8 C47 1.130(8) . ?
C47 C48 1.459(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
P1 O5 1.616(9) . ?
P1 O6 1.485(7) . ?
P1 O7 1.465(7) . ?
P1 O8 1.607(11) . ?
O5 H5A 0.8400 . ?
O8 H8 0.8400 . ?
N6 C43 1.35(3) . ?
C43 C44 1.40(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N7 C45 1.274(18) . ?
C45 C46 1.508(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
P1A O5A 1.612(12) . ?
P1A O6A 1.486(11) . ?
P1A O7A 1.465(9) . ?
P1A O8A 1.615(13) . ?
O5A H5AA 0.8399 . ?
O8A H8A 0.8401 . ?
N6A C43A 1.33(2) . ?
C43A C44A 1.40(2) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
N7A C45A 1.253(17) . ?
C45A C46A 1.498(8) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
N9 C50 1.168(8) . ?
C50 C51 1.504(8) . ?
C50 C51 1.95(6) 2_666 ?
C51 C51 1.59(7) 2_666 ?
C51 H51A 0.9800 . ?
C51 H51B 0.9802 . ?
C51 H51C 0.9801 . ?
N9A C50A 1.164(8) . ?
C50A C51A 1.502(8) . ?
C51A H51D 0.9799 . ?
C51A H51E 0.9801 . ?
C51A H51F 0.9801 . ?

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
N1 Pd1 N3 176.13(14) . 2_676 ?
N1 Pd1 N4 88.87(15) . . ?
N1 Pd1 N5 90.45(15) . 2_676 ?
N3 Pd1 N4 89.32(15) 2_676 . ?
N3 Pd1 N5 91.37(15) 2_676 2_676 ?
N4 Pd1 N5 179.29(13) . 2_676 ?
C30 O1 H1 109.5 . . ?
C1 N1 Pd1 121.4(3) . . ?
C5 N1 Pd1 118.9(3) . . ?
C5 N1 C1 119.7(4) . . ?
H2A N2 H2B 108.9 . . ?
C9 N2 H2A 110.3 . . ?
C9 N2 H2B 109.4 . . ?
C17 N3 Pd1 118.4(3) . 2_676 ?
C18 N3 Pd1 122.5(3) . 2_676 ?
C18 N3 C17 119.0(4) . . ?
C22 N4 Pd1 123.0(3) . . ?
C26 N4 Pd1 117.0(3) . . ?
C26 N4 C22 120.0(4) . . ?
C38 N5 Pd1 117.4(3) . 2_676 ?
C38 N5 C39 119.8(4) . . ?
C39 N5 Pd1 122.7(3) . 2_676 ?
N1 C1 H1A 119.4 . . ?
N1 C1 C2 121.3(4) . . ?
C2 C1 H1A 119.4 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.0(4) . . ?
C3 C4 C6 121.2(4) . . ?
C5 C4 C6 120.8(4) . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C7 C6 C4 176.3(5) . . ?
C6 C7 C8 178.1(5) . . ?
C9 C8 C7 119.4(4) . . ?
C13 C8 C7 120.3(4) . . ?
C13 C8 C9 120.3(4) . . ?
N2 C9 C8 121.3(4) . . ?
N2 C9 C10 120.5(4) . . ?
C8 C9 C10 118.2(4) . . ?
C9 C10 C14 120.1(4) . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 C14 120.1(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.3(4) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(4) . . ?
C13 C12 H12 120.5 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.3(4) . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C10 177.8(5) . . ?
C14 C15 C16 175.0(5) . . ?
C17 C16 C15 121.3(4) . . ?
C20 C16 C15 120.3(4) . . ?
C20 C16 C17 118.3(4) . . ?
N3 C17 C16 121.9(4) . . ?
N3 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
N3 C18 H18 118.9 . . ?
N3 C18 C19 122.2(5) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(5) . . ?
C20 C19 H19 120.3 . . ?
C16 C20 H20 120.4 . . ?
C19 C20 C16 119.2(5) . . ?
C19 C20 H20 120.4 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N4 C22 C21 119.5(4) . . ?
N4 C22 C23 119.9(4) . . ?
C23 C22 C21 120.5(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.6(5) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 C27 120.9(4) . . ?
C26 C25 C24 118.6(4) . . ?
C26 C25 C27 120.4(4) . . ?
N4 C26 C25 122.1(4) . . ?
N4 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C28 C27 C25 177.7(5) . . ?
C27 C28 C29 175.9(5) . . ?
C30 C29 C28 121.2(4) . . ?
C34 C29 C28 119.2(4) . . ?
C34 C29 C30 119.6(4) . . ?
O1 C30 C29 118.9(4) . . ?
O1 C30 C31 121.8(4) . . ?
C29 C30 C31 119.3(4) . . ?
C30 C31 C35 121.6(4) . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 C35 119.3(4) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.3(4) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(4) . . ?
C34 C33 H33 120.5 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.5(4) . . ?
C33 C34 H34 119.3 . . ?
C36 C35 C31 177.9(5) . . ?
C35 C36 C37 179.1(6) . . ?
C38 C37 C36 120.8(4) . . ?
C38 C37 C41 116.6(4) . . ?
C41 C37 C36 122.6(4) . . ?
N5 C38 C37 123.7(4) . . ?
N5 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
N5 C39 C40 119.1(4) . . ?
N5 C39 C42 119.2(4) . . ?
C40 C39 C42 121.7(4) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(5) . . ?
C41 C40 H40 119.6 . . ?
C37 C41 H41 120.0 . . ?
C40 C41 C37 120.0(5) . . ?
C40 C41 H41 120.0 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O2 S1 C49 102.6(4) . . ?
O3 S1 O2 117.2(4) . . ?
O3 S1 O4 115.4(4) . . ?
O3 S1 C49 102.6(3) . . ?
O4 S1 O2 113.5(3) . . ?
O4 S1 C49 102.5(3) . . ?
F1 C49 S1 111.7(5) . . ?
F1 C49 F3 107.8(6) . . ?
F2 C49 S1 109.8(5) . . ?
F2 C49 F1 109.5(6) . . ?
F2 C49 F3 108.4(7) . . ?
F3 C49 S1 109.6(5) . . ?
N8 C47 C48 179.0(7) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O6 P1 O5 104.2(6) . . ?
O6 P1 O8 111.9(7) . . ?
O7 P1 O5 102.6(9) . . ?
O7 P1 O6 116.8(10) . . ?
O7 P1 O8 111.0(12) . . ?
O8 P1 O5 109.6(7) . . ?
P1 O5 H5A 109.5 . . ?
P1 O8 H8 109.5 . . ?
N6 C43 C44 140(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N7 C45 C46 173(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5A P1A O8A 118.4(13) . . ?
O6A P1A O5A 110.4(13) . . ?
O6A P1A O8A 102.1(12) . . ?
O7A P1A O5A 102.4(18) . . ?
O7A P1A O6A 116(2) . . ?
O7A P1A O8A 108.0(17) . . ?
P1A O5A H5AA 110.9 . . ?
P1A O8A H8A 114.0 . . ?
N6A C43A C44A 178(2) . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
N7A C45A C46A 167(3) . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
N9 C50 C51 150(3) . . ?
N9 C50 C51 103(3) . 2_666 ?
C51 C50 C51 53(2) . 2_666 ?
C50 C51 C50 127(2) . 2_666 ?
C50 C51 C51 78(3) . 2_666 ?
C50 C51 H51A 118.6 2_666 . ?
C50 C51 H51A 101.7 . . ?
C50 C51 H51B 106.4 . . ?
C50 C51 H51B 91.4 2_666 . ?
C50 C51 H51C 18.1 2_666 . ?
C50 C51 H51C 119.9 . . ?
C51 C51 C50 49.0(16) 2_666 2_666 ?
C51 C51 H51A 141.4 2_666 . ?
C51 C51 H51B 107.3 2_666 . ?
C51 C51 H51C 45.7 2_666 . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N9A C50A C51A 153(3) . . ?
C50A C51A H51D 105.7 . . ?
C50A C51A H51E 109.2 . . ?
C50A C51A H51F 113.3 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 C2 -178.2(4) . . . . ?
Pd1 N1 C5 C4 177.5(3) . . . . ?
Pd1 N3 C17 C16 176.2(4) 2_676 . . . ?
Pd1 N3 C18 C19 -175.6(5) 2_676 . . . ?
Pd1 N4 C22 C21 3.9(6) . . . . ?
Pd1 N4 C22 C23 -177.1(4) . . . . ?
Pd1 N4 C26 C25 177.9(4) . . . . ?
Pd1 N5 C38 C37 -179.4(4) 2_676 . . . ?
Pd1 N5 C39 C40 179.1(4) 2_676 . . . ?
Pd1 N5 C39 C42 -0.7(6) 2_676 . . . ?
O1 C30 C31 C32 177.3(5) . . . . ?
O1 C30 C31 C35 -2.7(8) . . . . ?
N1 C1 C2 C3 1.1(8) . . . . ?
N2 C9 C10 C11 -178.5(4) . . . . ?
N2 C9 C10 C14 -0.6(7) . . . . ?
N3 C18 C19 C20 -0.3(10) . . . . ?
N4 C22 C23 C24 -1.9(8) . . . . ?
N5 C39 C40 C41 0.9(8) . . . . ?
C1 N1 C5 C4 -0.4(7) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C2 C3 C4 C6 -177.3(5) . . . . ?
C3 C4 C5 N1 0.4(7) . . . . ?
C5 N1 C1 C2 -0.3(7) . . . . ?
C6 C4 C5 N1 178.1(4) . . . . ?
C7 C8 C9 N2 -0.1(7) . . . . ?
C7 C8 C9 C10 -179.5(4) . . . . ?
C7 C8 C13 C12 178.5(4) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C8 C9 C10 C14 178.8(4) . . . . ?
C9 C8 C13 C12 0.7(7) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
C10 C11 C12 C13 -1.9(7) . . . . ?
C11 C12 C13 C8 1.1(7) . . . . ?
C13 C8 C9 N2 177.7(4) . . . . ?
C13 C8 C9 C10 -1.6(7) . . . . ?
C14 C10 C11 C12 -177.0(4) . . . . ?
C15 C16 C17 N3 -176.7(4) . . . . ?
C15 C16 C20 C19 176.2(6) . . . . ?
C17 N3 C18 C19 -0.2(9) . . . . ?
C17 C16 C20 C19 0.0(8) . . . . ?
C18 N3 C17 C16 0.6(7) . . . . ?
C18 C19 C20 C16 0.4(10) . . . . ?
C20 C16 C17 N3 -0.5(7) . . . . ?
C21 C22 C23 C24 177.1(5) . . . . ?
C22 N4 C26 C25 -1.4(7) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
C23 C24 C25 C26 0.1(8) . . . . ?
C23 C24 C25 C27 177.9(5) . . . . ?
C24 C25 C26 N4 0.3(7) . . . . ?
C26 N4 C22 C21 -176.8(5) . . . . ?
C26 N4 C22 C23 2.2(7) . . . . ?
C27 C25 C26 N4 -177.6(4) . . . . ?
C28 C29 C30 O1 -0.6(8) . . . . ?
C28 C29 C30 C31 179.0(5) . . . . ?
C28 C29 C34 C33 -177.0(5) . . . . ?
C29 C30 C31 C32 -2.2(8) . . . . ?
C29 C30 C31 C35 177.8(5) . . . . ?
C30 C29 C34 C33 2.3(8) . . . . ?
C30 C31 C32 C33 2.8(8) . . . . ?
C31 C32 C33 C34 -0.8(8) . . . . ?
C32 C33 C34 C29 -1.7(8) . . . . ?
C34 C29 C30 O1 -179.8(5) . . . . ?
C34 C29 C30 C31 -0.3(8) . . . . ?
C35 C31 C32 C33 -177.2(5) . . . . ?
C36 C37 C38 N5 -179.4(4) . . . . ?
C36 C37 C41 C40 178.9(5) . . . . ?
C38 N5 C39 C40 -1.4(7) . . . . ?
C38 N5 C39 C42 178.8(5) . . . . ?
C38 C37 C41 C40 -0.4(8) . . . . ?
C39 N5 C38 C37 1.0(7) . . . . ?
C39 C40 C41 C37 0.0(9) . . . . ?
C41 C37 C38 N5 -0.1(7) . . . . ?
C42 C39 C40 C41 -179.3(5) . . . . ?
O2 S1 C49 F1 -55.1(6) . . . . ?
O2 S1 C49 F2 66.5(6) . . . . ?
O2 S1 C49 F3 -174.5(5) . . . . ?
O3 S1 C49 F1 67.0(6) . . . . ?
O3 S1 C49 F2 -171.4(6) . . . . ?
O3 S1 C49 F3 -52.5(6) . . . . ?
O4 S1 C49 F1 -173.0(5) . . . . ?
O4 S1 C49 F2 -51.4(6) . . . . ?
O4 S1 C49 F3 67.5(6) . . . . ?
N9 C50 C51 C50 -43(9) . . . 2_666 ?
N9 C50 C51 C51 -43(9) . . . 2_666 ?
C51 C50 C51 C50 -0.002(3) 2_666 . . 2_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.914
_oxdiff_exptl_absorpt_empirical_full_min 0.313

# start Validation Reply Form
_vrf_PLAT973_7141-tym-1-100k_auto 
;
PROBLEM: Check Calcd Positive Resid. Density on       Pd1       1.98 eA-3
RESPONSE: Pd is a heavy element and this alert is often found for molecules
 of this type.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_240226tym
_database_code_depnum_ccdc_archive 'CCDC 2382618'
loop_
_audit_author_name
_audit_author_address
'xuebing Len'
;Shanghai institute of Organic Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C41 H27 N5 Pd), 4(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C88 H57 F12 N11 O12 Pd2 S4'
_chemical_formula_weight         2029.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7975(7)
_cell_length_b                   20.5782(14)
_cell_length_c                   21.7152(13)
_cell_angle_alpha                105.885(4)
_cell_angle_beta                 90.309(3)
_cell_angle_gamma                99.271(4)
_cell_volume                     4997.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.386
_cell_measurement_theta_min      3.051
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1621 before and 0.1055 after correction.
The Ratio of minimum to maximum transmission is 0.4431.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_av_unetI/netI     0.1080
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71144
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.384
_diffrn_reflns_theta_min         3.050
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11680
_reflns_number_total             19029
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.442
_refine_diff_density_min         -1.717
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1311
_refine_ls_number_reflns         19029
_refine_ls_number_restraints     658
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.1307
_refine_ls_restrained_S_all      1.264
_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)+(0.0500P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2896
_refine_ls_wR_factor_ref         0.3120
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C87-F3 = C87-F4 = C87-F5
 1.33 with sigma of 0.02
 C87-S6
 1.82 with sigma of 0.02
 S6-O7 = S6-O8 = S6-O9
 1.44 with sigma of 0.02
 C85-F1 = C85-F2 = C85-F6
 1.33 with sigma of 0.02
 C85-S1
 1.82 with sigma of 0.02
 S1-O1 = S1-O2 = S1-O3
 1.44 with sigma of 0.02
 C86-F7 = C86-F8 = C86-F9
 1.33 with sigma of 0.02
 C86-S2
 1.82 with sigma of 0.02
 S2-O4 = S2-O5 = S2-O6
 1.44 with sigma of 0.02
 O3-O1 = O2-O1 = O3-O2
 2.33 with sigma of 0.01
 F6-F1 = F6-F2 = F2-F1
 2.35 with sigma of 0.01
 F7-C86 = F8-C86 = F9-C86
 1.39 with sigma of 0.01
 S2-F8 = S2-F7 = S2-F9
 2.58 with sigma of 0.01
 C87-O7
 2.58 with sigma of 0.04
 C87-O8
 2.56 with sigma of 0.04
 C87-O9
 2.57 with sigma of 0.04
 C85-O1
 2.58 with sigma of 0.04
 C85-O2
 2.56 with sigma of 0.04
 C85-O3
 2.57 with sigma of 0.04
 C86-O4
 2.58 with sigma of 0.04
 C86-O5
 2.56 with sigma of 0.04
 C86-O6
 2.57 with sigma of 0.04
 C87-F3 \\sim C87-F4 \\sim C87-F5
 with sigma of 0.02
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.04
 S6-F3 \\sim S6-F4 \\sim S6-F5
 with sigma of 0.04
 S6-O7 \\sim S6-O8 \\sim S6-O9
 with sigma of 0.02
 O7-O8 \\sim O8-O9 \\sim O7-O9
 with sigma of 0.04
 C87-O7 \\sim C87-O8 \\sim C87-O9
 with sigma of 0.04
 C85-F1 \\sim C85-F2 \\sim C85-F6
 with sigma of 0.02
 F1-F2 \\sim F2-F6 \\sim F6-F1
 with sigma of 0.04
 S1-F1 \\sim S1-F2 \\sim S1-F6
 with sigma of 0.04
 S1-O1 \\sim S1-O2 \\sim S1-O3
 with sigma of 0.02
 O1-O2 \\sim O2-O3 \\sim O1-O3
 with sigma of 0.04
 C85-O1 \\sim C85-O2 \\sim C85-O3
 with sigma of 0.04
 C86-F7 \\sim C86-F8 \\sim C86-F9
 with sigma of 0.02
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.04
 S2-F7 \\sim S2-F8 \\sim S2-F9
 with sigma of 0.04
 S2-O4 \\sim S2-O5 \\sim S2-O6
 with sigma of 0.02
 O4-O5 \\sim O5-O6 \\sim O4-O6
 with sigma of 0.04
 C86-O4 \\sim C86-O5 \\sim C86-O6
 with sigma of 0.04
 C87-F3 \\sim C2A-F3A
 with sigma of 0.02
 C87-F4 \\sim C2A-F4A
 with sigma of 0.02
 C87-F5 \\sim C2A-F5A
 with sigma of 0.02
 C87-S6 \\sim C2A-S6A
 with sigma of 0.02
 S6-O7 \\sim S6A-O7A
 with sigma of 0.02
 S6-O8 \\sim S6A-O8A
 with sigma of 0.02
 S6-O9 \\sim S6A-O9A
 with sigma of 0.02
 C87-O7 \\sim C2A-O7A
 with sigma of 0.04
 C87-O8 \\sim C2A-O8A
 with sigma of 0.04
 C87-O9 \\sim C2A-O9A
 with sigma of 0.04
 F3-F4 \\sim F3A-F4A
 with sigma of 0.04
 F3-F5 \\sim F3A-F5A
 with sigma of 0.04
 F3-S6 \\sim F3A-S6A
 with sigma of 0.04
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 F4-S6 \\sim F4A-S6A
 with sigma of 0.04
 F5-S6 \\sim F5A-S6A
 with sigma of 0.04
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 O7-O9 \\sim O7A-O9A
 with sigma of 0.04
 O8-O9 \\sim O8A-O9A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S6 \\sim F3 \\sim F4 \\sim F5 \\sim O7 \\sim O8 \\sim O9 \\sim C87: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
S2 \\sim F7 \\sim F8 \\sim F9 \\sim O4 \\sim O5 \\sim O6 \\sim C86: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S1 \\sim F1 \\sim F2 \\sim F6 \\sim O1 \\sim O2 \\sim O3 \\sim C85: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S6 \\sim F3 \\sim F4 \\sim F5 \\sim O7 \\sim O8 \\sim O9 \\sim C87 \\sim S6A
\\sim F3A \\sim F4A \\sim F5A \\sim O7A \\sim O8A \\sim O9A \\sim C2A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 S6, F3, F4, F5, O7, O8, O9, C87
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1, F1, F2, F6, O1, O2, O3, C85
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, F7, F8, F9, O4, O5, O6, C86
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: S1(0.5) F1(0.5) F2(0.5) F6(0.5) O1(0.5) O2(0.5) O3(0.5) C85(0.5)
 S2(0.5) F7(0.5) F8(0.5) F9(0.5) O4(0.5) O5(0.5) O6(0.5) C86(0.5) S6(0.5)
 F3(0.5) F4(0.5) F5(0.5) O7(0.5) O8(0.5) O9(0.5) C87(0.5) S6A(0.5) F3A(0.5)
 F4A(0.5) F5A(0.5) O7A(0.5) O8A(0.5) O9A(0.5) C2A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C14(H14), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C27(H27), C31(H31), C32(H32),
  C33(H33), C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45),
 C47(H47), C51(H51), C52(H52), C53(H53), C55(H55), C59(H59), C60(H60), C61(H61),
  C64(H64), C65(H65), C66(H66), C68(H68), C72(H72), C73(H73), C74(H74),
 C79(H79), C80(H80), C81(H81), C82(H82)
6.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C22(H22a,H22b,H22c), C42(H42a,H42b,H42c), C63(H63a,H63b,
 H63c), C83(H83a,H83b,H83c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.54816(9) 1.31331(5) 0.60788(4) 0.0583(3) Uani 1 1 d . . . . .
N1 N 0.7133(8) 1.3144(5) 0.6333(4) 0.055(2) Uani 1 1 d . . . . .
N2 N 0.4961(8) 1.2930(5) 0.6901(4) 0.054(2) Uani 1 1 d . . . . .
N3 N 0.4056(10) 0.6745(5) 0.4780(5) 0.065(3) Uani 1 1 d . . . . .
N4 N 0.6174(10) 0.6903(6) 0.4150(5) 0.069(3) Uani 1 1 d . . . . .
N5 N 0.3462(9) 0.9622(6) 0.7109(4) 0.064(3) Uani 1 1 d . . . . .
C1 C 0.7525(13) 1.4405(7) 0.6692(7) 0.081(4) Uani 1 1 d . . . . .
H1A H 0.806630 1.476920 0.698747 0.121 Uiso 1 1 calc R U . . .
H1B H 0.675713 1.438907 0.686220 0.121 Uiso 1 1 calc R U . . .
H1C H 0.749993 1.449733 0.627279 0.121 Uiso 1 1 calc R U . . .
C2 C 0.7911(12) 1.3731(6) 0.6618(5) 0.060(3) Uani 1 1 d . . . . .
C3 C 0.9007(11) 1.3701(7) 0.6810(6) 0.064(3) Uani 1 1 d . . . . .
H3 H 0.951929 1.411335 0.700806 0.077 Uiso 1 1 calc R U . . .
C4 C 0.9364(12) 1.3100(7) 0.6723(6) 0.067(3) Uani 1 1 d . . . . .
H4 H 1.012047 1.308653 0.686547 0.080 Uiso 1 1 calc R U . . .
C5 C 0.8606(12) 1.2477(7) 0.6413(6) 0.061(3) Uani 1 1 d . . . . .
C6 C 0.7532(11) 1.2535(6) 0.6233(5) 0.054(3) Uani 1 1 d . . . . .
H6 H 0.702093 1.212571 0.602334 0.065 Uiso 1 1 calc R U . . .
C7 C 0.8992(12) 1.1830(7) 0.6276(6) 0.065(3) Uani 1 1 d . . . . .
C8 C 0.9348(11) 1.1302(7) 0.6175(6) 0.062(3) Uani 1 1 d . . . . .
C9 C 0.9843(12) 1.0686(7) 0.6051(6) 0.062(3) Uani 1 1 d . . . . .
C10 C 1.1061(12) 1.0740(8) 0.6218(6) 0.069(4) Uani 1 1 d . . . . .
H10 H 1.152652 1.117227 0.640833 0.083 Uiso 1 1 calc R U . . .
C11 C 1.1498(13) 1.0159(8) 0.6094(7) 0.074(4) Uani 1 1 d . . . . .
H11 H 1.227268 1.018324 0.623201 0.089 Uiso 1 1 calc R U . . .
C12 C 1.0907(12) 0.9556(8) 0.5790(6) 0.074(4) Uani 1 1 d . . . . .
H12 H 1.127693 0.916528 0.569802 0.089 Uiso 1 1 calc R U . . .
C13 C 0.9707(12) 0.9472(7) 0.5591(5) 0.064(3) Uani 1 1 d . . . . .
C14 C 0.9212(11) 1.0072(7) 0.5746(5) 0.058(3) Uani 1 1 d . . . . .
H14 H 0.842288 1.004401 0.563303 0.070 Uiso 1 1 calc R U . . .
C15 C 0.9080(12) 0.8820(8) 0.5261(6) 0.064(3) Uani 1 1 d . . . . .
C16 C 0.8580(12) 0.8276(9) 0.4979(6) 0.067(4) Uani 1 1 d . . . . .
C17 C 0.7926(12) 0.7604(7) 0.4614(6) 0.064(3) Uani 1 1 d . . . . .
C18 C 0.6796(11) 0.7496(7) 0.4468(6) 0.061(3) Uani 1 1 d . . . . .
H18 H 0.640767 0.787663 0.460393 0.073 Uiso 1 1 calc R U . . .
C19 C 0.8534(12) 0.7046(9) 0.4407(6) 0.080(4) Uani 1 1 d . . . . .
H19 H 0.933709 0.709742 0.449847 0.095 Uiso 1 1 calc R U . . .
C20 C 0.7911(14) 0.6439(9) 0.4072(7) 0.088(5) Uani 1 1 d . . . . .
H20 H 0.829817 0.606210 0.390349 0.105 Uiso 1 1 calc R U . . .
C21 C 0.6727(13) 0.6346(8) 0.3965(7) 0.080(4) Uani 1 1 d . . . . .
C22 C 0.6062(13) 0.5642(8) 0.3611(8) 0.092(5) Uani 1 1 d . . . . .
H22A H 0.545642 0.550121 0.387793 0.138 Uiso 1 1 calc R U . . .
H22B H 0.658738 0.530794 0.351810 0.138 Uiso 1 1 calc R U . . .
H22C H 0.571307 0.566386 0.320765 0.138 Uiso 1 1 calc R U . . .
C23 C 0.4890(11) 1.3441(7) 0.7437(6) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.514303 1.390392 0.743838 0.080 Uiso 1 1 calc R U . . .
C24 C 0.4447(11) 1.3297(7) 0.7989(5) 0.065(3) Uani 1 1 d . . . . .
H24 H 0.440408 1.366160 0.836251 0.078 Uiso 1 1 calc R U . . .
C25 C 0.4081(11) 1.2642(7) 0.7995(6) 0.062(3) Uani 1 1 d . . . . .
H25 H 0.375957 1.254622 0.836759 0.075 Uiso 1 1 calc R U . . .
C26 C 0.4179(10) 1.2098(7) 0.7441(6) 0.060(3) Uani 1 1 d . . . . .
C27 C 0.4632(11) 1.2272(6) 0.6910(6) 0.061(3) Uani 1 1 d . . . . .
H27 H 0.471478 1.191553 0.653688 0.073 Uiso 1 1 calc R U . . .
C28 C 0.3847(11) 1.1416(7) 0.7456(6) 0.065(3) Uani 1 1 d . . . . .
C29 C 0.3644(11) 1.0844(8) 0.7505(6) 0.069(4) Uani 1 1 d . . . . .
C30 C 0.3404(12) 1.0170(7) 0.7620(6) 0.068(3) Uani 1 1 d . . . . .
C31 C 0.3247(15) 1.0127(8) 0.8234(7) 0.087(5) Uani 1 1 d . . . . .
H31 H 0.325197 1.052982 0.857667 0.105 Uiso 1 1 calc R U . . .
C32 C 0.3088(15) 0.9521(9) 0.8343(7) 0.091(5) Uani 1 1 d . . . . .
H32 H 0.298023 0.948360 0.876560 0.110 Uiso 1 1 calc R U . . .
C33 C 0.3079(16) 0.8933(9) 0.7833(7) 0.096(5) Uani 1 1 d . . . . .
H33 H 0.294622 0.849222 0.790370 0.115 Uiso 1 1 calc R U . . .
C34 C 0.3268(13) 0.9004(7) 0.7222(6) 0.068(4) Uani 1 1 d . . . . .
C35 C 0.3342(15) 0.8422(8) 0.6715(6) 0.083(5) Uani 1 1 d . . . . .
C36 C 0.3482(15) 0.7905(8) 0.6321(7) 0.082(4) Uani 1 1 d . . . . .
C37 C 0.3579(13) 0.7277(7) 0.5854(5) 0.070(4) Uani 1 1 d . . . . .
C38 C 0.3911(12) 0.7306(7) 0.5251(6) 0.071(4) Uani 1 1 d . . . . .
H38 H 0.404275 0.773942 0.516352 0.085 Uiso 1 1 calc R U . . .
C39 C 0.3389(15) 0.6665(8) 0.5971(7) 0.086(5) Uani 1 1 d . . . . .
H39 H 0.312230 0.662365 0.637301 0.104 Uiso 1 1 calc R U . . .
C40 C 0.3589(15) 0.6076(8) 0.5488(7) 0.088(5) Uani 1 1 d . . . . .
H40 H 0.349728 0.564182 0.557315 0.105 Uiso 1 1 calc R U . . .
C41 C 0.3911(14) 0.6137(7) 0.4908(6) 0.080(4) Uani 1 1 d . . . . .
H41 H 0.403618 0.574181 0.458449 0.097 Uiso 1 1 calc R U . . .
Pd2 Pd 0.36387(7) 0.70375(4) 1.00448(4) 0.0451(2) Uani 1 1 d . . . . .
N6 N 0.3889(8) 0.6693(5) 0.9094(4) 0.049(2) Uani 1 1 d . . . . .
N7 N 0.5344(9) 0.7072(4) 1.0247(4) 0.049(2) Uani 1 1 d . . . . .
N8 N 0.6624(7) 1.2554(4) 0.8999(4) 0.044(2) Uani 1 1 d . . . . .
N9 N 0.8031(8) 1.3003(5) 1.0180(4) 0.047(2) Uani 1 1 d . . . . .
N10 N 0.6088(8) 0.9071(5) 0.7626(4) 0.052(2) Uani 1 1 d . . . . .
C42 C 0.4909(12) 0.5860(6) 1.0225(6) 0.066(3) Uani 1 1 d . . . . .
H42A H 0.474075 0.562757 0.976833 0.100 Uiso 1 1 calc R U . . .
H42B H 0.419602 0.596861 1.042774 0.100 Uiso 1 1 calc R U . . .
H42C H 0.523938 0.555936 1.043046 0.100 Uiso 1 1 calc R U . . .
C43 C 0.5747(11) 0.6508(5) 1.0301(5) 0.049(3) Uani 1 1 d . . . . .
C44 C 0.6896(11) 0.6546(6) 1.0445(5) 0.056(3) Uani 1 1 d . . . . .
H44 H 0.716536 0.615019 1.049082 0.067 Uiso 1 1 calc R U . . .
C45 C 0.7657(11) 0.7137(7) 1.0522(6) 0.060(3) Uani 1 1 d . . . . .
H45 H 0.845207 0.715594 1.061362 0.072 Uiso 1 1 calc R U . . .
C46 C 0.7239(10) 0.7718(6) 1.0464(5) 0.052(3) Uani 1 1 d . . . . .
C47 C 0.6055(10) 0.7653(6) 1.0334(5) 0.050(3) Uani 1 1 d . . . . .
H47 H 0.575468 0.804612 1.030741 0.060 Uiso 1 1 calc R U . . .
C48 C 0.8033(11) 0.8367(7) 1.0575(6) 0.061(3) Uani 1 1 d . . . . .
C49 C 0.8700(11) 0.8884(7) 1.0666(6) 0.058(3) Uani 1 1 d . . . . .
C50 C 0.9554(11) 0.9486(7) 1.0783(6) 0.059(3) Uani 1 1 d . . . . .
C51 C 1.0698(12) 0.9459(8) 1.0958(7) 0.075(4) Uani 1 1 d . . . . .
H51 H 1.089241 0.903637 1.098292 0.089 Uiso 1 1 calc R U . . .
C52 C 1.1526(11) 1.0028(7) 1.1090(7) 0.072(4) Uani 1 1 d . . . . .
H52 H 1.229307 1.000395 1.120541 0.086 Uiso 1 1 calc R U . . .
C53 C 1.1231(12) 1.0648(7) 1.1054(7) 0.070(4) Uani 1 1 d . . . . .
H53 H 1.179485 1.105248 1.116497 0.084 Uiso 1 1 calc R U . . .
C54 C 1.0119(10) 1.0681(7) 1.0857(6) 0.058(3) Uani 1 1 d . . . . .
C55 C 0.9289(11) 1.0095(7) 1.0731(5) 0.059(3) Uani 1 1 d . . . . .
H55 H 0.852477 1.011540 1.060633 0.071 Uiso 1 1 calc R U . . .
C56 C 0.9849(11) 1.1314(7) 1.0782(6) 0.066(3) Uani 1 1 d . . . . .
C57 C 0.9653(11) 1.1833(7) 1.0689(6) 0.060(3) Uani 1 1 d . . . . .
C58 C 0.9442(10) 1.2446(7) 1.0548(6) 0.057(3) Uani 1 1 d . . . . .
C59 C 0.8318(11) 1.2461(6) 1.0346(5) 0.052(3) Uani 1 1 d . . . . .
H59 H 0.773746 1.207666 1.032422 0.063 Uiso 1 1 calc R U . . .
C60 C 1.0247(11) 1.3014(7) 1.0594(6) 0.064(3) Uani 1 1 d . . . . .
H60 H 1.100215 1.303065 1.075851 0.076 Uiso 1 1 calc R U . . .
C61 C 0.9996(11) 1.3560(6) 1.0412(6) 0.060(3) Uani 1 1 d . . . . .
H61 H 1.057457 1.394239 1.042146 0.072 Uiso 1 1 calc R U . . .
C62 C 0.8872(11) 1.3542(6) 1.0211(5) 0.057(3) Uani 1 1 d . . . . .
C63 C 0.8558(13) 1.4123(7) 0.9968(7) 0.074(4) Uani 1 1 d . . . . .
H63A H 0.820623 1.393476 0.953265 0.111 Uiso 1 1 calc R U . . .
H63B H 0.925414 1.445320 0.996459 0.111 Uiso 1 1 calc R U . . .
H63C H 0.801211 1.435243 1.025156 0.111 Uiso 1 1 calc R U . . .
C64 C 0.3456(12) 0.6040(6) 0.8725(5) 0.059(3) Uani 1 1 d . . . . .
H64 H 0.306768 0.571946 0.892820 0.071 Uiso 1 1 calc R U . . .
C65 C 0.3562(13) 0.5843(6) 0.8095(6) 0.073(4) Uani 1 1 d . . . . .
H65 H 0.325227 0.538686 0.785659 0.088 Uiso 1 1 calc R U . . .
C66 C 0.4125(14) 0.6299(6) 0.7780(6) 0.077(4) Uani 1 1 d . . . . .
H66 H 0.420613 0.615982 0.732981 0.093 Uiso 1 1 calc R U . . .
C67 C 0.4556(11) 0.6951(5) 0.8136(6) 0.055(3) Uani 1 1 d . . . . .
C68 C 0.4422(10) 0.7138(5) 0.8804(5) 0.050(3) Uani 1 1 d . . . . .
H68 H 0.471991 0.759233 0.905159 0.060 Uiso 1 1 calc R U . . .
C69 C 0.5059(13) 0.7470(6) 0.7841(6) 0.066(3) Uani 1 1 d . . . . .
C70 C 0.5514(12) 0.7900(6) 0.7616(6) 0.065(3) Uani 1 1 d . . . . .
C71 C 0.6017(11) 0.8401(6) 0.7309(6) 0.058(3) Uani 1 1 d . . . . .
C72 C 0.6375(15) 0.8192(7) 0.6674(7) 0.091(5) Uani 1 1 d . . . . .
H72 H 0.636705 0.772017 0.646743 0.109 Uiso 1 1 calc R U . . .
C73 C 0.6731(17) 0.8676(8) 0.6364(7) 0.114(7) Uani 1 1 d . . . . .
H73 H 0.690579 0.854545 0.592484 0.136 Uiso 1 1 calc R U . . .
C74 C 0.6831(16) 0.9348(7) 0.6693(7) 0.093(5) Uani 1 1 d . . . . .
H74 H 0.712730 0.969248 0.649371 0.111 Uiso 1 1 calc R U . . .
C75 C 0.6501(12) 0.9531(6) 0.7321(5) 0.059(3) Uani 1 1 d . . . . .
C76 C 0.6544(10) 1.0246(6) 0.7656(5) 0.052(3) Uani 1 1 d . . . . .
C77 C 0.6628(10) 1.0843(6) 0.7890(5) 0.052(3) Uani 1 1 d . . . . .
C78 C 0.6734(10) 1.1569(6) 0.8137(5) 0.050(3) Uani 1 1 d . . . . .
C79 C 0.6519(9) 1.1872(5) 0.8759(5) 0.049(3) Uani 1 1 d . . . . .
H79 H 0.628657 1.158920 0.903058 0.059 Uiso 1 1 calc R U . . .
C80 C 0.7055(10) 1.2000(6) 0.7747(5) 0.050(3) Uani 1 1 d . . . . .
H80 H 0.720914 1.180806 0.731154 0.060 Uiso 1 1 calc R U . . .
C81 C 0.7147(9) 1.2696(6) 0.7985(5) 0.048(3) Uani 1 1 d . . . . .
H81 H 0.734452 1.298761 0.771632 0.058 Uiso 1 1 calc R U . . .
C82 C 0.6949(9) 1.2966(6) 0.8622(5) 0.048(3) Uani 1 1 d . . . . .
H82 H 0.704357 1.344958 0.879795 0.058 Uiso 1 1 calc R U . . .
S1 S 0.5653(9) 1.0935(6) 1.0181(7) 0.155(4) Uani 0.5 1 d D U P A -1
F1 F 0.553(2) 0.9748(14) 0.9174(11) 0.210(9) Uani 0.5 1 d D U P A -1
F2 F 0.633(2) 0.9801(14) 1.0171(13) 0.207(8) Uani 0.5 1 d D U P A -1
F6 F 0.7256(18) 1.0482(15) 0.9561(15) 0.253(10) Uani 0.5 1 d D U P A -1
O1 O 0.5605(15) 1.1465(10) 0.9914(11) 0.134(7) Uani 0.5 1 d D U P A -1
O2 O 0.4569(15) 1.0790(13) 1.0497(13) 0.176(8) Uani 0.5 1 d D U P A -1
O3 O 0.651(2) 1.1223(14) 1.0744(11) 0.221(9) Uani 0.5 1 d D U P A -1
C85 C 0.6177(18) 1.0179(9) 0.9733(10) 0.190(6) Uani 0.5 1 d D U P A -1
S2 S 0.5053(11) 0.9171(5) 0.4698(6) 0.141(4) Uani 0.5 1 d D U P B -1
F7 F 0.636(2) 1.0327(10) 0.4803(14) 0.214(8) Uani 0.5 1 d D U P B -1
F8 F 0.7066(17) 0.9625(16) 0.5259(16) 0.250(10) Uani 0.5 1 d D U P B -1
F9 F 0.567(3) 1.0181(13) 0.5701(10) 0.226(10) Uani 0.5 1 d D U P B -1
O4 O 0.3888(16) 0.9202(14) 0.4885(15) 0.173(8) Uani 0.5 1 d D U P B -1
O5 O 0.485(3) 0.9234(13) 0.4065(9) 0.160(7) Uani 0.5 1 d D U P B -1
O6 O 0.4911(14) 0.8484(6) 0.4578(7) 0.065(4) Uani 0.5 1 d D U P B -1
C86 C 0.6066(17) 0.9835(10) 0.5128(10) 0.188(6) Uani 0.5 1 d D U P B -1
S003 S 1.1815(3) 1.40075(17) 0.80654(17) 0.0652(8) Uani 1 1 d . . . . .
F00G F 0.9613(7) 1.3728(5) 0.8254(4) 0.090(3) Uani 1 1 d . . . . .
F008 F 1.0721(8) 1.3980(5) 0.9100(4) 0.101(3) Uani 1 1 d . . . . .
F013 F 1.0451(9) 1.4779(5) 0.8685(4) 0.110(3) Uani 1 1 d . . . . .
O00H O 1.2765(8) 1.4413(5) 0.8497(5) 0.082(3) Uani 1 1 d . . . . .
O00O O 1.1579(9) 1.4270(5) 0.7536(4) 0.087(3) Uani 1 1 d . . . . .
O00T O 1.1766(9) 1.3283(5) 0.7920(6) 0.097(4) Uani 1 1 d . . . . .
C03B C 1.0591(14) 1.4133(8) 0.8540(6) 0.075(4) Uani 1 1 d . . . . .
S004 S 0.7391(4) 0.5014(2) 0.8611(2) 0.0905(13) Uani 1 1 d . . . . .
F00F F 0.5347(9) 0.5036(5) 0.8688(5) 0.115(3) Uani 1 1 d . . . . .
F00U F 0.6167(12) 0.5380(6) 0.7850(4) 0.146(5) Uani 1 1 d . . . . .
F019 F 0.6431(14) 0.6090(6) 0.8775(5) 0.160(6) Uani 1 1 d . . . . .
O00A O 0.7171(9) 0.4349(5) 0.8234(5) 0.088(3) Uani 1 1 d . . . . .
O00I O 0.7547(9) 0.5162(6) 0.9281(4) 0.088(3) Uani 1 1 d . . . . .
O01D O 0.8365(10) 0.5525(8) 0.8315(6) 0.136(5) Uani 1 1 d . . . . .
C039 C 0.6243(16) 0.5348(10) 0.8476(7) 0.095(5) Uani 1 1 d . . . . .
S6 S 0.6854(15) 0.6094(7) 0.5705(6) 0.179(4) Uani 0.5 1 d D U P C 1
F3 F 0.786(2) 0.6189(15) 0.6648(14) 0.205(7) Uani 0.5 1 d D U P C 1
F4 F 0.636(3) 0.5263(10) 0.6194(14) 0.204(6) Uani 0.5 1 d D U P C 1
F5 F 0.586(2) 0.6342(13) 0.6563(13) 0.189(6) Uani 0.5 1 d D U P C 1
O7 O 0.602(3) 0.6441(15) 0.5516(15) 0.188(7) Uani 0.5 1 d D U P C 1
O8 O 0.795(2) 0.6595(15) 0.5789(14) 0.198(7) Uani 0.5 1 d D U P C 1
O9 O 0.712(3) 0.5473(13) 0.5268(12) 0.196(7) Uani 0.5 1 d D U P C 1
C87 C 0.671(2) 0.5953(10) 0.6466(10) 0.189(5) Uani 0.5 1 d D U P C 1
S6A S 0.6778(16) 0.5990(7) 0.6250(7) 0.188(4) Uani 0.5 1 d D U P D 2
F3A F 0.610(3) 0.5581(13) 0.5151(12) 0.197(7) Uani 0.5 1 d D U P D 2
F4A F 0.809(2) 0.5938(15) 0.5448(13) 0.197(7) Uani 0.5 1 d D U P D 2
F5A F 0.675(3) 0.6729(11) 0.5598(13) 0.180(7) Uani 0.5 1 d D U P D 2
O7A O 0.686(3) 0.6671(12) 0.6730(13) 0.207(7) Uani 0.5 1 d D U P D 2
O8A O 0.565(2) 0.5593(16) 0.6239(16) 0.200(7) Uani 0.5 1 d D U P D 2
O9A O 0.782(2) 0.5769(15) 0.6471(15) 0.183(7) Uani 0.5 1 d D U P D 2
C2A C 0.698(2) 0.6078(11) 0.5481(12) 0.190(5) Uani 0.5 1 d D U P D 2
N11 N 0.9395(11) 1.2293(7) 0.8847(7) 0.080(3) Uani 1 1 d . . . . .
C83 C 1.0531(16) 1.1758(8) 0.7884(7) 0.095(5) Uani 1 1 d . . . . .
H83A H 1.002319 1.155451 0.749728 0.142 Uiso 1 1 calc R U . . .
H83B H 1.089027 1.140132 0.798876 0.142 Uiso 1 1 calc R U . . .
H83C H 1.112891 1.211306 0.780813 0.142 Uiso 1 1 calc R U . . .
C84 C 0.9855(13) 1.2065(7) 0.8422(7) 0.068(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.018(10) . ?
Pd1 N2 2.020(9) . ?
Pd1 N3 2.015(10) 2_676 ?
Pd1 N4 1.997(12) 2_676 ?
N1 C2 1.383(15) . ?
N1 C6 1.371(14) . ?
N2 C23 1.353(15) . ?
N2 C27 1.352(15) . ?
N3 C38 1.352(15) . ?
N3 C41 1.338(16) . ?
N4 C18 1.322(16) . ?
N4 C21 1.376(16) . ?
N5 C30 1.360(16) . ?
N5 C34 1.345(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.496(18) . ?
C2 C3 1.373(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.334(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.432(18) . ?
C5 C6 1.357(17) . ?
C5 C7 1.431(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.192(18) . ?
C8 C9 1.441(18) . ?
C9 C10 1.459(18) . ?
C9 C14 1.350(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.339(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.316(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.447(19) . ?
C13 C14 1.409(18) . ?
C13 C15 1.42(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.177(19) . ?
C16 C17 1.48(2) . ?
C17 C18 1.337(17) . ?
C17 C19 1.422(19) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.35(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.39(2) . ?
C21 C22 1.53(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.395(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.351(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.422(17) . ?
C26 C27 1.384(16) . ?
C26 C28 1.404(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.196(18) . ?
C29 C30 1.46(2) . ?
C30 C31 1.372(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.32(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.40(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(18) . ?
C34 C35 1.404(18) . ?
C35 C36 1.203(19) . ?
C36 C37 1.431(19) . ?
C37 C38 1.384(17) . ?
C37 C39 1.336(19) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.42(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.351(19) . ?
C41 H41 0.9500 . ?
Pd2 N6 2.032(9) . ?
Pd2 N7 2.043(10) . ?
Pd2 N8 2.061(9) 2_677 ?
Pd2 N9 2.010(9) 2_677 ?
N6 C64 1.376(14) . ?
N6 C68 1.328(13) . ?
N7 C43 1.356(13) . ?
N7 C47 1.310(14) . ?
N8 C79 1.342(13) . ?
N8 C82 1.346(12) . ?
N9 C59 1.352(13) . ?
N9 C62 1.350(14) . ?
N10 C71 1.351(14) . ?
N10 C75 1.330(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.496(16) . ?
C43 C44 1.375(16) . ?
C44 H44 0.9500 . ?
C44 C45 1.359(17) . ?
C45 H45 0.9500 . ?
C45 C46 1.399(16) . ?
C46 C47 1.401(15) . ?
C46 C48 1.463(18) . ?
C47 H47 0.9500 . ?
C48 C49 1.185(17) . ?
C49 C50 1.427(18) . ?
C50 C51 1.414(18) . ?
C50 C55 1.373(17) . ?
C51 H51 0.9500 . ?
C51 C52 1.361(18) . ?
C52 H52 0.9500 . ?
C52 C53 1.398(18) . ?
C53 H53 0.9500 . ?
C53 C54 1.395(17) . ?
C54 C55 1.388(17) . ?
C54 C56 1.439(18) . ?
C55 H55 0.9500 . ?
C56 C57 1.197(17) . ?
C57 C58 1.436(17) . ?
C58 C59 1.402(16) . ?
C58 C60 1.362(17) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.363(17) . ?
C61 H61 0.9500 . ?
C61 C62 1.384(17) . ?
C62 C63 1.526(16) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C65 1.331(16) . ?
C65 H65 0.9500 . ?
C65 C66 1.394(17) . ?
C66 H66 0.9500 . ?
C66 C67 1.366(16) . ?
C67 C68 1.412(15) . ?
C67 C69 1.443(16) . ?
C68 H68 0.9500 . ?
C69 C70 1.180(16) . ?
C70 C71 1.431(15) . ?
C71 C72 1.416(16) . ?
C72 H72 0.9500 . ?
C72 C73 1.364(19) . ?
C73 H73 0.9500 . ?
C73 C74 1.36(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.387(16) . ?
C75 C76 1.444(16) . ?
C76 C77 1.182(15) . ?
C77 C78 1.427(16) . ?
C78 C79 1.367(15) . ?
C78 C80 1.398(14) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.369(15) . ?
C81 H81 0.9500 . ?
C81 C82 1.380(15) . ?
C82 H82 0.9500 . ?
S1 O1 1.376(11) . ?
S1 O2 1.482(11) . ?
S1 O3 1.503(12) . ?
S1 C85 1.799(16) . ?
F1 C85 1.424(12) . ?
F2 C85 1.411(12) . ?
F6 C85 1.424(13) . ?
S2 O4 1.442(13) . ?
S2 O5 1.438(13) . ?
S2 O6 1.348(11) . ?
S2 C86 1.712(16) . ?
F7 C86 1.386(8) . ?
F8 C86 1.374(8) . ?
F9 C86 1.379(8) . ?
S003 O00H 1.446(9) . ?
S003 O00O 1.440(9) . ?
S003 O00T 1.429(10) . ?
S003 C03B 1.790(16) . ?
F00G C03B 1.345(17) . ?
F008 C03B 1.350(14) . ?
F013 C03B 1.317(16) . ?
S004 O00A 1.372(10) . ?
S004 O00I 1.406(9) . ?
S004 O01D 1.683(13) . ?
S004 C039 1.672(19) . ?
F00F C039 1.299(19) . ?
F00U C039 1.382(18) . ?
F019 C039 1.47(2) . ?
S6 O7 1.428(13) . ?
S6 O8 1.496(13) . ?
S6 O9 1.448(13) . ?
S6 C87 1.759(17) . ?
F3 C87 1.389(13) . ?
F4 C87 1.372(13) . ?
F5 C87 1.363(13) . ?
S6A O7A 1.489(16) . ?
S6A O8A 1.441(16) . ?
S6A O9A 1.501(16) . ?
S6A C2A 1.74(2) . ?
F3A C2A 1.374(16) . ?
F4A C2A 1.379(16) . ?
F5A C2A 1.366(16) . ?
N11 C84 1.104(17) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C83 C84 1.47(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N2 90.7(4) . . ?
N3 Pd1 N1 90.7(4) 2_676 . ?
N3 Pd1 N2 175.3(4) 2_676 . ?
N4 Pd1 N1 177.7(4) 2_676 . ?
N4 Pd1 N2 87.2(4) 2_676 . ?
N4 Pd1 N3 91.3(4) 2_676 2_676 ?
C2 N1 Pd1 124.4(8) . . ?
C6 N1 Pd1 119.2(8) . . ?
C6 N1 C2 116.3(11) . . ?
C23 N2 Pd1 121.1(9) . . ?
C27 N2 Pd1 119.5(7) . . ?
C27 N2 C23 119.3(10) . . ?
C38 N3 Pd1 118.2(9) . 2_676 ?
C41 N3 Pd1 123.0(8) . 2_676 ?
C41 N3 C38 118.8(11) . . ?
C18 N4 Pd1 119.1(9) . 2_676 ?
C18 N4 C21 117.4(13) . . ?
C21 N4 Pd1 123.3(10) . 2_676 ?
C34 N5 C30 116.1(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 117.5(12) . . ?
C3 C2 N1 121.5(12) . . ?
C3 C2 C1 121.0(12) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(13) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(13) . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 116.9(12) . . ?
C6 C5 C7 122.2(12) . . ?
C7 C5 C4 120.9(13) . . ?
N1 C6 H6 117.8 . . ?
C5 C6 N1 124.4(12) . . ?
C5 C6 H6 117.8 . . ?
C8 C7 C5 177.7(15) . . ?
C7 C8 C9 176.7(15) . . ?
C8 C9 C10 118.9(13) . . ?
C14 C9 C8 120.7(12) . . ?
C14 C9 C10 120.3(12) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 C9 117.6(14) . . ?
C11 C10 H10 121.2 . . ?
C10 C11 H11 118.4 . . ?
C12 C11 C10 123.2(14) . . ?
C12 C11 H11 118.4 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.7(14) . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 116.1(13) . . ?
C14 C13 C15 122.7(13) . . ?
C15 C13 C12 121.2(13) . . ?
C9 C14 C13 121.0(12) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C13 178.5(16) . . ?
C15 C16 C17 178.0(15) . . ?
C18 C17 C16 123.5(13) . . ?
C18 C17 C19 118.5(13) . . ?
C19 C17 C16 118.1(13) . . ?
N4 C18 C17 125.6(13) . . ?
N4 C18 H18 117.2 . . ?
C17 C18 H18 117.2 . . ?
C17 C19 H19 121.7 . . ?
C20 C19 C17 116.6(14) . . ?
C20 C19 H19 121.7 . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.3(15) . . ?
C21 C20 H20 118.8 . . ?
N4 C21 C20 119.3(15) . . ?
N4 C21 C22 120.5(13) . . ?
C20 C21 C22 120.1(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23 119.6 . . ?
N2 C23 C24 120.7(13) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(12) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(12) . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 117.5(12) . . ?
C27 C26 C28 122.9(12) . . ?
C28 C26 C25 119.6(12) . . ?
N2 C27 C26 122.5(11) . . ?
N2 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C29 C28 C26 174.4(14) . . ?
C28 C29 C30 175.4(14) . . ?
N5 C30 C29 116.5(12) . . ?
N5 C30 C31 124.0(13) . . ?
C31 C30 C29 119.2(13) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.3(14) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(14) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(15) . . ?
C34 C33 H33 120.5 . . ?
N5 C34 C33 121.9(12) . . ?
N5 C34 C35 118.6(12) . . ?
C33 C34 C35 119.4(14) . . ?
C36 C35 C34 173.3(17) . . ?
C35 C36 C37 176.7(19) . . ?
C38 C37 C36 118.1(13) . . ?
C39 C37 C36 123.7(13) . . ?
C39 C37 C38 118.2(12) . . ?
N3 C38 C37 122.8(13) . . ?
N3 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C37 C39 H39 120.3 . . ?
C37 C39 C40 119.3(14) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(14) . . ?
C41 C40 H40 120.2 . . ?
N3 C41 C40 121.1(13) . . ?
N3 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
N6 Pd2 N7 89.8(4) . . ?
N6 Pd2 N8 176.4(3) . 2_677 ?
N7 Pd2 N8 91.2(3) . 2_677 ?
N9 Pd2 N6 88.6(4) 2_677 . ?
N9 Pd2 N7 178.4(3) 2_677 . ?
N9 Pd2 N8 90.5(3) 2_677 2_677 ?
C64 N6 Pd2 123.4(7) . . ?
C68 N6 Pd2 118.0(7) . . ?
C68 N6 C64 118.3(9) . . ?
C43 N7 Pd2 121.1(8) . . ?
C47 N7 Pd2 119.3(7) . . ?
C47 N7 C43 119.6(10) . . ?
C79 N8 Pd2 119.4(7) . 2_677 ?
C79 N8 C82 119.9(9) . . ?
C82 N8 Pd2 120.6(7) . 2_677 ?
C59 N9 Pd2 117.0(8) . 2_677 ?
C62 N9 Pd2 125.2(8) . 2_677 ?
C62 N9 C59 117.7(10) . . ?
C75 N10 C71 117.8(9) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
N7 C43 C42 118.5(11) . . ?
N7 C43 C44 120.0(11) . . ?
C44 C43 C42 121.5(11) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.5(11) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 120.9 . . ?
C44 C45 C46 118.3(12) . . ?
C46 C45 H45 120.9 . . ?
C45 C46 C47 117.6(11) . . ?
C45 C46 C48 119.2(11) . . ?
C47 C46 C48 123.1(11) . . ?
N7 C47 C46 122.9(11) . . ?
N7 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
C49 C48 C46 178.2(14) . . ?
C48 C49 C50 176.7(14) . . ?
C51 C50 C49 119.7(12) . . ?
C55 C50 C49 121.4(12) . . ?
C55 C50 C51 119.0(12) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.2(13) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 120.5 . . ?
C51 C52 C53 119.0(13) . . ?
C53 C52 H52 120.5 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(13) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C56 120.2(12) . . ?
C55 C54 C53 118.9(12) . . ?
C55 C54 C56 120.9(12) . . ?
C50 C55 C54 121.0(12) . . ?
C50 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C57 C56 C54 176.5(14) . . ?
C56 C57 C58 177.2(14) . . ?
C59 C58 C57 117.4(11) . . ?
C60 C58 C57 125.2(12) . . ?
C60 C58 C59 117.4(11) . . ?
N9 C59 C58 122.4(11) . . ?
N9 C59 H59 118.8 . . ?
C58 C59 H59 118.8 . . ?
C58 C60 H60 119.2 . . ?
C58 C60 C61 121.6(12) . . ?
C61 C60 H60 119.2 . . ?
C60 C61 H61 121.0 . . ?
C60 C61 C62 118.1(12) . . ?
C62 C61 H61 121.0 . . ?
N9 C62 C61 122.7(11) . . ?
N9 C62 C63 117.0(11) . . ?
C61 C62 C63 120.1(11) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N6 C64 H64 118.9 . . ?
C65 C64 N6 122.2(11) . . ?
C65 C64 H64 118.9 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.6(12) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 120.9 . . ?
C67 C66 C65 118.2(12) . . ?
C67 C66 H66 120.9 . . ?
C66 C67 C68 119.3(10) . . ?
C66 C67 C69 121.6(11) . . ?
C68 C67 C69 118.8(10) . . ?
N6 C68 C67 121.4(10) . . ?
N6 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C70 C69 C67 177.0(16) . . ?
C69 C70 C71 176.4(15) . . ?
N10 C71 C70 118.6(10) . . ?
N10 C71 C72 121.4(10) . . ?
C72 C71 C70 120.0(11) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 C71 119.1(12) . . ?
C73 C72 H72 120.4 . . ?
C72 C73 H73 120.6 . . ?
C74 C73 C72 118.8(13) . . ?
C74 C73 H73 120.6 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0(12) . . ?
C75 C74 H74 120.0 . . ?
N10 C75 C74 122.7(11) . . ?
N10 C75 C76 117.5(9) . . ?
C74 C75 C76 119.7(11) . . ?
C77 C76 C75 174.6(12) . . ?
C76 C77 C78 176.8(12) . . ?
C79 C78 C77 121.9(9) . . ?
C79 C78 C80 117.3(10) . . ?
C80 C78 C77 120.8(11) . . ?
N8 C79 C78 122.5(10) . . ?
N8 C79 H79 118.7 . . ?
C78 C79 H79 118.7 . . ?
C78 C80 H80 119.7 . . ?
C81 C80 C78 120.6(11) . . ?
C81 C80 H80 119.7 . . ?
C80 C81 H81 120.6 . . ?
C80 C81 C82 118.8(10) . . ?
C82 C81 H81 120.6 . . ?
N8 C82 C81 120.8(10) . . ?
N8 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
O1 S1 O2 109.6(10) . . ?
O1 S1 O3 105.6(10) . . ?
O1 S1 C85 120.2(11) . . ?
O2 S1 O3 101.9(10) . . ?
O2 S1 C85 114.0(11) . . ?
O3 S1 C85 103.2(12) . . ?
F1 C85 S1 118.6(17) . . ?
F2 C85 S1 106.4(14) . . ?
F2 C85 F1 110.3(12) . . ?
F2 C85 F6 110.9(12) . . ?
F6 C85 S1 100.2(15) . . ?
F6 C85 F1 110.0(12) . . ?
O4 S2 C86 115.2(12) . . ?
O5 S2 O4 95.0(16) . . ?
O5 S2 C86 110.9(13) . . ?
O6 S2 O4 93.4(14) . . ?
O6 S2 O5 100.7(14) . . ?
O6 S2 C86 134.1(12) . . ?
F7 C86 S2 111.6(11) . . ?
F8 C86 S2 112.6(12) . . ?
F8 C86 F7 107.1(18) . . ?
F8 C86 F9 108.2(18) . . ?
F9 C86 S2 112.1(11) . . ?
F9 C86 F7 104.9(18) . . ?
O00H S003 C03B 103.2(7) . . ?
O00O S003 O00H 114.6(6) . . ?
O00O S003 C03B 103.1(7) . . ?
O00T S003 O00H 114.9(6) . . ?
O00T S003 O00O 116.3(7) . . ?
O00T S003 C03B 102.0(7) . . ?
F00G C03B S003 113.1(10) . . ?
F00G C03B F008 105.2(12) . . ?
F008 C03B S003 111.4(10) . . ?
F013 C03B S003 110.5(11) . . ?
F013 C03B F00G 109.3(13) . . ?
F013 C03B F008 107.0(12) . . ?
O00A S004 O00I 120.8(7) . . ?
O00A S004 O01D 113.3(7) . . ?
O00A S004 C039 104.6(8) . . ?
O00I S004 O01D 111.5(7) . . ?
O00I S004 C039 106.3(7) . . ?
C039 S004 O01D 97.0(9) . . ?
F00F C039 S004 108.7(14) . . ?
F00F C039 F00U 117.4(16) . . ?
F00F C039 F019 111.8(14) . . ?
F00U C039 S004 111.3(12) . . ?
F00U C039 F019 96.3(13) . . ?
F019 C039 S004 110.8(12) . . ?
O7 S6 O8 104.1(16) . . ?
O7 S6 O9 119.8(17) . . ?
O7 S6 C87 115.6(15) . . ?
O8 S6 C87 103.1(12) . . ?
O9 S6 O8 104.4(17) . . ?
O9 S6 C87 107.7(13) . . ?
F3 C87 S6 93.5(15) . . ?
F4 C87 S6 91.1(15) . . ?
F4 C87 F3 118.2(17) . . ?
F5 C87 S6 88.4(15) . . ?
F5 C87 F3 125.8(18) . . ?
F5 C87 F4 115.9(17) . . ?
O7A S6A O9A 99.2(15) . . ?
O7A S6A C2A 111.1(15) . . ?
O8A S6A O7A 109.9(18) . . ?
O8A S6A O9A 120.9(18) . . ?
O8A S6A C2A 107.2(15) . . ?
O9A S6A C2A 108.4(15) . . ?
F3A C2A S6A 99.5(17) . . ?
F3A C2A F4A 118.8(18) . . ?
F4A C2A S6A 95.8(17) . . ?
F5A C2A S6A 97.5(17) . . ?
F5A C2A F3A 113.8(18) . . ?
F5A C2A F4A 122(2) . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
N11 C84 C83 176.1(16) . . ?

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
Pd1 N1 C2 C1 -5.5(15) . . . . ?
Pd1 N1 C2 C3 176.5(9) . . . . ?
Pd1 N1 C6 C5 -176.6(9) . . . . ?
Pd1 N2 C23 C24 175.2(10) . . . . ?
Pd1 N2 C27 C26 -174.7(9) . . . . ?
Pd1 N3 C38 C37 179.1(11) 2_676 . . . ?
Pd1 N3 C41 C40 -179.4(12) 2_676 . . . ?
Pd1 N4 C18 C17 -175.2(10) 2_676 . . . ?
Pd1 N4 C21 C20 171.4(11) 2_676 . . . ?
Pd1 N4 C21 C22 -4.9(19) 2_676 . . . ?
N1 C2 C3 C4 0.5(19) . . . . ?
N2 C23 C24 C25 0(2) . . . . ?
N5 C30 C31 C32 -3(3) . . . . ?
C1 C2 C3 C4 -177.4(13) . . . . ?
C2 N1 C6 C5 2.2(16) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 -1.2(18) . . . . ?
C3 C4 C5 C7 175.9(12) . . . . ?
C4 C5 C6 N1 -0.6(17) . . . . ?
C6 N1 C2 C1 175.8(11) . . . . ?
C6 N1 C2 C3 -2.2(16) . . . . ?
C7 C5 C6 N1 -177.7(11) . . . . ?
C8 C9 C10 C11 -179.6(12) . . . . ?
C8 C9 C14 C13 176.4(11) . . . . ?
C9 C10 C11 C12 5(2) . . . . ?
C10 C9 C14 C13 1.0(17) . . . . ?
C10 C11 C12 C13 -3(2) . . . . ?
C11 C12 C13 C14 -0.4(19) . . . . ?
C11 C12 C13 C15 179.8(13) . . . . ?
C12 C13 C14 C9 1.2(16) . . . . ?
C14 C9 C10 C11 -4.1(18) . . . . ?
C15 C13 C14 C9 -179.0(11) . . . . ?
C16 C17 C18 N4 -179.1(12) . . . . ?
C16 C17 C19 C20 -179.8(13) . . . . ?
C17 C19 C20 C21 -4(2) . . . . ?
C18 N4 C21 C20 -5(2) . . . . ?
C18 N4 C21 C22 178.6(13) . . . . ?
C18 C17 C19 C20 0(2) . . . . ?
C19 C17 C18 N4 1(2) . . . . ?
C19 C20 C21 N4 6(2) . . . . ?
C19 C20 C21 C22 -177.2(15) . . . . ?
C21 N4 C18 C17 1.5(19) . . . . ?
C23 N2 C27 C26 2.6(18) . . . . ?
C23 C24 C25 C26 1.8(19) . . . . ?
C24 C25 C26 C27 -1.3(18) . . . . ?
C24 C25 C26 C28 177.1(12) . . . . ?
C25 C26 C27 N2 -0.9(18) . . . . ?
C27 N2 C23 C24 -2.0(18) . . . . ?
C28 C26 C27 N2 -179.3(12) . . . . ?
C29 C30 C31 C32 -176.6(15) . . . . ?
C30 N5 C34 C33 -3(2) . . . . ?
C30 N5 C34 C35 -178.6(13) . . . . ?
C30 C31 C32 C33 0(3) . . . . ?
C31 C32 C33 C34 2(3) . . . . ?
C32 C33 C34 N5 0(3) . . . . ?
C32 C33 C34 C35 175.5(16) . . . . ?
C34 N5 C30 C29 178.4(12) . . . . ?
C34 N5 C30 C31 5(2) . . . . ?
C36 C37 C38 N3 178.4(14) . . . . ?
C36 C37 C39 C40 -175.5(16) . . . . ?
C37 C39 C40 C41 -3(3) . . . . ?
C38 N3 C41 C40 2(2) . . . . ?
C38 C37 C39 C40 3(2) . . . . ?
C39 C37 C38 N3 0(2) . . . . ?
C39 C40 C41 N3 1(3) . . . . ?
C41 N3 C38 C37 -2(2) . . . . ?
Pd2 N6 C64 C65 175.1(11) . . . . ?
Pd2 N6 C68 C67 -175.4(9) . . . . ?
Pd2 N7 C43 C42 -1.5(13) . . . . ?
Pd2 N7 C43 C44 -179.2(8) . . . . ?
Pd2 N7 C47 C46 -179.0(8) . . . . ?
Pd2 N8 C79 C78 -176.8(9) 2_677 . . . ?
Pd2 N8 C82 C81 178.8(8) 2_677 . . . ?
Pd2 N9 C59 C58 -176.3(9) 2_677 . . . ?
Pd2 N9 C62 C61 175.4(9) 2_677 . . . ?
Pd2 N9 C62 C63 -8.8(15) 2_677 . . . ?
N6 C64 C65 C66 0(2) . . . . ?
N7 C43 C44 C45 -1.4(16) . . . . ?
N10 C71 C72 C73 -4(3) . . . . ?
C42 C43 C44 C45 -179.1(11) . . . . ?
C43 N7 C47 C46 1.9(15) . . . . ?
C43 C44 C45 C46 1.2(17) . . . . ?
C44 C45 C46 C47 0.4(16) . . . . ?
C44 C45 C46 C48 177.2(10) . . . . ?
C45 C46 C47 N7 -2.1(16) . . . . ?
C47 N7 C43 C42 177.5(10) . . . . ?
C47 N7 C43 C44 -0.2(15) . . . . ?
C48 C46 C47 N7 -178.7(10) . . . . ?
C49 C50 C51 C52 -178.1(13) . . . . ?
C49 C50 C55 C54 178.8(11) . . . . ?
C50 C51 C52 C53 0(2) . . . . ?
C51 C50 C55 C54 -1.1(18) . . . . ?
C51 C52 C53 C54 -3(2) . . . . ?
C52 C53 C54 C55 4(2) . . . . ?
C52 C53 C54 C56 -175.9(13) . . . . ?
C53 C54 C55 C50 -1.5(18) . . . . ?
C55 C50 C51 C52 2(2) . . . . ?
C56 C54 C55 C50 177.9(12) . . . . ?
C57 C58 C59 N9 -177.8(10) . . . . ?
C57 C58 C60 C61 175.7(12) . . . . ?
C58 C60 C61 C62 4(2) . . . . ?
C59 N9 C62 C61 -1.0(17) . . . . ?
C59 N9 C62 C63 174.8(10) . . . . ?
C59 C58 C60 C61 -4.4(19) . . . . ?
C60 C58 C59 N9 2.2(17) . . . . ?
C60 C61 C62 N9 -1.1(19) . . . . ?
C60 C61 C62 C63 -176.8(12) . . . . ?
C62 N9 C59 C58 0.4(16) . . . . ?
C64 N6 C68 C67 -0.6(17) . . . . ?
C64 C65 C66 C67 0(2) . . . . ?
C65 C66 C67 C68 0(2) . . . . ?
C65 C66 C67 C69 -174.5(14) . . . . ?
C66 C67 C68 N6 0.2(19) . . . . ?
C68 N6 C64 C65 0.5(19) . . . . ?
C69 C67 C68 N6 175.1(12) . . . . ?
C70 C71 C72 C73 172.7(17) . . . . ?
C71 N10 C75 C74 2(2) . . . . ?
C71 N10 C75 C76 178.3(11) . . . . ?
C71 C72 C73 C74 6(3) . . . . ?
C72 C73 C74 C75 -4(3) . . . . ?
C73 C74 C75 N10 0(3) . . . . ?
C73 C74 C75 C76 -176.3(17) . . . . ?
C75 N10 C71 C70 -176.5(12) . . . . ?
C75 N10 C71 C72 0(2) . . . . ?
C77 C78 C79 N8 179.5(11) . . . . ?
C77 C78 C80 C81 179.5(11) . . . . ?
C78 C80 C81 C82 1.7(17) . . . . ?
C79 N8 C82 C81 1.8(16) . . . . ?
C79 C78 C80 C81 0.2(17) . . . . ?
C80 C78 C79 N8 -1.1(17) . . . . ?
C80 C81 C82 N8 -2.7(16) . . . . ?
C82 N8 C79 C78 0.2(17) . . . . ?
O1 S1 C85 F1 -66.3(18) . . . . ?
O1 S1 C85 F2 168.8(15) . . . . ?
O1 S1 C85 F6 53.3(16) . . . . ?
O2 S1 C85 F1 66.8(18) . . . . ?
O2 S1 C85 F2 -58.1(17) . . . . ?
O2 S1 C85 F6 -173.6(15) . . . . ?
O3 S1 C85 F1 176.5(16) . . . . ?
O3 S1 C85 F2 51.6(16) . . . . ?
O3 S1 C85 F6 -63.9(15) . . . . ?
O4 S2 C86 F7 -99(2) . . . . ?
O4 S2 C86 F8 140(2) . . . . ?
O4 S2 C86 F9 18(2) . . . . ?
O5 S2 C86 F7 7.3(19) . . . . ?
O5 S2 C86 F8 -113(2) . . . . ?
O5 S2 C86 F9 124.7(19) . . . . ?
O6 S2 C86 F7 137.7(18) . . . . ?
O6 S2 C86 F8 17(2) . . . . ?
O6 S2 C86 F9 -105(2) . . . . ?
O00H S003 C03B F00G -172.2(9) . . . . ?
O00H S003 C03B F008 -54.0(12) . . . . ?
O00H S003 C03B F013 64.8(11) . . . . ?
O00O S003 C03B F00G 68.3(11) . . . . ?
O00O S003 C03B F008 -173.5(10) . . . . ?
O00O S003 C03B F013 -54.7(11) . . . . ?
O00T S003 C03B F00G -52.7(11) . . . . ?
O00T S003 C03B F008 65.5(12) . . . . ?
O00T S003 C03B F013 -175.7(10) . . . . ?
O00A S004 C039 F00F 65.3(13) . . . . ?
O00A S004 C039 F00U -65.6(15) . . . . ?
O00A S004 C039 F019 -171.5(11) . . . . ?
O00I S004 C039 F00F -63.6(13) . . . . ?
O00I S004 C039 F00U 165.6(12) . . . . ?
O00I S004 C039 F019 59.7(13) . . . . ?
O01D S004 C039 F00F -178.4(11) . . . . ?
O01D S004 C039 F00U 50.8(14) . . . . ?
O01D S004 C039 F019 -55.1(12) . . . . ?
O7 S6 C87 F3 -133(2) . . . . ?
O7 S6 C87 F4 109(2) . . . . ?
O7 S6 C87 F5 -7(2) . . . . ?
O8 S6 C87 F3 -20(2) . . . . ?
O8 S6 C87 F4 -138(2) . . . . ?
O8 S6 C87 F5 106.0(19) . . . . ?
O9 S6 C87 F3 90(2) . . . . ?
O9 S6 C87 F4 -28(2) . . . . ?
O9 S6 C87 F5 -144(2) . . . . ?
O7A S6A C2A F3A -135(2) . . . . ?
O7A S6A C2A F4A 104(2) . . . . ?
O7A S6A C2A F5A -19(2) . . . . ?
O8A S6A C2A F3A -15(2) . . . . ?
O8A S6A C2A F4A -136(2) . . . . ?
O8A S6A C2A F5A 101(2) . . . . ?
O9A S6A C2A F3A 116.9(19) . . . . ?
O9A S6A C2A F4A -4(2) . . . . ?
O9A S6A C2A F5A -127(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 928.7 177.6 ?
2 0.185 0.227 0.673 13.8 0.0 ?
3 0.300 0.921 0.352 8.1 0.6 ?
4 0.700 0.079 0.648 8.1 0.6 ?
5 0.815 0.773 0.327 13.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_240130tym_1
_database_code_depnum_ccdc_archive 'CCDC 2382617'
loop_
_audit_author_name
_audit_author_address
'xuebing Len'
;Shanghai institute of Organic Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H60 N8 O4 Pd2, 4(C F3 O3 S), 8(C2 H3 N)'
_chemical_formula_sum            'C108 H84 F12 N16 O16 Pd2 S4'
_chemical_formula_weight         2430.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7328(2)
_cell_length_b                   11.7840(2)
_cell_length_c                   38.0934(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.9790(10)
_cell_angle_gamma                90
_cell_volume                     5714.83(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.861
_cell_measurement_theta_min      3.169
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.661
_exptl_absorpt_coefficient_mu    2.659
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1538 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.6669.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            64007
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.921
_diffrn_reflns_theta_min         3.201
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19951359999999999
_diffrn_source_voltage           69.76
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9359
_reflns_number_total             10857
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         10857
_refine_ls_number_restraints     420
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+4.6599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1198
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47-F7 = C47-F8 = C47-F6
 1.33 with sigma of 0.02
 C47-S3
 1.82 with sigma of 0.02
 S3-O11 = S3-O6 = S3-O7
 1.44 with sigma of 0.02
 C46-F9 = C46-F4 = C46-F5
 1.33 with sigma of 0.02
 C46-S2
 1.82 with sigma of 0.02
 S2-O10 = S2-O8 = S2-O9
 1.44 with sigma of 0.02
 C47-O11
 2.58 with sigma of 0.04
 C47-O6
 2.56 with sigma of 0.04
 C47-O7
 2.57 with sigma of 0.04
 C46-O10
 2.58 with sigma of 0.04
 C46-O8
 2.56 with sigma of 0.04
 C46-O9
 2.57 with sigma of 0.04
 C47-F7 \\sim C47-F8 \\sim C47-F6
 with sigma of 0.02
 F7-F8 \\sim F8-F6 \\sim F6-F7
 with sigma of 0.04
 S3-F7 \\sim S3-F8 \\sim S3-F6
 with sigma of 0.04
 S3-O11 \\sim S3-O6 \\sim S3-O7
 with sigma of 0.02
 O11-O6 \\sim O6-O7 \\sim O11-O7
 with sigma of 0.04
 C47-O11 \\sim C47-O6 \\sim C47-O7
 with sigma of 0.04
 C46-F9 \\sim C46-F4 \\sim C46-F5
 with sigma of 0.02
 F9-F4 \\sim F4-F5 \\sim F5-F9
 with sigma of 0.04
 S2-F9 \\sim S2-F4 \\sim S2-F5
 with sigma of 0.04
 S2-O10 \\sim S2-O8 \\sim S2-O9
 with sigma of 0.02
 O10-O8 \\sim O8-O9 \\sim O10-O9
 with sigma of 0.04
 C46-O10 \\sim C46-O8 \\sim C46-O9
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S3 \\sim F6 \\sim F7 \\sim F8 \\sim O6 \\sim O7 \\sim O11 \\sim C47: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
S2 \\sim F4 \\sim F5 \\sim F9 \\sim O8 \\sim O9 \\sim O10 \\sim C46: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
S2 \\sim F4 \\sim F5 \\sim F9 \\sim O8 \\sim O9 \\sim O10 \\sim C46 \\sim S3
\\sim F6 \\sim F7 \\sim F8 \\sim O6 \\sim O7 \\sim O11 \\sim C47: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C52 \\sim C53 \\sim N8: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 S3, F6, F7, F8, O6, O7, O11, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, F4, F5, F9, O8, O9, O10, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: S2(0.5) F4(0.5) F5(0.5) F9(0.5) O8(0.5) O9(0.5) O10(0.5) C46(0.5)
 S3(0.5) F6(0.5) F7(0.5) F8(0.5) O6(0.5) O7(0.5) O11(0.5) C47(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C14(H14), C18(H18),
 C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C31(H31), C32(H32),
  C33(H33), C41(H41), C42(H42), C43(H43), C44(H44)
6.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C21(H21a,H21b,H21c), C37(H37a,H37b,H37c), C55(H55a,H55b,
 H55c), C49(H49a,H49b,H49c), C51(H51a,H51b,H51c), C53(H53a,H53b,H53c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.37217(2) 0.57817(2) 0.65203(2) 0.02593(8) Uani 1 1 d . . . . .
O1 O 0.2761(2) 0.5334(3) 0.48429(7) 0.0590(7) Uani 1 1 d . . . . .
O2 O 0.18783(19) 0.4128(2) 0.44953(7) 0.0470(6) Uani 1 1 d . . . . .
N1 N 0.22360(19) 0.6011(2) 0.63318(6) 0.0306(5) Uani 1 1 d . . . . .
N2 N 0.40779(18) 0.7460(2) 0.64690(6) 0.0294(5) Uani 1 1 d . . . . .
N3 N 0.47803(19) 0.4476(2) 0.33093(6) 0.0296(5) Uani 1 1 d . . . . .
N4 N 0.66278(19) 0.5900(2) 0.34403(6) 0.0297(5) Uani 1 1 d . . . . .
C1 C 0.3290(3) 0.7858(3) 0.70435(8) 0.0444(7) Uani 1 1 d . . . . .
H1A H 0.346188 0.836047 0.724123 0.067 Uiso 1 1 calc R U . . .
H1B H 0.348238 0.707653 0.710463 0.067 Uiso 1 1 calc R U . . .
H1C H 0.253398 0.789698 0.699146 0.067 Uiso 1 1 calc R U . . .
C2 C 0.3889(2) 0.8226(3) 0.67258(7) 0.0338(6) Uani 1 1 d . . . . .
C3 C 0.4223(3) 0.9339(3) 0.66904(9) 0.0411(7) Uani 1 1 d . . . . .
H3 H 0.410831 0.986523 0.687460 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4717(3) 0.9687(3) 0.63918(9) 0.0409(7) Uani 1 1 d . . . . .
H4 H 0.493121 1.045515 0.636679 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4903(2) 0.8905(3) 0.61258(8) 0.0343(6) Uani 1 1 d . . . . .
C6 C 0.4572(2) 0.7794(2) 0.61757(7) 0.0315(6) Uani 1 1 d . . . . .
H6 H 0.469859 0.724954 0.599723 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5421(3) 0.9227(3) 0.58088(9) 0.0398(7) Uani 1 1 d . . . . .
C8 C 0.5834(3) 0.9554(3) 0.55460(9) 0.0390(7) Uani 1 1 d . . . . .
C9 C 0.6287(2) 0.9955(3) 0.52274(8) 0.0381(7) Uani 1 1 d . . . . .
C10 C 0.6646(3) 1.1078(3) 0.52002(9) 0.0468(8) Uani 1 1 d . . . . .
H10 H 0.659932 1.157699 0.539510 0.056 Uiso 1 1 calc R U . . .
C11 C 0.7066(3) 1.1455(3) 0.48890(10) 0.0552(10) Uani 1 1 d . . . . .
H11 H 0.731401 1.221367 0.487321 0.066 Uiso 1 1 calc R U . . .
C12 C 0.7133(3) 1.0751(3) 0.46010(9) 0.0478(8) Uani 1 1 d . . . . .
H12 H 0.741564 1.102570 0.438800 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6780(2) 0.9624(3) 0.46249(8) 0.0377(6) Uani 1 1 d . . . . .
C14 C 0.6349(2) 0.9242(2) 0.49370(9) 0.0361(7) Uani 1 1 d . . . . .
H14 H 0.609398 0.848606 0.495191 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6818(2) 0.8889(3) 0.43212(9) 0.0388(7) Uani 1 1 d . . . . .
C16 C 0.6844(2) 0.8294(3) 0.40682(8) 0.0369(6) Uani 1 1 d . . . . .
C17 C 0.6903(2) 0.7651(2) 0.37487(8) 0.0328(6) Uani 1 1 d . . . . .
C18 C 0.7290(2) 0.8128(3) 0.34401(9) 0.0390(7) Uani 1 1 d . . . . .
H18 H 0.753591 0.888876 0.343897 0.047 Uiso 1 1 calc R U . . .
C19 C 0.7312(2) 0.7486(3) 0.31386(8) 0.0394(7) Uani 1 1 d . . . . .
H19 H 0.755679 0.781442 0.292744 0.047 Uiso 1 1 calc R U . . .
C20 C 0.6980(2) 0.6367(3) 0.31396(7) 0.0348(6) Uani 1 1 d . . . . .
C21 C 0.7008(3) 0.5651(3) 0.28129(8) 0.0485(9) Uani 1 1 d . . . . .
H21A H 0.678233 0.610795 0.261022 0.073 Uiso 1 1 calc R U . . .
H21B H 0.653388 0.500224 0.283815 0.073 Uiso 1 1 calc R U . . .
H21C H 0.772495 0.537788 0.277761 0.073 Uiso 1 1 calc R U . . .
C22 C 0.6580(2) 0.6533(2) 0.37348(7) 0.0318(6) Uani 1 1 d . . . . .
H22 H 0.631381 0.619506 0.394136 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1401(3) 0.6000(3) 0.65458(8) 0.0384(7) Uani 1 1 d . . . . .
H23 H 0.151498 0.591688 0.679161 0.046 Uiso 1 1 calc R U . . .
C24 C 0.0394(3) 0.6104(3) 0.64175(8) 0.0440(8) Uani 1 1 d . . . . .
H24 H -0.017912 0.610159 0.657373 0.053 Uiso 1 1 calc R U . . .
C25 C 0.0216(2) 0.6211(3) 0.60635(8) 0.0400(7) Uani 1 1 d . . . . .
H25 H -0.047957 0.629246 0.597268 0.048 Uiso 1 1 calc R U . . .
C26 C 0.1068(2) 0.6199(3) 0.58377(7) 0.0336(6) Uani 1 1 d . . . . .
C27 C 0.2071(2) 0.6106(3) 0.59844(7) 0.0325(6) Uani 1 1 d . . . . .
H27 H 0.265790 0.610892 0.583386 0.039 Uiso 1 1 calc R U . . .
C28 C 0.0920(2) 0.6286(3) 0.54647(8) 0.0367(6) Uani 1 1 d . . . . .
C29 C 0.0777(2) 0.6344(3) 0.51542(8) 0.0381(7) Uani 1 1 d . . . . .
C30 C 0.0575(2) 0.6494(3) 0.47851(8) 0.0366(6) Uani 1 1 d . . . . .
C31 C -0.0246(3) 0.7193(3) 0.46739(9) 0.0494(8) Uani 1 1 d . . . . .
H31 H -0.067883 0.754850 0.484229 0.059 Uiso 1 1 calc R U . . .
C32 C -0.0435(3) 0.7375(4) 0.43202(9) 0.0531(9) Uani 1 1 d . . . . .
H32 H -0.100656 0.784192 0.424738 0.064 Uiso 1 1 calc R U . . .
C33 C 0.0196(3) 0.6887(3) 0.40716(8) 0.0446(8) Uani 1 1 d . . . . .
H33 H 0.007248 0.703645 0.382938 0.054 Uiso 1 1 calc R U . . .
C34 C 0.1022(2) 0.6169(3) 0.41769(7) 0.0345(6) Uani 1 1 d . . . . .
C35 C 0.1203(2) 0.5958(3) 0.45344(8) 0.0328(6) Uani 1 1 d . . . . .
C36 C 0.2042(2) 0.5137(3) 0.46465(8) 0.0368(7) Uani 1 1 d . . . . .
C37 C 0.2677(3) 0.3268(4) 0.45505(13) 0.0667(11) Uani 1 1 d . . . . .
H37A H 0.253985 0.262631 0.439258 0.100 Uiso 1 1 calc R U . . .
H37B H 0.266201 0.300587 0.479458 0.100 Uiso 1 1 calc R U . . .
H37C H 0.336917 0.358930 0.450186 0.100 Uiso 1 1 calc R U . . .
C38 C 0.1707(2) 0.5710(3) 0.39171(8) 0.0362(7) Uani 1 1 d . . . . .
C39 C 0.2295(2) 0.5355(3) 0.37003(8) 0.0357(6) Uani 1 1 d . . . . .
C40 C 0.3015(2) 0.4966(3) 0.34453(8) 0.0335(6) Uani 1 1 d . . . . .
C41 C 0.4067(2) 0.4835(3) 0.35374(7) 0.0324(6) Uani 1 1 d . . . . .
H41 H 0.428849 0.500705 0.377084 0.039 Uiso 1 1 calc R U . . .
C42 C 0.2703(3) 0.4694(3) 0.31050(8) 0.0412(7) Uani 1 1 d . . . . .
H42 H 0.198628 0.475892 0.303487 0.049 Uiso 1 1 calc R U . . .
C43 C 0.3439(3) 0.4329(3) 0.28691(9) 0.0475(8) Uani 1 1 d . . . . .
H43 H 0.323618 0.415421 0.263411 0.057 Uiso 1 1 calc R U . . .
C44 C 0.4468(3) 0.4220(3) 0.29772(8) 0.0407(7) Uani 1 1 d . . . . .
H44 H 0.497257 0.395844 0.281513 0.049 Uiso 1 1 calc R U . . .
S1 S 0.00720(7) 0.84658(8) 0.30071(2) 0.0467(2) Uani 1 1 d . . . . .
F1 F 0.1095(3) 0.6580(3) 0.30988(10) 0.1143(13) Uani 1 1 d . . . . .
F2 F -0.0491(3) 0.6344(2) 0.29262(9) 0.0919(9) Uani 1 1 d . . . . .
F3 F 0.0667(3) 0.6908(3) 0.25671(8) 0.0935(9) Uani 1 1 d . . . . .
O3 O 0.1069(2) 0.9025(3) 0.29601(8) 0.0652(8) Uani 1 1 d . . . . .
O4 O -0.0262(2) 0.8391(3) 0.33636(6) 0.0595(7) Uani 1 1 d . . . . .
O5 O -0.0732(2) 0.8774(2) 0.27546(6) 0.0528(6) Uani 1 1 d . . . . .
C45 C 0.0346(3) 0.7004(4) 0.28956(11) 0.0625(10) Uani 1 1 d . . . . .
S2 S 0.5109(3) 0.8354(3) 0.24402(9) 0.0601(9) Uani 0.5 1 d D U P A 2
F4 F 0.4772(8) 0.7910(7) 0.30958(17) 0.084(2) Uani 0.5 1 d D U P A 2
F5 F 0.3489(8) 0.7326(10) 0.2740(4) 0.103(3) Uani 0.5 1 d D U P A 2
F9 F 0.3894(7) 0.9007(8) 0.2903(2) 0.132(2) Uani 0.5 1 d D U P A 2
O8 O 0.5916(7) 0.9002(8) 0.2580(2) 0.083(2) Uani 0.5 1 d D U P A 2
O9 O 0.5528(9) 0.7207(9) 0.2355(3) 0.137(3) Uani 0.5 1 d D U P A 2
O10 O 0.4424(13) 0.8720(11) 0.2172(3) 0.070(3) Uani 0.5 1 d D U P A 2
C46 C 0.4294(7) 0.8008(8) 0.2800(2) 0.0652(17) Uani 0.5 1 d D U P A 2
S3 S 0.4792(3) 0.8659(3) 0.24866(10) 0.0529(7) Uani 0.5 1 d D U P B 1
F6 F 0.4733(7) 0.7297(8) 0.3048(2) 0.093(2) Uani 0.5 1 d D U P B 1
F7 F 0.4595(6) 0.6524(5) 0.2629(2) 0.113(2) Uani 0.5 1 d D U P B 1
F8 F 0.3294(6) 0.7622(12) 0.2768(4) 0.100(3) Uani 0.5 1 d D U P B 1
O6 O 0.4323(12) 0.8338(10) 0.2150(3) 0.063(3) Uani 0.5 1 d D U P B 1
O7 O 0.4447(8) 0.9642(7) 0.2641(3) 0.117(3) Uani 0.5 1 d D U P B 1
O11 O 0.5943(5) 0.8385(9) 0.2461(2) 0.084(2) Uani 0.5 1 d D U P B 1
C47 C 0.4330(6) 0.7485(8) 0.2751(2) 0.0675(18) Uani 0.5 1 d D U P B 1
N8 N 0.1842(3) 0.8851(3) 0.62502(11) 0.0704(10) Uani 1 1 d . U . . .
N5 N 0.5424(3) 0.4539(3) 0.43425(8) 0.0555(8) Uani 1 1 d . . . . .
C54 C 0.5284(3) 0.5322(3) 0.45110(8) 0.0437(8) Uani 1 1 d . . . . .
C55 C 0.5121(4) 0.6328(3) 0.47187(10) 0.0598(10) Uani 1 1 d . . . . .
H55A H 0.520308 0.700197 0.457096 0.090 Uiso 1 1 calc R U . . .
H55B H 0.563732 0.635029 0.491224 0.090 Uiso 1 1 calc R U . . .
H55C H 0.441071 0.631559 0.481398 0.090 Uiso 1 1 calc R U . . .
N6 N 0.4120(3) 0.7430(3) 0.39605(9) 0.0613(8) Uani 1 1 d . . . . .
C48 C 0.3458(3) 0.7942(3) 0.38375(10) 0.0534(9) Uani 1 1 d . . . . .
C49 C 0.2603(4) 0.8611(5) 0.36890(17) 0.0888(17) Uani 1 1 d . . . . .
H49A H 0.253679 0.845654 0.343677 0.133 Uiso 1 1 calc R U . . .
H49B H 0.274920 0.941934 0.372564 0.133 Uiso 1 1 calc R U . . .
H49C H 0.194669 0.840907 0.380405 0.133 Uiso 1 1 calc R U . . .
N7 N 0.2469(6) 1.2115(6) 0.36722(16) 0.128(2) Uani 1 1 d . . . . .
C50 C 0.2524(4) 1.1786(4) 0.34015(16) 0.0788(14) Uani 1 1 d . . . . .
C51 C 0.2583(5) 1.1353(5) 0.30502(15) 0.0868(15) Uani 1 1 d . . . . .
H51A H 0.236908 1.194553 0.288329 0.130 Uiso 1 1 calc R U . . .
H51B H 0.211307 1.069796 0.302406 0.130 Uiso 1 1 calc R U . . .
H51C H 0.330538 1.111891 0.300347 0.130 Uiso 1 1 calc R U . . .
C52 C 0.1133(4) 0.8875(4) 0.64102(16) 0.0780(14) Uani 1 1 d . U . . .
C53 C 0.0192(7) 0.8892(6) 0.6614(3) 0.182(4) Uani 1 1 d . U . . .
H53A H -0.017372 0.961567 0.657779 0.274 Uiso 1 1 calc R U . . .
H53B H 0.037684 0.880628 0.686368 0.274 Uiso 1 1 calc R U . . .
H53C H -0.026827 0.826672 0.654038 0.274 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.030(2) . ?
Pd1 N2 2.039(2) . ?
Pd1 N3 2.027(2) 3_666 ?
Pd1 N4 2.037(2) 3_666 ?
O1 C36 1.195(4) . ?
O2 C36 1.336(4) . ?
O2 C37 1.449(4) . ?
N1 C23 1.351(4) . ?
N1 C27 1.341(4) . ?
N2 C2 1.356(4) . ?
N2 C6 1.350(4) . ?
N3 C41 1.336(4) . ?
N3 C44 1.354(4) . ?
N4 C20 1.354(4) . ?
N4 C22 1.349(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.506(4) . ?
C2 C3 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(5) . ?
C5 C6 1.390(4) . ?
C5 C7 1.437(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.202(5) . ?
C8 C9 1.433(5) . ?
C9 C10 1.404(4) . ?
C9 C14 1.393(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.405(5) . ?
C13 C14 1.393(5) . ?
C13 C15 1.446(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.193(5) . ?
C16 C17 1.437(4) . ?
C17 C18 1.400(4) . ?
C17 C22 1.380(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C20 C21 1.504(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.370(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(4) . ?
C26 C27 1.389(4) . ?
C26 C28 1.434(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.196(4) . ?
C29 C30 1.436(4) . ?
C30 C31 1.392(5) . ?
C30 C35 1.405(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.402(4) . ?
C34 C35 1.399(4) . ?
C34 C38 1.436(4) . ?
C35 C36 1.499(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.200(4) . ?
C39 C40 1.423(4) . ?
C40 C41 1.388(4) . ?
C40 C42 1.387(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.378(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(5) . ?
C44 H44 0.9500 . ?
S1 O3 1.444(3) . ?
S1 O4 1.433(3) . ?
S1 O5 1.440(3) . ?
S1 C45 1.810(5) . ?
F1 C45 1.316(5) . ?
F2 C45 1.326(5) . ?
F3 C45 1.328(5) . ?
S2 O8 1.380(7) . ?
S2 O9 1.492(8) . ?
S2 O10 1.400(10) . ?
S2 C46 1.781(9) . ?
F4 C46 1.277(9) . ?
F5 C46 1.319(10) . ?
F9 C46 1.343(10) . ?
S3 O6 1.456(9) . ?
S3 O7 1.374(7) . ?
S3 O11 1.505(7) . ?
S3 C47 1.815(9) . ?
F6 C47 1.253(9) . ?
F7 C47 1.272(9) . ?
F8 C47 1.332(9) . ?
N8 C52 1.098(6) . ?
N5 C54 1.140(5) . ?
C54 C55 1.442(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
N6 C48 1.133(5) . ?
C48 C49 1.450(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
N7 C50 1.105(8) . ?
C50 C51 1.435(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.440(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N2 92.53(9) . . ?
N1 Pd1 N4 87.27(10) . 3_666 ?
N3 Pd1 N1 177.80(9) 3_666 . ?
N3 Pd1 N2 88.07(9) 3_666 . ?
N3 Pd1 N4 92.09(10) 3_666 3_666 ?
N4 Pd1 N2 178.69(9) 3_666 . ?
C36 O2 C37 117.1(3) . . ?
C23 N1 Pd1 121.6(2) . . ?
C27 N1 Pd1 119.3(2) . . ?
C27 N1 C23 119.0(3) . . ?
C2 N2 Pd1 122.30(19) . . ?
C6 N2 Pd1 117.97(19) . . ?
C6 N2 C2 119.6(3) . . ?
C41 N3 Pd1 119.02(19) . 3_666 ?
C41 N3 C44 119.1(3) . . ?
C44 N3 Pd1 121.7(2) . 3_666 ?
C20 N4 Pd1 122.2(2) . 3_666 ?
C22 N4 Pd1 117.62(19) . 3_666 ?
C22 N4 C20 119.9(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N2 C2 C1 119.1(3) . . ?
N2 C2 C3 120.1(3) . . ?
C3 C2 C1 120.8(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C7 121.5(3) . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C7 120.5(3) . . ?
N2 C6 C5 122.3(3) . . ?
N2 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C7 C5 176.5(3) . . ?
C7 C8 C9 177.8(4) . . ?
C10 C9 C8 120.7(3) . . ?
C14 C9 C8 120.2(3) . . ?
C14 C9 C10 119.2(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C15 119.9(3) . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 C15 120.5(3) . . ?
C9 C14 C13 120.8(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C13 179.2(4) . . ?
C15 C16 C17 175.6(3) . . ?
C18 C17 C16 121.6(3) . . ?
C22 C17 C16 121.0(3) . . ?
C22 C17 C18 117.4(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
N4 C20 C19 119.7(3) . . ?
N4 C20 C21 119.0(3) . . ?
C19 C20 C21 121.3(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C17 122.8(3) . . ?
N4 C22 H22 118.6 . . ?
C17 C22 H22 118.6 . . ?
N1 C23 H23 119.2 . . ?
N1 C23 C24 121.7(3) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C28 121.3(3) . . ?
C27 C26 C25 118.1(3) . . ?
C27 C26 C28 120.6(3) . . ?
N1 C27 C26 122.1(3) . . ?
N1 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C29 C28 C26 178.5(3) . . ?
C28 C29 C30 175.9(4) . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 C35 119.5(3) . . ?
C35 C30 C29 121.1(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C38 119.4(3) . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 C38 120.8(3) . . ?
C30 C35 C36 120.5(3) . . ?
C34 C35 C30 119.7(3) . . ?
C34 C35 C36 119.8(3) . . ?
O1 C36 O2 123.7(3) . . ?
O1 C36 C35 126.0(3) . . ?
O2 C36 C35 110.3(2) . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C34 178.1(4) . . ?
C38 C39 C40 178.1(3) . . ?
C41 C40 C39 119.6(3) . . ?
C42 C40 C39 122.3(3) . . ?
C42 C40 C41 118.1(3) . . ?
N3 C41 C40 122.3(3) . . ?
N3 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C40 C42 H42 120.2 . . ?
C43 C42 C40 119.6(3) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.3(3) . . ?
C44 C43 H43 120.3 . . ?
N3 C44 C43 121.6(3) . . ?
N3 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
O3 S1 C45 103.4(2) . . ?
O4 S1 O3 114.94(18) . . ?
O4 S1 O5 115.43(17) . . ?
O4 S1 C45 103.00(19) . . ?
O5 S1 O3 114.75(17) . . ?
O5 S1 C45 102.78(19) . . ?
F1 C45 S1 111.3(3) . . ?
F1 C45 F2 107.5(4) . . ?
F1 C45 F3 106.9(4) . . ?
F2 C45 S1 112.3(3) . . ?
F2 C45 F3 107.1(4) . . ?
F3 C45 S1 111.4(3) . . ?
O8 S2 O9 108.6(7) . . ?
O8 S2 O10 124.1(7) . . ?
O8 S2 C46 105.7(5) . . ?
O9 S2 C46 100.1(6) . . ?
O10 S2 O9 110.0(7) . . ?
O10 S2 C46 105.6(8) . . ?
F4 C46 S2 115.1(7) . . ?
F4 C46 F5 117.1(10) . . ?
F4 C46 F9 90.0(8) . . ?
F5 C46 S2 117.8(9) . . ?
F5 C46 F9 106.7(9) . . ?
F9 C46 S2 104.6(7) . . ?
O6 S3 O11 105.8(7) . . ?
O6 S3 C47 99.1(6) . . ?
O7 S3 O6 117.7(7) . . ?
O7 S3 O11 121.8(6) . . ?
O7 S3 C47 107.3(6) . . ?
O11 S3 C47 101.4(4) . . ?
F6 C47 S3 120.2(8) . . ?
F6 C47 F7 93.8(8) . . ?
F6 C47 F8 111.6(10) . . ?
F7 C47 S3 112.7(6) . . ?
F7 C47 F8 113.3(10) . . ?
F8 C47 S3 105.4(8) . . ?
N5 C54 C55 178.7(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C48 C49 178.5(5) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C50 C51 179.3(7) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N8 C52 C53 178.8(8) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C23 C24 -177.0(3) . . . . ?
Pd1 N1 C27 C26 176.2(2) . . . . ?
Pd1 N2 C2 C1 -6.9(4) . . . . ?
Pd1 N2 C2 C3 174.7(2) . . . . ?
Pd1 N2 C6 C5 -176.1(2) . . . . ?
Pd1 N3 C41 C40 -176.1(2) 3_666 . . . ?
Pd1 N3 C44 C43 175.9(3) 3_666 . . . ?
Pd1 N4 C20 C19 -173.1(2) 3_666 . . . ?
Pd1 N4 C20 C21 6.5(4) 3_666 . . . ?
Pd1 N4 C22 C17 173.2(2) 3_666 . . . ?
N1 C23 C24 C25 0.7(5) . . . . ?
N2 C2 C3 C4 2.0(5) . . . . ?
C1 C2 C3 C4 -176.3(3) . . . . ?
C2 N2 C6 C5 0.2(4) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C3 C4 C5 C7 -179.7(3) . . . . ?
C4 C5 C6 N2 0.5(4) . . . . ?
C6 N2 C2 C1 177.0(3) . . . . ?
C6 N2 C2 C3 -1.4(4) . . . . ?
C7 C5 C6 N2 -179.7(3) . . . . ?
C8 C9 C10 C11 -179.0(4) . . . . ?
C8 C9 C14 C13 179.5(3) . . . . ?
C9 C10 C11 C12 0.6(7) . . . . ?
C10 C9 C14 C13 1.3(5) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C11 C12 C13 C14 1.3(6) . . . . ?
C11 C12 C13 C15 178.1(4) . . . . ?
C12 C13 C14 C9 -1.5(5) . . . . ?
C14 C9 C10 C11 -0.9(6) . . . . ?
C15 C13 C14 C9 -178.4(3) . . . . ?
C16 C17 C18 C19 -178.7(3) . . . . ?
C16 C17 C22 N4 -179.7(3) . . . . ?
C17 C18 C19 C20 -1.6(5) . . . . ?
C18 C17 C22 N4 0.2(4) . . . . ?
C18 C19 C20 N4 0.2(5) . . . . ?
C18 C19 C20 C21 -179.4(3) . . . . ?
C20 N4 C22 C17 -1.6(4) . . . . ?
C22 N4 C20 C19 1.5(4) . . . . ?
C22 N4 C20 C21 -178.9(3) . . . . ?
C22 C17 C18 C19 1.5(4) . . . . ?
C23 N1 C27 C26 0.4(4) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C24 C25 C26 C27 -1.6(5) . . . . ?
C24 C25 C26 C28 178.8(3) . . . . ?
C25 C26 C27 N1 1.0(5) . . . . ?
C27 N1 C23 C24 -1.3(5) . . . . ?
C28 C26 C27 N1 -179.3(3) . . . . ?
C29 C30 C31 C32 178.1(4) . . . . ?
C29 C30 C35 C34 -176.5(3) . . . . ?
C29 C30 C35 C36 5.3(5) . . . . ?
C30 C31 C32 C33 -1.3(6) . . . . ?
C30 C35 C36 O1 -57.7(5) . . . . ?
C30 C35 C36 O2 122.2(3) . . . . ?
C31 C30 C35 C34 2.5(5) . . . . ?
C31 C30 C35 C36 -175.7(3) . . . . ?
C31 C32 C33 C34 1.9(6) . . . . ?
C32 C33 C34 C35 -0.3(5) . . . . ?
C32 C33 C34 C38 -177.0(3) . . . . ?
C33 C34 C35 C30 -1.9(5) . . . . ?
C33 C34 C35 C36 176.3(3) . . . . ?
C34 C35 C36 O1 124.2(4) . . . . ?
C34 C35 C36 O2 -56.0(4) . . . . ?
C35 C30 C31 C32 -0.9(6) . . . . ?
C37 O2 C36 O1 -5.8(5) . . . . ?
C37 O2 C36 C35 174.3(3) . . . . ?
C38 C34 C35 C30 174.7(3) . . . . ?
C38 C34 C35 C36 -7.1(5) . . . . ?
C39 C40 C41 N3 -179.8(3) . . . . ?
C39 C40 C42 C43 179.5(3) . . . . ?
C40 C42 C43 C44 1.2(6) . . . . ?
C41 N3 C44 C43 0.5(5) . . . . ?
C41 C40 C42 C43 -1.3(5) . . . . ?
C42 C40 C41 N3 1.0(5) . . . . ?
C42 C43 C44 N3 -0.8(6) . . . . ?
C44 N3 C41 C40 -0.6(4) . . . . ?
O3 S1 C45 F1 58.9(4) . . . . ?
O3 S1 C45 F2 179.5(3) . . . . ?
O3 S1 C45 F3 -60.3(4) . . . . ?
O4 S1 C45 F1 -61.1(4) . . . . ?
O4 S1 C45 F2 59.5(3) . . . . ?
O4 S1 C45 F3 179.7(3) . . . . ?
O5 S1 C45 F1 178.6(3) . . . . ?
O5 S1 C45 F2 -60.7(3) . . . . ?
O5 S1 C45 F3 59.4(4) . . . . ?
O8 S2 C46 F4 -31.3(10) . . . . ?
O8 S2 C46 F5 -175.9(10) . . . . ?
O8 S2 C46 F9 65.8(8) . . . . ?
O9 S2 C46 F4 81.5(9) . . . . ?
O9 S2 C46 F5 -63.2(10) . . . . ?
O9 S2 C46 F9 178.5(7) . . . . ?
O10 S2 C46 F4 -164.3(9) . . . . ?
O10 S2 C46 F5 51.0(11) . . . . ?
O10 S2 C46 F9 -67.3(9) . . . . ?
O6 S3 C47 F6 165.2(10) . . . . ?
O6 S3 C47 F7 56.2(9) . . . . ?
O6 S3 C47 F8 -67.8(11) . . . . ?
O7 S3 C47 F6 -71.8(9) . . . . ?
O7 S3 C47 F7 179.2(7) . . . . ?
O7 S3 C47 F8 55.1(10) . . . . ?
O11 S3 C47 F6 56.9(9) . . . . ?
O11 S3 C47 F7 -52.1(8) . . . . ?
O11 S3 C47 F8 -176.1(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 195.4 34.3 ?
2 0.242 0.373 0.544 17.1 0.0 ?
3 0.258 0.873 0.956 17.1 0.0 ?
4 0.500 0.500 0.000 195.4 34.1 ?
5 0.742 0.127 0.044 17.1 0.0 ?
6 0.758 0.627 0.456 17.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_240129tym_2
_database_code_depnum_ccdc_archive 'CCDC 2382622'
loop_
_audit_author_name
_audit_author_address
'xuebing Len'
;Shanghai institute of Organic Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H60 N8 O4 Pd2, 4(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C96 H66 F12 N10 O16 Pd2 S4'
_chemical_formula_weight         2184.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   18.5382(3)
_cell_length_b                   20.9397(3)
_cell_length_c                   25.2927(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.5230(10)
_cell_angle_gamma                90
_cell_volume                     9546.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9109
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.947
_cell_measurement_theta_min      2.815
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.618
_exptl_absorpt_coefficient_mu    3.127
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1018 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.7720.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            122638
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.984
_diffrn_reflns_theta_min         2.411
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15761
_reflns_number_total             18177
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1268
_refine_ls_number_reflns         18177
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²+16.3447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1436
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
S4 \\sim O14 \\sim O15 \\sim O16 \\sim C92 \\sim F10 \\sim F11 \\sim F12:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3.a Riding coordinates:
 C96(H96A,H96B,H96C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C16(H16), C18(H18), C19(H19), C21(H21), C32(H32),
 C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C41(H41), C43(H43), C44(H44),
  C45(H45), C49(H49), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C69(H69), C74(H74),
  C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C82(H82),
 C83(H83), C85(H85), C86(H86), C87(H87)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C40(H40A,H40B,
 H40C), C84(H84A,H84B,H84C), C88(H88A,H88B,H88C), C94(H94A,H94B,H94C)
;
_atom_sites_solution_hydrogens   mixed
_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
Pd1 Pd 0.78428(2) 0.28559(2) 0.41733(2) 0.02921(8) Uani 1 1 d . . . . .
Pd2 Pd 0.13394(2) 0.35515(2) 0.18151(2) 0.03047(8) Uani 1 1 d . . . . .
S4 S 0.53918(7) 0.28747(8) 0.34967(7) 0.0731(4) Uani 1 1 d . U . . .
F10 F 0.5037(4) 0.1879(3) 0.2904(2) 0.193(3) Uani 1 1 d . U . . .
F11 F 0.5330(6) 0.1705(3) 0.3744(3) 0.224(4) Uani 1 1 d . U . . .
F12 F 0.4245(4) 0.2175(5) 0.3363(3) 0.224(4) Uani 1 1 d . U . . .
O1 O 0.3847(2) 0.42176(14) 0.42747(13) 0.0612(9) Uani 1 1 d . . . . .
O2 O 0.3764(3) 0.43746(19) 0.33987(16) 0.0837(12) Uani 1 1 d . . . . .
O3 O 0.4720(3) 0.2268(2) 0.1586(2) 0.1083(18) Uani 1 1 d . . . . .
O4 O 0.5850(2) 0.2028(2) 0.1986(2) 0.0877(13) Uani 1 1 d . . . . .
O14 O 0.6143(2) 0.2803(2) 0.34877(19) 0.0783(11) Uani 1 1 d . U . . .
O15 O 0.5311(3) 0.3019(3) 0.4039(2) 0.124(2) Uani 1 1 d . U . . .
O16 O 0.4965(4) 0.3251(4) 0.3052(3) 0.173(3) Uani 1 1 d . U . . .
N1 N 0.76263(17) 0.36261(14) 0.46046(12) 0.0333(6) Uani 1 1 d . . . . .
N2 N 0.11083(17) 0.42262(14) 0.23302(11) 0.0327(6) Uani 1 1 d . . . . .
N3 N 0.15720(18) 0.28868(15) 0.12885(13) 0.0373(7) Uani 1 1 d . . . . .
N4 N 0.80494(17) 0.20933(15) 0.37257(12) 0.0353(7) Uani 1 1 d . . . . .
N5 N 0.15643(17) 0.42761(15) 0.13394(11) 0.0344(7) Uani 1 1 d . . . . .
N6 N 0.80306(17) 0.34542(15) 0.35858(12) 0.0355(7) Uani 1 1 d . . . . .
N7 N 0.12110(18) 0.28374(15) 0.23256(13) 0.0383(7) Uani 1 1 d . . . . .
N8 N 0.75924(16) 0.22546(14) 0.47363(12) 0.0324(6) Uani 1 1 d . . . . .
C1 C 0.8150(2) 0.38830(19) 0.50059(14) 0.0380(8) Uani 1 1 d . . . . .
C2 C 0.7987(3) 0.4439(2) 0.52625(16) 0.0476(10) Uani 1 1 d . . . . .
H2 H 0.835458 0.462264 0.554738 0.057 Uiso 1 1 calc R U . . .
C3 C 0.7308(3) 0.4720(2) 0.51089(17) 0.0480(10) Uani 1 1 d . . . . .
H3 H 0.720831 0.510417 0.527801 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6758(2) 0.44405(19) 0.47018(15) 0.0402(9) Uani 1 1 d . . . . .
C5 C 0.6951(2) 0.38942(18) 0.44580(15) 0.0361(8) Uani 1 1 d . . . . .
H5 H 0.658901 0.370068 0.417461 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6038(3) 0.4730(2) 0.45393(16) 0.0441(9) Uani 1 1 d . . . . .
C7 C 0.5462(2) 0.50145(19) 0.44287(16) 0.0425(9) Uani 1 1 d . . . . .
C8 C 0.4835(2) 0.54284(18) 0.43111(15) 0.0388(8) Uani 1 1 d . . . . .
C9 C 0.4123(2) 0.52368(19) 0.40358(15) 0.0407(9) Uani 1 1 d . . . . .
C10 C 0.3931(3) 0.4557(2) 0.38717(18) 0.0483(10) Uani 1 1 d . . . . .
C11 C 0.3619(4) 0.3561(2) 0.4161(3) 0.0765(17) Uani 1 1 d . . . . .
H11A H 0.394164 0.335656 0.395414 0.115 Uiso 1 1 calc R U . . .
H11B H 0.310429 0.354955 0.394753 0.115 Uiso 1 1 calc R U . . .
H11C H 0.365567 0.333095 0.450377 0.115 Uiso 1 1 calc R U . . .
C12 C 0.3540(2) 0.56728(19) 0.39150(16) 0.0408(9) Uani 1 1 d . . . . .
C13 C 0.2827(2) 0.5470(2) 0.36110(16) 0.0456(10) Uani 1 1 d . . . . .
C14 C 0.2247(3) 0.5281(2) 0.33497(16) 0.0442(9) Uani 1 1 d . . . . .
C15 C 0.1598(2) 0.50103(18) 0.30059(14) 0.0386(8) Uani 1 1 d . . . . .
C16 C 0.1684(2) 0.45019(18) 0.26730(14) 0.0353(8) Uani 1 1 d . . . . .
H16 H 0.216944 0.434422 0.268926 0.042 Uiso 1 1 calc R U . . .
C17 C 0.1095(2) 0.2754(2) 0.08058(16) 0.0434(9) Uani 1 1 d . . . . .
C18 C 0.1273(3) 0.2289(2) 0.04773(19) 0.0557(12) Uani 1 1 d . . . . .
H18 H 0.094311 0.220338 0.013664 0.067 Uiso 1 1 calc R U . . .
C19 C 0.1921(3) 0.1942(2) 0.06297(19) 0.0550(12) Uani 1 1 d . . . . .
H19 H 0.203473 0.161703 0.039981 0.066 Uiso 1 1 calc R U . . .
C20 C 0.2407(2) 0.2077(2) 0.11278(18) 0.0451(9) Uani 1 1 d . . . . .
C21 C 0.2206(2) 0.25533(19) 0.14416(16) 0.0394(8) Uani 1 1 d . . . . .
H21 H 0.253035 0.265010 0.178207 0.047 Uiso 1 1 calc R U . . .
C22 C 0.3074(3) 0.1715(2) 0.13157(19) 0.0508(10) Uani 1 1 d . . . . .
C23 C 0.3630(3) 0.1416(2) 0.14765(19) 0.0529(11) Uani 1 1 d . . . . .
C24 C 0.4225(2) 0.0991(2) 0.17101(17) 0.0478(10) Uani 1 1 d . . . . .
C25 C 0.4963(3) 0.1198(2) 0.19121(18) 0.0511(11) Uani 1 1 d . . . . .
C26 C 0.5163(3) 0.1888(2) 0.1817(2) 0.0552(11) Uani 1 1 d . . . . .
C27 C 0.6046(4) 0.2690(3) 0.1921(4) 0.101(2) Uani 1 1 d . . . . .
H27A H 0.578647 0.284097 0.155968 0.152 Uiso 1 1 calc R U . . .
H27B H 0.658261 0.272345 0.195878 0.152 Uiso 1 1 calc R U . . .
H27C H 0.590018 0.295114 0.220001 0.152 Uiso 1 1 calc R U . . .
C28 C 0.5493(2) 0.0746(2) 0.21901(18) 0.0510(11) Uani 1 1 d . . . . .
C29 C 0.6232(3) 0.0929(2) 0.24672(18) 0.0521(11) Uani 1 1 d . . . . .
C30 C 0.6831(3) 0.1056(2) 0.27337(19) 0.0530(11) Uani 1 1 d . . . . .
C31 C 0.7499(2) 0.1304(2) 0.30726(16) 0.0448(9) Uani 1 1 d . . . . .
C32 C 0.7449(2) 0.1818(2) 0.34068(15) 0.0401(9) Uani 1 1 d . . . . .
H32 H 0.697206 0.198138 0.341066 0.048 Uiso 1 1 calc R U . . .
C33 C 0.8737(2) 0.18707(19) 0.37283(15) 0.0383(8) Uani 1 1 d . . . . .
C34 C 0.8817(2) 0.1357(2) 0.34011(18) 0.0478(10) Uani 1 1 d . . . . .
H34 H 0.929882 0.120068 0.340320 0.057 Uiso 1 1 calc R U . . .
C35 C 0.8212(3) 0.1074(2) 0.30772(18) 0.0513(11) Uani 1 1 d . . . . .
H35 H 0.827114 0.072213 0.285442 0.062 Uiso 1 1 calc R U . . .
C36 C 0.9412(2) 0.2185(2) 0.4086(2) 0.0515(11) Uani 1 1 d . . . . .
H36A H 0.979174 0.186041 0.422094 0.077 Uiso 1 1 calc R U . . .
H36B H 0.927259 0.239352 0.439402 0.077 Uiso 1 1 calc R U . . .
H36C H 0.961043 0.250396 0.387398 0.077 Uiso 1 1 calc R U . . .
C37 C 0.5288(3) 0.0114(3) 0.22209(18) 0.0566(12) Uani 1 1 d . . . . .
H37 H 0.564686 -0.018652 0.240052 0.068 Uiso 1 1 calc R U . . .
C38 C 0.4578(3) -0.0089(2) 0.1998(2) 0.0576(12) Uani 1 1 d . . . . .
H38 H 0.445278 -0.052762 0.201510 0.069 Uiso 1 1 calc R U . . .
C39 C 0.4043(3) 0.0350(3) 0.17471(19) 0.0550(11) Uani 1 1 d . . . . .
H39 H 0.354899 0.021123 0.159986 0.066 Uiso 1 1 calc R U . . .
C40 C 0.0384(2) 0.3116(3) 0.06399(18) 0.0556(12) Uani 1 1 d . . . . .
H40A H 0.046857 0.351018 0.045441 0.083 Uiso 1 1 calc R U . . .
H40B H 0.020260 0.322177 0.096327 0.083 Uiso 1 1 calc R U . . .
H40C H 0.001536 0.285328 0.039316 0.083 Uiso 1 1 calc R U . . .
C41 C 0.2281(2) 0.43887(19) 0.13453(15) 0.0382(8) Uani 1 1 d . . . . .
H41 H 0.265197 0.413567 0.157449 0.046 Uiso 1 1 calc R U . . .
C42 C 0.2500(2) 0.4857(2) 0.10318(16) 0.0414(9) Uani 1 1 d . . . . .
C43 C 0.1930(2) 0.5229(2) 0.06947(17) 0.0484(10) Uani 1 1 d . . . . .
H43 H 0.205178 0.555401 0.046812 0.058 Uiso 1 1 calc R U . . .
C44 C 0.1212(2) 0.5116(2) 0.07004(16) 0.0460(10) Uani 1 1 d . . . . .
H44 H 0.082635 0.536243 0.047917 0.055 Uiso 1 1 calc R U . . .
C45 C 0.1045(2) 0.46432(19) 0.10280(15) 0.0395(8) Uani 1 1 d . . . . .
H45 H 0.054081 0.457414 0.103350 0.047 Uiso 1 1 calc R U . . .
C46 C 0.3269(2) 0.4942(2) 0.10400(17) 0.0472(10) Uani 1 1 d . . . . .
C47 C 0.3914(2) 0.4978(2) 0.10494(17) 0.0470(10) Uani 1 1 d . . . . .
C48 C 0.4688(2) 0.4992(2) 0.10673(16) 0.0414(9) Uani 1 1 d . . . . .
C49 C 0.5190(2) 0.4677(2) 0.14835(16) 0.0435(9) Uani 1 1 d . . . . .
H49 H 0.501087 0.445018 0.175228 0.052 Uiso 1 1 calc R U . . .
C50 C 0.5949(2) 0.4690(2) 0.15098(16) 0.0400(8) Uani 1 1 d . . . . .
C51 C 0.6473(2) 0.4405(2) 0.19470(17) 0.0456(9) Uani 1 1 d . . . . .
C52 C 0.6945(2) 0.4201(2) 0.23159(17) 0.0450(9) Uani 1 1 d . . . . .
C53 C 0.7557(2) 0.4017(2) 0.27528(16) 0.0410(9) Uani 1 1 d . . . . .
C54 C 0.7459(2) 0.36193(19) 0.31684(16) 0.0382(8) Uani 1 1 d . . . . .
H54 H 0.697726 0.345834 0.316034 0.046 Uiso 1 1 calc R U . . .
C55 C 0.8700(2) 0.3693(2) 0.35984(17) 0.0464(10) Uani 1 1 d . . . . .
H55 H 0.909677 0.359391 0.389949 0.056 Uiso 1 1 calc R U . . .
C56 C 0.8841(2) 0.4081(2) 0.31911(19) 0.0528(11) Uani 1 1 d . . . . .
H56 H 0.932977 0.422933 0.320573 0.063 Uiso 1 1 calc R U . . .
C57 C 0.8270(2) 0.4246(2) 0.27694(18) 0.0489(10) Uani 1 1 d . . . . .
H57 H 0.835533 0.451513 0.248788 0.059 Uiso 1 1 calc R U . . .
C58 C 0.6199(2) 0.5018(2) 0.10998(17) 0.0453(9) Uani 1 1 d . . . . .
H58 H 0.671465 0.502895 0.110924 0.054 Uiso 1 1 calc R U . . .
C59 C 0.5707(2) 0.5320(2) 0.06876(18) 0.0502(10) Uani 1 1 d . . . . .
H59 H 0.588268 0.553629 0.041253 0.060 Uiso 1 1 calc R U . . .
C60 C 0.4950(2) 0.5312(2) 0.06680(18) 0.0493(10) Uani 1 1 d . . . . .
H60 H 0.461314 0.552537 0.038187 0.059 Uiso 1 1 calc R U . . .
C61 C 0.1761(2) 0.27360(19) 0.27731(16) 0.0396(8) Uani 1 1 d . . . . .
H61 H 0.219718 0.298922 0.282849 0.048 Uiso 1 1 calc R U . . .
C62 C 0.1706(2) 0.2271(2) 0.31557(17) 0.0435(9) Uani 1 1 d . . . . .
C63 C 0.1059(3) 0.1903(2) 0.3070(2) 0.0543(11) Uani 1 1 d . . . . .
H63 H 0.100067 0.158714 0.332634 0.065 Uiso 1 1 calc R U . . .
C64 C 0.0504(3) 0.2005(2) 0.2603(2) 0.0547(12) Uani 1 1 d . . . . .
H64 H 0.006658 0.175272 0.253249 0.066 Uiso 1 1 calc R U . . .
C65 C 0.0594(2) 0.2477(2) 0.22430(18) 0.0461(10) Uani 1 1 d . . . . .
H65 H 0.020908 0.254876 0.192754 0.055 Uiso 1 1 calc R U . . .
C66 C 0.2289(2) 0.21802(19) 0.36296(17) 0.0439(9) Uani 1 1 d . . . . .
C67 C 0.2741(2) 0.20868(19) 0.40514(17) 0.0426(9) Uani 1 1 d . . . . .
C68 C 0.3232(2) 0.19467(18) 0.45669(15) 0.0375(8) Uani 1 1 d . . . . .
C69 C 0.3997(2) 0.19694(18) 0.46346(15) 0.0368(8) Uani 1 1 d . . . . .
H69 H 0.420052 0.209345 0.433852 0.044 Uiso 1 1 calc R U . . .
C70 C 0.4470(2) 0.18124(17) 0.51319(15) 0.0343(8) Uani 1 1 d . . . . .
C71 C 0.5260(2) 0.18092(17) 0.51791(15) 0.0362(8) Uani 1 1 d . . . . .
C72 C 0.5908(2) 0.18097(18) 0.51848(16) 0.0381(8) Uani 1 1 d . . . . .
C73 C 0.6676(2) 0.18205(17) 0.51617(15) 0.0355(8) Uani 1 1 d . . . . .
C74 C 0.6895(2) 0.22352(17) 0.47974(15) 0.0347(8) Uani 1 1 d . . . . .
H74 H 0.653630 0.251353 0.458516 0.042 Uiso 1 1 calc R U . . .
C75 C 0.8103(2) 0.18660(18) 0.50453(16) 0.0385(8) Uani 1 1 d . . . . .
H75 H 0.859861 0.187973 0.500330 0.046 Uiso 1 1 calc R U . . .
C76 C 0.7931(2) 0.14537(19) 0.54163(17) 0.0426(9) Uani 1 1 d . . . . .
H76 H 0.830319 0.118731 0.562878 0.051 Uiso 1 1 calc R U . . .
C77 C 0.7211(2) 0.14274(18) 0.54799(16) 0.0408(9) Uani 1 1 d . . . . .
H77 H 0.708335 0.114482 0.573734 0.049 Uiso 1 1 calc R U . . .
C78 C 0.4171(2) 0.1649(2) 0.55656(17) 0.0484(10) Uani 1 1 d . . . . .
H78 H 0.448940 0.154564 0.590706 0.058 Uiso 1 1 calc R U . . .
C79 C 0.3406(3) 0.1637(3) 0.55025(18) 0.0606(13) Uani 1 1 d . . . . .
H79 H 0.320310 0.153045 0.580321 0.073 Uiso 1 1 calc R U . . .
C80 C 0.2939(2) 0.1777(2) 0.50075(18) 0.0513(10) Uani 1 1 d . . . . .
H80 H 0.241693 0.175761 0.496593 0.062 Uiso 1 1 calc R U . . .
C81 C 0.0404(2) 0.44344(18) 0.23042(14) 0.0345(8) Uani 1 1 d . . . . .
C82 C 0.0292(2) 0.49496(19) 0.26194(16) 0.0416(9) Uani 1 1 d . . . . .
H82 H -0.019708 0.510427 0.259170 0.050 Uiso 1 1 calc R U . . .
C83 C 0.0877(2) 0.52399(19) 0.29710(16) 0.0427(9) Uani 1 1 d . . . . .
H83 H 0.079429 0.559091 0.318760 0.051 Uiso 1 1 calc R U . . .
C84 C -0.0224(2) 0.4094(2) 0.19435(17) 0.0445(9) Uani 1 1 d . . . . .
H84A H -0.028704 0.367522 0.209887 0.067 Uiso 1 1 calc R U . . .
H84B H -0.012101 0.403873 0.158348 0.067 Uiso 1 1 calc R U . . .
H84C H -0.067917 0.434486 0.190959 0.067 Uiso 1 1 calc R U . . .
C85 C 0.3663(2) 0.6305(2) 0.40936(18) 0.0452(9) Uani 1 1 d . . . . .
H85 H 0.326591 0.660374 0.402243 0.054 Uiso 1 1 calc R U . . .
C86 C 0.4366(2) 0.64946(18) 0.43751(19) 0.0463(10) Uani 1 1 d . . . . .
H86 H 0.444484 0.692310 0.449849 0.056 Uiso 1 1 calc R U . . .
C87 C 0.4948(2) 0.60717(19) 0.44778(17) 0.0433(9) Uani 1 1 d . . . . .
H87 H 0.542890 0.621230 0.466134 0.052 Uiso 1 1 calc R U . . .
C88 C 0.8898(2) 0.3568(2) 0.51668(17) 0.0472(10) Uani 1 1 d . . . . .
H88A H 0.883374 0.310902 0.521687 0.071 Uiso 1 1 calc R U . . .
H88B H 0.918076 0.375452 0.550784 0.071 Uiso 1 1 calc R U . . .
H88C H 0.916643 0.363473 0.488056 0.071 Uiso 1 1 calc R U . . .
C92 C 0.5006(6) 0.2105(5) 0.3374(4) 0.121(2) Uani 1 1 d . U . . .
S1 S 0.86109(6) 0.22390(5) 0.14023(4) 0.0428(2) Uani 1 1 d . . . . .
F1 F 0.7899(2) 0.3124(2) 0.17895(15) 0.1016(13) Uani 1 1 d . . . . .
F2 F 0.8810(3) 0.2714(2) 0.23821(13) 0.1001(13) Uani 1 1 d . . . . .
F3 F 0.7794(3) 0.2183(3) 0.21043(18) 0.1292(19) Uani 1 1 d . . . . .
O5 O 0.90837(17) 0.27323(16) 0.12799(13) 0.0557(8) Uani 1 1 d . . . . .
O6 O 0.79564(17) 0.21203(15) 0.09821(13) 0.0525(8) Uani 1 1 d . . . . .
O7 O 0.9010(2) 0.16913(16) 0.16485(16) 0.0740(11) Uani 1 1 d . . . . .
C89 C 0.8256(3) 0.2575(3) 0.1946(2) 0.0712(15) Uani 1 1 d . . . . .
S2 S 0.08678(6) 0.04185(5) 0.42089(5) 0.0506(3) Uani 1 1 d . . . . .
F4 F 0.18114(15) -0.01906(14) 0.37676(12) 0.0628(7) Uani 1 1 d . . . . .
F5 F 0.20454(16) 0.08075(15) 0.38919(16) 0.0782(9) Uani 1 1 d . . . . .
F6 F 0.22907(14) 0.01669(15) 0.45683(13) 0.0680(8) Uani 1 1 d . . . . .
O8 O 0.07166(16) -0.02020(15) 0.44032(13) 0.0528(7) Uani 1 1 d . . . . .
O9 O 0.04356(17) 0.05766(17) 0.36738(15) 0.0618(9) Uani 1 1 d . . . . .
O10 O 0.0967(2) 0.09262(19) 0.46055(19) 0.0843(12) Uani 1 1 d . . . . .
C90 C 0.1792(2) 0.0299(2) 0.4099(2) 0.0496(10) Uani 1 1 d . . . . .
S3 S 0.07825(6) 0.40427(6) 0.43314(5) 0.0518(3) Uani 1 1 d . . . . .
F7 F 0.1235(2) 0.29258(16) 0.41091(15) 0.0843(10) Uani 1 1 d . . . . .
F8 F 0.0512(2) 0.34001(19) 0.34271(13) 0.0882(11) Uani 1 1 d . . . . .
F9 F 0.1640(2) 0.36907(19) 0.36939(17) 0.0968(12) Uani 1 1 d . . . . .
O11 O 0.0535(2) 0.45928(17) 0.39973(13) 0.0622(9) Uani 1 1 d . . . . .
O12 O 0.02270(18) 0.36835(18) 0.45067(14) 0.0621(9) Uani 1 1 d . . . . .
O13 O 0.1465(2) 0.41303(19) 0.47363(16) 0.0834(13) Uani 1 1 d . . . . .
C91 C 0.1048(3) 0.3520(3) 0.3883(2) 0.0710(16) Uani 1 1 d . . . . .
N9 N 0.2160(3) 0.0061(3) 0.1116(2) 0.0893(16) Uani 1 1 d . . . . .
C93 C 0.1584(4) 0.0271(3) 0.1016(3) 0.0815(17) Uani 1 1 d . . . . .
C94 C 0.0843(4) 0.0555(5) 0.0918(4) 0.135(4) Uani 1 1 d . . . . .
H94A H 0.075123 0.080749 0.058205 0.202 Uiso 1 1 calc R U . . .
H94B H 0.081212 0.083282 0.122337 0.202 Uiso 1 1 calc R U . . .
H94C H 0.047099 0.021594 0.088132 0.202 Uiso 1 1 calc R U . . .
N10 N 0.1619(8) 0.0818(7) 0.2298(7) 0.243(8) Uani 1 1 d . . . . .
C95 C 0.2232(9) 0.0932(5) 0.2497(5) 0.143(4) Uani 1 1 d . . . . .
C96 C 0.2974(6) 0.1118(5) 0.2708(4) 0.124(3) Uani 1 1 d . . . . .
H96A H 0.330526 0.082697 0.257392 0.187 Uiso 1 1 d R U . . .
H96B H 0.308646 0.110187 0.310582 0.187 Uiso 1 1 d R U . . .
H96C H 0.304606 0.155427 0.258972 0.187 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.039(3) . ?
Pd1 N4 2.045(3) . ?
Pd1 N6 2.035(3) . ?
Pd1 N8 2.034(3) . ?
Pd2 N2 2.034(3) . ?
Pd2 N3 2.041(3) . ?
Pd2 N5 2.039(3) . ?
Pd2 N7 2.026(3) . ?
S4 O14 1.406(4) . ?
S4 O15 1.447(5) . ?
S4 O16 1.448(6) . ?
S4 C92 1.760(9) . ?
F10 C92 1.293(8) . ?
F11 C92 1.296(13) . ?
F12 C92 1.411(12) . ?
O1 C10 1.282(5) . ?
O1 C11 1.449(5) . ?
O2 C10 1.225(6) . ?
O3 C26 1.194(6) . ?
O4 C26 1.279(6) . ?
O4 C27 1.451(7) . ?
N1 C1 1.342(5) . ?
N1 C5 1.343(5) . ?
N2 C16 1.339(5) . ?
N2 C81 1.363(5) . ?
N3 C17 1.358(5) . ?
N3 C21 1.343(5) . ?
N4 C32 1.343(5) . ?
N4 C33 1.355(5) . ?
N5 C41 1.347(5) . ?
N5 C45 1.335(5) . ?
N6 C54 1.354(5) . ?
N6 C55 1.332(5) . ?
N7 C61 1.351(5) . ?
N7 C65 1.346(5) . ?
N8 C74 1.339(5) . ?
N8 C75 1.350(5) . ?
C1 C2 1.400(6) . ?
C1 C88 1.504(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(6) . ?
C4 C5 1.385(5) . ?
C4 C6 1.436(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.197(6) . ?
C7 C8 1.425(6) . ?
C8 C9 1.399(6) . ?
C8 C87 1.413(5) . ?
C9 C10 1.501(5) . ?
C9 C12 1.393(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.429(6) . ?
C12 C85 1.400(6) . ?
C13 C14 1.191(6) . ?
C14 C15 1.426(6) . ?
C15 C16 1.389(5) . ?
C15 C83 1.405(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(6) . ?
C17 C40 1.491(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(6) . ?
C20 C21 1.379(6) . ?
C20 C22 1.435(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.192(6) . ?
C23 C24 1.434(6) . ?
C24 C25 1.413(6) . ?
C24 C39 1.392(7) . ?
C25 C26 1.524(7) . ?
C25 C28 1.427(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.436(6) . ?
C28 C37 1.384(7) . ?
C29 C30 1.187(6) . ?
C30 C31 1.429(6) . ?
C31 C32 1.385(6) . ?
C31 C35 1.404(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(6) . ?
C33 C36 1.513(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.361(7) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.372(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(7) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.380(6) . ?
C42 C43 1.425(6) . ?
C42 C46 1.432(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.355(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.372(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.193(6) . ?
C47 C48 1.427(6) . ?
C48 C49 1.397(5) . ?
C48 C60 1.391(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(6) . ?
C50 C51 1.422(6) . ?
C50 C58 1.409(6) . ?
C51 C52 1.198(6) . ?
C52 C53 1.439(5) . ?
C53 C54 1.386(6) . ?
C53 C57 1.397(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.384(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.360(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.370(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(6) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.393(6) . ?
C62 C63 1.400(6) . ?
C62 C66 1.427(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.389(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.379(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.209(6) . ?
C67 C68 1.435(5) . ?
C68 C69 1.389(5) . ?
C68 C80 1.395(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.394(5) . ?
C70 C71 1.442(5) . ?
C70 C78 1.382(6) . ?
C71 C72 1.197(5) . ?
C72 C73 1.440(5) . ?
C73 C74 1.393(5) . ?
C73 C77 1.391(5) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.367(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.382(6) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C78 C79 1.391(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.376(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.386(5) . ?
C81 C84 1.483(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.373(6) . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85 0.9500 . ?
C85 C86 1.389(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.374(6) . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
S1 O5 1.434(3) . ?
S1 O6 1.436(3) . ?
S1 O7 1.427(3) . ?
S1 C89 1.801(6) . ?
F1 C89 1.340(7) . ?
F2 C89 1.351(7) . ?
F3 C89 1.315(7) . ?
S2 O8 1.440(3) . ?
S2 O9 1.441(3) . ?
S2 O10 1.444(4) . ?
S2 C90 1.815(4) . ?
F4 C90 1.331(5) . ?
F5 C90 1.321(5) . ?
F6 C90 1.352(5) . ?
S3 O11 1.439(3) . ?
S3 O12 1.427(4) . ?
S3 O13 1.441(4) . ?
S3 C91 1.729(7) . ?
F7 C91 1.379(6) . ?
F8 C91 1.357(6) . ?
F9 C91 1.345(6) . ?
N9 C93 1.127(8) . ?
C93 C94 1.464(10) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
N10 C95 1.154(15) . ?
C95 C96 1.409(15) . ?
C96 H96A 0.9799 . ?
C96 H96B 0.9802 . ?
C96 H96C 0.9799 . ?

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
N1 Pd1 N4 178.77(12) . . ?
N6 Pd1 N1 89.56(12) . . ?
N6 Pd1 N4 89.44(12) . . ?
N8 Pd1 N1 90.54(12) . . ?
N8 Pd1 N4 90.41(12) . . ?
N8 Pd1 N6 176.66(12) . . ?
N2 Pd2 N3 179.00(12) . . ?
N2 Pd2 N5 87.93(12) . . ?
N5 Pd2 N3 91.08(13) . . ?
N7 Pd2 N2 91.76(12) . . ?
N7 Pd2 N3 89.25(13) . . ?
N7 Pd2 N5 174.90(12) . . ?
O14 S4 O15 111.1(3) . . ?
O14 S4 O16 114.1(5) . . ?
O14 S4 C92 105.2(4) . . ?
O15 S4 O16 117.7(4) . . ?
O15 S4 C92 103.3(4) . . ?
O16 S4 C92 103.6(5) . . ?
C10 O1 C11 117.0(4) . . ?
C26 O4 C27 115.9(5) . . ?
C1 N1 Pd1 121.6(3) . . ?
C1 N1 C5 120.3(3) . . ?
C5 N1 Pd1 118.1(2) . . ?
C16 N2 Pd2 117.3(3) . . ?
C16 N2 C81 120.2(3) . . ?
C81 N2 Pd2 122.3(2) . . ?
C17 N3 Pd2 122.2(3) . . ?
C21 N3 Pd2 118.1(2) . . ?
C21 N3 C17 119.7(3) . . ?
C32 N4 Pd1 115.6(2) . . ?
C32 N4 C33 120.1(3) . . ?
C33 N4 Pd1 124.3(3) . . ?
C41 N5 Pd2 117.5(2) . . ?
C45 N5 Pd2 123.9(3) . . ?
C45 N5 C41 118.6(3) . . ?
C54 N6 Pd1 119.3(3) . . ?
C55 N6 Pd1 122.1(3) . . ?
C55 N6 C54 118.5(3) . . ?
C61 N7 Pd2 118.2(3) . . ?
C65 N7 Pd2 122.5(3) . . ?
C65 N7 C61 119.3(3) . . ?
C74 N8 Pd1 119.0(2) . . ?
C74 N8 C75 118.7(3) . . ?
C75 N8 Pd1 122.3(3) . . ?
N1 C1 C2 119.2(4) . . ?
N1 C1 C88 119.1(3) . . ?
C2 C1 C88 121.7(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C6 120.3(4) . . ?
C5 C4 C3 117.0(4) . . ?
C5 C4 C6 122.7(4) . . ?
N1 C5 C4 122.9(4) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 C4 174.5(5) . . ?
C6 C7 C8 172.4(5) . . ?
C9 C8 C7 123.9(4) . . ?
C9 C8 C87 118.6(4) . . ?
C87 C8 C7 117.4(4) . . ?
C8 C9 C10 123.0(4) . . ?
C12 C9 C8 121.0(4) . . ?
C12 C9 C10 116.0(4) . . ?
O1 C10 C9 111.8(3) . . ?
O2 C10 O1 123.6(4) . . ?
O2 C10 C9 123.8(4) . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 C13 119.8(4) . . ?
C9 C12 C85 119.3(4) . . ?
C85 C12 C13 120.9(4) . . ?
C14 C13 C12 177.2(5) . . ?
C13 C14 C15 173.7(5) . . ?
C16 C15 C14 118.3(4) . . ?
C16 C15 C83 117.8(4) . . ?
C83 C15 C14 123.9(4) . . ?
N2 C16 C15 122.4(4) . . ?
N2 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N3 C17 C18 119.4(4) . . ?
N3 C17 C40 119.7(4) . . ?
C18 C17 C40 120.9(4) . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.5(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.8(4) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 C22 121.1(4) . . ?
C21 C20 C19 117.5(4) . . ?
C21 C20 C22 121.4(4) . . ?
N3 C21 C20 123.1(4) . . ?
N3 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C23 C22 C20 179.4(5) . . ?
C22 C23 C24 170.7(5) . . ?
C25 C24 C23 123.1(4) . . ?
C39 C24 C23 116.8(4) . . ?
C39 C24 C25 120.1(4) . . ?
C24 C25 C26 119.0(4) . . ?
C24 C25 C28 118.1(4) . . ?
C28 C25 C26 122.9(4) . . ?
O3 C26 O4 121.9(5) . . ?
O3 C26 C25 122.9(5) . . ?
O4 C26 C25 115.1(4) . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 C29 122.1(4) . . ?
C37 C28 C25 119.7(4) . . ?
C37 C28 C29 118.1(4) . . ?
C30 C29 C28 174.5(6) . . ?
C29 C30 C31 170.8(5) . . ?
C32 C31 C30 118.4(4) . . ?
C32 C31 C35 117.3(4) . . ?
C35 C31 C30 124.3(4) . . ?
N4 C32 C31 122.4(4) . . ?
N4 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
N4 C33 C34 119.7(4) . . ?
N4 C33 C36 119.9(3) . . ?
C34 C33 C36 120.3(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(4) . . ?
C35 C34 H34 119.7 . . ?
C31 C35 H35 120.1 . . ?
C34 C35 C31 119.9(4) . . ?
C34 C35 H35 120.1 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C28 C37 H37 119.2 . . ?
C38 C37 C28 121.5(5) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.7(5) . . ?
C39 C38 H38 120.2 . . ?
C24 C39 C38 120.6(4) . . ?
C24 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C17 C40 H40A 109.5 . . ?
C17 C40 H40B 109.5 . . ?
C17 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C41 H41 118.7 . . ?
N5 C41 C42 122.6(3) . . ?
C42 C41 H41 118.7 . . ?
C41 C42 C43 117.2(4) . . ?
C41 C42 C46 120.3(4) . . ?
C43 C42 C46 122.5(4) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(4) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.5(4) . . ?
C45 C44 H44 120.2 . . ?
N5 C45 C44 122.7(4) . . ?
N5 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C47 C46 C42 176.5(5) . . ?
C46 C47 C48 177.4(5) . . ?
C49 C48 C47 120.1(4) . . ?
C60 C48 C47 120.4(4) . . ?
C60 C48 C49 119.4(4) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.9(4) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C51 121.8(4) . . ?
C49 C50 C58 118.5(4) . . ?
C58 C50 C51 119.6(4) . . ?
C52 C51 C50 175.5(5) . . ?
C51 C52 C53 173.7(5) . . ?
C54 C53 C52 121.5(4) . . ?
C54 C53 C57 118.3(4) . . ?
C57 C53 C52 120.1(4) . . ?
N6 C54 C53 121.8(4) . . ?
N6 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
N6 C55 H55 118.6 . . ?
N6 C55 C56 122.7(4) . . ?
C56 C55 H55 118.6 . . ?
C55 C56 H56 120.5 . . ?
C57 C56 C55 119.0(4) . . ?
C57 C56 H56 120.5 . . ?
C53 C57 H57 120.2 . . ?
C56 C57 C53 119.6(4) . . ?
C56 C57 H57 120.2 . . ?
C50 C58 H58 119.7 . . ?
C59 C58 C50 120.6(4) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.6(4) . . ?
C60 C59 H59 119.7 . . ?
C48 C60 C59 120.0(4) . . ?
C48 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
N7 C61 H61 119.0 . . ?
N7 C61 C62 121.9(4) . . ?
C62 C61 H61 119.0 . . ?
C61 C62 C63 118.4(4) . . ?
C61 C62 C66 120.9(4) . . ?
C63 C62 C66 120.7(4) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 C62 119.0(4) . . ?
C64 C63 H63 120.5 . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.5(4) . . ?
C65 C64 H64 120.3 . . ?
N7 C65 C64 121.9(4) . . ?
N7 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C67 C66 C62 174.9(5) . . ?
C66 C67 C68 175.3(5) . . ?
C69 C68 C67 121.1(4) . . ?
C69 C68 C80 119.1(4) . . ?
C80 C68 C67 119.7(4) . . ?
C68 C69 H69 119.6 . . ?
C68 C69 C70 120.8(3) . . ?
C70 C69 H69 119.6 . . ?
C69 C70 C71 119.2(3) . . ?
C78 C70 C69 119.4(4) . . ?
C78 C70 C71 121.4(4) . . ?
C72 C71 C70 176.0(4) . . ?
C71 C72 C73 176.9(4) . . ?
C74 C73 C72 118.7(3) . . ?
C77 C73 C72 123.1(4) . . ?
C77 C73 C74 118.3(4) . . ?
N8 C74 C73 122.2(3) . . ?
N8 C74 H74 118.9 . . ?
C73 C74 H74 118.9 . . ?
N8 C75 H75 118.9 . . ?
N8 C75 C76 122.3(4) . . ?
C76 C75 H75 118.9 . . ?
C75 C76 H76 120.3 . . ?
C75 C76 C77 119.4(4) . . ?
C77 C76 H76 120.3 . . ?
C73 C77 H77 120.5 . . ?
C76 C77 C73 119.1(4) . . ?
C76 C77 H77 120.5 . . ?
C70 C78 H78 120.0 . . ?
C70 C78 C79 120.1(4) . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 119.8 . . ?
C80 C79 C78 120.5(4) . . ?
C80 C79 H79 119.8 . . ?
C68 C80 H80 119.9 . . ?
C79 C80 C68 120.1(4) . . ?
C79 C80 H80 119.9 . . ?
N2 C81 C82 119.5(4) . . ?
N2 C81 C84 118.8(3) . . ?
C82 C81 C84 121.7(4) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 C81 121.0(4) . . ?
C83 C82 H82 119.5 . . ?
C15 C83 H83 120.5 . . ?
C82 C83 C15 119.0(4) . . ?
C82 C83 H83 120.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C12 C85 H85 120.1 . . ?
C86 C85 C12 119.9(4) . . ?
C86 C85 H85 120.1 . . ?
C85 C86 H86 119.5 . . ?
C87 C86 C85 121.0(4) . . ?
C87 C86 H86 119.5 . . ?
C8 C87 H87 119.9 . . ?
C86 C87 C8 120.2(4) . . ?
C86 C87 H87 119.9 . . ?
C1 C88 H88A 109.5 . . ?
C1 C88 H88B 109.5 . . ?
C1 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
F10 C92 S4 113.2(6) . . ?
F10 C92 F11 108.3(10) . . ?
F10 C92 F12 106.2(8) . . ?
F11 C92 S4 111.3(7) . . ?
F11 C92 F12 111.9(8) . . ?
F12 C92 S4 105.8(8) . . ?
O5 S1 O6 114.73(19) . . ?
O5 S1 C89 103.5(3) . . ?
O6 S1 C89 103.7(2) . . ?
O7 S1 O5 113.1(2) . . ?
O7 S1 O6 116.5(2) . . ?
O7 S1 C89 103.0(3) . . ?
F1 C89 S1 110.7(4) . . ?
F1 C89 F2 106.5(5) . . ?
F2 C89 S1 111.4(4) . . ?
F3 C89 S1 111.6(5) . . ?
F3 C89 F1 108.3(5) . . ?
F3 C89 F2 108.2(5) . . ?
O8 S2 O9 114.7(2) . . ?
O8 S2 O10 115.5(2) . . ?
O8 S2 C90 101.19(19) . . ?
O9 S2 O10 115.9(2) . . ?
O9 S2 C90 103.0(2) . . ?
O10 S2 C90 103.6(2) . . ?
F4 C90 S2 111.6(3) . . ?
F4 C90 F6 106.3(3) . . ?
F5 C90 S2 112.7(3) . . ?
F5 C90 F4 107.8(4) . . ?
F5 C90 F6 106.2(4) . . ?
F6 C90 S2 111.8(3) . . ?
O11 S3 O13 115.0(2) . . ?
O11 S3 C91 102.8(2) . . ?
O12 S3 O11 116.8(2) . . ?
O12 S3 O13 115.1(2) . . ?
O12 S3 C91 101.9(2) . . ?
O13 S3 C91 102.1(3) . . ?
F7 C91 S3 112.4(4) . . ?
F8 C91 S3 114.2(4) . . ?
F8 C91 F7 104.4(5) . . ?
F9 C91 S3 116.5(5) . . ?
F9 C91 F7 103.9(5) . . ?
F9 C91 F8 104.1(4) . . ?
N9 C93 C94 176.9(9) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N10 C95 C96 174.8(19) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 C2 175.4(3) . . . . ?
Pd1 N1 C1 C88 -4.3(5) . . . . ?
Pd1 N1 C5 C4 -176.2(3) . . . . ?
Pd1 N4 C32 C31 178.8(3) . . . . ?
Pd1 N4 C33 C34 -178.8(3) . . . . ?
Pd1 N4 C33 C36 1.0(5) . . . . ?
Pd1 N6 C54 C53 -179.0(3) . . . . ?
Pd1 N6 C55 C56 177.4(4) . . . . ?
Pd1 N8 C74 C73 177.8(3) . . . . ?
Pd1 N8 C75 C76 -178.8(3) . . . . ?
Pd2 N2 C16 C15 173.6(3) . . . . ?
Pd2 N2 C81 C82 -172.0(3) . . . . ?
Pd2 N2 C81 C84 9.0(4) . . . . ?
Pd2 N3 C17 C18 -178.0(3) . . . . ?
Pd2 N3 C17 C40 1.9(6) . . . . ?
Pd2 N3 C21 C20 177.6(3) . . . . ?
Pd2 N5 C41 C42 178.6(3) . . . . ?
Pd2 N5 C45 C44 -178.1(3) . . . . ?
Pd2 N7 C61 C62 177.6(3) . . . . ?
Pd2 N7 C65 C64 -177.9(4) . . . . ?
O14 S4 C92 F10 -62.1(10) . . . . ?
O14 S4 C92 F11 60.2(7) . . . . ?
O14 S4 C92 F12 -178.0(6) . . . . ?
O15 S4 C92 F10 -178.8(8) . . . . ?
O15 S4 C92 F11 -56.4(8) . . . . ?
O15 S4 C92 F12 65.3(7) . . . . ?
O16 S4 C92 F10 58.0(10) . . . . ?
O16 S4 C92 F11 -179.7(8) . . . . ?
O16 S4 C92 F12 -57.9(7) . . . . ?
N1 C1 C2 C3 -0.1(6) . . . . ?
N2 C81 C82 C83 -2.2(5) . . . . ?
N3 C17 C18 C19 1.3(7) . . . . ?
N4 C33 C34 C35 0.0(6) . . . . ?
N5 C41 C42 C43 0.3(6) . . . . ?
N5 C41 C42 C46 -177.9(4) . . . . ?
N6 C55 C56 C57 2.6(7) . . . . ?
N7 C61 C62 C63 -0.2(7) . . . . ?
N7 C61 C62 C66 -178.9(4) . . . . ?
N8 C75 C76 C77 0.2(6) . . . . ?
C1 N1 C5 C4 0.5(5) . . . . ?
C1 C2 C3 C4 2.0(6) . . . . ?
C2 C3 C4 C5 -2.5(6) . . . . ?
C2 C3 C4 C6 179.5(4) . . . . ?
C3 C4 C5 N1 1.3(6) . . . . ?
C5 N1 C1 C2 -1.1(5) . . . . ?
C5 N1 C1 C88 179.2(3) . . . . ?
C6 C4 C5 N1 179.2(3) . . . . ?
C7 C8 C9 C10 4.8(6) . . . . ?
C7 C8 C9 C12 -177.4(4) . . . . ?
C7 C8 C87 C86 179.9(4) . . . . ?
C8 C9 C10 O1 78.0(5) . . . . ?
C8 C9 C10 O2 -112.5(6) . . . . ?
C8 C9 C12 C13 177.0(4) . . . . ?
C8 C9 C12 C85 -2.9(6) . . . . ?
C9 C8 C87 C86 0.7(6) . . . . ?
C9 C12 C85 C86 1.7(6) . . . . ?
C10 C9 C12 C13 -5.1(5) . . . . ?
C10 C9 C12 C85 175.0(4) . . . . ?
C11 O1 C10 O2 7.0(8) . . . . ?
C11 O1 C10 C9 176.5(4) . . . . ?
C12 C9 C10 O1 -99.9(5) . . . . ?
C12 C9 C10 O2 69.7(6) . . . . ?
C12 C85 C86 C87 0.6(7) . . . . ?
C13 C12 C85 C86 -178.2(4) . . . . ?
C14 C15 C16 N2 -178.8(3) . . . . ?
C14 C15 C83 C82 179.0(4) . . . . ?
C16 N2 C81 C82 2.5(5) . . . . ?
C16 N2 C81 C84 -176.5(3) . . . . ?
C16 C15 C83 C82 0.9(5) . . . . ?
C17 N3 C21 C20 0.6(6) . . . . ?
C17 C18 C19 C20 -0.8(8) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C18 C19 C20 C22 177.6(5) . . . . ?
C19 C20 C21 N3 -0.1(7) . . . . ?
C21 N3 C17 C18 -1.1(6) . . . . ?
C21 N3 C17 C40 178.9(4) . . . . ?
C22 C20 C21 N3 -177.5(4) . . . . ?
C23 C24 C25 C26 -7.8(6) . . . . ?
C23 C24 C25 C28 173.1(4) . . . . ?
C23 C24 C39 C38 -176.1(4) . . . . ?
C24 C25 C26 O3 1.2(8) . . . . ?
C24 C25 C26 O4 -176.3(4) . . . . ?
C24 C25 C28 C29 -172.2(4) . . . . ?
C24 C25 C28 C37 4.5(6) . . . . ?
C25 C24 C39 C38 2.1(7) . . . . ?
C25 C28 C37 C38 -1.2(7) . . . . ?
C26 C25 C28 C29 8.8(7) . . . . ?
C26 C25 C28 C37 -174.4(4) . . . . ?
C27 O4 C26 O3 5.1(9) . . . . ?
C27 O4 C26 C25 -177.4(6) . . . . ?
C28 C25 C26 O3 -179.8(6) . . . . ?
C28 C25 C26 O4 2.7(7) . . . . ?
C28 C37 C38 C39 -1.8(7) . . . . ?
C29 C28 C37 C38 175.6(4) . . . . ?
C30 C31 C32 N4 -177.9(4) . . . . ?
C30 C31 C35 C34 177.7(5) . . . . ?
C32 N4 C33 C34 -0.1(6) . . . . ?
C32 N4 C33 C36 179.7(4) . . . . ?
C32 C31 C35 C34 -0.1(7) . . . . ?
C33 N4 C32 C31 0.1(6) . . . . ?
C33 C34 C35 C31 0.1(7) . . . . ?
C35 C31 C32 N4 0.0(6) . . . . ?
C36 C33 C34 C35 -179.7(4) . . . . ?
C37 C38 C39 C24 1.4(7) . . . . ?
C39 C24 C25 C26 174.1(4) . . . . ?
C39 C24 C25 C28 -4.9(6) . . . . ?
C40 C17 C18 C19 -178.7(5) . . . . ?
C41 N5 C45 C44 2.2(6) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C42 C43 C44 C45 -0.3(7) . . . . ?
C43 C44 C45 N5 -1.2(7) . . . . ?
C45 N5 C41 C42 -1.7(6) . . . . ?
C46 C42 C43 C44 178.9(4) . . . . ?
C47 C48 C49 C50 -179.4(4) . . . . ?
C47 C48 C60 C59 -179.6(4) . . . . ?
C48 C49 C50 C51 176.3(4) . . . . ?
C48 C49 C50 C58 -1.4(6) . . . . ?
C49 C48 C60 C59 -0.4(7) . . . . ?
C49 C50 C58 C59 0.5(7) . . . . ?
C50 C58 C59 C60 0.4(7) . . . . ?
C51 C50 C58 C59 -177.2(4) . . . . ?
C52 C53 C54 N6 -178.8(4) . . . . ?
C52 C53 C57 C56 178.5(4) . . . . ?
C54 N6 C55 C56 -2.9(6) . . . . ?
C54 C53 C57 C56 -0.7(7) . . . . ?
C55 N6 C54 C53 1.4(6) . . . . ?
C55 C56 C57 C53 -0.7(7) . . . . ?
C57 C53 C54 N6 0.4(6) . . . . ?
C58 C59 C60 C48 -0.4(7) . . . . ?
C60 C48 C49 C50 1.4(7) . . . . ?
C61 N7 C65 C64 0.1(7) . . . . ?
C61 C62 C63 C64 1.2(7) . . . . ?
C62 C63 C64 C65 -1.6(8) . . . . ?
C63 C64 C65 N7 1.0(8) . . . . ?
C65 N7 C61 C62 -0.5(6) . . . . ?
C66 C62 C63 C64 -180.0(5) . . . . ?
C67 C68 C69 C70 -177.9(4) . . . . ?
C67 C68 C80 C79 179.5(5) . . . . ?
C68 C69 C70 C71 176.8(3) . . . . ?
C68 C69 C70 C78 -1.8(6) . . . . ?
C69 C68 C80 C79 0.3(7) . . . . ?
C69 C70 C78 C79 0.6(7) . . . . ?
C70 C78 C79 C80 1.0(8) . . . . ?
C71 C70 C78 C79 -177.9(4) . . . . ?
C72 C73 C74 N8 -177.2(3) . . . . ?
C72 C73 C77 C76 177.6(4) . . . . ?
C74 N8 C75 C76 0.2(5) . . . . ?
C74 C73 C77 C76 -1.2(6) . . . . ?
C75 N8 C74 C73 -1.1(5) . . . . ?
C75 C76 C77 C73 0.3(6) . . . . ?
C77 C73 C74 N8 1.6(5) . . . . ?
C78 C79 C80 C68 -1.4(8) . . . . ?
C80 C68 C69 C70 1.3(6) . . . . ?
C81 N2 C16 C15 -1.1(5) . . . . ?
C81 C82 C83 C15 0.5(6) . . . . ?
C83 C15 C16 N2 -0.6(5) . . . . ?
C84 C81 C82 C83 176.8(4) . . . . ?
C85 C86 C87 C8 -1.9(7) . . . . ?
C87 C8 C9 C10 -176.1(4) . . . . ?
C87 C8 C9 C12 1.6(6) . . . . ?
C88 C1 C2 C3 179.6(4) . . . . ?
O5 S1 C89 F1 58.1(5) . . . . ?
O5 S1 C89 F2 -60.1(5) . . . . ?
O5 S1 C89 F3 178.9(4) . . . . ?
O6 S1 C89 F1 -62.0(5) . . . . ?
O6 S1 C89 F2 179.8(4) . . . . ?
O6 S1 C89 F3 58.8(4) . . . . ?
O7 S1 C89 F1 176.2(4) . . . . ?
O7 S1 C89 F2 57.9(5) . . . . ?
O7 S1 C89 F3 -63.1(5) . . . . ?
O8 S2 C90 F4 55.6(3) . . . . ?
O8 S2 C90 F5 177.1(4) . . . . ?
O8 S2 C90 F6 -63.3(3) . . . . ?
O9 S2 C90 F4 -63.3(3) . . . . ?
O9 S2 C90 F5 58.2(4) . . . . ?
O9 S2 C90 F6 177.8(3) . . . . ?
O10 S2 C90 F4 175.6(3) . . . . ?
O10 S2 C90 F5 -62.9(4) . . . . ?
O10 S2 C90 F6 56.7(4) . . . . ?
O11 S3 C91 F7 -173.6(4) . . . . ?
O11 S3 C91 F8 -54.9(4) . . . . ?
O11 S3 C91 F9 66.6(4) . . . . ?
O12 S3 C91 F7 -52.3(4) . . . . ?
O12 S3 C91 F8 66.5(4) . . . . ?
O12 S3 C91 F9 -172.0(4) . . . . ?
O13 S3 C91 F7 66.9(4) . . . . ?
O13 S3 C91 F8 -174.3(4) . . . . ?
O13 S3 C91 F9 -52.8(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 0.4 0.0 ?
2 0.000 0.500 0.500 0.4 0.0 ?
3 0.335 0.144 0.026 23.7 0.0 ?
4 0.364 0.159 0.722 67.3 21.7 ?
5 0.364 0.341 0.222 67.3 21.7 ?
6 0.335 0.356 0.526 23.7 0.0 ?
7 0.636 0.659 0.778 67.3 22.0 ?
8 0.636 0.841 0.278 67.3 22.0 ?
9 0.665 0.644 0.474 23.7 0.0 ?
10 0.665 0.856 0.974 23.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230828tym_926
_database_code_depnum_ccdc_archive 'CCDC 2382623'
loop_
_audit_author_name
_audit_author_address
'xuebing Len'
;Shanghai institute of Organic Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C82 H54 N10 Pd2, 0.125(C8 H12 N4), 4(C F3 O3 S)'
_chemical_formula_sum            'C87 H55.50 F12 N10.50 O12 Pd2 S4'
_chemical_formula_weight         2008.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   22.2210(17)
_cell_length_b                   22.2210(17)
_cell_length_c                   40.370(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19934(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9043
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.71
_cell_measurement_theta_min      7.54
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    2.945
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1906 before and 0.1090 after correction.
The Ratio of minimum to maximum transmission is 0.5611.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8088
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            48153
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.903
_diffrn_reflns_theta_min         2.446
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6186
_reflns_number_total             9493
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.022
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.537
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     710
_refine_ls_number_reflns         9493
_refine_ls_number_restraints     570
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.1346
_refine_ls_restrained_S_all      1.548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3904
_refine_ls_wR_factor_ref         0.4123
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-F3 = C14-F4 = C14-F5
 1.33 with sigma of 0.02
 C14-S6
 1.82 with sigma of 0.02
 S6-O7 = S6-O8 = S6-O9
 1.44 with sigma of 0.02
 C1A-F1 = C1A-F2 = C1A-F6
 1.33 with sigma of 0.02
 C1A-S1
 1.82 with sigma of 0.02
 S1-O2 = S1-O3 = S1-O4
 1.44 with sigma of 0.02
 C1B-F7 = C1B-F8 = C1B-F9
 1.33 with sigma of 0.02
 C1B-S2
 1.82 with sigma of 0.02
 S2-O5 = S2-O6 = S2-O10
 1.44 with sigma of 0.02
 C1D-F13 = C1D-F14 = C1D-F15
 1.33 with sigma of 0.02
 C1D-S4
 1.82 with sigma of 0.02
 S4-O13 = S4-O14 = S4-O15
 1.44 with sigma of 0.02
 C14-O7
 2.58 with sigma of 0.04
 C14-O8
 2.56 with sigma of 0.04
 C14-O9
 2.57 with sigma of 0.04
 C1A-O2
 2.58 with sigma of 0.04
 C1A-O3
 2.56 with sigma of 0.04
 C1A-O4
 2.57 with sigma of 0.04
 C1B-O5
 2.58 with sigma of 0.04
 C1B-O6
 2.56 with sigma of 0.04
 C1B-O10
 2.57 with sigma of 0.04
 C1D-O13
 2.58 with sigma of 0.04
 C1D-O14
 2.56 with sigma of 0.04
 C1D-O15
 2.57 with sigma of 0.04
 C14-F3 \\sim C14-F4 \\sim C14-F5
 with sigma of 0.02
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.04
 S6-F3 \\sim S6-F4 \\sim S6-F5
 with sigma of 0.04
 S6-O7 \\sim S6-O8 \\sim S6-O9
 with sigma of 0.02
 O7-O8 \\sim O8-O9 \\sim O7-O9
 with sigma of 0.04
 C14-O7 \\sim C14-O8 \\sim C14-O9
 with sigma of 0.04
 C1A-F1 \\sim C1A-F2 \\sim C1A-F6
 with sigma of 0.02
 F1-F2 \\sim F2-F6 \\sim F6-F1
 with sigma of 0.04
 S1-F1 \\sim S1-F2 \\sim S1-F6
 with sigma of 0.04
 S1-O2 \\sim S1-O3 \\sim S1-O4
 with sigma of 0.02
 O2-O3 \\sim O3-O4 \\sim O2-O4
 with sigma of 0.04
 C1A-O2 \\sim C1A-O3 \\sim C1A-O4
 with sigma of 0.04
 C1B-F7 \\sim C1B-F8 \\sim C1B-F9
 with sigma of 0.02
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.04
 S2-F7 \\sim S2-F8 \\sim S2-F9
 with sigma of 0.04
 S2-O5 \\sim S2-O6 \\sim S2-O10
 with sigma of 0.02
 O5-O6 \\sim O6-O10 \\sim O5-O10
 with sigma of 0.04
 C1B-O5 \\sim C1B-O6 \\sim C1B-O10
 with sigma of 0.04
 C1D-F13 \\sim C1D-F14 \\sim C1D-F15
 with sigma of 0.02
 F13-F14 \\sim F14-F15 \\sim F15-F13
 with sigma of 0.04
 S4-F13 \\sim S4-F14 \\sim S4-F15
 with sigma of 0.04
 S4-O13 \\sim S4-O14 \\sim S4-O15
 with sigma of 0.02
 O13-O14 \\sim O14-O15 \\sim O13-O15
 with sigma of 0.04
 C1D-O13 \\sim C1D-O14 \\sim C1D-O15
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1A \\sim F1 \\sim F2 \\sim F6 \\sim S1 \\sim O2 \\sim O3 \\sim O4: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1B \\sim F7 \\sim F8 \\sim F9 \\sim S2 \\sim O5 \\sim O6 \\sim O10: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C14 \\sim F3 \\sim F4 \\sim F5 \\sim S6 \\sim O7 \\sim O8 \\sim O9: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S1 \\sim C1A \\sim F1 \\sim F2 \\sim F6 \\sim O2 \\sim O3 \\sim O4: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S2 \\sim C1B \\sim F7 \\sim F8 \\sim F9 \\sim O5 \\sim O6 \\sim O10: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C1D \\sim F13 \\sim F14 \\sim F15 \\sim S4 \\sim O13 \\sim O14 \\sim O15:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim N1: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C14, F3, F4, F5, S6, O7, O8, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, F1, F2, F6, S1, O2, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1B, F7, F8, F9, S2, O5, O6, O10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1D, F13, F14, F15, S4, O13, O14, O15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H44c(0.25) H44a(0.25) H44b(0.25) C14(0.5) F3(0.5) F4(0.5) F5(0.5)
 S6(0.5) O7(0.5) O8(0.5) O9(0.5) C1A(0.5) F1(0.5) F2(0.5) F6(0.5) S1(0.5)
 O2(0.5) O3(0.5) O4(0.5) C1B(0.5) F7(0.5) F8(0.5) F9(0.5) O5(0.5) O6(0.5)
 O10(0.5) C1D(0.5) F13(0.5) F14(0.5) F15(0.5) S4(0.5) O13(0.5) O14(0.5) O15(0.5)
6.a Riding coordinates:
 C22(H22a,H22b,H22c), C44(H44c,H44a,H44b)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C18(H18), C19(H19),
 C20(H20), C23(H23), C24(H24), C25(H25), C27(H27), C31(H31), C32(H32), C33(H33),
  C35(H35), C39(H39), C40(H40), C41(H41), C42(H42)
6.c Fitted hexagon refined as free rotating group:
 N1(C2,C3,C4,C5,C6)
6.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
C1 C 0.652180 0.135530 0.050240 0.084(4) Uani 1 1 d . . . . .
H1A H 0.686081 0.156639 0.040539 0.126 Uiso 1 1 calc R U . . .
H1B H 0.620651 0.131138 0.033799 0.126 Uiso 1 1 calc R U . . .
H1C H 0.665039 0.096058 0.057669 0.126 Uiso 1 1 calc R U . . .
N1 N 0.667771 0.184669 0.104572 0.059(2) Uani 1 1 d G U . . .
C2 C 0.628962 0.170218 0.078766 0.077(3) Uani 1 1 d G U . . .
C3 C 0.568576 0.186199 0.080600 0.092(3) Uani 1 1 d G U . . .
H3 H 0.542331 0.176426 0.063148 0.110 Uiso 1 1 calc R U . . .
C4 C 0.546999 0.216630 0.108238 0.093(3) Uani 1 1 d G U . . .
H4 H 0.506163 0.227437 0.109478 0.112 Uiso 1 1 calc R U . . .
C5 C 0.585808 0.231082 0.134044 0.079(3) Uani 1 1 d G U . . .
C6 C 0.646194 0.215102 0.132211 0.062(2) Uani 1 1 d G U . . .
H6 H 0.672439 0.224875 0.149662 0.074 Uiso 1 1 calc R U . . .
Pd1 Pd 0.756260 0.162000 0.104780 0.0516(3) Uani 1 1 d . . . . .
N2 N 0.735590 0.078190 0.119570 0.058(2) Uani 1 1 d . . . . .
N3 N 0.653620 0.356650 0.392330 0.058(2) Uani 1 1 d . . . . .
N4 N 0.722390 0.251380 0.407660 0.056(2) Uani 1 1 d . . . . .
C7 C 0.563890 0.262760 0.162520 0.077(3) Uani 1 1 d . . . . .
C8 C 0.538390 0.286960 0.185500 0.070(3) Uani 1 1 d . . . . .
C9 C 0.502280 0.311650 0.211340 0.058(2) Uani 1 1 d . . . . .
C10 C 0.444220 0.323720 0.204670 0.064(3) Uani 1 1 d . . . . .
H10 H 0.429551 0.319147 0.182976 0.077 Uiso 1 1 calc R U . . .
C11 C 0.404550 0.343550 0.230520 0.082(4) Uani 1 1 d . . . . .
H11 H 0.363409 0.351173 0.227092 0.099 Uiso 1 1 calc R U . . .
C12 C 0.432740 0.350510 0.261330 0.069(3) Uani 1 1 d . . . . .
H12 H 0.409988 0.364776 0.279321 0.083 Uiso 1 1 calc R U . . .
C13 C 0.490900 0.337560 0.266030 0.054(2) Uani 1 1 d . . . . .
N14 N 0.528690 0.317400 0.241180 0.060(2) Uani 1 1 d . . . . .
C15 C 0.520100 0.344360 0.297880 0.062(2) Uani 1 1 d . . . . .
C16 C 0.543270 0.353560 0.325250 0.058(2) Uani 1 1 d . . . . .
C17 C 0.566790 0.361040 0.357400 0.053(2) Uani 1 1 d . . . . .
C18 C 0.626580 0.350320 0.362790 0.056(2) Uani 1 1 d . . . . .
H18 H 0.650167 0.337769 0.344738 0.067 Uiso 1 1 calc R U . . .
C19 C 0.532620 0.377720 0.385090 0.076(3) Uani 1 1 d . . . . .
H19 H 0.491365 0.386156 0.382865 0.091 Uiso 1 1 calc R U . . .
C20 C 0.559650 0.381570 0.415120 0.068(3) Uani 1 1 d . . . . .
H20 H 0.535812 0.390222 0.433757 0.082 Uiso 1 1 calc R U . . .
C21 C 0.618180 0.373660 0.419300 0.059(2) Uani 1 1 d . . . . .
C22 C 0.648760 0.380060 0.452420 0.075(3) Uani 1 1 d . . . . .
H22A H 0.681790 0.355200 0.450250 0.112 Uiso 1 1 d R U . . .
H22B H 0.625190 0.367560 0.473110 0.112 Uiso 1 1 d R U . . .
H22C H 0.658310 0.421860 0.455400 0.112 Uiso 1 1 d R U . . .
C23 C 0.734520 0.029280 0.098340 0.057(2) Uani 1 1 d . . . . .
H23 H 0.747924 0.034283 0.076428 0.069 Uiso 1 1 calc R U . . .
C24 C 0.714890 -0.025210 0.108090 0.067(3) Uani 1 1 d . . . . .
H24 H 0.712188 -0.056631 0.092571 0.080 Uiso 1 1 calc R U . . .
C25 C 0.698970 -0.035320 0.140020 0.060(2) Uani 1 1 d . . . . .
H25 H 0.684995 -0.073516 0.146421 0.073 Uiso 1 1 calc R U . . .
C26 C 0.703190 0.010410 0.163310 0.050(2) Uani 1 1 d . . . . .
C27 C 0.720530 0.068320 0.150890 0.061(3) Uani 1 1 d . . . . .
H27 H 0.721261 0.100952 0.165701 0.074 Uiso 1 1 calc R U . . .
C28 C 0.685370 0.006160 0.196450 0.060(2) Uani 1 1 d . . . . .
C29 C 0.669840 0.002640 0.225540 0.060(2) Uani 1 1 d . . . . .
C30 C 0.651790 0.000190 0.259100 0.071(3) Uani 1 1 d . U . . .
C31 C 0.615320 -0.045850 0.268860 0.095(3) Uani 1 1 d . U . . .
H31 H 0.601687 -0.074820 0.253642 0.114 Uiso 1 1 calc R U . . .
C32 C 0.598860 -0.048550 0.302270 0.106(3) Uani 1 1 d . U . . .
H32 H 0.574292 -0.080883 0.308794 0.127 Uiso 1 1 calc R U . . .
C33 C 0.614540 -0.010210 0.325220 0.096(3) Uani 1 1 d . U . . .
H33 H 0.604114 -0.015806 0.347575 0.115 Uiso 1 1 calc R U . . .
C34 C 0.648100 0.040190 0.314490 0.074(3) Uani 1 1 d . U . . .
C35 C 0.667800 0.044530 0.281300 0.065(2) Uani 1 1 d . U . . .
H35 H 0.691535 0.077253 0.274439 0.078 Uiso 1 1 calc R U . . .
C36 C 0.665290 0.084430 0.338760 0.072(3) Uani 1 1 d . . . . .
C37 C 0.676270 0.115710 0.361610 0.066(3) Uani 1 1 d . . . . .
C38 C 0.690400 0.154320 0.388360 0.062(3) Uani 1 1 d . . . . .
C39 C 0.708390 0.214190 0.382970 0.055(2) Uani 1 1 d . . . . .
H39 H 0.710620 0.228514 0.361095 0.066 Uiso 1 1 calc R U . . .
C40 C 0.687260 0.135370 0.420450 0.088(4) Uani 1 1 d . . . . .
H40 H 0.673438 0.096414 0.425400 0.106 Uiso 1 1 calc R U . . .
C41 C 0.705180 0.175250 0.446610 0.119(7) Uani 1 1 d . . . . .
H41 H 0.704647 0.162031 0.468727 0.143 Uiso 1 1 calc R U . . .
C42 C 0.723400 0.233750 0.439050 0.075(3) Uani 1 1 d . . . . .
H42 H 0.736128 0.260124 0.455853 0.090 Uiso 1 1 calc R U . . .
C44 C 0.500000 0.500000 0.279080 0.084(7) Uani 1 4 d S T P . .
H44C H 0.494580 0.540800 0.271070 0.126 Uiso 0.25 1 d R U P A -1
H44A H 0.467380 0.474910 0.271070 0.126 Uiso 0.25 1 d R U P B -1
H44B H 0.538040 0.484290 0.271070 0.126 Uiso 0.25 1 d R U P C -1
C45 C 0.500000 0.500000 0.315020 0.091(9) Uani 1 4 d S T P . .
N46 N 0.500000 0.500000 0.343690 0.100(7) Uani 1 4 d S T P . .
C14 C 0.681210 0.237620 0.277110 0.096(3) Uani 0.5 1 d D U P D -1
F3 F 0.682710 0.213250 0.248200 0.139(5) Uani 0.5 1 d D U P D -1
F4 F 0.631610 0.268160 0.276950 0.125(4) Uani 0.5 1 d D U P D -1
F5 F 0.662430 0.197020 0.297200 0.118(4) Uani 0.5 1 d D U P D -1
S6 S 0.748000 0.278270 0.288660 0.0678(13) Uani 0.5 1 d D U P D -1
O7 O 0.793730 0.234860 0.291040 0.084(4) Uani 0.5 1 d D U P D -1
O8 O 0.757380 0.319870 0.262830 0.084(4) Uani 0.5 1 d D U P D -1
O9 O 0.733950 0.303700 0.318590 0.055(3) Uani 0.5 1 d D U P D -1
C1A C 0.502250 0.044390 0.407040 0.103(4) Uani 0.5 1 d D U P E -1
F1 F 0.487270 0.073410 0.434770 0.117(5) Uani 0.5 1 d D U P E -1
F2 F 0.559930 0.060350 0.401880 0.116(5) Uani 0.5 1 d D U P E -1
F6 F 0.468920 0.072170 0.384000 0.124(5) Uani 0.5 1 d D U P E -1
S1 S 0.492690 -0.037580 0.408070 0.0884(17) Uani 0.5 1 d D U P E -1
O2 O 0.428150 -0.043950 0.413580 0.100(5) Uani 0.5 1 d D U P E -1
O3 O 0.531500 -0.054610 0.434860 0.123(6) Uani 0.5 1 d D U P E -1
O4 O 0.506220 -0.053360 0.373870 0.102(5) Uani 0.5 1 d D U P E -1
C1B C 0.531590 0.177530 0.501150 0.118(4) Uani 0.5 1 d D U P F -1
F7 F 0.478500 0.159860 0.492100 0.152(6) Uani 0.5 1 d D U P F -1
F8 F 0.566770 0.153350 0.480260 0.132(5) Uani 0.5 1 d D U P F -1
F9 F 0.541190 0.155640 0.529790 0.112(5) Uani 0.5 1 d D U P F -1
S2 S 0.532720 0.256710 0.499880 0.116(2) Uani 0.5 1 d D U P F -1
O5 O 0.528320 0.279140 0.532750 0.097(5) Uani 0.5 1 d D U P F -1
O6 O 0.488950 0.274100 0.476590 0.158(7) Uani 0.5 1 d D U P F -1
O10 O 0.595530 0.270320 0.490740 0.140(6) Uani 0.5 1 d D U P F -1
C1D C 0.478170 0.468750 0.452320 0.248(8) Uani 0.5 1 d D U P G -1
F13 F 0.425920 0.497210 0.458630 0.261(10) Uani 0.5 1 d D U P G -1
F14 F 0.474840 0.429270 0.427380 0.251(10) Uani 0.5 1 d D U P G -1
F15 F 0.524790 0.507320 0.451910 0.252(9) Uani 0.5 1 d D U P G -1
S4 S 0.494600 0.424280 0.490450 0.238(7) Uani 0.5 1 d D U P G -1
O13 O 0.480280 0.472570 0.513330 0.208(11) Uani 0.5 1 d D U P G -1
O14 O 0.452650 0.375570 0.483310 0.237(10) Uani 0.5 1 d D U P G -1
O15 O 0.558540 0.412490 0.484180 0.250(10) Uani 0.5 1 d D U P G -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
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.4787 . ?
N1 C2 1.3900 . ?
N1 C6 1.3900 . ?
N1 Pd1 2.0298 . ?
C2 C3 1.3900 . ?
C3 H3 0.9400 . ?
C3 C4 1.3900 . ?
C4 H4 0.9400 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C7 1.4333 . ?
C6 H6 0.9400 . ?
Pd1 N2 2.0089 . ?
Pd1 N3 2.0484 13_655 ?
Pd1 N4 2.0450 13_655 ?
N2 C23 1.3843 . ?
N2 C27 1.3262 . ?
N3 C18 1.3427 . ?
N3 C21 1.3959 . ?
N4 C39 1.3316 . ?
N4 C42 1.3266 . ?
C7 C8 1.2128 . ?
C8 C9 1.4258 . ?
C9 C10 1.3450 . ?
C9 N14 1.3461 . ?
C10 H10 0.9400 . ?
C10 C11 1.4354 . ?
C11 H11 0.9400 . ?
C11 C12 1.4012 . ?
C12 H12 0.9400 . ?
C12 C13 1.3375 . ?
C13 N14 1.3828 . ?
C13 C15 1.4481 . ?
C15 C16 1.2360 . ?
C16 C17 1.4090 . ?
C17 C18 1.3672 . ?
C17 C19 1.4012 . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C19 C20 1.3556 . ?
C20 H20 0.9400 . ?
C20 C21 1.3232 . ?
C21 C22 1.5066 . ?
C22 H22A 0.9228 . ?
C22 H22B 1.0243 . ?
C22 H22C 0.9603 . ?
C23 H23 0.9400 . ?
C23 C24 1.3458 . ?
C24 H24 0.9400 . ?
C24 C25 1.3554 . ?
C25 H25 0.9400 . ?
C25 C26 1.3876 . ?
C26 C27 1.4338 . ?
C26 C28 1.3984 . ?
C27 H27 0.9400 . ?
C28 C29 1.2265 . ?
C29 C30 1.4140 . ?
C30 C31 1.3633 . ?
C30 C35 1.3786 . ?
C31 H31 0.9400 . ?
C31 C32 1.3988 . ?
C32 H32 0.9400 . ?
C32 C33 1.3060 . ?
C33 H33 0.9400 . ?
C33 C34 1.4135 . ?
C34 C35 1.4129 . ?
C34 C36 1.4395 . ?
C35 H35 0.9400 . ?
C36 C37 1.1805 . ?
C37 C38 1.4145 . ?
C38 C39 1.4061 . ?
C38 C40 1.3640 . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C40 C41 1.4350 . ?
C41 H41 0.9400 . ?
C41 C42 1.3953 . ?
C42 H42 0.9400 . ?
C44 H44C 0.9701 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.4509 . ?
C45 N46 1.1574 . ?
C14 F3 1.2870 . ?
C14 F4 1.2943 . ?
C14 F5 1.2829 . ?
C14 S6 1.7989 . ?
S6 O7 1.4044 . ?
S6 O8 1.4090 . ?
S6 O9 1.3699 . ?
C1A F1 1.3341 . ?
C1A F2 1.3461 . ?
C1A F6 1.3397 . ?
C1A S1 1.8343 . ?
S1 O2 1.4582 . ?
S1 O3 1.4341 . ?
S1 O4 1.4559 . ?
C1B F7 1.2959 . ?
C1B F8 1.2693 . ?
C1B F9 1.2724 . ?
C1B S2 1.7604 . ?
S2 O5 1.4208 . ?
S2 O6 1.4069 . ?
S2 O10 1.4750 . ?
C1D F13 1.3464 . ?
C1D F14 1.3375 . ?
C1D F15 1.3446 . ?
C1D S4 1.8653 . ?
S4 O13 1.4512 . ?
S4 O14 1.4573 . ?
S4 O15 1.4668 . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 N1 C6 120.0 . . ?
C2 N1 Pd1 123.1 . . ?
C6 N1 Pd1 116.8 . . ?
N1 C2 C1 119.2 . . ?
C3 C2 C1 120.8 . . ?
C3 C2 N1 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C7 120.3 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C7 119.7 . . ?
N1 C6 H6 120.0 . . ?
C5 C6 N1 120.0 . . ?
C5 C6 H6 120.0 . . ?
N1 Pd1 N3 176.0 . 13_655 ?
N1 Pd1 N4 89.4 . 13_655 ?
N2 Pd1 N1 90.6 . . ?
N2 Pd1 N3 91.1 . 13_655 ?
N2 Pd1 N4 176.9 . 13_655 ?
N4 Pd1 N3 88.7 13_655 13_655 ?
C23 N2 Pd1 123.2 . . ?
C27 N2 Pd1 119.6 . . ?
C27 N2 C23 117.1 . . ?
C18 N3 Pd1 117.8 . 13_655 ?
C18 N3 C21 117.9 . . ?
C21 N3 Pd1 124.2 . 13_655 ?
C39 N4 Pd1 117.0 . 13_655 ?
C42 N4 Pd1 120.6 . 13_655 ?
C42 N4 C39 122.4 . . ?
C8 C7 C5 171.9 . . ?
C7 C8 C9 173.3 . . ?
C10 C9 C8 118.0 . . ?
C10 C9 N14 125.3 . . ?
N14 C9 C8 116.5 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 123.1 . . ?
C12 C11 C10 113.9 . . ?
C12 C11 H11 123.1 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.3 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 N14 123.6 . . ?
C12 C13 C15 122.4 . . ?
N14 C13 C15 113.9 . . ?
C9 N14 C13 114.5 . . ?
C16 C15 C13 176.0 . . ?
C15 C16 C17 175.9 . . ?
C18 C17 C16 119.1 . . ?
C18 C17 C19 116.5 . . ?
C19 C17 C16 124.4 . . ?
N3 C18 C17 123.9 . . ?
N3 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
C17 C19 H19 120.3 . . ?
C20 C19 C17 119.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 118.6 . . ?
C21 C20 C19 122.8 . . ?
C21 C20 H20 118.6 . . ?
N3 C21 C22 117.6 . . ?
C20 C21 N3 119.4 . . ?
C20 C21 C22 123.0 . . ?
C21 C22 H22A 102.6 . . ?
C21 C22 H22B 117.9 . . ?
C21 C22 H22C 107.6 . . ?
H22A C22 H22B 108.8 . . ?
H22A C22 H22C 114.5 . . ?
H22B C22 H22C 105.9 . . ?
N2 C23 H23 119.0 . . ?
C24 C23 N2 122.1 . . ?
C24 C23 H23 119.0 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 116.0 . . ?
C25 C26 C28 125.4 . . ?
C28 C26 C27 118.1 . . ?
N2 C27 C26 123.3 . . ?
N2 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C29 C28 C26 179.8 . . ?
C28 C29 C30 178.5 . . ?
C31 C30 C29 118.3 . . ?
C31 C30 C35 120.1 . . ?
C35 C30 C29 121.5 . . ?
C30 C31 H31 121.1 . . ?
C30 C31 C32 117.8 . . ?
C32 C31 H31 121.1 . . ?
C31 C32 H32 117.1 . . ?
C33 C32 C31 125.9 . . ?
C33 C32 H32 117.1 . . ?
C32 C33 H33 121.9 . . ?
C32 C33 C34 116.1 . . ?
C34 C33 H33 121.9 . . ?
C33 C34 C36 118.2 . . ?
C35 C34 C33 120.5 . . ?
C35 C34 C36 121.1 . . ?
C30 C35 C34 119.2 . . ?
C30 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 C34 171.4 . . ?
C36 C37 C38 178.3 . . ?
C39 C38 C37 121.3 . . ?
C40 C38 C37 121.8 . . ?
C40 C38 C39 117.0 . . ?
N4 C39 C38 122.5 . . ?
N4 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C38 C40 H40 120.2 . . ?
C38 C40 C41 119.6 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.7 . . ?
C42 C41 H41 120.2 . . ?
N4 C42 C41 118.6 . . ?
N4 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
H44C C44 H44A 109.5 . . ?
H44C C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
N46 C45 C44 180.0 . . ?
F3 C14 F4 103.8 . . ?
F3 C14 S6 115.1 . . ?
F4 C14 S6 116.1 . . ?
F5 C14 F3 106.6 . . ?
F5 C14 F4 95.4 . . ?
F5 C14 S6 117.2 . . ?
O7 S6 C14 105.7 . . ?
O7 S6 O8 113.2 . . ?
O8 S6 C14 105.0 . . ?
O9 S6 C14 104.3 . . ?
O9 S6 O7 112.8 . . ?
O9 S6 O8 114.6 . . ?
F1 C1A F2 103.9 . . ?
F1 C1A F6 102.8 . . ?
F1 C1A S1 115.6 . . ?
F2 C1A S1 112.0 . . ?
F6 C1A F2 107.3 . . ?
F6 C1A S1 114.2 . . ?
O2 S1 C1A 102.3 . . ?
O3 S1 C1A 102.1 . . ?
O3 S1 O2 116.8 . . ?
O3 S1 O4 121.8 . . ?
O4 S1 C1A 101.2 . . ?
O4 S1 O2 108.9 . . ?
F7 C1B S2 107.9 . . ?
F8 C1B F7 104.2 . . ?
F8 C1B F9 109.8 . . ?
F8 C1B S2 113.3 . . ?
F9 C1B F7 107.0 . . ?
F9 C1B S2 114.0 . . ?
O5 S2 C1B 108.8 . . ?
O5 S2 O10 103.1 . . ?
O6 S2 C1B 106.5 . . ?
O6 S2 O5 118.7 . . ?
O6 S2 O10 115.5 . . ?
O10 S2 C1B 103.0 . . ?
F13 C1D S4 105.2 . . ?
F14 C1D F13 113.8 . . ?
F14 C1D F15 116.8 . . ?
F14 C1D S4 106.5 . . ?
F15 C1D F13 111.5 . . ?
F15 C1D S4 101.4 . . ?
O13 S4 C1D 95.2 . . ?
O13 S4 O14 122.3 . . ?
O13 S4 O15 117.0 . . ?
O14 S4 C1D 96.0 . . ?
O14 S4 O15 116.9 . . ?
O15 S4 C1D 98.2 . . ?

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
C1 C2 C3 C4 177.3 . . . . ?
N1 C2 C3 C4 0.0 . . . . ?
C2 N1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C7 179.6 . . . . ?
C4 C5 C6 N1 0.0 . . . . ?
C6 N1 C2 C1 -177.4 . . . . ?
C6 N1 C2 C3 0.0 . . . . ?
Pd1 N1 C2 C1 1.4 . . . . ?
Pd1 N1 C2 C3 178.8 . . . . ?
Pd1 N1 C6 C5 -178.8 . . . . ?
Pd1 N2 C23 C24 -173.4 . . . . ?
Pd1 N2 C27 C26 177.8 . . . . ?
Pd1 N3 C18 C17 179.8 13_655 . . . ?
Pd1 N3 C21 C20 -176.4 13_655 . . . ?
Pd1 N3 C21 C22 1.5 13_655 . . . ?
Pd1 N4 C39 C38 -177.2 13_655 . . . ?
Pd1 N4 C42 C41 176.4 13_655 . . . ?
N2 C23 C24 C25 -4.4 . . . . ?
C7 C5 C6 N1 -179.6 . . . . ?
C8 C9 C10 C11 174.5 . . . . ?
C8 C9 N14 C13 -175.7 . . . . ?
C9 C10 C11 C12 2.2 . . . . ?
C10 C9 N14 C13 -0.1 . . . . ?
C10 C11 C12 C13 -2.3 . . . . ?
C11 C12 C13 N14 1.2 . . . . ?
C11 C12 C13 C15 -179.6 . . . . ?
C12 C13 N14 C9 0.0 . . . . ?
N14 C9 C10 C11 -1.1 . . . . ?
C15 C13 N14 C9 -179.2 . . . . ?
C16 C17 C18 N3 179.3 . . . . ?
C16 C17 C19 C20 177.7 . . . . ?
C17 C19 C20 C21 4.1 . . . . ?
C18 N3 C21 C20 1.5 . . . . ?
C18 N3 C21 C22 179.4 . . . . ?
C18 C17 C19 C20 -0.8 . . . . ?
C19 C17 C18 N3 -2.1 . . . . ?
C19 C20 C21 N3 -4.5 . . . . ?
C19 C20 C21 C22 177.8 . . . . ?
C21 N3 C18 C17 1.8 . . . . ?
C23 N2 C27 C26 -0.4 . . . . ?
C23 C24 C25 C26 -0.6 . . . . ?
C24 C25 C26 C27 4.6 . . . . ?
C24 C25 C26 C28 176.7 . . . . ?
C25 C26 C27 N2 -4.1 . . . . ?
C27 N2 C23 C24 4.8 . . . . ?
C28 C26 C27 N2 -176.9 . . . . ?
C29 C30 C31 C32 178.6 . . . . ?
C29 C30 C35 C34 179.4 . . . . ?
C30 C31 C32 C33 1.1 . . . . ?
C31 C30 C35 C34 2.7 . . . . ?
C31 C32 C33 C34 4.1 . . . . ?
C32 C33 C34 C35 -5.9 . . . . ?
C32 C33 C34 C36 178.6 . . . . ?
C33 C34 C35 C30 2.7 . . . . ?
C35 C30 C31 C32 -4.6 . . . . ?
C36 C34 C35 C30 178.0 . . . . ?
C37 C38 C39 N4 -179.5 . . . . ?
C37 C38 C40 C41 176.6 . . . . ?
C38 C40 C41 C42 2.5 . . . . ?
C39 N4 C42 C41 -4.4 . . . . ?
C39 C38 C40 C41 -3.3 . . . . ?
C40 C38 C39 N4 0.5 . . . . ?
C40 C41 C42 N4 1.4 . . . . ?
C42 N4 C39 C38 3.6 . . . . ?
F3 C14 S6 O7 -65.6 . . . . ?
F3 C14 S6 O8 54.4 . . . . ?
F3 C14 S6 O9 175.2 . . . . ?
F4 C14 S6 O7 172.9 . . . . ?
F4 C14 S6 O8 -67.2 . . . . ?
F4 C14 S6 O9 53.7 . . . . ?
F5 C14 S6 O7 61.1 . . . . ?
F5 C14 S6 O8 -179.0 . . . . ?
F5 C14 S6 O9 -58.1 . . . . ?
F1 C1A S1 O2 61.6 . . . . ?
F1 C1A S1 O3 -59.6 . . . . ?
F1 C1A S1 O4 174.1 . . . . ?
F2 C1A S1 O2 -179.6 . . . . ?
F2 C1A S1 O3 59.1 . . . . ?
F2 C1A S1 O4 -67.2 . . . . ?
F6 C1A S1 O2 -57.4 . . . . ?
F6 C1A S1 O3 -178.6 . . . . ?
F6 C1A S1 O4 55.1 . . . . ?
F7 C1B S2 O5 103.3 . . . . ?
F7 C1B S2 O6 -25.7 . . . . ?
F7 C1B S2 O10 -147.7 . . . . ?
F8 C1B S2 O5 -141.9 . . . . ?
F8 C1B S2 O6 89.1 . . . . ?
F8 C1B S2 O10 -32.9 . . . . ?
F9 C1B S2 O5 -15.4 . . . . ?
F9 C1B S2 O6 -144.4 . . . . ?
F9 C1B S2 O10 93.6 . . . . ?
F13 C1D S4 O13 -44.9 . . . . ?
F13 C1D S4 O14 78.4 . . . . ?
F13 C1D S4 O15 -163.2 . . . . ?
F14 C1D S4 O13 -166.0 . . . . ?
F14 C1D S4 O14 -42.6 . . . . ?
F14 C1D S4 O15 75.7 . . . . ?
F15 C1D S4 O13 71.3 . . . . ?
F15 C1D S4 O14 -165.3 . . . . ?
F15 C1D S4 O15 -46.9 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.154 -0.824 0.500 2467.8 390.1 ?
2 0.000 0.500 0.250 83.7 14.8 ?
3 0.000 0.500 0.750 83.7 14.8 ?
4 -0.718 0.337 0.000 2467.8 390.1 ?
5 0.144 0.653 0.296 22.7 0.0 ?
6 0.144 0.653 0.704 22.7 0.0 ?
7 0.153 0.356 0.204 22.7 0.0 ?
8 0.153 0.356 0.796 22.7 0.0 ?
9 0.347 0.144 0.296 22.7 0.0 ?
10 0.347 0.144 0.704 22.7 0.0 ?
11 0.356 0.847 0.204 22.7 0.0 ?
12 0.356 0.847 0.796 22.7 0.0 ?
13 0.500 0.000 0.250 83.7 14.8 ?
14 0.500 0.000 0.750 83.7 14.8 ?
15 0.644 0.153 0.204 22.7 0.0 ?
16 0.644 0.153 0.796 22.7 0.0 ?
17 0.653 0.856 0.296 22.7 0.0 ?
18 0.653 0.856 0.704 22.7 0.0 ?
19 0.847 0.644 0.204 22.7 0.0 ?
20 0.847 0.644 0.796 22.7 0.0 ?
21 0.856 0.347 0.296 22.7 0.0 ?
22 0.856 0.347 0.704 22.7 0.0 ?

_smtbx_masks_void_probe_radius   0.8
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230706tym_884
_database_code_depnum_ccdc_archive 'CCDC 2382626'
loop_
_audit_author_name
_audit_author_address
'xuebing Len'
;Shanghai institute of Organic Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H58 N10 O2 Pd2, 4(C F3 O3 S)'
_chemical_formula_sum            'C88 H58 F12 N10 O14 Pd2 S4'
_chemical_formula_weight         2048.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1204(12)
_cell_length_b                   12.2173(12)
_cell_length_c                   18.5879(17)
_cell_angle_alpha                98.755(7)
_cell_angle_beta                 91.269(7)
_cell_angle_gamma                111.087(7)
_cell_volume                     2529.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    214.00
_cell_measurement_theta_max      51.32
_cell_measurement_theta_min      3.70
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    2.917
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3152
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1607 before and 0.1017 after correction.
The Ratio of minimum to maximum transmission is 0.4198.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31095
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.439
_diffrn_reflns_theta_min         3.412
_diffrn_ambient_temperature      214.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5520
_reflns_number_total             9614
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.230
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         9614
_refine_ls_number_restraints     531
_refine_ls_R_factor_all          0.1838
_refine_ls_R_factor_gt           0.1318
_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)+(0.0500P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2899
_refine_ls_wR_factor_ref         0.3182
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1A-F3 = C1A-F4 = C1A-F5
 1.33 with sigma of 0.02
 C1A-S6
 1.82 with sigma of 0.02
 S6-O7 = S6-O8 = S6-O9
 1.44 with sigma of 0.02
 C1B-F1 = C1B-F2 = C1B-F6
 1.33 with sigma of 0.02
 C1B-S1
 1.82 with sigma of 0.02
 S1-O1 = S1-O2 = S1-O3
 1.44 with sigma of 0.02
 C1C-F7 = C1C-F8 = C1C-F9
 1.33 with sigma of 0.02
 C1C-S2
 1.82 with sigma of 0.02
 S2-O4 = S2-O5 = S2-O6
 1.44 with sigma of 0.02
 C1A-O7
 2.58 with sigma of 0.04
 C1A-O8
 2.56 with sigma of 0.04
 C1A-O9
 2.57 with sigma of 0.04
 C1B-O1
 2.58 with sigma of 0.04
 C1B-O2
 2.56 with sigma of 0.04
 C1B-O3
 2.57 with sigma of 0.04
 C1C-O4
 2.58 with sigma of 0.04
 C1C-O5
 2.56 with sigma of 0.04
 C1C-O6
 2.57 with sigma of 0.04
 C1A-F3 \\sim C1A-F4 \\sim C1A-F5
 with sigma of 0.02
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.04
 S6-F3 \\sim S6-F4 \\sim S6-F5
 with sigma of 0.04
 S6-O7 \\sim S6-O8 \\sim S6-O9
 with sigma of 0.02
 O7-O8 \\sim O8-O9 \\sim O7-O9
 with sigma of 0.04
 C1A-O7 \\sim C1A-O8 \\sim C1A-O9
 with sigma of 0.04
 C1B-F1 \\sim C1B-F2 \\sim C1B-F6
 with sigma of 0.02
 F1-F2 \\sim F2-F6 \\sim F6-F1
 with sigma of 0.04
 S1-F1 \\sim S1-F2 \\sim S1-F6
 with sigma of 0.04
 S1-O1 \\sim S1-O2 \\sim S1-O3
 with sigma of 0.02
 O1-O2 \\sim O2-O3 \\sim O1-O3
 with sigma of 0.04
 C1B-O1 \\sim C1B-O2 \\sim C1B-O3
 with sigma of 0.04
 C1C-F7 \\sim C1C-F8 \\sim C1C-F9
 with sigma of 0.02
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.04
 S2-F7 \\sim S2-F8 \\sim S2-F9
 with sigma of 0.04
 S2-O4 \\sim S2-O5 \\sim S2-O6
 with sigma of 0.02
 O4-O5 \\sim O5-O6 \\sim O4-O6
 with sigma of 0.04
 C1C-O4 \\sim C1C-O5 \\sim C1C-O6
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1A \\sim F3 \\sim F4 \\sim F5 \\sim S6 \\sim O7 \\sim O8 \\sim O9: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1B \\sim F1 \\sim F2 \\sim F6 \\sim S1 \\sim O1 \\sim O2 \\sim O3: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
S1 \\sim C1B \\sim F6 \\sim F1 \\sim F2 \\sim O2 \\sim O1 \\sim O3: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S6 \\sim C1A \\sim F3 \\sim F4 \\sim F5 \\sim O7 \\sim O8 \\sim O9: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1C \\sim F7 \\sim F8 \\sim F9 \\sim S2 \\sim O4 \\sim O5 \\sim O6: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S2 \\sim C1C \\sim F7 \\sim F8 \\sim F9 \\sim O4 \\sim O5 \\sim O6: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C18 \\sim C19 \\sim C20 \\sim C16 \\sim C17 \\sim N4: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C16) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(S1) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim
Ueq, Uanis(F6) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S6) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1A, F3, F4, F5, S6, O7, O8, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1B, F1, F2, F6, S1, O1, O2, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1C, F7, F8, F9, S2, O4, O5, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C1B(0.5) F1(0.5) F2(0.5) F6(0.5) S1(0.5) O1(0.5) O2(0.5) O3(0.5)
 C1C(0.5) F7(0.5) F8(0.5) F9(0.5) S2(0.5) O4(0.5) O5(0.5) O6(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C38(H38), C11(H11), C5(H5), C10(H10), C30(H30), C26(H26), C31(H31),
 C32(H32), C17(H17), C1(H1), C20(H20), C40(H40), C39(H39), C2(H2), C3(H3),
 C24(H24), C23(H23), C19(H19), C18(H18)
6.b Tetrahedral OH refined with riding coordinates:
 O004(H004)
6.c X=CH2 refined with riding coordinates:
 N5(H5a,H5b)
6.d Idealised Me refined as rotating group:
 C42(H42a,H42b,H42c), C21(H21a,H21b,H21c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.25078(9) 0.49309(7) 0.78653(5) 0.0755(4) Uani 1 1 d . . . . .
O004 O 0.3893(8) 0.7451(7) 0.4536(5) 0.095(3) Uani 1 1 d . . . . .
H004 H 0.365958 0.723693 0.492603 0.142 Uiso 1 1 calc R . . . .
N3 N 0.7106(8) 0.6502(8) 0.1987(4) 0.071(2) Uani 1 1 d . . . . .
N4 N 0.5922(9) 0.3986(9) 0.1597(5) 0.084(3) Uani 1 1 d . U . . .
N1 N 0.1013(9) 0.3843(9) 0.7286(5) 0.080(3) Uani 1 1 d . . . . .
N2 N 0.2124(11) 0.6368(9) 0.7681(6) 0.094(3) Uani 1 1 d . . . . .
C8 C 0.0339(11) 0.1141(11) 0.4042(6) 0.077(3) Uani 1 1 d . . . . .
C9 C -0.0504(12) 0.0053(11) 0.3730(7) 0.083(3) Uani 1 1 d . . . . .
H9 H -0.109028 -0.035276 0.401875 0.099 Uiso 1 1 calc R . . . .
C29 C 0.3276(10) 0.9063(10) 0.5029(7) 0.075(3) Uani 1 1 d . . . . .
C28 C 0.2906(11) 0.8550(11) 0.5663(7) 0.079(3) Uani 1 1 d . . . . .
C6 C 0.0211(11) 0.2095(12) 0.5381(8) 0.085(4) Uani 1 1 d . . . . .
C34 C 0.3776(11) 0.8493(11) 0.4496(6) 0.077(3) Uani 1 1 d . . . . .
C38 C 0.6423(11) 0.6852(10) 0.2453(6) 0.076(3) Uani 1 1 d . . . . .
H38 H 0.613064 0.640429 0.282260 0.091 Uiso 1 1 calc R . . . .
N5 N 0.2112(10) 0.2748(9) 0.3945(6) 0.099(4) Uani 1 1 d . . . . .
H5A H 0.269557 0.309715 0.369480 0.119 Uiso 1 1 calc R . . . .
H5B H 0.208572 0.306607 0.439326 0.119 Uiso 1 1 calc R . . . .
C33 C 0.4221(10) 0.9074(11) 0.3884(7) 0.076(3) Uani 1 1 d . . . . .
C11 C 0.0398(12) 0.0108(11) 0.2627(7) 0.091(4) Uani 1 1 d . . . . .
H11 H 0.043979 -0.023834 0.214640 0.110 Uiso 1 1 calc R . . . .
C12 C 0.1273(12) 0.1194(11) 0.2933(7) 0.089(4) Uani 1 1 d . . . . .
C5 C 0.1058(11) 0.3355(11) 0.6559(6) 0.075(3) Uani 1 1 d . . . . .
H5 H 0.179641 0.358727 0.635842 0.089 Uiso 1 1 calc R . . . .
C10 C -0.0523(11) -0.0467(11) 0.3012(7) 0.084(4) Uani 1 1 d . . . . .
H10 H -0.113806 -0.117851 0.279897 0.101 Uiso 1 1 calc R . . . .
C36 C 0.5408(12) 0.8190(12) 0.2946(7) 0.085(4) Uani 1 1 d . . . . .
C41 C 0.7543(13) 0.7164(12) 0.1446(6) 0.091(4) Uani 1 1 d . . . . .
C30 C 0.3192(11) 1.0155(12) 0.4954(7) 0.085(4) Uani 1 1 d . . . . .
H30 H 0.287251 1.054447 0.531945 0.103 Uiso 1 1 calc R . . . .
C26 C 0.2462(11) 0.6783(10) 0.7074(6) 0.080(3) Uani 1 1 d . . . . .
H26 H 0.289933 0.643556 0.677006 0.096 Uiso 1 1 calc R . . . .
C4 C 0.0090(11) 0.2560(12) 0.6124(6) 0.079(3) Uani 1 1 d . . . . .
C31 C 0.3579(11) 1.0660(11) 0.4345(8) 0.084(4) Uani 1 1 d . . . . .
H31 H 0.349803 1.137971 0.428753 0.101 Uiso 1 1 calc R . . . .
C37 C 0.6123(12) 0.7837(11) 0.2421(6) 0.079(3) Uani 1 1 d . . . . .
C32 C 0.4090(11) 1.0098(11) 0.3817(7) 0.081(3) Uani 1 1 d . . . . .
H32 H 0.434767 1.044546 0.340313 0.097 Uiso 1 1 calc R . . . .
C7 C 0.0292(11) 0.1682(11) 0.4773(7) 0.077(3) Uani 1 1 d . . . . .
C35 C 0.4868(12) 0.8551(12) 0.3372(7) 0.085(4) Uani 1 1 d . . . . .
C27 C 0.2582(12) 0.8119(11) 0.6208(7) 0.082(3) Uani 1 1 d . . . . .
C13 C 0.1245(11) 0.1708(11) 0.3638(7) 0.084(4) Uani 1 1 d . . . . .
C25 C 0.2199(13) 0.7712(11) 0.6866(7) 0.089(4) Uani 1 1 d . . . . .
C17 C 0.5010(12) 0.3458(11) 0.1986(7) 0.089(3) Uani 1 1 d . U . . .
H17 H 0.513833 0.360276 0.249826 0.107 Uiso 1 1 calc R . . . .
C1 C -0.0080(15) 0.3431(16) 0.7535(8) 0.112(5) Uani 1 1 d . . . . .
H1 H -0.015771 0.370163 0.802545 0.134 Uiso 1 1 calc R . . . .
C20 C 0.5756(14) 0.3724(13) 0.0878(7) 0.106(4) Uani 1 1 d . U . . .
H20 H 0.638296 0.407612 0.059849 0.127 Uiso 1 1 calc R . . . .
C42 C 0.8319(15) 0.6752(13) 0.0938(8) 0.116(5) Uani 1 1 d . . . . .
H42A H 0.906521 0.688065 0.120343 0.174 Uiso 1 1 calc GR . . . .
H42B H 0.846921 0.719968 0.053892 0.174 Uiso 1 1 calc GR . . . .
H42C H 0.792174 0.591102 0.074508 0.174 Uiso 1 1 calc GR . . . .
C40 C 0.7241(15) 0.8138(13) 0.1394(7) 0.103(5) Uani 1 1 d . . . . .
H40 H 0.753101 0.858012 0.102181 0.124 Uiso 1 1 calc R . . . .
C15 C 0.2965(14) 0.2238(12) 0.2136(8) 0.106(5) Uani 1 1 d . . . . .
C39 C 0.6551(16) 0.8469(13) 0.1858(8) 0.108(5) Uani 1 1 d . . . . .
H39 H 0.635150 0.912983 0.180487 0.129 Uiso 1 1 calc R . . . .
C14 C 0.2228(15) 0.1794(13) 0.2504(8) 0.109(5) Uani 1 1 d . . . . .
C22 C 0.1555(18) 0.6939(17) 0.8143(9) 0.132(7) Uani 1 1 d . . . . .
C16 C 0.3931(14) 0.2736(13) 0.1678(8) 0.102(3) Uani 1 1 d . U . . .
C2 C -0.1064(14) 0.2658(18) 0.7126(9) 0.129(6) Uani 1 1 d . . . . .
H2 H -0.180111 0.243975 0.732713 0.154 Uiso 1 1 calc R . . . .
C3 C -0.0993(13) 0.2196(17) 0.6427(8) 0.118(6) Uani 1 1 d . . . . .
H3 H -0.167214 0.163313 0.614895 0.141 Uiso 1 1 calc R . . . .
C21 C 0.115(3) 0.6389(19) 0.8859(10) 0.216(14) Uani 1 1 d . . . . .
H21A H 0.029099 0.598723 0.881467 0.324 Uiso 1 1 calc GR . . . .
H21B H 0.138080 0.702173 0.928144 0.324 Uiso 1 1 calc GR . . . .
H21C H 0.151942 0.582284 0.891908 0.324 Uiso 1 1 calc GR . . . .
C24 C 0.1612(18) 0.8242(15) 0.7343(9) 0.138(7) Uani 1 1 d . . . . .
H24 H 0.139944 0.886137 0.721865 0.165 Uiso 1 1 calc R . . . .
C23 C 0.134(2) 0.7874(19) 0.7989(11) 0.174(10) Uani 1 1 d . . . . .
H23 H 0.100164 0.828204 0.832994 0.209 Uiso 1 1 calc R . . . .
C19 C 0.4692(15) 0.2954(16) 0.0530(9) 0.125(4) Uani 1 1 d . U . . .
H19 H 0.461175 0.272137 0.001937 0.151 Uiso 1 1 calc R . . . .
C18 C 0.3736(15) 0.2522(15) 0.0937(9) 0.123(4) Uani 1 1 d . U . . .
H18 H 0.297053 0.209068 0.070687 0.147 Uiso 1 1 calc R . . . .
C1A C 0.3265(16) 0.5065(16) 1.1087(10) 0.250(5) Uani 1 1 d D U . . .
F3 F 0.2237(17) 0.4122(16) 1.1065(11) 0.291(7) Uani 1 1 d D U . . .
F4 F 0.3858(17) 0.5492(17) 1.1729(10) 0.289(7) Uani 1 1 d D U . . .
F5 F 0.3924(18) 0.5076(19) 1.0527(11) 0.299(7) Uani 1 1 d D U . . .
S6 S 0.2776(8) 0.6232(8) 1.0979(5) 0.221(3) Uani 1 1 d D U . . .
O7 O 0.2034(16) 0.5756(18) 1.0281(9) 0.252(7) Uani 1 1 d D U . . .
O8 O 0.2188(17) 0.6377(18) 1.1614(9) 0.264(7) Uani 1 1 d D U . . .
O9 O 0.3818(16) 0.7275(15) 1.0902(11) 0.262(7) Uani 1 1 d D U . . .
C1B C 0.055(2) -0.066(2) 1.0080(13) 0.177(6) Uani 0.5 1 d D U P A -1
F1 F 0.074(3) -0.084(2) 1.0735(14) 0.193(8) Uani 0.5 1 d D U P A -1
F2 F 0.160(2) -0.034(3) 0.9838(17) 0.203(8) Uani 0.5 1 d D U P A -1
F6 F -0.008(3) -0.165(2) 0.9650(16) 0.199(8) Uani 0.5 1 d D U P A -1
S1 S -0.0217(13) 0.0384(12) 1.0027(8) 0.165(4) Uani 0.5 1 d D U P A -1
O1 O -0.1317(19) -0.018(3) 1.0325(16) 0.177(8) Uani 0.5 1 d D U P A -1
O2 O 0.066(2) 0.141(2) 1.0501(15) 0.166(8) Uani 0.5 1 d D U P A -1
O3 O -0.022(3) 0.037(3) 0.9238(11) 0.193(9) Uani 0.5 1 d D U P A -1
C1C C 0.4613(15) 0.4190(14) 0.5397(9) 0.127(3) Uani 0.5 1 d D U P B -1
F7 F 0.5674(16) 0.4663(17) 0.5779(11) 0.154(5) Uani 0.5 1 d D U P B -1
F8 F 0.4700(19) 0.4029(17) 0.4694(9) 0.144(5) Uani 0.5 1 d D U P B -1
F9 F 0.3922(18) 0.3176(13) 0.5601(10) 0.136(5) Uani 0.5 1 d D U P B -1
S2 S 0.3915(8) 0.5241(7) 0.5657(4) 0.115(2) Uani 0.5 1 d D U P B -1
O4 O 0.3782(14) 0.5027(13) 0.6409(6) 0.078(3) Uani 0.5 1 d D U P B -1
O5 O 0.4719(19) 0.6402(13) 0.5589(12) 0.132(5) Uani 0.5 1 d D U P B -1
O6 O 0.2813(14) 0.4889(18) 0.5201(10) 0.127(5) Uani 0.5 1 d D U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N3 2.023(10) 2_666 ?
Pd1 N4 2.018(11) 2_666 ?
Pd1 N1 1.989(10) . ?
Pd1 N2 2.045(11) . ?
O004 H004 0.8300 . ?
O004 C34 1.343(14) . ?
N3 C38 1.338(14) . ?
N3 C41 1.382(14) . ?
N4 C17 1.352(15) . ?
N4 C20 1.319(15) . ?
N1 C5 1.402(13) . ?
N1 C1 1.357(16) . ?
N2 C26 1.320(14) . ?
N2 C22 1.376(17) . ?
C8 C9 1.381(16) . ?
C8 C7 1.431(16) . ?
C8 C13 1.377(16) . ?
C9 H9 0.9400 . ?
C9 C10 1.384(16) . ?
C29 C28 1.424(17) . ?
C29 C34 1.398(16) . ?
C29 C30 1.401(17) . ?
C28 C27 1.221(16) . ?
C6 C4 1.442(17) . ?
C6 C7 1.186(16) . ?
C34 C33 1.443(16) . ?
C38 H38 0.9400 . ?
C38 C37 1.385(16) . ?
N5 H5A 0.8700 . ?
N5 H5B 0.8700 . ?
N5 C13 1.355(15) . ?
C33 C32 1.341(16) . ?
C33 C35 1.463(18) . ?
C11 H11 0.9400 . ?
C11 C12 1.393(17) . ?
C11 C10 1.369(16) . ?
C12 C13 1.372(16) . ?
C12 C14 1.456(18) . ?
C5 H5 0.9400 . ?
C5 C4 1.369(16) . ?
C10 H10 0.9400 . ?
C36 C37 1.438(18) . ?
C36 C35 1.172(17) . ?
C41 C42 1.503(19) . ?
C41 C40 1.381(19) . ?
C30 H30 0.9400 . ?
C30 C31 1.382(17) . ?
C26 H26 0.9400 . ?
C26 C25 1.388(17) . ?
C4 C3 1.388(17) . ?
C31 H31 0.9400 . ?
C31 C32 1.396(17) . ?
C37 C39 1.394(17) . ?
C32 H32 0.9400 . ?
C27 C25 1.415(17) . ?
C25 C24 1.377(18) . ?
C17 H17 0.9400 . ?
C17 C16 1.342(18) . ?
C1 H1 0.9400 . ?
C1 C2 1.35(2) . ?
C20 H20 0.9400 . ?
C20 C19 1.37(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C40 H40 0.9400 . ?
C40 C39 1.333(19) . ?
C15 C14 1.163(18) . ?
C15 C16 1.467(19) . ?
C39 H39 0.9400 . ?
C22 C21 1.59(2) . ?
C22 C23 1.33(2) . ?
C16 C18 1.361(19) . ?
C2 H2 0.9400 . ?
C2 C3 1.35(2) . ?
C3 H3 0.9400 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C24 H24 0.9400 . ?
C24 C23 1.35(2) . ?
C23 H23 0.9400 . ?
C19 H19 0.9400 . ?
C19 C18 1.38(2) . ?
C18 H18 0.9400 . ?
C1A F3 1.354(12) . ?
C1A F4 1.311(12) . ?
C1A F5 1.324(12) . ?
C1A S6 1.764(16) . ?
S6 O7 1.474(11) . ?
S6 O8 1.414(11) . ?
S6 O9 1.464(11) . ?
C1B F1 1.302(14) . ?
C1B F2 1.303(14) . ?
C1B F6 1.303(14) . ?
C1B S1 1.838(18) . ?
S1 O1 1.430(13) . ?
S1 O2 1.462(13) . ?
S1 O3 1.464(13) . ?
C1C F7 1.338(13) . ?
C1C F8 1.305(13) . ?
C1C F9 1.338(13) . ?
C1C S2 1.792(16) . ?
S2 O4 1.462(10) . ?
S2 O5 1.430(12) . ?
S2 O6 1.454(12) . ?

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
N3 Pd1 N2 178.1(4) 2_666 . ?
N4 Pd1 N3 89.8(4) 2_666 2_666 ?
N4 Pd1 N2 90.8(5) 2_666 . ?
N1 Pd1 N3 89.2(4) . 2_666 ?
N1 Pd1 N4 176.6(4) . 2_666 ?
N1 Pd1 N2 90.1(5) . . ?
C34 O004 H004 109.5 . . ?
C38 N3 Pd1 118.3(7) . 2_666 ?
C38 N3 C41 118.2(11) . . ?
C41 N3 Pd1 123.4(9) . 2_666 ?
C17 N4 Pd1 118.9(8) . 2_666 ?
C20 N4 Pd1 123.0(9) . 2_666 ?
C20 N4 C17 118.0(12) . . ?
C5 N1 Pd1 119.2(8) . . ?
C1 N1 Pd1 126.5(9) . . ?
C1 N1 C5 114.0(12) . . ?
C26 N2 Pd1 117.2(8) . . ?
C26 N2 C22 117.8(12) . . ?
C22 N2 Pd1 125.0(10) . . ?
C9 C8 C7 121.4(11) . . ?
C13 C8 C9 119.0(11) . . ?
C13 C8 C7 119.6(12) . . ?
C8 C9 H9 118.5 . . ?
C8 C9 C10 123.0(12) . . ?
C10 C9 H9 118.5 . . ?
C34 C29 C28 119.3(12) . . ?
C34 C29 C30 120.2(12) . . ?
C30 C29 C28 120.5(12) . . ?
C27 C28 C29 179.3(14) . . ?
C7 C6 C4 178.2(15) . . ?
O004 C34 C29 123.3(11) . . ?
O004 C34 C33 118.5(11) . . ?
C29 C34 C33 118.2(12) . . ?
N3 C38 H38 118.1 . . ?
N3 C38 C37 123.8(11) . . ?
C37 C38 H38 118.1 . . ?
H5A N5 H5B 120.0 . . ?
C13 N5 H5A 120.0 . . ?
C13 N5 H5B 120.0 . . ?
C34 C33 C35 118.3(12) . . ?
C32 C33 C34 120.1(12) . . ?
C32 C33 C35 121.5(12) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(11) . . ?
C11 C12 C14 120.1(11) . . ?
C13 C12 C11 120.4(11) . . ?
C13 C12 C14 119.4(12) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 N1 123.8(11) . . ?
C4 C5 H5 118.1 . . ?
C9 C10 H10 121.7 . . ?
C11 C10 C9 116.6(12) . . ?
C11 C10 H10 121.7 . . ?
C35 C36 C37 175.8(15) . . ?
N3 C41 C42 116.8(13) . . ?
C40 C41 N3 119.2(12) . . ?
C40 C41 C42 124.1(12) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(13) . . ?
C31 C30 H30 119.9 . . ?
N2 C26 H26 118.6 . . ?
N2 C26 C25 122.8(11) . . ?
C25 C26 H26 118.6 . . ?
C5 C4 C6 120.4(11) . . ?
C5 C4 C3 117.9(12) . . ?
C3 C4 C6 121.7(13) . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(12) . . ?
C32 C31 H31 120.2 . . ?
C38 C37 C36 121.5(11) . . ?
C38 C37 C39 116.8(12) . . ?
C39 C37 C36 121.7(13) . . ?
C33 C32 C31 121.6(12) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C6 C7 C8 177.4(14) . . ?
C36 C35 C33 176.3(15) . . ?
C28 C27 C25 175.2(14) . . ?
N5 C13 C8 119.9(12) . . ?
N5 C13 C12 120.8(11) . . ?
C12 C13 C8 119.3(11) . . ?
C26 C25 C27 120.4(12) . . ?
C24 C25 C26 117.0(12) . . ?
C24 C25 C27 122.6(13) . . ?
N4 C17 H17 118.4 . . ?
C16 C17 N4 123.2(12) . . ?
C16 C17 H17 118.4 . . ?
N1 C1 H1 117.8 . . ?
C2 C1 N1 124.4(13) . . ?
C2 C1 H1 117.8 . . ?
N4 C20 H20 119.2 . . ?
N4 C20 C19 121.6(14) . . ?
C19 C20 H20 119.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C40 H40 119.0 . . ?
C39 C40 C41 121.9(12) . . ?
C39 C40 H40 119.0 . . ?
C14 C15 C16 176(2) . . ?
C37 C39 H39 119.9 . . ?
C40 C39 C37 120.1(14) . . ?
C40 C39 H39 119.9 . . ?
C15 C14 C12 177.2(16) . . ?
N2 C22 C21 115.8(16) . . ?
C23 C22 N2 121.6(14) . . ?
C23 C22 C21 122.6(15) . . ?
C17 C16 C15 120.3(13) . . ?
C17 C16 C18 118.8(14) . . ?
C18 C16 C15 120.9(15) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.3(14) . . ?
C3 C2 H2 119.9 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.5(15) . . ?
C2 C3 H3 120.2 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.2(16) . . ?
C23 C24 H24 119.9 . . ?
C22 C23 C24 120.2(16) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C20 C19 H19 120.4 . . ?
C20 C19 C18 119.2(15) . . ?
C18 C19 H19 120.4 . . ?
C16 C18 C19 118.5(16) . . ?
C16 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
F3 C1A S6 102.9(14) . . ?
F4 C1A F3 115.6(16) . . ?
F4 C1A F5 115.2(16) . . ?
F4 C1A S6 100.0(14) . . ?
F5 C1A F3 118.1(16) . . ?
F5 C1A S6 100.7(14) . . ?
O7 S6 C1A 102.1(10) . . ?
O8 S6 C1A 104.0(11) . . ?
O8 S6 O7 116.9(13) . . ?
O8 S6 O9 114.4(12) . . ?
O9 S6 C1A 107.9(11) . . ?
O9 S6 O7 110.1(12) . . ?
F1 C1B F2 103(2) . . ?
F1 C1B F6 111(2) . . ?
F1 C1B S1 115.3(18) . . ?
F2 C1B F6 105(2) . . ?
F2 C1B S1 114.8(18) . . ?
F6 C1B S1 106.6(17) . . ?
O1 S1 C1B 102.8(12) . . ?
O1 S1 O2 116.3(15) . . ?
O1 S1 O3 118.3(16) . . ?
O2 S1 C1B 96.8(12) . . ?
O2 S1 O3 117.7(15) . . ?
O3 S1 C1B 98.2(13) . . ?
F7 C1C S2 104.6(13) . . ?
F8 C1C F7 112.4(16) . . ?
F8 C1C F9 110.5(15) . . ?
F8 C1C S2 111.0(14) . . ?
F9 C1C F7 112.1(16) . . ?
F9 C1C S2 105.9(12) . . ?
O4 S2 C1C 95.3(8) . . ?
O5 S2 C1C 108.8(11) . . ?
O5 S2 O4 114.5(11) . . ?
O5 S2 O6 112.1(12) . . ?
O6 S2 C1C 109.1(10) . . ?
O6 S2 O4 115.4(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N3 C38 C37 178.2(9) 2_666 . . . ?
Pd1 N3 C41 C42 1.6(16) 2_666 . . . ?
Pd1 N3 C41 C40 -179.1(10) 2_666 . . . ?
Pd1 N4 C17 C16 179.1(12) 2_666 . . . ?
Pd1 N4 C20 C19 177.7(13) 2_666 . . . ?
Pd1 N1 C5 C4 177.2(10) . . . . ?
Pd1 N1 C1 C2 -177.5(14) . . . . ?
Pd1 N2 C26 C25 176.4(11) . . . . ?
Pd1 N2 C22 C21 -2(3) . . . . ?
Pd1 N2 C22 C23 179.6(19) . . . . ?
O004 C34 C33 C32 178.2(11) . . . . ?
O004 C34 C33 C35 -5.1(17) . . . . ?
N3 C38 C37 C36 -178.5(12) . . . . ?
N3 C38 C37 C39 1.2(19) . . . . ?
N3 C41 C40 C39 1(2) . . . . ?
N4 C17 C16 C15 -177.1(14) . . . . ?
N4 C17 C16 C18 0(2) . . . . ?
N4 C20 C19 C18 6(3) . . . . ?
N1 C5 C4 C6 -179.7(11) . . . . ?
N1 C5 C4 C3 -2(2) . . . . ?
N1 C1 C2 C3 3(3) . . . . ?
N2 C26 C25 C27 -179.9(13) . . . . ?
N2 C26 C25 C24 3(2) . . . . ?
N2 C22 C23 C24 4(4) . . . . ?
C8 C9 C10 C11 5(2) . . . . ?
C9 C8 C13 N5 -176.8(13) . . . . ?
C9 C8 C13 C12 2(2) . . . . ?
C29 C34 C33 C32 -3.7(18) . . . . ?
C29 C34 C33 C35 173.0(11) . . . . ?
C29 C30 C31 C32 -2.1(19) . . . . ?
C28 C29 C34 O004 2.3(18) . . . . ?
C28 C29 C34 C33 -175.7(11) . . . . ?
C28 C29 C30 C31 178.5(12) . . . . ?
C6 C4 C3 C2 -180.0(16) . . . . ?
C34 C29 C30 C31 1.5(19) . . . . ?
C34 C33 C32 C31 3.2(19) . . . . ?
C38 N3 C41 C42 179.3(11) . . . . ?
C38 N3 C41 C40 -1.5(18) . . . . ?
C38 C37 C39 C40 -2(2) . . . . ?
C11 C12 C13 C8 0(2) . . . . ?
C11 C12 C13 N5 178.1(14) . . . . ?
C12 C11 C10 C9 -3(2) . . . . ?
C5 N1 C1 C2 -3(2) . . . . ?
C5 C4 C3 C2 2(2) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C10 C11 C12 C14 -178.7(15) . . . . ?
C36 C37 C39 C40 177.9(15) . . . . ?
C41 N3 C38 C37 0.4(17) . . . . ?
C41 C40 C39 C37 1(3) . . . . ?
C30 C29 C34 O004 179.4(11) . . . . ?
C30 C29 C34 C33 1.4(18) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C26 N2 C22 C21 179.0(17) . . . . ?
C26 N2 C22 C23 0(3) . . . . ?
C26 C25 C24 C23 2(3) . . . . ?
C7 C8 C9 C10 176.4(12) . . . . ?
C7 C8 C13 N5 3(2) . . . . ?
C7 C8 C13 C12 -178.8(13) . . . . ?
C35 C33 C32 C31 -173.4(12) . . . . ?
C27 C25 C24 C23 -175(2) . . . . ?
C13 C8 C9 C10 -4(2) . . . . ?
C25 C24 C23 C22 -5(4) . . . . ?
C17 N4 C20 C19 1(2) . . . . ?
C17 C16 C18 C19 7(3) . . . . ?
C1 N1 C5 C4 1.8(18) . . . . ?
C1 C2 C3 C4 -3(3) . . . . ?
C20 N4 C17 C16 -4(2) . . . . ?
C20 C19 C18 C16 -10(3) . . . . ?
C42 C41 C40 C39 -180.0(15) . . . . ?
C15 C16 C18 C19 -176.2(16) . . . . ?
C14 C12 C13 C8 179.8(14) . . . . ?
C14 C12 C13 N5 -2(2) . . . . ?
C22 N2 C26 C25 -4(2) . . . . ?
C21 C22 C23 C24 -174(2) . . . . ?
F3 C1A S6 O7 -57.0(15) . . . . ?
F3 C1A S6 O8 65.0(15) . . . . ?
F3 C1A S6 O9 -173.1(14) . . . . ?
F4 C1A S6 O7 -176.4(15) . . . . ?
F4 C1A S6 O8 -54.4(16) . . . . ?
F4 C1A S6 O9 67.5(15) . . . . ?
F5 C1A S6 O7 65.3(15) . . . . ?
F5 C1A S6 O8 -172.7(15) . . . . ?
F5 C1A S6 O9 -50.8(15) . . . . ?
F1 C1B S1 O1 -60(2) . . . . ?
F1 C1B S1 O2 59(2) . . . . ?
F1 C1B S1 O3 178(2) . . . . ?
F2 C1B S1 O1 -180(2) . . . . ?
F2 C1B S1 O2 -61(2) . . . . ?
F2 C1B S1 O3 59(2) . . . . ?
F6 C1B S1 O1 64(2) . . . . ?
F6 C1B S1 O2 -177(2) . . . . ?
F6 C1B S1 O3 -57(2) . . . . ?
F7 C1C S2 O4 -68.2(14) . . . . ?
F7 C1C S2 O5 50.0(16) . . . . ?
F7 C1C S2 O6 172.6(14) . . . . ?
F8 C1C S2 O4 170.4(14) . . . . ?
F8 C1C S2 O5 -71.4(16) . . . . ?
F8 C1C S2 O6 51.2(16) . . . . ?
F9 C1C S2 O4 50.5(13) . . . . ?
F9 C1C S2 O5 168.6(14) . . . . ?
F9 C1C S2 O6 -68.7(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 216.2 36.4 ?
2 0.500 1.000 0.000 259.0 67.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230706tym_887
_database_code_depnum_ccdc_archive 'CCDC 2382621'
loop_
_audit_author_name
_audit_author_address
'xuebing Len'
;Shanghai institute of Organic Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H60 N8 O2 Pd2, 4(C F3 O3 S)'
_chemical_formula_sum            'C90 H60 F12 N8 O14 Pd2 S4'
_chemical_formula_weight         2046.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8621(8)
_cell_length_b                   12.2012(11)
_cell_length_c                   18.4626(12)
_cell_angle_alpha                98.633(4)
_cell_angle_beta                 92.009(3)
_cell_angle_gamma                108.414(4)
_cell_volume                     2496.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    214.00
_cell_measurement_theta_max      54.52
_cell_measurement_theta_min      3.43
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    2.951
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4644
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1437 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.6185.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28245
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.011
_diffrn_reflns_theta_min         3.430
_diffrn_ambient_temperature      214.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6817
_reflns_number_total             9152
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.886
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         9152
_refine_ls_number_restraints     542
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.1086
_refine_ls_restrained_S_all      0.866
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2620
_refine_ls_wR_factor_ref         0.2765
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1B-F1 = C1B-F2 = C1B-F6
 1.33 with sigma of 0.02
 C1B-S1
 1.82 with sigma of 0.02
 S1-O4 = S1-O2 = S1-O3
 1.44 with sigma of 0.02
 C1A-F3 = C1A-F4 = C1A-F5
 1.33 with sigma of 0.02
 C1A-S6
 1.82 with sigma of 0.02
 S6-O7 = S6-O8 = S6-O9
 1.44 with sigma of 0.02
 C1C-F7 = C1C-F8 = C1C-F9
 1.33 with sigma of 0.02
 C1C-S2
 1.82 with sigma of 0.02
 S2-O5 = S2-O6 = S2-O10
 1.44 with sigma of 0.02
 S2-F7
 2.55 with sigma of 0.01
 S2-F8
 2.55 with sigma of 0.01
 S2-F9
 2.55 with sigma of 0.01
 F9_$1-C43
 2.8 with sigma of 0.01
 F8_$1-C43
 2.8 with sigma of 0.01
 C1B-O4
 2.58 with sigma of 0.04
 C1B-O2
 2.56 with sigma of 0.04
 C1B-O3
 2.57 with sigma of 0.04
 C1A-O7
 2.58 with sigma of 0.04
 C1A-O8
 2.56 with sigma of 0.04
 C1A-O9
 2.57 with sigma of 0.04
 C1C-O5
 2.58 with sigma of 0.04
 C1C-O6
 2.56 with sigma of 0.04
 C1C-O10
 2.57 with sigma of 0.04
 C1B-F1 \\sim C1B-F2 \\sim C1B-F6
 with sigma of 0.02
 F1-F2 \\sim F2-F6 \\sim F6-F1
 with sigma of 0.04
 S1-F1 \\sim S1-F2 \\sim S1-F6
 with sigma of 0.04
 S1-O4 \\sim S1-O2 \\sim S1-O3
 with sigma of 0.02
 O4-O2 \\sim O2-O3 \\sim O4-O3
 with sigma of 0.04
 C1B-O4 \\sim C1B-O2 \\sim C1B-O3
 with sigma of 0.04
 C1A-F3 \\sim C1A-F4 \\sim C1A-F5
 with sigma of 0.02
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.04
 S6-F3 \\sim S6-F4 \\sim S6-F5
 with sigma of 0.04
 S6-O7 \\sim S6-O8 \\sim S6-O9
 with sigma of 0.02
 O7-O8 \\sim O8-O9 \\sim O7-O9
 with sigma of 0.04
 C1A-O7 \\sim C1A-O8 \\sim C1A-O9
 with sigma of 0.04
 C1C-F7 \\sim C1C-F8 \\sim C1C-F9
 with sigma of 0.02
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.04
 S2-F7 \\sim S2-F8 \\sim S2-F9
 with sigma of 0.04
 S2-O5 \\sim S2-O6 \\sim S2-O10
 with sigma of 0.02
 O5-O6 \\sim O6-O10 \\sim O5-O10
 with sigma of 0.04
 C1C-O5 \\sim C1C-O6 \\sim C1C-O10
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1B \\sim F1 \\sim F2 \\sim F6 \\sim S1 \\sim O4 \\sim O2 \\sim O3: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
S1 \\sim C1B \\sim F6 \\sim F1 \\sim F2 \\sim O2 \\sim O4 \\sim O3: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C18 \\sim C19 \\sim C20 \\sim C16 \\sim C17 \\sim N4: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C1A \\sim F3 \\sim F4 \\sim F5 \\sim S6 \\sim O7 \\sim O8 \\sim O9: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1C \\sim F7 \\sim F8 \\sim F9 \\sim S2 \\sim O5 \\sim O6 \\sim O10: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S6 \\sim C1A \\sim F3 \\sim F4 \\sim F5 \\sim O7 \\sim O8 \\sim O9: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C16) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(S1) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim
Ueq, Uanis(F6) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1C) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim
Ueq, Uanis(S2) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O10)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1B, F1, F2, F6, S1, O4, O2, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, F3, F4, F5, S6, O7, O8, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1C, F7, F8, F9, S2, O5, O6, O10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C1B(0.5) F1(0.5) F2(0.5) F6(0.5) S1(0.5) O4(0.5) O2(0.5) O3(0.5)
 C1C(0.5) F7(0.5) F8(0.5) F9(0.5) S2(0.5) O5(0.5) O6(0.5) O10(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C43(H43a,H43b)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C38(H38), C11(H11), C5(H5), C10(H10), C30(H30), C26(H26), C31(H31),
 C32(H32), C13(H13), C17(H17), C1(H1), C20(H20), C40(H40), C39(H39), C2(H2),
 C3(H3), C24(H24), C23(H23), C19(H19), C18(H18)
6.c Idealised Me refined as rotating group:
 C42(H42a,H42b,H42c), C21(H21a,H21b,H21c)
6.d Idealised tetrahedral OH refined as rotating group:
 O1(H1a)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.26176(7) 0.48296(6) 0.78802(4) 0.0605(3) Uani 1 1 d . . . . .
N3 N 0.7004(8) 0.6655(7) 0.2014(4) 0.061(2) Uani 1 1 d . . . . .
N4 N 0.5832(8) 0.4202(7) 0.1525(4) 0.067(2) Uani 1 1 d . U . . .
N1 N 0.1114(8) 0.3847(7) 0.7232(4) 0.062(2) Uani 1 1 d . . . . .
N2 N 0.2250(9) 0.6305(7) 0.7743(5) 0.070(2) Uani 1 1 d . . . . .
C8 C 0.0476(9) 0.1215(8) 0.3979(5) 0.059(2) Uani 1 1 d . . . . .
C9 C -0.0302(9) 0.0105(9) 0.3697(6) 0.065(3) Uani 1 1 d . . . . .
H9 H -0.083615 -0.031090 0.400185 0.078 Uiso 1 1 calc R . . . .
C29 C 0.3229(9) 0.9147(9) 0.5158(7) 0.068(3) Uani 1 1 d . . . . .
C28 C 0.2886(10) 0.8620(10) 0.5793(7) 0.077(3) Uani 1 1 d . . . . .
C6 C 0.0392(10) 0.2183(9) 0.5333(6) 0.067(3) Uani 1 1 d . . . . .
C34 C 0.3780(9) 0.8644(9) 0.4608(7) 0.068(3) Uani 1 1 d . . . . .
C38 C 0.6302(9) 0.7013(9) 0.2479(5) 0.064(3) Uani 1 1 d . . . . .
H38 H 0.597686 0.654792 0.283092 0.077 Uiso 1 1 calc R . . . .
C33 C 0.4111(9) 0.9208(10) 0.4001(6) 0.068(3) Uani 1 1 d . . . . .
C11 C 0.0517(10) 0.0166(9) 0.2534(6) 0.068(3) Uani 1 1 d . . . . .
H11 H 0.053906 -0.019643 0.205005 0.082 Uiso 1 1 calc R . . . .
C12 C 0.1324(9) 0.1290(9) 0.2805(5) 0.066(3) Uani 1 1 d . . . . .
C5 C 0.1212(9) 0.3367(8) 0.6532(5) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.197190 0.352590 0.635644 0.070 Uiso 1 1 calc R . . . .
C10 C -0.0303(10) -0.0402(9) 0.2973(6) 0.071(3) Uani 1 1 d . . . . .
H10 H -0.086714 -0.113624 0.278290 0.086 Uiso 1 1 calc R . . . .
C36 C 0.5318(12) 0.8397(11) 0.3004(8) 0.081(3) Uani 1 1 d . . . . .
C41 C 0.7471(11) 0.7321(9) 0.1501(6) 0.076(3) Uani 1 1 d . . . . .
C30 C 0.3021(9) 1.0187(10) 0.5088(7) 0.073(3) Uani 1 1 d . . . . .
H30 H 0.266717 1.054593 0.545929 0.087 Uiso 1 1 calc R . . . .
C26 C 0.2542(10) 0.6760(9) 0.7140(6) 0.072(3) Uani 1 1 d . . . . .
H26 H 0.295517 0.640587 0.680477 0.086 Uiso 1 1 calc R . . . .
C4 C 0.0245(9) 0.2666(9) 0.6079(5) 0.060(2) Uani 1 1 d . . . . .
C31 C 0.3339(10) 1.0698(11) 0.4464(7) 0.080(3) Uani 1 1 d . . . . .
H31 H 0.317458 1.138868 0.441287 0.096 Uiso 1 1 calc R . . . .
C37 C 0.6031(10) 0.8023(10) 0.2468(6) 0.071(3) Uani 1 1 d . . . . .
C32 C 0.3882(10) 1.0212(10) 0.3929(7) 0.072(3) Uani 1 1 d . . . . .
H32 H 0.409676 1.056664 0.351389 0.087 Uiso 1 1 calc R . . . .
C7 C 0.0437(9) 0.1749(9) 0.4720(5) 0.064(3) Uani 1 1 d . . . . .
C35 C 0.4748(11) 0.8723(11) 0.3447(7) 0.078(3) Uani 1 1 d . . . . .
C27 C 0.2629(11) 0.8181(10) 0.6327(7) 0.081(3) Uani 1 1 d . . . . .
C13 C 0.1295(9) 0.1817(9) 0.3530(5) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.182505 0.257134 0.371433 0.078 Uiso 1 1 calc R . . . .
C25 C 0.2278(11) 0.7723(10) 0.6973(7) 0.076(3) Uani 1 1 d . . . . .
C17 C 0.4921(10) 0.3646(9) 0.1887(5) 0.072(3) Uani 1 1 d . U . . .
H17 H 0.504256 0.372407 0.240090 0.087 Uiso 1 1 calc R . . . .
C1 C 0.0051(12) 0.3597(11) 0.7472(7) 0.087(4) Uani 1 1 d . . . . .
H1 H -0.003672 0.392216 0.795277 0.105 Uiso 1 1 calc R . . . .
C20 C 0.5677(11) 0.4033(11) 0.0797(6) 0.083(3) Uani 1 1 d . U . . .
H20 H 0.631714 0.440222 0.053711 0.099 Uiso 1 1 calc R . . . .
C42 C 0.8331(14) 0.6939(12) 0.0995(7) 0.102(4) Uani 1 1 d . . . . .
H42A H 0.913150 0.748926 0.111892 0.152 Uiso 1 1 calc GR . . . .
H42B H 0.807879 0.692370 0.048683 0.152 Uiso 1 1 calc GR . . . .
H42C H 0.832449 0.616255 0.105941 0.152 Uiso 1 1 calc GR . . . .
C40 C 0.7193(13) 0.8331(11) 0.1473(7) 0.090(4) Uani 1 1 d . . . . .
H40 H 0.751574 0.878931 0.111672 0.108 Uiso 1 1 calc R . . . .
C15 C 0.2892(11) 0.2392(11) 0.1986(6) 0.083(4) Uani 1 1 d . . . . .
C39 C 0.6478(13) 0.8684(11) 0.1935(7) 0.087(4) Uani 1 1 d . . . . .
H39 H 0.628722 0.936539 0.189701 0.105 Uiso 1 1 calc R . . . .
C14 C 0.2173(11) 0.1898(11) 0.2361(6) 0.080(3) Uani 1 1 d . . . . .
C22 C 0.1610(14) 0.6804(11) 0.8232(7) 0.091(4) Uani 1 1 d . . . . .
C16 C 0.3821(11) 0.2972(11) 0.1549(6) 0.080(3) Uani 1 1 d . U . . .
C2 C -0.0961(12) 0.2852(13) 0.7021(8) 0.103(5) Uani 1 1 d . . . . .
H2 H -0.171278 0.266936 0.720751 0.123 Uiso 1 1 calc R . . . .
C3 C -0.0866(11) 0.2400(11) 0.6327(7) 0.082(3) Uani 1 1 d . . . . .
H3 H -0.154278 0.191439 0.601958 0.098 Uiso 1 1 calc R . . . .
C21 C 0.1322(19) 0.6285(15) 0.8930(8) 0.137(7) Uani 1 1 d . . . . .
H21A H 0.204766 0.648248 0.925121 0.206 Uiso 1 1 calc GR . . . .
H21B H 0.097449 0.543971 0.880383 0.206 Uiso 1 1 calc GR . . . .
H21C H 0.075892 0.660285 0.918082 0.206 Uiso 1 1 calc GR . . . .
C24 C 0.1641(13) 0.8221(12) 0.7486(9) 0.102(4) Uani 1 1 d . . . . .
H24 H 0.143675 0.887775 0.740088 0.123 Uiso 1 1 calc R . . . .
C23 C 0.1326(15) 0.7751(12) 0.8100(8) 0.101(4) Uani 1 1 d . . . . .
H23 H 0.090355 0.808762 0.843829 0.121 Uiso 1 1 calc R . . . .
C19 C 0.4604(12) 0.3330(12) 0.0400(7) 0.095(3) Uani 1 1 d . U . . .
H19 H 0.452040 0.323140 -0.011633 0.114 Uiso 1 1 calc R . . . .
C18 C 0.3671(12) 0.2783(12) 0.0782(6) 0.091(3) Uani 1 1 d . U . . .
H18 H 0.294282 0.229053 0.053002 0.109 Uiso 1 1 calc R . . . .
C1B C -0.0710(17) 0.0599(17) -0.0097(11) 0.134(5) Uani 0.5 1 d D U P A -1
F1 F -0.094(2) 0.074(2) -0.0766(11) 0.166(6) Uani 0.5 1 d D U P A -1
F2 F -0.1746(18) 0.022(2) 0.0161(14) 0.170(7) Uani 0.5 1 d D U P A -1
F6 F -0.014(2) 0.1659(17) 0.0248(14) 0.171(7) Uani 0.5 1 d D U P A -1
S1 S 0.0199(8) -0.0338(7) -0.0010(5) 0.110(3) Uani 0.5 1 d D U P A -1
O4 O 0.1263(15) 0.0249(19) -0.0309(12) 0.131(6) Uani 0.5 1 d D U P A -1
O2 O -0.0560(19) -0.1416(15) -0.0454(11) 0.124(6) Uani 0.5 1 d D U P A -1
O3 O 0.021(2) -0.033(2) 0.0769(8) 0.145(7) Uani 0.5 1 d D U P A -1
O1 O 0.2958(13) 0.6567(9) 0.4354(11) 0.174(6) Uani 1 1 d . . . . .
H1A H 0.241467 0.683827 0.427699 0.260 Uiso 1 1 calc GR . . . .
C43 C 0.4010(12) 0.7500(11) 0.4681(9) 0.104(5) Uani 1 1 d D . . . .
H43A H 0.470635 0.744858 0.442553 0.125 Uiso 1 1 calc R . . . .
H43B H 0.415801 0.745847 0.520028 0.125 Uiso 1 1 calc R . . . .
C1A C 0.2665(16) 0.7320(16) 0.1135(9) 0.268(5) Uani 1 1 d D U . B 1
F3 F 0.3210(18) 0.781(2) 0.1802(9) 0.343(9) Uani 1 1 d D U . B 1
F4 F 0.1454(16) 0.684(2) 0.1024(10) 0.316(7) Uani 1 1 d D U . B 1
F5 F 0.3334(18) 0.7542(18) 0.0578(8) 0.304(8) Uani 1 1 d D U . B 1
S6 S 0.2920(9) 0.5981(9) 0.1157(4) 0.228(3) Uani 1 1 d D U . B 1
O7 O 0.4115(14) 0.5954(18) 0.1192(9) 0.239(7) Uani 1 1 d D U . B 1
O8 O 0.2307(19) 0.5454(18) 0.1759(8) 0.287(7) Uani 1 1 d D U . B 1
O9 O 0.2236(16) 0.5194(15) 0.0460(7) 0.242(7) Uani 1 1 d D U . B 1
C1C C 0.3926(19) 0.3669(17) 0.5037(11) 0.214(6) Uani 0.5 1 d D U P C -1
F7 F 0.307(3) 0.352(2) 0.4516(12) 0.273(8) Uani 0.5 1 d D U P C -1
F8 F 0.3681(14) 0.2682(13) 0.5280(17) 0.274(9) Uani 0.5 1 d D U P C -1
F9 F 0.471(2) 0.365(2) 0.4589(9) 0.241(8) Uani 0.5 1 d D U P C -1
S2 S 0.4159(11) 0.4877(10) 0.5676(7) 0.172(4) Uani 0.5 1 d D U P C -1
O5 O 0.5354(18) 0.572(2) 0.5704(16) 0.200(8) Uani 0.5 1 d D U P C -1
O6 O 0.3175(19) 0.527(2) 0.5440(14) 0.169(7) Uani 0.5 1 d D U P C -1
O10 O 0.4053(18) 0.4851(19) 0.6431(8) 0.130(6) Uani 0.5 1 d D U P C -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 N3 2.033(9) 2_666 ?
Pd1 N4 2.020(8) 2_666 ?
Pd1 N1 2.030(8) . ?
Pd1 N2 2.030(9) . ?
N3 C38 1.337(13) . ?
N3 C41 1.360(12) . ?
N4 C17 1.342(12) . ?
N4 C20 1.325(13) . ?
N1 C5 1.361(12) . ?
N1 C1 1.311(14) . ?
N2 C26 1.327(13) . ?
N2 C22 1.392(16) . ?
C8 C9 1.386(13) . ?
C8 C7 1.434(14) . ?
C8 C13 1.400(14) . ?
C9 H9 0.9400 . ?
C9 C10 1.385(14) . ?
C29 C28 1.430(16) . ?
C29 C34 1.395(16) . ?
C29 C30 1.391(15) . ?
C28 C27 1.196(16) . ?
C6 C4 1.453(14) . ?
C6 C7 1.186(14) . ?
C34 C33 1.406(15) . ?
C34 C43 1.528(15) . ?
C38 H38 0.9400 . ?
C38 C37 1.372(15) . ?
C33 C32 1.359(15) . ?
C33 C35 1.456(18) . ?
C11 H11 0.9400 . ?
C11 C12 1.407(14) . ?
C11 C10 1.373(14) . ?
C12 C13 1.401(14) . ?
C12 C14 1.417(15) . ?
C5 H5 0.9400 . ?
C5 C4 1.358(13) . ?
C10 H10 0.9400 . ?
C36 C37 1.439(18) . ?
C36 C35 1.181(17) . ?
C41 C42 1.539(18) . ?
C41 C40 1.380(17) . ?
C30 H30 0.9400 . ?
C30 C31 1.399(16) . ?
C26 H26 0.9400 . ?
C26 C25 1.380(15) . ?
C4 C3 1.367(15) . ?
C31 H31 0.9400 . ?
C31 C32 1.361(17) . ?
C37 C39 1.379(16) . ?
C32 H32 0.9400 . ?
C27 C25 1.414(16) . ?
C13 H13 0.9400 . ?
C25 C24 1.415(19) . ?
C17 H17 0.9400 . ?
C17 C16 1.371(14) . ?
C1 H1 0.9400 . ?
C1 C2 1.405(17) . ?
C20 H20 0.9400 . ?
C20 C19 1.396(16) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C40 H40 0.9400 . ?
C40 C39 1.343(18) . ?
C15 C14 1.188(15) . ?
C15 C16 1.452(16) . ?
C39 H39 0.9400 . ?
C22 C21 1.522(19) . ?
C22 C23 1.354(18) . ?
C16 C18 1.395(15) . ?
C2 H2 0.9400 . ?
C2 C3 1.340(17) . ?
C3 H3 0.9400 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C24 H24 0.9400 . ?
C24 C23 1.359(19) . ?
C23 H23 0.9400 . ?
C19 H19 0.9400 . ?
C19 C18 1.378(17) . ?
C18 H18 0.9400 . ?
C1B F1 1.302(13) . ?
C1B F2 1.303(13) . ?
C1B F6 1.306(13) . ?
C1B S1 1.821(17) . ?
S1 O4 1.418(12) . ?
S1 O2 1.445(12) . ?
S1 O3 1.435(12) . ?
O1 H1A 0.8300 . ?
O1 C43 1.436(16) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C1A F3 1.331(12) . ?
C1A F4 1.363(12) . ?
C1A F5 1.329(12) . ?
C1A S6 1.759(16) . ?
S6 O7 1.427(11) . ?
S6 O8 1.467(11) . ?
S6 O9 1.517(11) . ?
C1C F7 1.323(13) . ?
C1C F8 1.298(13) . ?
C1C F9 1.269(13) . ?
C1C S2 1.684(16) . ?
S2 O5 1.461(13) . ?
S2 O6 1.473(13) . ?
S2 O10 1.409(12) . ?

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 Pd1 N3 89.7(3) 2_666 2_666 ?
N4 Pd1 N1 176.7(3) 2_666 . ?
N4 Pd1 N2 90.8(4) 2_666 . ?
N1 Pd1 N3 89.6(3) . 2_666 ?
N2 Pd1 N3 178.3(3) . 2_666 ?
N2 Pd1 N1 89.8(4) . . ?
C38 N3 Pd1 119.1(7) . 2_666 ?
C38 N3 C41 118.5(10) . . ?
C41 N3 Pd1 122.3(8) . 2_666 ?
C17 N4 Pd1 117.8(6) . 2_666 ?
C20 N4 Pd1 124.2(8) . 2_666 ?
C20 N4 C17 118.0(9) . . ?
C5 N1 Pd1 119.1(7) . . ?
C1 N1 Pd1 122.6(7) . . ?
C1 N1 C5 118.2(9) . . ?
C26 N2 Pd1 119.3(8) . . ?
C26 N2 C22 118.4(10) . . ?
C22 N2 Pd1 122.1(8) . . ?
C9 C8 C7 120.5(9) . . ?
C9 C8 C13 119.3(9) . . ?
C13 C8 C7 120.1(9) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(10) . . ?
C10 C9 H9 119.5 . . ?
C34 C29 C28 121.4(10) . . ?
C30 C29 C28 119.5(12) . . ?
C30 C29 C34 119.1(10) . . ?
C27 C28 C29 178.3(13) . . ?
C7 C6 C4 175.8(12) . . ?
C29 C34 C33 118.9(10) . . ?
C29 C34 C43 119.3(11) . . ?
C33 C34 C43 121.7(12) . . ?
N3 C38 H38 118.3 . . ?
N3 C38 C37 123.4(10) . . ?
C37 C38 H38 118.3 . . ?
C34 C33 C35 119.1(11) . . ?
C32 C33 C34 121.6(12) . . ?
C32 C33 C35 119.2(11) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(10) . . ?
C11 C12 C14 121.2(10) . . ?
C13 C12 C11 119.5(9) . . ?
C13 C12 C14 119.3(9) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 N1 122.0(9) . . ?
C4 C5 H5 119.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(9) . . ?
C11 C10 H10 119.9 . . ?
C35 C36 C37 178.8(14) . . ?
N3 C41 C42 118.3(11) . . ?
N3 C41 C40 119.0(12) . . ?
C40 C41 C42 122.7(11) . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(12) . . ?
C31 C30 H30 120.1 . . ?
N2 C26 H26 118.0 . . ?
N2 C26 C25 124.0(12) . . ?
C25 C26 H26 118.0 . . ?
C5 C4 C6 120.0(10) . . ?
C5 C4 C3 120.1(10) . . ?
C3 C4 C6 119.8(9) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.1(11) . . ?
C32 C31 H31 119.4 . . ?
C38 C37 C36 121.1(11) . . ?
C38 C37 C39 118.1(12) . . ?
C39 C37 C36 120.8(12) . . ?
C33 C32 C31 119.4(11) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C6 C7 C8 179.3(12) . . ?
C36 C35 C33 175.9(14) . . ?
C28 C27 C25 175.7(15) . . ?
C8 C13 C12 119.8(9) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C26 C25 C27 121.6(13) . . ?
C26 C25 C24 116.3(12) . . ?
C27 C25 C24 122.2(12) . . ?
N4 C17 H17 118.3 . . ?
N4 C17 C16 123.5(9) . . ?
C16 C17 H17 118.3 . . ?
N1 C1 H1 119.5 . . ?
N1 C1 C2 121.0(11) . . ?
C2 C1 H1 119.5 . . ?
N4 C20 H20 118.6 . . ?
N4 C20 C19 122.8(11) . . ?
C19 C20 H20 118.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C40 H40 118.8 . . ?
C39 C40 C41 122.4(12) . . ?
C39 C40 H40 118.8 . . ?
C14 C15 C16 176.6(15) . . ?
C37 C39 H39 120.7 . . ?
C40 C39 C37 118.5(13) . . ?
C40 C39 H39 120.7 . . ?
C15 C14 C12 178.9(16) . . ?
N2 C22 C21 117.1(12) . . ?
C23 C22 N2 120.3(12) . . ?
C23 C22 C21 122.5(14) . . ?
C17 C16 C15 119.6(10) . . ?
C17 C16 C18 118.1(11) . . ?
C18 C16 C15 122.0(10) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(12) . . ?
C3 C2 H2 119.6 . . ?
C4 C3 H3 121.0 . . ?
C2 C3 C4 118.0(11) . . ?
C2 C3 H3 121.0 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.1(14) . . ?
C23 C24 H24 120.0 . . ?
C22 C23 C24 120.9(15) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C20 C19 H19 120.8 . . ?
C18 C19 C20 118.4(11) . . ?
C18 C19 H19 120.8 . . ?
C16 C18 H18 120.5 . . ?
C19 C18 C16 119.1(11) . . ?
C19 C18 H18 120.5 . . ?
F1 C1B F2 105.7(18) . . ?
F1 C1B F6 104.1(18) . . ?
F1 C1B S1 115.0(16) . . ?
F2 C1B F6 108.8(19) . . ?
F2 C1B S1 113.0(16) . . ?
F6 C1B S1 109.7(15) . . ?
O4 S1 C1B 102.7(10) . . ?
O4 S1 O2 116.0(13) . . ?
O4 S1 O3 119.2(13) . . ?
O2 S1 C1B 99.9(10) . . ?
O3 S1 C1B 99.5(11) . . ?
O3 S1 O2 114.7(12) . . ?
C43 O1 H1A 109.5 . . ?
C34 C43 H43A 110.4 . . ?
C34 C43 H43B 110.4 . . ?
O1 C43 C34 106.5(10) . . ?
O1 C43 H43A 110.4 . . ?
O1 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
F3 C1A F4 121.3(15) . . ?
F3 C1A S6 94.3(14) . . ?
F4 C1A S6 95.3(14) . . ?
F5 C1A F3 115.7(15) . . ?
F5 C1A F4 121.5(15) . . ?
F5 C1A S6 92.6(14) . . ?
O7 S6 C1A 119.4(12) . . ?
O7 S6 O8 109.5(13) . . ?
O7 S6 O9 109.2(10) . . ?
O8 S6 C1A 108.7(9) . . ?
O8 S6 O9 104.9(12) . . ?
O9 S6 C1A 104.1(10) . . ?
F7 C1C S2 113.7(12) . . ?
F8 C1C F7 106(2) . . ?
F8 C1C S2 116.2(13) . . ?
F9 C1C F7 94.1(18) . . ?
F9 C1C F8 105.3(19) . . ?
F9 C1C S2 118.6(14) . . ?
O5 S2 C1C 113.3(13) . . ?
O5 S2 O6 115.5(15) . . ?
O6 S2 C1C 100.3(12) . . ?
O10 S2 C1C 123.6(12) . . ?
O10 S2 O5 100.3(14) . . ?
O10 S2 O6 104.4(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N3 C38 C37 177.6(7) 2_666 . . . ?
Pd1 N3 C41 C42 -0.9(13) 2_666 . . . ?
Pd1 N3 C41 C40 -178.6(8) 2_666 . . . ?
Pd1 N4 C17 C16 179.4(10) 2_666 . . . ?
Pd1 N4 C20 C19 178.1(10) 2_666 . . . ?
Pd1 N1 C5 C4 177.5(8) . . . . ?
Pd1 N1 C1 C2 -175.9(11) . . . . ?
Pd1 N2 C26 C25 176.5(8) . . . . ?
Pd1 N2 C22 C21 7.2(17) . . . . ?
Pd1 N2 C22 C23 -176.3(10) . . . . ?
N3 C38 C37 C36 -176.9(9) . . . . ?
N3 C38 C37 C39 2.0(16) . . . . ?
N3 C41 C40 C39 0.2(18) . . . . ?
N4 C17 C16 C15 179.3(12) . . . . ?
N4 C17 C16 C18 5(2) . . . . ?
N4 C20 C19 C18 0(2) . . . . ?
N1 C5 C4 C6 179.4(9) . . . . ?
N1 C5 C4 C3 -1.5(16) . . . . ?
N1 C1 C2 C3 -2(2) . . . . ?
N2 C26 C25 C27 179.0(10) . . . . ?
N2 C26 C25 C24 -0.9(17) . . . . ?
N2 C22 C23 C24 1(2) . . . . ?
C8 C9 C10 C11 3.7(18) . . . . ?
C9 C8 C13 C12 -0.3(16) . . . . ?
C29 C34 C33 C32 -1.6(15) . . . . ?
C29 C34 C33 C35 176.5(9) . . . . ?
C29 C34 C43 O1 88.3(16) . . . . ?
C29 C30 C31 C32 -1.8(16) . . . . ?
C28 C29 C34 C33 -179.2(9) . . . . ?
C28 C29 C34 C43 0.6(15) . . . . ?
C28 C29 C30 C31 -179.1(10) . . . . ?
C6 C4 C3 C2 179.3(12) . . . . ?
C34 C29 C30 C31 1.4(15) . . . . ?
C34 C33 C32 C31 1.3(16) . . . . ?
C38 N3 C41 C42 176.8(10) . . . . ?
C38 N3 C41 C40 -0.8(15) . . . . ?
C38 C37 C39 C40 -2.5(17) . . . . ?
C33 C34 C43 O1 -91.8(16) . . . . ?
C11 C12 C13 C8 0.8(16) . . . . ?
C12 C11 C10 C9 -3.1(18) . . . . ?
C5 N1 C1 C2 0.2(19) . . . . ?
C5 C4 C3 C2 0.1(19) . . . . ?
C10 C11 C12 C13 0.9(17) . . . . ?
C10 C11 C12 C14 -179.5(12) . . . . ?
C36 C37 C39 C40 176.4(11) . . . . ?
C41 N3 C38 C37 -0.3(14) . . . . ?
C41 C40 C39 C37 1.5(19) . . . . ?
C30 C29 C34 C33 0.2(15) . . . . ?
C30 C29 C34 C43 -179.9(9) . . . . ?
C30 C31 C32 C33 0.5(17) . . . . ?
C26 N2 C22 C21 -178.2(12) . . . . ?
C26 N2 C22 C23 -1.7(18) . . . . ?
C26 C25 C24 C23 0.0(19) . . . . ?
C7 C8 C9 C10 177.6(10) . . . . ?
C7 C8 C13 C12 -179.8(10) . . . . ?
C35 C33 C32 C31 -176.8(10) . . . . ?
C27 C25 C24 C23 -179.9(13) . . . . ?
C13 C8 C9 C10 -2.0(16) . . . . ?
C25 C24 C23 C22 0(2) . . . . ?
C17 N4 C20 C19 1.6(19) . . . . ?
C17 C16 C18 C19 -4(2) . . . . ?
C1 N1 C5 C4 1.3(16) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C20 N4 C17 C16 -3.9(19) . . . . ?
C20 C19 C18 C16 1(2) . . . . ?
C42 C41 C40 C39 -177.4(12) . . . . ?
C15 C16 C18 C19 -177.7(14) . . . . ?
C14 C12 C13 C8 -178.8(11) . . . . ?
C22 N2 C26 C25 1.7(17) . . . . ?
C21 C22 C23 C24 177.2(15) . . . . ?
F1 C1B S1 O4 59.5(19) . . . . ?
F1 C1B S1 O2 -60.2(19) . . . . ?
F1 C1B S1 O3 -177.5(19) . . . . ?
F2 C1B S1 O4 -179.0(19) . . . . ?
F2 C1B S1 O2 61.3(19) . . . . ?
F2 C1B S1 O3 -56.0(19) . . . . ?
F6 C1B S1 O4 -57.4(19) . . . . ?
F6 C1B S1 O2 -177.1(18) . . . . ?
F6 C1B S1 O3 65.6(18) . . . . ?
C43 C34 C33 C32 178.5(10) . . . . ?
C43 C34 C33 C35 -3.3(15) . . . . ?
F3 C1A S6 O7 -64.1(15) . . . . ?
F3 C1A S6 O8 62.5(15) . . . . ?
F3 C1A S6 O9 173.9(13) . . . . ?
F4 C1A S6 O7 173.8(12) . . . . ?
F4 C1A S6 O8 -59.6(14) . . . . ?
F4 C1A S6 O9 51.8(13) . . . . ?
F5 C1A S6 O7 51.8(15) . . . . ?
F5 C1A S6 O8 178.4(14) . . . . ?
F5 C1A S6 O9 -70.2(13) . . . . ?
F7 C1C S2 O5 -118(2) . . . . ?
F7 C1C S2 O6 5.9(19) . . . . ?
F7 C1C S2 O10 121(2) . . . . ?
F8 C1C S2 O5 118.7(18) . . . . ?
F8 C1C S2 O6 -117.6(17) . . . . ?
F8 C1C S2 O10 -3(2) . . . . ?
F9 C1C S2 O5 -9(2) . . . . ?
F9 C1C S2 O6 115.1(17) . . . . ?
F9 C1C S2 O10 -129.8(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 189.2 28.9 ?
2 0.000 0.500 0.000 7.2 0.0 ?
3 0.500 0.000 0.000 181.4 49.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230828tym_927
_database_code_depnum_ccdc_archive 'CCDC 2382619'
loop_
_audit_author_name
_audit_author_address
'xuebing Len'
;Shanghai institute of Organic Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H58 N10 Pd2, 4(C F3 O3 S)'
_chemical_formula_sum            'C88 H58 F12 N10 O12 Pd2 S4'
_chemical_formula_weight         2016.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1329(10)
_cell_length_b                   12.2269(9)
_cell_length_c                   19.5068(17)
_cell_angle_alpha                93.112(2)
_cell_angle_beta                 103.434(2)
_cell_angle_gamma                116.273(2)
_cell_volume                     2482.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3282
_cell_measurement_temperature    214.00
_cell_measurement_theta_max      53.05
_cell_measurement_theta_min      7.43
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5606
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25599
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.010
_diffrn_reflns_theta_min         3.566
_diffrn_ambient_temperature      214.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5682
_reflns_number_total             9348
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.537
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         9348
_refine_ls_number_restraints     370
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.1021
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2816
_refine_ls_wR_factor_ref         0.3274
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C44-F3 = C44-F4 = C44-F5
 1.33 with sigma of 0.02
 C44-S6
 1.82 with sigma of 0.02
 S6-O7 = S6-O8 = S6-O9
 1.44 with sigma of 0.02
 C43-F1 = C43-F2 = C43-F6
 1.33 with sigma of 0.02
 C43-S1
 1.82 with sigma of 0.02
 S1-O1 = S1-O2 = S1-O3
 1.44 with sigma of 0.02
 C45-F7 = C45-F8 = C45-F9
 1.33 with sigma of 0.02
 C45-S2
 1.82 with sigma of 0.02
 S2-O4 = S2-O5 = S2-O6
 1.44 with sigma of 0.02
 O4-O7_$1
 3 with sigma of 0.01
 C44-O7
 2.58 with sigma of 0.04
 C44-O8
 2.56 with sigma of 0.04
 C44-O9
 2.57 with sigma of 0.04
 C43-O1
 2.58 with sigma of 0.04
 C43-O2
 2.56 with sigma of 0.04
 C43-O3
 2.57 with sigma of 0.04
 C45-O4
 2.58 with sigma of 0.04
 C45-O5
 2.56 with sigma of 0.04
 C45-O6
 2.57 with sigma of 0.04
 C44-F3 \\sim C44-F4 \\sim C44-F5
 with sigma of 0.02
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.04
 S6-F3 \\sim S6-F4 \\sim S6-F5
 with sigma of 0.04
 S6-O7 \\sim S6-O8 \\sim S6-O9
 with sigma of 0.02
 O7-O8 \\sim O8-O9 \\sim O7-O9
 with sigma of 0.04
 C44-O7 \\sim C44-O8 \\sim C44-O9
 with sigma of 0.04
 C43-F1 \\sim C43-F2 \\sim C43-F6
 with sigma of 0.02
 F1-F2 \\sim F2-F6 \\sim F6-F1
 with sigma of 0.04
 S1-F1 \\sim S1-F2 \\sim S1-F6
 with sigma of 0.04
 S1-O1 \\sim S1-O2 \\sim S1-O3
 with sigma of 0.02
 O1-O2 \\sim O2-O3 \\sim O1-O3
 with sigma of 0.04
 C43-O1 \\sim C43-O2 \\sim C43-O3
 with sigma of 0.04
 C45-F7 \\sim C45-F8 \\sim C45-F9
 with sigma of 0.02
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.04
 S2-F7 \\sim S2-F8 \\sim S2-F9
 with sigma of 0.04
 S2-O4 \\sim S2-O5 \\sim S2-O6
 with sigma of 0.02
 O4-O5 \\sim O5-O6 \\sim O4-O6
 with sigma of 0.04
 C45-O4 \\sim C45-O5 \\sim C45-O6
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F3 \\sim F4 \\sim F5 \\sim S6 \\sim O7 \\sim O8 \\sim O9 \\sim C44: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S2 \\sim O4 \\sim O5 \\sim O6 \\sim F7 \\sim F8 \\sim F9 \\sim C45: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F1 \\sim O1 \\sim S1 \\sim F2 \\sim O2 \\sim O3 \\sim F6 \\sim C43: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 F3, F4, F5, S6, O7, O8, O9, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, O1, S1, F2, O2, O3, F6, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, O4, O5, O6, F7, F8, F9, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F1(0.5) O1(0.5) S1(0.5) F2(0.5) O2(0.5) O3(0.5) F6(0.5) C43(0.5)
 S2(0.5) O4(0.5) O5(0.5) O6(0.5) F7(0.5) F8(0.5) F9(0.5) C45(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C18(H18), C19(H19),
 C20(H20), C23(H23), C24(H24), C25(H25), C27(H27), C31(H31), C32(H32), C33(H33),
  C35(H35), C39(H39), C40(H40), C41(H41), C42(H42)
6.b X=CH2 refined with riding coordinates:
 N3(H3a,H3b)
6.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C22(H22a,H22b,H22c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.3146(13) 0.0072(14) 0.1400(7) 0.110(4) Uani 1 1 d . . . . .
H1A H 0.333463 0.065298 0.107151 0.165 Uiso 1 1 calc GR . . . .
H1B H 0.224082 -0.052298 0.124278 0.165 Uiso 1 1 calc GR . . . .
H1C H 0.365199 -0.035990 0.140932 0.165 Uiso 1 1 calc GR . . . .
N1 N 0.4719(7) 0.1493(6) 0.2520(4) 0.0556(17) Uani 1 1 d . . . . .
Pd1 Pd 0.62077(6) 0.17659(5) 0.21290(3) 0.0547(3) Uani 1 1 d . . . . .
C2 C 0.3473(10) 0.0773(11) 0.2146(6) 0.075(3) Uani 1 1 d . . . . .
N2 N 0.6211(8) 0.3315(7) 0.1806(4) 0.0657(19) Uani 1 1 d . . . . .
C3 C 0.2518(11) 0.0638(14) 0.2436(7) 0.104(4) Uani 1 1 d . . . . .
H3 H 0.166009 0.012836 0.216613 0.124 Uiso 1 1 calc R . . . .
N3 N 0.7079(9) 0.4488(10) 0.5707(6) 0.096(3) Uani 1 1 d . . . . .
H3A H 0.692442 0.410314 0.528005 0.115 Uiso 1 1 calc R . . . .
H3B H 0.786086 0.487579 0.598828 0.115 Uiso 1 1 calc R . . . .
C4 C 0.2785(10) 0.1246(12) 0.3130(7) 0.090(4) Uani 1 1 d . . . . .
H4 H 0.212350 0.115674 0.333143 0.108 Uiso 1 1 calc R . . . .
N4 N 1.2237(7) 0.7910(7) 0.8233(4) 0.0629(18) Uani 1 1 d . . . . .
C5 C 0.4044(9) 0.1972(8) 0.3503(5) 0.065(2) Uani 1 1 d . . . . .
N5 N 1.3806(7) 0.9748(7) 0.7489(4) 0.0564(17) Uani 1 1 d . . . . .
C6 C 0.4978(9) 0.2072(8) 0.3182(5) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.584222 0.257272 0.344373 0.070 Uiso 1 1 calc R . . . .
C7 C 0.4369(9) 0.2623(8) 0.4231(5) 0.064(2) Uani 1 1 d . . . . .
C8 C 0.4569(8) 0.3180(8) 0.4790(5) 0.059(2) Uani 1 1 d . . . . .
C9 C 0.4850(9) 0.3860(8) 0.5484(5) 0.062(2) Uani 1 1 d . . . . .
C10 C 0.3858(8) 0.3957(8) 0.5695(5) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.301896 0.357740 0.538441 0.071 Uiso 1 1 calc R . . . .
C11 C 0.4130(9) 0.4613(8) 0.6360(5) 0.065(2) Uani 1 1 d . . . . .
H11 H 0.346605 0.467420 0.650049 0.078 Uiso 1 1 calc R . . . .
C12 C 0.5357(9) 0.5187(8) 0.6829(5) 0.062(2) Uani 1 1 d . . . . .
H12 H 0.551140 0.560056 0.728907 0.075 Uiso 1 1 calc R . . . .
C13 C 0.6349(9) 0.5148(8) 0.6619(5) 0.061(2) Uani 1 1 d . . . . .
C14 C 0.6127(8) 0.4482(8) 0.5929(5) 0.059(2) Uani 1 1 d . . . . .
C15 C 0.7654(10) 0.5825(9) 0.7072(5) 0.063(2) Uani 1 1 d . . . . .
C16 C 0.8711(10) 0.6374(9) 0.7462(5) 0.065(2) Uani 1 1 d . . . . .
C17 C 0.9962(10) 0.7019(9) 0.7966(5) 0.069(2) Uani 1 1 d . . . . .
C18 C 1.1062(8) 0.7296(9) 0.7777(5) 0.060(2) Uani 1 1 d . . . . .
H18 H 1.098421 0.703839 0.729742 0.072 Uiso 1 1 calc R . . . .
C19 C 1.0076(13) 0.7388(15) 0.8676(7) 0.112(5) Uani 1 1 d . . . . .
H19 H 0.934404 0.719671 0.883177 0.135 Uiso 1 1 calc R . . . .
C20 C 1.1282(12) 0.8038(16) 0.9145(7) 0.131(6) Uani 1 1 d . . . . .
H20 H 1.137899 0.831464 0.962459 0.157 Uiso 1 1 calc R . . . .
C21 C 1.2372(11) 0.8297(12) 0.8918(6) 0.094(4) Uani 1 1 d . . . . .
C22 C 1.3691(14) 0.903(2) 0.9422(9) 0.177(10) Uani 1 1 d . . . . .
H22A H 1.421099 0.863553 0.935842 0.265 Uiso 1 1 calc GR . . . .
H22B H 1.364169 0.905859 0.991117 0.265 Uiso 1 1 calc GR . . . .
H22C H 1.407679 0.986375 0.932283 0.265 Uiso 1 1 calc GR . . . .
C23 C 0.5309(14) 0.3230(11) 0.1229(6) 0.102(4) Uani 1 1 d . . . . .
H23 H 0.470436 0.245343 0.094574 0.122 Uiso 1 1 calc R . . . .
C24 C 0.5276(18) 0.4323(14) 0.1053(8) 0.152(8) Uani 1 1 d . . . . .
H24 H 0.463820 0.426644 0.065087 0.182 Uiso 1 1 calc R . . . .
C25 C 0.6143(16) 0.5444(11) 0.1449(7) 0.117(5) Uani 1 1 d . . . . .
H25 H 0.611787 0.616265 0.131716 0.140 Uiso 1 1 calc R . . . .
C26 C 0.7084(11) 0.5539(10) 0.2061(6) 0.075(3) Uani 1 1 d . . . . .
C27 C 0.7076(10) 0.4421(9) 0.2207(5) 0.069(2) Uani 1 1 d . . . . .
H27 H 0.770683 0.445291 0.260507 0.083 Uiso 1 1 calc R . . . .
C28 C 0.7984(10) 0.6663(9) 0.2496(6) 0.069(2) Uani 1 1 d . . . . .
C29 C 0.8688(11) 0.7628(10) 0.2870(6) 0.071(3) Uani 1 1 d . . . . .
C30 C 0.9492(8) 0.8843(8) 0.3337(5) 0.058(2) Uani 1 1 d . . . . .
C31 C 0.9407(8) 0.9868(9) 0.3106(5) 0.063(2) Uani 1 1 d . . . . .
H31 H 0.889957 0.979341 0.264393 0.075 Uiso 1 1 calc R . . . .
C32 C 1.0095(9) 1.1018(9) 0.3577(5) 0.065(2) Uani 1 1 d . . . . .
H32 H 1.002094 1.170931 0.343141 0.078 Uiso 1 1 calc R . . . .
C33 C 1.0884(8) 1.1150(8) 0.4254(5) 0.059(2) Uani 1 1 d . . . . .
H33 H 1.133508 1.192270 0.456368 0.071 Uiso 1 1 calc R . . . .
C34 C 1.0998(8) 1.0142(8) 0.4468(5) 0.062(2) Uani 1 1 d . . . . .
C35 C 1.0319(9) 0.9002(8) 0.4025(5) 0.064(2) Uani 1 1 d . . . . .
H35 H 1.040195 0.832024 0.417871 0.077 Uiso 1 1 calc R . . . .
C36 C 1.1835(9) 1.0294(9) 0.5165(5) 0.065(2) Uani 1 1 d . . . . .
C37 C 1.2512(8) 1.0431(9) 0.5747(6) 0.066(2) Uani 1 1 d . . . . .
C38 C 1.3240(9) 1.0627(9) 0.6478(5) 0.065(2) Uani 1 1 d . . . . .
C39 C 1.3198(8) 0.9623(9) 0.6804(5) 0.058(2) Uani 1 1 d . . . . .
H39 H 1.271676 0.882103 0.652670 0.069 Uiso 1 1 calc R . . . .
C40 C 1.3954(11) 1.1799(10) 0.6915(7) 0.085(3) Uani 1 1 d . . . . .
H40 H 1.402019 1.250668 0.672237 0.103 Uiso 1 1 calc R . . . .
C41 C 1.4551(13) 1.1920(10) 0.7614(7) 0.097(4) Uani 1 1 d . . . . .
H41 H 1.503420 1.270903 0.790566 0.116 Uiso 1 1 calc R . . . .
C42 C 1.4449(10) 1.0881(9) 0.7896(6) 0.080(3) Uani 1 1 d . . . . .
H42 H 1.483891 1.097052 0.838669 0.096 Uiso 1 1 calc R . . . .
F1 F 1.0192(15) 0.577(2) 0.3819(10) 0.169(7) Uani 0.5 1 d D U P A -1
O1 O 0.8160(10) 0.3471(11) 0.3628(5) 0.069(3) Uani 0.5 1 d D U P A -1
S1 S 0.9121(7) 0.4076(10) 0.4327(4) 0.144(3) Uani 0.5 1 d D U P A -1
F2 F 1.020(2) 0.612(2) 0.5034(10) 0.193(8) Uani 0.5 1 d D U P A -1
O2 O 1.0200(18) 0.380(2) 0.4393(14) 0.180(7) Uani 0.5 1 d D U P A -1
O3 O 0.846(2) 0.356(2) 0.4859(10) 0.172(8) Uani 0.5 1 d D U P A -1
F6 F 0.8438(18) 0.556(2) 0.4197(12) 0.191(7) Uani 0.5 1 d D U P A -1
C43 C 0.9605(17) 0.5644(17) 0.4344(9) 0.171(5) Uani 0.5 1 d D U P A -1
S2 S 1.2812(15) 0.6317(14) 1.0687(8) 0.226(6) Uani 0.5 1 d D U P . .
O4 O 1.4056(18) 0.682(3) 1.0594(16) 0.238(10) Uani 0.5 1 d D U P . .
O5 O 1.245(3) 0.725(2) 1.0735(16) 0.239(10) Uani 0.5 1 d D U P . .
O6 O 1.272(3) 0.564(3) 1.1265(12) 0.220(11) Uani 0.5 1 d D U P . .
F7 F 1.190(3) 0.569(3) 0.9338(11) 0.224(9) Uani 0.5 1 d D U P . .
F8 F 1.068(2) 0.451(3) 0.9940(16) 0.265(10) Uani 0.5 1 d D U P . .
F9 F 1.232(3) 0.441(2) 0.9863(16) 0.257(9) Uani 0.5 1 d D U P . .
C45 C 1.184(2) 0.518(2) 0.9899(11) 0.229(7) Uani 0.5 1 d D U P . .
F3 F 0.126(2) 0.1818(17) -0.0002(9) 0.289(7) Uani 1 1 d D U . . .
F4 F 0.0175(14) 0.0053(14) -0.0796(9) 0.250(6) Uani 1 1 d D U . . .
F5 F 0.0694(16) 0.1810(16) -0.1203(8) 0.263(6) Uani 1 1 d D U . . .
S6 S 0.2651(8) 0.1444(8) -0.0624(3) 0.232(3) Uani 1 1 d D U . . .
O7 O 0.3395(15) 0.2793(13) -0.0469(10) 0.309(10) Uani 1 1 d D U . . .
O8 O 0.2919(15) 0.0837(15) -0.0043(7) 0.258(8) Uani 1 1 d D U . . .
O9 O 0.2413(17) 0.0799(16) -0.1330(6) 0.237(7) Uani 1 1 d D U . . .
C44 C 0.1041(16) 0.1262(15) -0.0667(8) 0.241(6) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.518(15) . ?
N1 Pd1 2.023(7) . ?
N1 C2 1.353(12) . ?
N1 C6 1.335(11) . ?
Pd1 N2 2.028(7) . ?
Pd1 N4 2.050(8) 2_766 ?
Pd1 N5 2.027(7) 2_766 ?
C2 C3 1.354(15) . ?
N2 C23 1.336(13) . ?
N2 C27 1.338(12) . ?
C3 H3 0.9400 . ?
C3 C4 1.402(16) . ?
N3 H3A 0.8700 . ?
N3 H3B 0.8700 . ?
N3 C14 1.322(12) . ?
C4 H4 0.9400 . ?
C4 C5 1.365(14) . ?
N4 C18 1.333(11) . ?
N4 C21 1.342(12) . ?
C5 C6 1.380(13) . ?
C5 C7 1.466(13) . ?
N5 C39 1.331(11) . ?
N5 C42 1.340(12) . ?
C6 H6 0.9400 . ?
C7 C8 1.167(12) . ?
C8 C9 1.433(13) . ?
C9 C10 1.408(12) . ?
C9 C14 1.412(13) . ?
C10 H10 0.9400 . ?
C10 C11 1.375(13) . ?
C11 H11 0.9400 . ?
C11 C12 1.384(13) . ?
C12 H12 0.9400 . ?
C12 C13 1.379(13) . ?
C13 C14 1.437(13) . ?
C13 C15 1.443(13) . ?
C15 C16 1.185(13) . ?
C16 C17 1.433(14) . ?
C17 C18 1.368(14) . ?
C17 C19 1.390(15) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C19 C20 1.371(17) . ?
C20 H20 0.9400 . ?
C20 C21 1.401(17) . ?
C21 C22 1.494(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23 0.9400 . ?
C23 C24 1.413(18) . ?
C24 H24 0.9400 . ?
C24 C25 1.347(18) . ?
C25 H25 0.9400 . ?
C25 C26 1.406(16) . ?
C26 C27 1.408(13) . ?
C26 C28 1.385(15) . ?
C27 H27 0.9400 . ?
C28 C29 1.173(14) . ?
C29 C30 1.465(14) . ?
C30 C31 1.391(12) . ?
C30 C35 1.421(13) . ?
C31 H31 0.9400 . ?
C31 C32 1.408(14) . ?
C32 H32 0.9400 . ?
C32 C33 1.394(13) . ?
C33 H33 0.9400 . ?
C33 C34 1.375(12) . ?
C34 C35 1.375(13) . ?
C34 C36 1.441(13) . ?
C35 H35 0.9400 . ?
C36 C37 1.190(12) . ?
C37 C38 1.435(13) . ?
C38 C39 1.401(12) . ?
C38 C40 1.399(15) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C40 C41 1.352(16) . ?
C41 H41 0.9400 . ?
C41 C42 1.378(14) . ?
C42 H42 0.9400 . ?
F1 C43 1.356(13) . ?
O1 S1 1.468(10) . ?
S1 O2 1.469(12) . ?
S1 O3 1.457(12) . ?
S1 C43 1.734(17) . ?
F2 C43 1.328(13) . ?
F6 C43 1.332(13) . ?
S2 O4 1.416(13) . ?
S2 O5 1.398(13) . ?
S2 O6 1.434(13) . ?
S2 C45 1.780(18) . ?
F7 C45 1.292(14) . ?
F8 C45 1.300(14) . ?
F9 C45 1.310(14) . ?
F3 C44 1.343(12) . ?
F4 C44 1.347(12) . ?
F5 C44 1.357(12) . ?
S6 O7 1.459(11) . ?
S6 O8 1.440(10) . ?
S6 O9 1.449(11) . ?
S6 C44 1.846(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 N1 Pd1 123.9(6) . . ?
C6 N1 Pd1 118.1(6) . . ?
C6 N1 C2 118.0(8) . . ?
N1 Pd1 N2 89.4(3) . . ?
N1 Pd1 N4 177.8(3) . 2_766 ?
N1 Pd1 N5 88.1(3) . 2_766 ?
N2 Pd1 N4 90.2(3) . 2_766 ?
N2 Pd1 N5 176.5(3) . 2_766 ?
N5 Pd1 N4 92.2(3) 2_766 2_766 ?
N1 C2 C1 119.3(9) . . ?
N1 C2 C3 121.1(9) . . ?
C3 C2 C1 119.6(10) . . ?
C23 N2 Pd1 120.5(7) . . ?
C23 N2 C27 120.5(9) . . ?
C27 N2 Pd1 118.8(6) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(10) . . ?
C4 C3 H3 119.4 . . ?
H3A N3 H3B 120.0 . . ?
C14 N3 H3A 120.0 . . ?
C14 N3 H3B 120.0 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.3(10) . . ?
C5 C4 H4 121.3 . . ?
C18 N4 Pd1 119.3(6) . 2_766 ?
C18 N4 C21 119.2(9) . . ?
C21 N4 Pd1 121.5(7) . 2_766 ?
C4 C5 C6 119.0(9) . . ?
C4 C5 C7 119.2(9) . . ?
C6 C5 C7 121.7(8) . . ?
C39 N5 Pd1 119.1(6) . 2_766 ?
C39 N5 C42 118.7(8) . . ?
C42 N5 Pd1 122.1(6) . 2_766 ?
N1 C6 C5 123.4(8) . . ?
N1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C8 C7 C5 174.8(10) . . ?
C7 C8 C9 178.1(10) . . ?
C10 C9 C8 119.3(8) . . ?
C10 C9 C14 121.0(8) . . ?
C14 C9 C8 119.6(8) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(9) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(9) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(9) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 121.2(8) . . ?
C12 C13 C15 120.8(9) . . ?
C14 C13 C15 117.9(8) . . ?
N3 C14 C9 121.3(9) . . ?
N3 C14 C13 121.7(9) . . ?
C9 C14 C13 117.0(8) . . ?
C16 C15 C13 177.9(11) . . ?
C15 C16 C17 177.0(11) . . ?
C18 C17 C16 122.8(9) . . ?
C18 C17 C19 118.1(10) . . ?
C19 C17 C16 119.2(10) . . ?
N4 C18 C17 123.9(9) . . ?
N4 C18 H18 118.1 . . ?
C17 C18 H18 118.1 