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

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

data_Qa2_sadp-1_a
_database_code_depnum_ccdc_archive 'CCDC 2162603'
loop_
_audit_author_name
_audit_author_address
'Jutta Koesters'
;WWU Muenster
Germany
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_audit_creation_date             2019-10-07
_chemical_formula_sum            'C63 H52 Cl2 N6 O6 Pt2'
_chemical_formula_weight         1450.180
_refine_ls_R_factor_all          0.028
_cell_length_a                   13.3920(3)
_cell_length_b                   14.5002(4)
_cell_length_c                   14.6064(4)
_cell_angle_alpha                107.524(1)
_cell_angle_beta                 104.817(1)
_cell_angle_gamma                92.049(1)
_cell_volume                     2595.2(1)
_cell_formula_units_Z            2
_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
Pt ? ?
N ? ?
O ? ?
C ? ?
H ? ?
Cl ? ?


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
Pt1 Pt 0.2188(0) 0.6215(0) 0.1598(0) 1.000 2 i ? d Uani 0.01183(3)
N1 N 0.0838(2) 0.5858(2) -0.0739(2) 1.000 2 i ? d Uani 0.0152(4)
N2 N 0.1946(2) 0.5079(1) 0.0296(2) 1.000 2 i ? d Uani 0.0150(4)
N3 N 0.1148(2) 0.6970(1) 0.0923(2) 1.000 2 i ? d Uani 0.0133(4)
O1 O 0.3798(2) 0.4564(1) 0.4432(1) 1.000 2 i ? d Uani 0.0223(4)
O2 O 0.4160(2) 0.8963(1) 0.5139(1) 1.000 2 i ? d Uani 0.0174(4)
O3 O -0.0424(2) 0.6115(2) -0.4596(1) 1.000 2 i ? d Uani 0.0234(4)
C1 C 0.2505(2) 0.4320(2) 0.0400(2) 1.000 2 i ? d Uani 0.0163(5)
C2 C 0.2621(2) 0.3603(2) -0.0427(2) 1.000 2 i ? d Uani 0.0217(5)
H2 H 0.3011 0.3091 -0.0353 1.000 2 i ? calc Uiso 0.02600
C3 C 0.2145(2) 0.3660(2) -0.1368(2) 1.000 2 i ? d Uani 0.0241(6)
H3 H 0.2228 0.3189 -0.1939 1.000 2 i ? calc Uiso 0.02900
C4 C 0.1556(2) 0.4394(2) -0.1475(2) 1.000 2 i ? d Uani 0.0228(5)
H4 H 0.1220 0.4417 -0.2116 1.000 2 i ? calc Uiso 0.02700
C5 C 0.1459(2) 0.5115(2) -0.0618(2) 1.000 2 i ? d Uani 0.0164(5)
C6 C 0.0541(2) 0.6613(2) -0.0025(2) 1.000 2 i ? d Uani 0.0142(4)
C7 C -0.0373(2) 0.7010(2) -0.0331(2) 1.000 2 i ? d Uani 0.0172(5)
H7 H -0.0804 0.6753 -0.0990 1.000 2 i ? calc Uiso 0.02100
C8 C -0.0633(2) 0.7787(2) 0.0351(2) 1.000 2 i ? d Uani 0.0189(5)
H8 H -0.1256 0.8048 0.0160 1.000 2 i ? calc Uiso 0.02300
C9 C 0.0016(2) 0.8182(2) 0.1312(2) 1.000 2 i ? d Uani 0.0168(5)
H9 H -0.0146 0.8727 0.1767 1.000 2 i ? calc Uiso 0.02000
C10 C 0.0904(2) 0.7765(2) 0.1593(2) 1.000 2 i ? d Uani 0.0137(4)
C11 C 0.3540(2) 0.4452(2) 0.3432(2) 1.000 2 i ? d Uani 0.0173(5)
C12 C 0.3537(2) 0.3583(2) 0.2694(2) 1.000 2 i ? d Uani 0.0196(5)
H12 H 0.3732 0.3027 0.2865 1.000 2 i ? calc Uiso 0.02300
C13 C 0.3244(2) 0.3548(2) 0.1701(2) 1.000 2 i ? d Uani 0.0201(5)
H13 H 0.3256 0.2968 0.1197 1.000 2 i ? calc Uiso 0.02400
C14 C 0.2930(2) 0.4367(2) 0.1440(2) 1.000 2 i ? d Uani 0.0165(5)
C15 C 0.2920(2) 0.5262(2) 0.2186(2) 1.000 2 i ? d Uani 0.0140(4)
C16 C 0.3240(2) 0.5281(2) 0.3179(2) 1.000 2 i ? d Uani 0.0164(5)
H16 H 0.3255 0.5863 0.3691 1.000 2 i ? calc Uiso 0.02000
C17 C 0.2434(2) 0.7440(2) 0.2756(2) 1.000 2 i ? d Uani 0.0128(4)
C18 C 0.1682(2) 0.8087(2) 0.2571(2) 1.000 2 i ? d Uani 0.0139(4)
C19 C 0.1738(2) 0.9001(2) 0.3270(2) 1.000 2 i ? d Uani 0.0167(5)
H19 H 0.1223 0.9406 0.3144 1.000 2 i ? calc Uiso 0.02000
C20 C 0.2549(2) 0.9322(2) 0.4156(2) 1.000 2 i ? d Uani 0.0169(5)
H20 H 0.2583 0.9937 0.4628 1.000 2 i ? calc Uiso 0.02000
C21 C 0.3309(2) 0.8711(2) 0.4325(2) 1.000 2 i ? d Uani 0.0156(5)
C22 C 0.3235(2) 0.7777(2) 0.3637(2) 1.000 2 i ? d Uani 0.0154(5)
H22 H 0.3742 0.7369 0.3778 1.000 2 i ? calc Uiso 0.01900
C23 C 0.0477(2) 0.5887(2) -0.1757(2) 1.000 2 i ? d Uani 0.0152(5)
C24 C 0.1092(2) 0.6456(2) -0.2065(2) 1.000 2 i ? d Uani 0.0192(5)
H24 H 0.1728 0.6799 -0.1625 1.000 2 i ? calc Uiso 0.02300
C25 C 0.0765(2) 0.6517(2) -0.3019(2) 1.000 2 i ? d Uani 0.0207(5)
H25 H 0.1176 0.6908 -0.3227 1.000 2 i ? calc Uiso 0.02500
C26 C -0.0171(2) 0.6001(2) -0.3673(2) 1.000 2 i ? d Uani 0.0180(5)
C27 C -0.0781(2) 0.5414(2) -0.3371(2) 1.000 2 i ? d Uani 0.0180(5)
H27 H -0.1410 0.5057 -0.3813 1.000 2 i ? calc Uiso 0.02200
C28 C -0.0446(2) 0.5364(2) -0.2406(2) 1.000 2 i ? d Uani 0.0175(5)
H28 H -0.0852 0.4972 -0.2194 1.000 2 i ? calc Uiso 0.02100
C29 C -0.1405(2) 0.5644(2) -0.5275(2) 1.000 2 i ? d Uani 0.0263(6)
H29A H -0.1417 0.4944 -0.5430 1.000 2 i ? calc Uiso 0.03900
H29B H -0.1508 0.5810 -0.5885 1.000 2 i ? calc Uiso 0.03900
H29C H -0.1957 0.5857 -0.4971 1.000 2 i ? calc Uiso 0.03900
C30 C 0.4181(2) 0.3762(2) 0.4729(2) 1.000 2 i ? d Uani 0.0254(6)
H30A H 0.3637 0.3214 0.4458 1.000 2 i ? calc Uiso 0.03800
H30B H 0.4393 0.3949 0.5453 1.000 2 i ? calc Uiso 0.03800
H30C H 0.4774 0.3578 0.4478 1.000 2 i ? calc Uiso 0.03800
C31 C 0.4296(2) 0.9940(2) 0.5803(2) 1.000 2 i ? d Uani 0.0203(5)
H31A H 0.4243 1.0390 0.5424 1.000 2 i ? calc Uiso 0.03000
H31B H 0.4975 1.0075 0.6287 1.000 2 i ? calc Uiso 0.03000
H31C H 0.3760 1.0018 0.6151 1.000 2 i ? calc Uiso 0.03000
Pt1A Pt 0.3301(0) 0.0932(0) 0.9239(0) 1.000 2 i ? d Uani 0.01027(3)
N1A N 0.5194(2) 0.1471(1) 1.1351(1) 1.000 2 i ? d Uani 0.0127(4)
N2A N 0.3435(2) 0.0688(1) 1.0574(1) 1.000 2 i ? d Uani 0.0120(4)
N3A N 0.4797(2) 0.1588(1) 0.9692(1) 1.000 2 i ? d Uani 0.0122(4)
O1A O 0.1777(2) 0.1683(2) 0.5666(1) 1.000 2 i ? d Uani 0.0259(4)
O2A O -0.0314(2) -0.1280(1) 0.6836(1) 1.000 2 i ? d Uani 0.0209(4)
O3A O 0.8054(1) 0.3290(1) 1.5077(1) 1.000 2 i ? d Uani 0.0177(4)
C1A C 0.2543(2) 0.0232(2) 1.0624(2) 1.000 2 i ? d Uani 0.0138(4)
C2A C 0.2459(2) 0.0123(2) 1.1510(2) 1.000 2 i ? d Uani 0.0171(5)
H2A H 0.1849 -0.0193 1.1540 1.000 2 i ? calc Uiso 0.02000
C3A C 0.3301(2) 0.0492(2) 1.2355(2) 1.000 2 i ? d Uani 0.0177(5)
H3A H 0.3260 0.0427 1.2965 1.000 2 i ? calc Uiso 0.02100
C4A C 0.4191(2) 0.0951(2) 1.2310(2) 1.000 2 i ? d Uani 0.0161(5)
H4A H 0.4752 0.1211 1.2888 1.000 2 i ? calc Uiso 0.01900
C5A C 0.4257(2) 0.1029(2) 1.1385(2) 1.000 2 i ? d Uani 0.0130(4)
C6A C 0.5501(2) 0.1610(2) 1.0543(2) 1.000 2 i ? d Uani 0.0134(4)
C7A C 0.6566(2) 0.1796(2) 1.0652(2) 1.000 2 i ? d Uani 0.0157(5)
H7A H 0.7062 0.1777 1.1229 1.000 2 i ? calc Uiso 0.01900
C8A C 0.6877(2) 0.2008(2) 0.9900(2) 1.000 2 i ? d Uani 0.0181(5)
H8A H 0.7591 0.2130 0.9966 1.000 2 i ? calc Uiso 0.02200
C9A C 0.6151(2) 0.2044(2) 0.9051(2) 1.000 2 i ? d Uani 0.0174(5)
H9A H 0.6361 0.2217 0.8552 1.000 2 i ? calc Uiso 0.02100
C10A C 0.5110(2) 0.1819(2) 0.8953(2) 1.000 2 i ? d Uani 0.0137(4)
C11A C 0.2571(2) 0.1695(2) 0.6490(2) 1.000 2 i ? d Uani 0.0192(5)
C12A C 0.3533(2) 0.2133(2) 0.6555(2) 1.000 2 i ? d Uani 0.0207(5)
H12A H 0.3614 0.2400 0.6063 1.000 2 i ? calc Uiso 0.02500
C13A C 0.4374(2) 0.2172(2) 0.7353(2) 1.000 2 i ? d Uani 0.0185(5)
H13A H 0.5031 0.2466 0.7403 1.000 2 i ? calc Uiso 0.02200
C14A C 0.4249(2) 0.1777(2) 0.8086(2) 1.000 2 i ? d Uani 0.0147(4)
C15A C 0.3266(2) 0.1338(2) 0.8041(2) 1.000 2 i ? d Uani 0.0134(4)
C16A C 0.2428(2) 0.1319(2) 0.7226(2) 1.000 2 i ? d Uani 0.0155(5)
H16A H 0.1760 0.1048 0.7176 1.000 2 i ? calc Uiso 0.01900
C17A C 0.1939(2) 0.0113(2) 0.8850(2) 1.000 2 i ? d Uani 0.0129(4)
C18A C 0.1736(2) -0.0123(2) 0.9666(2) 1.000 2 i ? d Uani 0.0133(4)
C19A C 0.0828(2) -0.0708(2) 0.9537(2) 1.000 2 i ? d Uani 0.0175(5)
H19A H 0.0701 -0.0837 1.0093 1.000 2 i ? calc Uiso 0.02100
C20A C 0.0111(2) -0.1103(2) 0.8612(2) 1.000 2 i ? d Uani 0.0181(5)
H20A H -0.0502 -0.1489 0.8536 1.000 2 i ? calc Uiso 0.02200
C21A C 0.0318(2) -0.0915(2) 0.7794(2) 1.000 2 i ? d Uani 0.0157(5)
C22A C 0.1220(2) -0.0326(2) 0.7917(2) 1.000 2 i ? d Uani 0.0147(4)
H22A H 0.1349 -0.0219 0.7351 1.000 2 i ? calc Uiso 0.01800
C23A C 0.5959(2) 0.1912(2) 1.2318(2) 1.000 2 i ? d Uani 0.0127(4)
C24A C 0.5983(2) 0.2897(2) 1.2810(2) 1.000 2 i ? d Uani 0.0142(4)
H24A H 0.5524 0.3267 1.2511 1.000 2 i ? calc Uiso 0.01700
C25A C 0.6680(2) 0.3334(2) 1.3740(2) 1.000 2 i ? d Uani 0.0153(4)
H25A H 0.6686 0.3998 1.4082 1.000 2 i ? calc Uiso 0.01800
C26A C 0.7378(2) 0.2785(2) 1.4173(2) 1.000 2 i ? d Uani 0.0131(4)
C27A C 0.7358(2) 0.1801(2) 1.3673(2) 1.000 2 i ? d Uani 0.0137(4)
H27A H 0.7826 0.1430 1.3962 1.000 2 i ? calc Uiso 0.01600
C28A C 0.6641(2) 0.1365(2) 1.2743(2) 1.000 2 i ? d Uani 0.0139(4)
H28A H 0.6622 0.0699 1.2405 1.000 2 i ? calc Uiso 0.01700
C29A C 0.8872(2) 0.2804(2) 1.5488(2) 1.000 2 i ? d Uani 0.0197(5)
H29D H 0.8578 0.2257 1.5627 1.000 2 i ? calc Uiso 0.03000
H29E H 0.9324 0.3254 1.6104 1.000 2 i ? calc Uiso 0.03000
H29F H 0.9271 0.2571 1.5014 1.000 2 i ? calc Uiso 0.03000
C30A C 0.0809(3) 0.1138(3) 0.5501(2) 1.000 2 i ? d Uani 0.0326(7)
H30D H 0.0921 0.0482 0.5507 1.000 2 i ? calc Uiso 0.04900
H30E H 0.0351 0.1110 0.4858 1.000 2 i ? calc Uiso 0.04900
H30F H 0.0493 0.1449 0.6026 1.000 2 i ? calc Uiso 0.04900
C31A C -0.1268(2) -0.1863(2) 0.6672(2) 1.000 2 i ? d Uani 0.0214(5)
H31D H -0.1119 -0.2412 0.6912 1.000 2 i ? calc Uiso 0.03200
H31E H -0.1625 -0.2099 0.5963 1.000 2 i ? calc Uiso 0.03200
H31F H -0.1706 -0.1472 0.7030 1.000 2 i ? calc Uiso 0.03200
C1L C 0.5537(2) 0.5239(2) 0.1529(2) 1.000 2 i ? d Uani 0.0275(6)
H1L1 H 0.4806 0.5237 0.1531 1.000 2 i ? calc Uiso 0.03300
H1L2 H 0.5736 0.5811 0.1361 1.000 2 i ? calc Uiso 0.03300
Cl1L Cl 0.6320(1) 0.5312(1) 0.2729(1) 1.000 2 i ? d Uani 0.0427(2)
Cl2L Cl 0.5683(1) 0.4175(1) 0.0622(1) 1.000 2 i ? d Uani 0.03797(19)



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
Pt1 C17 . . 1.997(2) no
Pt1 C15 . . 1.997(2) no
Pt1 N3 . . 2.042(2) no
Pt1 N2 . . 2.0484(19) no
N1 C5 . . 1.410(3) no
N1 C6 . . 1.415(3) no
N1 C23 . . 1.455(3) no
N2 C5 . . 1.345(3) no
N2 C1 . . 1.377(3) no
N3 C6 . . 1.344(3) no
N3 C10 . . 1.381(3) no
O1 C11 . . 1.369(3) no
O1 C30 . . 1.428(3) no
O2 C21 . . 1.365(3) no
O2 C31 . . 1.430(3) no
O3 C26 . . 1.366(3) no
O3 C29 . . 1.427(3) no
C1 C2 . . 1.384(3) no
C1 C14 . . 1.459(4) no
C2 C3 . . 1.389(4) no
C2 H2 . . 0.9400 no
C3 C4 . . 1.370(4) no
C3 H3 . . 0.9400 no
C4 C5 . . 1.407(3) no
C4 H4 . . 0.9400 no
C6 C7 . . 1.399(3) no
C7 C8 . . 1.382(3) no
C7 H7 . . 0.9400 no
C8 C9 . . 1.382(4) no
C8 H8 . . 0.9400 no
C9 C10 . . 1.378(3) no
C9 H9 . . 0.9400 no
C10 C18 . . 1.466(3) no
C11 C12 . . 1.389(3) no
C11 C16 . . 1.402(3) no
C12 C13 . . 1.387(4) no
C12 H12 . . 0.9400 no
C13 C14 . . 1.399(4) no
C13 H13 . . 0.9400 no
C14 C15 . . 1.425(3) no
C15 C16 . . 1.394(3) no
C16 H16 . . 0.9400 no
C17 C22 . . 1.388(3) no
C17 C18 . . 1.431(3) no
C18 C19 . . 1.393(3) no
C19 C20 . . 1.398(4) no
C19 H19 . . 0.9400 no
C20 C21 . . 1.396(4) no
C20 H20 . . 0.9400 no
C21 C22 . . 1.406(3) no
C22 H22 . . 0.9400 no
C23 C28 . . 1.380(3) no
C23 C24 . . 1.387(3) no
C24 C25 . . 1.382(4) no
C24 H24 . . 0.9400 no
C25 C26 . . 1.391(4) no
C25 H25 . . 0.9400 no
C26 C27 . . 1.396(4) no
C27 C28 . . 1.390(3) no
C27 H27 . . 0.9400 no
C28 H28 . . 0.9400 no
C29 H29A . . 0.9700 no
C29 H29B . . 0.9700 no
C29 H29C . . 0.9700 no
C30 H30A . . 0.9700 no
C30 H30B . . 0.9700 no
C30 H30C . . 0.9700 no
C31 H31A . . 0.9700 no
C31 H31B . . 0.9700 no
C31 H31C . . 0.9700 no
Pt1A C17A . . 1.993(2) no
Pt1A C15A . . 1.998(2) no
Pt1A N3A . . 2.040(2) no
Pt1A N2A . . 2.0495(19) no
N1A C5A . . 1.407(3) no
N1A C6A . . 1.412(3) no
N1A C23A . . 1.457(3) no
N2A C5A . . 1.342(3) no
N2A C1A . . 1.373(3) no
N3A C6A . . 1.344(3) no
N3A C10A . . 1.376(3) no
O1A C11A . . 1.382(3) no
O1A C30A . . 1.420(4) no
O2A C21A . . 1.369(3) no
O2A C31A . . 1.431(3) no
O3A C26A . . 1.364(3) no
O3A C29A . . 1.425(3) no
C1A C2A . . 1.382(3) no
C1A C18A . . 1.464(3) no
C2A C3A . . 1.389(3) no
C2A H2A . . 0.9400 no
C3A C4A . . 1.369(4) no
C3A H3A . . 0.9400 no
C4A C5A . . 1.415(3) no
C4A H4A . . 0.9400 no
C6A C7A . . 1.401(3) no
C7A C8A . . 1.379(3) no
C7A H7A . . 0.9400 no
C8A C9A . . 1.383(4) no
C8A H8A . . 0.9400 no
C9A C10A . . 1.382(4) no
C9A H9A . . 0.9400 no
C10A C14A . . 1.463(3) no
C11A C12A . . 1.384(4) no
C11A C16A . . 1.393(3) no
C12A C13A . . 1.383(4) no
C12A H12A . . 0.9400 no
C13A C14A . . 1.399(3) no
C13A H13A . . 0.9400 no
C14A C15A . . 1.419(4) no
C15A C16A . . 1.405(3) no
C16A H16A . . 0.9400 no
C17A C22A . . 1.397(3) no
C17A C18A . . 1.421(3) no
C18A C19A . . 1.395(3) no
C19A C20A . . 1.381(3) no
C19A H19A . . 0.9400 no
C20A C21A . . 1.392(3) no
C20A H20A . . 0.9400 no
C21A C22A . . 1.394(3) no
C22A H22A . . 0.9400 no
C23A C28A . . 1.381(3) no
C23A C24A . . 1.387(3) no
C24A C25A . . 1.382(3) no
C24A H24A . . 0.9400 no
C25A C26A . . 1.400(3) no
C25A H25A . . 0.9400 no
C26A C27A . . 1.389(3) no
C27A C28A . . 1.392(3) no
C27A H27A . . 0.9400 no
C28A H28A . . 0.9400 no
C29A H29D . . 0.9700 no
C29A H29E . . 0.9700 no
C29A H29F . . 0.9700 no
C30A H30D . . 0.9700 no
C30A H30E . . 0.9700 no
C30A H30F . . 0.9700 no
C31A H31D . . 0.9700 no
C31A H31E . . 0.9700 no
C31A H31F . . 0.9700 no
C1L Cl2L . . 1.760(3) no
C1L Cl1L . . 1.767(3) no
C1L H1L1 . . 0.9800 no
C1L H1L2 . . 0.9800 no
Pt1 Pt1 . 2_565 6.5719(3) 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
C17 Pt1 C15 . . . 104.18(10) no
C17 Pt1 N3 . . . 82.25(9) no
C15 Pt1 N3 . . . 166.98(9) no
C17 Pt1 N2 . . . 172.20(9) no
C15 Pt1 N2 . . . 82.31(9) no
N3 Pt1 N2 . . . 92.27(8) no
C5 N1 C6 . . . 130.6(2) no
C5 N1 C23 . . . 115.28(19) no
C6 N1 C23 . . . 114.07(19) no
C5 N2 C1 . . . 120.5(2) no
C5 N2 Pt1 . . . 124.69(16) no
C1 N2 Pt1 . . . 113.68(16) no
C6 N3 C10 . . . 120.3(2) no
C6 N3 Pt1 . . . 124.15(16) no
C10 N3 Pt1 . . . 113.16(15) no
C11 O1 C30 . . . 117.3(2) no
C21 O2 C31 . . . 116.32(19) no
C26 O3 C29 . . . 117.5(2) no
N2 C1 C2 . . . 121.0(2) no
N2 C1 C14 . . . 113.2(2) no
C2 C1 C14 . . . 125.8(2) no
C1 C2 C3 . . . 118.2(2) no
C1 C2 H2 . . . 120.90 no
C3 C2 H2 . . . 120.90 no
C4 C3 C2 . . . 120.8(2) no
C4 C3 H3 . . . 119.60 no
C2 C3 H3 . . . 119.60 no
C3 C4 C5 . . . 119.5(3) no
C3 C4 H4 . . . 120.20 no
C5 C4 H4 . . . 120.20 no
N2 C5 C4 . . . 119.9(2) no
N2 C5 N1 . . . 121.2(2) no
C4 C5 N1 . . . 118.9(2) no
N3 C6 C7 . . . 120.5(2) no
N3 C6 N1 . . . 120.6(2) no
C7 C6 N1 . . . 118.8(2) no
C8 C7 C6 . . . 119.0(2) no
C8 C7 H7 . . . 120.50 no
C6 C7 H7 . . . 120.50 no
C9 C8 C7 . . . 120.4(2) no
C9 C8 H8 . . . 119.80 no
C7 C8 H8 . . . 119.80 no
C10 C9 C8 . . . 119.1(2) no
C10 C9 H9 . . . 120.50 no
C8 C9 H9 . . . 120.50 no
C9 C10 N3 . . . 120.6(2) no
C9 C10 C18 . . . 126.7(2) no
N3 C10 C18 . . . 112.8(2) no
O1 C11 C12 . . . 123.9(2) no
O1 C11 C16 . . . 115.4(2) no
C12 C11 C16 . . . 120.7(2) no
C13 C12 C11 . . . 119.0(2) no
C13 C12 H12 . . . 120.50 no
C11 C12 H12 . . . 120.50 no
C12 C13 C14 . . . 120.7(2) no
C12 C13 H13 . . . 119.60 no
C14 C13 H13 . . . 119.60 no
C13 C14 C15 . . . 121.0(2) no
C13 C14 C1 . . . 121.8(2) no
C15 C14 C1 . . . 116.9(2) no
C16 C15 C14 . . . 116.9(2) no
C16 C15 Pt1 . . . 129.95(18) no
C14 C15 Pt1 . . . 112.05(17) no
C15 C16 C11 . . . 121.7(2) no
C15 C16 H16 . . . 119.20 no
C11 C16 H16 . . . 119.20 no
C22 C17 C18 . . . 117.1(2) no
C22 C17 Pt1 . . . 130.91(18) no
C18 C17 Pt1 . . . 111.73(17) no
C19 C18 C17 . . . 120.9(2) no
C19 C18 C10 . . . 122.3(2) no
C17 C18 C10 . . . 116.6(2) no
C18 C19 C20 . . . 120.9(2) no
C18 C19 H19 . . . 119.60 no
C20 C19 H19 . . . 119.60 no
C21 C20 C19 . . . 118.6(2) no
C21 C20 H20 . . . 120.70 no
C19 C20 H20 . . . 120.70 no
O2 C21 C20 . . . 123.9(2) no
O2 C21 C22 . . . 115.5(2) no
C20 C21 C22 . . . 120.6(2) no
C17 C22 C21 . . . 121.7(2) no
C17 C22 H22 . . . 119.10 no
C21 C22 H22 . . . 119.10 no
C28 C23 C24 . . . 120.4(2) no
C28 C23 N1 . . . 121.5(2) no
C24 C23 N1 . . . 118.1(2) no
C25 C24 C23 . . . 119.8(2) no
C25 C24 H24 . . . 120.10 no
C23 C24 H24 . . . 120.10 no
C24 C25 C26 . . . 120.1(2) no
C24 C25 H25 . . . 120.00 no
C26 C25 H25 . . . 120.00 no
O3 C26 C25 . . . 115.5(2) no
O3 C26 C27 . . . 124.3(2) no
C25 C26 C27 . . . 120.2(2) no
C28 C27 C26 . . . 119.1(2) no
C28 C27 H27 . . . 120.40 no
C26 C27 H27 . . . 120.40 no
C23 C28 C27 . . . 120.4(2) no
C23 C28 H28 . . . 119.80 no
C27 C28 H28 . . . 119.80 no
O3 C29 H29A . . . 109.50 no
O3 C29 H29B . . . 109.50 no
H29A C29 H29B . . . 109.50 no
O3 C29 H29C . . . 109.50 no
H29A C29 H29C . . . 109.50 no
H29B C29 H29C . . . 109.50 no
O1 C30 H30A . . . 109.50 no
O1 C30 H30B . . . 109.50 no
H30A C30 H30B . . . 109.50 no
O1 C30 H30C . . . 109.50 no
H30A C30 H30C . . . 109.50 no
H30B C30 H30C . . . 109.50 no
O2 C31 H31A . . . 109.50 no
O2 C31 H31B . . . 109.50 no
H31A C31 H31B . . . 109.50 no
O2 C31 H31C . . . 109.50 no
H31A C31 H31C . . . 109.50 no
H31B C31 H31C . . . 109.50 no
C17A Pt1A C15A . . . 103.49(10) no
C17A Pt1A N3A . . . 170.87(8) no
C15A Pt1A N3A . . . 82.20(9) no
C17A Pt1A N2A . . . 82.36(9) no
C15A Pt1A N2A . . . 172.78(9) no
N3A Pt1A N2A . . . 92.55(8) no
C5A N1A C6A . . . 130.9(2) no
C5A N1A C23A . . . 115.18(19) no
C6A N1A C23A . . . 113.81(19) no
C5A N2A C1A . . . 120.77(19) no
C5A N2A Pt1A . . . 124.90(16) no
C1A N2A Pt1A . . . 113.89(15) no
C6A N3A C10A . . . 120.4(2) no
C6A N3A Pt1A . . . 124.39(16) no
C10A N3A Pt1A . . . 113.74(16) no
C11A O1A C30A . . . 117.3(2) no
C21A O2A C31A . . . 117.7(2) no
C26A O3A C29A . . . 117.65(19) no
N2A C1A C2A . . . 121.2(2) no
N2A C1A C18A . . . 113.7(2) no
C2A C1A C18A . . . 125.1(2) no
C1A C2A C3A . . . 118.2(2) no
C1A C2A H2A . . . 120.90 no
C3A C2A H2A . . . 120.90 no
C4A C3A C2A . . . 120.8(2) no
C4A C3A H3A . . . 119.60 no
C2A C3A H3A . . . 119.60 no
C3A C4A C5A . . . 119.3(2) no
C3A C4A H4A . . . 120.30 no
C5A C4A H4A . . . 120.30 no
N2A C5A N1A . . . 122.2(2) no
N2A C5A C4A . . . 119.6(2) no
N1A C5A C4A . . . 118.2(2) no
N3A C6A C7A . . . 120.2(2) no
N3A C6A N1A . . . 121.4(2) no
C7A C6A N1A . . . 118.4(2) no
C8A C7A C6A . . . 119.1(2) no
C8A C7A H7A . . . 120.40 no
C6A C7A H7A . . . 120.40 no
C7A C8A C9A . . . 120.7(2) no
C7A C8A H8A . . . 119.60 no
C9A C8A H8A . . . 119.60 no
C10A C9A C8A . . . 118.4(2) no
C10A C9A H9A . . . 120.80 no
C8A C9A H9A . . . 120.80 no
N3A C10A C9A . . . 121.0(2) no
N3A C10A C14A . . . 113.6(2) no
C9A C10A C14A . . . 125.4(2) no
O1A C11A C12A . . . 115.3(2) no
O1A C11A C16A . . . 123.4(3) no
C12A C11A C16A . . . 121.3(2) no
C13A C12A C11A . . . 119.2(2) no
C13A C12A H12A . . . 120.40 no
C11A C12A H12A . . . 120.40 no
C12A C13A C14A . . . 120.2(2) no
C12A C13A H13A . . . 119.90 no
C14A C13A H13A . . . 119.90 no
C13A C14A C15A . . . 121.4(2) no
C13A C14A C10A . . . 122.2(2) no
C15A C14A C10A . . . 116.3(2) no
C16A C15A C14A . . . 116.8(2) no
C16A C15A Pt1A . . . 130.56(19) no
C14A C15A Pt1A . . . 112.49(17) no
C11A C16A C15A . . . 121.0(2) no
C11A C16A H16A . . . 119.50 no
C15A C16A H16A . . . 119.50 no
C22A C17A C18A . . . 116.2(2) no
C22A C17A Pt1A . . . 131.19(18) no
C18A C17A Pt1A . . . 112.32(17) no
C19A C18A C17A . . . 120.8(2) no
C19A C18A C1A . . . 122.1(2) no
C17A C18A C1A . . . 117.0(2) no
C20A C19A C18A . . . 121.6(2) no
C20A C19A H19A . . . 119.20 no
C18A C19A H19A . . . 119.20 no
C19A C20A C21A . . . 118.4(2) no
C19A C20A H20A . . . 120.80 no
C21A C20A H20A . . . 120.80 no
O2A C21A C20A . . . 124.2(2) no
O2A C21A C22A . . . 115.4(2) no
C20A C21A C22A . . . 120.4(2) no
C21A C22A C17A . . . 122.4(2) no
C21A C22A H22A . . . 118.80 no
C17A C22A H22A . . . 118.80 no
C28A C23A C24A . . . 120.5(2) no
C28A C23A N1A . . . 121.1(2) no
C24A C23A N1A . . . 118.4(2) no
C25A C24A C23A . . . 120.0(2) no
C25A C24A H24A . . . 120.00 no
C23A C24A H24A . . . 120.00 no
C24A C25A C26A . . . 119.8(2) no
C24A C25A H25A . . . 120.10 no
C26A C25A H25A . . . 120.10 no
O3A C26A C27A . . . 124.8(2) no
O3A C26A C25A . . . 115.2(2) no
C27A C26A C25A . . . 120.0(2) no
C26A C27A C28A . . . 119.7(2) no
C26A C27A H27A . . . 120.20 no
C28A C27A H27A . . . 120.20 no
C23A C28A C27A . . . 120.0(2) no
C23A C28A H28A . . . 120.00 no
C27A C28A H28A . . . 120.00 no
O3A C29A H29D . . . 109.50 no
O3A C29A H29E . . . 109.50 no
H29D C29A H29E . . . 109.50 no
O3A C29A H29F . . . 109.50 no
H29D C29A H29F . . . 109.50 no
H29E C29A H29F . . . 109.50 no
O1A C30A H30D . . . 109.50 no
O1A C30A H30E . . . 109.50 no
H30D C30A H30E . . . 109.50 no
O1A C30A H30F . . . 109.50 no
H30D C30A H30F . . . 109.50 no
H30E C30A H30F . . . 109.50 no
O2A C31A H31D . . . 109.50 no
O2A C31A H31E . . . 109.50 no
H31D C31A H31E . . . 109.50 no
O2A C31A H31F . . . 109.50 no
H31D C31A H31F . . . 109.50 no
H31E C31A H31F . . . 109.50 no
Cl2L C1L Cl1L . . . 110.73(16) no
Cl2L C1L H1L1 . . . 109.50 no
Cl1L C1L H1L1 . . . 109.50 no
Cl2L C1L H1L2 . . . 109.50 no
Cl1L C1L H1L2 . . . 109.50 no
H1L1 C1L H1L2 . . . 108.10 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_Ve32_sadp-1_a
_database_code_depnum_ccdc_archive 'CCDC 2162604'
loop_
_audit_author_name
_audit_author_address
'Jutta Koesters'
;WWU Muenster
Germany
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H52 Cl2 N6 O6 Pd2'
_chemical_formula_weight         1272.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.3761(6)
_cell_length_b                   14.5201(7)
_cell_length_c                   14.6042(7)
_cell_angle_alpha                107.6190(10)
_cell_angle_beta                 104.4560(10)
_cell_angle_gamma                92.1000(10)
_cell_volume                     2598.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9779
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      33.08

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             1292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.858
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5466
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   MoK\a
_diffrn_measurement_device_type  'Photon 100 CMOS-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27737
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             13047
_reflns_number_gt                11966
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.2-0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+2.3506P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13047
_refine_ls_number_parameters     718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.67189(2) 0.40641(2) 0.57659(2) 0.01077(3) Uani 1 1 d . . . . .
N1 N 0.48187(11) 0.35254(10) 0.36514(10) 0.0127(3) Uani 1 1 d . . . . .
N2 N 0.65695(11) 0.43089(10) 0.44283(10) 0.0123(3) Uani 1 1 d . . . . .
N3 N 0.52204(11) 0.33987(10) 0.53016(10) 0.0128(3) Uani 1 1 d . . . . .
O1 O 0.82253(12) 0.33157(11) 0.93414(10) 0.0277(3) Uani 1 1 d . . . . .
O2 O 1.03318(10) 0.62898(10) 0.81595(9) 0.0226(3) Uani 1 1 d . . . . .
O3 O 0.19489(10) 0.17162(9) -0.00580(9) 0.0182(2) Uani 1 1 d . . . . .
C1 C 0.74650(13) 0.47622(12) 0.43829(12) 0.0138(3) Uani 1 1 d . . . . .
C2 C 0.75555(13) 0.48730(13) 0.34976(13) 0.0178(3) Uani 1 1 d . . . . .
H2 H 0.8174 0.5195 0.3471 0.021 Uiso 1 1 calc R U . . .
C3 C 0.67223(14) 0.45034(13) 0.26476(13) 0.0185(3) Uani 1 1 d . . . . .
H3 H 0.6771 0.4573 0.2033 0.022 Uiso 1 1 calc R U . . .
C4 C 0.58277(13) 0.40383(13) 0.26890(12) 0.0167(3) Uani 1 1 d . . . . .
H4 H 0.5266 0.3772 0.2104 0.020 Uiso 1 1 calc R U . . .
C5 C 0.57548(13) 0.39623(12) 0.36114(12) 0.0130(3) Uani 1 1 d . . . . .
C6 C 0.45153(13) 0.33868(11) 0.44635(12) 0.0132(3) Uani 1 1 d . . . . .
C7 C 0.34465(13) 0.32074(12) 0.43630(13) 0.0162(3) Uani 1 1 d . . . . .
H7 H 0.2944 0.3224 0.3781 0.019 Uiso 1 1 calc R U . . .
C8 C 0.31389(14) 0.30067(13) 0.51268(13) 0.0184(3) Uani 1 1 d . . . . .
H8 H 0.2419 0.2892 0.5072 0.022 Uiso 1 1 calc R U . . .
C9 C 0.38726(15) 0.29712(13) 0.59711(13) 0.0189(3) Uani 1 1 d . . . . .
H9 H 0.3665 0.2806 0.6484 0.023 Uiso 1 1 calc R U . . .
C10 C 0.49138(14) 0.31829(12) 0.60489(12) 0.0150(3) Uani 1 1 d . . . . .
C11 C 0.74461(15) 0.33001(13) 0.85172(13) 0.0199(3) Uani 1 1 d . . . . .
C12 C 0.64756(16) 0.28582(13) 0.84410(13) 0.0223(4) Uani 1 1 d . . . . .
H12 H 0.6384 0.2588 0.8935 0.027 Uiso 1 1 calc R U . . .
C13 C 0.56475(15) 0.28163(13) 0.76412(13) 0.0198(3) Uani 1 1 d . . . . .
H13 H 0.4983 0.2513 0.7583 0.024 Uiso 1 1 calc R U . . .
C14 C 0.57818(14) 0.32203(12) 0.69110(12) 0.0152(3) Uani 1 1 d . . . . .
C15 C 0.67647(14) 0.36583(12) 0.69696(12) 0.0143(3) Uani 1 1 d . . . . .
C16 C 0.75973(14) 0.36855(12) 0.77856(12) 0.0170(3) Uani 1 1 d . . . . .
H16 H 0.8271 0.3969 0.7842 0.020 Uiso 1 1 calc R U . . .
C17 C 0.80796(13) 0.48922(12) 0.61651(12) 0.0135(3) Uani 1 1 d . . . . .
C18 C 0.82732(13) 0.51235(12) 0.53421(12) 0.0142(3) Uani 1 1 d . . . . .
C19 C 0.91695(14) 0.57176(13) 0.54612(13) 0.0186(3) Uani 1 1 d . . . . .
H19 H 0.9288 0.5853 0.4897 0.022 Uiso 1 1 calc R U . . .
C20 C 0.98933(14) 0.61165(13) 0.63857(13) 0.0194(3) Uani 1 1 d . . . . .
H20 H 1.0509 0.6510 0.6457 0.023 Uiso 1 1 calc R U . . .
C21 C 0.96948(13) 0.59253(13) 0.72050(13) 0.0168(3) Uani 1 1 d . . . . .
C22 C 0.88027(13) 0.53242(12) 0.70899(12) 0.0150(3) Uani 1 1 d . . . . .
H22 H 0.8684 0.5205 0.7661 0.018 Uiso 1 1 calc R U . . .
C23 C 0.40521(12) 0.30890(12) 0.26881(12) 0.0130(3) Uani 1 1 d . . . . .
C24 C 0.33685(13) 0.36412(12) 0.22700(12) 0.0142(3) Uani 1 1 d . . . . .
H24 H 0.3391 0.4315 0.2613 0.017 Uiso 1 1 calc R U . . .
C25 C 0.26466(13) 0.32049(12) 0.13430(12) 0.0146(3) Uani 1 1 d . . . . .
H25 H 0.2171 0.3578 0.1056 0.018 Uiso 1 1 calc R U . . .
C26 C 0.26283(13) 0.22202(12) 0.08425(12) 0.0143(3) Uani 1 1 d . . . . .
C27 C 0.33251(13) 0.16688(12) 0.12635(12) 0.0153(3) Uani 1 1 d . . . . .
H27 H 0.3318 0.0999 0.0914 0.018 Uiso 1 1 calc R U . . .
C28 C 0.40266(13) 0.21030(12) 0.21935(12) 0.0143(3) Uani 1 1 d . . . . .
H28 H 0.4488 0.1727 0.2491 0.017 Uiso 1 1 calc R U . . .
C29 C 0.11311(14) 0.22095(14) -0.04589(13) 0.0208(4) Uani 1 1 d . . . . .
H29A H 0.0739 0.2456 0.0030 0.031 Uiso 1 1 calc R U . . .
H29B H 0.0665 0.1756 -0.1073 0.031 Uiso 1 1 calc R U . . .
H29C H 0.1429 0.2755 -0.0609 0.031 Uiso 1 1 calc R U . . .
C30 C 0.91912(17) 0.38713(19) 0.95177(16) 0.0345(5) Uani 1 1 d . . . . .
H30A H 0.9522 0.3564 0.8993 0.052 Uiso 1 1 calc R U . . .
H30B H 0.9646 0.3901 1.0169 0.052 Uiso 1 1 calc R U . . .
H30C H 0.9072 0.4532 0.9513 0.052 Uiso 1 1 calc R U . . .
C31 C 1.12711(14) 0.68852(14) 0.83170(14) 0.0235(4) Uani 1 1 d . . . . .
H31A H 1.1711 0.6506 0.7936 0.035 Uiso 1 1 calc R U . . .
H31B H 1.1642 0.7112 0.9030 0.035 Uiso 1 1 calc R U . . .
H31C H 1.1106 0.7447 0.8093 0.035 Uiso 1 1 calc R U . . .
Pd1A Pd 0.22243(2) 0.12250(2) 0.66307(2) 0.01235(3) Uani 1 1 d . . . . .
N1A N 0.08595(11) 0.08531(11) 0.42878(11) 0.0166(3) Uani 1 1 d . . . . .
N2A N 0.19518(11) 0.00808(10) 0.53226(11) 0.0152(3) Uani 1 1 d . . . . .
N3A N 0.11877(11) 0.19743(10) 0.59470(10) 0.0137(3) Uani 1 1 d . . . . .
O1A O 0.41915(10) 0.39747(9) 1.01775(9) 0.0181(2) Uani 1 1 d . . . . .
O2A O 0.38042(11) -0.04394(10) 0.94594(10) 0.0231(3) Uani 1 1 d . . . . .
O3A O -0.04083(11) 0.11020(10) 0.04325(10) 0.0237(3) Uani 1 1 d . . . . .
C1A C 0.25176(13) -0.06632(12) 0.54350(13) 0.0168(3) Uani 1 1 d . . . . .
C2A C 0.26528(15) -0.13782(13) 0.46133(14) 0.0211(4) Uani 1 1 d . . . . .
H2A H 0.3055 -0.1888 0.4694 0.025 Uiso 1 1 calc R U . . .
C3A C 0.21871(16) -0.13314(14) 0.36717(14) 0.0240(4) Uani 1 1 d . . . . .
H3A H 0.2278 -0.1811 0.3099 0.029 Uiso 1 1 calc R U . . .
C4A C 0.15945(15) -0.05992(14) 0.35547(14) 0.0225(4) Uani 1 1 d . . . . .
H4A H 0.1268 -0.0575 0.2907 0.027 Uiso 1 1 calc R U . . .
C5A C 0.14787(13) 0.01146(12) 0.44120(13) 0.0165(3) Uani 1 1 d . . . . .
C6A C 0.05702(13) 0.16102(12) 0.50108(13) 0.0150(3) Uani 1 1 d . . . . .
C7A C -0.03497(14) 0.20068(13) 0.47142(13) 0.0182(3) Uani 1 1 d . . . . .
H7A H -0.0789 0.1746 0.4052 0.022 Uiso 1 1 calc R U . . .
C8A C -0.06055(14) 0.27824(13) 0.54006(14) 0.0187(3) Uani 1 1 d . . . . .
H8A H -0.1235 0.3046 0.5215 0.022 Uiso 1 1 calc R U . . .
C9A C 0.00530(14) 0.31793(13) 0.63603(13) 0.0174(3) Uani 1 1 d . . . . .
H9A H -0.0108 0.3727 0.6827 0.021 Uiso 1 1 calc R U . . .
C10A C 0.09489(13) 0.27612(12) 0.66232(12) 0.0144(3) Uani 1 1 d . . . . .
C11A C 0.33435(13) 0.37184(12) 0.93555(12) 0.0157(3) Uani 1 1 d . . . . .
C12A C 0.25868(14) 0.43302(12) 0.91808(13) 0.0170(3) Uani 1 1 d . . . . .
H12A H 0.2619 0.4954 0.9653 0.020 Uiso 1 1 calc R U . . .
C13A C 0.17810(14) 0.40034(12) 0.82962(13) 0.0163(3) Uani 1 1 d . . . . .
H13A H 0.1260 0.4410 0.8167 0.020 Uiso 1 1 calc R U . . .
C14A C 0.17310(13) 0.30895(12) 0.76002(12) 0.0143(3) Uani 1 1 d . . . . .
C15A C 0.24803(13) 0.24472(12) 0.77909(12) 0.0146(3) Uani 1 1 d . . . . .
C16A C 0.32779(13) 0.27848(12) 0.86752(13) 0.0158(3) Uani 1 1 d . . . . .
H16A H 0.3789 0.2374 0.8821 0.019 Uiso 1 1 calc R U . . .
C17A C 0.29400(13) 0.02738(12) 0.72296(13) 0.0161(3) Uani 1 1 d . . . . .
C18A C 0.29326(13) -0.06233(12) 0.64783(13) 0.0167(3) Uani 1 1 d . . . . .
C19A C 0.32284(14) -0.14480(13) 0.67267(14) 0.0203(3) Uani 1 1 d . . . . .
H19A H 0.3225 -0.2036 0.6213 0.024 Uiso 1 1 calc R U . . .
C20A C 0.35279(14) -0.14155(13) 0.77190(14) 0.0211(4) Uani 1 1 d . . . . .
H20A H 0.3717 -0.1980 0.7887 0.025 Uiso 1 1 calc R U . . .
C21A C 0.35472(14) -0.05426(13) 0.84628(13) 0.0189(3) Uani 1 1 d . . . . .
C22A C 0.32602(13) 0.02891(13) 0.82177(13) 0.0177(3) Uani 1 1 d . . . . .
H22A H 0.3285 0.0878 0.8738 0.021 Uiso 1 1 calc R U . . .
C23A C 0.04937(13) 0.08810(12) 0.32722(12) 0.0163(3) Uani 1 1 d . . . . .
C24A C 0.11024(14) 0.14501(13) 0.29554(13) 0.0198(3) Uani 1 1 d . . . . .
H24A H 0.1744 0.1800 0.3396 0.024 Uiso 1 1 calc R U . . .
C25A C 0.07785(14) 0.15091(14) 0.20036(14) 0.0217(4) Uani 1 1 d . . . . .
H25A H 0.1192 0.1905 0.1791 0.026 Uiso 1 1 calc R U . . .
C26A C -0.01594(14) 0.09861(13) 0.13519(13) 0.0185(3) Uani 1 1 d . . . . .
C27A C -0.07619(13) 0.04013(13) 0.16604(13) 0.0185(3) Uani 1 1 d . . . . .
H27A H -0.1394 0.0037 0.1215 0.022 Uiso 1 1 calc R U . . .
C28A C -0.04319(14) 0.03528(13) 0.26263(13) 0.0184(3) Uani 1 1 d . . . . .
H28A H -0.0842 -0.0043 0.2842 0.022 Uiso 1 1 calc R U . . .
C29A C -0.13918(15) 0.06242(16) -0.02415(14) 0.0269(4) Uani 1 1 d . . . . .
H29D H -0.1406 -0.0081 -0.0383 0.040 Uiso 1 1 calc R U . . .
H29E H -0.1491 0.0776 -0.0866 0.040 Uiso 1 1 calc R U . . .
H29F H -0.1951 0.0851 0.0063 0.040 Uiso 1 1 calc R U . . .
C30A C 0.43177(15) 0.49533(13) 1.08369(13) 0.0199(3) Uani 1 1 d . . . . .
H30D H 0.4290 0.5406 1.0453 0.030 Uiso 1 1 calc R U . . .
H30E H 0.4991 0.5087 1.1341 0.030 Uiso 1 1 calc R U . . .
H30F H 0.3758 0.5038 1.1168 0.030 Uiso 1 1 calc R U . . .
C31A C 0.41791(17) -0.12453(15) 0.97438(16) 0.0269(4) Uani 1 1 d . . . . .
H31D H 0.3623 -0.1792 0.9477 0.040 Uiso 1 1 calc R U . . .
H31E H 0.4402 -0.1060 1.0474 0.040 Uiso 1 1 calc R U . . .
H31F H 0.4770 -0.1438 0.9476 0.040 Uiso 1 1 calc R U . . .
C1L C 0.44612(16) 0.97709(14) 0.34632(15) 0.0264(4) Uani 1 1 d . . . . .
H1L1 H 0.4274 0.9191 0.3635 0.032 Uiso 1 1 calc R U . . .
H1L2 H 0.5196 0.9779 0.3444 0.032 Uiso 1 1 calc R U . . .
Cl1L Cl 0.36559(6) 0.96972(4) 0.22769(4) 0.04068(14) Uani 1 1 d . . . . .
Cl2L Cl 0.43208(5) 1.08327(4) 0.43843(4) 0.03555(12) 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 C17 1.9960(17) . ?
Pd1 C15 2.0043(16) . ?
Pd1 N3 2.0480(14) . ?
Pd1 N2 2.0526(13) . ?
N1 C5 1.405(2) . ?
N1 C6 1.411(2) . ?
N1 C23 1.458(2) . ?
N2 C5 1.346(2) . ?
N2 C1 1.371(2) . ?
N3 C6 1.341(2) . ?
N3 C10 1.370(2) . ?
O1 C11 1.375(2) . ?
O1 C30 1.421(3) . ?
O2 C21 1.370(2) . ?
O2 C31 1.426(2) . ?
O3 C26 1.3649(19) . ?
O3 C29 1.430(2) . ?
C1 C2 1.384(2) . ?
C1 C18 1.471(2) . ?
C2 C3 1.390(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(2) . ?
C4 H4 0.9500 . ?
C6 C7 1.406(2) . ?
C7 C8 1.384(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(2) . ?
C9 H9 0.9500 . ?
C10 C14 1.470(2) . ?
C11 C12 1.390(3) . ?
C11 C16 1.399(2) . ?
C12 C13 1.379(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(2) . ?
C15 C16 1.403(2) . ?
C16 H16 0.9500 . ?
C17 C22 1.394(2) . ?
C17 C18 1.421(2) . ?
C18 C19 1.393(2) . ?
C19 C20 1.389(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(2) . ?
C23 C28 1.390(2) . ?
C24 C25 1.396(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(2) . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Pd1A C15A 1.9957(16) . ?
Pd1A C17A 2.0000(17) . ?
Pd1A N3A 2.0445(14) . ?
Pd1A N2A 2.0565(14) . ?
N1A C5A 1.406(2) . ?
N1A C6A 1.416(2) . ?
N1A C23A 1.455(2) . ?
N2A C5A 1.339(2) . ?
N2A C1A 1.368(2) . ?
N3A C6A 1.341(2) . ?
N3A C10A 1.373(2) . ?
O1A C11A 1.373(2) . ?
O1A C30A 1.431(2) . ?
O2A C21A 1.369(2) . ?
O2A C31A 1.423(2) . ?
O3A C26A 1.364(2) . ?
O3A C29A 1.433(2) . ?
C1A C2A 1.385(2) . ?
C1A C18A 1.468(2) . ?
C2A C3A 1.384(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.375(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.410(2) . ?
C4A H4A 0.9500 . ?
C6A C7A 1.404(2) . ?
C7A C8A 1.381(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.389(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.385(2) . ?
C9A H9A 0.9500 . ?
C10A C14A 1.471(2) . ?
C11A C12A 1.397(2) . ?
C11A C16A 1.402(2) . ?
C12A C13A 1.397(2) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.393(2) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.428(2) . ?
C15A C16A 1.392(2) . ?
C16A H16A 0.9500 . ?
C17A C22A 1.392(2) . ?
C17A C18A 1.424(2) . ?
C18A C19A 1.396(2) . ?
C19A C20A 1.389(3) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.392(3) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.400(2) . ?
C22A H22A 0.9500 . ?
C23A C28A 1.386(2) . ?
C23A C24A 1.389(2) . ?
C24A C25A 1.379(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.397(2) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.392(2) . ?
C27A C28A 1.393(2) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C1L Cl2L 1.765(2) . ?
C1L Cl1L 1.767(2) . ?
C1L H1L1 0.9900 . ?
C1L H1L2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 Pd1 C15 102.70(7) . . ?
C17 Pd1 N3 170.84(6) . . ?
C15 Pd1 N3 83.05(6) . . ?
C17 Pd1 N2 83.34(6) . . ?
C15 Pd1 N2 172.73(6) . . ?
N3 Pd1 N2 91.49(5) . . ?
C5 N1 C6 130.76(14) . . ?
C5 N1 C23 115.05(13) . . ?
C6 N1 C23 114.07(13) . . ?
C5 N2 C1 120.72(14) . . ?
C5 N2 Pd1 125.90(11) . . ?
C1 N2 Pd1 112.79(10) . . ?
C6 N3 C10 120.53(14) . . ?
C6 N3 Pd1 124.84(11) . . ?
C10 N3 Pd1 112.60(11) . . ?
C11 O1 C30 117.17(15) . . ?
C21 O2 C31 117.74(14) . . ?
C26 O3 C29 117.40(14) . . ?
N2 C1 C2 120.95(15) . . ?
N2 C1 C18 114.26(14) . . ?
C2 C1 C18 124.77(15) . . ?
C1 C2 C3 118.60(16) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 120.53(16) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.18(15) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N2 C5 N1 121.51(14) . . ?
N2 C5 C4 119.97(15) . . ?
N1 C5 C4 118.52(14) . . ?
N3 C6 C7 120.38(15) . . ?
N3 C6 N1 121.41(14) . . ?
C7 C6 N1 118.19(15) . . ?
C8 C7 C6 118.85(16) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 120.55(16) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 118.40(16) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N3 C10 C9 121.16(16) . . ?
N3 C10 C14 113.69(15) . . ?
C9 C10 C14 125.15(15) . . ?
O1 C11 C12 115.48(16) . . ?
O1 C11 C16 123.56(18) . . ?
C12 C11 C16 120.96(17) . . ?
C13 C12 C11 119.36(16) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.35(17) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 120.98(16) . . ?
C13 C14 C10 121.51(16) . . ?
C15 C14 C10 117.49(14) . . ?
C16 C15 C14 117.64(15) . . ?
C16 C15 Pd1 131.10(13) . . ?
C14 C15 Pd1 111.11(12) . . ?
C11 C16 C15 120.68(17) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C22 C17 C18 116.58(15) . . ?
C22 C17 Pd1 131.97(13) . . ?
C18 C17 Pd1 111.25(12) . . ?
C19 C18 C17 120.78(15) . . ?
C19 C18 C1 121.66(15) . . ?
C17 C18 C1 117.45(15) . . ?
C20 C19 C18 121.46(16) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 118.36(16) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
O2 C21 C20 124.25(16) . . ?
O2 C21 C22 115.27(15) . . ?
C20 C21 C22 120.48(16) . . ?
C17 C22 C21 122.26(15) . . ?
C17 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C24 C23 C28 120.63(15) . . ?
C24 C23 N1 121.11(14) . . ?
C28 C23 N1 118.25(14) . . ?
C23 C24 C25 119.86(15) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 119.53(15) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
O3 C26 C25 124.55(15) . . ?
O3 C26 C27 115.06(15) . . ?
C25 C26 C27 120.38(15) . . ?
C28 C27 C26 119.75(15) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 119.82(15) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15A Pd1A C17A 103.43(7) . . ?
C15A Pd1A N3A 83.09(6) . . ?
C17A Pd1A N3A 166.51(6) . . ?
C15A Pd1A N2A 172.57(6) . . ?
C17A Pd1A N2A 83.13(6) . . ?
N3A Pd1A N2A 91.22(6) . . ?
C5A N1A C6A 129.81(15) . . ?
C5A N1A C23A 115.89(14) . . ?
C6A N1A C23A 114.23(14) . . ?
C5A N2A C1A 120.75(15) . . ?
C5A N2A Pd1A 125.23(12) . . ?
C1A N2A Pd1A 112.37(11) . . ?
C6A N3A C10A 120.59(15) . . ?
C6A N3A Pd1A 124.50(11) . . ?
C10A N3A Pd1A 112.03(11) . . ?
C11A O1A C30A 116.18(14) . . ?
C21A O2A C31A 117.26(15) . . ?
C26A O3A C29A 117.03(15) . . ?
N2A C1A C2A 121.00(17) . . ?
N2A C1A C18A 113.87(15) . . ?
C2A C1A C18A 125.13(16) . . ?
C3A C2A C1A 118.36(17) . . ?
C3A C2A H2A 120.8 . . ?
C1A C2A H2A 120.8 . . ?
C4A C3A C2A 120.79(17) . . ?
C4A C3A H3A 119.6 . . ?
C2A C3A H3A 119.6 . . ?
C3A C4A C5A 118.95(18) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
N2A C5A N1A 121.20(15) . . ?
N2A C5A C4A 120.09(16) . . ?
N1A C5A C4A 118.71(16) . . ?
N3A C6A C7A 120.58(15) . . ?
N3A C6A N1A 120.71(15) . . ?
C7A C6A N1A 118.62(15) . . ?
C8A C7A C6A 118.92(16) . . ?
C8A C7A H7A 120.5 . . ?
C6A C7A H7A 120.5 . . ?
C7A C8A C9A 120.39(16) . . ?
C7A C8A H8A 119.8 . . ?
C9A C8A H8A 119.8 . . ?
C10A C9A C8A 118.75(16) . . ?
C10A C9A H9A 120.6 . . ?
C8A C9A H9A 120.6 . . ?
N3A C10A C9A 120.71(16) . . ?
N3A C10A C14A 113.39(14) . . ?
C9A C10A C14A 125.89(15) . . ?
O1A C11A C12A 123.73(15) . . ?
O1A C11A C16A 115.45(15) . . ?
C12A C11A C16A 120.82(16) . . ?
C13A C12A C11A 118.52(15) . . ?
C13A C12A H12A 120.7 . . ?
C11A C12A H12A 120.7 . . ?
C14A C13A C12A 120.95(16) . . ?
C14A C13A H13A 119.5 . . ?
C12A C13A H13A 119.5 . . ?
C13A C14A C15A 120.77(16) . . ?
C13A C14A C10A 122.18(15) . . ?
C15A C14A C10A 116.97(14) . . ?
C16A C15A C14A 117.46(15) . . ?
C16A C15A Pd1A 131.52(13) . . ?
C14A C15A Pd1A 110.81(12) . . ?
C15A C16A C11A 121.40(16) . . ?
C15A C16A H16A 119.3 . . ?
C11A C16A H16A 119.3 . . ?
C22A C17A C18A 116.96(16) . . ?
C22A C17A Pd1A 130.87(13) . . ?
C18A C17A Pd1A 111.10(12) . . ?
C19A C18A C17A 121.23(16) . . ?
C19A C18A C1A 121.54(16) . . ?
C17A C18A C1A 117.04(15) . . ?
C20A C19A C18A 120.54(16) . . ?
C20A C19A H19A 119.7 . . ?
C18A C19A H19A 119.7 . . ?
C19A C20A C21A 118.95(17) . . ?
C19A C20A H20A 120.5 . . ?
C21A C20A H20A 120.5 . . ?
O2A C21A C20A 123.57(16) . . ?
O2A C21A C22A 115.68(16) . . ?
C20A C21A C22A 120.71(17) . . ?
C17A C22A C21A 121.59(16) . . ?
C17A C22A H22A 119.2 . . ?
C21A C22A H22A 119.2 . . ?
C28A C23A C24A 120.18(16) . . ?
C28A C23A N1A 121.57(16) . . ?
C24A C23A N1A 118.25(15) . . ?
C25A C24A C23A 120.21(16) . . ?
C25A C24A H24A 119.9 . . ?
C23A C24A H24A 119.9 . . ?
C24A C25A C26A 119.89(16) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 120.1 . . ?
O3A C26A C27A 124.89(16) . . ?
O3A C26A C25A 115.04(16) . . ?
C27A C26A C25A 120.07(16) . . ?
C26A C27A C28A 119.59(16) . . ?
C26A C27A H27A 120.2 . . ?
C28A C27A H27A 120.2 . . ?
C23A C28A C27A 120.05(16) . . ?
C23A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
O3A C29A H29D 109.5 . . ?
O3A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
O3A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
O1A C30A H30D 109.5 . . ?
O1A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
O1A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
O2A C31A H31D 109.5 . . ?
O2A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
O2A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
Cl2L C1L Cl1L 110.67(11) . . ?
Cl2L C1L H1L1 109.5 . . ?
Cl1L C1L H1L1 109.5 . . ?
Cl2L C1L H1L2 109.5 . . ?
Cl1L C1L H1L2 109.5 . . ?
H1L1 C1L H1L2 108.1 . . ?

_refine_diff_density_max         0.676
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.082



