#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:08:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178886 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/15/4111575.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4111575
loop_
_publ_author_name
'Shohei Tashiro'
'Masahide Tominaga'
'Masaki Kawano'
'Bruno Therrien'
'Tomoji Ozeki'
'Makoto Fujita'
_publ_contact_author             'Makoto Fujita'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Sequence-Selective Recognition of Peptides within the Single Binding
 Pocket of a Self-Assembled Coordination Cage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4546
_journal_page_last               4547
_journal_paper_doi               10.1021/ja044782y
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C135 H174 N52.88 O53.75 Pd6'
_chemical_formula_weight         4035.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   70.377(14)
_cell_length_b                   17.181(3)
_cell_length_c                   42.159(8)
_cell_measurement_reflns_used    1450
_cell_measurement_temperature    15(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      2
_cell_volume                     50217(17)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      15(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         KEK
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68900
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.1104
_diffrn_reflns_limit_h_max       86
_diffrn_reflns_limit_h_min       -87
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            142086
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_description       block
_exptl_crystal_F_000             16481
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2114
_refine_ls_number_reflns         47250
_refine_ls_number_restraints     1625
_refine_ls_restrained_S_all      1.362
_refine_ls_R_factor_all          0.2242
_refine_ls_R_factor_gt           0.1518
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4191
_refine_ls_wR_factor_ref         0.4521
_reflns_number_gt                21880
_reflns_number_total             47250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044782ysi20040830_051108.cif
_cod_data_source_block           tashiro1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4111575
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.0101(3) 0.6551(13) 0.4015(5) 0.1425(17) Uani 1 1 d U
H1A H 0.0011 0.6983 0.4001 0.171 Uiso 1 1 calc R
H1B H 0.0030 0.6093 0.3928 0.171 Uiso 1 1 calc R
C2 C 0.0264(3) 0.6740(13) 0.3808(5) 0.1425(17) Uani 1 1 d U
H2A H 0.0208 0.6804 0.3583 0.171 Uiso 1 1 calc R
H2B H 0.0332 0.7214 0.3884 0.171 Uiso 1 1 calc R
C3 C 0.1192(3) -0.2155(13) 0.3393(5) 0.1425(17) Uani 1 1 d U
H3A H 0.1194 -0.2662 0.3292 0.171 Uiso 1 1 calc R
H3B H 0.1063 -0.1944 0.3332 0.171 Uiso 1 1 calc R
C4 C 0.1312(3) -0.1705(13) 0.3282(5) 0.1425(17) Uani 1 1 d U
H4A H 0.1289 -0.1710 0.3048 0.171 Uiso 1 1 calc R
H4B H 0.1444 -0.1864 0.3360 0.171 Uiso 1 1 calc R
C5 C 0.2364(3) -0.1719(13) 0.7375(5) 0.1425(17) Uani 1 1 d U
H5A H 0.2408 -0.1708 0.7606 0.171 Uiso 1 1 calc R
H5B H 0.2477 -0.1802 0.7275 0.171 Uiso 1 1 calc R
C6 C 0.2252(3) -0.2325(13) 0.7312(5) 0.1425(17) Uani 1 1 d U
H6A H 0.2196 -0.2435 0.7501 0.171 Uiso 1 1 calc R
H6B H 0.2334 -0.2766 0.7281 0.171 Uiso 1 1 calc R
C7 C 0.1226(3) 0.6619(13) 0.7916(5) 0.1425(17) Uani 1 1 d U
H7A H 0.1208 0.7177 0.7893 0.171 Uiso 1 1 calc R
H7B H 0.1181 0.6473 0.8113 0.171 Uiso 1 1 calc R
C8 C 0.1393(3) 0.6504(13) 0.7960(5) 0.1425(17) Uani 1 1 d U
H8A H 0.1429 0.6354 0.8184 0.171 Uiso 1 1 calc R
H8B H 0.1453 0.7006 0.7939 0.171 Uiso 1 1 calc R
C9 C -0.0200(3) -0.0452(13) 0.6142(5) 0.1425(17) Uani 1 1 d U
H9A H -0.0279 -0.0426 0.6309 0.171 Uiso 1 1 calc R
H9B H -0.0285 -0.0404 0.5936 0.171 Uiso 1 1 calc R
C10 C -0.0109(3) -0.1198(12) 0.6156(5) 0.1425(17) Uani 1 1 d U
H10A H -0.0196 -0.1553 0.6023 0.171 Uiso 1 1 calc R
H10B H -0.0096 -0.1384 0.6376 0.171 Uiso 1 1 calc R
C11 C 0.2664(3) 0.5510(13) 0.5084(5) 0.1425(17) Uani 1 1 d U
H11A H 0.2686 0.6058 0.5134 0.171 Uiso 1 1 calc R
H11B H 0.2790 0.5262 0.5114 0.171 Uiso 1 1 calc R
C12 C 0.2585(3) 0.5451(13) 0.4772(5) 0.1425(17) Uani 1 1 d U
H12A H 0.2662 0.5079 0.4676 0.171 Uiso 1 1 calc R
H12B H 0.2602 0.5951 0.4674 0.171 Uiso 1 1 calc R
C13 C 0.00357(16) 0.5966(9) 0.4486(4) 0.096(4) Uani 1 1 d U
H13A H 0.0065 0.5967 0.4717 0.144 Uiso 1 1 calc R
H13B H 0.0033 0.5439 0.4409 0.144 Uiso 1 1 calc R
H13C H -0.0088 0.6203 0.4416 0.144 Uiso 1 1 calc R
C14 C 0.02390(19) 0.7106(7) 0.4518(3) 0.081(3) Uani 1 1 d U
H14A H 0.0127 0.7423 0.4517 0.122 Uiso 1 1 calc R
H14B H 0.0330 0.7380 0.4415 0.122 Uiso 1 1 calc R
H14C H 0.0296 0.6992 0.4737 0.122 Uiso 1 1 calc R
C15 C 0.0330(2) 0.5342(10) 0.3643(3) 0.111(4) Uani 1 1 d U
H15A H 0.0432 0.4962 0.3665 0.167 Uiso 1 1 calc R
H15B H 0.0297 0.5497 0.3422 0.167 Uiso 1 1 calc R
H15C H 0.0219 0.5121 0.3713 0.167 Uiso 1 1 calc R
C16 C 0.0584(2) 0.6414(10) 0.3756(4) 0.114(5) Uani 1 1 d U
H16A H 0.0551 0.6693 0.3557 0.171 Uiso 1 1 calc R
H16B H 0.0673 0.6005 0.3730 0.171 Uiso 1 1 calc R
H16C H 0.0643 0.6764 0.3922 0.171 Uiso 1 1 calc R
C17 C 0.1077(4) -0.2639(11) 0.3917(6) 0.184(10) Uani 1 1 d U
H17A H 0.0963 -0.2349 0.3837 0.276 Uiso 1 1 calc R
H17B H 0.1098 -0.2649 0.4148 0.276 Uiso 1 1 calc R
H17C H 0.1063 -0.3162 0.3836 0.276 Uiso 1 1 calc R
C18 C 0.1432(4) -0.2562(14) 0.3925(7) 0.213(11) Uani 1 1 d U
H18A H 0.1437 -0.2791 0.4134 0.320 Uiso 1 1 calc R
H18B H 0.1522 -0.2140 0.3939 0.320 Uiso 1 1 calc R
H18C H 0.1464 -0.2948 0.3778 0.320 Uiso 1 1 calc R
C19 C 0.1452(3) -0.0397(13) 0.3370(5) 0.156(6) Uani 1 1 d U
H19A H 0.1486 -0.0466 0.3161 0.233 Uiso 1 1 calc R
H19B H 0.1560 -0.0532 0.3533 0.233 Uiso 1 1 calc R
H19C H 0.1417 0.0136 0.3397 0.233 Uiso 1 1 calc R
C20 C 0.1095(3) -0.0539(14) 0.3253(5) 0.163(7) Uani 1 1 d U
H20A H 0.0987 -0.0890 0.3241 0.244 Uiso 1 1 calc R
H20B H 0.1107 -0.0371 0.3040 0.244 Uiso 1 1 calc R
H20C H 0.1073 -0.0096 0.3381 0.244 Uiso 1 1 calc R
C21 C 0.2452(3) -0.0643(16) 0.7148(6) 0.191(9) Uani 1 1 d U
H21A H 0.2515 -0.1018 0.7033 0.287 Uiso 1 1 calc R
H21B H 0.2544 -0.0417 0.7317 0.287 Uiso 1 1 calc R
H21C H 0.2396 -0.0242 0.7003 0.287 Uiso 1 1 calc R
C22 C 0.2238(4) -0.0535(14) 0.7574(5) 0.178(9) Uani 1 1 d U
H22A H 0.2335 -0.0589 0.7763 0.268 Uiso 1 1 calc R
H22B H 0.2116 -0.0715 0.7619 0.268 Uiso 1 1 calc R
H22C H 0.2227 0.0002 0.7511 0.268 Uiso 1 1 calc R
C23 C 0.1912(3) -0.2652(15) 0.7108(10) 0.283(17) Uani 1 1 d U
H23A H 0.1804 -0.2653 0.6934 0.424 Uiso 1 1 calc R
H23B H 0.1880 -0.2366 0.7286 0.424 Uiso 1 1 calc R
H23C H 0.1944 -0.3178 0.7173 0.424 Uiso 1 1 calc R
C24 C 0.2163(5) -0.2549(14) 0.6749(6) 0.256(14) Uani 1 1 d U
H24A H 0.2160 -0.2141 0.6592 0.384 Uiso 1 1 calc R
H24B H 0.2094 -0.2994 0.6650 0.384 Uiso 1 1 calc R
H24C H 0.2294 -0.2691 0.6829 0.384 Uiso 1 1 calc R
C25 C 0.0980(3) 0.6864(12) 0.7418(5) 0.157(7) Uani 1 1 d U
H25A H 0.0866 0.7019 0.7499 0.235 Uiso 1 1 calc R
H25B H 0.0945 0.6669 0.7203 0.235 Uiso 1 1 calc R
H25C H 0.1064 0.7304 0.7418 0.235 Uiso 1 1 calc R
C26 C 0.0960(3) 0.5742(11) 0.7748(5) 0.158(8) Uani 1 1 d U
H26A H 0.1028 0.5470 0.7932 0.236 Uiso 1 1 calc R
H26B H 0.0909 0.5373 0.7584 0.236 Uiso 1 1 calc R
H26C H 0.0856 0.6036 0.7809 0.236 Uiso 1 1 calc R
C27 C 0.1641(3) 0.6422(12) 0.7660(5) 0.146(6) Uani 1 1 d U
H27A H 0.1584 0.6735 0.7480 0.218 Uiso 1 1 calc R
H27B H 0.1734 0.6073 0.7593 0.218 Uiso 1 1 calc R
H27C H 0.1705 0.6753 0.7829 0.218 Uiso 1 1 calc R
C28 C 0.1562(4) 0.5354(13) 0.7952(5) 0.167(8) Uani 1 1 d U
H28A H 0.1614 0.5516 0.8167 0.250 Uiso 1 1 calc R
H28B H 0.1661 0.5123 0.7854 0.250 Uiso 1 1 calc R
H28C H 0.1461 0.4978 0.7959 0.250 Uiso 1 1 calc R
C29 C -0.0168(3) 0.0829(14) 0.5937(6) 0.173(9) Uani 1 1 d U
H29A H -0.0303 0.0853 0.5947 0.260 Uiso 1 1 calc R
H29B H -0.0151 0.0691 0.5723 0.260 Uiso 1 1 calc R
H29C H -0.0109 0.1327 0.5993 0.260 Uiso 1 1 calc R
C30 C -0.0055(3) 0.0382(14) 0.6506(5) 0.143(6) Uani 1 1 d U
H30A H -0.0181 0.0490 0.6552 0.215 Uiso 1 1 calc R
H30B H 0.0026 0.0831 0.6555 0.215 Uiso 1 1 calc R
H30C H 0.0001 -0.0051 0.6633 0.215 Uiso 1 1 calc R
C31 C 0.0041(3) -0.1555(12) 0.5744(4) 0.150(7) Uani 1 1 d U
H31A H 0.0147 -0.1429 0.5637 0.225 Uiso 1 1 calc R
H31B H -0.0075 -0.1330 0.5628 0.225 Uiso 1 1 calc R
H31C H 0.0027 -0.2110 0.5751 0.225 Uiso 1 1 calc R
C32 C 0.0203(3) -0.1802(9) 0.6263(5) 0.121(5) Uani 1 1 d U
H32A H 0.0158 -0.2324 0.6218 0.181 Uiso 1 1 calc R
H32B H 0.0202 -0.1684 0.6486 0.181 Uiso 1 1 calc R
H32C H 0.0332 -0.1755 0.6221 0.181 Uiso 1 1 calc R
C33 C 0.2679(2) 0.4543(14) 0.5442(6) 0.173(8) Uani 1 1 d U
H33A H 0.2786 0.4734 0.5595 0.259 Uiso 1 1 calc R
H33B H 0.2727 0.4308 0.5264 0.259 Uiso 1 1 calc R
H33C H 0.2609 0.4164 0.5543 0.259 Uiso 1 1 calc R
C34 C 0.2530(4) 0.5736(17) 0.5568(7) 0.197(10) Uani 1 1 d U
H34A H 0.2590 0.5549 0.5776 0.295 Uiso 1 1 calc R
H34B H 0.2395 0.5820 0.5565 0.295 Uiso 1 1 calc R
H34C H 0.2590 0.6218 0.5523 0.295 Uiso 1 1 calc R
C35 C 0.2238(3) 0.5818(17) 0.4527(6) 0.208(11) Uani 1 1 d U
H35A H 0.2302 0.6310 0.4568 0.312 Uiso 1 1 calc R
H35B H 0.2124 0.5815 0.4624 0.312 Uiso 1 1 calc R
H35C H 0.2202 0.5741 0.4299 0.312 Uiso 1 1 calc R
C36 C 0.2356(4) 0.4528(16) 0.4399(6) 0.195(10) Uani 1 1 d U
H36A H 0.2376 0.4747 0.4198 0.293 Uiso 1 1 calc R
H36B H 0.2233 0.4275 0.4371 0.293 Uiso 1 1 calc R
H36C H 0.2456 0.4155 0.4471 0.293 Uiso 1 1 calc R
C37 C 0.05528(15) 0.5747(6) 0.5040(3) 0.062(3) Uani 1 1 d U
H37 H 0.0609 0.6224 0.5005 0.075 Uiso 1 1 calc R
C38 C 0.05766(15) 0.5451(6) 0.5347(3) 0.061(2) Uani 1 1 d U
H38 H 0.0645 0.5734 0.5517 0.073 Uiso 1 1 calc R
C39 C 0.03690(14) 0.4685(6) 0.4845(2) 0.055(2) Uani 1 1 d U
H39 H 0.0295 0.4426 0.4673 0.066 Uiso 1 1 calc R
C40 C 0.03893(14) 0.4352(6) 0.5148(3) 0.058(2) Uani 1 1 d U
H40 H 0.0330 0.3881 0.5179 0.070 Uiso 1 1 calc R
C41 C 0.08457(15) 0.5346(8) 0.4391(3) 0.072(3) Uani 1 1 d U
H41 H 0.0861 0.5870 0.4444 0.086 Uiso 1 1 calc R
C42 C 0.10058(17) 0.4896(9) 0.4395(3) 0.084(3) Uani 1 1 d U
H42 H 0.1128 0.5115 0.4448 0.100 Uiso 1 1 calc R
C43 C 0.06475(16) 0.4285(8) 0.4238(3) 0.069(3) Uani 1 1 d U
H43 H 0.0524 0.4078 0.4180 0.082 Uiso 1 1 calc R
C44 C 0.08038(17) 0.3801(8) 0.4247(3) 0.081(3) Uani 1 1 d U
H44 H 0.0787 0.3272 0.4204 0.097 Uiso 1 1 calc R
C45 C 0.1106(2) 0.0523(10) 0.3943(3) 0.097(4) Uani 1 1 d U
H45 H 0.0988 0.0289 0.3867 0.117 Uiso 1 1 calc R
C46 C 0.1109(2) 0.1280(10) 0.4020(3) 0.101(4) Uani 1 1 d U
H46 H 0.0993 0.1552 0.3998 0.121 Uiso 1 1 calc R
C47 C 0.1436(2) 0.0467(11) 0.4078(4) 0.106(4) Uani 1 1 d U
H47 H 0.1549 0.0178 0.4090 0.128 Uiso 1 1 calc R
C48 C 0.1455(2) 0.1208(11) 0.4165(4) 0.110(5) Uani 1 1 d U
H48 H 0.1576 0.1415 0.4245 0.132 Uiso 1 1 calc R
C49 C 0.10610(17) -0.1128(8) 0.4443(3) 0.087(4) Uani 1 1 d U
H49 H 0.0952 -0.1095 0.4284 0.104 Uiso 1 1 calc R
C50 C 0.10351(17) -0.1105(8) 0.4759(3) 0.085(3) Uani 1 1 d U
H50 H 0.0914 -0.1026 0.4812 0.102 Uiso 1 1 calc R
C51 C 0.13868(17) -0.1297(10) 0.4574(3) 0.099(4) Uani 1 1 d U
H51 H 0.1505 -0.1387 0.4511 0.118 Uiso 1 1 calc R
C52 C 0.13777(18) -0.1273(9) 0.4900(4) 0.092(4) Uani 1 1 d U
H52 H 0.1490 -0.1303 0.5052 0.110 Uiso 1 1 calc R
C53 C 0.18280(18) -0.1299(10) 0.6292(4) 0.108(5) Uani 1 1 d U
H53 H 0.1949 -0.1374 0.6237 0.130 Uiso 1 1 calc R
C54 C 0.16670(18) -0.1274(9) 0.6047(3) 0.095(4) Uani 1 1 d U
H54 H 0.1682 -0.1301 0.5832 0.114 Uiso 1 1 calc R
C55 C 0.16398(17) -0.1134(8) 0.6691(3) 0.087(4) Uani 1 1 d U
H55 H 0.1630 -0.1057 0.6906 0.104 Uiso 1 1 calc R
C56 C 0.14665(18) -0.1166(8) 0.6443(3) 0.087(4) Uani 1 1 d U
H56 H 0.1345 -0.1159 0.6501 0.104 Uiso 1 1 calc R
C57 C 0.21132(18) 0.0374(10) 0.6619(4) 0.095(4) Uani 1 1 d U
H57 H 0.2189 0.0066 0.6508 0.114 Uiso 1 1 calc R
C58 C 0.20866(19) 0.1119(10) 0.6543(4) 0.098(4) Uani 1 1 d U
H58 H 0.2137 0.1317 0.6369 0.117 Uiso 1 1 calc R
C59 C 0.1926(2) 0.0533(11) 0.7031(4) 0.104(4) Uani 1 1 d U
H59 H 0.1868 0.0325 0.7194 0.125 Uiso 1 1 calc R
C60 C 0.1911(2) 0.1303(10) 0.6956(3) 0.094(3) Uani 1 1 d U
H60 H 0.1846 0.1624 0.7079 0.113 Uiso 1 1 calc R
C61 C 0.08576(17) 0.4244(7) 0.6809(3) 0.070(3) Uani 1 1 d U
H61 H 0.0804 0.3757 0.6831 0.084 Uiso 1 1 calc R
C62 C 0.09804(17) 0.4571(7) 0.7060(3) 0.068(3) Uani 1 1 d U
H62 H 0.1005 0.4310 0.7256 0.082 Uiso 1 1 calc R
C63 C 0.10251(16) 0.5662(7) 0.6762(2) 0.066(3) Uani 1 1 d U
H63 H 0.1084 0.6143 0.6749 0.079 Uiso 1 1 calc R
C64 C 0.08977(16) 0.5396(7) 0.6499(3) 0.065(3) Uani 1 1 d U
H64 H 0.0868 0.5697 0.6314 0.078 Uiso 1 1 calc R
C65 C 0.15533(18) 0.5311(9) 0.6964(3) 0.082(3) Uani 1 1 d U
H65 H 0.1536 0.5835 0.6912 0.098 Uiso 1 1 calc R
C66 C 0.1668(2) 0.4900(9) 0.6801(3) 0.088(3) Uani 1 1 d U
H66 H 0.1729 0.5129 0.6645 0.106 Uiso 1 1 calc R
C67 C 0.16010(19) 0.3789(9) 0.7106(3) 0.088(3) Uani 1 1 d U
H67 H 0.1615 0.3261 0.7153 0.106 Uiso 1 1 calc R
C68 C 0.14900(18) 0.4256(9) 0.7262(3) 0.084(3) Uani 1 1 d U
H68 H 0.1431 0.4040 0.7423 0.100 Uiso 1 1 calc R
C69 C 0.05962(15) -0.0640(6) 0.6193(3) 0.065(3) Uani 1 1 d U
H69 H 0.0579 -0.0630 0.6407 0.079 Uiso 1 1 calc R
C70 C 0.07753(16) -0.0822(6) 0.6128(3) 0.065(3) Uani 1 1 d U
H70 H 0.0876 -0.0934 0.6295 0.078 Uiso 1 1 calc R
C71 C 0.06433(16) -0.0657(7) 0.5558(3) 0.074(3) Uani 1 1 d U
H71 H 0.0657 -0.0645 0.5343 0.088 Uiso 1 1 calc R
C72 C 0.04711(16) -0.0510(7) 0.5656(3) 0.070(3) Uani 1 1 d U
H72 H 0.0364 -0.0426 0.5497 0.084 Uiso 1 1 calc R
C73 C 0.03887(17) 0.1315(8) 0.6339(3) 0.078(3) Uani 1 1 d U
H73 H 0.0412 0.1033 0.6530 0.094 Uiso 1 1 calc R
C74 C 0.04547(15) 0.2070(7) 0.6333(3) 0.066(3) Uani 1 1 d U
H74 H 0.0518 0.2307 0.6520 0.080 Uiso 1 1 calc R
C75 C 0.03339(14) 0.2116(7) 0.5770(3) 0.061(2) Uani 1 1 d U
H75 H 0.0316 0.2372 0.5573 0.073 Uiso 1 1 calc R
C76 C 0.02681(15) 0.1368(6) 0.5793(3) 0.059(2) Uani 1 1 d U
H76 H 0.0205 0.1126 0.5606 0.071 Uiso 1 1 calc R
C77 C 0.21110(19) 0.4844(11) 0.5668(3) 0.104(4) Uani 1 1 d U
H77 H 0.2092 0.5364 0.5609 0.125 Uiso 1 1 calc R
C78 C 0.20399(17) 0.4510(10) 0.5941(3) 0.095(3) Uani 1 1 d U
H78 H 0.1974 0.4830 0.6064 0.114 Uiso 1 1 calc R
C79 C 0.2174(2) 0.3316(11) 0.5834(3) 0.108(4) Uani 1 1 d U
H79 H 0.2202 0.2805 0.5898 0.129 Uiso 1 1 calc R
C80 C 0.2241(2) 0.3552(12) 0.5575(4) 0.112(5) Uani 1 1 d U
H80 H 0.2304 0.3220 0.5453 0.134 Uiso 1 1 calc R
C81 C 0.2011(2) 0.3617(13) 0.4742(4) 0.118(5) Uani 1 1 d U
H81 H 0.2119 0.3296 0.4759 0.141 Uiso 1 1 calc R
C82 C 0.18386(19) 0.3342(10) 0.4613(3) 0.096(4) Uani 1 1 d U
H82 H 0.1828 0.2830 0.4541 0.115 Uiso 1 1 calc R
C83 C 0.16942(17) 0.4535(10) 0.4701(3) 0.091(3) Uani 1 1 d U
H83 H 0.1583 0.4832 0.4693 0.110 Uiso 1 1 calc R
C84 C 0.18798(19) 0.4890(11) 0.4839(4) 0.105(4) Uani 1 1 d U
H84 H 0.1893 0.5403 0.4910 0.126 Uiso 1 1 calc R
C85 C 0.05399(14) 0.4352(6) 0.5721(2) 0.055(2) Uani 1 1 d U
C86 C 0.05047(14) 0.3308(6) 0.6028(3) 0.056(2) Uani 1 1 d U
C87 C 0.06830(15) 0.4302(7) 0.6244(3) 0.062(2) Uani 1 1 d U
C88 C 0.04998(15) 0.4735(6) 0.5404(2) 0.058(2) Uani 1 1 d U
C89 C 0.04251(15) 0.2471(6) 0.6041(3) 0.061(2) Uani 1 1 d U
C90 C 0.08136(15) 0.4653(7) 0.6518(2) 0.063(3) Uani 1 1 d U
C91 C 0.09864(16) 0.4116(8) 0.4320(3) 0.072(3) Uani 1 1 d U
C92 C 0.11608(19) 0.3578(11) 0.4315(3) 0.087(3) Uani 1 1 d U
C93 C 0.12991(19) 0.2469(10) 0.4243(3) 0.097(3) Uani 1 1 d U
C94 C 0.1286(2) 0.1680(10) 0.4135(4) 0.096(3) Uani 1 1 d U
C95 C 0.14802(19) 0.3436(11) 0.4432(3) 0.095(3) Uani 1 1 d U
C96 C 0.16758(18) 0.3795(10) 0.4583(3) 0.093(3) Uani 1 1 d U
C97 C 0.19842(18) 0.1621(10) 0.6716(3) 0.090(3) Uani 1 1 d U
C98 C 0.19478(18) 0.2421(10) 0.6617(3) 0.092(3) Uani 1 1 d U
C99 C 0.19864(18) 0.3474(11) 0.6298(3) 0.094(3) Uani 1 1 d U
C100 C 0.20653(19) 0.3749(11) 0.6025(4) 0.100(4) Uani 1 1 d U
C101 C 0.18131(17) 0.3597(10) 0.6695(3) 0.090(3) Uani 1 1 d U
C102 C 0.16915(18) 0.4126(9) 0.6879(3) 0.084(3) Uani 1 1 d U
C103 C 0.14849(16) -0.1207(8) 0.6127(3) 0.082(3) Uani 1 1 d U
C104 C 0.13148(16) -0.1138(7) 0.5871(3) 0.073(3) Uani 1 1 d U
C105 C 0.11842(17) -0.1141(7) 0.5341(3) 0.075(3) Uani 1 1 d U
C106 C 0.11985(16) -0.1204(8) 0.4999(3) 0.079(3) Uani 1 1 d U
C107 C 0.09961(16) -0.1006(7) 0.5723(3) 0.069(3) Uani 1 1 d U
C108 C 0.08041(15) -0.0835(7) 0.5819(3) 0.069(3) Uani 1 1 d U
N1 N 0.01865(14) 0.6413(6) 0.4355(3) 0.084(3) Uani 1 1 d U
N2 N 0.03990(16) 0.6057(8) 0.3852(3) 0.099(3) Uani 1 1 d U
N3 N 0.1241(2) -0.2275(10) 0.3810(3) 0.133(4) Uani 1 1 d U
N4 N 0.1274(3) -0.0943(11) 0.3404(3) 0.139(4) Uani 1 1 d U
N5 N 0.2297(2) -0.1036(11) 0.7290(4) 0.136(4) Uani 1 1 d U
N6 N 0.20765(19) -0.2290(9) 0.7001(4) 0.123(4) Uani 1 1 d U
N7 N 0.1083(2) 0.6233(7) 0.7631(3) 0.100(3) Uani 1 1 d U
N8 N 0.14893(19) 0.5965(9) 0.7781(3) 0.110(3) Uani 1 1 d U
N9 N -0.00687(16) 0.0201(8) 0.6180(3) 0.102(3) Uani 1 1 d U
N10 N 0.00772(15) -0.1257(6) 0.6059(3) 0.082(3) Uani 1 1 d U
N11 N 0.25548(19) 0.5173(10) 0.5328(4) 0.137(5) Uani 1 1 d U
N12 N 0.2363(2) 0.5207(11) 0.4662(4) 0.141(5) Uani 1 1 d U
N13 N 0.04510(12) 0.5366(5) 0.4788(2) 0.059(2) Uani 1 1 d U
N14 N 0.06655(12) 0.5053(6) 0.4311(2) 0.066(2) Uani 1 1 d U
N15 N 0.12656(17) 0.0088(8) 0.3972(3) 0.103(3) Uani 1 1 d U
N16 N 0.12299(14) -0.1193(7) 0.4349(3) 0.087(3) Uani 1 1 d U
N17 N 0.20327(16) 0.0065(7) 0.6854(3) 0.092(3) Uani 1 1 d U
N18 N 0.18135(14) -0.1218(7) 0.6603(3) 0.090(3) Uani 1 1 d U
N19 N 0.14620(15) 0.5034(7) 0.7191(2) 0.080(3) Uani 1 1 d U
N20 N 0.10654(13) 0.5257(5) 0.7029(2) 0.064(2) Uani 1 1 d U
N21 N 0.02899(12) 0.0976(5) 0.6067(2) 0.065(2) Uani 1 1 d U
N22 N 0.04446(12) -0.0477(5) 0.5964(2) 0.063(2) Uani 1 1 d U
N23 N 0.20313(14) 0.4384(9) 0.4852(3) 0.100(3) Uani 1 1 d U
N24 N 0.22099(15) 0.4330(9) 0.5501(3) 0.104(3) Uani 1 1 d U
N25 N 0.06532(12) 0.4719(5) 0.5965(2) 0.061(2) Uani 1 1 d U
N26 N 0.04579(11) 0.3650(5) 0.5739(2) 0.0579(19) Uani 1 1 d U
N27 N 0.06121(12) 0.3592(5) 0.6285(2) 0.061(2) Uani 1 1 d U
N28 N 0.13280(13) 0.3964(8) 0.4439(2) 0.092(3) Uani 1 1 d U
N29 N 0.11436(16) 0.2920(9) 0.4217(3) 0.097(3) Uani 1 1 d U
N30 N 0.14796(16) 0.2725(9) 0.4348(3) 0.100(3) Uani 1 1 d U
N31 N 0.18425(16) 0.2865(8) 0.6794(2) 0.093(3) Uani 1 1 d U
N32 N 0.18817(14) 0.3929(8) 0.6453(2) 0.089(3) Uani 1 1 d U
N33 N 0.20261(15) 0.2695(8) 0.6364(3) 0.097(3) Uani 1 1 d U
N34 N 0.11453(13) -0.1074(5) 0.5961(3) 0.072(2) Uani 1 1 d U
N35 N 0.10035(13) -0.1024(6) 0.5410(3) 0.073(2) Uani 1 1 d U
N36 N 0.13406(13) -0.1209(6) 0.5565(3) 0.078(3) Uani 1 1 d U
Pd1 Pd 0.042853(11) 0.57218(5) 0.432390(19) 0.0588(3) Uani 1 1 d .
Pd2 Pd 0.125323(18) -0.10705(9) 0.38817(3) 0.1139(5) Uani 1 1 d .
Pd3 Pd 0.205419(15) -0.11041(8) 0.69403(3) 0.1008(4) Uani 1 1 d .
Pd4 Pd 0.127540(15) 0.56328(6) 0.74014(2) 0.0747(3) Uani 1 1 d .
Pd5 Pd 0.018898(11) -0.01341(5) 0.60732(2) 0.0619(3) Uani 1 1 d .
Pd6 Pd 0.228893(15) 0.47678(10) 0.50883(3) 0.1153(5) Uani 1 1 d .
N50 N 0.1131(4) 0.3453(13) 0.6309(7) 0.215(8) Uani 1 1 d DU
H50A H 0.1131 0.3160 0.6474 0.258 Uiso 1 1 calc R
C217 C 0.1227(5) 0.4136(16) 0.6304(6) 0.222(10) Uani 1 1 d DU
H217 H 0.1300 0.4361 0.6485 0.267 Uiso 1 1 calc R
C211 C 0.1206(4) 0.4448(16) 0.6010(6) 0.231(12) Uani 1 1 d DU
C215 C 0.1266(4) 0.5315(12) 0.5919(6) 0.216(12) Uani 1 1 d DU
H21D H 0.1178 0.5494 0.5730 0.259 Uiso 1 1 calc R
H21E H 0.1255 0.5666 0.6095 0.259 Uiso 1 1 calc R
C213 C 0.1451(3) 0.5330(12) 0.5858(6) 0.194(8) Uani 1 1 d DU
H213 H 0.1557 0.5333 0.6043 0.233 Uiso 1 1 calc R
C207 C 0.1455(3) 0.4710(11) 0.5599(5) 0.136(6) Uani 1 1 d DU
O2 O 0.1379(3) 0.4710(15) 0.5301(4) 0.254(10) Uani 1 1 d DU
N51 N 0.1541(3) 0.4057(10) 0.5698(6) 0.200(8) Uani 1 1 d DU
H51A H 0.1636 0.4067 0.5856 0.240 Uiso 1 1 calc R
C201 C 0.1034(2) 0.3312(14) 0.6004(4) 0.199(8) Uani 1 1 d GU
C202 C 0.1063(2) 0.3963(10) 0.5823(6) 0.173(6) Uani 1 1 d GU
C203 C 0.0981(2) 0.3999(10) 0.5499(5) 0.188(7) Uani 1 1 d GU
C204 C 0.0870(2) 0.3384(14) 0.5356(4) 0.199(9) Uani 1 1 d GU
C205 C 0.08401(19) 0.2733(10) 0.5537(6) 0.229(12) Uani 1 1 d GU
C206 C 0.0922(2) 0.2697(10) 0.5861(6) 0.209(9) Uani 1 1 d GU
H206 H 0.0911 0.2282 0.5976 0.251 Uiso 1 1 d .
H205 H 0.0771 0.2342 0.5437 0.251 Uiso 1 1 d .
H204 H 0.0816 0.3434 0.5134 0.251 Uiso 1 1 d .
H203 H 0.1000 0.4466 0.5372 0.251 Uiso 1 1 d .
N53 N 0.1620(4) 0.1062(15) 0.4985(6) 0.235(11) Uani 1 1 d DU
H53A H 0.1677 0.0656 0.4927 0.282 Uiso 1 1 calc R
C216 C 0.1702(4) 0.1724(14) 0.5123(7) 0.185(8) Uani 1 1 d DU
H216 H 0.1835 0.1779 0.5181 0.222 Uiso 1 1 calc R
C218 C 0.1581(3) 0.2285(15) 0.5169(6) 0.173(7) Uani 1 1 d DU
C209 C 0.1632(2) 0.3039(12) 0.5402(5) 0.163(7) Uani 1 1 d DU
H20D H 0.1739 0.2920 0.5572 0.196 Uiso 1 1 calc R
H20E H 0.1668 0.3474 0.5279 0.196 Uiso 1 1 calc R
C208 C 0.1472(2) 0.3227(9) 0.5532(4) 0.117(4) Uani 1 1 d DU
H208 H 0.1348 0.3223 0.5385 0.141 Uiso 1 1 calc R
C214 C 0.1490(3) 0.2682(12) 0.5824(4) 0.147(6) Uani 1 1 d DU
O1 O 0.1590(2) 0.2732(12) 0.6107(4) 0.200(7) Uani 1 1 d DU
N52 N 0.1384(4) 0.2055(10) 0.5782(5) 0.210(9) Uani 1 1 d DU
H52A H 0.1315 0.2008 0.5593 0.252 Uiso 1 1 calc R
C220 C 0.1415(3) 0.1195(12) 0.4957(4) 0.189(9) Uani 1 1 d GU
C221 C 0.1406(2) 0.1990(11) 0.5012(4) 0.155(6) Uani 1 1 d GU
C222 C 0.1228(3) 0.2362(10) 0.4979(4) 0.203(9) Uani 1 1 d GU
C223 C 0.1059(2) 0.1938(17) 0.4889(6) 0.328(19) Uani 1 1 d GU
C224 C 0.1068(3) 0.1142(16) 0.4834(6) 0.36(2) Uani 1 1 d GU
C225 C 0.1246(4) 0.0771(9) 0.4867(5) 0.227(11) Uani 1 1 d GU
H222 H 0.1203 0.2872 0.5002 0.273 Uiso 1 1 d .
H224 H 0.0963 0.0782 0.4769 0.273 Uiso 1 1 d .
H223 H 0.0931 0.2108 0.4849 0.273 Uiso 1 1 d .
H225 H 0.1267 0.0220 0.4841 0.273 Uiso 1 1 d .
N54 N 0.1723(3) 0.0940(10) 0.5846(5) 0.184(7) Uani 1 1 d U
H54A H 0.1807 0.0570 0.5859 0.220 Uiso 1 1 calc R
H54B H 0.1712 0.1264 0.5689 0.220 Uiso 1 1 calc R
C219 C 0.1601(7) 0.1022(16) 0.6096(7) 0.230(10) Uani 1 1 d U
O3 O 0.1596(3) 0.0640(12) 0.6326(4) 0.229(9) Uani 1 1 d U
C212 C 0.1363(6) 0.1412(15) 0.6006(7) 0.232(10) Uani 1 1 d DU
H212 H 0.1317 0.1595 0.6200 0.278 Uiso 1 1 calc R
C210 C 0.1210(5) 0.0848(14) 0.5793(11) 0.31(2) Uani 1 1 d DU
H21F H 0.1112 0.0700 0.5915 0.470 Uiso 1 1 calc R
H21G H 0.1275 0.0391 0.5735 0.470 Uiso 1 1 calc R
H21H H 0.1151 0.1116 0.5601 0.470 Uiso 1 1 calc R
N55 N 0.1438(3) 0.6141(12) 0.5570(10) 0.304(17) Uani 1 1 d U
H55A H 0.1331 0.6383 0.5513 0.365 Uiso 1 1 calc R
C226 C 0.1585(5) 0.6349(17) 0.5455(11) 0.266(17) Uani 1 1 d U
O4 O 0.1697(4) 0.5844(11) 0.5390(8) 0.299(16) Uani 1 1 d U
C227 C 0.1613(4) 0.7102(14) 0.5431(9) 0.254(18) Uani 1 1 d U
H22D H 0.1721 0.7191 0.5326 0.381 Uiso 1 1 calc R
H22E H 0.1637 0.7328 0.5642 0.381 Uiso 1 1 calc R
H22F H 0.1500 0.7336 0.5307 0.381 Uiso 1 1 calc R
N1A N 0.1042(6) 0.705(2) 0.5956(10) 0.153(12) Uiso 0.50 1 d PU
O1A O 0.1085(4) 0.7146(15) 0.6294(7) 0.142(8) Uiso 0.50 1 d PU
O2A O 0.0912(3) 0.7140(11) 0.5768(5) 0.100(6) Uiso 0.50 1 d PU
O3A O 0.1244(4) 0.7181(16) 0.5931(7) 0.152(9) Uiso 0.50 1 d PU
N1B N 0.1931(7) 0.650(3) 0.6139(10) 0.174(14) Uiso 0.50 1 d PU
O1B O 0.1874(4) 0.5983(15) 0.6312(6) 0.133(8) Uiso 0.50 1 d PU
O2B O 0.2117(4) 0.6424(15) 0.6072(7) 0.142(8) Uiso 0.50 1 d PU
O3B O 0.1843(5) 0.725(2) 0.6081(8) 0.177(11) Uiso 0.50 1 d PU
N1C N 0.1496(7) -0.363(3) 0.4546(11) 0.089(13) Uiso 0.25 1 d PU
O1C O 0.1391(4) -0.4006(17) 0.4489(7) 0.060(7) Uiso 0.25 1 d PU
O2C O 0.1776(7) -0.331(3) 0.4578(12) 0.126(15) Uiso 0.25 1 d P
O3C O 0.1489(7) -0.293(3) 0.4717(12) 0.131(15) Uiso 0.25 1 d PU
N1D N 0.2856(7) -0.095(3) 0.7821(12) 0.092(15) Uiso 0.25 1 d PU
O1D O 0.2869(6) -0.052(3) 0.7827(10) 0.102(14) Uiso 0.25 1 d PU
O2D O 0.2660(8) -0.220(3) 0.8005(13) 0.136(16) Uiso 0.25 1 d P
O3D O 0.2650(7) -0.112(3) 0.8241(12) 0.125(15) Uiso 0.25 1 d P
N1E N 0.2426(5) 0.1280(19) 0.7291(8) 0.050(8) Uiso 0.25 1 d PU
O1E O 0.2270(7) 0.157(3) 0.7661(12) 0.134(16) Uiso 0.25 1 d P
O2E O 0.2452(6) 0.159(2) 0.7130(11) 0.105(12) Uiso 0.25 1 d PU
O3E O 0.2243(6) 0.246(2) 0.7169(9) 0.093(10) Uiso 0.25 1 d P
N1F N 0.1331(9) 0.145(3) 0.3272(12) 0.068(13) Uiso 0.20 1 d PU
O1F O 0.1428(9) 0.174(3) 0.3300(13) 0.137(17) Uiso 0.25 1 d PU
O2F O 0.0986(6) 0.169(2) 0.3172(10) 0.109(12) Uiso 0.25 1 d P
O3F O 0.1247(8) 0.172(3) 0.3339(11) 0.116(14) Uiso 0.25 1 d PU
N1G N 0.0000(9) 0.051(4) 0.5090(17) 0.26(2) Uiso 0.50 1 d PU
O1G O 0.0038(3) -0.0064(11) 0.5249(5) 0.089(5) Uiso 0.50 1 d PU
O2G O -0.0073(16) 0.124(6) 0.544(3) 0.49(6) Uiso 0.50 1 d PU
O3G O -0.0105(4) 0.1245(14) 0.5119(7) 0.132(8) Uiso 0.50 1 d PU
N1H N 0.0633(8) -0.126(3) 0.3568(12) 0.193(16) Uiso 0.50 1 d PU
O1H O 0.0672(8) -0.037(3) 0.3837(12) 0.26(2) Uiso 0.50 1 d PU
O2H O 0.0783(4) -0.1030(15) 0.3717(7) 0.132(8) Uiso 0.50 1 d PU
O3H O 0.0523(5) -0.1664(19) 0.3657(8) 0.169(11) Uiso 0.50 1 d PU
O9 O 0.0841(2) 0.6250(9) 0.3083(4) 0.169(5) Uiso 1 1 d .
O35 O 0.01359(19) 0.2608(7) 0.4982(3) 0.136(4) Uiso 1 1 d .
O32 O 0.1170(2) 0.3711(9) 0.7777(4) 0.165(5) Uiso 1 1 d .
O16 O 0.0420(3) -0.0166(10) 0.6883(5) 0.192(6) Uiso 1 1 d .
O11 O -0.0073(2) 0.7672(8) 0.3267(4) 0.159(5) Uiso 1 1 d .
O33 O 0.1521(3) 0.6804(9) 0.6441(4) 0.179(6) Uiso 1 1 d U
O26 O 0.2041(2) 0.6463(8) 0.5196(4) 0.159(5) Uiso 1 1 d .
O38 O 0.1383(3) 0.7178(11) 0.6952(5) 0.200(7) Uiso 1 1 d .
O8 O 0.0845(4) 0.4764(15) 0.3513(6) 0.182(9) Uiso 0.75 1 d PU
O7 O 0.2055(3) -0.0096(10) 0.5775(4) 0.188(6) Uiso 1 1 d .
O23 O 0.1997(3) 0.5019(12) 0.7531(6) 0.174(7) Uiso 0.75 1 d PU
O20 O 0.1799(3) -0.0115(11) 0.4771(5) 0.165(7) Uiso 0.75 1 d P
N92 N 0.0136(3) 0.6455(11) 0.5365(4) 0.154(6) Uiso 1 1 d U
O25 O 0.0739(4) 0.7188(16) 0.4576(7) 0.133(9) Uiso 0.50 1 d PU
O10 O 0.0274(3) 0.7819(10) 0.3087(4) 0.196(6) Uiso 1 1 d .
O22 O 0.1957(3) 0.1628(12) 0.4083(5) 0.166(7) Uiso 0.75 1 d P
O6 O 0.2508(2) 0.1700(8) 0.6162(4) 0.158(5) Uiso 1 1 d .
O34 O 0.0348(3) 0.1445(12) 0.7127(5) 0.179(8) Uiso 0.75 1 d P
O5 O 0.1888(3) -0.1047(11) 0.5286(5) 0.154(6) Uiso 0.75 1 d PU
O12 O -0.0209(3) 0.6168(13) 0.3283(6) 0.186(8) Uiso 0.75 1 d P
O15 O 0.1126(3) 0.5799(11) 0.8666(5) 0.096(5) Uiso 0.50 1 d P
O29 O 0.2215(3) 0.1336(12) 0.5699(5) 0.172(7) Uiso 0.75 1 d PU
O27 O 0.2441(4) 0.2985(17) 0.4953(7) 0.125(8) Uiso 0.50 1 d PU
O37 O -0.0237(3) 0.5094(10) 0.3738(5) 0.194(7) Uiso 1 1 d U
O21 O 0.1908(5) 0.1457(18) 0.4761(8) 0.157(11) Uiso 0.50 1 d PU
O36 O 0.0064(4) 0.4217(16) 0.4135(7) 0.202(9) Uiso 0.75 1 d PU
O30 O 0.1543(3) -0.3223(12) 0.3023(5) 0.168(7) Uiso 0.75 1 d P
O17 O 0.2026(4) 0.3091(15) 0.7640(7) 0.144(9) Uiso 0.50 1 d P
O13 O 0.0712(8) 0.818(3) 0.6867(12) 0.136(16) Uiso 0.25 1 d P
N103 N 0.2210(8) 0.160(3) 0.5302(15) 0.109(16) Uiso 0.25 1 d PU
N61 N 0.1035(4) 0.7030(15) 0.5106(7) 0.176(9) Uiso 0.75 1 d PU
O47 O 0.1082(5) 0.6788(17) 0.4792(8) 0.164(10) Uiso 0.50 1 d PU
O45 O 0.0233(8) 0.329(3) 0.3706(14) 0.152(18) Uiso 0.25 1 d P
O44 O -0.0451(5) 0.3868(19) 0.3383(9) 0.190(12) Uiso 0.50 1 d P
N59 N 0.0178(7) 0.377(2) 0.4089(10) 0.174(14) Uiso 0.50 1 d PU
O96 O 0.1136(6) 0.540(2) 0.3590(9) 0.196(13) Uiso 0.50 1 d PU
O46 O 0.0629(9) 0.774(4) 0.5121(15) 0.17(2) Uiso 0.25 1 d P
O53 O 0.2311(6) -0.101(2) 0.6170(9) 0.097(11) Uiso 0.25 1 d P
O64 O 0.0607(3) 0.8119(13) 0.4251(5) 0.177(7) Uiso 0.75 1 d PU
O65 O 0.1744(9) -0.113(3) 0.4064(17) 0.16(2) Uiso 0.25 1 d PU
O63 O 0.0593(4) 0.7202(14) 0.6091(6) 0.130(8) Uiso 0.50 1 d P
O59 O 0.1412(4) 0.0788(14) 0.6812(6) 0.130(8) Uiso 0.50 1 d P
O68 O 0.0833(4) 0.7081(16) 0.8473(7) 0.153(9) Uiso 0.50 1 d P
O48 O 0.2194(7) 0.538(3) 0.6995(12) 0.120(14) Uiso 0.25 1 d PU
O60 O 0.1111(5) -0.0121(18) 0.6799(8) 0.175(11) Uiso 0.50 1 d P
O55 O 0.2686(6) -0.226(2) 0.6845(10) 0.110(12) Uiso 0.25 1 d P
O52 O 0.2661(4) 0.3195(16) 0.5993(7) 0.154(9) Uiso 0.50 1 d P
O51 O 0.1770(7) -0.372(3) 0.3570(11) 0.119(14) Uiso 0.25 1 d P
O61 O 0.0404(7) -0.247(3) 0.5424(11) 0.119(14) Uiso 0.25 1 d P
O57 O 0.1751(6) -0.086(2) 0.7498(10) 0.101(11) Uiso 0.25 1 d P
O58 O 0.1467(15) 0.064(6) 0.735(3) 0.27(4) Uiso 0.25 1 d P
O56 O 0.2290(7) -0.473(3) 0.6619(11) 0.120(14) Uiso 0.25 1 d P
O49 O 0.1545(8) 0.516(3) 0.3899(14) 0.150(18) Uiso 0.25 1 d PU
O76 O -0.0593(5) -0.1758(18) 0.5721(8) 0.174(11) Uiso 0.50 1 d P
O73 O 0.2175(5) 0.625(2) 0.7894(8) 0.163(10) Uiso 0.50 1 d PU
O74 O 0.0586(6) 0.547(2) 0.7211(9) 0.095(11) Uiso 0.25 1 d P
O82 O 0.0519(4) 0.7754(17) 0.8693(7) 0.162(10) Uiso 0.50 1 d P
O72 O 0.1731(4) -0.2222(17) 0.2714(7) 0.159(10) Uiso 0.50 1 d P
O81 O 0.0390(5) 0.2757(19) 0.4532(8) 0.179(11) Uiso 0.50 1 d P
O75 O 0.0226(5) 0.108(2) 0.7638(9) 0.192(13) Uiso 0.50 1 d P
O77 O -0.0487(5) 0.620(2) 0.2785(8) 0.175(11) Uiso 0.50 1 d PU
N63 N 0.1817(6) -0.092(2) 0.4289(11) 0.170(14) Uiso 0.50 1 d PU
O71 O 0.2847(11) 0.209(4) 0.5853(19) 0.20(3) Uiso 0.25 1 d P
O107 O 0.2227(4) 0.1868(16) 0.5117(7) 0.143(9) Uiso 0.50 1 d PU
O83 O 0.2143(7) 0.745(3) 0.8083(11) 0.119(14) Uiso 0.25 1 d PU
O85 O 0.1139(5) 0.230(2) 0.6769(9) 0.196(13) Uiso 0.50 1 d P
O90 O -0.0691(5) 0.7416(19) 0.2908(8) 0.181(12) Uiso 0.50 1 d PU
N90 N 0.1532(5) 0.439(3) 0.3850(9) 0.147(12) Uiso 0.50 1 d PU
O86 O 0.1223(6) 0.591(2) 0.4894(9) 0.200(13) Uiso 0.50 1 d PU
O87 O -0.0747(8) -0.038(3) 0.5669(14) 0.149(18) Uiso 0.25 1 d P
O84 O 0.2234(7) 0.755(3) 0.5277(12) 0.130(15) Uiso 0.25 1 d P
O88 O 0.0693(8) -0.223(3) 0.3117(13) 0.143(17) Uiso 0.25 1 d P
N91 N 0.0939(5) 0.5122(18) 0.3543(7) 0.116(9) Uiso 0.50 1 d PU
N72 N -0.0523(6) 0.696(3) 0.2833(10) 0.177(14) Uiso 0.50 1 d PU
O91 O 0.0772(8) 0.040(3) 0.6913(14) 0.148(18) Uiso 0.25 1 d PU
N95 N 0.1305(7) 0.697(3) 0.6246(12) 0.199(16) Uiso 0.50 1 d PU
O92 O 0.0907(8) 0.119(3) 0.6484(13) 0.139(17) Uiso 0.25 1 d PU
N75 N 0.0832(11) 0.097(4) 0.6736(19) 0.15(2) Uiso 0.25 1 d PU
O95 O 0.1528(6) 0.385(3) 0.3778(11) 0.111(13) Uiso 0.25 1 d PU
O99 O 0.0334(10) 0.662(4) 0.5106(17) 0.18(2) Uiso 0.25 1 d PU
N73 N 0.0708(5) 0.744(2) 0.4425(9) 0.126(11) Uiso 0.50 1 d PU
N74 N 0.2494(8) 0.334(3) 0.5076(13) 0.099(15) Uiso 0.25 1 d PU
N104 N -0.0180(13) 0.466(5) 0.403(2) 0.18(3) Uiso 0.25 1 d PU
O98 O 0.0272(8) 0.692(3) 0.5376(12) 0.125(14) Uiso 0.25 1 d PU
N100 N 0.1872(10) -0.116(4) 0.4965(17) 0.14(2) Uiso 0.25 1 d PU
N98 N 0.2135(8) 0.683(4) 0.7954(13) 0.106(15) Uiso 0.25 1 d PU
N99 N 0.1938(8) 0.128(3) 0.4599(15) 0.108(17) Uiso 0.25 1 d PU
N101 N 0.2134(7) 0.538(3) 0.7259(11) 0.183(15) Uiso 0.50 1 d PU
N102 N 0.2409(5) 0.230(2) 0.5020(8) 0.059(9) Uiso 0.25 1 d PU
O110 O 0.0510(8) 0.852(3) 0.4812(13) 0.145(17) Uiso 0.25 1 d P
O112 O -0.0279(8) 0.390(3) 0.4196(12) 0.134(16) Uiso 0.25 1 d PU
O111 O 0.0115(9) -0.105(3) 0.7091(14) 0.30(2) Uiso 0.50 1 d P
O113 O 0.2562(5) 0.4388(19) 0.6251(9) 0.187(12) Uiso 0.50 1 d P
O108 O 0.1052(6) -0.175(2) 0.6826(10) 0.104(12) Uiso 0.25 1 d P
N1I N -0.0238(9) 0.637(3) 0.2162(14) 0.121(17) Uiso 0.25 1 d PU
O1I O -0.0437(6) 0.655(2) 0.2148(10) 0.107(12) Uiso 0.25 1 d PU
O2I O -0.0148(6) 0.571(2) 0.2197(10) 0.106(12) Uiso 0.25 1 d PU
O109 O -0.1072(9) 0.747(3) 0.2669(14) 0.156(19) Uiso 0.25 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 '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 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.2465 0.9541 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C1 C2 110.6(15) . .
N2 C2 C1 105.9(16) . .
C4 C3 N3 114.1(18) . .
C3 C4 N4 104.1(19) . .
N5 C5 C6 119(2) . .
C5 C6 N6 118.6(19) . .
C8 C7 N7 122(2) . .
C7 C8 N8 125(2) . .
C10 C9 N9 114.8(17) . .
C9 C10 N10 118.1(18) . .
C12 C11 N11 117.7(19) . .
C11 C12 N12 121.5(19) . .
N13 C37 C38 121.6(10) . .
C37 C38 C88 120.4(10) . .
N13 C39 C40 123.0(10) . .
C88 C40 C39 118.5(10) . .
N14 C41 C42 122.0(13) . .
C41 C42 C91 119.9(12) . .
N14 C43 C44 122.7(12) . .
C43 C44 C91 118.5(13) . .
N15 C45 C46 122.9(15) . .
C45 C46 C94 121.5(13) . .
C48 C47 N15 126.0(14) . .
C47 C48 C94 118.6(16) . .
N16 C49 C50 124.6(12) . .
C49 C50 C106 117.7(11) . .
N16 C51 C52 121.7(11) . .
C51 C52 C106 119.6(12) . .
N18 C53 C54 122.2(12) . .
C103 C54 C53 119.2(13) . .
N18 C55 C56 118.9(13) . .
C103 C56 C55 119.5(12) . .
C58 C57 N17 120.3(15) . .
C57 C58 C97 122.0(15) . .
C60 C59 N17 117.5(15) . .
C97 C60 C59 123.5(16) . .
C62 C61 C90 119.2(11) . .
N20 C62 C61 121.4(10) . .
N20 C63 C64 121.9(11) . .
C63 C64 C90 118.5(10) . .
N19 C65 C66 125.9(15) . .
C65 C66 C102 116.5(13) . .
C68 C67 C102 117.6(15) . .
C67 C68 N19 122.5(13) . .
N22 C69 C70 123.3(11) . .
C108 C70 C69 119.5(11) . .
C72 C71 C108 114.9(11) . .
N22 C72 C71 125.2(10) . .
N21 C73 C74 120.6(11) . .
C73 C74 C89 118.7(11) . .
C89 C75 C76 118.6(10) . .
N21 C76 C75 123.1(10) . .
N24 C77 C78 114.9(16) . .
C100 C78 C77 122.6(15) . .
C80 C79 C100 127.7(18) . .
C79 C80 N24 114.7(17) . .
C82 C81 N23 120.4(14) . .
C81 C82 C96 121.7(17) . .
C96 C83 C84 123.7(13) . .
N23 C84 C83 112.7(15) . .
N26 C85 N25 125.6(9) . .
N26 C85 C88 115.6(9) . .
N25 C85 C88 118.8(10) . .
N27 C86 N26 127.4(10) . .
N27 C86 C89 118.7(9) . .
N26 C86 C89 113.8(9) . .
N27 C87 N25 125.8(10) . .
N27 C87 C90 117.8(9) . .
N25 C87 C90 116.3(10) . .
C38 C88 C40 118.3(10) . .
C38 C88 C85 122.3(9) . .
C40 C88 C85 119.3(10) . .
C75 C89 C74 119.9(11) . .
C75 C89 C86 120.8(10) . .
C74 C89 C86 119.2(10) . .
C61 C90 C64 117.9(10) . .
C61 C90 C87 119.6(10) . .
C64 C90 C87 122.5(10) . .
C42 C91 C44 119.0(11) . .
C42 C91 C92 122.7(12) . .
C44 C91 C92 118.3(13) . .
N29 C92 N28 127.9(13) . .
N29 C92 C91 122.4(14) . .
N28 C92 C91 109.7(14) . .
N29 C93 N30 123.5(17) . .
N29 C93 C94 121.3(15) . .
N30 C93 C94 114.9(13) . .
C93 C94 C48 120.2(15) . .
C93 C94 C46 124.6(13) . .
C48 C94 C46 114.9(15) . .
N30 C95 N28 131.2(15) . .
N30 C95 C96 117.4(13) . .
N28 C95 C96 111.1(15) . .
C83 C96 C82 118.0(14) . .
C83 C96 C95 123.1(12) . .
C82 C96 C95 118.8(16) . .
C60 C97 C58 116.3(16) . .
C60 C97 C98 122.5(15) . .
C58 C97 C98 120.9(14) . .
N33 C98 N31 124.2(15) . .
N33 C98 C97 118.5(14) . .
N31 C98 C97 117.3(14) . .
N32 C99 N33 125.6(14) . .
N32 C99 C100 121.7(16) . .
N33 C99 C100 112.7(14) . .
C78 C100 C79 114.9(14) . .
C78 C100 C99 118.1(15) . .
C79 C100 C99 127.0(17) . .
N31 C101 N32 126.0(14) . .
N31 C101 C102 118.0(13) . .
N32 C101 C102 116.0(14) . .
C67 C102 C66 121.7(14) . .
C67 C102 C101 117.9(14) . .
C66 C102 C101 120.4(13) . .
C56 C103 C54 119.4(12) . .
C56 C103 C104 120.7(11) . .
C54 C103 C104 119.8(13) . .
N34 C104 N36 124.4(11) . .
N34 C104 C103 117.2(12) . .
N36 C104 C103 118.1(11) . .
N36 C105 N35 123.3(12) . .
N36 C105 C106 120.3(11) . .
N35 C105 C106 116.3(11) . .
C52 C106 C50 117.7(13) . .
C52 C106 C105 121.1(12) . .
C50 C106 C105 120.8(11) . .
N34 C107 N35 126.0(11) . .
N34 C107 C108 116.4(11) . .
N35 C107 C108 117.4(10) . .
C70 C108 C71 119.6(11) . .
C70 C108 C107 123.5(11) . .
C71 C108 C107 116.9(11) . .
C14 N1 C1 111.9(13) . .
C14 N1 C13 113.7(11) . .
C1 N1 C13 104.2(12) . .
C14 N1 Pd1 111.4(8) . .
C1 N1 Pd1 103.4(10) . .
C13 N1 Pd1 111.6(8) . .
C2 N2 C15 115.1(12) . .
C2 N2 C16 101.6(13) . .
C15 N2 C16 111.2(12) . .
C2 N2 Pd1 107.2(11) . .
C15 N2 Pd1 107.5(8) . .
C16 N2 Pd1 114.4(9) . .
C18 N3 C17 120(2) . .
C18 N3 C3 112.9(16) . .
C17 N3 C3 109.5(16) . .
C18 N3 Pd2 106.2(13) . .
C17 N3 Pd2 113.5(11) . .
C3 N3 Pd2 91.4(11) . .
C4 N4 C20 117.7(16) . .
C4 N4 C19 108.0(16) . .
C20 N4 C19 108.2(18) . .
C4 N4 Pd2 107.4(13) . .
C20 N4 Pd2 105.6(13) . .
C19 N4 Pd2 109.9(12) . .
C5 N5 C21 105.3(18) . .
C5 N5 C22 114.5(17) . .
C21 N5 C22 111(2) . .
C5 N5 Pd3 111.5(15) . .
C21 N5 Pd3 108.1(12) . .
C22 N5 Pd3 106.2(11) . .
C24 N6 C23 125(3) . .
C24 N6 C6 103.3(17) . .
C23 N6 C6 105.7(19) . .
C24 N6 Pd3 104.8(14) . .
C23 N6 Pd3 114.6(13) . .
C6 N6 Pd3 99.6(11) . .
C26 N7 C25 112.9(18) . .
C26 N7 C7 110.4(15) . .
C25 N7 C7 109.2(14) . .
C26 N7 Pd4 111.6(10) . .
C25 N7 Pd4 111.4(9) . .
C7 N7 Pd4 100.7(11) . .
C28 N8 C8 113.4(16) . .
C28 N8 C27 111.9(18) . .
C8 N8 C27 105.7(16) . .
C28 N8 Pd4 111.2(13) . .
C8 N8 Pd4 103.8(11) . .
C27 N8 Pd4 110.5(9) . .
C30 N9 C9 102.6(15) . .
C30 N9 C29 116.0(16) . .
C9 N9 C29 105.1(15) . .
C30 N9 Pd5 111.5(11) . .
C9 N9 Pd5 109.5(11) . .
C29 N9 Pd5 111.4(9) . .
C31 N10 C10 105.6(13) . .
C31 N10 C32 108.4(14) . .
C10 N10 C32 111.4(14) . .
C31 N10 Pd5 111.7(10) . .
C10 N10 Pd5 106.6(11) . .
C32 N10 Pd5 112.9(9) . .
C33 N11 C34 115(2) . .
C33 N11 C11 99.5(16) . .
C34 N11 C11 111.1(19) . .
C33 N11 Pd6 111.0(13) . .
C34 N11 Pd6 111.2(13) . .
C11 N11 Pd6 108.7(13) . .
C35 N12 C12 115.4(19) . .
C35 N12 C36 109(2) . .
C12 N12 C36 107.6(14) . .
C35 N12 Pd6 112.2(11) . .
C12 N12 Pd6 102.7(12) . .
C36 N12 Pd6 110.3(13) . .
C39 N13 C37 118.1(9) . .
C39 N13 Pd1 118.0(7) . .
C37 N13 Pd1 123.8(7) . .
C41 N14 C43 117.8(10) . .
C41 N14 Pd1 121.4(9) . .
C43 N14 Pd1 120.7(7) . .
C45 N15 C47 116.0(14) . .
C45 N15 Pd2 121.6(12) . .
C47 N15 Pd2 122.4(10) . .
C49 N16 C51 118.4(12) . .
C49 N16 Pd2 120.8(9) . .
C51 N16 Pd2 120.7(9) . .
C57 N17 C59 120.2(14) . .
C57 N17 Pd3 119.8(11) . .
C59 N17 Pd3 119.9(11) . .
C53 N18 C55 120.5(11) . .
C53 N18 Pd3 120.2(9) . .
C55 N18 Pd3 119.0(10) . .
C65 N19 C68 115.8(12) . .
C65 N19 Pd4 125.0(10) . .
C68 N19 Pd4 119.0(8) . .
C63 N20 C62 121.0(10) . .
C63 N20 Pd4 120.5(8) . .
C62 N20 Pd4 118.4(7) . .
C76 N21 C73 118.9(10) . .
C76 N21 Pd5 119.9(8) . .
C73 N21 Pd5 121.1(8) . .
C69 N22 C72 117.5(10) . .
C69 N22 Pd5 121.8(8) . .
C72 N22 Pd5 120.6(7) . .
C84 N23 C81 123.4(13) . .
C84 N23 Pd6 116.0(12) . .
C81 N23 Pd6 120.2(9) . .
C80 N24 C77 125.0(14) . .
C80 N24 Pd6 119.4(11) . .
C77 N24 Pd6 115.3(12) . .
C85 N25 C87 113.4(9) . .
C86 N26 C85 113.7(9) . .
C86 N27 C87 114.1(9) . .
C92 N28 C95 106.6(14) . .
C92 N29 C93 119.2(15) . .
C95 N30 C93 111.4(13) . .
C101 N31 C98 115.2(13) . .
C99 N32 C101 115.7(14) . .
C98 N33 C99 113.4(13) . .
C104 N34 C107 115.2(11) . .
C107 N35 C105 114.2(10) . .
C105 N36 C104 116.4(10) . .
N13 Pd1 N14 85.8(3) . .
N13 Pd1 N2 178.2(4) . .
N14 Pd1 N2 94.6(4) . .
N13 Pd1 N1 92.3(4) . .
N14 Pd1 N1 178.0(4) . .
N2 Pd1 N1 87.3(5) . .
N16 Pd2 N15 85.8(5) . .
N16 Pd2 N4 179.4(6) . .
N15 Pd2 N4 94.1(6) . .
N16 Pd2 N3 91.7(6) . .
N15 Pd2 N3 177.5(6) . .
N4 Pd2 N3 88.5(7) . .
N18 Pd3 N17 86.7(4) . .
N18 Pd3 N6 91.6(5) . .
N17 Pd3 N6 176.8(6) . .
N18 Pd3 N5 177.5(6) . .
N17 Pd3 N5 95.7(6) . .
N6 Pd3 N5 86.0(7) . .
N19 Pd4 N20 86.6(4) . .
N19 Pd4 N7 178.3(5) . .
N20 Pd4 N7 94.1(4) . .
N19 Pd4 N8 92.2(5) . .
N20 Pd4 N8 177.7(5) . .
N7 Pd4 N8 87.0(5) . .
N22 Pd5 N9 179.4(5) . .
N22 Pd5 N21 86.8(4) . .
N9 Pd5 N21 93.7(5) . .
N22 Pd5 N10 94.1(4) . .
N9 Pd5 N10 85.5(5) . .
N21 Pd5 N10 177.3(4) . .
N23 Pd6 N24 87.0(4) . .
N23 Pd6 N11 179.4(6) . .
N24 Pd6 N11 93.6(6) . .
N23 Pd6 N12 91.8(6) . .
N24 Pd6 N12 178.7(5) . .
N11 Pd6 N12 87.7(7) . .
C217 N50 C201 108(2) . .
C211 C217 N50 113(2) . .
C217 C211 C202 104(2) . .
C217 C211 C215 127(2) . .
C202 C211 C215 126(2) . .
C213 C215 C211 111.1(16) . .
C215 C213 C207 104.9(14) . .
C215 C213 N55 101.4(19) . .
C207 C213 N55 93.5(17) . .
O2 C207 N51 114.0(18) . .
O2 C207 C213 130.2(19) . .
N51 C207 C213 115.7(18) . .
C207 N51 C208 122.0(18) . .
N50 C201 C202 106(2) . .
N50 C201 C206 134(2) . .
C202 C201 C206 120.0 . .
C201 C202 C203 120.0 . .
C201 C202 C211 109(2) . .
C203 C202 C211 131(2) . .
C204 C203 C202 120.0 . .
C203 C204 C205 120.0 . .
C206 C205 C204 120.0 . .
C205 C206 C201 120.0 . .
C216 N53 C220 104(2) . .
C218 C216 N53 115(2) . .
C216 C218 C221 102(2) . .
C216 C218 C209 126(2) . .
C221 C218 C209 131.6(17) . .
C208 C209 C218 108.5(14) . .
C209 C208 C214 102.6(14) . .
C209 C208 N51 100.0(15) . .
C214 C208 N51 102.4(16) . .
O1 C214 N52 113.3(17) . .
O1 C214 C208 131.4(18) . .
N52 C214 C208 115.3(17) . .
C214 N52 C212 130(2) . .
C221 C220 C225 120.0 . .
C221 C220 N53 102(2) . .
C225 C220 N53 137.3(19) . .
C218 C221 C220 112.2(19) . .
C218 C221 C222 126.1(19) . .
C220 C221 C222 120.0 . .
C223 C222 C221 120.0 . .
C222 C223 C224 120.0 . .
C225 C224 C223 120.0 . .
C224 C225 C220 120.0 . .
O3 C219 N54 129(3) . .
O3 C219 C212 103(3) . .
N54 C219 C212 122(2) . .
N52 C212 C210 103(2) . .
N52 C212 C219 103(3) . .
C210 C212 C219 114(2) . .
C226 N55 C213 121(2) . .
O4 C226 N55 119(3) . .
O4 C226 C227 124(3) . .
N55 C226 C227 117(3) . .
O2A N1A O1A 135(4) . .
O2A N1A O3A 129(4) . .
O1A N1A O3A 91(3) . .
N1A O1A N95 84(3) . .
N95 O3A N1A 92(3) . .
O1B N1B O2B 117(4) . .
O1B N1B O3B 124(4) . .
O2B N1B O3B 116(4) . .
O1C N1C O3C 126(5) . .
N1D O1D N101 165(7) . 4_546
N1D O1D O48 146(7) . 4_546
N101 O1D O48 43(2) 4_546 4_546
O3F N1F O1F 104(9) . .
N1F O1F O3F 38(5) . .
N1F O3F O1F 38(5) . .
O1G N1G O3G 137(6) . .
O1G N1G O1G 95(4) . 5_556
O3G N1G O1G 118(5) . 5_556
N1G O1G N1G 85(4) . 5_556
O2G O3G N1G 95(5) . .
O3H N1H O2H 128(5) . .
N1H O2H O1H 88(3) . .
N74 O27 N102 87(5) . 7_556
N74 O27 N102 128(5) . .
N102 O27 N102 77(4) 7_556 .
N59 O36 N104 151(4) . .
O107 N103 O29 163(6) . .
N61 O47 O86 103(2) . .
N101 O48 O1D 59(3) . 4_556
N103 O107 N102 132(5) . .
O95 N90 O49 171(6) . .
O8 N91 O96 156(4) . .
O77 N72 O90 135(4) . .
O3A N95 O1A 86(3) . .
O3A N95 O33 130(4) . .
O1A N95 O33 143(4) . .
O92 N75 O91 150(7) . .
O25 N73 O64 153(5) . .
O27 N74 N102 56(4) . 7_556
O27 N74 N102 31(3) . .
N102 N74 N102 51(3) 7_556 .
O37 N104 O112 133(6) . .
O37 N104 O36 122(6) . .
O112 N104 O36 91(5) . .
N92 O98 O99 95(5) . .
N92 O98 O61 168(5) . 1_565
O99 O98 O61 96(5) . 1_565
O73 N98 O83 160(7) . .
O48 N101 O1D 78(4) . 4_556
O48 N101 O23 154(4) . .
O1D N101 O23 80(3) 4_556 .
O27 N102 O27 103(4) 7_556 .
O27 N102 N74 37(3) 7_556 7_556
O27 N102 N74 124(4) . 7_556
O27 N102 N102 54(3) 7_556 7_556
O27 N102 N102 49(2) . 7_556
N74 N102 N102 82(4) 7_556 7_556
O27 N102 O107 123(4) 7_556 .
O27 N102 O107 133(4) . .
N74 N102 O107 100(3) 7_556 .
N102 N102 O107 171(4) 7_556 .
O27 N102 N74 97(3) 7_556 .
O27 N102 N74 21(2) . .
N74 N102 N74 129(3) 7_556 .
N102 N102 N74 47(3) 7_556 .
O107 N102 N74 131(3) . .
O2I N1I O1I 131(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.47(2) .
C1 C2 1.59(3) .
C2 N2 1.50(2) .
C3 C4 1.29(2) .
C3 N3 1.75(2) .
C4 N4 1.45(2) .
C5 N5 1.29(2) .
C5 C6 1.30(2) .
C6 N6 1.64(2) .
C7 C8 1.18(2) .
C7 N7 1.57(2) .
C8 N8 1.43(2) .
C9 C10 1.43(3) .
C9 N9 1.44(2) .
C10 N10 1.44(2) .
C11 C12 1.34(3) .
C11 N11 1.50(2) .
C12 N12 1.60(2) .
C13 N1 1.492(16) .
C14 N1 1.394(16) .
C15 N2 1.54(2) .
C16 N2 1.557(18) .
C17 N3 1.45(2) .
C18 N3 1.43(2) .
C19 N4 1.59(3) .
C20 N4 1.48(2) .
C21 N5 1.49(3) .
C22 N5 1.58(3) .
C23 N6 1.45(3) .
C24 N6 1.39(2) .
C25 N7 1.51(2) .
C26 N7 1.36(2) .
C27 N8 1.49(2) .
C28 N8 1.33(2) .
C29 N9 1.57(2) .
C30 N9 1.40(2) .
C31 N10 1.407(18) .
C32 N10 1.464(18) .
C33 N11 1.42(2) .
C34 N11 1.43(3) .
C35 N12 1.43(2) .
C36 N12 1.60(3) .
C37 N13 1.344(12) .
C37 C38 1.375(14) .
C38 C88 1.380(15) .
C39 N13 1.343(13) .
C39 C40 1.386(14) .
C40 C88 1.381(14) .
C41 N14 1.352(14) .
C41 C42 1.364(17) .
C42 C91 1.377(18) .
C43 N14 1.355(15) .
C43 C44 1.375(16) .
C44 C91 1.380(17) .
C45 N15 1.338(16) .
C45 C46 1.34(2) .
C46 C94 1.44(2) .
C47 C48 1.33(2) .
C47 N15 1.37(2) .
C48 C94 1.428(19) .
C49 N16 1.320(15) .
C49 C50 1.377(18) .
C50 C106 1.404(17) .
C51 N16 1.339(16) .
C51 C52 1.385(19) .
C52 C106 1.400(16) .
C53 N18 1.340(18) .
C53 C54 1.397(18) .
C54 C103 1.386(17) .
C55 N18 1.346(15) .
C55 C56 1.464(18) .
C56 C103 1.363(18) .
C57 C58 1.33(2) .
C57 N17 1.333(18) .
C58 C97 1.41(2) .
C59 C60 1.36(2) .
C59 N17 1.400(19) .
C60 C97 1.328(19) .
C61 C62 1.367(15) .
C61 C90 1.403(15) .
C62 N20 1.338(14) .
C63 N20 1.315(13) .
C63 C64 1.378(15) .
C64 C90 1.414(16) .
C65 N19 1.330(15) .
C65 C66 1.344(19) .
C66 C102 1.372(19) .
C67 C68 1.364(18) .
C67 C102 1.369(18) .
C68 N19 1.378(17) .
C69 N22 1.340(13) .
C69 C70 1.371(15) .
C70 C108 1.355(16) .
C71 C72 1.369(16) .
C71 C108 1.468(15) .
C72 N22 1.346(14) .
C73 N21 1.364(14) .
C73 C74 1.380(16) .
C74 C89 1.396(15) .
C75 C89 1.355(15) .
C75 C76 1.374(15) .
C76 N21 1.324(13) .
C77 N24 1.39(2) .
C77 C78 1.45(2) .
C78 C100 1.36(2) .
C79 C80 1.323(19) .
C79 C100 1.41(2) .
C80 N24 1.38(2) .
C81 C82 1.33(2) .
C81 N23 1.40(2) .
C82 C96 1.373(18) .
C83 C96 1.36(2) .
C83 C84 1.47(2) .
C84 N23 1.370(18) .
C85 N26 1.345(13) .
C85 N25 1.345(13) .
C85 C88 1.475(14) .
C86 N27 1.306(13) .
C86 N26 1.343(13) .
C86 C89 1.547(15) .
C87 N27 1.340(13) .
C87 N25 1.362(13) .
C87 C90 1.474(15) .
C91 C92 1.540(18) .
C92 N29 1.202(18) .
C92 N28 1.373(19) .
C93 N29 1.330(16) .
C93 N30 1.345(18) .
C93 C94 1.43(2) .
C95 N30 1.271(19) .
C95 N28 1.409(18) .
C95 C96 1.54(2) .
C97 C98 1.45(2) .
C98 N33 1.367(17) .
C98 N31 1.370(18) .
C99 N32 1.321(18) .
C99 N33 1.386(19) .
C99 C100 1.44(2) .
C101 N31 1.331(18) .
C101 N32 1.332(17) .
C101 C102 1.54(2) .
C103 C104 1.472(17) .
C104 N34 1.318(14) .
C104 N36 1.338(16) .
C105 N36 1.328(15) .
C105 N35 1.367(14) .
C105 C106 1.468(18) .
C107 N34 1.328(14) .
C107 N35 1.331(15) .
C107 C108 1.504(16) .
N1 Pd1 2.099(10) .
N2 Pd1 2.048(10) .
N3 Pd2 2.091(17) .
N4 Pd2 2.058(15) .
N5 Pd3 2.059(15) .
N6 Pd3 2.056(15) .
N7 Pd4 2.070(12) .
N8 Pd4 2.079(12) .
N9 Pd5 2.025(11) .
N10 Pd5 2.080(10) .
N11 Pd6 2.087(15) .
N12 Pd6 2.097(15) .
N13 Pd1 2.031(8) .
N14 Pd1 2.034(9) .
N15 Pd2 2.025(14) .
N16 Pd2 2.017(11) .
N17 Pd3 2.042(12) .
N18 Pd3 2.026(11) .
N19 Pd4 1.992(11) .
N20 Pd4 2.065(9) .
N21 Pd5 2.038(9) .
N22 Pd5 2.019(9) .
N23 Pd6 2.023(12) .
N24 Pd6 2.058(12) .
N50 C217 1.36(2) .
N50 C201 1.37(3) .
C217 C211 1.33(2) .
C211 C202 1.43(3) .
C211 C215 1.61(2) .
C215 C213 1.372(19) .
C213 C207 1.53(2) .
C213 N55 1.84(3) .
C207 O2 1.280(19) .
C207 N51 1.307(19) .
N51 C208 1.63(2) .
C201 C202 1.3900 .
C201 C206 1.3900 .
C202 C203 1.3900 .
C203 C204 1.3900 .
C204 C205 1.3900 .
C205 C206 1.3900 .
N53 C216 1.36(2) .
N53 C220 1.44(3) .
C216 C218 1.33(2) .
C218 C221 1.39(3) .
C218 C209 1.63(2) .
C209 C208 1.372(18) .
C208 C214 1.53(2) .
C214 O1 1.278(19) .
C214 N52 1.305(19) .
N52 C212 1.48(3) .
C220 C221 1.3900 .
C220 C225 1.3900 .
C221 C222 1.3900 .
C222 C223 1.3900 .
C223 C224 1.3900 .
C224 C225 1.3900 .
N54 C219 1.48(4) .
C219 O3 1.18(3) .
C219 C212 1.78(5) .
C212 C210 1.60(4) .
N55 C226 1.26(3) .
C226 O4 1.24(3) .
C226 C227 1.31(3) .
N1A O2A 1.12(4) .
N1A O1A 1.41(4) .
N1A O3A 1.46(4) .
O1A N95 1.62(5) .
O3A N95 1.37(5) .
N1B O1B 1.26(4) .
N1B O2B 1.39(4) .
N1B O3B 1.43(5) .
N1C O1C 0.98(5) .
N1C O3C 1.41(6) .
N1D O1D 0.75(6) .
O1D N101 1.58(6) 4_546
O1D O48 1.81(7) 4_546
O2D O3E 1.23(5) 4_546
N1E O2E 0.90(4) .
O3E O2D 1.23(5) 4_556
N1F O3F 0.83(6) .
N1F O1F 0.84(6) .
O1F O3F 1.32(7) .
N1G O1G 1.20(6) .
N1G O3G 1.47(6) .
N1G O1G 1.61(6) 5_556
O1G N1G 1.61(6) 5_556
O2G O3G 1.33(11) .
N1H O3H 1.15(5) .
N1H O2H 1.20(5) .
O1H O2H 1.51(5) .
O33 N95 1.63(5) .
O8 N91 0.90(3) .
O23 N101 1.73(5) .
N92 O98 1.24(5) .
O25 N73 0.78(4) .
O5 N100 1.35(7) .
O29 N103 1.73(6) .
O27 N74 0.84(5) .
O27 N102 1.15(4) 7_556
O27 N102 1.24(4) .
O37 N104 1.44(9) .
O21 N99 0.81(6) .
O36 N59 1.15(4) .
O36 N104 1.86(9) .
N103 O107 0.93(6) .
N61 O47 1.48(4) .
O47 O86 1.81(5) .
O96 N91 1.45(4) .
O64 N73 1.49(4) .
O65 N63 1.06(6) .
O48 N101 1.25(5) .
O48 O1D 1.81(7) 4_556
O61 O98 1.40(6) 1_545
O49 N90 1.33(6) .
O73 N98 1.08(6) .
O77 N72 1.34(4) .
O107 N102 1.60(4) .
O83 N98 1.19(6) .
O90 N72 1.50(5) .
N90 O95 0.99(5) .
O91 N75 1.35(8) .
O92 N75 1.32(8) .
O99 O98 1.39(7) .
N74 N102 1.38(7) 7_556
N74 N102 1.88(7) .
N104 O112 1.68(9) .
O98 O61 1.40(6) 1_565
N101 O1D 1.58(6) 4_556
N102 O27 1.15(4) 7_556
N102 N74 1.38(7) 7_556
N102 N102 1.48(7) 7_556
N1I O2I 1.29(6) .
N1I O1I 1.42(7) .
