#------------------------------------------------------------------------------
#$Date: 2020-05-01 22:51:25 +0300 (Fri, 01 May 2020) $
#$Revision: 251364 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/48/4134854.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_4134854
loop_
_publ_author_name
'Howlader, Prodip'
'Zangrando, Ennio'
'Mukherjee, Partha Sarathi'
_publ_section_title
;
 Self-Assembly of Enantiopure Pd12 Tetrahedral Homochiral Nano-Cages with
 Tetrazole Linkers and Chiral Recognition.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03551
_journal_year                    2020
_chemical_formula_moiety         'C168 H277 N72 Pd12'
_chemical_formula_sum            'C168 H277 N72 Pd12'
_chemical_formula_weight         4582.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-02-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.943(5)
_cell_length_b                   25.029(5)
_cell_length_c                   48.678(10)
_cell_measurement_reflns_used    38562
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.550
_cell_measurement_theta_min      2.930
_cell_volume                     30390(11)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Elettra XRD1 Data Colelction SW'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'rotating crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            244261
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.824
_diffrn_source                   'Elettra Synchrotron, Trieste (Italy)'
_exptl_absorpt_coefficient_mu    0.696
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_description       Block
_exptl_crystal_F_000             9364
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 14143 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.052(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1638
_refine_ls_number_reflns         55917
_refine_ls_number_restraints     2488
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0688P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                38562
_reflns_number_total             55917
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03551_si_002.cif
_cod_data_source_block           Lamda_T1
_cod_database_code               4134854
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C11
 1.5 with sigma of 0.02
 C23-C24
 1.5 with sigma of 0.02
 C13-C12
 1.54 with sigma of 0.02
 C32-C33
 1.54 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Free rotating group:
 N1(N2,C1,C2,C3,C4,C5,C6,C7,C8,C9,C10,N5,N6,C21,C22,C23,C24,C25,C26,C27,C28,
 C29,C30,N7,N8,C31,C32,C33,C34,C35,C36,C37,C38,C39,C40,N9,N10,C41,C42,C43,C44,
 C45,C46,C47,C48,C49,C50,N11,N12,C51,C52,C53,C54,C55,C56,C57,C58,C59,C60,N13,
 N14,C61,C62,C63,C64,C65,C66,C67,C68,C69,C70,N15,N16,C71,C72,C73,C74,C75,C76,
 C77,C78,C79,C80,N17,N18,C81,C82,C83,C85,C86,C87,C88,C89,C90,N19,N20,C91,C92,
 C93,C94,C95,C96,C97,C98,C99,C100,N21,N22,C101,C102,C103,C104,C105,C106,C107,
 C108,C109,C110,N23,N24,C111,C112,C113,C115,C116,C117,C118,C119,C120,N25,N26,
 N27,N28,N29,N30,N31,N32,N33,N34,N35,N36,N37,N38,N39,N40,N41,N42,N43,N44,N45,
 N46,N47,N48,N49,N50,N51,N52,N53,N54,N55,N56,N57,N58,N59,N60,N61,N62,N63,N64,
 N65,N66,N67,N68,N69,N70,N71,N72,C121,C122,C123,C124,C125,C126,C127,C128,C129,
 C130,C131,C132,C133,C134,C135,C136,C137,C138,C139,C140,C141,C142,C143,C144,
 C145,C146,C147,C148,C149,C150,C151,C152,C153,C154,C155,C156,C157,C158,C159,
 C160,C161,C162,C163,C164,C165,C166,C167,C168,C114)
4.b Ternary CH refined with riding coordinates:
 C11(H11), C16(H16), C1(H1), C6(H6), C21(H21), C26(H26), C31(H31), C36(H36),
 C41(H41), C46(H46), C51(H51), C56(H56), C61(H61), C66(H66), C71(H71), C76(H76),
  C81(H81), C86(H86), C91(H91), C96(H96), C101(H101), C106(H106), C111(H111),
 C116(H116)
4.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C15(H15A,H15B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,
 H5B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C32(H32A,
 H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C52(H52A,H52B),
  C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C62(H62A,H62B), C63(H63A,
 H63B), C64(H64A,H64B), C65(H65A,H65B), C72(H72A,H72B), C73(H73A,H73B),
 C74(H74A,H74B), C75(H75A,H75B), C82(H82A,H82B), C83(H83A,H83B), C85(H85A,H85B),
  C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C102(H10G,
 H10H), C103(H10I,H10J), C104(H10K,H10L), C105(H10M,H10N), C112(H11D,H11E),
 C113(H11F,H11G), C115(H11H,H11I), C114(H11S,H11T), C0AA(H0AA,H0AB), C1AA(H1AA,
 H1AB)
4.d Aromatic/amide H refined with riding coordinates:
 C38(H38), C123(H123), C124(H124), C126(H126), C127(H127), C131(H131),
 C132(H132), C134(H134), C135(H135), C139(H139), C140(H140), C142(H142),
 C143(H143), C147(H147), C148(H148), C150(H150), C151(H151), C155(H155),
 C156(H156), C158(H158), C159(H159), C163(H163), C164(H164), C166(H166),
 C167(H167)
4.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
  C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C80(H80A,H80B,H80C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C),
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C97(H97A,H97B,H97C), C98(H98A,H98B,
 H98C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F), C107(H10O,H10P,H10Q),
 C108(H10R,H10S,H10T), C109(H10U,H10V,H10W), C110(H11A,H11B,H11C), C117(H11J,
 H11K,H11L), C118(H11M,H11N,H11O), C119(H11P,H11Q,H11R), C120(H12C,H12D,H12E)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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 0.94042(3) 0.50818(2) 0.49129(2) 0.07357(19) Uani 1 1 d . U . . .
Pd2 Pd 1.01643(3) 0.58428(4) 0.38521(2) 0.1184(3) Uani 1 1 d . U . . .
Pd3 Pd 1.00172(3) 0.35602(3) 0.40686(2) 0.0795(2) Uani 1 1 d . U . . .
Pd4 Pd 0.84874(3) 0.53484(3) 0.23379(2) 0.1012(3) Uani 1 1 d . U . . .
Pd5 Pd 0.70725(3) 0.70958(2) 0.26675(2) 0.06702(16) Uani 1 1 d . U . . .
Pd6 Pd 0.61588(3) 0.50684(2) 0.22820(2) 0.06772(17) Uani 1 1 d . U . . .
Pd7 Pd 0.69656(3) 0.19414(2) 0.43360(2) 0.06392(16) Uani 1 1 d . U . . .
Pd8 Pd 0.66744(3) 0.21005(3) 0.31425(2) 0.07650(19) Uani 1 1 d . U . . .
Pd9 Pd 0.49429(3) 0.26976(2) 0.38710(2) 0.06443(16) Uani 1 1 d . U . . .
Pd10 Pd 0.66968(3) 0.72703(2) 0.47405(2) 0.07532(19) Uani 1 1 d . U . . .
Pd11 Pd 0.53647(3) 0.54099(2) 0.49961(2) 0.06464(16) Uani 1 1 d . U . . .
Pd12 Pd 0.48644(2) 0.67377(2) 0.40232(2) 0.05690(14) Uani 1 1 d . U . . .
N3 N 1.0418(5) 0.6594(5) 0.3920(3) 0.154(2) Uani 1 1 d . U . . .
N4 N 1.0668(5) 0.5850(5) 0.3517(3) 0.146(2) Uani 1 1 d . U . . .
C11 C 1.0890(6) 0.6682(6) 0.3756(4) 0.170(3) Uani 1 1 d D U . . .
H11 H 1.1154 0.6485 0.3866 0.204 Uiso 1 1 calc R . . . .
C12 C 1.1139(8) 0.7282(7) 0.3778(4) 0.226(7) Uani 1 1 d D U . . .
H12A H 1.0867 0.7531 0.3841 0.272 Uiso 1 1 calc R . . . .
H12B H 1.1435 0.7289 0.3907 0.272 Uiso 1 1 calc R . . . .
C13 C 1.1343(13) 0.7443(10) 0.3478(5) 0.301(11) Uani 1 1 d D U . . .
C15 C 1.1387(8) 0.6352(8) 0.3284(5) 0.214(7) Uani 1 1 d . U . . .
H15A H 1.1279 0.6209 0.3107 0.257 Uiso 1 1 calc R . . . .
H15B H 1.1670 0.6128 0.3357 0.257 Uiso 1 1 calc R . . . .
C16 C 1.0926(6) 0.6353(6) 0.3474(4) 0.157(3) Uani 1 1 d . U . . .
H16 H 1.0657 0.6539 0.3363 0.189 Uiso 1 1 calc R . . . .
C17 C 1.0531(6) 0.6699(7) 0.4252(4) 0.166(4) Uani 1 1 d . U . . .
C18 C 0.9998(6) 0.6911(6) 0.3833(3) 0.157(3) Uani 1 1 d . U . . .
H18A H 0.9742 0.6697 0.3735 0.235 Uiso 1 1 calc GR . . . .
H18B H 1.0131 0.7187 0.3714 0.235 Uiso 1 1 calc GR . . . .
H18C H 0.9827 0.7071 0.3990 0.235 Uiso 1 1 calc GR . . . .
C19 C 1.0314(6) 0.5755(7) 0.3250(3) 0.168(4) Uani 1 1 d . U . . .
H19A H 0.9943 0.5725 0.3301 0.252 Uiso 1 1 calc GR . . . .
H19B H 1.0426 0.5432 0.3160 0.252 Uiso 1 1 calc GR . . . .
H19C H 1.0358 0.6051 0.3126 0.252 Uiso 1 1 calc GR . . . .
N1 N 0.94557(4) 0.46356(4) 0.52568(2) 0.0885(15) Uani 1 1 d . U . . .
N2 N 0.95239(4) 0.57311(4) 0.51671(2) 0.0982(16) Uani 1 1 d G U . . .
C1 C 0.97728(4) 0.49863(4) 0.54505(2) 0.101(2) Uani 1 1 d G U . . .
H1 H 1.0150 0.5010 0.5396 0.121 Uiso 1 1 calc R . . . .
C2 C 0.97004(4) 0.47617(5) 0.57879(2) 0.134(4) Uani 1 1 d G U . . .
H2A H 0.9326 0.4768 0.5841 0.160 Uiso 1 1 calc R . . . .
H2B H 0.9831 0.4398 0.5804 0.160 Uiso 1 1 calc R . . . .
C3 C 1.00103(5) 0.51172(5) 0.59640(2) 0.162(4) Uani 1 1 d G U . . .
H3A H 1.0381 0.5119 0.5904 0.194 Uiso 1 1 calc R . . . .
H3B H 1.0001 0.4984 0.6151 0.194 Uiso 1 1 calc R . . . .
C4 C 0.97850(5) 0.57082(5) 0.59583(2) 0.162(5) Uani 1 1 d G U . . .
H4A H 1.0006 0.5939 0.6071 0.194 Uiso 1 1 calc R . . . .
H4B H 0.9422 0.5716 0.6029 0.194 Uiso 1 1 calc R . . . .
C5 C 0.97937(4) 0.59143(5) 0.56365(2) 0.124(3) Uani 1 1 d G U . . .
H5A H 0.9636 0.6268 0.5628 0.149 Uiso 1 1 calc R . . . .
H5B H 1.0164 0.5945 0.5577 0.149 Uiso 1 1 calc R . . . .
C6 C 0.94837(4) 0.55366(4) 0.54279(2) 0.1032(19) Uani 1 1 d G U . . .
H6 H 0.9106 0.5503 0.5481 0.124 Uiso 1 1 calc R . . . .
C7 C 0.89154(4) 0.44405(4) 0.53325(2) 0.093(2) Uani 1 1 d G U . . .
H7A H 0.8669 0.4735 0.5337 0.139 Uiso 1 1 calc GR . . . .
H7B H 0.8929 0.4276 0.5511 0.139 Uiso 1 1 calc GR . . . .
H7C H 0.8797 0.4183 0.5199 0.139 Uiso 1 1 calc GR . . . .
C8 C 0.97894(3) 0.41540(4) 0.52159(2) 0.089(2) Uani 1 1 d G U . . .
H8A H 0.9610 0.3913 0.5093 0.134 Uiso 1 1 calc GR . . . .
H8B H 0.9847 0.3981 0.5390 0.134 Uiso 1 1 calc GR . . . .
H8C H 1.0128 0.4255 0.5138 0.134 Uiso 1 1 calc GR . . . .
C9 C 1.00409(4) 0.59339(4) 0.51098(2) 0.114(3) Uani 1 1 d G U . . .
H9A H 1.0292 0.5644 0.5099 0.171 Uiso 1 1 calc GR . . . .
H9B H 1.0148 0.6174 0.5254 0.171 Uiso 1 1 calc GR . . . .
H9C H 1.0035 0.6122 0.4938 0.171 Uiso 1 1 calc GR . . . .
C10 C 0.91221(4) 0.61560(4) 0.51272(2) 0.098(2) Uani 1 1 d G U . . .
H10A H 0.9149 0.6293 0.4944 0.147 Uiso 1 1 calc GR . . . .
H10B H 0.9186 0.6439 0.5256 0.147 Uiso 1 1 calc GR . . . .
H10C H 0.8770 0.6012 0.5156 0.147 Uiso 1 1 calc GR . . . .
N5 N 1.05257(3) 0.32603(4) 0.37946(2) 0.1056(18) Uani 1 1 d G U . . .
N6 N 1.01474(3) 0.29050(4) 0.42965(2) 0.0958(16) Uani 1 1 d G U . . .
C21 C 1.08615(3) 0.27983(4) 0.39509(2) 0.111(2) Uani 1 1 d G U . . .
H21 H 1.1126 0.2966 0.4072 0.133 Uiso 1 1 calc R . . . .
C22 C 1.11617(3) 0.24083(5) 0.37442(3) 0.126(3) Uani 1 1 d G U . . .
H22A H 1.0900 0.2257 0.3619 0.151 Uiso 1 1 calc R . . . .
H22B H 1.1414 0.2615 0.3636 0.151 Uiso 1 1 calc R . . . .
C23 C 1.14416(4) 0.19859(5) 0.38733(3) 0.153(4) Uani 1 1 d DG U . . .
H23A H 1.1753 0.2124 0.3969 0.183 Uiso 1 1 calc R . . . .
H23B H 1.1563 0.1730 0.3737 0.183 Uiso 1 1 calc R . . . .
C24 C 1.09864(4) 0.16590(4) 0.41177(3) 0.143(4) Uani 1 1 d DG U . . .
H24A H 1.0707 0.1471 0.4018 0.172 Uiso 1 1 calc R . . . .
H24B H 1.1184 0.1400 0.4226 0.172 Uiso 1 1 calc R . . . .
C25 C 1.07489(4) 0.20500(4) 0.42967(3) 0.113(3) Uani 1 1 d G U . . .
H25A H 1.1027 0.2216 0.4407 0.136 Uiso 1 1 calc R . . . .
H25B H 1.0500 0.1874 0.4420 0.136 Uiso 1 1 calc R . . . .
C26 C 1.04443(3) 0.24928(4) 0.41294(2) 0.103(2) Uani 1 1 d G U . . .
H26 H 1.0188 0.2317 0.4006 0.124 Uiso 1 1 calc R . . . .
C27 C 1.02036(3) 0.30293(4) 0.35588(2) 0.121(3) Uani 1 1 d G U . . .
H27A H 1.0072 0.2682 0.3609 0.181 Uiso 1 1 calc GR . . . .
H27B H 1.0428 0.2999 0.3399 0.181 Uiso 1 1 calc GR . . . .
H27C H 0.9907 0.3260 0.3519 0.181 Uiso 1 1 calc GR . . . .
C28 C 1.09041(3) 0.36979(4) 0.36759(2) 0.117(3) Uani 1 1 d G U . . .
H28A H 1.0696 0.3957 0.3577 0.176 Uiso 1 1 calc GR . . . .
H28B H 1.1159 0.3536 0.3554 0.176 Uiso 1 1 calc GR . . . .
H28C H 1.1090 0.3871 0.3824 0.176 Uiso 1 1 calc GR . . . .
C29 C 0.96420(3) 0.26230(3) 0.43898(2) 0.097(2) Uani 1 1 d G U . . .
H29A H 0.9401 0.2878 0.4470 0.146 Uiso 1 1 calc GR . . . .
H29B H 0.9732 0.2356 0.4524 0.146 Uiso 1 1 calc GR . . . .
H29C H 0.9473 0.2456 0.4235 0.146 Uiso 1 1 calc GR . . . .
C30 C 1.05287(3) 0.30796(4) 0.45355(2) 0.102(2) Uani 1 1 d G U . . .
H30A H 1.0894 0.3061 0.4474 0.152 Uiso 1 1 calc GR . . . .
H30B H 1.0480 0.2845 0.4690 0.152 Uiso 1 1 calc GR . . . .
H30C H 1.0446 0.3439 0.4589 0.152 Uiso 1 1 calc GR . . . .
N7 N 0.87399(4) 0.47471(4) 0.20687(2) 0.128(2) Uani 1 1 d G U . . .
N8 N 0.92035(4) 0.56495(4) 0.22397(2) 0.135(2) Uani 1 1 d G U . . .
C31 C 0.95295(4) 0.52199(5) 0.20860(2) 0.144(3) Uani 1 1 d G U . . .
H31 H 0.9715 0.4989 0.2218 0.173 Uiso 1 1 calc R . . . .
C32 C 0.99774(4) 0.55782(5) 0.19079(2) 0.192(5) Uani 1 1 d DG U . . .
H32A H 1.0203 0.5802 0.2022 0.230 Uiso 1 1 calc R . . . .
H32B H 0.9819 0.5784 0.1760 0.230 Uiso 1 1 calc R . . . .
C33 C 1.03063(5) 0.49719(5) 0.17924(2) 0.183(5) Uani 1 1 d DG U . . .
H33A H 1.0643 0.5066 0.1705 0.219 Uiso 1 1 calc R . . . .
H33B H 1.0388 0.4752 0.1951 0.219 Uiso 1 1 calc R . . . .
C34 C 0.99934(5) 0.46715(5) 0.16061(2) 0.188(5) Uani 1 1 d G U . . .
H34A H 1.0199 0.4382 0.1525 0.226 Uiso 1 1 calc R . . . .
H34B H 0.9850 0.4895 0.1461 0.226 Uiso 1 1 calc R . . . .
C35 C 0.95686(5) 0.44684(5) 0.17840(2) 0.173(4) Uani 1 1 d G U . . .
H35A H 0.9726 0.4252 0.1928 0.208 Uiso 1 1 calc R . . . .
H35B H 0.9331 0.4242 0.1677 0.208 Uiso 1 1 calc R . . . .
C36 C 0.92382(4) 0.49258(5) 0.19159(2) 0.142(3) Uani 1 1 d G U . . .
H36 H 0.9120 0.5161 0.1767 0.170 Uiso 1 1 calc R . . . .
C37 C 0.90927(4) 0.61667(4) 0.21014(2) 0.135(3) Uani 1 1 d G U . . .
H37A H 0.8730 0.6308 0.2101 0.162 Uiso 1 1 calc R . . . .
H37B H 0.9335 0.6294 0.1960 0.162 Uiso 1 1 calc R . . . .
C38 C 0.93939(4) 0.58553(4) 0.24498(2) 0.141(3) Uani 1 1 d G U . . .
H38 H 0.9548 0.5861 0.2624 0.169 Uiso 1 1 calc R . . . .
C39 C 0.83282(4) 0.45204(4) 0.18506(2) 0.148(3) Uani 1 1 d G U . . .
H39A H 0.8082 0.4282 0.1940 0.222 Uiso 1 1 calc GR . . . .
H39B H 0.8519 0.4330 0.1710 0.222 Uiso 1 1 calc GR . . . .
H39C H 0.8133 0.4811 0.1769 0.222 Uiso 1 1 calc GR . . . .
C40 C 0.88562(4) 0.42547(4) 0.22558(2) 0.131(3) Uani 1 1 d G U . . .
H40A H 0.9226 0.4259 0.2311 0.196 Uiso 1 1 calc GR . . . .
H40B H 0.8783 0.3932 0.2156 0.196 Uiso 1 1 calc GR . . . .
H40C H 0.8631 0.4270 0.2416 0.196 Uiso 1 1 calc GR . . . .
N9 N 0.75558(4) 0.77380(3) 0.26584(2) 0.0808(14) Uani 1 1 d G U . . .
N10 N 0.64559(4) 0.76166(3) 0.26236(2) 0.0786(14) Uani 1 1 d G U . . .
C41 C 0.66682(4) 0.81904(3) 0.26796(2) 0.0833(17) Uani 1 1 d G U . . .
H41 H 0.6679 0.8258 0.2878 0.100 Uiso 1 1 calc R . . . .
C42 C 0.63212(5) 0.86099(3) 0.25380(2) 0.100(3) Uani 1 1 d G U . . .
H42A H 0.5948 0.8570 0.2591 0.120 Uiso 1 1 calc R . . . .
H42B H 0.6348 0.8578 0.2340 0.120 Uiso 1 1 calc R . . . .
C43 C 0.65610(5) 0.91989(3) 0.26430(2) 0.113(3) Uani 1 1 d G U . . .
H43A H 0.6334 0.9491 0.2583 0.135 Uiso 1 1 calc R . . . .
H43B H 0.6596 0.9211 0.2841 0.135 Uiso 1 1 calc R . . . .
C44 C 0.71275(5) 0.92187(3) 0.24981(2) 0.118(3) Uani 1 1 d G U . . .
H44A H 0.7088 0.9162 0.2302 0.141 Uiso 1 1 calc R . . . .
H44B H 0.7292 0.9566 0.2527 0.141 Uiso 1 1 calc R . . . .
C45 C 0.74817(5) 0.87780(3) 0.26232(2) 0.104(3) Uani 1 1 d G U . . .
H45A H 0.7507 0.8827 0.2820 0.125 Uiso 1 1 calc R . . . .
H45B H 0.7840 0.8800 0.2547 0.125 Uiso 1 1 calc R . . . .
C46 C 0.72359(4) 0.82163(3) 0.25592(2) 0.0823(17) Uani 1 1 d G U . . .
H46 H 0.7203 0.8186 0.2359 0.099 Uiso 1 1 calc R . . . .
C47 C 0.62615(4) 0.75201(3) 0.23297(2) 0.087(2) Uani 1 1 d G U . . .
H47A H 0.6565 0.7478 0.2210 0.131 Uiso 1 1 calc GR . . . .
H47B H 0.6051 0.7819 0.2270 0.131 Uiso 1 1 calc GR . . . .
H47C H 0.6046 0.7202 0.2324 0.131 Uiso 1 1 calc GR . . . .
C48 C 0.60040(4) 0.75379(3) 0.28152(2) 0.084(2) Uani 1 1 d G U . . .
H48A H 0.5769 0.7267 0.2744 0.127 Uiso 1 1 calc GR . . . .
H48B H 0.5810 0.7867 0.2835 0.127 Uiso 1 1 calc GR . . . .
H48C H 0.6139 0.7428 0.2991 0.127 Uiso 1 1 calc GR . . . .
C49 C 0.77416(4) 0.78117(3) 0.29669(2) 0.089(2) Uani 1 1 d G U . . .
H49A H 0.7496 0.7630 0.3086 0.134 Uiso 1 1 calc GR . . . .
H49B H 0.7747 0.8185 0.3012 0.134 Uiso 1 1 calc GR . . . .
H49C H 0.8094 0.7665 0.2990 0.134 Uiso 1 1 calc GR . . . .
C50 C 0.80247(4) 0.76797(3) 0.24891(2) 0.091(2) Uani 1 1 d G U . . .
H50A H 0.8303 0.7508 0.2593 0.136 Uiso 1 1 calc GR . . . .
H50B H 0.8145 0.8026 0.2431 0.136 Uiso 1 1 calc GR . . . .
H50C H 0.7939 0.7467 0.2331 0.136 Uiso 1 1 calc GR . . . .
N11 N 0.54096(4) 0.52957(4) 0.21990(2) 0.0747(13) Uani 1 1 d G U . . .
N12 N 0.59938(4) 0.44214(4) 0.20399(2) 0.0825(14) Uani 1 1 d G U . . .
C51 C 0.51939(4) 0.49442(4) 0.19580(2) 0.0785(16) Uani 1 1 d G U . . .
H51 H 0.5334 0.5086 0.1785 0.094 Uiso 1 1 calc R . . . .
C52 C 0.45620(4) 0.49343(4) 0.19414(2) 0.087(2) Uani 1 1 d G U . . .
H52A H 0.4415 0.4789 0.2110 0.104 Uiso 1 1 calc R . . . .
H52B H 0.4426 0.5295 0.1919 0.104 Uiso 1 1 calc R . . . .
C53 C 0.43914(5) 0.45893(5) 0.16971(2) 0.090(2) Uani 1 1 d G U . . .
H53A H 0.4004 0.4561 0.1695 0.108 Uiso 1 1 calc R . . . .
H53B H 0.4502 0.4762 0.1528 0.108 Uiso 1 1 calc R . . . .
C54 C 0.46299(5) 0.40379(5) 0.17086(2) 0.098(2) Uani 1 1 d G U . . .
H54A H 0.4538 0.3848 0.1541 0.117 Uiso 1 1 calc R . . . .
H54B H 0.4472 0.3845 0.1861 0.117 Uiso 1 1 calc R . . . .
C55 C 0.52350(5) 0.40382(4) 0.17412(2) 0.098(2) Uani 1 1 d G U . . .
H55A H 0.5399 0.4176 0.1575 0.118 Uiso 1 1 calc R . . . .
H55B H 0.5359 0.3675 0.1767 0.118 Uiso 1 1 calc R . . . .
C56 C 0.54197(4) 0.44012(4) 0.20012(2) 0.0817(16) Uani 1 1 d G U . . .
H56 H 0.5258 0.4251 0.2168 0.098 Uiso 1 1 calc R . . . .
C57 C 0.50660(4) 0.52199(3) 0.24619(2) 0.084(2) Uani 1 1 d G U . . .
H57A H 0.5053 0.4848 0.2509 0.127 Uiso 1 1 calc GR . . . .
H57B H 0.4709 0.5348 0.2429 0.127 Uiso 1 1 calc GR . . . .
H57C H 0.5223 0.5417 0.2611 0.127 Uiso 1 1 calc GR . . . .
C58 C 0.53954(4) 0.58569(4) 0.20952(2) 0.078(2) Uani 1 1 d G U . . .
H58A H 0.5335 0.6097 0.2246 0.117 Uiso 1 1 calc GR . . . .
H58B H 0.5111 0.5894 0.1964 0.117 Uiso 1 1 calc GR . . . .
H58C H 0.5731 0.5941 0.2009 0.117 Uiso 1 1 calc GR . . . .
C59 C 0.61842(4) 0.39097(4) 0.21717(2) 0.085(2) Uani 1 1 d G U . . .
H59A H 0.6568 0.3916 0.2187 0.128 Uiso 1 1 calc GR . . . .
H59B H 0.6077 0.3611 0.2060 0.128 Uiso 1 1 calc GR . . . .
H59C H 0.6028 0.3876 0.2351 0.128 Uiso 1 1 calc GR . . . .
C60 C 0.63367(5) 0.44547(4) 0.17753(2) 0.091(2) Uani 1 1 d G U . . .
H60A H 0.6160 0.4680 0.1644 0.136 Uiso 1 1 calc GR . . . .
H60B H 0.6380 0.4103 0.1699 0.136 Uiso 1 1 calc GR . . . .
H60C H 0.6682 0.4601 0.1819 0.136 Uiso 1 1 calc GR . . . .
N13 N 0.67227(4) 0.17518(3) 0.47261(2) 0.0878(16) Uani 1 1 d G U . . .
N14 N 0.75965(4) 0.14382(3) 0.44011(2) 0.0784(14) Uani 1 1 d G U . . .
C61 C 0.76080(4) 0.13074(3) 0.47063(2) 0.0883(18) Uani 1 1 d G U . . .
H61 H 0.7790 0.1593 0.4808 0.106 Uiso 1 1 calc R . . . .
C62 C 0.79089(5) 0.07688(3) 0.47478(2) 0.110(3) Uani 1 1 d G U . . .
H62A H 0.8265 0.0781 0.4668 0.132 Uiso 1 1 calc R . . . .
H62B H 0.7711 0.0473 0.4668 0.132 Uiso 1 1 calc R . . . .
C63 C 0.79383(5) 0.07165(3) 0.50964(2) 0.135(3) Uani 1 1 d G U . . .
H63A H 0.8056 0.1047 0.5181 0.162 Uiso 1 1 calc R . . . .
H63B H 0.8172 0.0427 0.5154 0.162 Uiso 1 1 calc R . . . .
C64 C 0.72640(5) 0.05795(3) 0.51703(2) 0.145(4) Uani 1 1 d G U . . .
H64A H 0.7104 0.0339 0.5037 0.174 Uiso 1 1 calc R . . . .
H64B H 0.7216 0.0437 0.5354 0.174 Uiso 1 1 calc R . . . .
C65 C 0.70247(5) 0.12189(3) 0.51402(2) 0.131(3) Uani 1 1 d G U . . .
H65A H 0.6666 0.1256 0.5215 0.157 Uiso 1 1 calc R . . . .
H65B H 0.7261 0.1479 0.5224 0.157 Uiso 1 1 calc R . . . .
C66 C 0.70330(4) 0.12529(3) 0.48060(2) 0.0973(19) Uani 1 1 d G U . . .
H66 H 0.6865 0.0935 0.4726 0.117 Uiso 1 1 calc R . . . .
C67 C 0.75368(4) 0.09864(2) 0.42195(2) 0.087(2) Uani 1 1 d G U . . .
H67A H 0.7338 0.0710 0.4311 0.130 Uiso 1 1 calc GR . . . .
H67B H 0.7884 0.0853 0.4170 0.130 Uiso 1 1 calc GR . . . .
H67C H 0.7348 0.1095 0.4057 0.130 Uiso 1 1 calc GR . . . .
C68 C 0.81413(4) 0.17390(3) 0.43459(2) 0.079(2) Uani 1 1 d G U . . .
H68A H 0.8172 0.1818 0.4154 0.119 Uiso 1 1 calc GR . . . .
H68B H 0.8435 0.1516 0.4401 0.119 Uiso 1 1 calc GR . . . .
H68C H 0.8148 0.2066 0.4449 0.119 Uiso 1 1 calc GR . . . .
C69 C 0.61178(4) 0.16100(3) 0.47204(2) 0.096(2) Uani 1 1 d G U . . .
H69A H 0.5919 0.1906 0.4648 0.144 Uiso 1 1 calc GR . . . .
H69B H 0.5997 0.1534 0.4904 0.144 Uiso 1 1 calc GR . . . .
H69C H 0.6063 0.1302 0.4606 0.144 Uiso 1 1 calc GR . . . .
C70 C 0.68200(4) 0.22084(3) 0.48898(2) 0.095(2) Uani 1 1 d G U . . .
H70A H 0.7141 0.2383 0.4828 0.142 Uiso 1 1 calc GR . . . .
H70B H 0.6862 0.2102 0.5078 0.142 Uiso 1 1 calc GR . . . .
H70C H 0.6523 0.2450 0.4875 0.142 Uiso 1 1 calc GR . . . .
N15 N 0.72201(4) 0.15662(3) 0.30013(2) 0.1076(19) Uani 1 1 d G U . . .
N16 N 0.63055(4) 0.20023(3) 0.27688(2) 0.0928(16) Uani 1 1 d G U . . .
C71 C 0.69373(5) 0.12662(3) 0.27547(2) 0.120(2) Uani 1 1 d G U . . .
H71 H 0.6674 0.1022 0.2835 0.144 Uiso 1 1 calc R . . . .
C72 C 0.73141(5) 0.09303(3) 0.25809(2) 0.153(4) Uani 1 1 d G U . . .
H72A H 0.7476 0.0655 0.2694 0.184 Uiso 1 1 calc R . . . .
H72B H 0.7599 0.1154 0.2508 0.184 Uiso 1 1 calc R . . . .
C73 C 0.69875(6) 0.06555(3) 0.23287(2) 0.158(4) Uani 1 1 d G U . . .
H73A H 0.7230 0.0461 0.2209 0.189 Uiso 1 1 calc R . . . .
H73B H 0.6718 0.0411 0.2398 0.189 Uiso 1 1 calc R . . . .
C74 C 0.67325(5) 0.11085(4) 0.21786(2) 0.142(4) Uani 1 1 d G U . . .
H74A H 0.7012 0.1344 0.2111 0.171 Uiso 1 1 calc R . . . .
H74B H 0.6542 0.0968 0.2021 0.171 Uiso 1 1 calc R . . . .
C75 C 0.63549(5) 0.14238(3) 0.23474(2) 0.118(3) Uani 1 1 d G U . . .
H75A H 0.6074 0.1190 0.2414 0.142 Uiso 1 1 calc R . . . .
H75B H 0.6189 0.1694 0.2233 0.142 Uiso 1 1 calc R . . . .
C76 C 0.66185(5) 0.16930(3) 0.25896(2) 0.104(2) Uani 1 1 d G U . . .
H76 H 0.6887 0.1936 0.2512 0.124 Uiso 1 1 calc R . . . .
C77 C 0.76429(4) 0.18906(3) 0.29440(2) 0.111(3) Uani 1 1 d G U . . .
H77A H 0.7559 0.2109 0.2788 0.167 Uiso 1 1 calc GR . . . .
H77B H 0.7953 0.1677 0.2904 0.167 Uiso 1 1 calc GR . . . .
H77C H 0.7715 0.2115 0.3100 0.167 Uiso 1 1 calc GR . . . .
C78 C 0.73501(4) 0.11108(3) 0.31869(2) 0.117(3) Uani 1 1 d G U . . .
H78A H 0.7633 0.1213 0.3310 0.175 Uiso 1 1 calc GR . . . .
H78B H 0.7463 0.0810 0.3079 0.175 Uiso 1 1 calc GR . . . .
H78C H 0.7038 0.1016 0.3291 0.175 Uiso 1 1 calc GR . . . .
C79 C 0.62077(4) 0.25579(3) 0.26357(2) 0.095(2) Uani 1 1 d G U . . .
H79A H 0.5996 0.2774 0.2757 0.142 Uiso 1 1 calc GR . . . .
H79B H 0.6021 0.2513 0.2465 0.142 Uiso 1 1 calc GR . . . .
H79C H 0.6546 0.2730 0.2603 0.142 Uiso 1 1 calc GR . . . .
C80 C 0.57782(4) 0.17383(3) 0.28125(2) 0.105(2) Uani 1 1 d G U . . .
H80A H 0.5834 0.1376 0.2871 0.157 Uiso 1 1 calc GR . . . .
H80B H 0.5579 0.1739 0.2644 0.157 Uiso 1 1 calc GR . . . .
H80C H 0.5581 0.1928 0.2951 0.157 Uiso 1 1 calc GR . . . .
N17 N 0.42877(3) 0.26870(3) 0.36131(2) 0.0858(15) Uani 1 1 d G U . . .
N18 N 0.44349(3) 0.25437(3) 0.41774(2) 0.0815(14) Uani 1 1 d G U . . .
C81 C 0.38547(3) 0.23772(4) 0.37662(2) 0.1006(19) Uani 1 1 d G U . . .
H81 H 0.3936 0.1994 0.3768 0.121 Uiso 1 1 calc R . . . .
C82 C 0.33290(3) 0.24856(4) 0.36118(2) 0.135(3) Uani 1 1 d G U . . .
H82A H 0.3359 0.2385 0.3420 0.162 Uiso 1 1 calc R . . . .
H82B H 0.3230 0.2860 0.3623 0.162 Uiso 1 1 calc R . . . .
C83 C 0.28573(3) 0.20793(4) 0.37840(3) 0.158(4) Uani 1 1 d G U . . .
H83A H 0.2514 0.2059 0.3691 0.190 Uiso 1 1 calc R . . . .
H83B H 0.2991 0.1724 0.3825 0.190 Uiso 1 1 calc R . . . .
C85 C 0.34171(3) 0.23055(4) 0.42157(2) 0.133(3) Uani 1 1 d G U . . .
H85A H 0.3423 0.2389 0.4410 0.159 Uiso 1 1 calc R . . . .
H85B H 0.3460 0.1923 0.4193 0.159 Uiso 1 1 calc R . . . .
C86 C 0.38640(3) 0.26102(4) 0.40631(2) 0.0969(19) Uani 1 1 d G U . . .
H86 H 0.3773 0.2991 0.4057 0.116 Uiso 1 1 calc R . . . .
C87 C 0.41718(3) 0.32933(3) 0.35446(2) 0.090(2) Uani 1 1 d G U . . .
H87A H 0.3995 0.3458 0.3698 0.136 Uiso 1 1 calc GR . . . .
H87B H 0.3946 0.3316 0.3385 0.136 Uiso 1 1 calc GR . . . .
H87C H 0.4504 0.3474 0.3509 0.136 Uiso 1 1 calc GR . . . .
C88 C 0.44055(3) 0.24114(3) 0.33542(2) 0.096(2) Uani 1 1 d G U . . .
H88A H 0.4596 0.2648 0.3234 0.144 Uiso 1 1 calc GR . . . .
H88B H 0.4076 0.2303 0.3269 0.144 Uiso 1 1 calc GR . . . .
H88C H 0.4622 0.2102 0.3391 0.144 Uiso 1 1 calc GR . . . .
C89 C 0.45050(3) 0.28959(3) 0.44290(2) 0.084(2) Uani 1 1 d G U . . .
H89A H 0.4851 0.2832 0.4509 0.126 Uiso 1 1 calc GR . . . .
H89B H 0.4231 0.2814 0.4561 0.126 Uiso 1 1 calc GR . . . .
H89C H 0.4478 0.3264 0.4376 0.126 Uiso 1 1 calc GR . . . .
C90 C 0.45177(4) 0.19644(3) 0.42845(2) 0.089(2) Uani 1 1 d G U . . .
H90A H 0.4354 0.1717 0.4159 0.133 Uiso 1 1 calc GR . . . .
H90B H 0.4355 0.1929 0.4462 0.133 Uiso 1 1 calc GR . . . .
H90C H 0.4894 0.1890 0.4298 0.133 Uiso 1 1 calc GR . . . .
N19 N 0.68280(4) 0.80618(3) 0.46351(2) 0.0967(17) Uani 1 1 d G U . . .
N20 N 0.71296(4) 0.74080(3) 0.50879(2) 0.1052(18) Uani 1 1 d G U . . .
C91 C 0.70904(5) 0.83314(3) 0.48967(2) 0.109(2) Uani 1 1 d G U . . .
H91 H 0.6811 0.8455 0.5023 0.131 Uiso 1 1 calc R . . . .
C92 C 0.74293(5) 0.88258(3) 0.47850(2) 0.135(4) Uani 1 1 d G U . . .
H92A H 0.7693 0.8705 0.4653 0.163 Uiso 1 1 calc R . . . .
H92B H 0.7194 0.9081 0.4695 0.163 Uiso 1 1 calc R . . . .
C93 C 0.77165(5) 0.90962(3) 0.50381(2) 0.180(5) Uani 1 1 d G U . . .
H93A H 0.7941 0.9386 0.4973 0.216 Uiso 1 1 calc R . . . .
H93B H 0.7448 0.9246 0.5160 0.216 Uiso 1 1 calc R . . . .
C94 C 0.80440(5) 0.87154(3) 0.51896(2) 0.195(5) Uani 1 1 d G U . . .
H94A H 0.8201 0.8893 0.5348 0.234 Uiso 1 1 calc R . . . .
H94B H 0.8334 0.8594 0.5073 0.234 Uiso 1 1 calc R . . . .
C95 C 0.77050(5) 0.82097(3) 0.52918(2) 0.162(4) Uani 1 1 d G U . . .
H95A H 0.7938 0.7955 0.5383 0.194 Uiso 1 1 calc R . . . .
H95B H 0.7431 0.8322 0.5421 0.194 Uiso 1 1 calc R . . . .
C96 C 0.74405(4) 0.79471(3) 0.50327(2) 0.114(2) Uani 1 1 d G U . . .
H96 H 0.7731 0.7865 0.4904 0.137 Uiso 1 1 calc R . . . .
C97 C 0.72524(4) 0.80430(2) 0.43803(2) 0.100(2) Uani 1 1 d G U . . .
H97A H 0.7568 0.7851 0.4435 0.150 Uiso 1 1 calc GR . . . .
H97B H 0.7349 0.8401 0.4329 0.150 Uiso 1 1 calc GR . . . .
H97C H 0.7090 0.7866 0.4226 0.150 Uiso 1 1 calc GR . . . .
C98 C 0.63266(4) 0.83263(3) 0.45726(2) 0.098(2) Uani 1 1 d G U . . .
H98A H 0.6241 0.8275 0.4382 0.147 Uiso 1 1 calc GR . . . .
H98B H 0.6360 0.8701 0.4610 0.147 Uiso 1 1 calc GR . . . .
H98C H 0.6046 0.8178 0.4684 0.147 Uiso 1 1 calc GR . . . .
C99 C 0.75349(4) 0.69978(3) 0.51552(2) 0.107(3) Uani 1 1 d G U . . .
H99A H 0.7367 0.6653 0.5163 0.160 Uiso 1 1 calc GR . . . .
H99B H 0.7693 0.7078 0.5330 0.160 Uiso 1 1 calc GR . . . .
H99C H 0.7808 0.6996 0.5016 0.160 Uiso 1 1 calc GR . . . .
C100 C 0.67356(4) 0.74399(3) 0.52967(2) 0.120(3) Uani 1 1 d G U . . .
H10D H 0.6445 0.7661 0.5235 0.180 Uiso 1 1 calc GR . . . .
H10E H 0.6891 0.7592 0.5459 0.180 Uiso 1 1 calc GR . . . .
H10F H 0.6604 0.7088 0.5337 0.180 Uiso 1 1 calc GR . . . .
N21 N 0.56182(4) 0.52366(4) 0.53871(2) 0.0853(15) Uani 1 1 d G U . . .
N22 N 0.47033(3) 0.49798(4) 0.50874(2) 0.0759(13) Uani 1 1 d G U . . .
C101 C 0.51188(4) 0.50474(4) 0.55431(2) 0.0908(18) Uani 1 1 d G U . . .
H101 H 0.4897 0.5358 0.5589 0.109 Uiso 1 1 calc R . . . .
C102 C 0.52558(4) 0.47426(4) 0.58069(2) 0.106(3) Uani 1 1 d G U . . .
H10G H 0.5506 0.4460 0.5760 0.127 Uiso 1 1 calc R . . . .
H10H H 0.5441 0.4986 0.5930 0.127 Uiso 1 1 calc R . . . .
C103 C 0.48011(5) 0.45009(5) 0.59598(2) 0.114(3) Uani 1 1 d G U . . .
H10I H 0.4566 0.4779 0.6029 0.136 Uiso 1 1 calc R . . . .
H10J H 0.4935 0.4298 0.6115 0.136 Uiso 1 1 calc R . . . .
C104 C 0.44794(4) 0.41186(5) 0.57569(2) 0.133(4) Uani 1 1 d G U . . .
H10K H 0.4702 0.3816 0.5706 0.159 Uiso 1 1 calc R . . . .
H10L H 0.4162 0.3983 0.5848 0.159 Uiso 1 1 calc R . . . .
C105 C 0.43134(4) 0.44333(4) 0.54931(2) 0.117(3) Uani 1 1 d G U . . .
H10M H 0.4129 0.4194 0.5368 0.140 Uiso 1 1 calc R . . . .
H10N H 0.4067 0.4717 0.5543 0.140 Uiso 1 1 calc R . . . .
C106 C 0.48001(4) 0.46755(4) 0.53476(2) 0.0864(18) Uani 1 1 d G U . . .
H106 H 0.5039 0.4378 0.5301 0.104 Uiso 1 1 calc R . . . .
C107 C 0.60505(4) 0.48485(4) 0.53643(2) 0.093(2) Uani 1 1 d G U . . .
H10O H 0.5902 0.4497 0.5342 0.140 Uiso 1 1 calc GR . . . .
H10P H 0.6266 0.4859 0.5528 0.140 Uiso 1 1 calc GR . . . .
H10Q H 0.6269 0.4933 0.5208 0.140 Uiso 1 1 calc GR . . . .
C108 C 0.58295(4) 0.57027(4) 0.55354(2) 0.085(2) Uani 1 1 d G U . . .
H10R H 0.6166 0.5808 0.5456 0.128 Uiso 1 1 calc GR . . . .
H10S H 0.5882 0.5612 0.5725 0.128 Uiso 1 1 calc GR . . . .
H10T H 0.5579 0.5993 0.5522 0.128 Uiso 1 1 calc GR . . . .
C109 C 0.45250(3) 0.45842(4) 0.48655(2) 0.0734(18) Uani 1 1 d G U . . .
H10U H 0.4445 0.4775 0.4699 0.110 Uiso 1 1 calc GR . . . .
H10V H 0.4211 0.4397 0.4927 0.110 Uiso 1 1 calc GR . . . .
H10W H 0.4808 0.4333 0.4831 0.110 Uiso 1 1 calc GR . . . .
C110 C 0.42272(3) 0.53714(4) 0.51146(2) 0.085(2) Uani 1 1 d G U . . .
H11A H 0.4250 0.5555 0.5287 0.128 Uiso 1 1 calc GR . . . .
H11B H 0.3896 0.5176 0.5106 0.128 Uiso 1 1 calc GR . . . .
H11C H 0.4239 0.5626 0.4967 0.128 Uiso 1 1 calc GR . . . .
N23 N 0.41027(3) 0.65230(3) 0.39195(2) 0.0640(12) Uani 1 1 d G U . . .
N24 N 0.47627(3) 0.73933(3) 0.37724(2) 0.0639(12) Uani 1 1 d G U . . .
C111 C 0.38338(3) 0.70035(4) 0.37707(2) 0.0646(14) Uani 1 1 d G U . . .
H111 H 0.3719 0.7252 0.3915 0.077 Uiso 1 1 calc R . . . .
C112 C 0.33298(3) 0.68576(4) 0.36076(2) 0.087(2) Uani 1 1 d G U . . .
H11D H 0.3415 0.6588 0.3471 0.105 Uiso 1 1 calc R . . . .
H11E H 0.3059 0.6714 0.3730 0.105 Uiso 1 1 calc R . . . .
C113 C 0.31203(3) 0.73575(4) 0.34679(2) 0.102(3) Uani 1 1 d G U . . .
H11F H 0.2814 0.7259 0.3356 0.122 Uiso 1 1 calc R . . . .
H11G H 0.2994 0.7601 0.3609 0.122 Uiso 1 1 calc R . . . .
C115 C 0.39921(4) 0.77937(3) 0.34872(2) 0.094(3) Uani 1 1 d G U . . .
H11H H 0.4255 0.7993 0.3382 0.113 Uiso 1 1 calc R . . . .
H11I H 0.3868 0.8021 0.3635 0.113 Uiso 1 1 calc R . . . .
C116 C 0.42628(3) 0.72841(3) 0.36109(2) 0.0668(14) Uani 1 1 d G U . . .
H116 H 0.4362 0.7052 0.3457 0.080 Uiso 1 1 calc R . . . .
C117 C 0.41097(3) 0.60411(3) 0.37487(2) 0.0703(18) Uani 1 1 d G U . . .
H11J H 0.4280 0.6119 0.3576 0.105 Uiso 1 1 calc GR . . . .
H11K H 0.3749 0.5924 0.3716 0.105 Uiso 1 1 calc GR . . . .
H11L H 0.4305 0.5764 0.3841 0.105 Uiso 1 1 calc GR . . . .
C118 C 0.37728(3) 0.64016(4) 0.41742(2) 0.0759(19) Uani 1 1 d G U . . .
H11M H 0.3882 0.6064 0.4249 0.114 Uiso 1 1 calc GR . . . .
H11N H 0.3400 0.6387 0.4126 0.114 Uiso 1 1 calc GR . . . .
H11O H 0.3828 0.6677 0.4308 0.114 Uiso 1 1 calc GR . . . .
C119 C 0.52113(3) 0.74856(3) 0.35925(2) 0.0676(17) Uani 1 1 d G U . . .
H11P H 0.5532 0.7524 0.3700 0.101 Uiso 1 1 calc GR . . . .
H11Q H 0.5151 0.7806 0.3489 0.101 Uiso 1 1 calc GR . . . .
H11R H 0.5250 0.7188 0.3469 0.101 Uiso 1 1 calc GR . . . .
C120 C 0.46947(4) 0.78625(3) 0.39625(2) 0.0731(18) Uani 1 1 d G U . . .
H12C H 0.4435 0.7777 0.4101 0.110 Uiso 1 1 calc GR . . . .
H12D H 0.4574 0.8167 0.3859 0.110 Uiso 1 1 calc GR . . . .
H12E H 0.5032 0.7944 0.4048 0.110 Uiso 1 1 calc GR . . . .
N25 N 0.93595(3) 0.55391(3) 0.45726(2) 0.0786(14) Uani 1 1 d G U . . .
N26 N 0.98012(3) 0.55481(4) 0.44202(2) 0.100(2) Uani 1 1 d G U . . .
N27 N 0.96669(3) 0.57942(3) 0.41888(2) 0.0982(17) Uani 1 1 d G U . . .
N28 N 0.91586(3) 0.59636(3) 0.41832(2) 0.0864(17) Uani 1 1 d G U . . .
N29 N 0.99323(2) 0.50965(4) 0.37747(2) 0.1034(16) Uani 1 1 d G U . . .
N30 N 1.01515(2) 0.46787(4) 0.39170(2) 0.098(2) Uani 1 1 d G U . . .
N31 N 0.99094(2) 0.42606(4) 0.38536(2) 0.0864(15) Uani 1 1 d G U . . .
N32 N 0.95089(2) 0.43304(3) 0.36794(2) 0.0940(19) Uani 1 1 d G U . . .
N33 N 0.95186(3) 0.38866(3) 0.43523(2) 0.0733(13) Uani 1 1 d G U . . .
N34 N 0.97210(3) 0.42449(4) 0.45215(2) 0.0727(15) Uani 1 1 d G U . . .
N35 N 0.93191(3) 0.44354(3) 0.46698(2) 0.0649(12) Uani 1 1 d G U . . .
N36 N 0.88453(3) 0.42351(3) 0.45919(2) 0.0611(13) Uani 1 1 d G U . . .
N37 N 0.82072(3) 0.59295(3) 0.25895(2) 0.0928(16) Uani 1 1 d G U . . .
N38 N 0.78721(4) 0.63002(3) 0.24852(2) 0.0772(15) Uani 1 1 d G U . . .
N39 N 0.76684(3) 0.65726(3) 0.27047(2) 0.0790(14) Uani 1 1 d G U . . .
N40 N 0.78926(3) 0.63910(3) 0.29358(2) 0.0929(19) Uani 1 1 d G U . . .
N41 N 0.66022(3) 0.64427(3) 0.26810(2) 0.0651(12) Uani 1 1 d G U . . .
N42 N 0.65397(4) 0.61536(3) 0.24558(2) 0.0733(16) Uani 1 1 d G U . . .
N43 N 0.62924(3) 0.57110(3) 0.25290(2) 0.0701(14) Uani 1 1 d G U . . .
N44 N 0.61867(3) 0.56938(3) 0.27941(2) 0.0636(14) Uani 1 1 d G U . . .
N45 N 0.69228(4) 0.48689(3) 0.23830(2) 0.0719(13) Uani 1 1 d G U . . .
N46 N 0.73263(4) 0.51413(4) 0.22655(2) 0.0772(17) Uani 1 1 d G U . . .
N47 N 0.77656(4) 0.49955(3) 0.23898(2) 0.0871(16) Uani 1 1 d G U . . .
N48 N 0.76758(3) 0.46628(3) 0.25917(2) 0.0758(17) Uani 1 1 d G U . . .
N49 N 0.71711(3) 0.21437(2) 0.39460(2) 0.0668(13) Uani 1 1 d G U . . .
N50 N 0.68940(4) 0.19174(2) 0.37336(2) 0.0724(15) Uani 1 1 d G U . . .
N51 N 0.70508(4) 0.21826(2) 0.35120(2) 0.0697(13) Uani 1 1 d G U . . .
N52 N 0.74143(3) 0.25664(2) 0.35646(2) 0.0672(14) Uani 1 1 d G U . . .
N53 N 0.61166(3) 0.26099(2) 0.32952(2) 0.0689(13) Uani 1 1 d G U . . .
N54 N 0.57421(3) 0.23997(2) 0.34685(2) 0.0723(16) Uani 1 1 d G U . . .
N55 N 0.54689(3) 0.28086(3) 0.35601(2) 0.0656(13) Uani 1 1 d G U . . .
N56 N 0.56356(3) 0.32685(3) 0.34670(2) 0.0690(15) Uani 1 1 d G U . . .
N57 N 0.55958(3) 0.27337(3) 0.41177(2) 0.0601(12) Uani 1 1 d G U . . .
N58 N 0.58966(3) 0.22768(2) 0.41410(2) 0.0599(13) Uani 1 1 d G U . . .
N59 N 0.63313(3) 0.24215(2) 0.42723(2) 0.0593(12) Uani 1 1 d G U . . .
N60 N 0.63412(3) 0.29435(2) 0.43334(2) 0.0612(14) Uani 1 1 d G U . . .
N61 N 0.65501(3) 0.64885(3) 0.48305(2) 0.0681(13) Uani 1 1 d G U . . .
N62 N 0.60502(3) 0.63645(3) 0.49167(2) 0.0711(15) Uani 1 1 d G U . . .
N63 N 0.60319(3) 0.58305(3) 0.49190(2) 0.0664(13) Uani 1 1 d G U . . .
N64 N 0.64895(3) 0.56113(3) 0.48314(2) 0.0704(16) Uani 1 1 d G U . . .
N65 N 0.51379(3) 0.55730(3) 0.45986(2) 0.0614(12) Uani 1 1 d G U . . .
N66 N 0.49872(3) 0.60709(3) 0.45394(2) 0.0681(16) Uani 1 1 d G U . . .
N67 N 0.49703(3) 0.60941(3) 0.42584(2) 0.0568(11) Uani 1 1 d G U . . .
N68 N 0.51122(3) 0.56101(3) 0.41454(2) 0.0591(13) Uani 1 1 d G U . . .
N69 N 0.56287(3) 0.69140(3) 0.41204(2) 0.0593(12) Uani 1 1 d G U . . .
N70 N 0.57487(3) 0.71229(3) 0.43847(2) 0.0660(14) Uani 1 1 d G U . . .
N71 N 0.62780(3) 0.71383(3) 0.43929(2) 0.0632(12) Uani 1 1 d G U . . .
N72 N 0.65189(3) 0.69471(2) 0.41605(2) 0.0656(14) Uani 1 1 d G U . . .
C121 C 0.89626(3) 0.57737(3) 0.44230(2) 0.0756(16) Uani 1 1 d G U . . .
C122 C 0.84146(3) 0.58272(3) 0.45186(2) 0.084(2) Uani 1 1 d G U . . .
C123 C 0.81795(3) 0.54403(3) 0.46781(2) 0.082(2) Uani 1 1 d G U . . .
H123 H 0.8367 0.5134 0.4728 0.099 Uiso 1 1 calc R . . . .
C124 C 0.76609(3) 0.55175(3) 0.47622(2) 0.079(2) Uani 1 1 d G U . . .
H124 H 0.7506 0.5270 0.4880 0.095 Uiso 1 1 calc R . . . .
C125 C 0.73625(3) 0.59500(3) 0.46770(2) 0.0662(16) Uani 1 1 d G U . . .
C126 C 0.76002(3) 0.63353(3) 0.45032(2) 0.082(2) Uani 1 1 d G U . . .
H126 H 0.7397 0.6619 0.4437 0.099 Uiso 1 1 calc R . . . .
C127 C 0.81289(3) 0.62907(3) 0.44333(2) 0.093(3) Uani 1 1 d G U . . .
H127 H 0.8298 0.6557 0.4332 0.112 Uiso 1 1 calc R . . . .
C128 C 0.67920(3) 0.60175(3) 0.47699(2) 0.0667(16) Uani 1 1 d G U . . .
C129 C 0.95295(2) 0.48914(3) 0.36200(2) 0.098(2) Uani 1 1 d G U . . .
C130 C 0.91907(2) 0.51365(3) 0.34448(2) 0.096(2) Uani 1 1 d G U . . .
C131 C 0.90168(3) 0.57003(3) 0.34848(2) 0.101(2) Uani 1 1 d G U . . .
H131 H 0.9128 0.5874 0.3644 0.122 Uiso 1 1 calc R . . . .
C132 C 0.87216(3) 0.59672(3) 0.33134(2) 0.104(3) Uani 1 1 d G U . . .
H132 H 0.8636 0.6323 0.3348 0.124 Uiso 1 1 calc R . . . .
C133 C 0.85194(3) 0.56922(3) 0.30577(2) 0.093(2) Uani 1 1 d G U . . .
C134 C 0.86477(3) 0.51488(3) 0.30070(2) 0.104(3) Uani 1 1 d G U . . .
H134 H 0.8533 0.4987 0.2845 0.125 Uiso 1 1 calc R . . . .
C135 C 0.89714(3) 0.48277(3) 0.32142(2) 0.111(3) Uani 1 1 d G U . . .
H135 H 0.9027 0.4462 0.3196 0.133 Uiso 1 1 calc R . . . .
C136 C 0.82042(3) 0.59796(3) 0.28617(2) 0.092(2) Uani 1 1 d G U . . .
C137 C 0.89755(3) 0.38863(3) 0.43903(2) 0.0637(15) Uani 1 1 d G U . . .
C138 C 0.85852(3) 0.35331(3) 0.42439(2) 0.0669(16) Uani 1 1 d G U . . .
C139 C 0.86941(3) 0.33834(3) 0.39835(2) 0.080(2) Uani 1 1 d G U . . .
H139 H 0.9003 0.3502 0.3895 0.096 Uiso 1 1 calc R . . . .
C140 C 0.83245(3) 0.30395(3) 0.38465(2) 0.0732(19) Uani 1 1 d G U . . .
H140 H 0.8390 0.2925 0.3668 0.088 Uiso 1 1 calc R . . . .
C141 C 0.78532(3) 0.28757(2) 0.39893(2) 0.0665(16) Uani 1 1 d G U . . .
C142 C 0.77524(3) 0.30592(2) 0.42502(2) 0.0647(16) Uani 1 1 d G U . . .
H142 H 0.7436 0.2972 0.4341 0.078 Uiso 1 1 calc R . . . .
C143 C 0.81301(3) 0.33735(3) 0.43727(2) 0.074(2) Uani 1 1 d G U . . .
H143 H 0.8073 0.3483 0.4553 0.089 Uiso 1 1 calc R . . . .
C144 C 0.74790(3) 0.25229(2) 0.38311(2) 0.0634(15) Uani 1 1 d G U . . .
C145 C 0.63849(3) 0.61445(3) 0.28844(2) 0.0613(15) Uani 1 1 d G U . . .
C146 C 0.63382(3) 0.63137(2) 0.31859(2) 0.0614(15) Uani 1 1 d G U . . .
C147 C 0.66752(3) 0.66641(2) 0.33006(2) 0.076(2) Uani 1 1 d G U . . .
H147 H 0.6962 0.6793 0.3198 0.092 Uiso 1 1 calc R . . . .
C148 C 0.66066(3) 0.68423(2) 0.35719(2) 0.078(2) Uani 1 1 d G U . . .
H148 H 0.6838 0.7093 0.3648 0.093 Uiso 1 1 calc R . . . .
C149 C 0.61872(3) 0.66344(2) 0.37214(2) 0.0648(16) Uani 1 1 d G U . . .
C150 C 0.58279(3) 0.62460(2) 0.36025(2) 0.0616(16) Uani 1 1 d G U . . .
H150 H 0.5549 0.6097 0.3704 0.074 Uiso 1 1 calc R . . . .
C151 C 0.59157(3) 0.61046(2) 0.33315(2) 0.0664(17) Uani 1 1 d G U . . .
H151 H 0.5685 0.5864 0.3247 0.080 Uiso 1 1 calc R . . . .
C152 C 0.61198(3) 0.68234(2) 0.39977(2) 0.0604(14) Uani 1 1 d G U . . .
C153 C 0.52277(3) 0.53044(3) 0.43581(2) 0.0582(14) Uani 1 1 d G U . . .
C154 C 0.54252(2) 0.47528(3) 0.43316(2) 0.0548(14) Uani 1 1 d G U . . .
C155 C 0.51980(2) 0.44422(3) 0.41149(2) 0.0577(17) Uani 1 1 d G U . . .
H155 H 0.4950 0.4595 0.3996 0.069 Uiso 1 1 calc R . . . .
C156 C 0.53454(3) 0.39238(3) 0.40833(2) 0.0657(19) Uani 1 1 d G U . . .
H156 H 0.5198 0.3721 0.3942 0.079 Uiso 1 1 calc R . . . .
C157 C 0.57146(3) 0.36959(3) 0.42613(2) 0.0549(15) Uani 1 1 d G U . . .
C158 C 0.59276(3) 0.39845(3) 0.44688(2) 0.0624(17) Uani 1 1 d G U . . .
H158 H 0.6175 0.3827 0.4586 0.075 Uiso 1 1 calc R . . . .
C159 C 0.57807(3) 0.45174(3) 0.45091(2) 0.0670(19) Uani 1 1 d G U . . .
H159 H 0.5923 0.4711 0.4655 0.080 Uiso 1 1 calc R . . . .
C160 C 0.58729(3) 0.31202(3) 0.42291(2) 0.0568(15) Uani 1 1 d G U . . .
C161 C 0.60387(3) 0.31427(2) 0.32965(2) 0.0691(17) Uani 1 1 d G U . . .
C162 C 0.63266(3) 0.35214(3) 0.31309(2) 0.0698(18) Uani 1 1 d G U . . .
C163 C 0.68862(3) 0.34365(3) 0.30594(2) 0.076(2) Uani 1 1 d G U . . .
H163 H 0.7075 0.3154 0.3137 0.092 Uiso 1 1 calc R . . . .
C164 C 0.71386(3) 0.37781(3) 0.28752(2) 0.095(3) Uani 1 1 d G U . . .
H164 H 0.7487 0.3712 0.2817 0.113 Uiso 1 1 calc R . . . .
C165 C 0.68570(3) 0.42223(3) 0.27794(2) 0.0696(18) Uani 1 1 d G U . . .
C166 C 0.63475(3) 0.43446(3) 0.28606(2) 0.0668(18) Uani 1 1 d G U . . .
H166 H 0.6186 0.4661 0.2803 0.080 Uiso 1 1 calc R . . . .
C167 C 0.60611(3) 0.39760(3) 0.30371(2) 0.0689(18) Uani 1 1 d G U . . .
H167 H 0.5707 0.4041 0.3087 0.083 Uiso 1 1 calc R . . . .
C168 C 0.71313(3) 0.45657(3) 0.25775(2) 0.0711(17) Uani 1 1 d G U . . .
C114 C 0.35000(4) 0.76425(4) 0.32947(2) 0.111(3) Uani 1 1 d G U . . .
H11S H 0.3337 0.7962 0.3219 0.134 Uiso 1 1 calc R . . . .
H11T H 0.3618 0.7417 0.3144 0.134 Uiso 1 1 calc R . . . .
C0AA C 1.1618(11) 0.6998(9) 0.3244(5) 0.286(11) Uani 1 1 d . U . . .
H0AA H 1.1536 0.7119 0.3060 0.343 Uiso 1 1 calc R . . . .
H0AB H 1.2005 0.7000 0.3265 0.343 Uiso 1 1 calc R . . . .
C1AA C 0.2851(5) 0.2509(7) 0.4075(3) 0.153(4) Uani 1 1 d . U . . .
H1AA H 0.2864 0.2884 0.4023 0.184 Uiso 1 1 calc R . . . .
H1AB H 0.2544 0.2446 0.4193 0.184 Uiso 1 1 calc R . . . .
C2AA C 1.1094(5) 0.5585(5) 0.3601(3) 0.114(3) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0250 0.9880 '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
_geom_angle_publ_flag
N1 Pd1 N2 85.9 . . ?
N25 Pd1 N1 178.94(6) . . ?
N25 Pd1 N2 93.1 . . ?
N25 Pd1 N35 88.1 . . ?
N35 Pd1 N1 92.8 . . ?
N35 Pd1 N2 177.48(5) . . ?
N3 Pd2 N4 86.0(5) . . ?
N3 Pd2 N27 96.6(4) . . ?
N27 Pd2 N4 177.0(3) . . ?
N29 Pd2 N3 178.0(4) . . ?
N29 Pd2 N4 92.0(4) . . ?
N29 Pd2 N27 85.4 . . ?
N5 Pd3 N6 87.7 . . ?
N5 Pd3 N31 93.7 . . ?
N5 Pd3 N33 177.90(7) . . ?
N6 Pd3 N31 176.31(7) . . ?
N6 Pd3 N33 93.0 . . ?
N33 Pd3 N31 85.6 . . ?
N8 Pd4 N7 81.5 . . ?
N8 Pd4 N37 100.51(6) . . ?
N8 Pd4 N47 172.59(8) . . ?
N37 Pd4 N7 177.19(8) . . ?
N47 Pd4 N7 91.84(6) . . ?
N47 Pd4 N37 86.0 . . ?
N9 Pd5 N10 86.5 . . ?
N9 Pd5 N41 178.65(6) . . ?
N39 Pd5 N9 94.6 . . ?
N39 Pd5 N10 178.63(7) . . ?
N39 Pd5 N41 84.1 . . ?
N41 Pd5 N10 94.8 . . ?
N11 Pd6 N12 85.4 . . ?
N11 Pd6 N43 92.7 . . ?
N11 Pd6 N45 176.81(6) . . ?
N43 Pd6 N12 177.70(7) . . ?
N45 Pd6 N12 97.7 . . ?
N45 Pd6 N43 84.1 . . ?
N14 Pd7 N13 86.6 . . ?
N49 Pd7 N13 177.28(6) . . ?
N49 Pd7 N14 96.0 . . ?
N59 Pd7 N13 92.8 . . ?
N59 Pd7 N14 178.55(5) . . ?
N59 Pd7 N49 84.6 . . ?
N15 Pd8 N16 85.5 . . ?
N15 Pd8 N51 93.2 . . ?
N51 Pd8 N16 178.69(6) . . ?
N53 Pd8 N15 177.48(6) . . ?
N53 Pd8 N16 95.3 . . ?
N53 Pd8 N51 85.9 . . ?
N18 Pd9 N17 87.1 . . ?
N18 Pd9 N55 176.72(6) . . ?
N18 Pd9 N57 94.4 . . ?
N55 Pd9 N17 93.4 . . ?
N55 Pd9 N57 85.2 . . ?
N57 Pd9 N17 177.86(5) . . ?
N20 Pd10 N19 87.7 . . ?
N20 Pd10 N61 94.5 . . ?
N61 Pd10 N19 177.76(6) . . ?
N71 Pd10 N19 91.8 . . ?
N71 Pd10 N20 179.09(7) . . ?
N71 Pd10 N61 86.0 . . ?
N21 Pd11 N65 177.83(5) . . ?
N22 Pd11 N21 86.3 . . ?
N22 Pd11 N65 95.1 . . ?
N63 Pd11 N21 91.6 . . ?
N63 Pd11 N22 177.91(6) . . ?
N63 Pd11 N65 87.0 . . ?
N23 Pd12 N24 87.0 . . ?
N67 Pd12 N23 93.0 . . ?
N67 Pd12 N24 178.66(5) . . ?
N67 Pd12 N69 85.2 . . ?
N69 Pd12 N23 177.2 . . ?
N69 Pd12 N24 94.7 . . ?
C11 N3 Pd2 108.1(11) . . ?
C11 N3 C17 112.0(13) . . ?
C17 N3 Pd2 111.2(8) . . ?
C18 N3 Pd2 104.4(9) . . ?
C18 N3 C11 111.4(12) . . ?
C18 N3 C17 109.5(14) . . ?
C16 N4 Pd2 113.4(11) . . ?
C16 N4 C19 105.2(11) . . ?
C19 N4 Pd2 107.9(8) . . ?
C2AA N4 Pd2 103.9(9) . . ?
C2AA N4 C16 97.1(11) . . ?
C2AA N4 C19 129.0(14) . . ?
N3 C11 C12 114.7(15) . . ?
N3 C11 C16 116.2(13) . . ?
C16 C11 C12 120.5(13) . . ?
C13 C12 C11 107.0(15) . . ?
C12 C13 C0AA 124.4(19) . . ?
C16 C15 C0AA 109.2(16) . . ?
N4 C16 C11 107.5(12) . . ?
N4 C16 C15 116.2(16) . . ?
C15 C16 C11 125.5(15) . . ?
C1 N1 Pd1 103.3 . . ?
C7 N1 Pd1 109.4 . . ?
C7 N1 C1 120.8 . . ?
C8 N1 Pd1 112.1 . . ?
C8 N1 C1 105.2 . . ?
C8 N1 C7 106.1 . . ?
C6 N2 Pd1 105.5 . . ?
C6 N2 C9 112.3 . . ?
C6 N2 C10 109.3 . . ?
C9 N2 Pd1 107.2 . . ?
C9 N2 C10 109.6 . . ?
C10 N2 Pd1 113.0 . . ?
N1 C1 C2 110.2 . . ?
N1 C1 C6 103.1 . . ?
C6 C1 C2 107.6 . . ?
C3 C2 C1 107.6 . . ?
C2 C3 C4 111.8 . . ?
C3 C4 C5 107.7 . . ?
C6 C5 C4 114.5 . . ?
N2 C6 C1 110.3 . . ?
N2 C6 C5 110.3 . . ?
C1 C6 C5 104.8 . . ?
C21 N5 Pd3 106.5 . . ?
C27 N5 Pd3 108.3 . . ?
C27 N5 C21 111.0 . . ?
C27 N5 C28 108.0 . . ?
C28 N5 Pd3 111.7 . . ?
C28 N5 C21 111.3 . . ?
C26 N6 Pd3 109.9 . . ?
C26 N6 C29 104.6 . . ?
C26 N6 C30 107.1 . . ?
C29 N6 Pd3 114.3 . . ?
C29 N6 C30 114.4 . . ?
C30 N6 Pd3 106.3 . . ?
C22 C21 N5 112.6 . . ?
C26 C21 N5 105.5 . . ?
C26 C21 C22 111.5 . . ?
C23 C22 C21 114.2 . . ?
C22 C23 C24 108.4 . . ?
C25 C24 C23 110.1 . . ?
C24 C25 C26 111.4 . . ?
N6 C26 C21 107.1 . . ?
N6 C26 C25 116.1 . . ?
C21 C26 C25 108.2 . . ?
C36 N7 Pd4 110.0 . . ?
C36 N7 C39 108.0 . . ?
C36 N7 C40 111.5 . . ?
C39 N7 Pd4 118.9 . . ?
C40 N7 Pd4 105.0 . . ?
C40 N7 C39 103.2 . . ?
C31 N8 Pd4 109.0 . . ?
C37 N8 Pd4 105.7 . . ?
C37 N8 C31 119.1 . . ?
C38 N8 Pd4 107.6 . . ?
C38 N8 C31 119.2 . . ?
C38 N8 C37 94.8 . . ?
N8 C31 C32 103.3 . . ?
C36 C31 N8 113.7 . . ?
C36 C31 C32 109.9 . . ?
C31 C32 C33 90.8 . . ?
C34 C33 C32 113.2 . . ?
C33 C34 C35 101.9 . . ?
C34 C35 C36 112.0 . . ?
N7 C36 C35 114.9 . . ?
C31 C36 N7 107.9 . . ?
C31 C36 C35 112.2 . . ?
N8 C37 C38 37.9 . . ?
N8 C38 C37 47.4 . . ?
C46 N9 Pd5 108.8 . . ?
C46 N9 C49 111.3 . . ?
C49 N9 Pd5 104.4 . . ?
C50 N9 Pd5 114.8 . . ?
C50 N9 C46 109.0 . . ?
C50 N9 C49 108.5 . . ?
C41 N10 Pd5 108.5 . . ?
C47 N10 Pd5 103.7 . . ?
C47 N10 C41 114.7 . . ?
C48 N10 Pd5 115.3 . . ?
C48 N10 C41 105.8 . . ?
C48 N10 C47 109.1 . . ?
C42 C41 N10 111.3 . . ?
C42 C41 C46 108.8 . . ?
C46 C41 N10 106.6 . . ?
C41 C42 C43 105.4 . . ?
C44 C43 C42 102.2 . . ?
C45 C44 C43 108.3 . . ?
C44 C45 C46 109.9 . . ?
N9 C46 C41 109.3 . . ?
N9 C46 C45 116.1 . . ?
C41 C46 C45 108.9 . . ?
C51 N11 Pd6 108.3 . . ?
C57 N11 Pd6 108.4 . . ?
C57 N11 C51 111.1 . . ?
C58 N11 Pd6 111.1 . . ?
C58 N11 C51 105.5 . . ?
C58 N11 C57 112.4 . . ?
C56 N12 Pd6 107.6 . . ?
C56 N12 C59 109.7 . . ?
C56 N12 C60 116.2 . . ?
C59 N12 Pd6 111.3 . . ?
C59 N12 C60 103.0 . . ?
C60 N12 Pd6 109.0 . . ?
N11 C51 C52 113.0 . . ?
C56 C51 N11 106.1 . . ?
C56 C51 C52 111.8 . . ?
C53 C52 C51 109.0 . . ?
C54 C53 C52 112.3 . . ?
C53 C54 C55 113.4 . . ?
C54 C55 C56 111.3 . . ?
N12 C56 C51 111.2 . . ?
N12 C56 C55 113.7 . . ?
C51 C56 C55 107.1 . . ?
C66 N13 Pd7 106.1 . . ?
C66 N13 C69 108.2 . . ?
C69 N13 Pd7 108.9 . . ?
C70 N13 Pd7 106.5 . . ?
C70 N13 C66 115.6 . . ?
C70 N13 C69 111.2 . . ?
C61 N14 Pd7 107.4 . . ?
C61 N14 C68 104.7 . . ?
C67 N14 Pd7 108.0 . . ?
C67 N14 C61 115.6 . . ?
C67 N14 C68 111.0 . . ?
C68 N14 Pd7 110.1 . . ?
N14 C61 C62 108.8 . . ?
C66 C61 N14 108.3 . . ?
C66 C61 C62 109.6 . . ?
C61 C62 C63 102.5 . . ?
C62 C63 C64 100.3 . . ?
C65 C64 C63 97.7 . . ?
C66 C65 C64 97.4 . . ?
N13 C66 C61 109.0 . . ?
N13 C66 C65 107.0 . . ?
C61 C66 C65 109.6 . . ?
C71 N15 Pd8 105.7 . . ?
C77 N15 Pd8 101.3 . . ?
C77 N15 C71 118.3 . . ?
C77 N15 C78 114.3 . . ?
C78 N15 Pd8 116.4 . . ?
C78 N15 C71 101.2 . . ?
C76 N16 Pd8 111.6 . . ?
C76 N16 C79 108.8 . . ?
C76 N16 C80 109.6 . . ?
C79 N16 Pd8 109.4 . . ?
C80 N16 Pd8 108.8 . . ?
C80 N16 C79 108.6 . . ?
C72 C71 N15 114.2 . . ?
C72 C71 C76 114.1 . . ?
C76 C71 N15 107.1 . . ?
C71 C72 C73 110.2 . . ?
C74 C73 C72 105.2 . . ?
C75 C74 C73 113.9 . . ?
C74 C75 C76 113.3 . . ?
N16 C76 C71 110.0 . . ?
N16 C76 C75 119.3 . . ?
C75 C76 C71 108.7 . . ?
C81 N17 Pd9 105.7 . . ?
C81 N17 C87 117.5 . . ?
C87 N17 Pd9 105.1 . . ?
C88 N17 Pd9 111.8 . . ?
C88 N17 C81 108.8 . . ?
C88 N17 C87 107.9 . . ?
C86 N18 Pd9 107.3 . . ?
C86 N18 C90 110.2 . . ?
C89 N18 Pd9 114.7 . . ?
C89 N18 C86 109.6 . . ?
C89 N18 C90 104.8 . . ?
C90 N18 Pd9 110.3 . . ?
N17 C81 C82 106.0 . . ?
N17 C81 C86 104.6 . . ?
C82 C81 C86 113.6 . . ?
C81 C82 C83 103.6 . . ?
C1AA C83 C82 92.0(4) . . ?
C86 C85 C1AA 105.4(5) . . ?
N18 C86 C81 108.0 . . ?
N18 C86 C85 116.2 . . ?
C85 C86 C81 104.5 . . ?
C91 N19 Pd10 105.9 . . ?
C91 N19 C97 110.8 . . ?
C97 N19 Pd10 105.3 . . ?
C98 N19 Pd10 110.7 . . ?
C98 N19 C91 109.4 . . ?
C98 N19 C97 114.4 . . ?
C96 N20 Pd10 105.3 . . ?
C99 N20 Pd10 115.4 . . ?
C99 N20 C96 107.2 . . ?
C100 N20 Pd10 103.8 . . ?
C100 N20 C96 114.5 . . ?
C100 N20 C99 110.8 . . ?
N19 C91 C92 106.0 . . ?
C96 C91 N19 109.4 . . ?
C96 C91 C92 110.4 . . ?
C93 C92 C91 107.9 . . ?
C94 C93 C92 111.7 . . ?
C93 C94 C95 112.3 . . ?
C96 C95 C94 107.7 . . ?
C91 C96 N20 110.3 . . ?
C91 C96 C95 109.9 . . ?
C95 C96 N20 115.3 . . ?
C101 N21 Pd11 105.9 . . ?
C107 N21 Pd11 107.4 . . ?
C107 N21 C101 115.7 . . ?
C107 N21 C108 107.6 . . ?
C108 N21 Pd11 113.5 . . ?
C108 N21 C101 107.1 . . ?
C106 N22 Pd11 109.0 . . ?
C106 N22 C109 108.3 . . ?
C106 N22 C110 112.0 . . ?
C109 N22 Pd11 115.3 . . ?
C109 N22 C110 104.3 . . ?
C110 N22 Pd11 108.0 . . ?
N21 C101 C106 107.3 . . ?
C102 C101 N21 112.8 . . ?
C102 C101 C106 109.3 . . ?
C103 C102 C101 116.9 . . ?
C102 C103 C104 108.6 . . ?
C105 C104 C103 109.9 . . ?
C106 C105 C104 111.7 . . ?
N22 C106 C101 107.2 . . ?
N22 C106 C105 117.7 . . ?
C105 C106 C101 111.1 . . ?
C111 N23 Pd12 108.3 . . ?
C117 N23 Pd12 110.3 . . ?
C117 N23 C111 112.2 . . ?
C117 N23 C118 107.8 . . ?
C118 N23 Pd12 110.8 . . ?
C118 N23 C111 107.5 . . ?
C116 N24 Pd12 105.5 . . ?
C116 N24 C120 111.8 . . ?
C119 N24 Pd12 113.1 . . ?
C119 N24 C116 110.9 . . ?
C119 N24 C120 109.6 . . ?
C120 N24 Pd12 105.7 . . ?
C112 C111 N23 114.3 . . ?
C116 C111 N23 107.2 . . ?
C116 C111 C112 115.4 . . ?
C113 C112 C111 108.6 . . ?
C114 C113 C112 116.1 . . ?
C116 C115 C114 111.5 . . ?
N24 C116 C115 114.4 . . ?
C111 C116 N24 114.0 . . ?
C111 C116 C115 105.9 . . ?
N26 N25 Pd1 115.0 . . ?
N26 N25 C121 107.3 . . ?
C121 N25 Pd1 136.4 . . ?
N27 N26 N25 105.8 . . ?
N26 N27 Pd2 123.4 . . ?
N26 N27 N28 113.8 . . ?
N28 N27 Pd2 122.4 . . ?
N27 N28 C121 102.4 . . ?
N30 N29 Pd2 120.3 . . ?
C129 N29 Pd2 132.5 . . ?
C129 N29 N30 106.7 . . ?
N31 N30 N29 108.8 . . ?
N30 N31 Pd3 121.7 . . ?
N30 N31 N32 114.4 . . ?
N32 N31 Pd3 122.5 . . ?
N31 N32 C129 103.4 . . ?
N34 N33 Pd3 117.7 . . ?
N34 N33 C137 107.2 . . ?
C137 N33 Pd3 134.3 . . ?
N33 N34 N35 107.2 . . ?
N34 N35 Pd1 122.0 . . ?
N34 N35 N36 112.3 . . ?
N36 N35 Pd1 124.0 . . ?
N35 N36 C137 103.6 . . ?
N38 N37 Pd4 118.7 . . ?
C136 N37 Pd4 132.2 . . ?
C136 N37 N38 107.8 . . ?
N37 N38 N39 106.2 . . ?
N38 N39 Pd5 122.4 . . ?
N40 N39 Pd5 127.8 . . ?
N40 N39 N38 109.5 . . ?
N39 N40 C136 106.1 . . ?
N42 N41 Pd5 119.1 . . ?
N42 N41 C145 104.9 . . ?
C145 N41 Pd5 134.8 . . ?
N43 N42 N41 106.9 . . ?
N42 N43 Pd6 125.6 . . ?
N42 N43 N44 112.7 . . ?
N44 N43 Pd6 121.3 . . ?
C145 N44 N43 103.0 . . ?
N46 N45 Pd6 118.4 . . ?
C168 N45 Pd6 133.2 . . ?
C168 N45 N46 107.6 . . ?
N47 N46 N45 106.9 . . ?
N46 N47 Pd4 124.6 . . ?
N46 N47 N48 112.5 . . ?
N48 N47 Pd4 121.7 . . ?
N47 N48 C168 104.1 . . ?
N50 N49 Pd7 118.4 . . ?
C144 N49 Pd7 135.2 . . ?
C144 N49 N50 105.5 . . ?
N51 N50 N49 105.0 . . ?
N50 N51 Pd8 122.1 . . ?
N50 N51 N52 113.7 . . ?
N52 N51 Pd8 123.4 . . ?
C144 N52 N51 102.2 . . ?
N54 N53 Pd8 117.0 . . ?
C161 N53 Pd8 136.3 . . ?
C161 N53 N54 106.3 . . ?
N55 N54 N53 105.4 . . ?
N54 N55 Pd9 119.1 . . ?
N56 N55 Pd9 126.0 . . ?
N56 N55 N54 113.9 . . ?
N55 N56 C161 104.3 . . ?
N58 N57 Pd9 116.8 . . ?
C160 N57 Pd9 134.8 . . ?
C160 N57 N58 107.1 . . ?
N59 N58 N57 105.2 . . ?
N58 N59 Pd7 124.2 . . ?
N58 N59 N60 113.2 . . ?
N60 N59 Pd7 122.3 . . ?
N59 N60 C160 102.7 . . ?
N62 N61 Pd10 116.9 . . ?
N62 N61 C128 106.1 . . ?
C128 N61 Pd10 135.0 . . ?
N63 N62 N61 105.3 . . ?
N62 N63 Pd11 123.7 . . ?
N64 N63 Pd11 123.6 . . ?
N64 N63 N62 112.2 . . ?
C128 N64 N63 104.4 . . ?
N66 N65 Pd11 117.8 . . ?
N66 N65 C153 108.7 . . ?
C153 N65 Pd11 131.5 . . ?
N65 N66 N67 105.3 . . ?
N66 N67 Pd12 127.7 . . ?
N66 N67 N68 110.7 . . ?
N68 N67 Pd12 121.0 . . ?
C153 N68 N67 104.6 . . ?
N70 N69 Pd12 119.5 . . ?
C152 N69 Pd12 134.6 . . ?
C152 N69 N70 105.4 . . ?
N71 N70 N69 104.4 . . ?
N70 N71 Pd10 123.2 . . ?
N70 N71 N72 113.8 . . ?
N72 N71 Pd10 121.6 . . ?
C152 N72 N71 104.4 . . ?
N25 C121 C122 123.6 . . ?
N28 C121 N25 110.5 . . ?
N28 C121 C122 125.8 . . ?
C123 C122 C121 121.3 . . ?
C123 C122 C127 121.7 . . ?
C127 C122 C121 117.0 . . ?
C124 C123 C122 118.2 . . ?
C123 C124 C125 122.1 . . ?
C124 C125 C126 119.3 . . ?
C124 C125 C128 120.6 . . ?
C126 C125 C128 120.0 . . ?
C127 C126 C125 119.9 . . ?
C126 C127 C122 118.5 . . ?
N61 C128 C125 125.7 . . ?
N64 C128 N61 111.8 . . ?
N64 C128 C125 122.0 . . ?
N29 C129 N32 106.6 . . ?
C130 C129 N29 130.0 . . ?
C130 C129 N32 123.4 . . ?
C129 C130 C131 122.1 . . ?
C129 C130 C135 118.5 . . ?
C135 C130 C131 119.4 . . ?
C132 C131 C130 124.7 . . ?
C131 C132 C133 119.0 . . ?
C134 C133 C132 120.4 . . ?
C134 C133 C136 119.4 . . ?
C136 C133 C132 120.3 . . ?
C133 C134 C135 120.7 . . ?
C130 C135 C134 115.2 . . ?
N37 C136 N40 110.1 . . ?
N37 C136 C133 127.8 . . ?
N40 C136 C133 121.7 . . ?
N33 C137 C138 125.5 . . ?
N36 C137 N33 109.6 . . ?
N36 C137 C138 124.8 . . ?
C139 C138 C137 118.7 . . ?
C139 C138 C143 121.4 . . ?
C143 C138 C137 119.9 . . ?
C138 C139 C140 118.5 . . ?
C141 C140 C139 118.6 . . ?
C140 C141 C144 115.6 . . ?
C142 C141 C140 120.4 . . ?
C142 C141 C144 123.9 . . ?
C143 C142 C141 118.1 . . ?
C138 C143 C142 123.0 . . ?
N49 C144 C141 124.0 . . ?
N52 C144 N49 113.6 . . ?
N52 C144 C141 122.4 . . ?
N41 C145 C146 125.4 . . ?
N44 C145 N41 112.4 . . ?
N44 C145 C146 122.1 . . ?
C147 C146 C145 122.2 . . ?
C147 C146 C151 121.1 . . ?
C151 C146 C145 116.6 . . ?
C146 C147 C148 121.6 . . ?
C149 C148 C147 118.0 . . ?
C148 C149 C150 121.0 . . ?
C148 C149 C152 117.4 . . ?
C152 C149 C150 121.7 . . ?
C151 C150 C149 117.1 . . ?
C146 C151 C150 121.1 . . ?
N69 C152 C149 124.2 . . ?
N72 C152 N69 112.0 . . ?
N72 C152 C149 123.8 . . ?
N65 C153 C154 126.2 . . ?
N68 C153 N65 110.5 . . ?
N68 C153 C154 123.3 . . ?
C155 C154 C153 116.3 . . ?
C159 C154 C153 124.4 . . ?
C159 C154 C155 119.2 . . ?
C156 C155 C154 119.8 . . ?
C155 C156 C157 120.1 . . ?
C156 C157 C160 120.2 . . ?
C158 C157 C156 120.6 . . ?
C158 C157 C160 119.2 . . ?
C157 C158 C159 120.8 . . ?
C154 C159 C158 119.4 . . ?
N57 C160 N60 111.8 . . ?
N57 C160 C157 127.9 . . ?
N60 C160 C157 120.2 . . ?
N53 C161 C162 125.3 . . ?
N56 C161 N53 110.1 . . ?
N56 C161 C162 124.5 . . ?
C161 C162 C163 121.2 . . ?
C167 C162 C161 119.0 . . ?
C167 C162 C163 119.8 . . ?
C164 C163 C162 120.0 . . ?
C163 C164 C165 118.5 . . ?
C164 C165 C168 117.0 . . ?
C166 C165 C164 123.4 . . ?
C166 C165 C168 119.6 . . ?
C165 C166 C167 119.2 . . ?
C162 C167 C166 118.7 . . ?
N45 C168 N48 108.8 . . ?
N45 C168 C165 129.1 . . ?
N48 C168 C165 121.7 . . ?
C113 C114 C115 106.1 . . ?
C15 C0AA C13 113.3(14) . . ?
C85 C1AA C83 97.8(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.0166(11) . ?
Pd1 N2 2.0645(12) . ?
Pd1 N25 2.0164(11) . ?
Pd1 N35 2.0155(12) . ?
Pd2 N3 2.010(12) . ?
Pd2 N4 2.061(12) . ?
Pd2 N27 2.0590(14) . ?
Pd2 N29 1.9915(14) . ?
Pd3 N5 1.9879(12) . ?
Pd3 N6 2.0063(11) . ?
Pd3 N31 2.0593(11) . ?
Pd3 N33 2.0298(12) . ?
Pd4 N7 2.0927(13) . ?
Pd4 N8 1.9969(12) . ?
Pd4 N37 2.0257(13) . ?
Pd4 N47 2.0211(13) . ?
Pd5 N9 2.0095(10) . ?
Pd5 N10 2.0274(11) . ?
Pd5 N39 1.9893(11) . ?
Pd5 N41 2.0131(11) . ?
Pd6 N11 1.9948(12) . ?
Pd6 N12 2.0447(11) . ?
Pd6 N43 2.0356(11) . ?
Pd6 N45 2.0304(12) . ?
Pd7 N13 2.0490(11) . ?
Pd7 N14 2.0405 . ?
Pd7 N49 2.0306(11) . ?
Pd7 N59 2.0107 . ?
Pd8 N15 2.0280(11) . ?
Pd8 N16 2.0534(11) . ?
Pd8 N51 2.0390(11) . ?
Pd8 N53 2.0283(11) . ?
Pd9 N17 2.0612 . ?
Pd9 N18 1.9946(11) . ?
Pd9 N55 2.0222(11) . ?
Pd9 N57 2.0253 . ?
Pd10 N19 2.0724(11) . ?
Pd10 N20 2.0357 . ?
Pd10 N61 2.0381(11) . ?
Pd10 N71 2.0155 . ?
Pd11 N21 2.0523 . ?
Pd11 N22 2.0194(11) . ?
Pd11 N63 2.0046(11) . ?
Pd11 N65 2.0568 . ?
Pd12 N23 2.0379 . ?
Pd12 N24 2.0607 . ?
Pd12 N67 1.9939 . ?
Pd12 N69 2.0131 . ?
N3 C11 1.438(18) . ?
N3 C17 1.66(2) . ?
N3 C18 1.382(17) . ?
N4 C16 1.430(16) . ?
N4 C19 1.589(18) . ?
N4 C2AA 1.318(15) . ?
C11 C12 1.629(17) . ?
C11 C16 1.61(2) . ?
C12 C13 1.60(2) . ?
C13 C0AA 1.73(3) . ?
C15 C16 1.47(2) . ?
C15 C0AA 1.73(2) . ?
N1 C1 1.5115 . ?
N1 C7 1.4800 . ?
N1 C8 1.4783 . ?
N2 C6 1.3634 . ?
N2 C9 1.4139 . ?
N2 C10 1.4740 . ?
C1 C2 1.7452 . ?
C1 C6 1.5585 . ?
C2 C3 1.4573 . ?
C3 C4 1.5826 . ?
C4 C5 1.6493 . ?
C5 C6 1.5882 . ?
N5 C21 1.6180 . ?
N5 C27 1.5157 . ?
N5 C28 1.5570 . ?
N6 C26 1.5081 . ?
N6 C29 1.5147 . ?
N6 C30 1.5648 . ?
C21 C22 1.5894 . ?
C21 C26 1.5561 . ?
C22 C23 1.4141 . ?
C23 C24 1.8367 . ?
C24 C25 1.4381 . ?
C25 C26 1.5714 . ?
N7 C36 1.5160 . ?
N7 C39 1.5823 . ?
N7 C40 1.5596 . ?
N8 C31 1.5418 . ?
N8 C37 1.4850 . ?
N8 C38 1.2396 . ?
C31 C32 1.6745 . ?
C31 C36 1.3249 . ?
C32 C33 1.8142 . ?
C33 C34 1.4131 . ?
C34 C35 1.4596 . ?
C35 C36 1.5498 . ?
C37 C38 2.0119 . ?
N9 C46 1.5174 . ?
N9 C49 1.5824 . ?
N9 C50 1.4381 . ?
N10 C41 1.5548 . ?
N10 C47 1.5302 . ?
N10 C48 1.4759 . ?
C41 C42 1.5254 . ?
C41 C46 1.5341 . ?
C42 C43 1.6710 . ?
C43 C44 1.5798 . ?
C44 C45 1.5388 . ?
C45 C46 1.5651 . ?
N11 C51 1.5621 . ?
N11 C57 1.5520 . ?
N11 C58 1.4929 . ?
N12 C56 1.4452 . ?
N12 C59 1.5090 . ?
N12 C60 1.5484 . ?
C51 C52 1.5784 . ?
C51 C56 1.4862 . ?
C52 C53 1.5301 . ?
C53 C54 1.5039 . ?
C54 C55 1.5177 . ?
C55 C56 1.6247 . ?
N13 C66 1.5199 . ?
N13 C69 1.5502 . ?
N13 C70 1.4142 . ?
N14 C61 1.5216 . ?
N14 C67 1.4430 . ?
N14 C68 1.5766 . ?
C61 C62 1.5561 . ?
C61 C66 1.5202 . ?
C62 C63 1.7035 . ?
C63 C64 1.7538 . ?
C64 C65 1.7143 . ?
C65 C66 1.6292 . ?
N15 C71 1.5818 . ?
N15 C77 1.3600 . ?
N15 C78 1.4902 . ?
N16 C76 1.4035 . ?
N16 C79 1.5534 . ?
N16 C80 1.4872 . ?
C71 C72 1.5187 . ?
C71 C76 1.5557 . ?
C72 C73 1.6259 . ?
C73 C74 1.4915 . ?
C74 C75 1.4782 . ?
C75 C76 1.5087 . ?
N17 C81 1.5241 . ?
N17 C87 1.5803 . ?
N17 C88 1.4661 . ?
N18 C86 1.5380 . ?
N18 C89 1.5191 . ?
N18 C90 1.5546 . ?
C81 C82 1.5355 . ?
C81 C86 1.5586 . ?
C82 C83 1.7667 . ?
C83 C1AA 1.778(16) . ?
C85 C86 1.5414 . ?
C85 C1AA 1.651(12) . ?
N19 C91 1.5828 . ?
N19 C97 1.6313 . ?
N19 C98 1.4476 . ?
N20 C96 1.5794 . ?
N20 C99 1.4776 . ?
N20 C100 1.4161 . ?
C91 C92 1.5940 . ?
C91 C96 1.4581 . ?
C92 C93 1.5778 . ?
C93 C94 1.4557 . ?
C94 C95 1.6014 . ?
C95 C96 1.5677 . ?
N21 C101 1.5338 . ?
N21 C107 1.4557 . ?
N21 C108 1.4697 . ?
N22 C106 1.4975 . ?
N22 C109 1.5312 . ?
N22 C110 1.5455 . ?
C101 C102 1.5326 . ?
C101 C106 1.5504 . ?
C102 C103 1.4853 . ?
C103 C104 1.5922 . ?
C104 C105 1.5623 . ?
C105 C106 1.5308 . ?
N23 C111 1.5559 . ?
N23 C117 1.4650 . ?
N23 C118 1.5189 . ?
N24 C116 1.4992 . ?
N24 C119 1.4397 . ?
N24 C120 1.5046 . ?
C111 C112 1.5308 . ?
C111 C116 1.4978 . ?
C112 C113 1.5171 . ?
C113 C114 1.4546 . ?
C115 C116 1.5638 . ?
C115 C114 1.5897 . ?
N25 N26 1.3284 . ?
N25 C121 1.3620 . ?
N26 N27 1.3267 . ?
N27 N28 1.3371 . ?
N28 C121 1.3519 . ?
N29 N30 1.3685 . ?
N29 C129 1.3565 . ?
N30 N31 1.2470 . ?
N31 N32 1.3221 . ?
N32 C129 1.4345 . ?
N33 N34 1.3183 . ?
N33 C137 1.3672 . ?
N34 N35 1.3240 . ?
N35 N36 1.3386 . ?
N36 C137 1.3531 . ?
N37 N38 1.3481 . ?
N37 C136 1.3310 . ?
N38 N39 1.3655 . ?
N39 N40 1.3359 . ?
N40 C136 1.3396 . ?
N41 N42 1.3229 . ?
N41 C145 1.3533 . ?
N42 N43 1.3169 . ?
N43 N44 1.3179 . ?
N44 C145 1.3077 . ?
N45 N46 1.3435 . ?
N45 C168 1.3200 . ?
N46 N47 1.3038 . ?
N47 N48 1.3075 . ?
N48 C168 1.3815 . ?
N49 N50 1.3665 . ?
N49 C144 1.3427 . ?
N50 N51 1.3255 . ?
N51 N52 1.3455 . ?
N52 C144 1.3123 . ?
N53 N54 1.3640 . ?
N53 C161 1.3476 . ?
N54 N55 1.3079 . ?
N55 N56 1.3052 . ?
N56 C161 1.3413 . ?
N57 N58 1.3725 . ?
N57 C160 1.3067 . ?
N58 N59 1.3095 . ?
N59 N60 1.3402 . ?
N60 C160 1.3482 . ?
N61 N62 1.3519 . ?
N61 C128 1.3567 . ?
N62 N63 1.3374 . ?
N63 N64 1.3363 . ?
N64 C128 1.3010 . ?
N65 N66 1.3332 . ?
N65 C153 1.3685 . ?
N66 N67 1.3697 . ?
N67 N68 1.3767 . ?
N68 C153 1.3192 . ?
N69 N70 1.4207 . ?
N69 C152 1.3816 . ?
N70 N71 1.3214 . ?
N71 N72 1.3674 . ?
N72 C152 1.3093 . ?
C121 C122 1.4500 . ?
C122 C123 1.3727 . ?
C122 C127 1.4234 . ?
C123 C124 1.3707 . ?
C124 C125 1.3775 . ?
C125 C126 1.4133 . ?
C125 C128 1.5028 . ?
C126 C127 1.3665 . ?
C129 C130 1.3483 . ?
C130 C131 1.4890 . ?
C130 C135 1.4686 . ?
C131 C132 1.2982 . ?
C132 C133 1.5091 . ?
C133 C134 1.4187 . ?
C133 C136 1.4303 . ?
C134 C135 1.5215 . ?
C137 C138 1.4958 . ?
C138 C139 1.3494 . ?
C138 C143 1.3569 . ?
C139 C140 1.4266 . ?
C140 C141 1.4260 . ?
C141 C142 1.3737 . ?
C141 C144 1.4980 . ?
C142 C143 1.3645 . ?
C145 C146 1.5320 . ?
C146 C147 1.3370 . ?
C146 C151 1.3735 . ?
C147 C148 1.4045 . ?
C148 C149 1.3767 . ?
C149 C150 1.4433 . ?
C149 C152 1.4356 . ?
C150 C151 1.3833 . ?
C153 C154 1.4715 . ?
C154 C155 1.4276 . ?
C154 C159 1.3711 . ?
C155 C156 1.3575 . ?
C156 C157 1.3870 . ?
C157 C158 1.3507 . ?
C157 C160 1.5025 . ?
C158 C159 1.3971 . ?
C161 C162 1.4365 . ?
C162 C163 1.4542 . ?
C162 C167 1.3936 . ?
C163 C164 1.3897 . ?
C164 C165 1.3952 . ?
C165 C166 1.3655 . ?
C165 C168 1.4739 . ?
C166 C167 1.4491 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.400 -0.109 -0.591 15008.8 4700.1 ?
