#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:07:59 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/76/1567640.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_1567640
loop_
_publ_author_name
'Chakraborty, Debsena'
'Saha, Rupak'
'Clegg, Jack Kay'
'Mukherjee, Partha Sarathi'
_publ_section_title
;
 Selective separation of planar and non-planar hydrocarbons using an
 aqueous Pd6 interlocked cage
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC04660A
_journal_year                    2022
_chemical_formula_moiety         '2(C80 H102 N30 Pd3), 24(N O3), x(H2 O)'
_chemical_formula_sum            'C160 H204 N84 O72 Pd6'
_chemical_formula_weight         5094.46
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-04-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-05-24 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   27.653(4)
_cell_length_b                   27.653(4)
_cell_length_c                   44.488(9)
_cell_measurement_reflns_used    456097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.284
_cell_measurement_theta_min      2.250
_cell_volume                     29462(8)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            456097
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         2.250
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       block
_exptl_crystal_F_000             10416
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.202
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         24357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2931
_refine_ls_wR_factor_ref         0.3221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14626
_reflns_number_total             24357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04660a2.cif
_cod_data_source_block           p3barc1_a
_cod_original_cell_volume        29463(10)
_cod_database_code               1567640
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.958
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C10(H10A,H10B), C3(H3A,H3B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 N12(H12), N20(H20A), N8(H8), N16(H16), C29(H29), C28(H28), C40(H40), C17(H17),
  C42(H42), C010(H010), C32(H32), C31(H31), C24(H24), C44(H44), C20(H20),
 C25(H25), C22(H22), C35(H35), C13(H13), C43(H43), C46(H46), C18(H18), C51(H51),
  C47(H47), C50(H50), C39(H39), C37(H37), C33(H33), C21(H21), C54(H54),
 C15(H15), C14(H14), C53(H53), C48(H48), C36(H36), C55(H55)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C8(H8A,H8B,H8C), C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C12(H12A,
 H12B,H12C), C7(H7A,H7B,H7C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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_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 1.11175(2) 0.60982(2) 0.35378(2) 0.08846(18) Uani 1 1 d . . . . .
Pd2 Pd 1.01335(2) 0.25248(2) 0.43644(2) 0.1001(2) Uani 1 1 d . . . . .
N10 N 1.01690(13) 0.49058(13) 0.41723(11) 0.0889(12) Uani 1 1 d . . . . .
N12 N 0.70601(14) 0.31859(14) 0.46341(11) 0.0873(12) Uani 1 1 d . . . . .
H12 H 0.697623 0.284146 0.467573 0.105 Uiso 1 1 calc R U . . .
N19 N 0.75922(14) 0.35620(15) 0.53253(11) 0.0875(11) Uani 1 1 d . . . . .
N20 N 0.72067(15) 0.37322(15) 0.53623(12) 0.0919(12) Uani 1 1 d . . . . .
H20A H 0.730938 0.408672 0.538569 0.110 Uiso 1 1 calc R U . . .
N6 N 1.01041(14) 0.47838(15) 0.29680(11) 0.0879(11) Uani 1 1 d . . . . .
N9 N 1.07991(14) 0.55364(14) 0.38816(10) 0.0846(11) Uani 1 1 d . . . . .
N5 N 1.07333(14) 0.54446(15) 0.32535(11) 0.0888(11) Uani 1 1 d . . . . .
N18 N 0.97720(14) 0.34786(15) 0.49383(11) 0.0893(12) Uani 1 1 d . . . . .
N17 N 1.01176(15) 0.30824(16) 0.46583(12) 0.0938(13) Uani 1 1 d . . . . .
N11 N 0.76009(13) 0.35981(14) 0.45795(11) 0.0853(11) Uani 1 1 d . . . . .
N14 N 0.96968(15) 0.33430(16) 0.37298(12) 0.0946(13) Uani 1 1 d . . . . .
N8 N 0.70291(15) 0.31552(15) 0.24794(12) 0.0936(13) Uani 1 1 d . . . . .
H8 H 0.692153 0.279850 0.246131 0.112 Uiso 1 1 calc R U . . .
N16 N 0.72062(17) 0.36866(18) 0.32146(12) 0.1002(13) Uani 1 1 d . . . . .
H16 H 0.733533 0.404161 0.317339 0.120 Uiso 1 1 calc R U . . .
N15 N 0.75668(17) 0.34925(17) 0.32773(12) 0.0974(13) Uani 1 1 d . . . . .
N1 N 1.15312(17) 0.67671(15) 0.38197(11) 0.0961(12) Uani 1 1 d . . . . .
N7 N 0.75912(15) 0.35581(15) 0.25163(11) 0.0896(12) Uani 1 1 d . . . . .
N2 N 1.14367(18) 0.66721(18) 0.31944(13) 0.1068(14) Uani 1 1 d . . . . .
C29 C 0.88911(16) 0.36223(16) 0.44089(12) 0.0823(13) Uani 1 1 d . . . . .
H29 H 0.875829 0.323289 0.442247 0.099 Uiso 1 1 calc R U . . .
N13 N 1.00527(16) 0.29651(16) 0.40240(13) 0.0980(13) Uani 1 1 d . . . . .
C30 C 0.85359(17) 0.38276(16) 0.44775(13) 0.0843(13) Uani 1 1 d . . . . .
C28 C 0.94358(16) 0.39810(17) 0.43212(12) 0.0805(12) Uani 1 1 d . . . . .
H28 H 0.967770 0.384034 0.427426 0.097 Uiso 1 1 calc R U . . .
C27 C 0.96209(16) 0.45362(16) 0.43028(13) 0.0814(12) Uani 1 1 d . . . . .
C45 C 0.666667 0.333333 0.5361(2) 0.089(2) Uani 1 3 d S T P . .
C40 C 0.84239(18) 0.32753(18) 0.52181(13) 0.0888(14) Uani 1 1 d . . . . .
H40 H 0.805504 0.297790 0.525349 0.107 Uiso 1 1 calc R U . . .
C38 C 0.93631(18) 0.35947(19) 0.50712(14) 0.0876(14) Uani 1 1 d . . . . .
C17 C 0.92554(18) 0.46733(18) 0.27365(14) 0.0906(14) Uani 1 1 d . . . . .
H17 H 0.940141 0.506537 0.274548 0.109 Uiso 1 1 calc R U . . .
N4 N 1.0130(2) 0.19380(19) 0.40843(15) 0.1165(17) Uani 1 1 d . . . . .
C42 C 0.90792(17) 0.42537(18) 0.51991(13) 0.0875(14) Uani 1 1 d . . . . .
H42 H 0.916262 0.462875 0.522458 0.105 Uiso 1 1 calc R U . . .
C010 C 1.06336(17) 0.48371(17) 0.41833(14) 0.0915(15) Uani 1 1 d . . . . .
H010 H 1.067176 0.456497 0.429471 0.110 Uiso 1 1 calc R U . . .
C32 C 0.92857(17) 0.47605(16) 0.43756(13) 0.0845(13) Uani 1 1 d . . . . .
H32 H 0.942531 0.515128 0.436330 0.101 Uiso 1 1 calc R U . . .
C31 C 0.87495(17) 0.44050(17) 0.44655(14) 0.0894(14) Uani 1 1 d . . . . .
H31 H 0.851722 0.455274 0.452089 0.107 Uiso 1 1 calc R U . . .
C34 C 0.666667 0.333333 0.4621(2) 0.082(2) Uani 1 3 d S T P . .
C41 C 0.85423(17) 0.38223(18) 0.52499(13) 0.0850(13) Uani 1 1 d . . . . .
C24 C 1.02877(16) 0.53286(16) 0.39889(13) 0.0865(14) Uani 1 1 d . . . . .
H24 H 1.004066 0.546287 0.394146 0.104 Uiso 1 1 calc R U . . .
C44 C 0.81013(17) 0.39570(19) 0.53055(14) 0.0913(14) Uani 1 1 d . . . . .
H44 H 0.819161 0.433490 0.532678 0.110 Uiso 1 1 calc R U . . .
C20 C 0.88559(18) 0.35305(18) 0.26852(13) 0.0883(14) Uani 1 1 d . . . . .
H20 H 0.872305 0.314403 0.265505 0.106 Uiso 1 1 calc R U . . .
C25 C 1.10143(17) 0.52316(17) 0.40054(14) 0.0903(14) Uani 1 1 d . . . . .
H25 H 1.137913 0.529175 0.396995 0.108 Uiso 1 1 calc R U . . .
C22 C 0.79286(18) 0.33728(18) 0.25400(14) 0.0890(14) Uani 1 1 d . . . . .
H22 H 0.780572 0.298887 0.250789 0.107 Uiso 1 1 calc R U . . .
C49 C 0.9295(2) 0.3458(2) 0.36059(15) 0.0940(15) Uani 1 1 d . . . . .
C35 C 0.96583(17) 0.30508(19) 0.47689(16) 0.0988(17) Uani 1 1 d . . . . .
H35 H 0.929146 0.275310 0.472958 0.119 Uiso 1 1 calc R U . . .
N3 N 1.0217(2) 0.20772(19) 0.47130(16) 0.1170(17) Uani 1 1 d . . . . .
C13 C 1.02311(17) 0.52440(18) 0.31276(13) 0.0872(13) Uani 1 1 d . . . . .
H13 H 0.999782 0.540328 0.314804 0.105 Uiso 1 1 calc R U . . .
C43 C 0.95006(17) 0.41465(18) 0.51110(14) 0.0903(15) Uani 1 1 d . . . . .
H43 H 0.987121 0.444296 0.507913 0.108 Uiso 1 1 calc R U . . .
C52 C 0.8497(2) 0.37222(19) 0.34093(14) 0.0938(15) Uani 1 1 d . . . . .
C16 C 0.95808(18) 0.44395(19) 0.28238(14) 0.0882(14) Uani 1 1 d . . . . .
C46 C 0.95784(19) 0.29366(19) 0.39270(15) 0.0944(16) Uani 1 1 d . . . . .
H46 H 0.921304 0.266640 0.398990 0.113 Uiso 1 1 calc R U . . .
C18 C 0.87223(19) 0.43245(19) 0.26380(13) 0.0897(14) Uani 1 1 d . . . . .
H18 H 0.849627 0.447927 0.258253 0.108 Uiso 1 1 calc R U . . .
C51 C 0.9028(2) 0.41459(19) 0.34849(14) 0.0906(14) Uani 1 1 d . . . . .
H51 H 0.911910 0.452492 0.346928 0.109 Uiso 1 1 calc R U . . .
C47 C 1.0268(2) 0.3644(2) 0.36916(17) 0.1067(19) Uani 1 1 d . . . . .
H47 H 1.047071 0.395696 0.356362 0.128 Uiso 1 1 calc R U . . .
C50 C 0.9427(2) 0.40162(19) 0.35836(14) 0.0912(14) Uani 1 1 d . . . . .
H50 H 0.979041 0.430712 0.363606 0.109 Uiso 1 1 calc R U . . .
C39 C 0.88442(18) 0.31541(19) 0.51338(13) 0.0882(14) Uani 1 1 d . . . . .
H39 H 0.876944 0.277998 0.512102 0.106 Uiso 1 1 calc R U . . .
C37 C 1.05567(18) 0.3563(2) 0.47755(15) 0.1024(17) Uani 1 1 d . . . . .
H37 H 1.094099 0.369134 0.474064 0.123 Uiso 1 1 calc R U . . .
C33 C 0.79557(16) 0.34307(16) 0.45520(13) 0.0840(13) Uani 1 1 d . . . . .
H33 H 0.784029 0.304751 0.458021 0.101 Uiso 1 1 calc R U . . .
C56 C 0.666667 0.333333 0.3217(2) 0.095(3) Uani 1 3 d S T P . .
C19 C 0.85071(17) 0.37641(19) 0.26174(15) 0.0919(15) Uani 1 1 d . . . . .
C21 C 0.93794(18) 0.38709(18) 0.27931(14) 0.0925(15) Uani 1 1 d . . . . .
H21 H 0.960809 0.371873 0.284780 0.111 Uiso 1 1 calc R U . . .
C54 C 0.8765(2) 0.3026(2) 0.35274(16) 0.1032(17) Uani 1 1 d . . . . .
H54 H 0.867514 0.264753 0.354298 0.124 Uiso 1 1 calc R U . . .
C15 C 1.09286(19) 0.5103(2) 0.31703(14) 0.0923(15) Uani 1 1 d . . . . .
H15 H 1.127707 0.514155 0.322821 0.111 Uiso 1 1 calc R U . . .
C14 C 1.05427(18) 0.4693(2) 0.29896(15) 0.0947(15) Uani 1 1 d . . . . .
H14 H 1.057428 0.440060 0.289679 0.114 Uiso 1 1 calc R U . . .
C53 C 0.8367(2) 0.3163(2) 0.34248(15) 0.1018(17) Uani 1 1 d . . . . .
H53 H 0.800744 0.287441 0.336548 0.122 Uiso 1 1 calc R U . . .
C23 C 0.666667 0.333333 0.2473(2) 0.088(2) Uani 1 3 d S T P . .
C48 C 1.0477(2) 0.3408(2) 0.38696(16) 0.1049(18) Uani 1 1 d . . . . .
H48 H 1.086255 0.352688 0.388822 0.126 Uiso 1 1 calc R U . . .
C36 C 1.03555(18) 0.3822(2) 0.49467(16) 0.1007(17) Uani 1 1 d . . . . .
H36 H 1.056347 0.416551 0.505146 0.121 Uiso 1 1 calc R U . . .
C55 C 0.8085(2) 0.3868(2) 0.33281(15) 0.0967(15) Uani 1 1 d . . . . .
H55 H 0.819371 0.425196 0.331072 0.116 Uiso 1 1 calc R U . . .
C2 C 1.1139(3) 0.6835(2) 0.40148(17) 0.1102(19) Uani 1 1 d . . . . .
H2A H 1.087733 0.688908 0.389027 0.165 Uiso 1 1 calc R U . . .
H2B H 1.134732 0.716094 0.414495 0.165 Uiso 1 1 calc R U . . .
H2C H 1.093085 0.650023 0.413893 0.165 Uiso 1 1 calc R U . . .
C8 C 0.9707(3) 0.1770(3) 0.4884(2) 0.132(3) Uani 1 1 d . . . . .
H8A H 0.957538 0.202377 0.494827 0.198 Uiso 1 1 calc R U . . .
H8B H 0.977801 0.160482 0.506192 0.198 Uiso 1 1 calc R U . . .
H8C H 0.942089 0.147268 0.475925 0.198 Uiso 1 1 calc R U . . .
C1 C 1.1924(2) 0.6687(3) 0.40153(17) 0.1123(19) Uani 1 1 d . . . . .
H1A H 1.212162 0.654430 0.389419 0.168 Uiso 1 1 calc R U . . .
H1B H 1.171330 0.641877 0.417473 0.168 Uiso 1 1 calc R U . . .
H1C H 1.219460 0.704505 0.410533 0.168 Uiso 1 1 calc R U . . .
C4 C 1.1626(4) 0.7214(2) 0.3343(2) 0.135(3) Uani 1 1 d . . . . .
H4A H 1.189805 0.751385 0.321031 0.162 Uiso 1 1 calc R U . . .
H4B H 1.130110 0.726972 0.336698 0.162 Uiso 1 1 calc R U . . .
C10 C 1.0094(4) 0.1479(3) 0.4305(3) 0.160(4) Uani 1 1 d . . . . .
H10A H 0.969791 0.122395 0.435935 0.193 Uiso 1 1 calc R U . . .
H10B H 1.023371 0.125551 0.420233 0.193 Uiso 1 1 calc R U . . .
C6 C 1.1030(4) 0.6578(3) 0.2950(2) 0.142(3) Uani 1 1 d . . . . .
H6A H 1.082915 0.618214 0.289478 0.214 Uiso 1 1 calc R U . . .
H6B H 1.123038 0.680284 0.277409 0.214 Uiso 1 1 calc R U . . .
H6C H 1.076286 0.668835 0.302019 0.214 Uiso 1 1 calc R U . . .
C12 C 0.9629(4) 0.1693(3) 0.3868(3) 0.172(4) Uani 1 1 d . . . . .
H12A H 0.930098 0.165822 0.397185 0.258 Uiso 1 1 calc R U . . .
H12B H 0.955125 0.132327 0.380020 0.258 Uiso 1 1 calc R U . . .
H12C H 0.971655 0.193995 0.369393 0.258 Uiso 1 1 calc R U . . .
C3 C 1.1868(4) 0.7266(2) 0.3620(2) 0.138(3) Uani 1 1 d . . . . .
H3A H 1.191135 0.760465 0.372033 0.166 Uiso 1 1 calc R U . . .
H3B H 1.224511 0.731504 0.359174 0.166 Uiso 1 1 calc R U . . .
C7 C 1.0679(3) 0.2424(3) 0.4926(2) 0.143(3) Uani 1 1 d . . . . .
H7A H 1.102453 0.265006 0.481243 0.214 Uiso 1 1 calc R U . . .
H7B H 1.073044 0.218070 0.506580 0.214 Uiso 1 1 calc R U . . .
H7C H 1.058489 0.267100 0.503825 0.214 Uiso 1 1 calc R U . . .
C9 C 1.0398(4) 0.1704(4) 0.4563(3) 0.154(3) Uani 1 1 d . . . . .
H9A H 1.080014 0.192264 0.451382 0.185 Uiso 1 1 calc R U . . .
H9B H 1.034053 0.140066 0.470282 0.185 Uiso 1 1 calc R U . . .
C5 C 1.1915(3) 0.6624(3) 0.3049(2) 0.142(3) Uani 1 1 d . . . . .
H5A H 1.218800 0.666974 0.320352 0.213 Uiso 1 1 calc R U . . .
H5B H 1.209814 0.691464 0.289594 0.213 Uiso 1 1 calc R U . . .
H5C H 1.176517 0.625553 0.295513 0.213 Uiso 1 1 calc R U . . .
C11 C 1.0647(4) 0.2173(3) 0.3914(3) 0.192(5) Uani 1 1 d . . . . .
H11A H 1.061871 0.190406 0.376138 0.289 Uiso 1 1 calc R U . . .
H11B H 1.095779 0.225540 0.405002 0.289 Uiso 1 1 calc R U . . .
H11C H 1.071457 0.251815 0.381512 0.289 Uiso 1 1 calc R U . . .
O1 O 0.78659(18) 0.4858(2) 0.26888(16) 0.1368(19) Uani 1 1 d . . . . .
O2 O 0.7844(2) 0.4899(2) 0.31656(17) 0.143(2) Uani 1 1 d . . . . .
N21 N 0.7942(3) 0.5115(2) 0.2926(2) 0.135(2) Uani 1 1 d . . . . .
O3 O 0.7981(4) 0.5608(3) 0.29002(19) 0.199(3) Uani 1 1 d . . . . .
N23 N 0.8225(3) 0.6593(3) 0.4423(2) 0.165(3) Uani 1 1 d . . . . .
O6 O 0.7766(2) 0.6228(4) 0.4429(3) 0.239(5) Uani 1 1 d . . . . .
O5 O 0.8171(4) 0.6994(4) 0.4379(3) 0.238(4) Uani 1 1 d . . . . .
O9 O 0.7855(3) 0.4868(4) 0.4713(4) 0.225(7) Uani 1 1 d . . . . .
O4 O 0.8632(3) 0.6593(5) 0.4517(3) 0.298(7) Uani 1 1 d . . . . .
N22 N 0.8033(3) 0.4975(4) 0.4905(4) 0.209(7) Uani 1 1 d . . . . .
O8 O 0.7719(3) 0.4854(3) 0.5186(4) 0.304(8) Uani 1 1 d . . . . .
O7 O 0.8543(2) 0.5209(3) 0.5008(2) 0.195(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N9 Pd1 N1 93.56(17) . . ?
N9 Pd1 N2 179.23(19) . . ?
N5 Pd1 N9 87.38(17) . . ?
N5 Pd1 N1 178.15(17) . . ?
N5 Pd1 N2 93.23(19) . . ?
N1 Pd1 N2 85.8(2) . . ?
N17 Pd2 N4 177.4(2) . . ?
N17 Pd2 N3 91.3(2) . . ?
N13 Pd2 N17 88.52(19) . . ?
N13 Pd2 N4 93.6(2) . . ?
N13 Pd2 N3 179.8(2) . . ?
N4 Pd2 N3 86.6(2) . . ?
C010 N10 C27 126.7(4) . . ?
C24 N10 C27 125.1(3) . . ?
C24 N10 C010 107.7(4) . . ?
N11 N12 H12 121.6 . . ?
C34 N12 H12 121.6 . . ?
C34 N12 N11 116.9(3) . . ?
C44 N19 N20 115.2(4) . . ?
N19 N20 H20A 121.5 . . ?
C45 N20 N19 117.0(3) . . ?
C45 N20 H20A 121.5 . . ?
C13 N6 C16 124.6(4) . . ?
C13 N6 C14 107.6(4) . . ?
C14 N6 C16 127.6(4) . . ?
C24 N9 Pd1 124.2(3) . . ?
C24 N9 C25 106.7(4) . . ?
C25 N9 Pd1 128.0(3) . . ?
C13 N5 Pd1 127.4(3) . . ?
C13 N5 C15 106.9(4) . . ?
C15 N5 Pd1 125.5(3) . . ?
C35 N18 C38 125.3(4) . . ?
C35 N18 C36 107.7(4) . . ?
C36 N18 C38 126.8(4) . . ?
C35 N17 Pd2 124.8(4) . . ?
C35 N17 C37 106.0(5) . . ?
C37 N17 Pd2 129.1(3) . . ?
C33 N11 N12 115.4(3) . . ?
C46 N14 C49 124.0(4) . . ?
C46 N14 C47 108.4(4) . . ?
C47 N14 C49 127.5(5) . . ?
N7 N8 H8 121.5 . . ?
C23 N8 H8 121.5 . . ?
C23 N8 N7 117.0(3) . . ?
N15 N16 H16 120.5 . . ?
C56 N16 H16 120.5 . . ?
C56 N16 N15 118.9(4) . . ?
C55 N15 N16 116.5(4) . . ?
C2 N1 Pd1 111.2(3) . . ?
C2 N1 C1 108.2(5) . . ?
C2 N1 C3 112.8(5) . . ?
C1 N1 Pd1 110.0(3) . . ?
C1 N1 C3 108.5(5) . . ?
C3 N1 Pd1 106.0(4) . . ?
C22 N7 N8 115.8(4) . . ?
C4 N2 Pd1 104.4(4) . . ?
C4 N2 C6 110.9(6) . . ?
C4 N2 C5 113.2(6) . . ?
C6 N2 Pd1 114.3(4) . . ?
C6 N2 C5 106.6(7) . . ?
C5 N2 Pd1 107.5(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(4) . . ?
C46 N13 Pd2 127.0(4) . . ?
C46 N13 C48 105.2(5) . . ?
C48 N13 Pd2 127.2(4) . . ?
C29 C30 C31 118.4(4) . . ?
C29 C30 C33 118.6(3) . . ?
C31 C30 C33 123.0(4) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.2(4) . . ?
C27 C28 H28 120.4 . . ?
C28 C27 N10 119.2(4) . . ?
C28 C27 C32 122.3(4) . . ?
C32 C27 N10 118.2(4) . . ?
N20 C45 N20 119.999(14) . 2_655 ?
N20 C45 N20 120.001(13) 3_665 2_655 ?
N20 C45 N20 119.996(13) . 3_665 ?
C41 C40 H40 119.6 . . ?
C41 C40 C39 120.9(4) . . ?
C39 C40 H40 119.6 . . ?
C43 C38 N18 118.8(4) . . ?
C39 C38 N18 118.3(4) . . ?
C39 C38 C43 122.8(4) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C18 C17 C16 118.5(4) . . ?
C10 N4 Pd2 103.5(5) . . ?
C12 N4 Pd2 112.3(4) . . ?
C12 N4 C10 110.9(6) . . ?
C11 N4 Pd2 110.5(5) . . ?
C11 N4 C10 109.8(6) . . ?
C11 N4 C12 109.8(8) . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 120.9(4) . . ?
C43 C42 H42 119.5 . . ?
N10 C010 H010 127.1 . . ?
C25 C010 N10 105.8(4) . . ?
C25 C010 H010 127.1 . . ?
C27 C32 H32 120.9 . . ?
C31 C32 C27 118.3(4) . . ?
C31 C32 H32 120.9 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.3(4) . . ?
C32 C31 H31 119.4 . . ?
N12 C34 N12 119.81(8) . 3_665 ?
N12 C34 N12 119.81(8) . 2_655 ?
N12 C34 N12 119.81(8) 3_665 2_655 ?
C40 C41 C44 121.5(4) . . ?
C42 C41 C40 119.4(4) . . ?
C42 C41 C44 118.7(4) . . ?
N10 C24 H24 124.9 . . ?
N9 C24 N10 110.2(4) . . ?
N9 C24 H24 124.9 . . ?
N19 C44 C41 119.6(4) . . ?
N19 C44 H44 120.2 . . ?
C41 C44 H44 120.2 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C21 C20 C19 119.0(4) . . ?
N9 C25 H25 125.2 . . ?
C010 C25 N9 109.5(4) . . ?
C010 C25 H25 125.2 . . ?
N7 C22 H22 120.8 . . ?
N7 C22 C19 118.3(4) . . ?
C19 C22 H22 120.8 . . ?
C50 C49 N14 118.4(4) . . ?
C54 C49 N14 120.8(4) . . ?
C54 C49 C50 120.6(5) . . ?
N18 C35 N17 111.6(4) . . ?
N18 C35 H35 124.2 . . ?
N17 C35 H35 124.2 . . ?
C8 N3 Pd2 112.2(4) . . ?
C8 N3 C7 108.3(7) . . ?
C8 N3 C9 113.0(6) . . ?
C7 N3 Pd2 114.0(4) . . ?
C7 N3 C9 104.5(6) . . ?
C9 N3 Pd2 104.7(6) . . ?
N6 C13 H13 125.0 . . ?
N5 C13 N6 109.9(4) . . ?
N5 C13 H13 125.0 . . ?
C38 C43 C42 118.1(4) . . ?
C38 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
C51 C52 C53 119.9(5) . . ?
C51 C52 C55 118.6(4) . . ?
C53 C52 C55 121.5(5) . . ?
C17 C16 N6 119.2(4) . . ?
C21 C16 N6 119.9(4) . . ?
C21 C16 C17 120.6(4) . . ?
N14 C46 N13 109.9(4) . . ?
N14 C46 H46 125.0 . . ?
N13 C46 H46 125.0 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 121.9(4) . . ?
C19 C18 H18 119.0 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 120.0(4) . . ?
C50 C51 H51 120.0 . . ?
N14 C47 H47 126.9 . . ?
C48 C47 N14 106.2(5) . . ?
C48 C47 H47 126.9 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(4) . . ?
C51 C50 H50 119.9 . . ?
C40 C39 H39 121.2 . . ?
C38 C39 C40 117.6(4) . . ?
C38 C39 H39 121.2 . . ?
N17 C37 H37 125.4 . . ?
C36 C37 N17 109.2(4) . . ?
C36 C37 H37 125.4 . . ?
N11 C33 C30 120.1(4) . . ?
N11 C33 H33 119.9 . . ?
C30 C33 H33 119.9 . . ?
N16 C56 N16 119.99(2) 3_665 . ?
N16 C56 N16 119.99(2) . 2_655 ?
N16 C56 N16 119.99(2) 3_665 2_655 ?
C20 C19 C22 116.8(4) . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 C22 123.8(4) . . ?
C20 C21 C16 120.3(4) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C49 C54 H54 120.7 . . ?
C49 C54 C53 118.6(5) . . ?
C53 C54 H54 120.7 . . ?
N5 C15 H15 125.6 . . ?
N5 C15 C14 108.7(4) . . ?
C14 C15 H15 125.6 . . ?
N6 C14 C15 106.8(4) . . ?
N6 C14 H14 126.6 . . ?
C15 C14 H14 126.6 . . ?
C52 C53 C54 120.6(5) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
N8 C23 N8 119.95(4) . 3_665 ?
N8 C23 N8 119.95(4) 3_665 2_655 ?
N8 C23 N8 119.95(5) . 2_655 ?
N13 C48 H48 124.9 . . ?
C47 C48 N13 110.3(5) . . ?
C47 C48 H48 124.9 . . ?
N18 C36 H36 127.3 . . ?
C37 C36 N18 105.4(5) . . ?
C37 C36 H36 127.3 . . ?
N15 C55 C52 122.1(5) . . ?
N15 C55 H55 118.9 . . ?
C52 C55 H55 118.9 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C4 H4A 108.6 . . ?
N2 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C3 C4 N2 114.5(6) . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
N4 C10 H10A 109.1 . . ?
N4 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C9 C10 N4 112.3(6) . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 N1 112.7(6) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C9 H9A 109.7 . . ?
N3 C9 H9B 109.7 . . ?
C10 C9 N3 110.0(7) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 N21 O3 115.3(9) . . ?
O2 N21 O1 123.5(6) . . ?
O2 N21 O3 118.4(8) . . ?
O6 N23 O5 102.5(9) . . ?
O6 N23 O4 127.5(12) . . ?
O4 N23 O5 127.1(10) . . ?
O9 N22 O8 122.8(13) . . ?
O9 N22 O7 137(2) . . ?
O7 N22 O8 100.6(15) . . ?
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 N9 2.040(4) . ?
Pd1 N5 2.019(4) . ?
Pd1 N1 2.046(4) . ?
Pd1 N2 2.057(5) . ?
Pd2 N17 2.039(5) . ?
Pd2 N13 2.024(5) . ?
Pd2 N4 2.041(5) . ?
Pd2 N3 2.068(5) . ?
N10 C27 1.460(5) . ?
N10 C010 1.390(5) . ?
N10 C24 1.325(6) . ?
N12 H12 0.8800 . ?
N12 N11 1.375(5) . ?
N12 C34 1.341(3) . ?
N19 N20 1.373(5) . ?
N19 C44 1.283(6) . ?
N20 H20A 0.8800 . ?
N20 C45 1.342(4) . ?
N6 C13 1.342(6) . ?
N6 C16 1.426(6) . ?
N6 C14 1.359(6) . ?
N9 C24 1.321(5) . ?
N9 C25 1.367(6) . ?
N5 C13 1.334(6) . ?
N5 C15 1.355(6) . ?
N18 C38 1.447(6) . ?
N18 C35 1.302(7) . ?
N18 C36 1.405(5) . ?
N17 C35 1.324(6) . ?
N17 C37 1.379(7) . ?
N11 C33 1.283(5) . ?
N14 C49 1.411(7) . ?
N14 C46 1.331(7) . ?
N14 C47 1.378(6) . ?
N8 H8 0.8800 . ?
N8 N7 1.397(5) . ?
N8 C23 1.320(4) . ?
N16 H16 0.8800 . ?
N16 N15 1.377(6) . ?
N16 C56 1.313(4) . ?
N15 C55 1.303(6) . ?
N1 C2 1.473(8) . ?
N1 C1 1.492(7) . ?
N1 C3 1.509(8) . ?
N7 C22 1.274(6) . ?
N2 C4 1.473(8) . ?
N2 C6 1.491(9) . ?
N2 C5 1.538(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(6) . ?
C29 C28 1.382(6) . ?
N13 C46 1.345(6) . ?
N13 C48 1.383(7) . ?
C30 C31 1.399(5) . ?
C30 C33 1.459(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.357(6) . ?
C27 C32 1.387(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(6) . ?
C40 C39 1.412(6) . ?
C38 C43 1.387(6) . ?
C38 C39 1.368(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.400(7) . ?
C17 C18 1.369(6) . ?
N4 C10 1.570(10) . ?
N4 C12 1.537(12) . ?
N4 C11 1.455(10) . ?
C42 H42 0.9500 . ?
C42 C41 1.381(6) . ?
C42 C43 1.394(6) . ?
C010 H010 0.9500 . ?
C010 C25 1.333(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.367(6) . ?
C31 H31 0.9500 . ?
C41 C44 1.463(6) . ?
C24 H24 0.9500 . ?
C44 H44 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.436(6) . ?
C20 C21 1.360(7) . ?
C25 H25 0.9500 . ?
C22 H22 0.9500 . ?
C22 C19 1.455(6) . ?
C49 C50 1.400(7) . ?
C49 C54 1.395(7) . ?
C35 H35 0.9500 . ?
N3 C8 1.448(9) . ?
N3 C7 1.490(10) . ?
N3 C9 1.508(9) . ?
C13 H13 0.9500 . ?
C43 H43 0.9500 . ?
C52 C51 1.386(7) . ?
C52 C53 1.403(6) . ?
C52 C55 1.432(7) . ?
C16 C21 1.388(6) . ?
C46 H46 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.357(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.392(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.328(8) . ?
C50 H50 0.9500 . ?
C39 H39 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.342(8) . ?
C33 H33 0.9500 . ?
C21 H21 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.408(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.363(7) . ?
C14 H14 0.9500 . ?
C53 H53 0.9500 . ?
C48 H48 0.9500 . ?
C36 H36 0.9500 . ?
C55 H55 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.375(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.375(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O1 N21 1.229(9) . ?
O2 N21 1.186(9) . ?
N21 O3 1.320(8) . ?
N23 O6 1.162(9) . ?
N23 O5 1.206(11) . ?
N23 O4 1.199(10) . ?
O9 N22 0.96(2) . ?
N22 O8 1.46(2) . ?
N22 O7 1.307(12) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N9 C24 N10 168.9(3) . . . . ?
Pd1 N9 C25 C010 -168.0(4) . . . . ?
Pd1 N5 C13 N6 -175.9(3) . . . . ?
Pd1 N5 C15 C14 176.7(4) . . . . ?
Pd1 N1 C3 C4 29.3(9) . . . . ?
Pd1 N2 C4 C3 38.6(9) . . . . ?
Pd2 N17 C35 N18 -176.6(4) . . . . ?
Pd2 N17 C37 C36 176.4(4) . . . . ?
Pd2 N13 C46 N14 170.9(4) . . . . ?
Pd2 N13 C48 C47 -171.0(4) . . . . ?
Pd2 N4 C10 C9 -37.1(8) . . . . ?
Pd2 N3 C9 C10 -42.7(8) . . . . ?
N10 C27 C32 C31 172.7(5) . . . . ?
N10 C010 C25 N9 -0.8(6) . . . . ?
N12 N11 C33 C30 176.7(5) . . . . ?
N19 N20 C45 N20 8.2(13) . . . 3_665 ?
N19 N20 C45 N20 -172.5(6) . . . 2_655 ?
N20 N19 C44 C41 -176.8(5) . . . . ?
N6 C16 C21 C20 173.0(5) . . . . ?
N5 C15 C14 N6 -1.1(6) . . . . ?
N18 C38 C43 C42 171.1(5) . . . . ?
N18 C38 C39 C40 -170.2(5) . . . . ?
N17 C37 C36 N18 1.3(7) . . . . ?
N11 N12 C34 N12 171.6(6) . . . 3_665 ?
N11 N12 C34 N12 -17.1(12) . . . 2_655 ?
N14 C49 C50 C51 -174.9(5) . . . . ?
N14 C49 C54 C53 175.5(6) . . . . ?
N14 C47 C48 N13 -0.6(7) . . . . ?
N8 N7 C22 C19 -172.2(5) . . . . ?
N16 N15 C55 C52 177.1(6) . . . . ?
N15 N16 C56 N16 -14.6(14) . . . 3_665 ?
N15 N16 C56 N16 167.2(6) . . . 2_655 ?
N7 N8 C23 N8 4.8(13) . . . 2_655 ?
N7 N8 C23 N8 -170.9(6) . . . 3_665 ?
N7 C22 C19 C20 171.2(6) . . . . ?
N7 C22 C19 C18 -6.5(10) . . . . ?
N2 C4 C3 N1 -47.4(11) . . . . ?
C29 C30 C31 C32 3.0(9) . . . . ?
C29 C30 C33 N11 -171.3(5) . . . . ?
C29 C28 C27 N10 -171.8(5) . . . . ?
C29 C28 C27 C32 1.5(8) . . . . ?
C30 C29 C28 C27 0.0(8) . . . . ?
C28 C29 C30 C31 -2.2(9) . . . . ?
C28 C29 C30 C33 176.5(5) . . . . ?
C28 C27 C32 C31 -0.7(9) . . . . ?
C27 N10 C010 C25 172.6(5) . . . . ?
C27 N10 C24 N9 -172.3(5) . . . . ?
C27 C32 C31 C30 -1.5(9) . . . . ?
C40 C41 C44 N19 -0.1(9) . . . . ?
C38 N18 C35 N17 174.3(5) . . . . ?
C38 N18 C36 C37 -175.4(5) . . . . ?
C17 C16 C21 C20 -1.8(9) . . . . ?
C17 C18 C19 C20 -3.4(9) . . . . ?
C17 C18 C19 C22 174.3(6) . . . . ?
N4 C10 C9 N3 55.0(10) . . . . ?
C42 C41 C44 N19 173.6(6) . . . . ?
C010 N10 C27 C28 -31.4(8) . . . . ?
C010 N10 C27 C32 155.0(5) . . . . ?
C010 N10 C24 N9 -0.1(6) . . . . ?
C31 C30 C33 N11 7.3(9) . . . . ?
C34 N12 N11 C33 -170.6(6) . . . . ?
C41 C40 C39 C38 -3.0(9) . . . . ?
C41 C42 C43 C38 1.0(9) . . . . ?
C24 N10 C27 C28 139.3(5) . . . . ?
C24 N10 C27 C32 -34.2(8) . . . . ?
C24 N10 C010 C25 0.6(6) . . . . ?
C24 N9 C25 C010 0.8(6) . . . . ?
C44 N19 N20 C45 175.1(7) . . . . ?
C25 N9 C24 N10 -0.4(6) . . . . ?
C49 N14 C46 N13 -174.2(5) . . . . ?
C49 N14 C47 C48 174.8(6) . . . . ?
C49 C54 C53 C52 -1.6(10) . . . . ?
C35 N18 C38 C43 -147.6(6) . . . . ?
C35 N18 C38 C39 28.1(8) . . . . ?
C35 N18 C36 C37 -0.2(7) . . . . ?
C35 N17 C37 C36 -1.9(7) . . . . ?
C13 N6 C16 C17 26.1(8) . . . . ?
C13 N6 C16 C21 -148.7(5) . . . . ?
C13 N6 C14 C15 1.1(6) . . . . ?
C13 N5 C15 C14 0.6(6) . . . . ?
C43 C38 C39 C40 5.4(9) . . . . ?
C43 C42 C41 C40 1.2(9) . . . . ?
C43 C42 C41 C44 -172.5(5) . . . . ?
C52 C51 C50 C49 0.3(9) . . . . ?
C16 N6 C13 N5 174.9(5) . . . . ?
C16 N6 C14 C15 -174.4(5) . . . . ?
C16 C17 C18 C19 -1.3(9) . . . . ?
C46 N14 C49 C50 136.6(6) . . . . ?
C46 N14 C49 C54 -38.9(9) . . . . ?
C46 N14 C47 C48 -0.3(7) . . . . ?
C46 N13 C48 C47 1.2(7) . . . . ?
C18 C17 C16 N6 -170.8(5) . . . . ?
C18 C17 C16 C21 4.0(9) . . . . ?
C51 C52 C53 C54 2.4(10) . . . . ?
C51 C52 C55 N15 -174.5(6) . . . . ?
C47 N14 C49 C50 -37.8(9) . . . . ?
C47 N14 C49 C54 146.8(7) . . . . ?
C47 N14 C46 N13 1.0(7) . . . . ?
C50 C49 C54 C53 0.2(10) . . . . ?
C39 C40 C41 C42 -0.2(9) . . . . ?
C39 C40 C41 C44 173.4(5) . . . . ?
C39 C38 C43 C42 -4.5(9) . . . . ?
C37 N17 C35 N18 1.8(7) . . . . ?
C33 C30 C31 C32 -175.6(5) . . . . ?
C56 N16 N15 C55 -167.4(7) . . . . ?
C19 C20 C21 C16 -3.0(9) . . . . ?
C21 C20 C19 C22 -172.3(6) . . . . ?
C21 C20 C19 C18 5.5(9) . . . . ?
C54 C49 C50 C51 0.5(9) . . . . ?
C15 N5 C13 N6 0.2(6) . . . . ?
C14 N6 C13 N5 -0.8(6) . . . . ?
C14 N6 C16 C17 -159.1(6) . . . . ?
C14 N6 C16 C21 26.1(9) . . . . ?
C53 C52 C51 C50 -1.7(9) . . . . ?
C53 C52 C55 N15 3.0(10) . . . . ?
C23 N8 N7 C22 175.9(7) . . . . ?
C48 N13 C46 N14 -1.4(7) . . . . ?
C36 N18 C38 C43 26.8(9) . . . . ?
C36 N18 C38 C39 -157.5(5) . . . . ?
C36 N18 C35 N17 -1.0(7) . . . . ?
C55 C52 C51 C50 175.8(6) . . . . ?
C55 C52 C53 C54 -175.1(6) . . . . ?
C2 N1 C3 C4 -92.7(8) . . . . ?
C8 N3 C9 C10 79.7(10) . . . . ?
C1 N1 C3 C4 147.4(8) . . . . ?
C6 N2 C4 C3 162.2(8) . . . . ?
C12 N4 C10 C9 -157.7(7) . . . . ?
C7 N3 C9 C10 -162.8(8) . . . . ?
C5 N2 C4 C3 -78.0(9) . . . . ?
C11 N4 C10 C9 80.9(9) . . . . ?
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 -0.536 -0.430 -0.746 14225.4 4611.4 '12 5[NO3]20[H2O]'
