#------------------------------------------------------------------------------
#$Date: 2016-08-16 08:57:20 +0300 (Tue, 16 Aug 2016) $
#$Revision: 185825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/62/7226262.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_7226262
loop_
_publ_author_name
'Blanco, Víctor'
'Abella, Dolores'
'Rama, Tamara'
'Alvariño, Cristina'
'García, Marcos D.'
'Peinador, Carlos'
'Quintela, José María'
_publ_section_title
;
 Guest-induced stereoselective self-assembly of quinoline-containing
 Pd(II) and Pt(II) metallacycles
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA14909J
_journal_year                    2016
_chemical_formula_sum            'C92 H80 N16 O34 Pd2'
_chemical_formula_weight         2166.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-12 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.801(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.126(5)
_cell_length_b                   20.379(5)
_cell_length_c                   25.002(5)
_cell_measurement_reflns_used    6101
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.101
_cell_measurement_theta_min      5.921
_cell_volume                     9503(4)
_computing_cell_refinement       'SAINT V7.12A (Bruker 2004) in Apex2 suite.'
_computing_data_collection       'Apex2 V.1.0-27 (Bruker, 2005)'
_computing_data_reduction
'SAINT and XPREP 6.14 COPYRIGHT(c) 2003 Bruker-AXS'
_computing_molecular_graphics    'ORTEP3, Chimera 1.10.2'
_computing_publication_material  'ORTEP3, Chimera 1.10.2'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Sir92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker X8 Apex'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46176
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         1.480
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       prism
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.085
_platon_squeeze_details
;
One of the nitrate counterions in the assymmetric
unit is disordered and could not be modelled adequately
by assigning specific positions to those atoms.
These 8 nitrate anions in the unit cell have been 
treated as a diffuse contribution 
to the overall scattering by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         11712
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0840
_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)+(0.1944P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2475
_refine_ls_wR_factor_ref         0.2962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7215
_reflns_number_total             11712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra14909j2.cif
_cod_data_source_block           shelx
_cod_database_code               7226262
_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.
;
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.961
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7010(3) 0.0337(2) 0.0582(2) 0.0440(12) Uani 1 1 d . . . . .
H1 H 0.6575 0.0105 0.0450 0.053 Uiso 1 1 calc R U . . .
C2 C 0.7422(3) 0.0503(3) 0.0220(2) 0.0429(12) Uani 1 1 d . . . . .
C3 C 0.8053(3) 0.0852(2) 0.0418(2) 0.0359(11) Uani 1 1 d . . . . .
C4 C 0.8264(3) 0.1004(3) 0.0982(2) 0.0399(12) Uani 1 1 d . . . . .
C5 C 0.7814(3) 0.0806(3) 0.1312(2) 0.0447(13) Uani 1 1 d . . . . .
H5 H 0.7946 0.0899 0.1693 0.054 Uiso 1 1 calc R U . . .
C7 C 0.7222(5) 0.0338(3) -0.0363(3) 0.0647(19) Uani 1 1 d . . . . .
H7 H 0.6814 0.0070 -0.0496 0.078 Uiso 1 1 calc R U . . .
C8 C 0.7614(4) 0.0562(3) -0.0717(2) 0.0522(15) Uani 1 1 d . . . . .
H8 H 0.7464 0.0473 -0.1098 0.063 Uiso 1 1 calc R U . . .
C9 C 0.8267(3) 0.0941(2) -0.0510(2) 0.0403(12) Uani 1 1 d . . . . .
C10 C 0.8482(3) 0.1083(2) 0.0055(2) 0.0370(11) Uani 1 1 d . . . . .
C11 C 0.9106(3) 0.1453(2) 0.0256(2) 0.0384(11) Uani 1 1 d . . . . .
C12 C 0.9313(3) 0.1608(3) 0.0839(2) 0.0441(12) Uani 1 1 d . . . . .
H12 H 0.9721 0.1874 0.0976 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8919(3) 0.1369(3) 0.1182(3) 0.0536(15) Uani 1 1 d . . . . .
H13 H 0.9077 0.1443 0.1565 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9425(3) 0.3678(3) -0.1061(3) 0.0475(13) Uani 1 1 d . . . . .
H14 H 0.9639 0.4040 -0.0847 0.057 Uiso 1 1 calc R U . . .
C15 C 0.9698(3) 0.3035(3) -0.0914(3) 0.0484(13) Uani 1 1 d . . . . .
H15 H 1.0083 0.2973 -0.0605 0.058 Uiso 1 1 calc R U . . .
C16 C 0.9398(3) 0.2510(3) -0.1220(2) 0.0415(12) Uani 1 1 d . . . . .
C17 C 0.8839(3) 0.2612(2) -0.1677(2) 0.0398(12) Uani 1 1 d . . . . .
C18 C 0.8506(3) 0.2116(3) -0.2035(3) 0.0487(14) Uani 1 1 d . . . . .
H18 H 0.8665 0.1676 -0.1968 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7954(4) 0.2250(3) -0.2479(3) 0.0564(15) Uani 1 1 d . . . . .
H19 H 0.7729 0.1904 -0.2708 0.068 Uiso 1 1 calc R U . . .
C20 C 0.7724(3) 0.2905(3) -0.2592(3) 0.0564(15) Uani 1 1 d . . . . .
H20 H 0.7348 0.2994 -0.2901 0.068 Uiso 1 1 calc R U . . .
C21 C 0.8029(3) 0.3410(3) -0.2269(3) 0.0466(13) Uani 1 1 d . . . . .
H21 H 0.7869 0.3847 -0.2352 0.056 Uiso 1 1 calc R U . . .
C22 C 0.8592(3) 0.3278(2) -0.1804(2) 0.0412(12) Uani 1 1 d . . . . .
C23 C 0.9672(3) 0.1833(3) -0.1040(3) 0.0468(13) Uani 1 1 d . . . . .
H23A H 0.9619 0.1544 -0.1365 0.056 Uiso 1 1 calc R U . . .
H23B H 1.0189 0.1858 -0.0863 0.056 Uiso 1 1 calc R U . . .
C24 C 0.9492(3) 0.1681(2) -0.0116(2) 0.0417(12) Uani 1 1 d . . . . .
H24 H 0.9913 0.1934 0.0012 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8684(3) 0.1181(2) -0.0849(2) 0.0435(12) Uani 1 1 d . . . . .
H25 H 0.8554 0.1087 -0.1231 0.052 Uiso 1 1 calc R U . . .
C26 C 0.0000 0.2246(7) 0.2500 0.102(5) Uani 1 2 d S T P . .
C27 C 0.0000 0.1547(6) 0.2500 0.085(4) Uani 1 2 d S T P . .
C28 C -0.0470(5) 0.1187(4) 0.2789(4) 0.084(2) Uani 1 1 d . . . . .
H28 H -0.0497 0.0721 0.2776 0.101 Uiso 1 1 calc R U . . .
C29 C -0.0866(5) 0.1541(5) 0.3075(4) 0.087(3) Uani 1 1 d . . . . .
C30 C -0.0837(5) 0.2235(5) 0.3113(5) 0.097(3) Uani 1 1 d . . . . .
H30 H -0.1095 0.2470 0.3336 0.117 Uiso 1 1 calc R U . . .
C31 C -0.0384(6) 0.2577(5) 0.2789(6) 0.133(5) Uani 1 1 d . . . . .
H31 H -0.0370 0.3043 0.2788 0.160 Uiso 1 1 calc R U . . .
C32 C 0.0805(5) 0.9500(4) 0.5338(3) 0.069(2) Uani 1 1 d . . . . .
H32 H 0.1026 0.9341 0.5692 0.083 Uiso 1 1 calc R U . A 1
C33 C 0.0157(4) 0.9897(3) 0.5264(3) 0.0550(16) Uani 1 1 d . . . . .
C34 C -0.0155(4) 1.0054(4) 0.5705(3) 0.0649(19) Uani 1 1 d . . . . .
H34 H 0.0064 0.9904 0.6063 0.078 Uiso 1 1 calc R U . B 1
C35 C -0.0759(5) 1.0411(3) 0.5632(3) 0.067(2) Uani 0.5 1 d . . P C 1
C36 C 0.1091(4) 0.9358(3) 0.4902(4) 0.070(2) Uani 0.5 1 d . . P D 1
C45 C -0.0759(5) 1.0411(3) 0.5632(3) 0.067(2) Uani 0.5 1 d . . P C 2
H45 H -0.0965 1.0511 0.5935 0.081 Uiso 0.5 1 calc R U P C 2
C46 C 0.1091(4) 0.9358(3) 0.4902(4) 0.070(2) Uani 0.5 1 d . . P D 2
H46 H 0.1516 0.9102 0.4953 0.084 Uiso 0.5 1 calc R U P D 2
C63 C 0.5519(7) 0.2269(6) 0.2929(6) 0.125(5) Uani 1 1 d . . . . .
H63 H 0.5904 0.2245 0.3243 0.150 Uiso 1 1 calc R U . E 3
C64 C 0.5308(7) 0.2864(6) 0.2760(5) 0.120(5) Uani 1 1 d . . . . .
C65 C 0.5551(10) 0.3445(7) 0.2946(6) 0.171(8) Uani 1 1 d . . . . .
H65 H 0.5943 0.3444 0.3255 0.205 Uiso 1 1 calc R U . F 3
C50 C 0.5280(7) 0.1738(5) 0.2733(7) 0.136(7) Uani 0.5 1 d . . P G 3
C56 C 0.5315(12) 0.4033(6) 0.2753(5) 0.168(8) Uani 0.5 1 d . . P H 3
O6 O 0.5430(12) 0.4632(6) 0.2921(7) 0.130(7) Uani 0.5 1 d . . P H 3
H6 H 0.5717 0.4635 0.3228 0.195 Uiso 0.5 1 calc R U P H 3
O5 O 0.5445(9) 0.1068(8) 0.2855(7) 0.125(5) Uani 0.5 1 d . . P G 3
H5A H 0.5172 0.0830 0.2625 0.187 Uiso 0.5 1 calc R U P G 3
C60 C 0.5280(7) 0.1738(5) 0.2733(7) 0.136(7) Uani 0.5 1 d . . P G 4
H60 H 0.5474 0.1337 0.2894 0.163 Uiso 0.5 1 calc R U P G 4
C66 C 0.5315(12) 0.4033(6) 0.2753(5) 0.168(8) Uani 0.5 1 d . . P H 4
H66 H 0.5522 0.4428 0.2918 0.202 Uiso 0.5 1 calc R U P H 4
C43 C 0.6026(5) -0.0604(4) 0.2356(4) 0.088(3) Uani 1 1 d . . . . .
H43A H 0.5600 -0.0826 0.2436 0.106 Uiso 1 1 calc R U . . .
H43B H 0.6378 -0.0534 0.2707 0.106 Uiso 1 1 calc R U . . .
C42 C 0.6352(5) -0.1020(4) 0.1981(5) 0.094(3) Uani 1 1 d . . . . .
H42A H 0.6591 -0.1404 0.2186 0.112 Uiso 1 1 calc R U . . .
H42B H 0.5968 -0.1184 0.1677 0.112 Uiso 1 1 calc R U . . .
C80 C 0.8114(3) 0.7124(3) 0.52727(19) 0.0635(18) Uani 0.5 1 d G . P I 5
C81 C 0.8709(3) 0.6766(3) 0.5539(3) 0.087(6) Uani 0.5 1 d DG . P I 5
H81 H 0.9020 0.6576 0.5335 0.104 Uiso 0.5 1 calc R U P I 5
C82 C 0.8847(4) 0.6687(4) 0.6105(4) 0.102(6) Uani 0.5 1 d DG U P I 5
C83 C 0.8392(4) 0.6966(4) 0.6405(2) 0.097(7) Uani 0.5 1 d DG . P I 5
H83 H 0.8486 0.6912 0.6791 0.116 Uiso 0.5 1 calc R U P I 5
C84 C 0.7797(3) 0.7324(3) 0.61380(17) 0.089(2) Uani 0.5 1 d G . P I 5
H84 H 0.7486 0.7514 0.6343 0.106 Uiso 0.5 1 calc R U P I 5
C85 C 0.7659(2) 0.7403(2) 0.55721(17) 0.0563(17) Uani 0.5 1 d G . P I 5
C98 C 0.7935(4) 0.7241(3) 0.4690(3) 0.0632(19) Uani 0.5 1 d . . P I 5
H98 H 0.8241 0.7063 0.4475 0.076 Uiso 0.5 1 calc R U P I 5
C70 C 0.8114(3) 0.7124(3) 0.52727(19) 0.0635(18) Uani 0.5 1 d . . P J 6
H70 H 0.8520 0.6871 0.5442 0.076 Uiso 0.5 1 calc R U P J 6
O84 O 0.7797(3) 0.7324(3) 0.61380(17) 0.089(2) Uani 0.5 1 d . . P J 6
H94 H 0.8168 0.7095 0.6241 0.133 Uiso 0.5 1 calc R U P J 6
C75 C 0.7659(2) 0.7403(2) 0.55721(17) 0.0563(17) Uani 0.5 1 d . . P J 6
C78 C 0.7935(4) 0.7241(3) 0.4690(3) 0.0632(19) Uani 0.5 1 d . . P J 6
H78 H 0.8241 0.7063 0.4475 0.076 Uiso 0.5 1 calc R U P J 6
N1 N 0.5819(3) 0.0026(3) 0.2090(3) 0.0614(15) Uani 1 1 d . . . . .
H1A H 0.5824 0.0340 0.2349 0.074 Uiso 1 1 calc R U . . .
H1B H 0.5365 -0.0003 0.1881 0.074 Uiso 1 1 calc R U . . .
N2 N 0.6877(3) -0.0649(2) 0.1754(2) 0.0516(12) Uani 1 1 d . . . . .
H2A H 0.6934 -0.0838 0.1436 0.062 Uiso 1 1 calc R U . . .
H2B H 0.7309 -0.0645 0.1996 0.062 Uiso 1 1 calc R U . . .
N3 N 0.7195(3) 0.0487(2) 0.11137(19) 0.0405(10) Uani 1 1 d . . . . .
N4 N 0.9277(2) 0.15489(19) -0.06516(19) 0.0389(10) Uani 1 1 d . . . . .
N5 N 0.8899(2) 0.3785(2) -0.14749(19) 0.0419(10) Uani 1 1 d . . . . .
N6 N 0.8219(4) 0.9814(3) 0.2862(3) 0.080(2) Uani 1 1 d . . . . .
N8 N 0.2385(10) 0.8225(7) 0.4058(7) 0.236(5) Uani 1 1 d D U . . .
O1 O 0.8684(6) 0.9920(6) 0.3269(4) 0.200(6) Uani 1 1 d . . . . .
O2 O 0.8037(4) 1.0234(3) 0.2515(3) 0.099(2) Uani 1 1 d . . . . .
O3 O 0.7915(4) 0.9311(3) 0.2844(3) 0.100(2) Uani 1 1 d . . . . .
O4 O -0.1279(5) 0.1244(4) 0.3381(3) 0.117(2) Uani 1 1 d . . . . .
H4 H -0.1240 0.0835 0.3358 0.176 Uiso 1 1 calc R U . . .
O7 O 0.1677(6) 0.8997(5) 0.4926(6) 0.090(3) Uani 0.5 1 d . . P . .
H7A H 0.1837 0.8872 0.5250 0.135 Uiso 0.5 1 calc R U P D 1
O8 O -0.1132(7) 1.0557(6) 0.6045(5) 0.085(3) Uani 0.5 1 d . . P . .
H8A H -0.1496 1.0783 0.5912 0.127 Uiso 0.5 1 calc R U P C 1
O12 O 0.2010(11) 0.7665(7) 0.4175(8) 0.295(7) Uani 1 1 d D U . . .
O25 O 0.9388(8) 0.6307(7) 0.6378(5) 0.128(6) Uani 0.5 1 d D . P . .
H25A H 0.9627 0.6166 0.6158 0.191 Uiso 0.5 1 calc R U P I 5
O69 O 0.2363(5) 0.8829(5) 0.4086(4) 0.151(3) Uani 1 1 d D U . . .
O70 O 0.2942(10) 0.8015(9) 0.3839(8) 0.302(7) Uani 1 1 d D U . . .
Pd1 Pd 0.65044(2) 0.02834(2) 0.16072(2) 0.04351(19) Uani 1 1 d . . . . .
O52 O -0.1141(6) 0.2408(5) 0.5016(6) 0.212(6) Uani 1 1 d . . . . .
O50 O 0.2825(10) 0.6580(10) 0.4080(8) 0.082(6) Uani 0.355(17) 1 d . U P K 7
O54 O 0.1396(11) 0.6079(7) 0.3859(13) 0.142(12) Uani 0.355(17) 1 d . U P K 7
O40 O 0.321(2) 0.704(2) 0.4022(15) 0.344(19) Uani 0.645(17) 1 d . U P K 8
O44 O 0.232(2) 0.6356(18) 0.3986(12) 0.37(2) Uani 0.645(17) 1 d . U P K 8
O51 O 0.3819(13) 0.8774(8) 0.5004(10) 0.421(18) 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 0.0033 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
N3 C1 C2 122.5(6) . .
N3 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C1 C2 C3 118.2(5) . .
C1 C2 C7 122.7(6) . .
C3 C2 C7 119.1(5) . .
C2 C3 C4 120.0(5) . .
C2 C3 C10 121.1(5) . .
C4 C3 C10 118.9(5) . .
C5 C4 C3 117.1(5) . .
C5 C4 C13 123.5(5) . .
C3 C4 C13 119.4(5) . .
N3 C5 C4 122.5(5) . .
N3 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
C8 C7 C2 120.7(6) . .
C8 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
C7 C8 C9 120.0(6) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C25 C9 C10 117.6(5) . .
C25 C9 C8 122.4(5) . .
C10 C9 C8 120.0(5) . .
C11 C10 C9 120.3(5) . .
C11 C10 C3 120.6(5) . .
C9 C10 C3 119.1(5) . .
C24 C11 C10 118.3(5) . .
C24 C11 C12 122.1(5) . .
C10 C11 C12 119.6(5) . .
C13 C12 C11 119.5(5) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C12 C13 C4 121.8(5) . .
C12 C13 H13 119.1 . .
C4 C13 H13 119.1 . .
N5 C14 C15 122.6(6) . .
N5 C14 H14 118.7 . .
C15 C14 H14 118.7 . .
C16 C15 C14 119.3(6) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C15 C16 C17 119.5(5) . .
C15 C16 C23 118.3(5) . .
C17 C16 C23 122.2(5) . .
C16 C17 C18 124.8(5) . .
C16 C17 C22 118.2(5) . .
C18 C17 C22 117.0(5) . .
C19 C18 C17 121.9(5) . .
C19 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C18 C19 C20 119.7(6) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C21 C20 C19 121.5(6) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 C21 C22 119.4(5) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
N5 C22 C21 119.6(5) . .
N5 C22 C17 120.0(5) . .
C21 C22 C17 120.5(5) . .
N4 C23 C16 111.1(4) . .
N4 C23 H23A 109.4 . .
C16 C23 H23A 109.4 . .
N4 C23 H23B 109.4 . .
C16 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
N4 C24 C11 120.8(5) . .
N4 C24 H24 119.6 . .
C11 C24 H24 119.6 . .
N4 C25 C9 121.5(5) . .
N4 C25 H25 119.3 . .
C9 C25 H25 119.3 . .
C31 C26 C31 118.7(17) 2 .
C31 C26 C27 120.7(9) 2 .
C31 C26 C27 120.7(9) . .
C26 C27 C28 120.0(6) . .
C26 C27 C28 120.0(6) . 2
C28 C27 C28 120.0(12) . 2
C29 C28 C27 117.9(9) . .
C29 C28 H28 121.1 . .
C27 C28 H28 121.1 . .
O4 C29 C28 121.4(9) . .
O4 C29 C30 115.2(10) . .
C28 C29 C30 123.2(10) . .
C29 C30 C31 116.7(10) . .
C29 C30 H30 121.6 . .
C31 C30 H30 121.6 . .
C26 C31 C30 121.4(10) . .
C26 C31 H31 119.3 . .
C30 C31 H31 119.3 . .
C46 C32 C33 120.0(7) . .
C36 C32 C33 120.0(7) . .
C36 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C33 C33 C34 120.5(9) 5_576 .
C33 C33 C32 117.8(8) 5_576 .
C34 C33 C32 121.6(7) . .
C45 C34 C33 121.2(8) . .
C35 C34 C33 121.2(8) . .
C35 C34 H34 119.4 . .
C33 C34 H34 119.4 . .
C34 C35 O8 124.8(9) . .
C34 C35 C36 119.9(7) . 5_576
O8 C35 C36 115.2(9) . 5_576
C34 C35 C45 78.7(5) . 2
O8 C35 C45 156.4(7) . 2
O7 C36 C32 124.7(10) . .
O7 C36 C35 114.8(9) . 5_576
C32 C36 C35 120.5(8) . 5_576
O7 C36 C46 98.6(7) . 2
C32 C36 C46 134.7(6) . 2
C34 C45 C46 119.9(7) . 5_576
C34 C45 H45 120.0 . .
C46 C45 H45 120.0 5_576 .
C32 C46 C45 120.5(8) . 5_576
C32 C46 H46 119.8 . .
C45 C46 H46 119.8 5_576 .
C60 C63 C64 128.2(17) . .
C50 C63 C64 128.2(17) . .
C50 C63 H63 115.9 . .
C64 C63 H63 115.9 . .
C63 C64 C65 130.9(16) . .
C63 C64 C64 113.1(9) . 2_655
C65 C64 C64 116.0(10) . 2_655
C64 C65 C66 128(2) . .
C64 C65 C56 128(2) . .
C64 C65 H65 116.0 . .
C56 C65 H65 116.0 . .
C63 C50 C50 118.7(10) . 2_655
C63 C50 O5 135.4(17) . .
C50 C50 O5 105.8(10) 2_655 .
O6 C56 C65 135.4(19) . .
O6 C56 C56 108.2(13) . 2_655
C65 C56 C56 115.9(12) . 2_655
C56 O6 H6 109.5 . .
C50 O5 H5A 109.5 . .
C63 C60 C60 118.7(10) . 2_655
C63 C60 C50 107.7(7) . 2
C63 C60 H60 120.6 . .
C60 C60 H60 120.6 2_655 .
C65 C66 C66 115.9(12) . 2_655
C65 C66 C56 106.3(11) . 2
C65 C66 H66 122.0 . .
C66 C66 H66 122.0 2_655 .
N1 C43 C42 108.6(6) . .
N1 C43 H43A 110.0 . .
C42 C43 H43A 110.0 . .
N1 C43 H43B 110.0 . .
C42 C43 H43B 110.0 . .
H43A C43 H43B 108.3 . .
N2 C42 C43 111.4(7) . .
N2 C42 H42A 109.3 . .
C43 C42 H42A 109.3 . .
N2 C42 H42B 109.3 . .
C43 C42 H42B 109.3 . .
H42A C42 H42B 108.0 . .
C81 C80 C85 120.0 . .
C81 C80 C98 123.9(5) . .
C85 C80 C98 116.1(5) . .
C80 C81 C82 120.0 . .
C80 C81 H81 120.0 . .
C82 C81 H81 120.0 . .
O25 C82 C83 117.6(9) . .
O25 C82 C81 122.2(9) . .
C83 C82 C81 120.0 . .
C82 C83 C84 120.0 . .
C82 C83 H83 120.0 . .
C84 C83 H83 120.0 . .
C83 C84 C85 120.0 . .
C83 C84 H84 120.0 . .
C85 C84 H84 120.0 . .
C98 C85 C84 119.6(5) 7_666 .
C98 C85 C80 120.4(5) 7_666 .
C84 C85 C80 120.0 . .
C85 C98 C80 123.5(6) 7_666 .
C85 C98 H98 118.2 7_666 .
C80 C98 H98 118.2 . .
C75 C70 C78 116.1(5) . .
C75 C70 H70 121.9 . .
C78 C70 H70 121.9 . .
C75 O84 H94 109.5 . .
C78 C75 O84 119.6(5) 7_666 .
C78 C75 C70 120.4(5) 7_666 .
O84 C75 C70 120.0 . .
C78 C75 C78 33.0(3) 7_666 2
O84 C75 C78 113.2(2) . 2
C70 C75 C78 116.3(2) . 2
C75 C78 C70 123.5(6) 7_666 .
C75 C78 H78 118.2 7_666 .
C70 C78 H78 118.2 . .
C43 N1 Pd1 110.6(4) . .
C43 N1 H1A 109.5 . .
Pd1 N1 H1A 109.5 . .
C43 N1 H1B 109.5 . .
Pd1 N1 H1B 109.5 . .
H1A N1 H1B 108.1 . .
C42 N2 Pd1 108.0(4) . .
C42 N2 H2A 110.1 . .
Pd1 N2 H2A 110.1 . .
C42 N2 H2B 110.1 . .
Pd1 N2 H2B 110.1 . .
H2A N2 H2B 108.4 . .
C1 N3 C5 119.7(5) . .
C1 N3 Pd1 119.4(4) . .
C5 N3 Pd1 120.7(4) . .
C24 N4 C25 121.5(4) . .
C24 N4 C23 119.4(5) . .
C25 N4 C23 119.1(5) . .
C14 N5 C22 120.4(5) . .
C14 N5 Pd1 119.1(4) . 7_655
C22 N5 Pd1 120.4(4) . 7_655
O3 N6 O1 116.9(7) . .
O3 N6 O2 121.8(8) . .
O1 N6 O2 121.0(8) . .
O69 N8 O70 112.0(16) . .
O69 N8 O12 140.2(17) . .
O70 N8 O12 107.8(15) . .
C29 O4 H4 109.5 . .
C36 O7 H7A 109.5 . .
C35 O8 H8A 109.5 . .
C82 O25 H25A 109.5 . .
N2 Pd1 N1 84.2(2) . .
N2 Pd1 N3 92.94(18) . .
N1 Pd1 N3 176.8(2) . .
N2 Pd1 N5 177.91(18) . 7_655
N1 Pd1 N5 93.76(19) . 7_655
N3 Pd1 N5 89.13(17) . 7_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N3 1.333(7) .
C1 C2 1.369(8) .
C1 H1 0.9500 .
C2 C3 1.393(8) .
C2 C7 1.464(9) .
C3 C4 1.412(7) .
C3 C10 1.433(7) .
C4 C5 1.377(8) .
C4 C13 1.448(9) .
C5 N3 1.346(8) .
C5 H5 0.9500 .
C7 C8 1.359(9) .
C7 H7 0.9500 .
C8 C9 1.462(8) .
C8 H8 0.9500 .
C9 C25 1.376(8) .
C9 C10 1.410(7) .
C10 C11 1.407(8) .
C11 C24 1.388(7) .
C11 C12 1.457(8) .
C12 C13 1.351(8) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 N5 1.292(8) .
C14 C15 1.428(7) .
C14 H14 0.9500 .
C15 C16 1.366(8) .
C15 H15 0.9500 .
C16 C17 1.396(8) .
C16 C23 1.509(7) .
C17 C18 1.405(8) .
C17 C22 1.448(7) .
C18 C19 1.379(9) .
C18 H18 0.9500 .
C19 C20 1.415(9) .
C19 H19 0.9500 .
C20 C21 1.357(9) .
C20 H20 0.9500 .
C21 C22 1.423(8) .
C21 H21 0.9500 .
C22 N5 1.371(7) .
C23 N4 1.475(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N4 1.339(7) .
C24 H24 0.9500 .
C25 N4 1.358(7) .
C25 H25 0.9500 .
C26 C31 1.324(14) 2
C26 C31 1.324(14) .
C26 C27 1.424(18) .
C27 C28 1.469(11) .
C27 C28 1.469(11) 2
C28 C29 1.359(13) .
C28 H28 0.9500 .
C29 O4 1.357(12) .
C29 C30 1.419(13) .
C30 C31 1.485(18) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C46 1.355(11) .
C32 C36 1.355(11) .
C32 C33 1.456(11) .
C32 H32 0.9500 .
C33 C33 1.387(14) 5_576
C33 C34 1.404(10) .
C34 C45 1.344(12) .
C34 C35 1.344(12) .
C34 H34 0.9500 .
C35 O8 1.412(13) .
C35 C36 1.425(12) 5_576
C35 C45 16.546(16) 2
C36 O7 1.332(13) .
C36 C35 1.425(12) 5_576
C36 C46 11.811(17) 2
C45 C46 1.425(12) 5_576
C45 H45 0.9500 .
C46 C45 1.425(12) 5_576
C46 H46 0.9500 .
C63 C60 1.233(16) .
C63 C50 1.233(16) .
C63 C64 1.318(15) .
C63 H63 0.9500 .
C64 C65 1.318(18) .
C64 C64 1.55(3) 2_655
C65 C66 1.332(17) .
C65 C56 1.332(17) .
C65 H65 0.9500 .
C50 C50 1.40(3) 2_655
C50 O5 1.420(19) .
C56 O6 1.296(16) .
C56 C56 1.54(4) 2_655
O6 H6 0.8400 .
O5 H5A 0.8400 .
C60 C60 1.40(3) 2_655
C60 C50 19.97(2) 2
C60 H60 0.9500 .
C66 C66 1.54(4) 2_655
C66 C56 20.09(4) 2
C66 H66 0.9500 .
C43 N1 1.459(9) .
C43 C42 1.499(13) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C42 N2 1.468(8) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C80 C81 1.3900 .
C80 C85 1.3900 .
C80 C98 1.439(9) .
C81 C82 1.3900 .
C81 H81 0.9500 .
C82 O25 1.349(12) .
C82 C83 1.3900 .
C83 C84 1.3900 .
C83 H83 0.9500 .
C84 C85 1.3900 .
C84 H84 0.9500 .
C85 C98 1.385(9) 7_666
C85 C78 29.814(11) 2
C98 C85 1.385(13) 7_666
C98 C75 29.814(15) 2
C98 H98 0.9500 .
C70 C75 1.3900 .
C70 C78 1.439(9) .
C70 H70 0.9500 .
O84 C75 1.3900 .
O84 H94 0.8400 .
C75 C78 1.385(9) 7_666
C75 C78 29.814(11) 2
C78 C75 1.385(13) 7_666
C78 C85 29.814(15) 2
C78 H78 0.9500 .
N1 Pd1 2.037(5) .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
N2 Pd1 2.033(5) .
N2 H2A 0.9100 .
N2 H2B 0.9100 .
N3 Pd1 2.040(5) .
N5 Pd1 2.048(4) 7_655
N6 O3 1.173(8) .
N6 O1 1.213(10) .
N6 O2 1.214(8) .
N8 O69 1.235(13) .
N8 O70 1.369(15) .
N8 O12 1.413(15) .
O4 H4 0.8400 .
O7 H7A 0.8400 .
O8 H8A 0.8400 .
O25 H25A 0.8400 .
Pd1 N5 2.048(4) 7_655
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_4
N3 C1 C2 C3 -1.0(8) . .
N3 C1 C2 C7 179.8(6) . .
C1 C2 C3 C4 2.3(7) . .
C7 C2 C3 C4 -178.5(5) . .
C1 C2 C3 C10 -175.4(4) . .
C7 C2 C3 C10 3.7(8) . .
C2 C3 C4 C5 -1.5(7) . .
C10 C3 C4 C5 176.2(4) . .
C2 C3 C4 C13 -179.8(5) . .
C10 C3 C4 C13 -2.0(7) . .
C3 C4 C5 N3 -0.6(8) . .
C13 C4 C5 N3 177.6(5) . .
C1 C2 C7 C8 174.2(6) . .
C3 C2 C7 C8 -5.0(10) . .
C2 C7 C8 C9 3.6(10) . .
C7 C8 C9 C25 -179.9(6) . .
C7 C8 C9 C10 -1.1(9) . .
C25 C9 C10 C11 -0.6(7) . .
C8 C9 C10 C11 -179.4(5) . .
C25 C9 C10 C3 178.7(4) . .
C8 C9 C10 C3 -0.1(7) . .
C2 C3 C10 C11 178.0(4) . .
C4 C3 C10 C11 0.2(7) . .
C2 C3 C10 C9 -1.3(7) . .
C4 C3 C10 C9 -179.1(4) . .
C9 C10 C11 C24 1.1(7) . .
C3 C10 C11 C24 -178.1(4) . .
C9 C10 C11 C12 178.7(4) . .
C3 C10 C11 C12 -0.6(7) . .
C24 C11 C12 C13 -179.7(5) . .
C10 C11 C12 C13 2.9(8) . .
C11 C12 C13 C4 -4.8(9) . .
C5 C4 C13 C12 -173.7(6) . .
C3 C4 C13 C12 4.4(9) . .
N5 C14 C15 C16 0.4(9) . .
C14 C15 C16 C17 1.0(8) . .
C14 C15 C16 C23 -177.2(5) . .
C15 C16 C17 C18 177.7(5) . .
C23 C16 C17 C18 -4.2(8) . .
C15 C16 C17 C22 -0.8(7) . .
C23 C16 C17 C22 177.3(5) . .
C16 C17 C18 C19 179.8(5) . .
C22 C17 C18 C19 -1.7(8) . .
C17 C18 C19 C20 1.8(9) . .
C18 C19 C20 C21 -0.8(10) . .
C19 C20 C21 C22 -0.2(9) . .
C20 C21 C22 N5 -179.7(5) . .
C20 C21 C22 C17 0.2(8) . .
C16 C17 C22 N5 -0.8(7) . .
C18 C17 C22 N5 -179.4(5) . .
C16 C17 C22 C21 179.3(5) . .
C18 C17 C22 C21 0.7(7) . .
C15 C16 C23 N4 88.6(6) . .
C17 C16 C23 N4 -89.6(6) . .
C10 C11 C24 N4 -0.4(7) . .
C12 C11 C24 N4 -177.9(4) . .
C10 C9 C25 N4 -0.8(7) . .
C8 C9 C25 N4 178.0(5) . .
C31 C26 C27 C28 -175.4(7) 2 .
C31 C26 C27 C28 4.6(7) . .
C31 C26 C27 C28 4.6(7) 2 2
C31 C26 C27 C28 -175.4(7) . 2
C26 C27 C28 C29 -3.5(9) . .
C28 C27 C28 C29 176.5(9) 2 .
C27 C28 C29 O4 -175.8(7) . .
C27 C28 C29 C30 -1.0(13) . .
O4 C29 C30 C31 179.4(9) . .
C28 C29 C30 C31 4.2(14) . .
C31 C26 C31 C30 178.9(13) 2 .
C27 C26 C31 C30 -1.1(13) . .
C29 C30 C31 C26 -3.2(15) . .
C46 C32 C33 C33 1.7(10) . 5_576
C36 C32 C33 C33 1.7(10) . 5_576
C46 C32 C33 C34 179.9(6) . .
C36 C32 C33 C34 179.9(6) . .
C33 C33 C34 C45 -0.9(10) 5_576 .
C32 C33 C34 C45 -178.9(6) . .
C33 C33 C34 C35 -0.9(10) 5_576 .
C32 C33 C34 C35 -178.9(6) . .
C33 C34 C35 O8 176.0(7) . .
C33 C34 C35 C36 -0.3(10) . 5_576
C33 C32 C36 O7 -179.6(8) . .
C33 C32 C36 C35 -0.6(10) . 5_576
C33 C34 C45 C46 -0.3(10) . 5_576
C33 C32 C46 C45 -0.6(10) . 5_576
C60 C63 C64 C65 -178.4(12) . .
C50 C63 C64 C65 -178.4(12) . .
C60 C63 C64 C64 -1.4(17) . 2_655
C50 C63 C64 C64 -1.4(17) . 2_655
C63 C64 C65 C66 179.6(12) . .
C64 C64 C65 C66 2.7(18) 2_655 .
C63 C64 C65 C56 179.6(12) . .
C64 C64 C65 C56 2.7(18) 2_655 .
C64 C63 C50 C50 1(2) . 2_655
C64 C63 C50 O5 179.0(13) . .
C64 C65 C56 O6 170(2) . .
C64 C65 C56 C56 -1(2) . 2_655
C64 C63 C60 C60 1(2) . 2_655
C64 C65 C66 C66 -1(2) . 2_655
N1 C43 C42 N2 46.6(11) . .
C85 C80 C81 C82 0.0 . .
C98 C80 C81 C82 178.9(5) . .
C80 C81 C82 O25 175.3(11) . .
C80 C81 C82 C83 0.0 . .
O25 C82 C83 C84 -175.5(10) . .
C81 C82 C83 C84 0.0 . .
C82 C83 C84 C85 0.0 . .
C83 C84 C85 C98 180.0(5) . 7_666
C83 C84 C85 C80 0.0 . .
C81 C80 C85 C98 -180.0(5) . 7_666
C98 C80 C85 C98 1.0(6) . 7_666
C81 C80 C85 C84 0.0 . .
C98 C80 C85 C84 -179.0(5) . .
C81 C80 C98 C85 180.0(9) . 7_666
C85 C80 C98 C85 -1.1(8) . 7_666
C78 C70 C75 C78 1.0(6) . 7_666
C78 C70 C75 O84 -179.0(5) . .
C78 C70 C75 C78 38.5(4) . 2
C75 C70 C78 C75 -1.1(8) . 7_666
C42 C43 N1 Pd1 -32.5(9) . .
C43 C42 N2 Pd1 -37.1(9) . .
C2 C1 N3 C5 -1.0(8) . .
C2 C1 N3 Pd1 175.0(4) . .
C4 C5 N3 C1 1.9(8) . .
C4 C5 N3 Pd1 -174.2(4) . .
C11 C24 N4 C25 -1.0(7) . .
C11 C24 N4 C23 176.2(4) . .
C9 C25 N4 C24 1.6(7) . .
C9 C25 N4 C23 -175.6(4) . .
C16 C23 N4 C24 -86.3(6) . .
C16 C23 N4 C25 91.0(6) . .
C15 C14 N5 C22 -2.1(8) . .
C15 C14 N5 Pd1 174.6(4) . 7_655
C21 C22 N5 C14 -177.8(5) . .
C17 C22 N5 C14 2.2(7) . .
C21 C22 N5 Pd1 5.5(6) . 7_655
C17 C22 N5 Pd1 -174.4(4) . 7_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 151 55 ' '
2 0.000 0.500 0.500 151 55 ' '
3 0.200 0.447 0.837 15 6 ' '
4 0.200 0.553 0.337 14 5 ' '
5 0.305 0.051 0.162 15 5 ' '
6 0.305 0.949 0.662 15 5 ' '
7 0.501 0.000 -0.001 149 54 ' '
8 0.501 0.000 0.499 150 55 ' '
9 0.700 0.053 0.337 14 5 ' '
10 0.700 0.947 0.837 15 6 ' '
11 0.800 0.447 0.663 14 5 ' '
12 0.800 0.553 0.163 13 4 ' '
