#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:28:53 +0300 (Fri, 05 May 2023) $
#$Revision: 283326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712189.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_7712189
loop_
_publ_author_name
'David, Arthur H. G.'
'Goodwin, Rosemary J.'
'White, Nicholas G.'
_publ_section_title
;
 Supramolecular chemistry of two new bis(1,2,3-triazolyl)pyridine
 macrocycles: metal complexation, self-assembly and anion binding.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1902
_journal_page_last               1912
_journal_paper_doi               10.1039/d2dt03985k
_journal_volume                  52
_journal_year                    2023
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C37 H35 I N9 O6 Pd, B F4 , C2 H3 N'
_chemical_formula_sum            'C39 H38 B F4 I N10 O6 Pd'
_chemical_formula_weight         1062.90
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2022-12-08 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                109.45(3)
_cell_angle_beta                 100.95(3)
_cell_angle_gamma                100.13(3)
_cell_formula_units_Z            2
_cell_length_a                   9.660(19)
_cell_length_b                   13.938(3)
_cell_length_c                   17.090(3)
_cell_measurement_reflns_used    17348
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      1.31
_cell_volume                     2058(4)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device       'ADSC Quantum 210r'
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_unetI/netI     0.049
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17348
_diffrn_reflns_theta_full        17.442
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.312
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.280
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1059.996
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile/diethyl ether'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.72
_refine_diff_density_min         -2.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9846
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         4965
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.0007617
_refine_ls_shift/su_mean         0.0000218
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.18P)² + 8.87P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2555
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2522
_reflns_limit_h_max              9
_reflns_limit_h_min              -10
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3684
_reflns_number_total             4968
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   5.88
_oxford_diffrn_Wilson_scale      16.36
_oxford_refine_ls_scale          0.2270(4)
_cod_data_source_file            d2dt03985k4.cif
_cod_data_source_block           PdI_8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7712183--7712190.cif.
;
_cod_original_cell_volume        2057.9(10)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7712189
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0976
_reflns_number_all               4968
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.2933(10) 0.6067(7) 0.5843(6) 0.0601 1.0000 Uani . . . . . .
C2 C 0.1861(12) 0.6507(8) 0.5703(7) 0.0600 1.0000 Uani . . . . . .
C3 C 0.0534(13) 0.6219(8) 0.5884(7) 0.0621 1.0000 Uani . . . . . .
C4 C 0.0423(13) 0.5465(9) 0.6253(8) 0.0672 1.0000 Uani . . . . . .
C5 C 0.1535(13) 0.4996(8) 0.6408(7) 0.0638 1.0000 Uani . . . . . .
C6 C 0.2829(13) 0.5332(8) 0.6204(7) 0.0602 1.0000 Uani . . . . . .
C7 C 0.2269(12) 0.7325(9) 0.5366(7) 0.0597 1.0000 Uani . . . . . .
C8 C 0.1695(13) 0.8055(8) 0.5144(7) 0.0607 1.0000 Uani . . . . . .
N9 N 0.3712(10) 0.7533(7) 0.5316(5) 0.0582 1.0000 Uani . . . . . .
N10 N 0.4008(10) 0.8331(7) 0.5078(6) 0.0616 1.0000 Uani . . . . . .
N11 N 0.2752(10) 0.8636(7) 0.4982(6) 0.0611 1.0000 Uani . . . . . .
C12 C 0.2782(13) 0.9636(8) 0.4837(7) 0.0600 1.0000 Uani . . . . . .
C13 C 0.3120(11) 1.0539(8) 0.5704(7) 0.0544 1.0000 Uani . . . . . .
O14 O 0.4505(8) 1.0556(5) 0.6173(4) 0.0584 1.0000 Uani . . . . . .
C15 C 0.5078(12) 1.1335(8) 0.6990(7) 0.0531 1.0000 Uani . . . . . .
C16 C 0.4359(12) 1.2056(8) 0.7370(7) 0.0602 1.0000 Uani . . . . . .
C17 C 0.5037(13) 1.2849(8) 0.8194(7) 0.0618 1.0000 Uani . . . . . .
C18 C 0.6420(13) 1.2885(8) 0.8608(7) 0.0602 1.0000 Uani . . . . . .
C19 C 0.7120(12) 1.2135(8) 0.8236(8) 0.0627 1.0000 Uani . . . . . .
C20 C 0.6482(13) 1.1373(8) 0.7432(7) 0.0607 1.0000 Uani . . . . . .
O21 O 0.7215(9) 1.3612(6) 0.9420(5) 0.0666 1.0000 Uani . . . . . .
C22 C 0.6523(13) 1.4352(9) 0.9903(7) 0.0681 1.0000 Uani . . . . . .
C23 C 0.7450(14) 1.4782(9) 1.0823(7) 0.0685 1.0000 Uani D . . . . .
N24 N 0.7276(11) 1.3986(7) 1.1214(6) 0.0641 1.0000 Uani D . . . . .
O25 O 0.5192(9) 1.4329(6) 1.1486(5) 0.0734 1.0000 Uani . . . . . .
C26 C 0.6072(14) 1.3792(9) 1.1474(7) 0.0640 1.0000 Uani D . . . . .
C27 C 0.5851(12) 1.2895(8) 1.1784(7) 0.0557 1.0000 Uani . . . . . .
C28 C 0.6912(13) 1.2376(8) 1.1963(7) 0.0600 1.0000 Uani . . . . . .
C29 C 0.6622(14) 1.1562(8) 1.2249(7) 0.0672 1.0000 Uani . . . . . .
C30 C 0.5220(14) 1.1269(9) 1.2368(8) 0.0746 1.0000 Uani . . . . . .
C31 C 0.4172(15) 1.1768(9) 1.2186(8) 0.0710 1.0000 Uani . . . . . .
C32 C 0.4477(15) 1.2570(9) 1.1891(8) 0.0735 1.0000 Uani . . . . . .
O33 O 0.7705(11) 1.0674(7) 1.3059(6) 0.0829 1.0000 Uani . . . . . .
C34 C 0.7686(15) 1.0994(8) 1.2467(8) 0.0701 1.0000 Uani D . . . . .
N35 N 0.8667(10) 1.0846(7) 1.1994(6) 0.0627 1.0000 Uani D . . . . .
C36 C 0.9778(14) 1.0307(9) 1.2160(8) 0.0697 1.0000 Uani D . . . . .
C37 C 0.9430(15) 0.9170(9) 1.1568(7) 0.0694 1.0000 Uani . . . . . .
O38 O 0.9413(9) 0.9177(6) 1.0728(5) 0.0704 1.0000 Uani . . . . . .
C39 C 0.9258(13) 0.8216(8) 1.0070(8) 0.0631 1.0000 Uani . . . . . .
C40 C 0.9335(13) 0.8288(8) 0.9282(7) 0.0636 1.0000 Uani . . . . . .
C41 C 0.9186(13) 0.7379(9) 0.8587(7) 0.0646 1.0000 Uani . . . . . .
C42 C 0.8989(12) 0.6423(8) 0.8669(7) 0.0569 1.0000 Uani . . . . . .
C43 C 0.8982(12) 0.6362(8) 0.9462(7) 0.0605 1.0000 Uani . . . . . .
C44 C 0.9105(13) 0.7279(8) 1.0172(8) 0.0643 1.0000 Uani . . . . . .
O45 O 0.8809(8) 0.5555(5) 0.7921(5) 0.0632 1.0000 Uani . . . . . .
C46 C 0.7943(12) 0.4577(8) 0.7874(7) 0.0621 1.0000 Uani . . . . . .
C47 C 0.7158(12) 0.3944(8) 0.6940(7) 0.0614 1.0000 Uani . . . . . .
N48 N 0.6076(10) 0.4448(6) 0.6632(6) 0.0590 1.0000 Uani . . . . . .
N49 N 0.6493(10) 0.5176(7) 0.6297(6) 0.0596 1.0000 Uani . . . . . .
N50 N 0.5339(10) 0.5542(6) 0.6141(6) 0.0595 1.0000 Uani . . . . . .
C51 C 0.4671(13) 0.4324(8) 0.6659(7) 0.0630 1.0000 Uani . . . . . .
C52 C 0.4204(13) 0.5026(8) 0.6338(7) 0.0607 1.0000 Uani . . . . . .
I1 I 0.73791(8) 0.75335(6) 0.56315(5) 0.0672 1.0000 Uani . . . . . .
Pd1 Pd 0.48638(9) 0.66342(6) 0.56992(5) 0.0581 1.0000 Uani . . . . . .
F14 F 1.0456(10) 0.7019(7) 0.3274(6) 0.1146 1.0000 Uani D U . . . .
B11 B 0.9394(11) 0.7404(7) 0.2942(7) 0.0834 1.0000 Uani D U . . . .
F15 F 0.8069(11) 0.6824(9) 0.2902(10) 0.1549 1.0000 Uani D U . . . .
F12 F 0.9643(11) 0.8462(6) 0.3326(6) 0.1192 1.0000 Uani D U . . . .
F13 F 0.9329(17) 0.7183(7) 0.2104(5) 0.1666 1.0000 Uani D U . . . .
N101 N 0.3017(16) 0.9154(11) 0.9906(9) 0.0993 1.0000 Uani . . . . . .
C102 C 0.4073(19) 0.8984(10) 1.0222(9) 0.0798 1.0000 Uani . . . . . .
C103 C 0.5392(16) 0.8768(10) 1.0564(9) 0.0859 1.0000 Uani . . . . . .
H31 H -0.0226 0.6525 0.5765 0.0752 1.0000 Uiso R . . . . .
H41 H -0.0423 0.5275 0.6405 0.0802 1.0000 Uiso R . . . . .
H51 H 0.1425 0.4484 0.6642 0.0762 1.0000 Uiso R . . . . .
H81 H 0.0761 0.8143 0.5118 0.0752 1.0000 Uiso R . . . . .
H121 H 0.3544 0.9765 0.4553 0.0742 1.0000 Uiso R . . . . .
H122 H 0.1843 0.9578 0.4473 0.0742 1.0000 Uiso R . . . . .
H131 H 0.3136 1.1194 0.5619 0.0660 1.0000 Uiso R . . . . .
H132 H 0.2375 1.0399 0.5993 0.0660 1.0000 Uiso R . . . . .
H161 H 0.3414 1.2019 0.7088 0.0740 1.0000 Uiso R . . . . .
H171 H 0.4548 1.3340 0.8453 0.0719 1.0000 Uiso R . . . . .
H191 H 0.8049 1.2165 0.8536 0.0760 1.0000 Uiso R . . . . .
H201 H 0.6961 1.0867 0.7172 0.0700 1.0000 Uiso R . . . . .
H221 H 0.6498 1.4921 0.9691 0.0811 1.0000 Uiso R . . . . .
H222 H 0.5536 1.3987 0.9852 0.0809 1.0000 Uiso R . . . . .
H231 H 0.8468 1.4980 1.0827 0.0811 1.0000 Uiso R . . . . .
H232 H 0.7165 1.5383 1.1160 0.0810 1.0000 Uiso R . . . . .
H281 H 0.7810 1.2582 1.1878 0.0679 1.0000 Uiso R . . . . .
H301 H 0.5014 1.0726 1.2568 0.0911 1.0000 Uiso R . . . . .
H311 H 0.3248 1.1567 1.2264 0.0851 1.0000 Uiso R . . . . .
H321 H 0.3760 1.2903 1.1763 0.0853 1.0000 Uiso R . . . . .
H361 H 1.0701 1.0681 1.2110 0.0849 1.0000 Uiso R . . . . .
H362 H 0.9922 1.0360 1.2759 0.0851 1.0000 Uiso R . . . . .
H371 H 1.0162 0.8838 1.1752 0.0851 1.0000 Uiso R . . . . .
H372 H 0.8472 0.8793 1.1566 0.0851 1.0000 Uiso R . . . . .
H401 H 0.9474 0.8938 0.9226 0.0741 1.0000 Uiso R . . . . .
H411 H 0.9234 0.7409 0.8055 0.0782 1.0000 Uiso R . . . . .
H431 H 0.8896 0.5716 0.9520 0.0720 1.0000 Uiso R . . . . .
H441 H 0.9075 0.7243 1.0698 0.0782 1.0000 Uiso R . . . . .
H461 H 0.8562 0.4193 0.8096 0.0750 1.0000 Uiso R . . . . .
H462 H 0.7246 0.4704 0.8209 0.0752 1.0000 Uiso R . . . . .
H471 H 0.7853 0.3898 0.6603 0.0731 1.0000 Uiso R . . . . .
H472 H 0.6642 0.3244 0.6870 0.0731 1.0000 Uiso R . . . . .
H511 H 0.4148 0.3863 0.6863 0.0790 1.0000 Uiso R . . . . .
H1031 H 0.5497 0.8890 1.1169 0.1311 1.0000 Uiso R . . . . .
H1032 H 0.5385 0.8034 1.0263 0.1310 1.0000 Uiso R . . . . .
H1033 H 0.6210 0.9218 1.0510 0.1310 1.0000 Uiso R . . . . .
H241 H 0.768(6) 1.348(3) 1.105(4) 0.076(2) 1.0000 Uiso D . . . . .
H351 H 0.849(7) 1.093(7) 1.151(3) 0.074(2) 1.0000 Uiso D . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pd -0.9988 1.0072 19.3319 0.6987 15.5017 7.9893 5.2954 25.2052 0.6058 76.8986
5.2659 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . N1 . C6 . 121.6(10) yes
C2 . N1 . Pd1 . 119.7(8) yes
C6 . N1 . Pd1 . 118.0(7) yes
N1 . C2 . C3 . 122.2(10) yes
N1 . C2 . C7 . 111.5(10) yes
C3 . C2 . C7 . 126.3(11) yes
C2 . C3 . C4 . 116.3(11) yes
C2 . C3 . H31 . 121.1 no
C4 . C3 . H31 . 122.6 no
C3 . C4 . C5 . 122.5(11) yes
C3 . C4 . H41 . 119.0 no
C5 . C4 . H41 . 118.5 no
C4 . C5 . C6 . 117.3(11) yes
C4 . C5 . H51 . 120.8 no
C6 . C5 . H51 . 121.9 no
C5 . C6 . N1 . 120.0(10) yes
C5 . C6 . C52 . 129.7(11) yes
N1 . C6 . C52 . 110.3(10) yes
C2 . C7 . C8 . 138.8(11) yes
C2 . C7 . N9 . 115.3(10) yes
C8 . C7 . N9 . 105.5(10) yes
C7 . C8 . N11 . 106.1(11) yes
C7 . C8 . H81 . 127.9 no
N11 . C8 . H81 . 125.9 no
C7 . N9 . N10 . 110.8(9) yes
C7 . N9 . Pd1 . 113.8(7) yes
N10 . N9 . Pd1 . 135.2(8) yes
N9 . N10 . N11 . 104.5(9) yes
N10 . N11 . C8 . 113.1(9) yes
N10 . N11 . C12 . 118.0(9) yes
C8 . N11 . C12 . 128.2(9) yes
N11 . C12 . C13 . 108.8(8) yes
N11 . C12 . H121 . 109.5 no
C13 . C12 . H121 . 109.1 no
N11 . C12 . H122 . 109.4 no
C13 . C12 . H122 . 110.6 no
H121 . C12 . H122 . 109.4 no
C12 . C13 . O14 . 105.7(8) yes
C12 . C13 . H131 . 109.6 no
O14 . C13 . H131 . 111.3 no
C12 . C13 . H132 . 109.0 no
O14 . C13 . H132 . 110.8 no
H131 . C13 . H132 . 110.2 no
C13 . O14 . C15 . 116.9(8) yes
O14 . C15 . C16 . 123.8(10) yes
O14 . C15 . C20 . 116.3(9) yes
C16 . C15 . C20 . 119.9(10) yes
C15 . C16 . C17 . 120.5(11) yes
C15 . C16 . H161 . 120.2 no
C17 . C16 . H161 . 119.3 no
C16 . C17 . C18 . 118.7(10) yes
C16 . C17 . H171 . 120.5 no
C18 . C17 . H171 . 120.8 no
C17 . C18 . C19 . 120.6(11) yes
C17 . C18 . O21 . 125.2(10) yes
C19 . C18 . O21 . 114.2(10) yes
C18 . C19 . C20 . 121.0(11) yes
C18 . C19 . H191 . 119.0 no
C20 . C19 . H191 . 120.0 no
C15 . C20 . C19 . 119.2(10) yes
C15 . C20 . H201 . 119.4 no
C19 . C20 . H201 . 121.4 no
C18 . O21 . C22 . 118.6(9) yes
O21 . C22 . C23 . 105.4(10) yes
O21 . C22 . H221 . 110.7 no
C23 . C22 . H221 . 110.4 no
O21 . C22 . H222 . 109.3 no
C23 . C22 . H222 . 111.2 no
H221 . C22 . H222 . 109.9 no
C22 . C23 . N24 . 111.4(9) yes
C22 . C23 . H231 . 108.6 no
N24 . C23 . H231 . 108.4 no
C22 . C23 . H232 . 109.6 no
N24 . C23 . H232 . 108.4 no
H231 . C23 . H232 . 110.5 no
C23 . N24 . C26 . 118.6(10) yes
C23 . N24 . H241 . 117.2(18) no
C26 . N24 . H241 . 117.4(18) no
N24 . C26 . O25 . 122.2(11) yes
N24 . C26 . C27 . 117.2(11) yes
O25 . C26 . C27 . 120.5(11) yes
C26 . C27 . C28 . 124.9(10) yes
C26 . C27 . C32 . 116.4(11) yes
C28 . C27 . C32 . 118.6(11) yes
C27 . C28 . C29 . 121.3(11) yes
C27 . C28 . H281 . 118.3 no
C29 . C28 . H281 . 120.4 no
C28 . C29 . C30 . 118.4(12) yes
C28 . C29 . C34 . 124.5(12) yes
C30 . C29 . C34 . 117.1(11) yes
C29 . C30 . C31 . 120.5(13) yes
C29 . C30 . H301 . 119.2 no
C31 . C30 . H301 . 120.3 no
C30 . C31 . C32 . 120.2(12) yes
C30 . C31 . H311 . 119.9 no
C32 . C31 . H311 . 119.9 no
C27 . C32 . C31 . 120.9(12) yes
C27 . C32 . H321 . 119.2 no
C31 . C32 . H321 . 119.9 no
C29 . C34 . O33 . 121.8(11) yes
C29 . C34 . N35 . 117.1(11) yes
O33 . C34 . N35 . 121.1(12) yes
C34 . N35 . C36 . 121.8(10) yes
C34 . N35 . H351 . 118.4(17) no
C36 . N35 . H351 . 117.9(17) no
N35 . C36 . C37 . 114.9(10) yes
N35 . C36 . H361 . 108.8 no
C37 . C36 . H361 . 108.2 no
N35 . C36 . H362 . 107.2 no
C37 . C36 . H362 . 109.7 no
H361 . C36 . H362 . 107.8 no
C36 . C37 . O38 . 105.8(10) yes
C36 . C37 . H371 . 110.7 no
O38 . C37 . H371 . 110.9 no
C36 . C37 . H372 . 109.9 no
O38 . C37 . H372 . 110.3 no
H371 . C37 . H372 . 109.1 no
C37 . O38 . C39 . 117.3(9) yes
O38 . C39 . C40 . 114.3(10) yes
O38 . C39 . C44 . 124.3(11) yes
C40 . C39 . C44 . 121.3(10) yes
C39 . C40 . C41 . 118.9(10) yes
C39 . C40 . H401 . 120.4 no
C41 . C40 . H401 . 120.6 no
C40 . C41 . C42 . 120.7(11) yes
C40 . C41 . H411 . 120.4 no
C42 . C41 . H411 . 118.9 no
C41 . C42 . C43 . 120.2(10) yes
C41 . C42 . O45 . 115.8(10) yes
C43 . C42 . O45 . 124.0(9) yes
C42 . C43 . C44 . 119.8(10) yes
C42 . C43 . H431 . 119.8 no
C44 . C43 . H431 . 120.5 no
C43 . C44 . C39 . 119.1(11) yes
C43 . C44 . H441 . 120.4 no
C39 . C44 . H441 . 120.6 no
C42 . O45 . C46 . 115.4(8) yes
O45 . C46 . C47 . 107.3(9) yes
O45 . C46 . H461 . 110.5 no
C47 . C46 . H461 . 110.0 no
O45 . C46 . H462 . 110.5 no
C47 . C46 . H462 . 110.1 no
H461 . C46 . H462 . 108.5 no
C46 . C47 . N48 . 110.4(9) yes
C46 . C47 . H471 . 109.4 no
N48 . C47 . H471 . 109.0 no
C46 . C47 . H472 . 110.1 no
N48 . C47 . H472 . 107.8 no
H471 . C47 . H472 . 110.2 no
C47 . N48 . N49 . 119.0(9) yes
C47 . N48 . C51 . 128.8(10) yes
N49 . N48 . C51 . 112.2(9) yes
N48 . N49 . N50 . 105.1(8) yes
N49 . N50 . C52 . 110.1(9) yes
N49 . N50 . Pd1 . 136.3(7) yes
C52 . N50 . Pd1 . 113.6(8) yes
N48 . C51 . C52 . 104.2(10) yes
N48 . C51 . H511 . 127.1 no
C52 . C51 . H511 . 128.7 no
C6 . C52 . C51 . 134.1(11) yes
C6 . C52 . N50 . 117.5(10) yes
C51 . C52 . N50 . 108.3(11) yes
C6 . C52 . Pd1 . 77.3(6) yes
C51 . C52 . Pd1 . 148.5(9) yes
N50 . C52 . Pd1 . 40.2(5) yes
N9 . Pd1 . N50 . 159.8(4) yes
N9 . Pd1 . N1 . 79.5(4) yes
N50 . Pd1 . N1 . 80.3(4) yes
N9 . Pd1 . C52 . 133.6(4) yes
N50 . Pd1 . C52 . 26.2(4) yes
N1 . Pd1 . C52 . 54.2(4) yes
N9 . Pd1 . I1 . 98.4(3) yes
N50 . Pd1 . I1 . 101.7(3) yes
N1 . Pd1 . I1 . 174.5(2) yes
C52 . Pd1 . I1 . 127.6(2) yes
F14 . B11 . F15 . 109.0(9) yes
F14 . B11 . F12 . 113.5(9) yes
F15 . B11 . F12 . 115.9(10) yes
F14 . B11 . F13 . 108.3(10) yes
F15 . B11 . F13 . 102.3(11) yes
F12 . B11 . F13 . 107.1(9) yes
N101 . C102 . C103 . 176.7(16) yes
C102 . C103 . H1031 . 109.4 no
C102 . C103 . H1032 . 111.1 no
H1031 . C103 . H1032 . 108.0 no
C102 . C103 . H1033 . 110.1 no
H1031 . C103 . H1033 . 109.2 no
H1032 . C103 . H1033 . 109.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C2 . 1.317(14) yes
N1 . C6 . 1.361(15) yes
N1 . Pd1 . 1.987(9) yes
C2 . C3 . 1.397(16) yes
C2 . C7 . 1.466(16) yes
C3 . C4 . 1.393(17) yes
C3 . H31 . 0.934 no
C4 . C5 . 1.381(16) yes
C4 . H41 . 0.925 no
C5 . C6 . 1.404(16) yes
C5 . H51 . 0.927 no
C6 . C52 . 1.466(16) yes
C7 . C8 . 1.364(16) yes
C7 . N9 . 1.398(15) yes
C8 . N11 . 1.320(14) yes
C8 . H81 . 0.927 no
N9 . N10 . 1.312(12) yes
N9 . Pd1 . 1.998(9) yes
N10 . N11 . 1.353(12) yes
N11 . C12 . 1.492(14) yes
C12 . C13 . 1.522(14) yes
C12 . H121 . 0.977 no
C12 . H122 . 0.971 no
C13 . O14 . 1.415(12) yes
C13 . H131 . 0.971 no
C13 . H132 . 0.974 no
O14 . C15 . 1.385(12) yes
C15 . C16 . 1.377(15) yes
C15 . C20 . 1.404(15) yes
C16 . C17 . 1.412(15) yes
C16 . H161 . 0.932 no
C17 . C18 . 1.371(16) yes
C17 . H171 . 0.937 no
C18 . C19 . 1.388(15) yes
C18 . O21 . 1.388(13) yes
C19 . C20 . 1.368(15) yes
C19 . H191 . 0.931 no
C20 . H201 . 0.945 no
O21 . C22 . 1.441(13) yes
C22 . C23 . 1.511(16) yes
C22 . H221 . 0.977 no
C22 . H222 . 0.972 no
C23 . N24 . 1.476(15) yes
C23 . H231 . 0.972 no
C23 . H232 . 0.964 no
N24 . C26 . 1.337(15) yes
N24 . H241 . 0.86(2) no
O25 . C26 . 1.227(14) yes
C26 . C27 . 1.509(17) yes
C27 . C28 . 1.399(16) yes
C27 . C32 . 1.391(17) yes
C28 . C29 . 1.384(16) yes
C28 . H281 . 0.918 no
C29 . C30 . 1.417(18) yes
C29 . C34 . 1.470(18) yes
C30 . C31 . 1.370(18) yes
C30 . H301 . 0.936 no
C31 . C32 . 1.381(18) yes
C31 . H311 . 0.935 no
C32 . H321 . 0.931 no
O33 . C34 . 1.233(15) yes
C34 . N35 . 1.357(15) yes
N35 . C36 . 1.451(14) yes
N35 . H351 . 0.86(2) no
C36 . C37 . 1.504(15) yes
C36 . H361 . 0.984 no
C36 . H362 . 0.983 no
C37 . O38 . 1.437(14) yes
C37 . H371 . 0.970 no
C37 . H372 . 0.980 no
O38 . C39 . 1.394(12) yes
C39 . C40 . 1.398(16) yes
C39 . C44 . 1.361(16) yes
C40 . C41 . 1.380(15) yes
C40 . H401 . 0.932 no
C41 . C42 . 1.371(16) yes
C41 . H411 . 0.933 no
C42 . C43 . 1.385(15) yes
C42 . O45 . 1.393(12) yes
C43 . C44 . 1.407(15) yes
C43 . H431 . 0.930 no
C44 . H441 . 0.922 no
O45 . C46 . 1.436(12) yes
C46 . C47 . 1.505(15) yes
C46 . H461 . 0.974 no
C46 . H462 . 0.966 no
C47 . N48 . 1.469(14) yes
C47 . H471 . 0.962 no
C47 . H472 . 0.971 no
N48 . N49 . 1.361(12) yes
N48 . C51 . 1.349(15) yes
N49 . N50 . 1.323(12) yes
N50 . C52 . 1.362(15) yes
N50 . Pd1 . 1.995(9) yes
C51 . C52 . 1.371(16) yes
C51 . H511 . 0.945 no
C52 . Pd1 . 2.831(11) yes
I1 . Pd1 . 2.5730(13) yes
F14 . B11 . 1.356(9) yes
B11 . F15 . 1.365(9) yes
B11 . F12 . 1.354(8) yes
B11 . F13 . 1.348(9) yes
N101 . C102 . 1.162(19) yes
C102 . C103 . 1.42(2) yes
C103 . H1031 . 0.972 no
C103 . H1032 . 0.979 no
C103 . H1033 . 0.958 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C12 . H121 . O14 2_676 159 0.98 2.47 3.403(18) yes
C13 . H132 . O33 2_677 128 0.97 2.55 3.240(18) yes
N35 . H351 . N101 2_677 157(6) 0.86(2) 2.53(4) 3.344(18) yes
