#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:56:05 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 228521 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/17/7121705.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_7121705
loop_
_publ_author_name
'Jeon, Hae-Geun'
'Lee, Hyun Kyung'
'Lee, Seungwon'
'Jeong, Kyu-Sung'
_publ_section_title
;
 Foldamer-based helicate displaying reversible switching between two
 distinct conformers.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5740
_journal_page_last               5743
_journal_paper_doi               10.1039/c8cc02758g
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C74 H68 Cl2 N6 O Pd'
_chemical_formula_sum            'C74 H68 Cl2 N6 O Pd'
_chemical_formula_weight         1234.64
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2017-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_audit_update_record
;
2018-04-02 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.15(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.021(6)
_cell_length_b                   22.132(4)
_cell_length_c                   29.199(6)
_cell_measurement_reflns_used    125274
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.00
_cell_measurement_theta_min      0.63
_cell_volume                     17508(8)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            39408
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.548
_diffrn_source                   'Fixed gap multiple wiggler beamline'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.937
_exptl_crystal_description       block
_exptl_crystal_F_000             5136
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.535
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00321(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         20422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0581
_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)+(0.1045P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12480
_reflns_number_total             20422
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc02758g2.cif
_cod_data_source_block           IP_Synanti_complex
_cod_depositor_comments
'Adding full bibliography for 7121704--7121706.cif.'
_cod_database_code               7121705
_shelx_shelxl_version_number     2017/1
_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 N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N29(H29), N32(H32), C9(H9), C11(H11), C14(H14), C15(H15),
 C18(H18), C20(H20), C24(H24), C25(H25), C26(H26), C35(H35), C37(H37), C40(H40),
  C41(H41), C44(H44), C46(H46), C48(H48), C50(H50), C52(H52)
2.b Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C),
 C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C)
2.c Idealised tetrahedral OH refined as rotating group:
 O62(H62)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Pd82 Pd 0.40237(2) 0.58728(2) 0.09518(2) 0.04562(10) Uani 1 1 d .
Cl83 Cl 0.32240(3) 0.59095(4) 0.07764(3) 0.0698(2) Uani 1 1 d .
Cl84 Cl 0.48390(3) 0.58469(3) 0.11155(3) 0.04906(17) Uani 1 1 d .
O62 O 0.47899(8) 0.73121(8) 0.35849(8) 0.0490(5) Uani 1 1 d .
H62 H 0.493005 0.697358 0.366129 0.073 Uiso 1 1 calc GR
N3 N 0.52377(10) 0.59387(10) 0.50840(9) 0.0478(6) Uani 1 1 d .
H3 H 0.513793 0.596794 0.474642 0.057 Uiso 1 1 calc R
N6 N 0.57148(10) 0.47969(10) 0.48483(10) 0.0529(6) Uani 1 1 d .
H6 H 0.555561 0.498171 0.454366 0.063 Uiso 1 1 calc R
N22 N 0.57878(9) 0.54805(10) 0.33477(9) 0.0482(6) Uani 1 1 d .
N29 N 0.54145(9) 0.80761(10) 0.23412(9) 0.0487(6) Uani 1 1 d .
H29 H 0.528381 0.774721 0.215529 0.058 Uiso 1 1 calc R
N32 N 0.47905(9) 0.85795(10) 0.11730(9) 0.0498(6) Uani 1 1 d .
H32 H 0.474785 0.818590 0.113503 0.060 Uiso 1 1 calc R
N49 N 0.38377(9) 0.62974(10) 0.02684(9) 0.0459(5) Uani 1 1 d .
C1 C 0.48835(13) 0.68868(14) 0.52181(12) 0.0554(8) Uani 1 1 d .
C2 C 0.51412(12) 0.63456(13) 0.53767(11) 0.0522(7) Uani 1 1 d .
C4 C 0.55210(11) 0.54708(13) 0.54124(11) 0.0499(7) Uani 1 1 d .
C5 C 0.57237(12) 0.49723(13) 0.53052(12) 0.0501(7) Uani 1 1 d .
C7 C 0.59987(13) 0.42811(13) 0.49493(13) 0.0557(8) Uani 1 1 d .
C8 C 0.61202(14) 0.39645(13) 0.46153(14) 0.0605(9) Uani 1 1 d .
C9 C 0.64035(14) 0.34455(14) 0.48066(15) 0.0694(10) Uani 1 1 d .
H9 H 0.647475 0.321179 0.457870 0.083 Uiso 1 1 calc R
C10 C 0.65907(15) 0.32534(15) 0.53363(16) 0.0702(10) Uani 1 1 d .
C11 C 0.64869(13) 0.35966(14) 0.56638(14) 0.0644(9) Uani 1 1 d .
H11 H 0.661851 0.348085 0.602043 0.077 Uiso 1 1 calc R
C12 C 0.61883(14) 0.41177(13) 0.54786(14) 0.0603(8) Uani 1 1 d .
C13 C 0.60170(12) 0.45654(14) 0.57100(12) 0.0557(8) Uani 1 1 d .
C14 C 0.61023(13) 0.46763(15) 0.62214(13) 0.0608(8) Uani 1 1 d .
H14 H 0.630130 0.440409 0.649521 0.073 Uiso 1 1 calc R
C15 C 0.59039(13) 0.51685(15) 0.63307(12) 0.0603(8) Uani 1 1 d .
H15 H 0.596333 0.523890 0.667762 0.072 Uiso 1 1 calc R
C16 C 0.56078(12) 0.55743(14) 0.59211(12) 0.0542(7) Uani 1 1 d .
C17 C 0.53675(13) 0.61390(15) 0.59041(12) 0.0580(8) Uani 1 1 d .
C18 C 0.53187(15) 0.64941(17) 0.62682(13) 0.0731(10) Uani 1 1 d .
H18 H 0.545848 0.635903 0.662084 0.088 Uiso 1 1 calc R
C19 C 0.50726(17) 0.70361(18) 0.61297(14) 0.0832(12) Uani 1 1 d .
C20 C 0.48516(16) 0.72186(16) 0.55985(13) 0.0724(10) Uani 1 1 d .
H20 H 0.467270 0.758771 0.550017 0.087 Uiso 1 1 calc R
C21 C 0.57604(13) 0.48755(13) 0.32805(12) 0.0546(8) Uani 1 1 d .
C23 C 0.56835(12) 0.58439(13) 0.29299(11) 0.0499(7) Uani 1 1 d .
C24 C 0.55375(12) 0.56079(16) 0.24343(12) 0.0589(8) Uani 1 1 d .
H24 H 0.546217 0.586926 0.214686 0.071 Uiso 1 1 calc R
C25 C 0.55033(14) 0.49874(16) 0.23647(14) 0.0674(9) Uani 1 1 d .
H25 H 0.539858 0.481728 0.202799 0.081 Uiso 1 1 calc R
C26 C 0.56234(14) 0.46211(15) 0.27910(14) 0.0663(9) Uani 1 1 d .
H26 H 0.561313 0.419435 0.275210 0.080 Uiso 1 1 calc R
C27 C 0.59394(12) 0.76295(14) 0.32406(11) 0.0511(7) Uani 1 1 d .
C28 C 0.57367(12) 0.80945(13) 0.28723(12) 0.0496(7) Uani 1 1 d .
C30 C 0.53302(12) 0.86606(12) 0.21480(12) 0.0497(7) Uani 1 1 d .
C31 C 0.50513(12) 0.88808(13) 0.16401(12) 0.0528(7) Uani 1 1 d .
C33 C 0.46072(12) 0.89989(12) 0.07740(12) 0.0516(7) Uani 1 1 d .
C34 C 0.43448(12) 0.89051(14) 0.02343(13) 0.0540(7) Uani 1 1 d .
C35 C 0.42069(13) 0.94149(15) -0.00863(14) 0.0616(8) Uani 1 1 d .
H35 H 0.402905 0.936332 -0.045595 0.074 Uiso 1 1 calc R
C36 C 0.43250(13) 1.00154(14) 0.01245(15) 0.0644(9) Uani 1 1 d .
C37 C 0.45812(14) 1.00829(14) 0.06511(15) 0.0658(9) Uani 1 1 d .
H37 H 0.466114 1.047775 0.079633 0.079 Uiso 1 1 calc R
C38 C 0.47317(13) 0.95790(13) 0.09884(13) 0.0574(8) Uani 1 1 d .
C39 C 0.50282(13) 0.95049(13) 0.15493(13) 0.0581(8) Uani 1 1 d .
C40 C 0.52828(14) 0.99113(14) 0.19764(15) 0.0678(9) Uani 1 1 d .
H40 H 0.525926 1.033471 0.191533 0.081 Uiso 1 1 calc R
C41 C 0.55593(14) 0.96943(15) 0.24715(14) 0.0668(9) Uani 1 1 d .
H41 H 0.573355 0.996452 0.275596 0.080 Uiso 1 1 calc R
C42 C 0.55859(13) 0.90694(13) 0.25597(13) 0.0573(8) Uani 1 1 d .
C43 C 0.58620(13) 0.87030(14) 0.30302(13) 0.0565(8) Uani 1 1 d .
C44 C 0.62072(13) 0.88368(15) 0.35454(13) 0.0607(8) Uani 1 1 d .
H44 H 0.628919 0.924621 0.364920 0.073 Uiso 1 1 calc R
C45 C 0.64340(12) 0.83790(15) 0.39107(12) 0.0577(8) Uani 1 1 d .
C46 C 0.62891(12) 0.77817(15) 0.37500(13) 0.0573(8) Uani 1 1 d .
H46 H 0.643651 0.746715 0.400033 0.069 Uiso 1 1 calc R
C47 C 0.39281(12) 0.71726(13) -0.01514(12) 0.0527(7) Uani 1 1 d .
C48 C 0.40107(12) 0.68531(12) 0.02953(11) 0.0493(7) Uani 1 1 d .
H48 H 0.419624 0.703806 0.062910 0.059 Uiso 1 1 calc R
C50 C 0.35701(12) 0.60300(14) -0.01989(11) 0.0496(7) Uani 1 1 d .
H50 H 0.344307 0.563577 -0.021287 0.060 Uiso 1 1 calc R
C51 C 0.34735(12) 0.63161(14) -0.06650(11) 0.0528(7) Uani 1 1 d .
C52 C 0.36593(12) 0.68884(14) -0.06371(12) 0.0561(8) Uani 1 1 d .
H52 H 0.360455 0.708974 -0.094819 0.067 Uiso 1 1 calc R
C53 C 0.45365(12) 0.71604(13) 0.42253(12) 0.0511(7) Uani 1 1 d .
C54 C 0.46811(12) 0.70649(13) 0.46831(12) 0.0520(7) Uani 1 1 d .
C55 C 0.59715(14) 0.42171(13) 0.41097(14) 0.0616(9) Uani 1 1 d .
C56 C 0.58641(13) 0.45185(13) 0.37258(13) 0.0583(8) Uani 1 1 d .
C57 C 0.57381(12) 0.64778(14) 0.30250(11) 0.0526(7) Uani 1 1 d .
C58 C 0.58206(12) 0.70125(14) 0.31032(11) 0.0514(7) Uani 1 1 d .
C59 C 0.42168(12) 0.83075(14) 0.00394(12) 0.0547(8) Uani 1 1 d .
C60 C 0.41050(13) 0.77871(15) -0.00758(12) 0.0565(8) Uani 1 1 d .
C61 C 0.43670(12) 0.72997(13) 0.36675(12) 0.0504(7) Uani 1 1 d .
C63 C 0.41313(13) 0.79261(14) 0.35296(13) 0.0604(8) Uani 1 1 d .
H63A H 0.437147 0.822861 0.375581 0.091 Uiso 1 1 calc GR
H63B H 0.384265 0.793486 0.358244 0.091 Uiso 1 1 calc GR
H63C H 0.402843 0.801674 0.316202 0.091 Uiso 1 1 calc GR
C64 C 0.40056(12) 0.68203(14) 0.33054(12) 0.0560(8) Uani 1 1 d .
H64A H 0.391576 0.691068 0.294115 0.084 Uiso 1 1 calc GR
H64B H 0.370806 0.682201 0.334232 0.084 Uiso 1 1 calc GR
H64C H 0.416178 0.642137 0.340121 0.084 Uiso 1 1 calc GR
C65 C 0.31680(14) 0.59992(16) -0.11763(13) 0.0657(9) Uani 1 1 d .
H65A H 0.284795 0.620207 -0.137054 0.099 Uiso 1 1 calc GR
H65B H 0.311667 0.557837 -0.111012 0.099 Uiso 1 1 calc GR
H65C H 0.333942 0.600984 -0.138307 0.099 Uiso 1 1 calc GR
C66 C 0.5019(2) 0.7439(2) 0.65242(16) 0.1066(18) Uani 1 1 d .
C67 C 0.5224(3) 0.8047(3) 0.6530(2) 0.158(3) Uani 1 1 d .
H67A H 0.549845 0.800896 0.645531 0.237 Uiso 1 1 calc GR
H67B H 0.534246 0.823171 0.687553 0.237 Uiso 1 1 calc GR
H67C H 0.496555 0.830143 0.626181 0.237 Uiso 1 1 calc GR
C68 C 0.5346(3) 0.7198(3) 0.70972(19) 0.214(5) Uani 1 1 d .
H68A H 0.514394 0.694809 0.719668 0.321 Uiso 1 1 calc GR
H68B H 0.548140 0.754004 0.733916 0.321 Uiso 1 1 calc GR
H68C H 0.561726 0.695439 0.711375 0.321 Uiso 1 1 calc GR
C69 C 0.4456(3) 0.7446(3) 0.6383(2) 0.143(3) Uani 1 1 d .
H69A H 0.424888 0.752879 0.600783 0.215 Uiso 1 1 calc GR
H69B H 0.440490 0.776114 0.658698 0.215 Uiso 1 1 calc GR
H69C H 0.436770 0.705200 0.646634 0.215 Uiso 1 1 calc GR
C70 C 0.69062(16) 0.26746(16) 0.55252(18) 0.0789(12) Uani 1 1 d .
C71 C 0.6879(2) 0.23956(19) 0.5969(2) 0.1180(19) Uani 1 1 d .
H71A H 0.704936 0.265365 0.627905 0.177 Uiso 1 1 calc GR
H71B H 0.703797 0.199775 0.604268 0.177 Uiso 1 1 calc GR
H71C H 0.653283 0.234964 0.587912 0.177 Uiso 1 1 calc GR
C72 C 0.7420(2) 0.2835(2) 0.5658(3) 0.168(3) Uani 1 1 d .
H72A H 0.760754 0.246538 0.569415 0.252 Uiso 1 1 calc GR
H72B H 0.757695 0.305978 0.598912 0.252 Uiso 1 1 calc GR
H72C H 0.741319 0.308625 0.537817 0.252 Uiso 1 1 calc GR
C73 C 0.6735(2) 0.2196(2) 0.5092(2) 0.130(2) Uani 1 1 d .
H73A H 0.639081 0.208910 0.497535 0.195 Uiso 1 1 calc GR
H73B H 0.694275 0.183519 0.522816 0.195 Uiso 1 1 calc GR
H73C H 0.676365 0.235790 0.479519 0.195 Uiso 1 1 calc GR
C74 C 0.68763(13) 0.85207(17) 0.44537(13) 0.0658(9) Uani 1 1 d .
C75 C 0.69633(15) 0.8024(2) 0.48609(14) 0.0827(12) Uani 1 1 d .
H75A H 0.667013 0.798607 0.490369 0.124 Uiso 1 1 calc GR
H75B H 0.724873 0.813145 0.519795 0.124 Uiso 1 1 calc GR
H75C H 0.702645 0.763779 0.473965 0.124 Uiso 1 1 calc GR
C76 C 0.68019(16) 0.91326(18) 0.46722(15) 0.0790(11) Uani 1 1 d .
H76A H 0.677170 0.946074 0.443298 0.119 Uiso 1 1 calc GR
H76B H 0.708626 0.920896 0.501858 0.119 Uiso 1 1 calc GR
H76C H 0.650106 0.911226 0.470227 0.119 Uiso 1 1 calc GR
C77 C 0.73475(14) 0.8563(2) 0.43887(15) 0.0803(11) Uani 1 1 d .
H77A H 0.742922 0.816051 0.431272 0.120 Uiso 1 1 calc GR
H77B H 0.762449 0.871654 0.471365 0.120 Uiso 1 1 calc GR
H77C H 0.728370 0.883712 0.409907 0.120 Uiso 1 1 calc GR
C78 C 0.41467(15) 1.05429(15) -0.02649(15) 0.0702(10) Uani 1 1 d .
C79 C 0.43767(18) 1.11365(18) 0.00068(18) 0.1025(16) Uani 1 1 d .
H79A H 0.430529 1.120328 0.029497 0.154 Uiso 1 1 calc GR
H79B H 0.423829 1.146872 -0.024571 0.154 Uiso 1 1 calc GR
H79C H 0.473480 1.111991 0.014631 0.154 Uiso 1 1 calc GR
C80 C 0.35762(16) 1.05836(18) -0.05179(17) 0.0864(12) Uani 1 1 d .
H80A H 0.342833 1.020115 -0.069329 0.130 Uiso 1 1 calc GR
H80B H 0.345403 1.091257 -0.077509 0.130 Uiso 1 1 calc GR
H80C H 0.348625 1.066284 -0.024494 0.130 Uiso 1 1 calc GR
C81 C 0.4270(2) 1.0437(2) -0.0709(2) 0.1138(18) Uani 1 1 d .
H81A H 0.462720 1.038862 -0.055913 0.171 Uiso 1 1 calc GR
H81B H 0.415798 1.078377 -0.094732 0.171 Uiso 1 1 calc GR
H81C H 0.410232 1.007056 -0.090208 0.171 Uiso 1 1 calc GR
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'
Cl Cl 0.1450 0.1560 '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'
O O 0.0110 0.0060 '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
Cl83 Pd82 Cl84 178.78(3) . .
N22 Pd82 Cl83 89.41(8) 2_655 .
N22 Pd82 Cl84 91.80(8) 2_655 .
N49 Pd82 Cl83 90.31(8) . .
N49 Pd82 Cl84 88.47(8) . .
N49 Pd82 N22 177.60(9) . 2_655
C61 O62 H62 109.5 . .
C2 N3 H3 125.8 . .
C2 N3 C4 108.4(2) . .
C4 N3 H3 125.8 . .
C5 N6 H6 125.8 . .
C5 N6 C7 108.4(2) . .
C7 N6 H6 125.8 . .
C21 N22 Pd82 122.55(19) . 2_655
C21 N22 C23 119.0(2) . .
C23 N22 Pd82 118.45(18) . 2_655
C28 N29 H29 125.6 . .
C28 N29 C30 108.7(2) . .
C30 N29 H29 125.6 . .
C31 N32 H32 125.9 . .
C31 N32 C33 108.3(2) . .
C33 N32 H32 125.9 . .
C48 N49 Pd82 117.36(19) . .
C48 N49 C50 120.0(2) . .
C50 N49 Pd82 122.5(2) . .
C2 C1 C54 118.6(3) . .
C20 C1 C2 116.6(3) . .
C20 C1 C54 124.8(3) . .
N3 C2 C1 128.6(3) . .
N3 C2 C17 108.7(3) . .
C1 C2 C17 122.6(3) . .
N3 C4 C16 109.9(3) . .
C5 C4 N3 130.0(3) . .
C5 C4 C16 120.0(3) . .
N6 C5 C4 130.5(3) . .
N6 C5 C13 109.4(3) . .
C4 C5 C13 120.0(3) . .
N6 C7 C8 128.8(3) . .
N6 C7 C12 109.2(3) . .
C8 C7 C12 121.9(3) . .
C7 C8 C55 117.7(3) . .
C9 C8 C7 117.9(3) . .
C9 C8 C55 124.2(3) . .
C8 C9 H9 119.1 . .
C8 C9 C10 121.8(3) . .
C10 C9 H9 119.1 . .
C9 C10 C70 119.2(3) . .
C11 C10 C9 118.6(3) . .
C11 C10 C70 122.2(3) . .
C10 C11 H11 119.4 . .
C10 C11 C12 121.1(3) . .
C12 C11 H11 119.4 . .
C7 C12 C11 118.4(3) . .
C7 C12 C13 106.6(3) . .
C11 C12 C13 134.9(3) . .
C5 C13 C12 106.3(3) . .
C14 C13 C5 119.3(3) . .
C14 C13 C12 134.2(3) . .
C13 C14 H14 119.5 . .
C15 C14 C13 121.0(3) . .
C15 C14 H14 119.5 . .
C14 C15 H15 120.3 . .
C14 C15 C16 119.3(3) . .
C16 C15 H15 120.3 . .
C4 C16 C15 120.3(3) . .
C4 C16 C17 106.1(3) . .
C15 C16 C17 133.5(3) . .
C2 C17 C16 106.9(3) . .
C18 C17 C2 117.8(3) . .
C18 C17 C16 135.3(3) . .
C17 C18 H18 119.3 . .
C19 C18 C17 121.4(3) . .
C19 C18 H18 119.3 . .
C18 C19 C20 118.4(3) . .
C18 C19 C66 122.4(3) . .
C20 C19 C66 119.1(3) . .
C1 C20 C19 123.1(3) . .
C1 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
N22 C21 C26 121.0(3) . .
N22 C21 C56 116.7(3) . .
C26 C21 C56 122.3(3) . .
N22 C23 C24 121.7(3) . .
N22 C23 C57 117.0(2) . .
C24 C23 C57 121.4(3) . .
C23 C24 H24 120.4 . .
C23 C24 C25 119.2(3) . .
C25 C24 H24 120.4 . .
C24 C25 H25 120.5 . .
C26 C25 C24 118.9(3) . .
C26 C25 H25 120.5 . .
C21 C26 H26 119.9 . .
C25 C26 C21 120.1(3) . .
C25 C26 H26 119.9 . .
C28 C27 C58 122.2(3) . .
C46 C27 C28 118.0(3) . .
C46 C27 C58 119.7(3) . .
N29 C28 C27 130.7(3) . .
N29 C28 C43 109.2(3) . .
C27 C28 C43 120.1(3) . .
N29 C30 C31 131.1(3) . .
N29 C30 C42 109.8(3) . .
C31 C30 C42 119.1(3) . .
N32 C31 C30 130.4(3) . .
N32 C31 C39 109.9(3) . .
C30 C31 C39 119.7(3) . .
N32 C33 C34 129.0(3) . .
N32 C33 C38 109.3(3) . .
C34 C33 C38 121.7(3) . .
C33 C34 C59 119.2(3) . .
C35 C34 C33 117.3(3) . .
C35 C34 C59 123.5(3) . .
C34 C35 H35 119.0 . .
C34 C35 C36 122.1(3) . .
C36 C35 H35 119.0 . .
C35 C36 C78 117.6(3) . .
C37 C36 C35 118.4(3) . .
C37 C36 C78 124.0(3) . .
C36 C37 H37 119.4 . .
C36 C37 C38 121.2(3) . .
C38 C37 H37 119.4 . .
C33 C38 C37 119.3(3) . .
C33 C38 C39 106.7(3) . .
C37 C38 C39 133.9(3) . .
C31 C39 C38 105.8(3) . .
C31 C39 C40 120.1(3) . .
C40 C39 C38 134.1(3) . .
C39 C40 H40 119.9 . .
C41 C40 C39 120.1(3) . .
C41 C40 H40 119.9 . .
C40 C41 H41 120.2 . .
C40 C41 C42 119.6(3) . .
C42 C41 H41 120.2 . .
C30 C42 C41 121.4(3) . .
C30 C42 C43 106.0(3) . .
C41 C42 C43 132.5(3) . .
C28 C43 C42 106.2(3) . .
C44 C43 C28 120.0(3) . .
C44 C43 C42 133.7(3) . .
C43 C44 H44 119.6 . .
C43 C44 C45 120.8(3) . .
C45 C44 H44 119.6 . .
C44 C45 C46 118.1(3) . .
C44 C45 C74 120.4(3) . .
C46 C45 C74 121.1(3) . .
C27 C46 C45 122.9(3) . .
C27 C46 H46 118.6 . .
C45 C46 H46 118.6 . .
C48 C47 C52 117.9(3) . .
C48 C47 C60 116.9(3) . .
C52 C47 C60 125.1(3) . .
N49 C48 C47 122.0(3) . .
N49 C48 H48 119.0 . .
C47 C48 H48 119.0 . .
N49 C50 H50 119.2 . .
N49 C50 C51 121.7(3) . .
C51 C50 H50 119.2 . .
C50 C51 C65 119.4(3) . .
C52 C51 C50 118.3(3) . .
C52 C51 C65 122.2(3) . .
C47 C52 H52 120.0 . .
C51 C52 C47 120.0(3) . .
C51 C52 H52 120.0 . .
C54 C53 C61 177.9(3) . .
C53 C54 C1 172.8(3) . .
C56 C55 C8 169.4(3) . .
C55 C56 C21 177.4(4) . .
C58 C57 C23 174.5(3) . .
C57 C58 C27 175.2(3) . .
C60 C59 C34 172.6(3) . .
C59 C60 C47 169.1(3) . .
O62 C61 C53 108.8(3) . .
O62 C61 C63 107.2(2) . .
O62 C61 C64 108.5(2) . .
C53 C61 C63 110.3(2) . .
C53 C61 C64 111.3(2) . .
C63 C61 C64 110.6(3) . .
C61 C63 H63A 109.5 . .
C61 C63 H63B 109.5 . .
C61 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C61 C64 H64A 109.5 . .
C61 C64 H64B 109.5 . .
C61 C64 H64C 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C51 C65 H65A 109.5 . .
C51 C65 H65B 109.5 . .
C51 C65 H65C 109.5 . .
H65A C65 H65B 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C19 C66 C68 110.7(4) . .
C19 C66 C69 108.6(4) . .
C67 C66 C19 109.5(4) . .
C67 C66 C68 104.2(6) . .
C67 C66 C69 113.9(5) . .
C68 C66 C69 109.8(5) . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67B 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C66 C68 H68A 109.5 . .
C66 C68 H68B 109.5 . .
C66 C68 H68C 109.5 . .
H68A C68 H68B 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C66 C69 H69A 109.5 . .
C66 C69 H69B 109.5 . .
C66 C69 H69C 109.5 . .
H69A C69 H69B 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C71 C70 C10 111.4(3) . .
C71 C70 C72 112.5(5) . .
C71 C70 C73 106.9(4) . .
C72 C70 C10 107.9(3) . .
C72 C70 C73 106.0(5) . .
C73 C70 C10 112.0(4) . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C70 C72 H72A 109.5 . .
C70 C72 H72B 109.5 . .
C70 C72 H72C 109.5 . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C70 C73 H73A 109.5 . .
C70 C73 H73B 109.5 . .
C70 C73 H73C 109.5 . .
H73A C73 H73B 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C45 C74 C76 111.2(3) . .
C45 C74 C77 107.6(3) . .
C75 C74 C45 112.4(3) . .
C75 C74 C76 108.0(3) . .
C75 C74 C77 108.2(3) . .
C77 C74 C76 109.3(3) . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C74 C76 H76A 109.5 . .
C74 C76 H76B 109.5 . .
C74 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C74 C77 H77A 109.5 . .
C74 C77 H77B 109.5 . .
C74 C77 H77C 109.5 . .
H77A C77 H77B 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C36 C78 C80 108.2(3) . .
C79 C78 C36 111.3(3) . .
C79 C78 C80 109.5(3) . .
C79 C78 C81 109.0(3) . .
C81 C78 C36 111.2(3) . .
C81 C78 C80 107.5(4) . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79B 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C78 C80 H80A 109.5 . .
C78 C80 H80B 109.5 . .
C78 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C78 C81 H81A 109.5 . .
C78 C81 H81B 109.5 . .
C78 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd82 Cl83 2.2770(11) .
Pd82 Cl84 2.3348(10) .
Pd82 N22 2.028(2) 2_655
Pd82 N49 2.019(2) .
O62 H62 0.8400 .
O62 C61 1.445(3) .
N3 H3 0.8800 .
N3 C2 1.372(4) .
N3 C4 1.394(4) .
N6 H6 0.8800 .
N6 C5 1.377(4) .
N6 C7 1.383(4) .
N22 C21 1.350(3) .
N22 C23 1.362(3) .
N29 H29 0.8800 .
N29 C28 1.377(4) .
N29 C30 1.384(3) .
N32 H32 0.8800 .
N32 C31 1.373(4) .
N32 C33 1.377(3) .
N49 C48 1.329(4) .
N49 C50 1.341(4) .
C1 C2 1.388(4) .
C1 C20 1.375(4) .
C1 C54 1.426(4) .
C2 C17 1.421(4) .
C4 C5 1.379(4) .
C4 C16 1.393(4) .
C5 C13 1.410(4) .
C7 C8 1.394(4) .
C7 C12 1.407(4) .
C8 C9 1.388(4) .
C8 C55 1.429(5) .
C9 H9 0.9500 .
C9 C10 1.427(5) .
C10 C11 1.377(5) .
C10 C70 1.542(5) .
C11 H11 0.9500 .
C11 C12 1.412(4) .
C12 C13 1.439(5) .
C13 C14 1.405(4) .
C14 H14 0.9500 .
C14 C15 1.363(5) .
C15 H15 0.9500 .
C15 C16 1.418(4) .
C16 C17 1.444(5) .
C17 C18 1.389(4) .
C18 H18 0.9500 .
C18 C19 1.373(5) .
C19 C20 1.415(5) .
C19 C66 1.528(5) .
C20 H20 0.9500 .
C21 C26 1.396(4) .
C21 C56 1.418(4) .
C23 C24 1.391(4) .
C23 C57 1.424(4) .
C24 H24 0.9500 .
C24 C25 1.385(5) .
C25 H25 0.9500 .
C25 C26 1.376(5) .
C26 H26 0.9500 .
C27 C28 1.397(4) .
C27 C46 1.390(4) .
C27 C58 1.420(4) .
C28 C43 1.415(4) .
C30 C31 1.391(4) .
C30 C42 1.402(4) .
C31 C39 1.402(4) .
C33 C34 1.393(4) .
C33 C38 1.398(4) .
C34 C35 1.394(4) .
C34 C59 1.418(4) .
C35 H35 0.9500 .
C35 C36 1.435(5) .
C36 C37 1.352(5) .
C36 C78 1.533(4) .
C37 H37 0.9500 .
C37 C38 1.409(4) .
C38 C39 1.445(5) .
C39 C40 1.424(5) .
C40 H40 0.9500 .
C40 C41 1.359(5) .
C41 H41 0.9500 .
C41 C42 1.402(4) .
C42 C43 1.460(4) .
C43 C44 1.389(5) .
C44 H44 0.9500 .
C44 C45 1.389(5) .
C45 C46 1.401(4) .
C45 C74 1.541(5) .
C46 H46 0.9500 .
C47 C48 1.393(4) .
C47 C52 1.396(4) .
C47 C60 1.443(4) .
C48 H48 0.9500 .
C50 H50 0.9500 .
C50 C51 1.395(4) .
C51 C52 1.377(4) .
C51 C65 1.497(4) .
C52 H52 0.9500 .
C53 C54 1.204(4) .
C53 C61 1.480(4) .
C55 C56 1.204(4) .
C57 C58 1.209(4) .
C59 C60 1.203(4) .
C61 C63 1.527(4) .
C61 C64 1.532(4) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C67 1.485(8) .
C66 C68 1.568(7) .
C66 C69 1.586(8) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 C71 1.473(5) .
C70 C72 1.488(6) .
C70 C73 1.533(6) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 C75 1.544(5) .
C74 C76 1.561(5) .
C74 C77 1.566(5) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 C79 1.521(6) .
C78 C80 1.553(5) .
C78 C81 1.536(6) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
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
1 -0.877 -0.017 -0.338 7097.7 1870.2
