#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/93/7019328.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_7019328
loop_
_publ_author_name
'Smythe, Nathan C.'
'Butler, Derek P.'
'Moore, Curtis E.'
'McGowan, William R.'
'Rheingold, Arnold L.'
'Beauvais, Laurance G.'
_publ_section_title
;
 A heterobimetallic metal-organic framework with tunable reactive metal
 sites: synthesis, characterization, and reactivity.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7855
_journal_page_last               7858
_journal_paper_doi               10.1039/c2dt30184a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C96 H52 Cd2 N8 Ni1.12 O18, 3(C5 H11 N1 O1), (H2 O1), (C5, H11, N1)'
_chemical_formula_sum            'C114 H106.5 Cd2 N12 O26 Pd2'
_chemical_formula_weight         2498.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.701(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.329(7)
_cell_length_b                   9.543(4)
_cell_length_c                   35.954(12)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.36
_cell_measurement_theta_min      50.7
_cell_volume                     5921(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            85816
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.9508
_exptl_absorpt_correction_T_min  0.8741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular blocks'
_exptl_crystal_F_000             2541
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.109
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1492P)²+10.5986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2300
_reflns_number_gt                8156
_reflns_number_total             10830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30184a.txt
_cod_data_source_block           structure1_pdnew
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C114 H106.50 Cd2 N12 O26 Pd2'
_cod_database_code               7019328
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8243(3) 0.5445(6) 0.95019(16) 0.0422(12) Uani 1 1 d . . .
C2 C 0.8049(3) 0.6048(7) 0.98075(17) 0.0447(13) Uani 1 1 d . . .
C3 C 0.7276(3) 0.5999(7) 0.9841(2) 0.0553(16) Uani 1 1 d . . .
H3 H 0.6823 0.5603 0.9657 0.066 Uiso 1 1 calc R . .
C4 C 0.7335(4) 0.6623(8) 1.0182(2) 0.0646(19) Uani 1 1 d . . .
H4 H 0.6927 0.6740 1.0287 0.078 Uiso 1 1 calc R . .
C5 C 0.8121(4) 0.7087(8) 1.0363(2) 0.0571(17) Uani 1 1 d . . .
C6 C 0.8428(4) 0.7750(7) 1.0741(2) 0.0572(17) Uani 1 1 d . . .
C7 C 0.9176(4) 0.8245(7) 1.0899(2) 0.0629(19) Uani 1 1 d . . .
C8 C 0.9521(5) 0.8754(9) 1.1279(2) 0.072(2) Uani 1 1 d . . .
H8 H 0.9291 0.8762 1.1480 0.087 Uiso 1 1 calc R . .
C9 C 1.0234(4) 0.9236(8) 1.1320(2) 0.0613(18) Uani 1 1 d . . .
H9 H 1.0603 0.9614 1.1551 0.074 Uiso 1 1 calc R . .
C10 C 1.0321(4) 0.9060(7) 1.09368(19) 0.0503(14) Uani 1 1 d . . .
C11 C 1.0961(3) 0.9545(7) 1.08403(17) 0.0459(13) Uani 1 1 d . . .
C12 C 1.1065(3) 0.9260(6) 1.04818(16) 0.0432(13) Uani 1 1 d . . .
C13 C 1.1649(3) 0.9894(7) 1.03498(19) 0.0547(16) Uani 1 1 d . . .
H13 H 1.2008 1.0598 1.0483 0.066 Uiso 1 1 calc R . .
C14 C 1.1588(3) 0.9291(8) 0.99985(17) 0.0520(15) Uani 1 1 d . . .
H14 H 1.1905 0.9495 0.9843 0.062 Uiso 1 1 calc R . .
C15 C 1.0957(3) 0.8283(7) 0.99002(19) 0.0474(15) Uani 1 1 d . . .
C16 C 1.0754(3) 0.7336(6) 0.95874(16) 0.0429(13) Uani 1 1 d . . .
C17 C 1.0097(3) 0.6483(7) 0.94895(16) 0.0466(14) Uani 1 1 d . . .
C18 C 0.9916(4) 0.5406(8) 0.91873(17) 0.0549(16) Uani 1 1 d . . .
H18 H 1.0230 0.5119 0.9038 0.066 Uiso 1 1 calc R . .
C19 C 0.9213(3) 0.4891(7) 0.91603(17) 0.0503(15) Uani 1 1 d . . .
H19 H 0.8935 0.4182 0.8984 0.060 Uiso 1 1 calc R . .
C20 C 0.8961(3) 0.5616(7) 0.94488(16) 0.0456(13) Uani 1 1 d . . .
C100 C 0.7633(3) 0.4631(6) 0.92005(15) 0.0413(12) Uani 1 1 d . . .
C101 C 0.7327(4) 0.5100(8) 0.8812(2) 0.072(2) Uani 1 1 d . . .
H101 H 0.7543 0.5911 0.8736 0.087 Uiso 1 1 calc R . .
C102 C 0.6728(4) 0.4431(8) 0.85364(17) 0.0619(19) Uani 1 1 d . . .
H102 H 0.6530 0.4786 0.8275 0.074 Uiso 1 1 calc R . .
C103 C 0.6405(3) 0.3229(6) 0.86372(15) 0.0396(12) Uani 1 1 d . . .
C104 C 0.6714(4) 0.2742(6) 0.90152(17) 0.0449(13) Uani 1 1 d . . .
H104 H 0.6503 0.1922 0.9090 0.054 Uiso 1 1 calc R . .
C105 C 0.7324(4) 0.3415(6) 0.92911(17) 0.0470(14) Uani 1 1 d . . .
H105 H 0.7536 0.3032 0.9549 0.056 Uiso 1 1 calc R . .
C106 C 0.5730(3) 0.2518(6) 0.83435(16) 0.0426(13) Uani 1 1 d . . .
C205 C 0.7669(3) 0.9176(3) 1.10687(16) 0.071(2) Uani 1 1 d G . .
H205 H 0.7816 0.9999 1.0963 0.085 Uiso 1 1 calc R . .
C204 C 0.7219(3) 0.9282(3) 1.13111(16) 0.082(3) Uani 1 1 d G . .
H204 H 0.7060 1.0176 1.1371 0.098 Uiso 1 1 calc R . .
C203 C 0.7004(3) 0.8079(4) 1.14661(15) 0.0547(16) Uani 1 1 d G . .
C202 C 0.7238(3) 0.6771(3) 1.13785(16) 0.075(2) Uani 1 1 d G . .
H202 H 0.7090 0.5949 1.1484 0.090 Uiso 1 1 calc R . .
C201 C 0.7687(3) 0.6665(3) 1.11360(17) 0.074(2) Uani 1 1 d G . .
H201 H 0.7847 0.5771 1.1076 0.088 Uiso 1 1 calc R . .
C200 C 0.7902(3) 0.7868(4) 1.09811(15) 0.0568(16) Uani 1 1 d G . .
C206 C 0.3480(4) 0.1837(7) 0.8270(2) 0.0543(16) Uani 1 1 d . . .
C300 C 1.1569(3) 1.0344(6) 1.11475(16) 0.0434(13) Uani 1 1 d . . .
C301 C 1.1401(3) 1.1579(6) 1.13023(19) 0.0469(14) Uani 1 1 d . . .
H301 H 1.0896 1.1969 1.1198 0.056 Uiso 1 1 calc R . .
C302 C 1.1961(3) 1.2249(6) 1.16067(18) 0.0444(13) Uani 1 1 d . . .
H302 H 1.1836 1.3099 1.1709 0.053 Uiso 1 1 calc R . .
C303 C 1.2702(3) 1.1708(6) 1.17657(16) 0.0422(13) Uani 1 1 d . . .
C304 C 1.2879(3) 1.0476(8) 1.15985(19) 0.0583(17) Uani 1 1 d . . .
H304 H 1.3389 1.0105 1.1691 0.070 Uiso 1 1 calc R . .
C305 C 1.2314(4) 0.9822(8) 1.1304(2) 0.0637(19) Uani 1 1 d . . .
H305 H 1.2436 0.8969 1.1202 0.076 Uiso 1 1 calc R . .
C306 C 0.3289(3) 0.2583(6) 0.71036(17) 0.0447(13) Uani 1 1 d . . .
C400 C 1.1262(2) 0.7282(5) 0.93349(11) 0.0525(15) Uani 1 1 d G . .
C405 C 1.0945(2) 0.7554(6) 0.89324(12) 0.070(2) Uani 1 1 d G . .
H405 H 1.0412 0.7790 0.8819 0.084 Uiso 1 1 calc R . .
C404 C 1.1408(3) 0.7481(6) 0.86960(10) 0.087(3) Uani 1 1 d G . .
H404 H 1.1191 0.7667 0.8421 0.104 Uiso 1 1 calc R . .
C403 C 1.2187(3) 0.7137(6) 0.88620(14) 0.077(3) Uani 1 1 d G . .
C402 C 1.2505(2) 0.6865(6) 0.92644(15) 0.077(2) Uani 1 1 d G . .
H402 H 1.3038 0.6629 0.9378 0.093 Uiso 1 1 calc R . .
C401 C 1.2042(2) 0.6937(6) 0.95009(11) 0.076(2) Uani 1 1 d G . .
H401 H 1.2259 0.6751 0.9776 0.091 Uiso 1 1 calc R . .
C406 C 1.2746(10) 0.7080(9) 0.8627(4) 0.107(5) Uani 1 1 d . . .
Cd1 Cd 0.43500(2) 0.17006(5) 0.780231(12) 0.04293(18) Uani 1 1 d . . .
N1 N 0.8544(3) 0.6745(5) 1.01261(15) 0.0472(12) Uani 1 1 d . . .
N2 N 0.9685(3) 0.8425(5) 1.06932(17) 0.0505(13) Uani 1 1 d . . .
N3 N 0.9527(3) 0.6526(5) 0.96530(14) 0.0436(11) Uani 1 1 d . . .
N4 N 1.0632(3) 0.8356(5) 1.02026(14) 0.0448(11) Uani 1 1 d . . .
O1 O 0.4165(4) 0.3312(7) 0.7712(2) 0.0354(16) Uani 0.50 1 d P A 1
O3 O 0.4795(3) -0.0236(7) 0.76003(16) 0.093(2) Uani 1 1 d . A .
O101 O 0.5473(3) 0.1442(5) 0.84264(14) 0.0631(12) Uani 1 1 d . A .
O102 O 0.5446(2) 0.3075(5) 0.80072(13) 0.0615(12) Uani 1 1 d . A .
O201 O 0.3644(3) 0.0623(5) 0.81713(13) 0.0557(11) Uani 1 1 d . A .
O202 O 0.3686(3) 0.2927(5) 0.81513(15) 0.0647(13) Uani 1 1 d . A .
O301 O 0.3141(3) 0.1522(5) 0.72450(14) 0.0602(12) Uani 1 1 d . A .
O302 O 0.3947(3) 0.3136(6) 0.72434(14) 0.0645(13) Uani 1 1 d . A .
O401 O 1.3403(5) 0.7026(9) 0.8761(3) 0.142(4) Uani 1 1 d . . .
O402 O 1.2388(6) 0.7143(10) 0.8254(3) 0.140(3) Uani 1 1 d . . .
Pd2 Pd 0.95923(4) 0.75049(7) 1.01609(2) 0.0398(3) Uani 0.600(2) 1 d P . .
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'
Cd Cd -0.8075 1.2024 '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_3
C2 C1 C20 124.2(5) .
C2 C1 C100 117.6(5) .
C20 C1 C100 118.1(5) .
N1 C2 C1 126.1(5) .
N1 C2 C3 109.5(5) .
C1 C2 C3 124.4(5) .
C4 C3 C2 106.3(6) .
C4 C3 H3 126.8 .
C2 C3 H3 126.8 .
C3 C4 C5 108.2(6) .
C3 C4 H4 125.9 .
C5 C4 H4 125.9 .
N1 C5 C6 124.9(6) .
N1 C5 C4 109.6(6) .
C6 C5 C4 125.5(6) .
C7 C6 C5 124.1(6) .
C7 C6 C200 118.7(6) .
C5 C6 C200 117.2(6) .
C6 C7 N2 125.4(7) .
C6 C7 C8 125.9(6) .
N2 C7 C8 108.6(6) .
C9 C8 C7 109.3(6) .
C9 C8 H8 125.4 .
C7 C8 H8 125.4 .
C8 C9 C10 105.8(6) .
C8 C9 H9 127.1 .
C10 C9 H9 127.1 .
N2 C10 C11 126.9(6) .
N2 C10 C9 108.7(5) .
C11 C10 C9 124.4(6) .
C12 C11 C10 123.3(6) .
C12 C11 C300 119.0(5) .
C10 C11 C300 117.6(5) .
N4 C12 C11 125.5(5) .
N4 C12 C13 109.7(5) .
C11 C12 C13 124.9(6) .
C14 C13 C12 107.0(6) .
C14 C13 H13 126.5 .
C12 C13 H13 126.5 .
C13 C14 C15 108.4(5) .
C13 C14 H14 125.8 .
C15 C14 H14 125.8 .
C16 C15 N4 126.0(5) .
C16 C15 C14 126.9(5) .
N4 C15 C14 106.8(6) .
C15 C16 C17 123.8(5) .
C15 C16 C400 117.2(5) .
C17 C16 C400 119.0(5) .
N3 C17 C16 126.6(5) .
N3 C17 C18 109.3(5) .
C16 C17 C18 124.2(5) .
C19 C18 C17 106.4(5) .
C19 C18 H18 126.8 .
C17 C18 H18 126.8 .
C18 C19 C20 107.6(5) .
C18 C19 H19 126.2 .
C20 C19 H19 126.2 .
N3 C20 C1 125.5(5) .
N3 C20 C19 108.7(5) .
C1 C20 C19 125.7(5) .
C105 C100 C101 116.7(5) .
C105 C100 C1 122.4(5) .
C101 C100 C1 120.9(6) .
C102 C101 C100 122.1(6) .
C102 C101 H101 118.9 .
C100 C101 H101 118.9 .
C101 C102 C103 120.3(5) .
C101 C102 H102 119.8 .
C103 C102 H102 119.8 .
C104 C103 C102 118.0(5) .
C104 C103 C106 121.1(5) .
C102 C103 C106 120.9(5) .
C103 C104 C105 121.4(6) .
C103 C104 H104 119.3 .
C105 C104 H104 119.3 .
C100 C105 C104 121.4(5) .
C100 C105 H105 119.3 .
C104 C105 H105 119.3 .
O101 C106 O102 121.7(6) .
O101 C106 C103 120.8(5) .
O102 C106 C103 117.6(5) .
C204 C205 C200 120.0 .
C204 C205 H205 120.0 .
C200 C205 H205 120.0 .
C203 C204 C205 120.0 .
C203 C204 H204 120.0 .
C205 C204 H204 120.0 .
C204 C203 C202 120.0 .
C204 C203 C206 121.1(4) 3_667
C202 C203 C206 118.9(4) 3_667
C201 C202 C203 120.0 .
C201 C202 H202 120.0 .
C203 C202 H202 120.0 .
C202 C201 C200 120.0 .
C202 C201 H201 120.0 .
C200 C201 H201 120.0 .
C201 C200 C205 120.0 .
C201 C200 C6 119.5(4) .
C205 C200 C6 120.3(4) .
O202 C206 O201 123.0(6) .
O202 C206 C203 119.2(16) 3_667
O201 C206 C203 117.9(16) 3_667
C301 C300 C305 117.9(6) .
C301 C300 C11 121.5(5) .
C305 C300 C11 120.5(5) .
C302 C301 C300 120.5(5) .
C302 C301 H301 119.7 .
C300 C301 H301 119.7 .
C301 C302 C303 121.2(6) .
C301 C302 H302 119.4 .
C303 C302 H302 119.4 .
C302 C303 C304 118.0(5) .
C302 C303 C306 120.4(5) 4_676
C304 C303 C306 121.5(5) 4_676
C305 C304 C303 119.6(6) .
C305 C304 H304 120.2 .
C303 C304 H304 120.2 .
C304 C305 C300 122.7(6) .
C304 C305 H305 118.6 .
C300 C305 H305 118.6 .
O301 C306 O302 120.5(6) .
O301 C306 C303 121.6(5) 4_475
O302 C306 C303 118.0(6) 4_475
C405 C400 C401 120.0 .
C405 C400 C16 119.6(3) .
C401 C400 C16 120.4(3) .
C404 C405 C400 120.0 .
C404 C405 H405 120.0 .
C400 C405 H405 120.0 .
C405 C404 C403 120.0 .
C405 C404 H404 120.0 .
C403 C404 H404 120.0 .
C404 C403 C402 120.0 .
C404 C403 C406 123.5(7) .
C402 C403 C406 116.4(7) .
C401 C402 C403 120.0 .
C401 C402 H402 120.0 .
C403 C402 H402 120.0 .
C402 C401 C400 120.0 .
C402 C401 H401 120.0 .
C400 C401 H401 120.0 .
O401 C406 O402 122.9(10) .
O401 C406 C403 125.1(13) .
O402 C406 C403 111.9(13) .
O1 Cd1 O3 144.2(3) .
O1 Cd1 O102 67.4(3) .
O3 Cd1 O102 101.5(2) .
O1 Cd1 O202 60.6(3) .
O3 Cd1 O202 154.3(2) .
O102 Cd1 O202 95.68(19) .
O1 Cd1 O302 43.2(3) .
O3 Cd1 O302 104.4(2) .
O102 Cd1 O302 86.00(16) .
O202 Cd1 O302 95.58(19) .
O1 Cd1 O201 114.5(3) .
O3 Cd1 O201 98.7(2) .
O102 Cd1 O201 130.41(16) .
O202 Cd1 O201 55.71(16) .
O302 Cd1 O201 131.29(16) .
O1 Cd1 O301 80.1(3) .
O3 Cd1 O301 90.31(17) .
O102 Cd1 O301 139.03(16) .
O202 Cd1 O301 89.02(18) .
O302 Cd1 O301 53.04(17) .
O201 Cd1 O301 85.04(17) .
O1 Cd1 O101 109.6(3) .
O3 Cd1 O101 85.96(17) .
O102 Cd1 O101 53.28(16) .
O202 Cd1 O101 89.29(19) .
O302 Cd1 O101 139.27(17) .
O201 Cd1 O101 83.93(16) .
O301 Cd1 O101 167.69(17) .
C2 N1 C5 106.4(5) .
C2 N1 Pd2 125.1(4) .
C5 N1 Pd2 127.0(4) .
C10 N2 C7 107.5(5) .
C10 N2 Pd2 125.3(4) .
C7 N2 Pd2 125.8(4) .
C17 N3 C20 107.8(5) .
C17 N3 Pd2 125.8(4) .
C20 N3 Pd2 125.7(4) .
C12 N4 C15 108.0(5) .
C12 N4 Pd2 127.5(4) .
C15 N4 Pd2 123.7(4) .
C106 O101 Cd1 88.1(4) .
C106 O102 Cd1 95.8(4) .
C206 O201 Cd1 89.1(4) .
C206 O202 Cd1 92.2(4) .
C306 O301 Cd1 90.9(4) .
C306 O302 Cd1 94.6(4) .
N1 Pd2 N3 90.7(2) .
N1 Pd2 N4 177.4(2) .
N3 Pd2 N4 91.1(2) .
N1 Pd2 N2 89.4(2) .
N3 Pd2 N2 177.4(2) .
N4 Pd2 N2 88.8(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.389(8) .
C1 C20 1.400(8) .
C1 C100 1.487(8) .
C2 N1 1.370(8) .
C2 C3 1.463(8) .
C3 C4 1.334(10) .
C3 H3 0.9500 .
C4 C5 1.437(9) .
C4 H4 0.9500 .
C5 N1 1.371(8) .
C5 C6 1.431(10) .
C6 C7 1.379(10) .
C6 C200 1.499(6) .
C7 N2 1.382(8) .
C7 C8 1.387(10) .
C8 C9 1.345(10) .
C8 H8 0.9500 .
C9 C10 1.449(9) .
C9 H9 0.9500 .
C10 N2 1.344(8) .
C10 C11 1.408(8) .
C11 C12 1.392(8) .
C11 C300 1.489(8) .
C12 N4 1.358(8) .
C12 C13 1.442(8) .
C13 C14 1.358(9) .
C13 H13 0.9500 .
C14 C15 1.454(9) .
C14 H14 0.9500 .
C15 C16 1.392(9) .
C15 N4 1.407(7) .
C16 C17 1.396(9) .
C16 C400 1.506(6) .
C17 N3 1.361(7) .
C17 C18 1.450(9) .
C18 C19 1.353(9) .
C18 H18 0.9500 .
C19 C20 1.446(8) .
C19 H19 0.9500 .
C20 N3 1.362(8) .
C100 C105 1.378(8) .
C100 C101 1.392(8) .
C101 C102 1.364(9) .
C101 H101 0.9500 .
C102 C103 1.393(9) .
C102 H102 0.9500 .
C103 C104 1.366(8) .
C103 C106 1.492(8) .
C104 C105 1.378(9) .
C104 H104 0.9500 .
C105 H105 0.9500 .
C106 O101 1.208(7) .
C106 O102 1.261(7) .
C205 C204 1.3900 .
C205 C200 1.3900 .
C205 H205 0.9500 .
C204 C203 1.3900 .
C204 H204 0.9500 .
C203 C202 1.3900 .
C203 C206 1.505(7) 3_667
C202 C201 1.3900 .
C202 H202 0.9500 .
C201 C200 1.3900 .
C201 H201 0.9500 .
C206 O202 1.231(8) .
C206 O201 1.276(8) .
C206 C203 1.51(4) 3_667
C300 C301 1.381(8) .
C300 C305 1.382(8) .
C301 C302 1.379(9) .
C301 H301 0.9500 .
C302 C303 1.384(8) .
C302 H302 0.9500 .
C303 C304 1.406(9) .
C303 C306 1.486(8) 4_676
C304 C305 1.357(9) .
C304 H304 0.9500 .
C305 H305 0.9500 .
C306 O301 1.205(7) .
C306 O302 1.255(7) .
C306 C303 1.486(8) 4_475
C400 C405 1.3900 .
C400 C401 1.3900 .
C405 C404 1.3900 .
C405 H405 0.9500 .
C404 C403 1.3900 .
C404 H404 0.9500 .
C403 C402 1.3900 .
C403 C406 1.533(10) .
C402 C401 1.3900 .
C402 H402 0.9500 .
C401 H401 0.9500 .
C406 O401 1.137(17) .
C406 O402 1.278(17) .
Cd1 O1 1.584(7) .
Cd1 O3 2.238(5) .
Cd1 O102 2.302(5) .
Cd1 O202 2.336(5) .
Cd1 O302 2.336(5) .
Cd1 O201 2.377(4) .
Cd1 O301 2.442(4) .
Cd1 O101 2.493(5) .
N1 Pd2 2.018(5) .
N2 Pd2 2.060(5) .
N3 Pd2 2.019(5) .
N4 Pd2 2.030(5) .
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
C20 C1 C2 N1 -8.5(10) . .
C100 C1 C2 N1 175.0(5) . .
C20 C1 C2 C3 173.1(6) . .
C100 C1 C2 C3 -3.4(9) . .
N1 C2 C3 C4 -2.0(8) . .
C1 C2 C3 C4 176.7(6) . .
C2 C3 C4 C5 0.9(9) . .
C3 C4 C5 N1 0.4(9) . .
C3 C4 C5 C6 -177.1(8) . .
N1 C5 C6 C7 6.2(13) . .
C4 C5 C6 C7 -176.7(8) . .
N1 C5 C6 C200 -172.1(6) . .
C4 C5 C6 C200 5.1(12) . .
C5 C6 C7 N2 13.2(13) . .
C200 C6 C7 N2 -168.6(6) . .
C5 C6 C7 C8 -172.6(8) . .
C200 C6 C7 C8 5.6(12) . .
C6 C7 C8 C9 -175.6(8) . .
N2 C7 C8 C9 -0.6(10) . .
C7 C8 C9 C10 2.2(10) . .
C8 C9 C10 N2 -3.1(9) . .
C8 C9 C10 C11 174.3(7) . .
N2 C10 C11 C12 -8.8(10) . .
C9 C10 C11 C12 174.3(6) . .
N2 C10 C11 C300 174.1(6) . .
C9 C10 C11 C300 -2.7(10) . .
C10 C11 C12 N4 -8.7(9) . .
C300 C11 C12 N4 168.4(5) . .
C10 C11 C12 C13 170.9(6) . .
C300 C11 C12 C13 -12.1(9) . .
N4 C12 C13 C14 -3.6(7) . .
C11 C12 C13 C14 176.8(6) . .
C12 C13 C14 C15 0.8(7) . .
C13 C14 C15 C16 -172.7(6) . .
C13 C14 C15 N4 2.1(7) . .
N4 C15 C16 C17 12.2(9) . .
C14 C15 C16 C17 -174.0(6) . .
N4 C15 C16 C400 -170.1(5) . .
C14 C15 C16 C400 3.7(9) . .
C15 C16 C17 N3 6.5(10) . .
C400 C16 C17 N3 -171.2(5) . .
C15 C16 C17 C18 -174.2(6) . .
C400 C16 C17 C18 8.1(9) . .
N3 C17 C18 C19 3.9(7) . .
C16 C17 C18 C19 -175.5(6) . .
C17 C18 C19 C20 -1.2(7) . .
C2 C1 C20 N3 -9.0(10) . .
C100 C1 C20 N3 167.5(5) . .
C2 C1 C20 C19 173.1(6) . .
C100 C1 C20 C19 -10.4(9) . .
C18 C19 C20 N3 -1.8(7) . .
C18 C19 C20 C1 176.4(6) . .
C2 C1 C100 C105 -64.6(8) . .
C20 C1 C100 C105 118.7(6) . .
C2 C1 C100 C101 113.2(7) . .
C20 C1 C100 C101 -63.5(8) . .
C105 C100 C101 C102 2.8(11) . .
C1 C100 C101 C102 -175.1(7) . .
C100 C101 C102 C103 -0.7(12) . .
C101 C102 C103 C104 -0.9(10) . .
C101 C102 C103 C106 177.6(7) . .
C102 C103 C104 C105 0.2(9) . .
C106 C103 C104 C105 -178.2(5) . .
C101 C100 C105 C104 -3.5(9) . .
C1 C100 C105 C104 174.4(5) . .
C103 C104 C105 C100 2.0(9) . .
C104 C103 C106 O101 -4.9(9) . .
C102 C103 C106 O101 176.7(6) . .
C104 C103 C106 O102 175.8(6) . .
C102 C103 C106 O102 -2.6(9) . .
C200 C205 C204 C203 0.0 . .
C205 C204 C203 C202 0.0 . .
C205 C204 C203 C206 179.8(6) . 3_667
C204 C203 C202 C201 0.0 . .
C206 C203 C202 C201 -179.8(6) 3_667 .
C203 C202 C201 C200 0.0 . .
C202 C201 C200 C205 0.0 . .
C202 C201 C200 C6 176.1(6) . .
C204 C205 C200 C201 0.0 . .
C204 C205 C200 C6 -176.1(6) . .
C7 C6 C200 C201 -109.8(7) . .
C5 C6 C200 C201 68.5(8) . .
C7 C6 C200 C205 66.3(8) . .
C5 C6 C200 C205 -115.4(6) . .
C12 C11 C300 C301 122.9(6) . .
C10 C11 C300 C301 -59.9(8) . .
C12 C11 C300 C305 -61.2(8) . .
C10 C11 C300 C305 116.1(7) . .
C305 C300 C301 C302 -0.8(9) . .
C11 C300 C301 C302 175.3(6) . .
C300 C301 C302 C303 -0.1(9) . .
C301 C302 C303 C304 2.2(9) . .
C301 C302 C303 C306 -177.7(5) . 4_676
C302 C303 C304 C305 -3.4(10) . .
C306 C303 C304 C305 176.5(6) 4_676 .
C303 C304 C305 C300 2.6(12) . .
C301 C300 C305 C304 -0.5(11) . .
C11 C300 C305 C304 -176.6(7) . .
C15 C16 C400 C405 -121.0(5) . .
C17 C16 C400 C405 56.8(7) . .
C15 C16 C400 C401 60.2(6) . .
C17 C16 C400 C401 -122.0(5) . .
C401 C400 C405 C404 0.0 . .
C16 C400 C405 C404 -178.8(5) . .
C400 C405 C404 C403 0.0 . .
C405 C404 C403 C402 0.0 . .
C405 C404 C403 C406 -177.9(6) . .
C404 C403 C402 C401 0.0 . .
C406 C403 C402 C401 178.0(6) . .
C403 C402 C401 C400 0.0 . .
C405 C400 C401 C402 0.0 . .
C16 C400 C401 C402 178.8(5) . .
C404 C403 C406 O401 166.7(9) . .
C402 C403 C406 O401 -11.3(12) . .
C404 C403 C406 O402 -11.4(10) . .
C402 C403 C406 O402 170.6(7) . .
C1 C2 N1 C5 -176.5(6) . .
C3 C2 N1 C5 2.2(7) . .
C1 C2 N1 Pd2 16.9(9) . .
C3 C2 N1 Pd2 -164.5(4) . .
C6 C5 N1 C2 175.9(7) . .
C4 C5 N1 C2 -1.6(8) . .
C6 C5 N1 Pd2 -17.8(11) . .
C4 C5 N1 Pd2 164.7(5) . .
C11 C10 N2 C7 -174.5(7) . .
C9 C10 N2 C7 2.7(8) . .
C11 C10 N2 Pd2 17.8(9) . .
C9 C10 N2 Pd2 -164.9(5) . .
C6 C7 N2 C10 173.7(7) . .
C8 C7 N2 C10 -1.4(9) . .
C6 C7 N2 Pd2 -18.8(11) . .
C8 C7 N2 Pd2 166.2(5) . .
C16 C17 N3 C20 174.3(6) . .
C18 C17 N3 C20 -5.1(7) . .
C16 C17 N3 Pd2 -15.1(9) . .
C18 C17 N3 Pd2 165.5(4) . .
C1 C20 N3 C17 -173.9(6) . .
C19 C20 N3 C17 4.3(7) . .
C1 C20 N3 Pd2 15.5(9) . .
C19 C20 N3 Pd2 -166.3(4) . .
C11 C12 N4 C15 -175.5(5) . .
C13 C12 N4 C15 4.9(6) . .
C11 C12 N4 Pd2 14.8(8) . .
C13 C12 N4 Pd2 -164.9(4) . .
C16 C15 N4 C12 170.6(6) . .
C14 C15 N4 C12 -4.3(6) . .
C16 C15 N4 Pd2 -19.2(8) . .
C14 C15 N4 Pd2 166.0(4) . .
O102 C106 O101 Cd1 -10.9(6) . .
C103 C106 O101 Cd1 169.8(5) . .
O1 Cd1 O101 C106 -33.0(5) . .
O3 Cd1 O101 C106 113.9(4) . .
O102 Cd1 O101 C106 6.3(4) . .
O202 Cd1 O101 C106 -91.3(4) . .
O302 Cd1 O101 C106 6.4(5) . .
O201 Cd1 O101 C106 -146.9(4) . .
O301 Cd1 O101 C106 -173.4(7) . .
O101 C106 O102 Cd1 11.9(7) . .
C103 C106 O102 Cd1 -168.8(4) . .
O1 Cd1 O102 C106 133.6(5) . .
O3 Cd1 O102 C106 -82.1(4) . .
O202 Cd1 O102 C106 78.8(4) . .
O302 Cd1 O102 C106 174.0(4) . .
O201 Cd1 O102 C106 30.0(5) . .
O301 Cd1 O102 C106 173.8(3) . .
O101 Cd1 O102 C106 -6.1(3) . .
O202 C206 O201 Cd1 2.0(7) . .
C203 C206 O201 Cd1 -179.6(11) 3_667 .
O1 Cd1 O201 C206 -16.5(5) . .
O3 Cd1 O201 C206 177.2(4) . .
O102 Cd1 O201 C206 63.9(5) . .
O202 Cd1 O201 C206 -1.0(4) . .
O302 Cd1 O201 C206 -64.8(5) . .
O301 Cd1 O201 C206 -93.2(4) . .
O101 Cd1 O201 C206 92.2(4) . .
O201 C206 O202 Cd1 -2.0(8) . .
C203 C206 O202 Cd1 179.6(11) 3_667 .
O1 Cd1 O202 C206 164.9(6) . .
O3 Cd1 O202 C206 -2.9(7) . .
O102 Cd1 O202 C206 -135.0(4) . .
O302 Cd1 O202 C206 138.5(4) . .
O201 Cd1 O202 C206 1.1(4) . .
O301 Cd1 O202 C206 85.8(5) . .
O101 Cd1 O202 C206 -82.0(4) . .
O302 C306 O301 Cd1 9.6(6) . .
C303 C306 O301 Cd1 -169.3(5) 4_475 .
O1 Cd1 O301 C306 31.8(4) . .
O3 Cd1 O301 C306 -113.5(4) . .
O102 Cd1 O301 C306 -5.4(5) . .
O202 Cd1 O301 C306 92.2(4) . .
O302 Cd1 O301 C306 -5.6(4) . .
O201 Cd1 O301 C306 147.8(4) . .
O101 Cd1 O301 C306 174.3(7) . .
O301 C306 O302 Cd1 -10.1(6) . .
C303 C306 O302 Cd1 168.9(4) 4_475 .
O1 Cd1 O302 C306 -113.7(6) . .
O3 Cd1 O302 C306 84.6(4) . .
O102 Cd1 O302 C306 -174.5(4) . .
O202 Cd1 O302 C306 -79.2(4) . .
O201 Cd1 O302 C306 -31.1(5) . .
O301 Cd1 O302 C306 5.4(3) . .
O101 Cd1 O302 C306 -174.6(3) . .
C2 N1 Pd2 N3 -8.6(5) . .
C5 N1 Pd2 N3 -172.5(6) . .
C2 N1 Pd2 N4 127(4) . .
C5 N1 Pd2 N4 -37(5) . .
C2 N1 Pd2 N2 174.0(5) . .
C5 N1 Pd2 N2 10.1(6) . .
C17 N3 Pd2 N1 -175.2(5) . .
C20 N3 Pd2 N1 -6.3(5) . .
C17 N3 Pd2 N4 6.6(5) . .
C20 N3 Pd2 N4 175.5(5) . .
C17 N3 Pd2 N2 -83(4) . .
C20 N3 Pd2 N2 86(4) . .
C12 N4 Pd2 N1 42(5) . .
C15 N4 Pd2 N1 -127(4) . .
C12 N4 Pd2 N3 177.2(5) . .
C15 N4 Pd2 N3 8.9(4) . .
C12 N4 Pd2 N2 -5.4(5) . .
C15 N4 Pd2 N2 -173.7(4) . .
C10 N2 Pd2 N1 172.3(5) . .
C7 N2 Pd2 N1 6.9(6) . .
C10 N2 Pd2 N3 80(4) . .
C7 N2 Pd2 N3 -85(4) . .
C10 N2 Pd2 N4 -9.6(5) . .
C7 N2 Pd2 N4 -175.0(6) . .
