#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:46:25 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704033.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_7704033
loop_
_publ_author_name
'Sarada, Ganguri'
'Kim, Ahreum'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Diverse anion exchange of pliable
 [X₂@Pd₃L₄]⁴⁺ double cages: a
 molecular ruler for recognition of polyatomic anions.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6183
_journal_page_last               6190
_journal_paper_doi               10.1039/d0dt01027h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C62 H64 B2 F8 N8 O8 Pd'
_chemical_formula_weight         1329.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-06 deposited with the CCDC.	2020-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.540(5)
_cell_length_b                   14.333(3)
_cell_length_c                   12.987(3)
_cell_measurement_reflns_used    133263
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.875
_cell_measurement_theta_min      0.390
_cell_volume                     3088.5(14)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury 3.10'
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.680
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37955
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        24.079
_diffrn_reflns_theta_max         33.674
_diffrn_reflns_theta_min         1.796
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.366
_refine_diff_density_min         -2.359
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0093(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         11398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0677
_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)+(0.1008P)²+2.6094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.1965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9652
_reflns_number_total             11398
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01027h2.cif
_cod_data_source_block           sg1_a
_cod_depositor_comments
'Adding full bibliography for 7704033--7704041.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704033
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_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_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
Pd01 Pd 0.500000 0.000000 0.500000 0.03684(9) Uani 1 2 d S . P . .
O002 O 0.89206(10) 0.19429(9) 0.47872(14) 0.0354(3) Uani 1 1 d . . . . .
O003 O 0.87193(10) -0.15178(9) 0.43384(14) 0.0356(3) Uani 1 1 d . . . . .
O005 O 0.95124(11) 0.27594(11) 0.37738(15) 0.0403(4) Uani 1 1 d . . . . .
O007 O 0.93206(13) -0.22030(12) 0.32633(17) 0.0483(4) Uani 1 1 d . . . . .
N1 N 0.57362(11) 0.10483(15) 0.57670(16) 0.0369(4) Uani 1 1 d . . . . .
N00A N 0.58058(12) -0.09447(16) 0.58746(17) 0.0403(4) Uani 1 1 d . . . . .
N00I N 1.02657(14) 0.03179(15) 0.26903(19) 0.0414(4) Uani 1 1 d . . . . .
C00L C 0.74080(13) 0.23867(14) 0.52207(18) 0.0334(4) Uani 1 1 d . . . . .
H00A H 0.719462 0.294199 0.479863 0.040 Uiso 1 1 calc R U . . .
H00B H 0.743721 0.190102 0.471475 0.040 Uiso 1 1 calc R U . . .
C00N C 0.82574(13) 0.25954(14) 0.59699(19) 0.0337(4) Uani 1 1 d . . . . .
H00C H 0.824426 0.312179 0.643330 0.040 Uiso 1 1 calc R U . . .
H00D H 0.846540 0.206016 0.643278 0.040 Uiso 1 1 calc R U . . .
C00O C 0.56749(13) 0.14466(18) 0.66714(19) 0.0370(4) Uani 1 1 d . . . . .
H00O H 0.528516 0.123566 0.695974 0.044 Uiso 1 1 calc R U . . .
C00P C 0.68249(13) 0.20801(14) 0.57957(18) 0.0324(4) Uani 1 1 d . . . . .
C00T C 0.67642(15) 0.24932(16) 0.6742(2) 0.0385(4) Uani 1 1 d . . . . .
H00T H 0.710613 0.297948 0.707577 0.046 Uiso 1 1 calc R U . . .
C00U C 0.77128(14) -0.23217(13) 0.4893(2) 0.0362(4) Uani 1 1 d . . . . .
H00E H 0.749598 -0.293435 0.495287 0.043 Uiso 1 1 calc R U . . .
H00F H 0.731255 -0.198842 0.431640 0.043 Uiso 1 1 calc R U . . .
C00V C 0.91560(13) -0.15088(13) 0.36746(18) 0.0327(4) Uani 1 1 d . . . . .
C00W C 0.93033(12) 0.20248(13) 0.40514(19) 0.0320(4) Uani 1 1 d . . . . .
C00X C 0.65210(14) -0.10432(17) 0.57093(19) 0.0387(5) Uani 1 1 d . . . . .
H00X H 0.664614 -0.063941 0.522677 0.046 Uiso 1 1 calc R U . . .
C00Y C 0.62968(13) 0.13604(16) 0.53443(19) 0.0358(4) Uani 1 1 d . . . . .
H00Y H 0.633006 0.107695 0.471610 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.56259(17) -0.1524(2) 0.6585(2) 0.0484(6) Uani 1 1 d . . . . .
H00Z H 0.513777 -0.145078 0.671405 0.058 Uiso 1 1 calc R U . . .
C010 C 0.70776(14) -0.17179(18) 0.62249(19) 0.0401(5) Uani 1 1 d . . . . .
C012 C 0.88091(14) 0.28172(13) 0.5312(2) 0.0360(4) Uani 1 1 d . . . . .
H01A H 0.856754 0.328844 0.476800 0.043 Uiso 1 1 calc R U . . .
H01B H 0.932343 0.304868 0.578383 0.043 Uiso 1 1 calc R U . . .
C014 C 0.94839(12) 0.10990(13) 0.36505(17) 0.0291(3) Uani 1 1 d . . . . .
C017 C 0.61823(15) 0.21662(18) 0.7182(2) 0.0383(4) Uani 1 1 d . . . . .
H017 H 0.613771 0.243176 0.781303 0.046 Uiso 1 1 calc R U . . .
C01D C 0.78500(14) -0.17984(18) 0.5963(2) 0.0408(5) Uani 1 1 d . . . . .
H01F H 0.824803 -0.212730 0.654695 0.049 Uiso 1 1 calc R U . . .
H01G H 0.805746 -0.117973 0.590790 0.049 Uiso 1 1 calc R U . . .
C01H C 0.91776(12) 0.02539(13) 0.38762(16) 0.0275(3) Uani 1 1 d . . . . .
H01K H 0.881844 0.023324 0.426827 0.033 Uiso 1 1 calc R U . . .
C01I C 0.94291(12) -0.05577(13) 0.34931(17) 0.0300(3) Uani 1 1 d . . . . .
C01J C 0.68755(17) -0.2335(2) 0.6928(2) 0.0474(6) Uani 1 1 d . . . . .
H01L H 0.722300 -0.281637 0.726197 0.057 Uiso 1 1 calc R U . . .
C01L C 1.00133(13) 0.10930(15) 0.30497(19) 0.0354(4) Uani 1 1 d . . . . .
H01M H 1.020208 0.166293 0.288942 0.043 Uiso 1 1 calc R U . . .
C01M C 0.99721(15) -0.04903(15) 0.2916(2) 0.0373(4) Uani 1 1 d . . . . .
H01N H 1.014056 -0.103900 0.267416 0.045 Uiso 1 1 calc R U . . .
C01U C 0.84632(15) -0.24371(13) 0.4579(2) 0.0383(5) Uani 1 1 d . . . . .
H01W H 0.888641 -0.272350 0.517085 0.046 Uiso 1 1 calc R U . . .
H01X H 0.835212 -0.283644 0.394388 0.046 Uiso 1 1 calc R U . . .
C01Z C 0.61435(18) -0.2216(2) 0.7122(2) 0.0519(7) Uani 1 1 d . . . . .
H012 H 0.600774 -0.260354 0.761008 0.062 Uiso 1 1 calc R U . . .
C01C C 0.17943(19) 0.01508(15) -0.0584(2) 0.0437(5) Uani 1 1 d . . . . .
H01E H 0.163620 0.021593 -0.133635 0.052 Uiso 1 1 calc R U . . .
C01P C 0.2825(2) -0.01470(17) 0.1084(3) 0.0523(7) Uani 1 1 d . . . . .
H01Q H 0.336202 -0.028210 0.146127 0.063 Uiso 1 1 calc R U . . .
C023 C 0.25781(19) -0.00506(14) -0.0016(3) 0.0436(6) Uani 1 1 d . . . . .
H023 H 0.294801 -0.012281 -0.038644 0.052 Uiso 1 1 calc R U . . .
C027 C 0.12328(18) 0.02593(17) -0.0055(3) 0.0515(7) Uani 1 1 d . . . . .
H027 H 0.069887 0.039475 -0.044706 0.062 Uiso 1 1 calc R U . . .
C02A C 0.1473(3) 0.01641(17) 0.1067(4) 0.0622(10) Uani 1 1 d . . . . .
H02E H 0.110346 0.023769 0.143775 0.075 Uiso 1 1 calc R U . . .
C02C C 0.2287(3) -0.00462(18) 0.1639(3) 0.0634(11) Uani 1 1 d . . . . .
H02G H 0.245775 -0.011609 0.239164 0.076 Uiso 1 1 calc R U . . .
F00D F 0.38890(18) 0.42253(18) 0.1793(2) 0.0955(10) Uani 1 1 d . . . . .
F00E F 0.3457(3) 0.4809(3) 0.3071(3) 0.1223(15) Uani 1 1 d . . . . .
F00F F 0.28642(15) 0.5206(2) 0.1263(3) 0.0894(9) Uani 1 1 d . . . . .
F00M F 0.4090(3) 0.5680(2) 0.2209(2) 0.1392(17) Uani 1 1 d . . . . .
B02H B 0.3561(2) 0.49823(16) 0.2108(3) 0.0404(6) Uani 1 1 d . . . . .
N00S N 0.55294(15) 0.1401(2) -0.0793(2) 0.0542(6) Uani 1 1 d . . . . .
C021 C 0.51180(16) 0.13274(17) -0.0286(2) 0.0419(5) Uani 1 1 d . . . . .
C02D C 0.45805(19) 0.1238(2) 0.0361(3) 0.0523(6) Uani 1 1 d . . . . .
H02H H 0.485651 0.092405 0.103122 0.078 Uiso 1 1 calc R U . . .
H02I H 0.411331 0.088486 -0.003832 0.078 Uiso 1 1 calc R U . . .
H02J H 0.441769 0.184742 0.051611 0.078 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0015 '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'
B B 0.0012 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0164 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0103 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0955 0.9460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00A Pd01 N00A 180.0 3_656 . ?
N00A Pd01 N1 89.86(9) 3_656 . ?
N00A Pd01 N1 90.14(9) . . ?
N00A Pd01 N1 90.14(9) 3_656 3_656 ?
N00A Pd01 N1 89.86(9) . 3_656 ?
N1 Pd01 N1 180.00(12) . 3_656 ?
C00W O002 C012 115.41(15) . . ?
C00V O003 C01U 115.52(16) . . ?
C00O N1 C00Y 119.4(2) . . ?
C00O N1 Pd01 121.89(15) . . ?
C00Y N1 Pd01 118.67(15) . . ?
C00X N00A C00Z 118.7(2) . . ?
C00X N00A Pd01 119.90(17) . . ?
C00Z N00A Pd01 121.31(19) . . ?
C01L N00I C01M 116.7(2) . . ?
C00P C00L C00N 114.81(19) . . ?
C00P C00L H00A 108.6 . . ?
C00N C00L H00A 108.6 . . ?
C00P C00L H00B 108.6 . . ?
C00N C00L H00B 108.6 . . ?
H00A C00L H00B 107.5 . . ?
C012 C00N C00L 110.61(19) . . ?
C012 C00N H00C 109.5 . . ?
C00L C00N H00C 109.5 . . ?
C012 C00N H00D 109.5 . . ?
C00L C00N H00D 109.5 . . ?
H00C C00N H00D 108.1 . . ?
N1 C00O C017 121.0(2) . . ?
N1 C00O H00O 119.5 . . ?
C017 C00O H00O 119.5 . . ?
C00Y C00P C00T 117.2(2) . . ?
C00Y C00P C00L 118.29(19) . . ?
C00T C00P C00L 124.5(2) . . ?
C00P C00T C017 119.3(2) . . ?
C00P C00T H00T 120.4 . . ?
C017 C00T H00T 120.4 . . ?
C01U C00U C01D 113.96(19) . . ?
C01U C00U H00E 108.8 . . ?
C01D C00U H00E 108.8 . . ?
C01U C00U H00F 108.8 . . ?
C01D C00U H00F 108.8 . . ?
H00E C00U H00F 107.7 . . ?
O007 C00V O003 123.4(2) . . ?
O007 C00V C01I 123.3(2) . . ?
O003 C00V C01I 113.28(16) . . ?
O005 C00W O002 124.09(19) . . ?
O005 C00W C014 123.37(19) . . ?
O002 C00W C014 112.47(15) . . ?
N00A C00X C010 122.9(2) . . ?
N00A C00X H00X 118.5 . . ?
C010 C00X H00X 118.5 . . ?
N1 C00Y C00P 123.5(2) . . ?
N1 C00Y H00Y 118.3 . . ?
C00P C00Y H00Y 118.3 . . ?
N00A C00Z C01Z 121.9(3) . . ?
N00A C00Z H00Z 119.1 . . ?
C01Z C00Z H00Z 119.1 . . ?
C00X C010 C01J 118.0(2) . . ?
C00X C010 C01D 119.4(2) . . ?
C01J C010 C01D 122.5(3) . . ?
O002 C012 C00N 106.72(15) . . ?
O002 C012 H01A 110.4 . . ?
C00N C012 H01A 110.4 . . ?
O002 C012 H01B 110.4 . . ?
C00N C012 H01B 110.4 . . ?
H01A C012 H01B 108.6 . . ?
C01L C014 C01H 118.99(18) . . ?
C01L C014 C00W 117.07(17) . . ?
C01H C014 C00W 123.90(18) . . ?
C00O C017 C00T 119.6(2) . . ?
C00O C017 H017 120.2 . . ?
C00T C017 H017 120.2 . . ?
C010 C01D C00U 110.81(19) . . ?
C010 C01D H01F 109.5 . . ?
C00U C01D H01F 109.5 . . ?
C010 C01D H01G 109.5 . . ?
C00U C01D H01G 109.5 . . ?
H01F C01D H01G 108.1 . . ?
C01I C01H C014 117.55(18) . . ?
C01I C01H H01K 121.2 . . ?
C014 C01H H01K 121.2 . . ?
C01H C01I C01M 119.04(18) . . ?
C01H C01I C00V 123.58(18) . . ?
C01M C01I C00V 117.37(18) . . ?
C01Z C01J C010 118.9(3) . . ?
C01Z C01J H01L 120.5 . . ?
C010 C01J H01L 120.5 . . ?
N00I C01L C014 123.90(19) . . ?
N00I C01L H01M 118.0 . . ?
C014 C01L H01M 118.0 . . ?
N00I C01M C01I 123.8(2) . . ?
N00I C01M H01N 118.1 . . ?
C01I C01M H01N 118.1 . . ?
O003 C01U C00U 108.38(16) . . ?
O003 C01U H01W 110.0 . . ?
C00U C01U H01W 110.0 . . ?
O003 C01U H01X 110.0 . . ?
C00U C01U H01X 110.0 . . ?
H01W C01U H01X 108.4 . . ?
C00Z C01Z C01J 119.5(2) . . ?
C00Z C01Z H012 120.3 . . ?
C01J C01Z H012 120.3 . . ?
C023 C01C C027 120.8(3) . . ?
C023 C01C H01E 119.6 . . ?
C027 C01C H01E 119.6 . . ?
C023 C01P C02C 120.3(3) . . ?
C023 C01P H01Q 119.9 . . ?
C02C C01P H01Q 119.9 . . ?
C01P C023 C01C 120.8(3) . . ?
C01P C023 H023 119.6 . . ?
C01C C023 H023 119.6 . . ?
C01C C027 C02A 119.3(3) . . ?
C01C C027 H027 120.3 . . ?
C02A C027 H027 120.3 . . ?
C027 C02A C02C 119.0(3) . . ?
C027 C02A H02E 120.5 . . ?
C02C C02A H02E 120.5 . . ?
C01P C02C C02A 119.9(3) . . ?
C01P C02C H02G 120.1 . . ?
C02A C02C H02G 120.1 . . ?
F00M B02H F00E 110.2(4) . . ?
F00M B02H F00D 106.2(4) . . ?
F00E B02H F00D 109.4(3) . . ?
F00M B02H F00F 108.0(3) . . ?
F00E B02H F00F 115.3(3) . . ?
F00D B02H F00F 107.3(3) . . ?
N00S C021 C02D 179.4(3) . . ?
C021 C02D H02H 109.5 . . ?
C021 C02D H02I 109.5 . . ?
H02H C02D H02I 109.5 . . ?
C021 C02D H02J 109.5 . . ?
H02H C02D H02J 109.5 . . ?
H02I C02D H02J 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 N00A 2.020(2) 3_656 ?
Pd01 N00A 2.020(2) . ?
Pd01 N1 2.021(2) . ?
Pd01 N1 2.021(2) 3_656 ?
O002 C00W 1.339(3) . ?
O002 C012 1.470(2) . ?
O003 C00V 1.326(3) . ?
O003 C01U 1.458(2) . ?
O005 C00W 1.208(2) . ?
O007 C00V 1.208(2) . ?
N1 C00O 1.341(3) . ?
N1 C00Y 1.348(3) . ?
N00A C00X 1.347(3) . ?
N00A C00Z 1.352(3) . ?
N00I C01L 1.335(3) . ?
N00I C01M 1.338(3) . ?
C00L C00P 1.514(3) . ?
C00L C00N 1.522(3) . ?
C00L H00A 0.9700 . ?
C00L H00B 0.9700 . ?
C00N C012 1.518(3) . ?
C00N H00C 0.9700 . ?
C00N H00D 0.9700 . ?
C00O C017 1.383(4) . ?
C00O H00O 0.9300 . ?
C00P C00Y 1.383(3) . ?
C00P C00T 1.399(3) . ?
C00T C017 1.402(3) . ?
C00T H00T 0.9300 . ?
C00U C01U 1.508(3) . ?
C00U C01D 1.528(3) . ?
C00U H00E 0.9700 . ?
C00U H00F 0.9700 . ?
C00V C01I 1.489(3) . ?
C00W C014 1.496(3) . ?
C00X C010 1.383(4) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z C01Z 1.373(5) . ?
C00Z H00Z 0.9300 . ?
C010 C01J 1.397(3) . ?
C010 C01D 1.504(3) . ?
C012 H01A 0.9700 . ?
C012 H01B 0.9700 . ?
C014 C01L 1.393(3) . ?
C014 C01H 1.394(2) . ?
C017 H017 0.9300 . ?
C01D H01F 0.9700 . ?
C01D H01G 0.9700 . ?
C01H C01I 1.392(3) . ?
C01H H01K 0.9300 . ?
C01I C01M 1.393(3) . ?
C01J C01Z 1.396(4) . ?
C01J H01L 0.9300 . ?
C01L H01M 0.9300 . ?
C01M H01N 0.9300 . ?
C01U H01W 0.9700 . ?
C01U H01X 0.9700 . ?
C01Z H012 0.9300 . ?
C01C C023 1.364(4) . ?
C01C C027 1.380(4) . ?
C01C H01E 0.9300 . ?
C01P C023 1.359(5) . ?
C01P C02C 1.368(6) . ?
C01P H01Q 0.9300 . ?
C023 H023 0.9300 . ?
C027 C02A 1.386(6) . ?
C027 H027 0.9300 . ?
C02A C02C 1.413(7) . ?
C02A H02E 0.9300 . ?
C02C H02G 0.9300 . ?
F00D B02H 1.352(3) . ?
F00E B02H 1.345(4) . ?
F00F B02H 1.390(5) . ?
F00M B02H 1.342(4) . ?
N00S C021 1.129(4) . ?
C021 C02D 1.457(4) . ?
C02D H02H 0.9600 . ?
C02D H02I 0.9600 . ?
C02D H02J 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00P C00L C00N C012 175.29(16) . . . . ?
C00Y N1 C00O C017 -0.6(4) . . . . ?
Pd01 N1 C00O C017 -179.71(18) . . . . ?
C00N C00L C00P C00Y -138.7(2) . . . . ?
C00N C00L C00P C00T 43.2(3) . . . . ?
C00Y C00P C00T C017 0.0(3) . . . . ?
C00L C00P C00T C017 178.0(2) . . . . ?
C01U O003 C00V O007 1.9(3) . . . . ?
C01U O003 C00V C01I -177.66(18) . . . . ?
C012 O002 C00W O005 -3.9(3) . . . . ?
C012 O002 C00W C014 173.06(18) . . . . ?
C00Z N00A C00X C010 0.8(4) . . . . ?
Pd01 N00A C00X C010 -175.50(18) . . . . ?
C00O N1 C00Y C00P 0.1(4) . . . . ?
Pd01 N1 C00Y C00P 179.27(18) . . . . ?
C00T C00P C00Y N1 0.2(4) . . . . ?
C00L C00P C00Y N1 -178.0(2) . . . . ?
C00X N00A C00Z C01Z -1.3(4) . . . . ?
Pd01 N00A C00Z C01Z 174.9(2) . . . . ?
N00A C00X C010 C01J 1.5(4) . . . . ?
N00A C00X C010 C01D 178.0(2) . . . . ?
C00W O002 C012 C00N 171.33(19) . . . . ?
C00L C00N C012 O002 -69.4(2) . . . . ?
O005 C00W C014 C01L 9.1(3) . . . . ?
O002 C00W C014 C01L -167.86(19) . . . . ?
O005 C00W C014 C01H -173.2(2) . . . . ?
O002 C00W C014 C01H 9.8(3) . . . . ?
N1 C00O C017 C00T 0.7(4) . . . . ?
C00P C00T C017 C00O -0.4(4) . . . . ?
C00X C010 C01D C00U -79.4(3) . . . . ?
C01J C010 C01D C00U 96.9(3) . . . . ?
C01U C00U C01D C010 -179.58(19) . . . . ?
C01L C014 C01H C01I 0.7(3) . . . . ?
C00W C014 C01H C01I -176.92(19) . . . . ?
C014 C01H C01I C01M 0.4(3) . . . . ?
C014 C01H C01I C00V 179.76(19) . . . . ?
O007 C00V C01I C01H 173.5(2) . . . . ?
O003 C00V C01I C01H -7.0(3) . . . . ?
O007 C00V C01I C01M -7.2(3) . . . . ?
O003 C00V C01I C01M 172.3(2) . . . . ?
C00X C010 C01J C01Z -3.1(4) . . . . ?
C01D C010 C01J C01Z -179.5(2) . . . . ?
C01M N00I C01L C014 1.2(4) . . . . ?
C01H C014 C01L N00I -1.6(4) . . . . ?
C00W C014 C01L N00I 176.2(2) . . . . ?
C01L N00I C01M C01I 0.1(4) . . . . ?
C01H C01I C01M N00I -0.9(4) . . . . ?
C00V C01I C01M N00I 179.8(2) . . . . ?
C00V O003 C01U C00U -155.3(2) . . . . ?
C01D C00U C01U O003 -66.5(2) . . . . ?
N00A C00Z C01Z C01J -0.4(4) . . . . ?
C010 C01J C01Z C00Z 2.6(4) . . . . ?
C02C C01P C023 C01C 0.2(4) . . . . ?
C027 C01C C023 C01P -0.2(3) . . . . ?
C023 C01C C027 C02A 0.2(4) . . . . ?
C01C C027 C02A C02C -0.3(4) . . . . ?
C023 C01P C02C C02A -0.4(4) . . . . ?
C027 C02A C02C C01P 0.4(4) . . . . ?
