#------------------------------------------------------------------------------
#$Date: 2017-04-20 01:55:44 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195591 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/59/4125958.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_4125958
loop_
_publ_author_name
'Chen, Cheng-Xia'
'Wei, Zhang-Wen'
'Jiang, Ji-Jun'
'Zheng, Shao-Ping'
'Wang, Hai-Ping'
'Qiu, Qian-Feng'
'Cao, Chen-Chen'
'Fenske, Dieter'
'Su, Cheng-Yong'
_publ_section_title
;
 Dynamic Spacer Installation for Multi-role MOFs: A New Direc-tion toward
 Multifunctional MOFs Achieving Ultrahigh Me-thane Storage Working
 Capacity.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b01320
_journal_year                    2017
_chemical_formula_moiety         'C97 H44 Cl2 F24 N2 O32 Pd Zr6'
_chemical_formula_sum            'C97 H44 Cl2 F24 N2 O32 Pd Zr6'
_chemical_formula_weight         2929.96
_chemical_name_common            LIFM-81
_space_group_crystal_system      tetragonal
_space_group_IT_number           131
_space_group_name_Hall           '-P 4c 2'
_space_group_name_H-M_alt        'P 42/m m c'
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.1172(2)
_cell_length_b                   23.1172(2)
_cell_length_c                   18.7584(2)
_cell_measurement_reflns_used    24978
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.4590
_cell_measurement_theta_min      4.2540
_cell_volume                     10024.58(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54308
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        65.598
_diffrn_reflns_theta_max         65.598
_diffrn_reflns_theta_min         3.824
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.995
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_description       Block
_exptl_crystal_F_000             2864
_refine_diff_density_max         2.419
_refine_diff_density_min         -2.365
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4681
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1404P)²+77.1866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2326
_refine_ls_wR_factor_ref         0.2450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4081
_reflns_number_total             4681
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-81.cif
_cod_data_source_block           LIFM-81
_cod_original_cell_volume        10024.6(2)
_cod_database_code               4125958
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+1/2'
'-x, -y, z'
'y, -x, z+1/2'
'x, -y, -z'
'-x, y, -z'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y, -x, -z-1/2'
'x, y, -z'
'-y, x, -z-1/2'
'-x, y, z'
'x, -y, z'
'-y, -x, z-1/2'
'y, x, 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
Pd1 Pd 0.5938(5) -0.0596(5) 0.5000 0.247(5) Uani 0.25 2 d DS TU P A 1
Zr1 Zr 0.5000 0.10766(4) 0.0000 0.0177(3) Uani 1 4 d S T P . .
Zr2 Zr 0.42444(3) 0.0000 0.09277(3) 0.0235(3) Uani 1 2 d S T P . .
Cl1 Cl 0.6538(8) -0.0973(8) 0.4133(3) 0.39(3) Uani 0.25 1 d D U P A 1
F1 F 0.2743(7) 0.3482(6) 0.1081(8) 0.240(5) Uani 0.734(6) 1 d D . P B 1
F2 F 0.3434(7) 0.3813(5) 0.2043(8) 0.240(5) Uani 0.734(6) 1 d D . P B 1
F3 F 0.3810(7) 0.3490(6) 0.0879(8) 0.240(5) Uani 0.734(6) 1 d D U P B 1
F1A F 0.1972(7) 0.1972(7) 0.2500 0.240(5) Uani 0.533(13) 2 d DS T P B 2
F2A F 0.2534(13) 0.2313(13) 0.3591(10) 0.240(5) Uani 0.266(6) 1 d D . P B 2
F3A F 0.2627(12) 0.1274(9) 0.3182(15) 0.240(5) Uani 0.266(6) 1 d D . P B 2
O1 O 0.3901(2) 0.0834(2) 0.1354(3) 0.0624(16) Uani 1 1 d . . . . .
O2 O 0.4410(2) 0.1565(2) 0.0721(3) 0.0506(13) Uani 1 1 d . . . . .
O3 O 0.4461(6) 0.0000 0.2079(4) 0.083(3) Uani 1 2 d S TU P . .
O4 O 0.3328(3) 0.0000 0.0613(5) 0.0569(19) Uani 1 2 d S TU P . .
O5 O 0.5000 0.0526(3) 0.0908(5) 0.062(3) Uani 1 2 d S T P . .
O6 O 0.4255(4) 0.0538(4) 0.0000 0.068(3) Uani 1 2 d S T P . .
N1 N 0.5437(3) -0.0277(3) 0.4227(5) 0.208(6) Uani 0.25 1 d D U P A 1
C1 C 0.2977(4) 0.2629(5) 0.2215(5) 0.128(6) Uani 1 1 d D . . . .
C2 C 0.3338(4) 0.2782(4) 0.1694(6) 0.127(6) Uani 1 1 d D . . . .
H2 H 0.3347 0.3174 0.1539 0.152 Uiso 0.266(6) 1 calc R U P B 2
C3 C 0.3698(4) 0.2383(4) 0.1374(5) 0.099(4) Uani 1 1 d D . . . .
H3 H 0.3952 0.2504 0.1006 0.119 Uiso 1 1 calc R U . . .
C4 C 0.3694(4) 0.1807(4) 0.1581(5) 0.074(3) Uani 1 1 d . . . . .
C5 C 0.3328(5) 0.1647(6) 0.2123(6) 0.163(9) Uani 1 1 d D . . . .
H5 H 0.3311 0.1257 0.2282 0.196 Uiso 1 1 calc R U . . .
C6 C 0.2989(5) 0.2060(5) 0.2427(6) 0.161(8) Uani 1 1 d D . . . .
H6 H 0.2745 0.1948 0.2810 0.193 Uiso 0.734(6) 1 calc R U P B 1
C7 C 0.4024(4) 0.1369(4) 0.1173(5) 0.058(2) Uani 1 1 d . . . . .
C8 C 0.3352(6) 0.3397(6) 0.1441(7) 0.213(8) Uani 0.734(6) 1 d D U P B 1
C9 C 0.5000 0.0000 0.2332(6) 0.114(4) Uani 1 4 d DS TU P . .
C10 C 0.5000 0.0000 0.3121(4) 0.140(5) Uani 1 4 d DS TU P . .
C11 C 0.5440(3) -0.0278(3) 0.3488(5) 0.175(6) Uani 0.25 1 d D U P A 1
H11 H 0.5741 -0.0467 0.3235 0.210 Uiso 0.25 1 calc R U P A 1
C12 C 0.5000 0.0000 0.4601(3) 0.165(16) Uani 1 4 d DS T P . .
C13 C 0.4557(3) 0.0276(4) 0.4232(5) 0.132(7) Uani 0.25 1 d D U P A 2
H13 H 0.4255 0.0464 0.4486 0.158 Uiso 0.25 1 calc R U P A 2
C14 C 0.3092(5) 0.0000 0.0000 0.077(3) Uani 1 4 d DS TU P . .
C15 C 0.2447(4) 0.0000 0.0000 0.108(4) Uani 1 4 d DS TU P . .
C16 C 0.2149(4) 0.0000 0.0642(2) 0.140(5) Uani 1 2 d DS TU P . .
H16 H 0.2355 0.0000 0.1080 0.168 Uiso 1 2 calc R U P . .
C17 C 0.1547(4) 0.0000 0.0643(2) 0.164(5) Uani 1 2 d DS TU P . .
H17 H 0.1342 0.0000 0.1082 0.197 Uiso 1 2 calc R U P . .
C18 C 0.1246(3) 0.0000 0.0000 0.183(6) Uani 1 4 d DS TU P . .
C19 C 0.06027(19) 0.0000 0.0000 0.199(7) Uani 1 4 d DS TU P D .
C20 C 0.03004(18) 0.05216(16) 0.0000 0.214(8) Uani 1 2 d DS TU P . .
H20 H 0.0506 0.0878 0.0000 0.257 Uiso 0.75 2 calc R U P C 2
C21 C 0.0626(8) 0.1085(6) 0.0000 0.221(12) Uani 0.25 2 d DS TU P D 1
H21A H 0.1043 0.1008 0.0000 0.331 Uiso 0.25 2 calc R U P D 1
H21B H 0.0523 0.1307 -0.0427 0.331 Uiso 0.125 1 calc R U P D 1
H21C H 0.0523 0.1307 0.0427 0.331 Uiso 0.125 1 calc R U P D 1
C8A C 0.2563(6) 0.1900(7) 0.2991(8) 0.213(8) Uani 0.266(6) 1 d D . P B 2
C11A C 0.4555(3) 0.0277(4) 0.3489(5) 0.138(6) Uani 0.25 1 d D U P A 2
H11A H 0.4254 0.0465 0.3235 0.165 Uiso 0.25 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N1 Pd1 N1 93.1(8) 11_556 .
N1 Pd1 Cl1 88.7(5) 11_556 11_556
N1 Pd1 Cl1 178.2(5) . 11_556
N1 Pd1 Cl1 178.2(5) 11_556 .
N1 Pd1 Cl1 88.7(5) . .
Cl1 Pd1 Cl1 89.6(6) 11_556 .
N1 Pd1 Pd1 68.4(3) 11_556 5_556
N1 Pd1 Pd1 68.4(3) . 5_556
Cl1 Pd1 Pd1 112.2(3) 11_556 5_556
Cl1 Pd1 Pd1 112.2(3) . 5_556
O6 Zr1 O6 108.2(6) . 13_655
O6 Zr1 O5 69.5(2) . 11
O6 Zr1 O5 69.5(2) 13_655 11
O6 Zr1 O5 69.5(2) . .
O6 Zr1 O5 69.5(2) 13_655 .
O5 Zr1 O5 106.5(5) 11 .
O6 Zr1 O2 142.45(14) . 13_655
O6 Zr1 O2 78.6(3) 13_655 13_655
O5 Zr1 O2 142.18(14) 11 13_655
O5 Zr1 O2 79.5(3) . 13_655
O6 Zr1 O2 78.6(3) . 11
O6 Zr1 O2 142.45(14) 13_655 11
O5 Zr1 O2 79.5(3) 11 11
O5 Zr1 O2 142.18(14) . 11
O2 Zr1 O2 119.0(3) 13_655 11
O6 Zr1 O2 142.45(14) . 6_655
O6 Zr1 O2 78.6(3) 13_655 6_655
O5 Zr1 O2 79.5(3) 11 6_655
O5 Zr1 O2 142.18(14) . 6_655
O2 Zr1 O2 74.8(3) 13_655 6_655
O2 Zr1 O2 75.4(3) 11 6_655
O6 Zr1 O2 78.6(3) . .
O6 Zr1 O2 142.45(14) 13_655 .
O5 Zr1 O2 142.18(14) 11 .
O5 Zr1 O2 79.5(3) . .
O2 Zr1 O2 75.4(3) 13_655 .
O2 Zr1 O2 74.8(3) 11 .
O2 Zr1 O2 119.0(3) 6_655 .
O6 Zr1 Zr2 34.88(14) . 11
O6 Zr1 Zr2 89.3(3) 13_655 11
O5 Zr1 Zr2 34.60(13) 11 11
O5 Zr1 Zr2 88.4(2) . 11
O2 Zr1 Zr2 165.21(15) 13_655 11
O2 Zr1 Zr2 75.75(15) 11 11
O2 Zr1 Zr2 111.32(14) 6_655 11
O2 Zr1 Zr2 110.92(14) . 11
O6 Zr1 Zr2 89.3(3) . 9_655
O6 Zr1 Zr2 34.88(14) 13_655 9_655
O5 Zr1 Zr2 34.60(13) 11 9_655
O5 Zr1 Zr2 88.4(2) . 9_655
O2 Zr1 Zr2 110.92(14) 13_655 9_655
O2 Zr1 Zr2 111.32(14) 11 9_655
O2 Zr1 Zr2 75.75(15) 6_655 9_655
O2 Zr1 Zr2 165.21(15) . 9_655
Zr2 Zr1 Zr2 59.81(2) 11 9_655
O6 Zr1 Zr2 89.3(3) . 3_655
O6 Zr1 Zr2 34.88(14) 13_655 3_655
O5 Zr1 Zr2 88.4(2) 11 3_655
O5 Zr1 Zr2 34.60(13) . 3_655
O2 Zr1 Zr2 75.75(15) 13_655 3_655
O2 Zr1 Zr2 165.21(15) 11 3_655
O2 Zr1 Zr2 110.92(14) 6_655 3_655
O2 Zr1 Zr2 111.33(14) . 3_655
Zr2 Zr1 Zr2 89.47(2) 11 3_655
Zr2 Zr1 Zr2 59.57(2) 9_655 3_655
O6 Zr1 Zr2 34.88(14) . .
O6 Zr1 Zr2 89.3(3) 13_655 .
O5 Zr1 Zr2 88.4(2) 11 .
O5 Zr1 Zr2 34.60(13) . .
O2 Zr1 Zr2 111.33(14) 13_655 .
O2 Zr1 Zr2 110.91(14) 11 .
O2 Zr1 Zr2 165.21(15) 6_655 .
O2 Zr1 Zr2 75.75(15) . .
Zr2 Zr1 Zr2 59.57(2) 11 .
Zr2 Zr1 Zr2 89.47(2) 9_655 .
Zr2 Zr1 Zr2 59.81(2) 3_655 .
O5 Zr2 O5 69.7(3) . 3_655
O5 Zr2 O6 108.0(4) . 5
O5 Zr2 O6 69.2(3) 3_655 5
O5 Zr2 O6 69.2(3) . .
O5 Zr2 O6 108.0(4) 3_655 .
O6 Zr2 O6 71.1(4) 5 .
O5 Zr2 O4 141.78(17) . .
O5 Zr2 O4 141.78(17) 3_655 .
O6 Zr2 O4 78.0(3) 5 .
O6 Zr2 O4 78.0(3) . .
O5 Zr2 O3 80.3(4) . .
O5 Zr2 O3 80.3(4) 3_655 .
O6 Zr2 O3 142.18(18) 5 .
O6 Zr2 O3 142.18(18) . .
O4 Zr2 O3 118.6(4) . .
O5 Zr2 O1 78.7(3) . .
O5 Zr2 O1 142.3(2) 3_655 .
O6 Zr2 O1 142.9(2) 5 .
O6 Zr2 O1 78.1(3) . .
O4 Zr2 O1 75.74(19) . .
O3 Zr2 O1 74.4(2) . .
O5 Zr2 O1 142.3(2) . 14
O5 Zr2 O1 78.7(3) 3_655 14
O6 Zr2 O1 78.1(3) 5 14
O6 Zr2 O1 142.9(2) . 14
O4 Zr2 O1 75.74(19) . 14
O3 Zr2 O1 74.4(2) . 14
O1 Zr2 O1 119.4(3) . 14
O5 Zr2 Zr2 89.0(3) . 11
O5 Zr2 Zr2 89.0(3) 3_655 11
O6 Zr2 Zr2 35.54(19) 5 11
O6 Zr2 Zr2 35.54(19) . 11
O4 Zr2 Zr2 74.4(2) . 11
O3 Zr2 Zr2 166.9(3) . 11
O1 Zr2 Zr2 110.97(17) . 11
O1 Zr2 Zr2 110.97(17) 14 11
O5 Zr2 Zr2 34.86(17) . 3_655
O5 Zr2 Zr2 34.86(17) 3_655 3_655
O6 Zr2 Zr2 89.3(2) 5 3_655
O6 Zr2 Zr2 89.3(2) . 3_655
O4 Zr2 Zr2 164.4(2) . 3_655
O3 Zr2 Zr2 76.9(3) . 3_655
O1 Zr2 Zr2 110.82(16) . 3_655
O1 Zr2 Zr2 110.82(16) 14 3_655
Zr2 Zr2 Zr2 90.0 11 3_655
O5 Zr2 Zr1 89.3(2) . 9_655
O5 Zr2 Zr1 34.5(2) 3_655 9_655
O6 Zr2 Zr1 34.62(19) 5 9_655
O6 Zr2 Zr1 90.2(2) . 9_655
O4 Zr2 Zr1 110.30(14) . 9_655
O3 Zr2 Zr1 111.8(2) . 9_655
O1 Zr2 Zr1 165.55(16) . 9_655
O1 Zr2 Zr1 75.02(15) 14 9_655
Zr2 Zr2 Zr1 60.213(11) 11 9_655
Zr2 Zr2 Zr1 60.095(11) 3_655 9_655
O5 Zr2 Zr1 34.5(2) . .
O5 Zr2 Zr1 89.3(2) 3_655 .
O6 Zr2 Zr1 90.2(2) 5 .
O6 Zr2 Zr1 34.62(19) . .
O4 Zr2 Zr1 110.30(14) . .
O3 Zr2 Zr1 111.8(2) . .
O1 Zr2 Zr1 75.02(15) . .
O1 Zr2 Zr1 165.56(15) 14 .
Zr2 Zr2 Zr1 60.214(11) 11 .
Zr2 Zr2 Zr1 60.095(11) 3_655 .
Zr1 Zr2 Zr1 90.53(2) 9_655 .
C8A F1A C8A 118.4(16) 7 .
C7 O1 Zr2 130.1(5) . .
C7 O2 Zr1 129.3(5) . .
C9 O3 Zr2 123.9(8) . .
C14 O4 Zr2 130.9(6) . .
Zr1 O5 Zr2 110.9(3) . 3_655
Zr1 O5 Zr2 110.9(3) . .
Zr2 O5 Zr2 110.3(3) 3_655 .
Zr1 O6 Zr2 110.5(3) . .
Zr1 O6 Zr2 110.5(3) . 11
Zr2 O6 Zr2 108.9(4) . 11
C12 N1 C11 120.7(5) . .
C12 N1 Pd1 103.0(6) . .
C11 N1 Pd1 136.2(6) . .
C2 C1 C6 116.9(10) . .
C2 C1 C1 133.5(8) . 7
C6 C1 C1 107.8(8) . 7
C1 C2 C3 121.2(10) . .
C1 C2 C8 119.8(9) . .
C3 C2 C8 119.0(10) . .
C2 C3 C4 121.2(10) . .
C5 C4 C3 118.0(9) . .
C5 C4 C7 121.0(9) . .
C3 C4 C7 120.6(9) . .
C6 C5 C4 118.4(12) . .
C5 C6 C1 124.3(11) . .
C5 C6 C8A 120.2(11) . .
C1 C6 C8A 115.3(9) . .
O1 C7 O2 129.8(7) . .
O1 C7 C4 113.5(7) . .
O2 C7 C4 116.6(7) . .
F2 C8 C2 112.0(9) . .
F2 C8 F3 110.2(10) . .
C2 C8 F3 111.9(10) . .
F2 C8 F1 110.9(10) . .
C2 C8 F1 103.6(8) . .
F3 C8 F1 108.0(10) . .
O3 C9 O3 138.3(12) . 3_655
O3 C9 C10 110.9(6) . .
O3 C9 C10 110.9(6) 3_655 .
C11 C10 C11 94.4(6) 3_655 14
C11 C10 C11 120.4(7) 3_655 .
C11 C10 C11 55.2(5) 14 .
C11 C10 C11 55.2(5) 3_655 13_655
C11 C10 C11 120.4(7) 14 13_655
C11 C10 C11 94.4(6) . 13_655
C11A C10 C11A 54.7(7) 13_655 3_655
C11A C10 C11A 120.6(7) 13_655 14
C11A C10 C11A 95.0(7) 3_655 14
C11A C10 C11A 95.0(7) 13_655 .
C11A C10 C11A 120.6(7) 3_655 .
C11A C10 C11A 54.7(7) 14 .
C11 C10 C9 119.8(3) 3_655 .
C11 C10 C9 119.8(3) 14 .
C11 C10 C9 119.8(3) . .
C11 C10 C9 119.8(3) 13_655 .
C11A C10 C9 119.7(3) 13_655 .
C11A C10 C9 119.7(3) 3_655 .
C11A C10 C9 119.7(3) 14 .
C11A C10 C9 119.7(3) . .
C10 C11 N1 119.5(5) . .
C10 C11 N1 92.7(5) . 14
N1 C11 N1 42.7(4) . 14
N1 C12 N1 55.1(5) 14 .
N1 C12 N1 119.2(6) 14 13_655
N1 C12 N1 93.4(6) . 13_655
N1 C12 N1 93.4(6) 14 3_655
N1 C12 N1 119.2(6) . 3_655
N1 C12 N1 55.1(5) 13_655 3_655
C13 C12 C13 54.6(8) 13_655 3_655
C13 C12 C13 120.3(7) 13_655 14
C13 C12 C13 94.9(8) 3_655 14
C13 C12 C13 94.9(8) 13_655 .
C13 C12 C13 120.3(7) 3_655 .
C13 C12 C13 54.6(8) 14 .
N1 C12 C12 120.4(3) 14 5_556
N1 C12 C12 120.4(3) . 5_556
N1 C12 C12 120.4(3) 13_655 5_556
N1 C12 C12 120.4(3) 3_655 5_556
C13 C12 C12 119.8(3) 13_655 5_556
C13 C12 C12 119.8(3) 3_655 5_556
C13 C12 C12 119.8(3) 14 5_556
C13 C12 C12 119.8(3) . 5_556
C12 C13 C11A 120.0(5) . .
O4 C14 O4 129.3(10) 11 .
O4 C14 C15 115.4(5) 11 .
O4 C14 C15 115.4(5) . .
C16 C15 C16 120.4(6) 5 .
C16 C15 C14 119.8(3) 5 .
C16 C15 C14 119.8(3) . .
C15 C16 C17 119.8(5) . .
C16 C17 C18 119.9(4) . .
C17 C18 C17 120.0(6) . 5
C17 C18 C19 120.0(3) . .
C17 C18 C19 120.0(3) 5 .
C20 C19 C20 119.8(5) 5 .
C20 C19 C18 120.1(2) 5 .
C20 C19 C18 120.1(2) . .
C20 C20 C19 120.1(2) 6 .
C20 C20 C21 120.0(9) 6 .
C19 C20 C21 119.9(9) . .
F2A C8A C6 114.2(12) . .
F2A C8A F3A 116.5(12) . .
C6 C8A F3A 110.0(12) . .
F2A C8A F1A 108.9(11) . .
C6 C8A F1A 97.2(9) . .
F3A C8A F1A 108.2(12) . .
C13 C11A C10 119.6(5) . .
C13 C11A C13 42.4(6) . 14
C10 C11A C13 93.1(5) . 14
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 1.998(8) 11_556
Pd1 N1 1.998(8) .
Pd1 Cl1 2.309(10) 11_556
Pd1 Cl1 2.309(10) .
Pd1 Pd1 2.75(3) 5_556
Zr1 O6 2.125(7) .
Zr1 O6 2.125(7) 13_655
Zr1 O5 2.126(7) 11
Zr1 O5 2.126(7) .
Zr1 O2 2.228(5) 13_655
Zr1 O2 2.228(5) 11
Zr1 O2 2.228(5) 6_655
Zr1 O2 2.228(5) .
Zr1 Zr2 3.5032(7) 11
Zr1 Zr2 3.5032(7) 9_655
Zr1 Zr2 3.5032(7) 3_655
Zr1 Zr2 3.5032(7) .
Zr2 O5 2.129(4) .
Zr2 O5 2.129(4) 3_655
Zr2 O6 2.139(5) 5
Zr2 O6 2.139(5) .
Zr2 O4 2.200(7) .
Zr2 O3 2.217(8) .
Zr2 O1 2.233(5) .
Zr2 O1 2.233(5) 14
Zr2 Zr2 3.4806(13) 11
Zr2 Zr2 3.4932(13) 3_655
Zr2 Zr1 3.5032(7) 9_655
F1 C8 1.574(14) .
F2 C8 1.496(14) .
F3 C8 1.510(14) .
F1A C8A 1.655(14) 7
F1A C8A 1.655(14) .
F2A C8A 1.477(15) .
F3A C8A 1.500(16) .
O1 C7 1.313(10) .
O2 C7 1.313(10) .
O3 C9 1.333(13) .
O4 C14 1.272(9) .
O5 Zr2 2.129(4) 3_655
O6 Zr2 2.139(5) 11
N1 C12 1.386(8) .
N1 C11 1.387(8) .
C1 C2 1.333(14) .
C1 C6 1.375(15) .
C1 C1 1.559(19) 7
C2 C3 1.381(13) .
C2 C8 1.497(9) .
C3 C4 1.386(14) .
C4 C5 1.374(14) .
C4 C7 1.480(11) .
C5 C6 1.361(14) .
C6 C8A 1.493(10) .
C9 O3 1.333(13) 3_655
C9 C10 1.479(10) .
C10 C11 1.386(8) 3_655
C10 C11 1.386(8) 14
C10 C11 1.386(8) .
C10 C11 1.386(8) 13_655
C10 C11A 1.394(8) 13_655
C10 C11A 1.394(8) 3_655
C10 C11A 1.394(8) 14
C10 C11A 1.394(8) .
C11 N1 1.889(9) 14
C12 N1 1.386(8) 14
C12 N1 1.386(8) 13_655
C12 N1 1.386(8) 3_655
C12 C13 1.392(8) 13_655
C12 C13 1.392(8) 3_655
C12 C13 1.392(8) 14
C12 C13 1.392(8) .
C12 C12 1.497(10) 5_556
C13 C11A 1.394(8) .
C14 O4 1.272(9) 11
C14 C15 1.491(9) .
C15 C16 1.388(6) 5
C15 C16 1.388(6) .
C16 C17 1.392(7) .
C17 C18 1.393(6) .
C18 C17 1.393(6) 5
C18 C19 1.486(8) .
C19 C20 1.394(5) 5
C19 C20 1.394(5) .
C20 C20 1.389(8) 6
C20 C21 1.504(10) .
C11A C13 1.891(11) 14
