#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:34:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180227 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/13/7111355.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111355
loop_
_publ_author_name
'Hori, Akiko'
'Yamashita, Ken-ichi'
'Kusukawa, Takahiro'
'Akasaka, Akihiko'
'Biradha, Kumar'
'Fujita, Makoto'
_publ_section_title
;
 A circular tris[2]catenane from molecular ?figure-of-eight?Electronic
 supplementary information (ESI) available: physical properties of 1 and
 CSI-MS data for 1, (1)2, and (1)3. See
 http://www.rsc.org/suppdata/cc/b4/b407108e/
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1798
_journal_page_last               1799
_journal_paper_doi               10.1039/b407108e
_journal_year                    2004
_chemical_formula_sum            'C100 H88 F16 N6 O10 Pd'
_chemical_formula_weight         1944.16
_chemical_name_common            'Pd(ii) complex.ether'
_chemical_name_systematic
;
?
;
_chemical_temperature_decomposition 473
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.052(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.485(3)
_cell_length_b                   9.562(2)
_cell_length_c                   30.234(6)
_cell_measurement_reflns_used    4040
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     4342.7(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT & SADABS'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_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  0.1075
_diffrn_reflns_av_sigmaI/netI    0.1544
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            27666
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.9543
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.421
_refine_diff_density_min         -2.312
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10386
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1821
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.1526P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2700
_reflns_number_gt                5118
_reflns_number_total             10386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407108esup1.cif
_cod_data_source_block           nk062p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '473
dec.'. The value '473 dec.' was changed to
'473'.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7111355
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd 1.0000 0.5000 0.5000 0.0270(2) Uani 1 2 d S
F22 F 1.2921(3) 0.3205(7) 0.35619(14) 0.0896(19) Uani 1 1 d .
F23 F 1.2780(4) 0.3965(6) 0.27049(16) 0.0848(18) Uani 1 1 d .
F25 F 1.0563(3) 0.0597(4) 0.22142(13) 0.0461(10) Uani 1 1 d .
F26 F 1.0669(3) -0.0109(5) 0.30739(14) 0.0544(11) Uani 1 1 d .
F62 F 0.7349(3) 0.3166(5) 0.21951(13) 0.0565(12) Uani 1 1 d .
F63 F 0.7228(3) 0.3245(5) 0.30569(13) 0.0598(13) Uani 1 1 d .
F65 F 0.5808(3) 0.7593(4) 0.27858(12) 0.0495(11) Uani 1 1 d .
F66 F 0.5883(3) 0.7483(4) 0.19210(13) 0.0553(12) Uani 1 1 d .
N11 N 1.0581(3) 0.3777(5) 0.46151(15) 0.0272(11) Uani 1 1 d .
C11 C 1.0829(4) 0.2467(7) 0.4740(2) 0.0330(15) Uani 1 1 d .
H11A H 1.0715 0.2114 0.5014 0.040 Uiso 1 1 calc R
C12 C 1.1233(4) 0.1624(7) 0.4494(2) 0.0347(15) Uani 1 1 d .
H12A H 1.1408 0.0708 0.4601 0.042 Uiso 1 1 calc R
C13 C 1.1395(4) 0.2068(7) 0.40923(19) 0.0336(15) Uani 1 1 d .
C14 C 1.1126(4) 0.3419(8) 0.3955(2) 0.0402(17) Uani 1 1 d .
H14A H 1.1223 0.3779 0.3678 0.048 Uiso 1 1 calc R
C15 C 1.0725(4) 0.4223(8) 0.4218(2) 0.0384(16) Uani 1 1 d .
H15A H 1.0538 0.5139 0.4116 0.046 Uiso 1 1 calc R
C16 C 1.1878(5) 0.1113(9) 0.3839(2) 0.0476(19) Uani 1 1 d .
H16A H 1.1642 0.0153 0.3847 0.057 Uiso 1 1 calc R
H16B H 1.2516 0.1095 0.4001 0.057 Uiso 1 1 calc R
C21 C 1.1802(4) 0.1521(8) 0.3345(2) 0.0365(16) Uani 1 1 d .
C22 C 1.2333(5) 0.2536(9) 0.3231(2) 0.048(2) Uani 1 1 d .
C23 C 1.2264(5) 0.2940(9) 0.2790(2) 0.0471(19) Uani 1 1 d .
C24 C 1.1666(4) 0.2312(7) 0.24257(19) 0.0316(14) Uani 1 1 d .
C25 C 1.1147(4) 0.1272(7) 0.2545(2) 0.0332(15) Uani 1 1 d .
C26 C 1.1203(4) 0.0886(7) 0.2991(2) 0.0350(15) Uani 1 1 d .
C31 C 1.1610(4) 0.2709(7) 0.19498(19) 0.0312(14) Uani 1 1 d .
C32 C 1.0894(4) 0.3501(7) 0.1715(2) 0.0313(14) Uani 1 1 d .
H32A H 1.0450 0.3785 0.1865 0.038 Uiso 1 1 calc R
C33 C 1.0818(4) 0.3886(7) 0.1264(2) 0.0320(14) Uani 1 1 d .
C34 C 1.1479(4) 0.3483(8) 0.1058(2) 0.0383(16) Uani 1 1 d .
H34A H 1.1440 0.3740 0.0751 0.046 Uiso 1 1 calc R
C35 C 1.2196(5) 0.2715(8) 0.1292(2) 0.0439(18) Uani 1 1 d .
H35A H 1.2651 0.2460 0.1146 0.053 Uiso 1 1 calc R
C36 C 1.2259(4) 0.2309(8) 0.1739(2) 0.0392(16) Uani 1 1 d .
H36A H 1.2748 0.1759 0.1898 0.047 Uiso 1 1 calc R
C41 C 1.0051(4) 0.4734(7) 0.10130(19) 0.0329(15) Uani 1 1 d .
C42 C 0.9220(4) 0.4664(7) 0.1123(2) 0.0322(15) Uani 1 1 d .
H42A H 0.9157 0.4095 0.1371 0.039 Uiso 1 1 calc R
C43 C 0.8495(4) 0.5401(7) 0.0881(2) 0.0343(15) Uani 1 1 d .
C44 C 0.8586(5) 0.6214(7) 0.0508(2) 0.0385(16) Uani 1 1 d .
H44A H 0.8083 0.6682 0.0326 0.046 Uiso 1 1 calc R
C45 C 0.9392(5) 0.6333(8) 0.0406(2) 0.0421(17) Uani 1 1 d .
H45A H 0.9454 0.6923 0.0162 0.050 Uiso 1 1 calc R
C46 C 1.0122(5) 0.5605(8) 0.0653(2) 0.0432(17) Uani 1 1 d .
H46A H 1.0680 0.5699 0.0577 0.052 Uiso 1 1 calc R
C51 C 0.7614(4) 0.5310(7) 0.0996(2) 0.0350(16) Uani 1 1 d .
C52 C 0.7544(4) 0.5302(7) 0.14497(19) 0.0329(16) Uani 1 1 d .
H52A H 0.8068 0.5320 0.1691 0.040 Uiso 1 1 calc R
C53 C 0.6719(4) 0.5269(6) 0.15485(19) 0.0301(15) Uani 1 1 d .
C55 C 0.6021(4) 0.5199(8) 0.0753(2) 0.0413(17) Uani 1 1 d .
H55A H 0.5498 0.5147 0.0512 0.050 Uiso 1 1 calc R
C54 C 0.5954(4) 0.5212(7) 0.1201(2) 0.0368(16) Uani 1 1 d .
H54A H 0.5386 0.5182 0.1269 0.044 Uiso 1 1 calc R
C56 C 0.6835(5) 0.5259(8) 0.0656(2) 0.0426(18) Uani 1 1 d .
H56A H 0.6869 0.5267 0.0346 0.051 Uiso 1 1 calc R
C61 C 0.6640(4) 0.5329(6) 0.20331(19) 0.0287(14) Uani 1 1 d .
C62 C 0.6973(4) 0.4287(7) 0.2337(2) 0.0344(15) Uani 1 1 d .
C63 C 0.6913(4) 0.4338(7) 0.2788(2) 0.0350(15) Uani 1 1 d .
C64 C 0.6537(4) 0.5430(7) 0.2952(2) 0.0327(15) Uani 1 1 d .
C65 C 0.6188(4) 0.6471(7) 0.26505(19) 0.0291(13) Uani 1 1 d .
C66 C 0.6233(4) 0.6405(7) 0.2197(2) 0.0337(15) Uani 1 1 d .
N71 N 0.8890(3) 0.5130(5) 0.44769(15) 0.0279(11) Uani 1 1 d .
C71 C 0.8768(4) 0.6218(7) 0.41805(18) 0.0301(14) Uani 1 1 d .
H71A H 0.9220 0.6906 0.4206 0.036 Uiso 1 1 calc R
C72 C 0.7991(4) 0.6332(8) 0.3842(2) 0.0367(16) Uani 1 1 d .
H72A H 0.7911 0.7105 0.3638 0.044 Uiso 1 1 calc R
C73 C 0.7328(4) 0.5331(7) 0.37950(19) 0.0297(15) Uani 1 1 d .
C74 C 0.7480(4) 0.4230(8) 0.4096(2) 0.0368(16) Uani 1 1 d .
H74A H 0.7045 0.3516 0.4072 0.044 Uiso 1 1 calc R
C75 C 0.8264(4) 0.4155(7) 0.4434(2) 0.0338(15) Uani 1 1 d .
H75A H 0.8356 0.3387 0.4639 0.041 Uiso 1 1 calc R
C76 C 0.6461(4) 0.5470(8) 0.3446(2) 0.0389(17) Uani 1 1 d .
H76A H 0.6179 0.6364 0.3498 0.047 Uiso 1 1 calc R
H76B H 0.6062 0.4704 0.3492 0.047 Uiso 1 1 calc R
N1A N 0.6092(4) -0.2871(6) -0.05513(17) 0.0354(13) Uani 1 1 d .
O1A O 0.6886(3) -0.3187(8) -0.04144(18) 0.0694(18) Uani 1 1 d .
O2A O 0.5760(3) -0.2697(7) -0.09623(15) 0.0591(15) Uani 1 1 d .
O3A O 0.5627(3) -0.2771(6) -0.02733(15) 0.0511(14) Uani 1 1 d .
O100 O 0.1024(4) 0.8842(7) 0.0321(2) 0.0671(16) Uani 1 1 d .
C101 C 0.1010(7) 1.0038(10) 0.0585(3) 0.066(2) Uani 1 1 d .
H10A H 0.0851 1.0861 0.0383 0.080 Uiso 1 1 calc R
H10B H 0.1610 1.0199 0.0785 0.080 Uiso 1 1 calc R
C102 C 0.0349(7) 0.9884(11) 0.0872(3) 0.083(3) Uani 1 1 d .
H10C H 0.0346 1.0738 0.1051 0.124 Uiso 1 1 calc R
H10D H 0.0517 0.9086 0.1079 0.124 Uiso 1 1 calc R
H10E H -0.0245 0.9727 0.0675 0.124 Uiso 1 1 calc R
C103 C 0.1671(6) 0.8910(10) 0.0067(3) 0.064(2) Uani 1 1 d .
H10F H 0.2272 0.8965 0.0276 0.076 Uiso 1 1 calc R
H10G H 0.1578 0.9759 -0.0126 0.076 Uiso 1 1 calc R
C104 C 0.1610(7) 0.7667(12) -0.0220(3) 0.086(3) Uani 1 1 d .
H10H H 0.2059 0.7719 -0.0399 0.129 Uiso 1 1 calc R
H10I H 0.1016 0.7618 -0.0427 0.129 Uiso 1 1 calc R
H10J H 0.1714 0.6830 -0.0028 0.129 Uiso 1 1 calc R
O200 O 1.0014(5) 0.5672(8) 0.2505(4) 0.119(3) Uani 1 1 d DU
C201 C 1.0403(15) 0.5220(17) 0.2870(7) 0.184(7) Uani 1 1 d DU
H20A H 1.0984 0.5668 0.3004 0.221 Uiso 1 1 calc R
H20B H 1.0437 0.4187 0.2890 0.221 Uiso 1 1 calc R
C202 C 0.9488(7) 0.5967(10) 0.3035(3) 0.146(5) Uani 1 1 d DU
H20C H 0.9578 0.5888 0.3366 0.219 Uiso 1 1 calc R
H20D H 0.8942 0.5473 0.2884 0.219 Uiso 1 1 calc R
H20E H 0.9435 0.6956 0.2947 0.219 Uiso 1 1 calc R
C203 C 1.0233(7) 0.6995(10) 0.2353(3) 0.105(4) Uani 1 1 d RDU
H20F H 1.0816 0.7237 0.2557 0.126 Uiso 1 1 calc R
H20J H 0.9798 0.7653 0.2430 0.126 Uiso 1 1 calc R
C204 C 1.0309(11) 0.7454(17) 0.1843(5) 0.154(6) Uani 1 1 d DU
H20G H 1.0421 0.8462 0.1837 0.231 Uiso 1 1 calc R
H20H H 0.9752 0.7230 0.1621 0.231 Uiso 1 1 calc R
H20I H 1.0801 0.6946 0.1764 0.231 Uiso 1 1 calc R
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'
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'
F F 0.0171 0.0103 '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_1
_geom_angle_site_symmetry_3
N11 Pd1 N11 180.00(18) 3_766 .
N11 Pd1 N71 90.11(18) 3_766 .
N11 Pd1 N71 89.89(18) . .
N11 Pd1 N71 89.89(18) 3_766 3_766
N11 Pd1 N71 90.11(18) . 3_766
N71 Pd1 N71 180.0(2) . 3_766
C11 N11 C15 116.8(6) . .
C11 N11 Pd1 121.3(4) . .
C15 N11 Pd1 121.9(5) . .
N11 C11 C12 122.9(6) . .
C11 C12 C13 120.9(6) . .
C12 C13 C14 116.7(6) . .
C12 C13 C16 119.0(6) . .
C14 C13 C16 124.2(6) . .
C15 C14 C13 119.8(6) . .
N11 C15 C14 122.8(6) . .
C13 C16 C21 114.5(6) . .
C22 C21 C26 116.8(6) . .
C22 C21 C16 121.4(6) . .
C26 C21 C16 121.8(7) . .
F22 C22 C21 119.5(6) . .
F22 C22 C23 118.1(7) . .
C21 C22 C23 122.4(6) . .
F23 C23 C22 119.2(6) . .
F23 C23 C24 118.8(6) . .
C22 C23 C24 122.0(6) . .
C25 C24 C23 114.9(5) . .
C25 C24 C31 122.9(5) . .
C23 C24 C31 122.2(6) . .
F25 C25 C26 118.2(6) . .
F25 C25 C24 118.7(5) . .
C26 C25 C24 123.1(6) . .
F26 C26 C21 120.4(6) . .
F26 C26 C25 118.8(6) . .
C21 C26 C25 120.8(6) . .
C36 C31 C32 120.1(6) . .
C36 C31 C24 120.5(6) . .
C32 C31 C24 119.4(6) . .
C31 C32 C33 120.9(6) . .
C34 C33 C32 118.3(6) . .
C34 C33 C41 120.8(5) . .
C32 C33 C41 120.9(6) . .
C35 C34 C33 121.0(6) . .
C34 C35 C36 120.5(6) . .
C31 C36 C35 119.3(6) . .
C46 C41 C42 117.6(6) . .
C46 C41 C33 121.3(6) . .
C42 C41 C33 121.1(5) . .
C43 C42 C41 121.6(6) . .
C42 C43 C44 118.9(6) . .
C42 C43 C51 121.3(6) . .
C44 C43 C51 119.7(6) . .
C45 C44 C43 120.3(6) . .
C44 C45 C46 120.6(6) . .
C45 C46 C41 120.9(7) . .
C56 C51 C52 117.9(6) . .
C56 C51 C43 120.7(6) . .
C52 C51 C43 121.4(5) . .
C53 C52 C51 120.5(5) . .
C54 C53 C52 120.3(6) . .
C54 C53 C61 119.1(6) . .
C52 C53 C61 120.6(5) . .
C56 C55 C54 120.2(6) . .
C53 C54 C55 119.4(6) . .
C55 C56 C51 121.7(6) . .
C66 C61 C62 116.0(6) . .
C66 C61 C53 122.7(5) . .
C62 C61 C53 121.3(6) . .
F62 C62 C61 119.4(6) . .
F62 C62 C63 118.7(6) . .
C61 C62 C63 121.8(6) . .
F63 C63 C64 120.4(6) . .
F63 C63 C62 117.8(6) . .
C64 C63 C62 121.8(6) . .
C63 C64 C65 117.0(6) . .
C63 C64 C76 121.5(6) . .
C65 C64 C76 121.4(6) . .
F65 C65 C64 120.8(5) . .
F65 C65 C66 118.0(5) . .
C64 C65 C66 121.1(6) . .
F66 C66 C61 120.1(5) . .
F66 C66 C65 117.7(6) . .
C61 C66 C65 122.2(6) . .
C75 N71 C71 119.5(5) . .
C75 N71 Pd1 119.4(4) . .
C71 N71 Pd1 121.0(4) . .
N71 C71 C72 120.4(6) . .
C71 C72 C73 120.7(6) . .
C74 C73 C72 117.3(5) . .
C74 C73 C76 121.0(6) . .
C72 C73 C76 121.7(6) . .
C73 C74 C75 120.4(6) . .
N71 C75 C74 121.6(6) . .
C73 C76 C64 114.7(5) . .
O2A N1A O1A 120.5(6) . .
O2A N1A O3A 120.3(6) . .
O1A N1A O3A 119.2(5) . .
C101 O100 C103 112.7(7) . .
O100 C101 C102 110.9(8) . .
O100 C103 C104 109.6(8) . .
C201 O200 C203 120.9(12) . .
O200 C201 C202 81.8(13) . .
O200 C203 C204 128.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N11 2.009(5) 3_766
Pd1 N11 2.009(5) .
Pd1 N71 2.038(5) .
Pd1 N71 2.038(5) 3_766
F22 C22 1.339(7) .
F23 C23 1.329(8) .
F25 C25 1.340(7) .
F26 C26 1.324(8) .
F62 C62 1.338(8) .
F63 C63 1.342(7) .
F65 C65 1.335(7) .
F66 C66 1.355(7) .
N11 C11 1.338(8) .
N11 C15 1.343(8) .
C11 C12 1.351(9) .
C12 C13 1.365(8) .
C13 C14 1.389(10) .
C13 C16 1.503(9) .
C14 C15 1.360(9) .
C16 C21 1.521(9) .
C21 C22 1.368(10) .
C21 C26 1.375(9) .
C22 C23 1.369(9) .
C23 C24 1.391(8) .
C24 C25 1.381(9) .
C24 C31 1.470(8) .
C25 C26 1.381(8) .
C31 C36 1.368(9) .
C31 C32 1.387(8) .
C32 C33 1.390(8) .
C33 C34 1.376(9) .
C33 C41 1.485(9) .
C34 C35 1.374(10) .
C35 C36 1.388(9) .
C41 C46 1.396(9) .
C41 C42 1.407(9) .
C42 C43 1.376(9) .
C43 C44 1.405(9) .
C43 C51 1.491(10) .
C44 C45 1.362(10) .
C45 C46 1.383(10) .
C51 C56 1.383(8) .
C51 C52 1.402(8) .
C52 C53 1.382(9) .
C53 C54 1.380(8) .
C53 C61 1.500(8) .
C55 C56 1.363(10) .
C55 C54 1.386(9) .
C61 C66 1.361(9) .
C61 C62 1.368(9) .
C62 C63 1.390(9) .
C63 C64 1.348(9) .
C64 C65 1.369(8) .
C64 C76 1.525(8) .
C65 C66 1.390(8) .
N71 C75 1.328(8) .
N71 C71 1.356(8) .
C71 C72 1.382(8) .
C72 C73 1.385(9) .
C73 C74 1.373(9) .
C73 C76 1.500(8) .
C74 C75 1.385(8) .
N1A O2A 1.236(6) .
N1A O1A 1.236(7) .
N1A O3A 1.236(7) .
O100 C101 1.399(10) .
O100 C103 1.404(10) .
C101 C102 1.501(13) .
C103 C104 1.461(13) .
O200 C201 1.202(16) .
O200 C203 1.415(12) .
C201 C202 1.763(18) .
C203 C204 1.636(15) .
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
N11 Pd1 N11 C11 83(100) 3_766
N71 Pd1 N11 C11 -118.5(5) .
N71 Pd1 N11 C11 61.5(5) 3_766
N11 Pd1 N11 C15 -98(100) 3_766
N71 Pd1 N11 C15 60.3(5) .
N71 Pd1 N11 C15 -119.7(5) 3_766
C15 N11 C11 C12 2.2(9) .
Pd1 N11 C11 C12 -178.9(5) .
N11 C11 C12 C13 -1.4(10) .
C11 C12 C13 C14 0.2(9) .
C11 C12 C13 C16 177.7(6) .
C12 C13 C14 C15 0.0(10) .
C16 C13 C14 C15 -177.2(6) .
C11 N11 C15 C14 -1.9(9) .
Pd1 N11 C15 C14 179.2(5) .
C13 C14 C15 N11 0.9(10) .
C12 C13 C16 C21 164.0(6) .
C14 C13 C16 C21 -18.8(10) .
C13 C16 C21 C22 81.4(9) .
C13 C16 C21 C26 -98.9(8) .
C26 C21 C22 F22 179.1(7) .
C16 C21 C22 F22 -1.2(11) .
C26 C21 C22 C23 1.6(11) .
C16 C21 C22 C23 -178.7(7) .
F22 C22 C23 F23 0.3(12) .
C21 C22 C23 F23 177.8(7) .
F22 C22 C23 C24 -179.4(7) .
C21 C22 C23 C24 -1.9(13) .
F23 C23 C24 C25 -179.0(7) .
C22 C23 C24 C25 0.7(11) .
F23 C23 C24 C31 2.4(11) .
C22 C23 C24 C31 -177.9(7) .
C23 C24 C25 F25 -178.9(6) .
C31 C24 C25 F25 -0.3(9) .
C23 C24 C25 C26 0.8(10) .
C31 C24 C25 C26 179.3(6) .
C22 C21 C26 F26 179.8(6) .
C16 C21 C26 F26 0.1(10) .
C22 C21 C26 C25 -0.2(10) .
C16 C21 C26 C25 -179.9(6) .
F25 C25 C26 F26 -1.4(9) .
C24 C25 C26 F26 179.0(6) .
F25 C25 C26 C21 178.7(6) .
C24 C25 C26 C21 -1.0(10) .
C25 C24 C31 C36 -104.8(8) .
C23 C24 C31 C36 73.7(9) .
C25 C24 C31 C32 75.5(9) .
C23 C24 C31 C32 -106.0(8) .
C36 C31 C32 C33 0.8(10) .
C24 C31 C32 C33 -179.5(6) .
C31 C32 C33 C34 -1.2(10) .
C31 C32 C33 C41 179.9(6) .
C32 C33 C34 C35 0.3(10) .
C41 C33 C34 C35 179.1(6) .
C33 C34 C35 C36 1.1(11) .
C32 C31 C36 C35 0.6(10) .
C24 C31 C36 C35 -179.1(6) .
C34 C35 C36 C31 -1.5(11) .
C34 C33 C41 C46 -26.0(10) .
C32 C33 C41 C46 152.8(7) .
C34 C33 C41 C42 152.7(6) .
C32 C33 C41 C42 -28.5(9) .
C46 C41 C42 C43 1.4(10) .
C33 C41 C42 C43 -177.3(6) .
C41 C42 C43 C44 1.5(10) .
C41 C42 C43 C51 179.3(6) .
C42 C43 C44 C45 -3.8(10) .
C51 C43 C44 C45 178.4(6) .
C43 C44 C45 C46 3.1(11) .
C44 C45 C46 C41 -0.1(11) .
C42 C41 C46 C45 -2.2(10) .
C33 C41 C46 C45 176.5(6) .
C42 C43 C51 C56 -140.2(7) .
C44 C43 C51 C56 37.6(9) .
C42 C43 C51 C52 41.2(9) .
C44 C43 C51 C52 -141.1(7) .
C56 C51 C52 C53 -1.1(10) .
C43 C51 C52 C53 177.6(6) .
C51 C52 C53 C54 1.4(10) .
C51 C52 C53 C61 -177.1(6) .
C52 C53 C54 C55 -0.5(10) .
C61 C53 C54 C55 178.1(6) .
C56 C55 C54 C53 -0.8(11) .
C54 C55 C56 C51 1.2(11) .
C52 C51 C56 C55 -0.2(10) .
C43 C51 C56 C55 -178.9(7) .
C54 C53 C61 C66 -62.2(9) .
C52 C53 C61 C66 116.3(7) .
C54 C53 C61 C62 117.3(7) .
C52 C53 C61 C62 -64.1(9) .
C66 C61 C62 F62 177.1(6) .
C53 C61 C62 F62 -2.4(9) .
C66 C61 C62 C63 -1.1(9) .
C53 C61 C62 C63 179.3(6) .
F62 C62 C63 F63 -0.7(9) .
C61 C62 C63 F63 177.5(6) .
F62 C62 C63 C64 -179.5(6) .
C61 C62 C63 C64 -1.3(10) .
F63 C63 C64 C65 -176.6(6) .
C62 C63 C64 C65 2.2(10) .
F63 C63 C64 C76 0.3(10) .
C62 C63 C64 C76 179.1(6) .
C63 C64 C65 F65 -179.7(6) .
C76 C64 C65 F65 3.4(9) .
C63 C64 C65 C66 -0.9(9) .
C76 C64 C65 C66 -177.8(6) .
C62 C61 C66 F66 -180.0(6) .
C53 C61 C66 F66 -0.4(10) .
C62 C61 C66 C65 2.5(9) .
C53 C61 C66 C65 -178.0(6) .
F65 C65 C66 F66 -0.3(9) .
C64 C65 C66 F66 -179.2(6) .
F65 C65 C66 C61 177.3(6) .
C64 C65 C66 C61 -1.6(10) .
N11 Pd1 N71 C75 -93.0(5) 3_766
N11 Pd1 N71 C75 87.0(5) .
N71 Pd1 N71 C75 33(100) 3_766
N11 Pd1 N71 C71 85.0(5) 3_766
N11 Pd1 N71 C71 -95.0(5) .
N71 Pd1 N71 C71 -149(100) 3_766
C75 N71 C71 C72 1.4(9) .
Pd1 N71 C71 C72 -176.6(5) .
N71 C71 C72 C73 -0.8(10) .
C71 C72 C73 C74 -0.4(10) .
C71 C72 C73 C76 176.8(6) .
C72 C73 C74 C75 0.9(10) .
C76 C73 C74 C75 -176.3(6) .
C71 N71 C75 C74 -0.9(9) .
Pd1 N71 C75 C74 177.2(5) .
C73 C74 C75 N71 -0.3(10) .
C74 C73 C76 C64 -118.5(7) .
C72 C73 C76 C64 64.3(9) .
C63 C64 C76 C73 57.1(9) .
C65 C64 C76 C73 -126.1(7) .
C103 O100 C101 C102 -176.5(7) .
C101 O100 C103 C104 -176.6(8) .
C203 O200 C201 C202 95.1(12) .
C201 O200 C203 C204 139.2(15) .
