#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:51:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179309 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/06/4320613.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_4320613
loop_
_publ_author_name
'Zengquan Qin'
'Michael C. Jennings'
'Richard J. Puddephatt'
_publ_section_title
;
 Self-Assembly of Polymer and Sheet Structures from Palladium(II)
 Complexes by Hydrogen Bonding between Carboxamide Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6220
_journal_page_last               6228
_journal_paper_doi               10.1021/ic0106625
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C42 H40 F6 N4 O9 P2 Pd S2'
_chemical_formula_weight         1091.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.8430(10)
_cell_angle_beta                 98.5680(10)
_cell_angle_gamma                102.6280(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7013(3)
_cell_length_b                   12.1564(3)
_cell_length_c                   20.2002(5)
_cell_measurement_temperature    200(2)
_cell_volume                     2457.44(11)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'ω 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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28248
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.9094
_exptl_absorpt_correction_T_min  0.7600
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.100
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         11242
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1013P)²+1.6810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                8252
_reflns_number_total             11242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0106625_4.cif
_cod_data_source_block           complex8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320613
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Pd Pd 0.56768(3) 0.63940(3) 0.736913(15) 0.03115(12) Uani 1 1 d . . .
P1 P 0.44873(11) 0.76473(9) 0.76935(6) 0.0338(2) Uani 1 1 d . . .
P2 P 0.44097(11) 0.56737(9) 0.80565(6) 0.0342(2) Uani 1 1 d . . .
C1 C 0.3265(4) 0.6567(4) 0.7927(2) 0.0413(10) Uani 1 1 d . . .
H1A H 0.2502 0.6169 0.7546 0.050 Uiso 1 1 calc R . .
H1B H 0.2977 0.6881 0.8354 0.050 Uiso 1 1 calc R . .
C1A C 0.5228(3) 0.8832(2) 0.84292(14) 0.0384(10) Uani 1 1 d G . .
C1B C 0.4487(2) 0.9574(3) 0.86736(16) 0.0524(12) Uani 1 1 d G . .
H1BA H 0.3599 0.9437 0.8455 0.063 Uiso 1 1 calc R . .
C1C C 0.5047(3) 1.0517(3) 0.92380(18) 0.0624(15) Uani 1 1 d G . .
H1CA H 0.4540 1.1024 0.9405 0.075 Uiso 1 1 calc R . .
C1D C 0.6347(3) 1.0718(3) 0.95581(16) 0.0682(16) Uani 1 1 d G . .
H1DA H 0.6729 1.1362 0.9944 0.082 Uiso 1 1 calc R . .
C1E C 0.7088(3) 0.9976(3) 0.93137(17) 0.0644(15) Uani 1 1 d G . .
H1EA H 0.7976 1.0113 0.9532 0.077 Uiso 1 1 calc R . .
C1F C 0.6528(3) 0.9033(3) 0.87493(16) 0.0523(12) Uani 1 1 d G . .
H1FA H 0.7035 0.8526 0.8582 0.063 Uiso 1 1 calc R . .
C1G C 0.3793(3) 0.8267(2) 0.70372(14) 0.0384(10) Uani 1 1 d G . .
C1H C 0.4653(2) 0.9126(3) 0.68480(17) 0.0494(12) Uani 1 1 d G . .
H1HA H 0.5537 0.9402 0.7089 0.059 Uiso 1 1 calc R . .
C1I C 0.4217(3) 0.9583(3) 0.63063(19) 0.0642(15) Uani 1 1 d G . .
H1IA H 0.4805 1.0170 0.6177 0.077 Uiso 1 1 calc R . .
C1J C 0.2923(4) 0.9179(3) 0.59539(16) 0.0703(17) Uani 1 1 d G . .
H1JA H 0.2625 0.9491 0.5584 0.084 Uiso 1 1 calc R . .
C1K C 0.2063(3) 0.8320(3) 0.61432(18) 0.0673(16) Uani 1 1 d G . .
H1KA H 0.1179 0.8044 0.5902 0.081 Uiso 1 1 calc R . .
C1L C 0.2499(3) 0.7863(3) 0.66848(17) 0.0505(12) Uani 1 1 d G . .
H1LA H 0.1911 0.7276 0.6814 0.061 Uiso 1 1 calc R . .
C2A C 0.3625(3) 0.41358(19) 0.78336(17) 0.0420(10) Uani 1 1 d G . .
C2B C 0.2307(3) 0.3672(3) 0.7533(2) 0.0671(16) Uani 1 1 d G . .
H2BA H 0.1760 0.4175 0.7462 0.080 Uiso 1 1 calc R . .
C2C C 0.1789(3) 0.2474(3) 0.7335(2) 0.093(2) Uani 1 1 d G . .
H2CA H 0.0888 0.2157 0.7129 0.112 Uiso 1 1 calc R . .
C2D C 0.2588(4) 0.1738(2) 0.7438(2) 0.083(2) Uani 1 1 d G . .
H2DA H 0.2234 0.0919 0.7302 0.099 Uiso 1 1 calc R . .
C2E C 0.3906(4) 0.2202(2) 0.7739(2) 0.0693(17) Uani 1 1 d G . .
H2EA H 0.4452 0.1699 0.7809 0.083 Uiso 1 1 calc R . .
C2F C 0.4424(3) 0.3400(3) 0.79366(18) 0.0527(12) Uani 1 1 d G . .
H2FA H 0.5325 0.3717 0.8142 0.063 Uiso 1 1 calc R . .
C2G C 0.5162(3) 0.6085(3) 0.89587(11) 0.0388(10) Uani 1 1 d G . .
C2H C 0.6516(3) 0.6358(3) 0.91564(15) 0.0541(13) Uani 1 1 d G . .
H2HA H 0.7038 0.6314 0.8815 0.065 Uiso 1 1 calc R . .
C2I C 0.7106(3) 0.6695(3) 0.98530(17) 0.0648(15) Uani 1 1 d G . .
>H2IA H 0.8031 0.6882 0.9988 0.078 Uiso 1 1 calc R . .
C2J C 0.6341(4) 0.6759(3) 1.03520(12) 0.0654(16) Uani 1 1 d G . .
H2JA H 0.6744 0.6990 1.0828 0.079 Uiso 1 1 calc R . .
C2K C 0.4987(4) 0.6486(3) 1.01543(14) 0.0624(15) Uani 1 1 d G . .
H2KA H 0.4465 0.6530 1.0495 0.075 Uiso 1 1 calc R . .
C2L C 0.4397(2) 0.6149(3) 0.94576(16) 0.0495(11) Uani 1 1 d G . .
H2LA H 0.3472 0.5962 0.9322 0.059 Uiso 1 1 calc R . .
N11 N 0.6684(3) 0.7319(3) 0.67553(18) 0.0334(7) Uani 1 1 d . . .
C12 C 0.6122(4) 0.7288(4) 0.6117(2) 0.0375(9) Uani 1 1 d . . .
H12A H 0.5248 0.6833 0.5935 0.045 Uiso 1 1 calc R . .
C13 C 0.6771(4) 0.7898(4) 0.5713(2) 0.0380(9) Uani 1 1 d . . .
H13A H 0.6346 0.7865 0.5259 0.046 Uiso 1 1 calc R . .
C14 C 0.8039(4) 0.8556(3) 0.5969(2) 0.0337(9) Uani 1 1 d . . .
C15 C 0.8599(4) 0.8601(4) 0.6638(2) 0.0445(11) Uani 1 1 d . . .
H15A H 0.9463 0.9066 0.6837 0.053 Uiso 1 1 calc R . .
C16 C 0.7907(5) 0.7976(4) 0.7010(2) 0.0461(11) Uani 1 1 d . . .
H16A H 0.8306 0.8006 0.7469 0.055 Uiso 1 1 calc R . .
C17 C 0.8841(4) 0.9241(3) 0.5570(2) 0.0346(9) Uani 1 1 d . . .
N18 N 0.8512(4) 0.8876(3) 0.48850(19) 0.0417(9) Uani 1 1 d . . .
H18A H 0.8954 0.9247 0.4627 0.050 Uiso 1 1 calc R . .
H18B H 0.7853 0.8264 0.4690 0.050 Uiso 1 1 calc R . .
O19 O 0.9751(3) 1.0090(2) 0.58770(16) 0.0397(7) Uani 1 1 d . . .
N21 N 0.6484(3) 0.5003(3) 0.70128(17) 0.0336(7) Uani 1 1 d . . .
C22 C 0.7762(4) 0.5090(4) 0.7107(3) 0.0441(11) Uani 1 1 d . . .
H22A H 0.8348 0.5781 0.7399 0.053 Uiso 1 1 calc R . .
C23 C 0.8270(4) 0.4214(4) 0.6795(3) 0.0471(12) Uani 1 1 d . . .
H23A H 0.9190 0.4315 0.6864 0.057 Uiso 1 1 calc R . .
C24 C 0.7433(4) 0.3186(4) 0.6382(2) 0.0383(9) Uani 1 1 d . . .
C25 C 0.6108(4) 0.3089(4) 0.6296(2) 0.0401(10) Uani 1 1 d . . .
H25A H 0.5505 0.2389 0.6027 0.048 Uiso 1 1 calc R . .
C26 C 0.5660(4) 0.4005(4) 0.6602(2) 0.0398(10) Uani 1 1 d . . .
H26A H 0.4745 0.3937 0.6522 0.048 Uiso 1 1 calc R . .
C27 C 0.7882(4) 0.2146(4) 0.6057(3) 0.0455(11) Uani 1 1 d . . .
N28 N 0.9096(4) 0.2356(4) 0.5947(3) 0.0610(13) Uani 1 1 d . . .
H28A H 0.9411 0.1776 0.5771 0.073 Uiso 1 1 calc R . .
H28B H 0.9584 0.3076 0.6049 0.073 Uiso 1 1 calc R . .
O29 O 0.7147(4) 0.1170(3) 0.5928(2) 0.0642(11) Uani 1 1 d . . .
F31 F 1.0182(9) 0.9491(19) 0.9461(5) 0.66(2) Uani 1 1 d D . .
F32 F 0.9794(6) 0.9848(5) 0.8490(4) 0.171(3) Uani 1 1 d D . .
F33 F 1.1761(5) 1.0109(5) 0.9013(4) 0.150(2) Uani 1 1 d D . .
C34 C 1.0621(7) 0.9481(7) 0.8814(6) 0.132(4) Uani 1 1 d D . .
S35 S 1.0399(2) 0.7897(3) 0.86342(17) 0.1363(11) Uani 1 1 d D . .
O36 O 1.0851(9) 0.805(2) 0.7921(4) 0.526(19) Uani 1 1 d D . .
O37 O 1.1422(5) 0.7728(6) 0.8969(3) 0.127(2) Uani 1 1 d D . .
O38 O 0.9087(4) 0.7437(4) 0.8466(2) 0.0786(12) Uani 1 1 d D . .
F41 F 0.1140(4) 0.4013(3) 0.45921(19) 0.0949(13) Uani 1 1 d D . .
F42 F 0.3142(4) 0.4986(4) 0.4790(2) 0.0934(12) Uani 1 1 d D . .
F43 F 0.1669(4) 0.5835(3) 0.50463(18) 0.0809(11) Uani 1 1 d D . .
C44 C 0.2070(6) 0.4880(5) 0.5033(3) 0.0611(14) Uani 1 1 d D . .
S45 S 0.23201(10) 0.45861(9) 0.58854(6) 0.0395(3) Uani 1 1 d D . .
O46 O 0.3383(3) 0.5543(3) 0.62767(18) 0.0510(8) Uani 1 1 d D . .
O47 O 0.1103(3) 0.4568(3) 0.6104(2) 0.0625(10) Uani 1 1 d D . .
O48 O 0.2663(4) 0.3491(3) 0.57582(18) 0.0562(9) Uani 1 1 d D . .
C51 C 0.789(2) 0.1593(16) 0.7879(9) 0.286(14) Uani 1 1 d . . .
H51A H 0.7182 0.1591 0.7509 0.429 Uiso 1 1 calc R . .
H51B H 0.7615 0.0933 0.8079 0.429 Uiso 1 1 calc R . .
H51C H 0.8669 0.1530 0.7689 0.429 Uiso 1 1 calc R . .
C52 C 0.819(2) 0.266(2) 0.8405(14) 0.266(12) Uani 1 1 d . . .
C53 C 0.932(3) 0.279(3) 0.8990(18) 0.66(4) Uani 1 1 d . . .
H53A H 0.9391 0.3484 0.9355 0.985 Uiso 1 1 calc R . .
H53B H 1.0135 0.2873 0.8815 0.985 Uiso 1 1 calc R . .
H53C H 0.9172 0.2102 0.9178 0.985 Uiso 1 1 calc R . .
O54 O 0.7576(19) 0.3531(18) 0.8541(9) 0.333(11) Uani 1 1 d . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
N11 Pd N21 88.47(13) . . ?
N11 Pd P1 97.56(10) . . ?
N21 Pd P1 170.21(10) . . ?
N11 Pd P2 169.27(10) . . ?
N21 Pd P2 102.11(10) . . ?
P1 Pd P2 71.72(4) . . ?
C1A P1 C1G 106.05(15) . . ?
C1A P1 C1 109.6(2) . . ?
C1G P1 C1 112.83(18) . . ?
C1A P1 Pd 117.33(10) . . ?
C1G P1 Pd 116.66(11) . . ?
C1 P1 Pd 94.03(14) . . ?
C1A P1 P2 109.16(12) . . ?
C1G P1 P2 143.10(11) . . ?
C1 P1 P2 43.91(13) . . ?
Pd P1 P2 54.20(3) . . ?
C2G P2 C2A 107.63(15) . . ?
C2G P2 C1 107.57(19) . . ?
C2A P2 C1 113.15(19) . . ?
C2G P2 Pd 114.67(11) . . ?
C2A P2 Pd 118.99(12) . . ?
C1 P2 Pd 93.86(15) . . ?
C2G P2 P1 105.39(11) . . ?
C2A P2 P1 144.93(12) . . ?
C1 P2 P1 43.86(15) . . ?
Pd P2 P1 54.08(3) . . ?
P1 C1 P2 92.2(2) . . ?
C1B C1A C1F 120.0 . . ?
C1B C1A P1 118.78(17) . . ?
C1F C1A P1 121.21(16) . . ?
C1A C1B C1C 120.0 . . ?
C1D C1C C1B 120.0 . . ?
C1C C1D C1E 120.0 . . ?
C1D C1E C1F 120.0 . . ?
C1E C1F C1A 120.0 . . ?
C1H C1G C1L 120.0 . . ?
C1H C1G P1 116.39(17) . . ?
C1L C1G P1 123.39(17) . . ?
C1I C1H C1G 120.0 . . ?
C1H C1I C1J 120.0 . . ?
C1K C1J C1I 120.0 . . ?
C1J C1K C1L 120.0 . . ?
C1K C1L C1G 120.0 . . ?
C2B C2A C2F 120.0 . . ?
C2B C2A P2 123.25(19) . . ?
C2F C2A P2 116.63(19) . . ?
C2C C2B C2A 120.0 . . ?
C2D C2C C2B 120.0 . . ?
C2C C2D C2E 120.0 . . ?
C2F C2E C2D 120.0 . . ?
C2E C2F C2A 120.0 . . ?
C2H C2G C2L 120.0 . . ?
C2H C2G P2 119.66(18) . . ?
C2L C2G P2 120.33(18) . . ?
C2I C2H C2G 120.0 . . ?
C2J C2I C2H 120.0 . . ?
C2I C2J C2K 120.0 . . ?
C2L C2K C2J 120.0 . . ?
C2K C2L C2G 120.0 . . ?
C12 N11 C16 118.7(4) . . ?
C12 N11 Pd 121.3(3) . . ?
C16 N11 Pd 120.0(3) . . ?
N11 C12 C13 121.7(4) . . ?
C12 C13 C14 119.7(4) . . ?
C13 C14 C15 117.9(4) . . ?
C13 C14 C17 124.0(4) . . ?
C15 C14 C17 118.1(4) . . ?
C16 C15 C14 119.5(4) . . ?
N11 C16 C15 122.4(4) . . ?
O19 C17 N18 123.4(4) . . ?
O19 C17 C14 120.1(4) . . ?
N18 C17 C14 116.5(4) . . ?
C22 N21 C26 118.1(4) . . ?
C22 N21 Pd 123.6(3) . . ?
C26 N21 Pd 117.8(3) . . ?
N21 C22 C23 122.4(4) . . ?
C22 C23 C24 119.7(4) . . ?
C25 C24 C23 117.7(4) . . ?
C25 C24 C27 118.2(4) . . ?
C23 C24 C27 123.9(4) . . ?
C26 C25 C24 120.0(4) . . ?
N21 C26 C25 122.0(4) . . ?
O29 C27 N28 123.7(4) . . ?
O29 C27 C24 119.7(4) . . ?
N28 C27 C24 116.6(4) . . ?
F32 C34 F33 118.5(8) . . ?
F32 C34 F31 102.2(10) . . ?
F33 C34 F31 102.1(9) . . ?
F32 C34 S35 117.7(6) . . ?
F33 C34 S35 117.4(6) . . ?
F31 C34 S35 91.0(10) . . ?
O37 S35 O38 139.7(5) . . ?
O37 S35 O36 101.3(5) . . ?
O38 S35 O36 106.1(5) . . ?
O37 S35 C34 106.7(4) . . ?
O38 S35 C34 105.1(3) . . ?
O36 S35 C34 84.0(9) . . ?
F42 C44 F43 108.8(5) . . ?
F42 C44 F41 108.4(5) . . ?
F43 C44 F41 106.5(4) . . ?
F42 C44 S45 111.1(4) . . ?
F43 C44 S45 111.6(4) . . ?
F41 C44 S45 110.2(4) . . ?
O46 S45 O47 114.3(2) . . ?
O46 S45 O48 113.4(2) . . ?
O47 S45 O48 115.7(2) . . ?
O46 S45 C44 103.2(2) . . ?
O47 S45 C44 105.0(3) . . ?
O48 S45 C44 103.3(2) . . ?
O54 C52 C51 134(2) . . ?
O54 C52 C53 111(3) . . ?
C51 C52 C53 114(3) . . ?
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
Pd N11 2.099(3) . ?
Pd N21 2.109(3) . ?
Pd P1 2.2489(11) . ?
Pd P2 2.2526(11) . ?
P1 C1A 1.784(2) . ?
P1 C1G 1.799(2) . ?
P1 C1 1.829(5) . ?
P1 P2 2.6370(15) . ?
P2 C2G 1.798(2) . ?
P2 C2A 1.805(2) . ?
P2 C1 1.830(4) . ?
C1A C1B 1.3900 . ?
C1A C1F 1.3900 . ?
C1B C1C 1.3900 . ?
C1C C1D 1.3900 . ?
C1D C1E 1.3900 . ?
C1E C1F 1.3900 . ?
C1G C1H 1.3900 . ?
C1G C1L 1.3900 . ?
C1H C1I 1.3900 . ?
C1I C1J 1.3900 . ?
C1J C1K 1.3900 . ?
C1K C1L 1.3900 . ?
C2A C2B 1.3900 . ?
C2A C2F 1.3900 . ?
C2B C2C 1.3900 . ?
C2C C2D 1.3900 . ?
C2D C2E 1.3900 . ?
C2E C2F 1.3900 . ?
C2G C2H 1.3900 . ?
C2G C2L 1.3900 . ?
C2H C2I 1.3900 . ?
C2I C2J 1.3900 . ?
C2J C2K 1.3900 . ?
C2K C2L 1.3900 . ?
N11 C12 1.329(5) . ?
N11 C16 1.338(6) . ?
C12 C13 1.375(6) . ?
C13 C14 1.377(6) . ?
C14 C15 1.379(6) . ?
C14 C17 1.500(6) . ?
C15 C16 1.359(6) . ?
C17 O19 1.232(5) . ?
C17 N18 1.330(6) . ?
N21 C22 1.331(5) . ?
N21 C26 1.356(6) . ?
C22 C23 1.381(6) . ?
C23 C24 1.386(6) . ?
C24 C25 1.378(6) . ?
C24 C27 1.510(6) . ?
C25 C26 1.375(6) . ?
C27 O29 1.223(6) . ?
C27 N28 1.329(6) . ?
F31 C34 1.452(13) . ?
F32 C34 1.237(8) . ?
F33 C34 1.247(8) . ?
C34 S35 1.839(9) . ?
S35 O37 1.278(5) . ?
S35 O38 1.354(5) . ?
S35 O36 1.620(8) . ?
F41 C44 1.336(6) . ?
F42 C44 1.305(7) . ?
F43 C44 1.319(6) . ?
C44 S45 1.822(6) . ?
S45 O46 1.431(3) . ?
S45 O47 1.433(4) . ?
S45 O48 1.440(3) . ?
C51 C52 1.44(3) . ?
C52 O54 1.36(3) . ?
C52 C53 1.52(2) . ?
