#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:23:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179325 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/22/4322299.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_4322299
loop_
_publ_author_name
'Jung Woo Park'
'Sang Man Koo'
_publ_section_title
;
 Monomeric Niobium Persulfide Complexes: The Synthesis and Structural
 Characterization of Pentagonal-Pyramidal [Ph4P]2[Nb(E)(S2)2(SPh)] (E = O,
 S) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4898
_journal_page_last               4900
_journal_paper_doi               10.1021/ic981328k
_journal_volume                  38
_journal_year                    1999
_chemical_formula_structural     '[(C6H5)4P]2[Nb(O)(S2)2(SPh)]'
_chemical_formula_sum            'C54 H45 Nb O P2 S5'
_chemical_formula_weight         1025.05
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                103.580(10)
_cell_angle_beta                 95.550(10)
_cell_angle_gamma                101.420(10)
_cell_formula_units_Z            2
_cell_length_a                   10.853(2)
_cell_length_b                   10.9760(10)
_cell_length_c                   21.641(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2428.3(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4541
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.568
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.126
_refine_ls_goodness_of_fit_obs   1.175
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         4541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0374P)²+3.8006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1001
_refine_ls_wR_factor_obs         0.0964
_reflns_number_observed          3945
_reflns_number_total             4541
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981328k_1.cif
_cod_data_source_block           '[(C6H5)4P]2[Nb(O)(S2)2(SPh)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'triclic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+3.8006P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+3.8006P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322299
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Nb Nb 0.55673(5) 0.84951(5) 0.74525(2) 0.0575(2) Uani 1 d . .
S1 S 0.3397(2) 0.8685(2) 0.76554(8) 0.0782(5) Uani 1 d . .
S2 S 0.4751(2) 1.0385(2) 0.79227(9) 0.0836(5) Uani 1 d . .
S3 S 0.74885(15) 0.7750(2) 0.77576(7) 0.0648(5) Uani 1 d . .
S4 S 0.76098(15) 0.96916(15) 0.81310(7) 0.0639(4) Uani 1 d . .
S5 S 0.4295(2) 0.6211(2) 0.73300(10) 0.0932(6) Uani 1 d . .
O1 O 0.5725(4) 0.8616(5) 0.6687(2) 0.104(2) Uani 1 d . .
C1 C 0.5013(6) 0.4929(6) 0.7006(3) 0.068(2) Uani 1 d . .
C2 C 0.4510(6) 0.3725(8) 0.7109(3) 0.081(2) Uani 1 d . .
H2 H 0.3882(6) 0.3664(8) 0.7370(3) 0.097 Uiso 1 calc R .
C3 C 0.4904(9) 0.2640(8) 0.6841(5) 0.108(3) Uani 1 d . .
H3 H 0.4547(9) 0.1859(8) 0.6920(5) 0.130 Uiso 1 calc R .
C4 C 0.5825(9) 0.2708(10) 0.6457(5) 0.116(3) Uani 1 d . .
H4 H 0.6101(9) 0.1979(10) 0.6266(5) 0.140 Uiso 1 calc R .
C5 C 0.6330(9) 0.3879(11) 0.6360(4) 0.119(3) Uani 1 d . .
H5 H 0.6963(9) 0.3924(11) 0.6100(4) 0.142 Uiso 1 calc R .
C6 C 0.5947(6) 0.5044(8) 0.6633(3) 0.085(2) Uani 1 d . .
H6 H 0.6313(6) 0.5827(8) 0.6559(3) 0.102 Uiso 1 calc R .
P1 P 0.27167(13) 0.64377(13) 0.98003(7) 0.0451(4) Uani 1 d . .
C7 C 0.4249(5) 0.7412(5) 0.9796(3) 0.0460(13) Uani 1 d . .
C8 C 0.4773(6) 0.7382(6) 0.9231(3) 0.060(2) Uani 1 d . .
H8 H 0.4360(6) 0.6806(6) 0.8845(3) 0.072 Uiso 1 calc R .
C9 C 0.5920(6) 0.8229(7) 0.9254(3) 0.068(2) Uani 1 d . .
H9 H 0.6279(6) 0.8215(7) 0.8880(3) 0.082 Uiso 1 calc R .
C10 C 0.6526(6) 0.9076(6) 0.9813(4) 0.066(2) Uani 1 d . .
H10 H 0.7291(6) 0.9640(6) 0.9816(4) 0.080 Uiso 1 calc R .
C11 C 0.6032(6) 0.9112(6) 1.0370(3) 0.064(2) Uani 1 d . .
H11 H 0.6458(6) 0.9690(6) 1.0752(3) 0.077 Uiso 1 calc R .
C12 C 0.4892(5) 0.8280(6) 1.0360(3) 0.058(2) Uani 1 d . .
H12 H 0.4551(5) 0.8304(6) 1.0739(3) 0.069 Uiso 1 calc R .
C13 C 0.2607(5) 0.6147(5) 1.0576(2) 0.0443(13) Uani 1 d . .
C14 C 0.2524(5) 0.7124(5) 1.1095(3) 0.0549(15) Uani 1 d . .
H14 H 0.2475(5) 0.7927(5) 1.1037(3) 0.066 Uiso 1 calc R .
C15 C 0.2514(5) 0.6913(6) 1.1696(3) 0.063(2) Uani 1 d . .
H15 H 0.2464(5) 0.7575(6) 1.2044(3) 0.076 Uiso 1 calc R .
C16 C 0.2578(6) 0.5731(7) 1.1784(3) 0.072(2) Uani 1 d . .
H16 H 0.2560(6) 0.5588(7) 1.2191(3) 0.086 Uiso 1 calc R .
C17 C 0.2668(6) 0.4760(6) 1.1275(3) 0.077(2) Uani 1 d . .
H17 H 0.2717(6) 0.3959(6) 1.1337(3) 0.093 Uiso 1 calc R .
C18 C 0.2687(5) 0.4963(6) 1.0672(3) 0.060(2) Uani 1 d . .
H18 H 0.2754(5) 0.4301(6) 1.0328(3) 0.073 Uiso 1 calc R .
C19 C 0.1532(5) 0.7263(5) 0.9601(3) 0.0451(13) Uani 1 d . .
C20 C 0.0510(5) 0.7332(5) 0.9927(3) 0.062(2) Uani 1 d . .
H20 H 0.0413(5) 0.6922(5) 1.0256(3) 0.074 Uiso 1 calc R .
C21 C -0.0377(6) 0.8006(6) 0.9772(3) 0.074(2) Uani 1 d . .
H21 H -0.1054(6) 0.8060(6) 1.0001(3) 0.089 Uiso 1 calc R .
C22 C -0.0258(6) 0.8591(6) 0.9282(3) 0.070(2) Uani 1 d . .
H22 H -0.0851(6) 0.9044(6) 0.9178(3) 0.084 Uiso 1 calc R .
C23 C 0.0741(6) 0.8505(5) 0.8944(3) 0.065(2) Uani 1 d . .
H23 H 0.0813(6) 0.8891(5) 0.8606(3) 0.078 Uiso 1 calc R .
C24 C 0.1642(5) 0.7854(5) 0.9100(2) 0.0534(15) Uani 1 d . .
H24 H 0.2321(5) 0.7810(5) 0.8870(2) 0.064 Uiso 1 calc R .
C25 C 0.2483(5) 0.4932(5) 0.9215(2) 0.0498(14) Uani 1 d . .
C26 C 0.1278(6) 0.4282(6) 0.8897(3) 0.065(2) Uani 1 d . .
H26 H 0.0591(6) 0.4661(6) 0.8962(3) 0.078 Uiso 1 calc R .
C27 C 0.1096(8) 0.3072(7) 0.8482(3) 0.088(2) Uani 1 d . .
H27 H 0.0283(8) 0.2629(7) 0.8277(3) 0.106 Uiso 1 calc R .
C28 C 0.2112(9) 0.2526(7) 0.8375(3) 0.090(2) Uani 1 d . .
H28 H 0.1985(9) 0.1717(7) 0.8091(3) 0.108 Uiso 1 calc R .
C29 C 0.3304(8) 0.3154(7) 0.8679(3) 0.085(2) Uani 1 d . .
H29 H 0.3986(8) 0.2774(7) 0.8601(3) 0.102 Uiso 1 calc R .
C30 C 0.3502(6) 0.4350(6) 0.9100(3) 0.067(2) Uani 1 d . .
H30 H 0.4317(6) 0.4774(6) 0.9309(3) 0.080 Uiso 1 calc R .
P2 P 1.01261(13) 1.27157(14) 0.57571(7) 0.0481(4) Uani 1 d . .
C31 C 1.1425(5) 1.2946(5) 0.5316(2) 0.0451(13) Uani 1 d . .
C32 C 1.1383(6) 1.2131(5) 0.4713(3) 0.060(2) Uani 1 d . .
H32 H 1.0646(6) 1.1507(5) 0.4523(3) 0.073 Uiso 1 calc R .
C33 C 1.2419(7) 1.2239(6) 0.4397(3) 0.069(2) Uani 1 d . .
H33 H 1.2381(7) 1.1692(6) 0.3992(3) 0.082 Uiso 1 calc R .
C34 C 1.3496(6) 1.3141(7) 0.4672(4) 0.077(2) Uani 1 d . .
H34 H 1.4201(6) 1.3202(7) 0.4459(4) 0.092 Uiso 1 calc R .
C35 C 1.3553(6) 1.3968(7) 0.5264(4) 0.091(2) Uani 1 d . .
H35 H 1.4292(6) 1.4595(7) 0.5445(4) 0.109 Uiso 1 calc R .
C36 C 1.2531(6) 1.3877(6) 0.5589(3) 0.070(2) Uani 1 d . .
H36 H 1.2578(6) 1.4437(6) 0.5991(3) 0.084 Uiso 1 calc R .
C37 C 0.8666(5) 1.2140(6) 0.5199(3) 0.0532(15) Uani 1 d . .
C38 C 0.7802(6) 1.1041(7) 0.5205(3) 0.069(2) Uani 1 d . .
H38 H 0.7981(6) 1.0579(7) 0.5499(3) 0.083 Uiso 1 calc R .
C39 C 0.6679(7) 1.0615(8) 0.4784(4) 0.091(2) Uani 1 d . .
H39 H 0.6110(7) 0.9863(8) 0.4789(4) 0.110 Uiso 1 calc R .
C40 C 0.6409(8) 1.1294(10) 0.4365(4) 0.099(3) Uani 1 d . .
H40 H 0.5635(8) 1.1018(10) 0.4093(4) 0.119 Uiso 1 calc R .
C41 C 0.7244(9) 1.2377(9) 0.4330(3) 0.097(2) Uani 1 d . .
H41 H 0.7047(9) 1.2825(9) 0.4033(3) 0.116 Uiso 1 calc R .
C42 C 0.8402(7) 1.2801(6) 0.4749(3) 0.081(2) Uani 1 d . .
H42 H 0.8990(7) 1.3524(6) 0.4725(3) 0.097 Uiso 1 calc R .
C43 C 1.0309(5) 1.1585(5) 0.6214(2) 0.0467(14) Uani 1 d . .
C44 C 1.1381(6) 1.1074(5) 0.6221(3) 0.056(2) Uani 1 d . .
H44 H 1.1998(6) 1.1298(5) 0.5973(3) 0.067 Uiso 1 calc R .
C45 C 1.1538(7) 1.0237(6) 0.6594(3) 0.074(2) Uani 1 d . .
H45 H 1.2266(7) 0.9910(6) 0.6603(3) 0.088 Uiso 1 calc R .
C46 C 1.0632(9) 0.9896(6) 0.6943(3) 0.081(2) Uani 1 d . .
H46 H 1.0736(9) 0.9321(6) 0.7187(3) 0.097 Uiso 1 calc R .
C47 C 0.9552(8) 1.0380(7) 0.6947(3) 0.083(2) Uani 1 d . .
H47 H 0.8933(8) 1.0128(7) 0.7189(3) 0.099 Uiso 1 calc R .
C48 C 0.9399(6) 1.1245(6) 0.6587(3) 0.068(2) Uani 1 d . .
H48 H 0.8687(6) 1.1597(6) 0.6596(3) 0.082 Uiso 1 calc R .
C49 C 1.0124(5) 1.4192(5) 0.6323(3) 0.0498(14) Uani 1 d . .
C50 C 1.0779(7) 1.4470(6) 0.6919(3) 0.089(2) Uani 1 d . .
H50 H 1.1239(7) 1.3900(6) 0.7027(3) 0.106 Uiso 1 calc R .
C51 C 1.0778(8) 1.5609(7) 0.7381(3) 0.096(2) Uani 1 d . .
H51 H 1.1227(8) 1.5782(7) 0.7792(3) 0.115 Uiso 1 calc R .
C52 C 1.0135(7) 1.6443(6) 0.7230(3) 0.077(2) Uani 1 d . .
H52 H 1.0126(7) 1.7192(6) 0.7536(3) 0.092 Uiso 1 calc R .
C53 C 0.9501(8) 1.6193(7) 0.6633(4) 0.096(2) Uani 1 d . .
H53 H 0.9068(8) 1.6784(7) 0.6527(4) 0.115 Uiso 1 calc R .
C54 C 0.9481(7) 1.5069(6) 0.6172(3) 0.081(2) Uani 1 d . .
H54 H 0.9033(7) 1.4910(6) 0.5762(3) 0.097 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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'
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
O1 Nb S2 103.6(2) . . ?
O1 Nb S4 106.3(2) . . ?
S2 Nb S4 85.72(6) . . ?
O1 Nb S3 102.11(14) . . ?
S2 Nb S3 133.05(6) . . ?
S4 Nb S3 49.43(5) . . ?
O1 Nb S1 108.74(15) . . ?
S2 Nb S1 49.21(6) . . ?
S4 Nb S1 127.77(6) . . ?
S3 Nb S1 147.13(6) . . ?
O1 Nb S5 105.8(2) . . ?
S2 Nb S5 121.54(6) . . ?
S4 Nb S5 130.38(6) . . ?
S3 Nb S5 87.38(6) . . ?
S1 Nb S5 73.72(6) . . ?
S2 S1 Nb 64.87(7) . . ?
S1 S2 Nb 65.92(7) . . ?
S4 S3 Nb 65.24(6) . . ?
S3 S4 Nb 65.33(6) . . ?
C1 S5 Nb 117.1(3) . . ?
C6 C1 C2 119.5(6) . . ?
C6 C1 S5 123.2(6) . . ?
C2 C1 S5 117.0(6) . . ?
C3 C2 C1 122.8(7) . . ?
C4 C3 C2 119.5(8) . . ?
C3 C4 C5 118.1(9) . . ?
C4 C5 C6 124.2(8) . . ?
C1 C6 C5 115.8(7) . . ?
C25 P1 C19 109.5(2) . . ?
C25 P1 C7 109.4(3) . . ?
C19 P1 C7 108.5(2) . . ?
C25 P1 C13 109.0(2) . . ?
C19 P1 C13 110.1(2) . . ?
C7 P1 C13 110.3(2) . . ?
C12 C7 C8 118.8(5) . . ?
C12 C7 P1 119.2(4) . . ?
C8 C7 P1 121.8(4) . . ?
C9 C8 C7 118.8(5) . . ?
C10 C9 C8 121.0(6) . . ?
C9 C10 C11 120.9(6) . . ?
C10 C11 C12 119.2(6) . . ?
C11 C12 C7 121.2(5) . . ?
C14 C13 C18 119.0(5) . . ?
C14 C13 P1 120.7(4) . . ?
C18 C13 P1 120.2(4) . . ?
C15 C14 C13 120.3(5) . . ?
C16 C15 C14 120.2(6) . . ?
C17 C16 C15 120.1(6) . . ?
C16 C17 C18 120.2(6) . . ?
C17 C18 C13 120.2(6) . . ?
C20 C19 C24 118.7(5) . . ?
C20 C19 P1 122.2(4) . . ?
C24 C19 P1 119.1(4) . . ?
C19 C20 C21 120.8(6) . . ?
C22 C21 C20 120.2(6) . . ?
C21 C22 C23 119.6(6) . . ?
C22 C23 C24 120.9(6) . . ?
C23 C24 C19 119.8(5) . . ?
C26 C25 C30 118.8(5) . . ?
C26 C25 P1 120.7(4) . . ?
C30 C25 P1 120.4(5) . . ?
C27 C26 C25 120.1(6) . . ?
C28 C27 C26 120.0(7) . . ?
C29 C28 C27 120.8(6) . . ?
C28 C29 C30 120.1(6) . . ?
C29 C30 C25 120.3(6) . . ?
C43 P2 C49 106.5(2) . . ?
C43 P2 C31 110.1(2) . . ?
C49 P2 C31 110.0(3) . . ?
C43 P2 C37 110.4(3) . . ?
C49 P2 C37 111.2(2) . . ?
C31 P2 C37 108.8(3) . . ?
C32 C31 C36 118.8(5) . . ?
C32 C31 P2 120.4(4) . . ?
C36 C31 P2 120.6(4) . . ?
C33 C32 C31 120.5(5) . . ?
C34 C33 C32 120.1(6) . . ?
C33 C34 C35 120.4(6) . . ?
C36 C35 C34 120.6(6) . . ?
C35 C36 C31 119.7(6) . . ?
C38 C37 C42 118.8(6) . . ?
C38 C37 P2 121.3(5) . . ?
C42 C37 P2 119.9(5) . . ?
C39 C38 C37 121.2(7) . . ?
C40 C39 C38 119.5(8) . . ?
C39 C40 C41 121.7(7) . . ?
C40 C41 C42 119.0(7) . . ?
C37 C42 C41 119.8(7) . . ?
C48 C43 C44 119.1(5) . . ?
C48 C43 P2 120.0(5) . . ?
C44 C43 P2 120.9(4) . . ?
C45 C44 C43 120.6(6) . . ?
C46 C45 C44 119.6(6) . . ?
C45 C46 C47 121.5(6) . . ?
C46 C47 C48 119.4(6) . . ?
C43 C48 C47 119.8(6) . . ?
C50 C49 C54 118.2(5) . . ?
C50 C49 P2 119.4(4) . . ?
C54 C49 P2 122.4(4) . . ?
C49 C50 C51 121.0(6) . . ?
C52 C51 C50 120.1(6) . . ?
C51 C52 C53 119.6(6) . . ?
C52 C53 C54 121.2(7) . . ?
C49 C54 C53 119.9(6) . . ?
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
Nb O1 1.715(4) . ?
Nb S2 2.456(2) . ?
Nb S4 2.471(2) . ?
Nb S3 2.473(2) . ?
Nb S1 2.477(2) . ?
Nb S5 2.551(2) . ?
S1 S2 2.054(3) . ?
S3 S4 2.067(2) . ?
S5 C1 1.776(6) . ?
C1 C6 1.361(8) . ?
C1 C2 1.403(9) . ?
C2 C3 1.365(10) . ?
C3 C4 1.362(11) . ?
C4 C5 1.366(11) . ?
C5 C6 1.435(10) . ?
P1 C25 1.786(5) . ?
P1 C19 1.788(5) . ?
P1 C7 1.792(5) . ?
P1 C13 1.792(5) . ?
C7 C12 1.381(7) . ?
C7 C8 1.395(7) . ?
C8 C9 1.388(8) . ?
C9 C10 1.355(8) . ?
C10 C11 1.361(8) . ?
C11 C12 1.379(7) . ?
C13 C14 1.382(7) . ?
C13 C18 1.382(7) . ?
C14 C15 1.374(7) . ?
C15 C16 1.369(8) . ?
C16 C17 1.367(8) . ?
C17 C18 1.376(8) . ?
C19 C20 1.375(7) . ?
C19 C24 1.393(7) . ?
C20 C21 1.387(8) . ?
C21 C22 1.365(8) . ?
C22 C23 1.371(8) . ?
C23 C24 1.381(7) . ?
C25 C26 1.385(7) . ?
C25 C30 1.396(7) . ?
C26 C27 1.382(8) . ?
C27 C28 1.370(9) . ?
C28 C29 1.360(9) . ?
C29 C30 1.374(8) . ?
P2 C43 1.787(5) . ?
P2 C49 1.788(5) . ?
P2 C31 1.788(5) . ?
P2 C37 1.801(6) . ?
C31 C32 1.388(7) . ?
C31 C36 1.389(7) . ?
C32 C33 1.372(8) . ?
C33 C34 1.353(8) . ?
C34 C35 1.373(9) . ?
C35 C36 1.369(8) . ?
C37 C38 1.378(8) . ?
C37 C42 1.384(8) . ?
C38 C39 1.376(8) . ?
C39 C40 1.348(10) . ?
C40 C41 1.367(10) . ?
C41 C42 1.403(9) . ?
C43 C48 1.384(7) . ?
C43 C44 1.388(7) . ?
C44 C45 1.382(8) . ?
C45 C46 1.345(9) . ?
C46 C47 1.379(9) . ?
C47 C48 1.386(9) . ?
C49 C50 1.347(8) . ?
C49 C54 1.375(8) . ?
C50 C51 1.405(9) . ?
C51 C52 1.335(9) . ?
C52 C53 1.344(9) . ?
C53 C54 1.387(9) . ?
