#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304755.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_4304755
loop_
_publ_author_name
'Elena López-Torres'
'Ulrich Abram'
_publ_contact_author
;
      Ulrich Abram
      Free University of Berlin     
      Institute of Chemistry             
      Fabeckstrasse 34-36                     
      D-14195 Berlin         
      Germany                          
;
_publ_contact_author_email       abram@chemie.fu-berlin.de
_publ_contact_author_fax         '0049 (0)30 838 52676'
_publ_contact_author_phone       '0049 (0)30 838 54002'
_publ_section_title
;
Rhenium Complexes with Triazine Derivatives Formed from Semicarbazones and
Thiosemicarbazones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2890
_journal_page_last               2896
_journal_paper_doi               10.1021/ic702326v
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C46 H42 N7 P2 Re S2'
_chemical_formula_sum            'C46 H42 N7 P2 Re S2'
_chemical_formula_weight         1005.13
_chemical_name_common            '[ReN(L1)2(PMe2Ph)2]'
_chemical_name_systematic
;
Bis(dimethylphenylphosphine)bis(5,6-diphenyl-1,2,4-triazine-3-thionato)-
nitridorhenium(V)
;
_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                 106.81(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.564(2)
_cell_length_b                   12.419(2)
_cell_length_c                   22.434(3)
_cell_measurement_reflns_used    10163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.04
_cell_volume                     4684.4(12)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.1594
_diffrn_reflns_av_sigmaI/netI    0.2190
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28052
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        .1
_exptl_absorpt_coefficient_mu    2.790
_exptl_absorpt_correction_T_max  .7746
_exptl_absorpt_correction_T_min  .5297
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          .54
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .01
_refine_diff_density_max         2.122
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.0095(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.772
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         8194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.772
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0682P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                3212
_reflns_number_total             8194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702326v-file007_4.cif
_cod_data_source_block           ren(sn)2(pme2ph)2
_cod_original_cell_volume        4684.4(11)
_cod_database_code               4304755
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re 0.69253(2) 0.47293(5) 0.86181(2) 0.0654(3) Uani 1 1 d . . .
N10 N 0.6381(5) 0.3808(9) 0.8107(5) 0.079(3) Uani 1 1 d . . .
S1 S 0.80740(17) 0.5422(4) 0.96546(16) 0.0842(12) Uani 1 1 d . . .
C2 C 0.8101(6) 0.4028(11) 0.9747(6) 0.067(4) Uani 1 1 d . . .
N3 N 0.7531(5) 0.3551(10) 0.9274(4) 0.065(3) Uani 1 1 d . . .
N4 N 0.7451(5) 0.2482(10) 0.9226(5) 0.074(3) Uani 1 1 d . . .
C5 C 0.7939(7) 0.1912(12) 0.9694(6) 0.074(4) Uani 1 1 d . . .
C6 C 0.8489(7) 0.2445(14) 1.0194(6) 0.083(4) Uani 1 1 d . . .
N7 N 0.8571(6) 0.3514(11) 1.0223(5) 0.083(3) Uani 1 1 d . . .
C21 C 0.7866(10) 0.0729(14) 0.9617(7) 0.089(5) Uani 1 1 d . . .
C22 C 0.8536(10) 0.0102(15) 0.9684(8) 0.109(6) Uani 1 1 d . . .
H22 H 0.9037 0.0421 0.9781 0.130 Uiso 1 1 calc R . .
C23 C 0.8461(15) -0.098(2) 0.9609(8) 0.140(8) Uani 1 1 d . . .
H23 H 0.8918 -0.1392 0.9668 0.168 Uiso 1 1 calc R . .
C24 C 0.7754(17) -0.1479(17) 0.9454(10) 0.156(10) Uani 1 1 d . . .
H24 H 0.7705 -0.2223 0.9415 0.187 Uiso 1 1 calc R . .
C25 C 0.7098(12) -0.080(2) 0.9354(10) 0.141(7) Uani 1 1 d . . .
H25 H 0.6593 -0.1102 0.9225 0.169 Uiso 1 1 calc R . .
C26 C 0.7161(10) 0.0289(19) 0.9435(9) 0.122(6) Uani 1 1 d . . .
H26 H 0.6707 0.0714 0.9362 0.146 Uiso 1 1 calc R . .
C31 C 0.8992(9) 0.1840(15) 1.0741(8) 0.099(5) Uani 1 1 d . . .
C32 C 0.8706(10) 0.1064(16) 1.1027(8) 0.112(6) Uani 1 1 d . . .
H32 H 0.8165 0.0910 1.0886 0.134 Uiso 1 1 calc R . .
C33 C 0.9183(12) 0.0464(15) 1.1535(8) 0.123(7) Uani 1 1 d . . .
H33 H 0.8973 -0.0067 1.1734 0.147 Uiso 1 1 calc R . .
C34 C 0.997(2) 0.072(2) 1.1711(14) 0.176(15) Uani 1 1 d . . .
H34 H 1.0305 0.0335 1.2041 0.211 Uiso 1 1 calc R . .
C35 C 1.0308(14) 0.148(2) 1.1444(12) 0.166(13) Uani 1 1 d . . .
H35 H 1.0851 0.1620 1.1594 0.199 Uiso 1 1 calc R . .
C36 C 0.9824(8) 0.2069(14) 1.0931(8) 0.113(6) Uani 1 1 d . . .
H36 H 1.0041 0.2584 1.0727 0.135 Uiso 1 1 calc R . .
S11 S 0.66966(17) 0.6507(3) 0.81718(17) 0.0748(10) Uani 1 1 d . . .
C12 C 0.5719(7) 0.6959(13) 0.7956(6) 0.079(4) Uani 1 1 d . . .
N13 N 0.5131(6) 0.6271(10) 0.7829(5) 0.091(4) Uani 1 1 d . . .
N14 N 0.4379(6) 0.6669(13) 0.7643(7) 0.123(6) Uani 1 1 d . . .
C15 C 0.4266(7) 0.7719(17) 0.7582(9) 0.127(8) Uani 1 1 d . . .
C16 C 0.4891(8) 0.8405(14) 0.7693(7) 0.098(5) Uani 1 1 d . . .
N17 N 0.5634(4) 0.8011(7) 0.7884(4) 0.082(3) Uani 1 1 d . . .
C41 C 0.3430(4) 0.8250(7) 0.7556(4) 0.34(3) Uani 1 1 d R . .
C42 C 0.2843(4) 0.7715(7) 0.7103(4) 0.33(3) Uani 1 1 d R . .
H42 H 0.2983 0.7172 0.6868 0.397 Uiso 1 1 calc R . .
C43 C 0.2049(4) 0.7989(7) 0.7000(4) 0.231(18) Uani 1 1 d R . .
H43 H 0.1656 0.7631 0.6697 0.277 Uiso 1 1 calc R . .
C44 C 0.1840(4) 0.8800(7) 0.7351(4) 0.34(3) Uani 1 1 d R . .
H44 H 0.1309 0.8984 0.7282 0.405 Uiso 1 1 calc R . .
C45 C 0.2427(4) 0.9336(7) 0.7804(4) 0.164(9) Uani 1 1 d R . .
H45 H 0.2288 0.9878 0.8039 0.197 Uiso 1 1 calc R . .
C46 C 0.3222(4) 0.9061(7) 0.7907(4) 0.36(3) Uani 1 1 d R . .
H46 H 0.3614 0.9419 0.8210 0.432 Uiso 1 1 calc R . .
C51 C 0.4834(9) 0.9571(16) 0.7619(9) 0.098(6) Uani 1 1 d . . .
C52 C 0.4281(8) 1.0038(15) 0.7102(9) 0.113(7) Uani 1 1 d . . .
H52 H 0.3938 0.9598 0.6809 0.136 Uiso 1 1 calc R . .
C53 C 0.4241(13) 1.109(2) 0.7026(14) 0.148(11) Uani 1 1 d . . .
H53 H 0.3877 1.1374 0.6673 0.177 Uiso 1 1 calc R . .
C54 C 0.4702(17) 1.176(2) 0.7436(17) 0.151(11) Uani 1 1 d . . .
H54 H 0.4650 1.2500 0.7357 0.181 Uiso 1 1 calc R . .
C55 C 0.5295(15) 1.140(2) 0.8013(12) 0.145(8) Uani 1 1 d . . .
H55 H 0.5605 1.1857 0.8313 0.175 Uiso 1 1 calc R . .
C56 C 0.5331(11) 1.026(2) 0.8053(10) 0.116(6) Uani 1 1 d . . .
H56 H 0.5709 0.9952 0.8389 0.139 Uiso 1 1 calc R . .
P1 P 0.60091(16) 0.4983(3) 0.92493(15) 0.0642(10) Uani 1 1 d . . .
C61 C 0.6336(7) 0.4327(12) 1.0003(6) 0.070(4) Uani 1 1 d . . .
C62 C 0.6206(9) 0.3203(15) 1.0037(9) 0.106(5) Uani 1 1 d . . .
H62 H 0.5925 0.2840 0.9678 0.128 Uiso 1 1 calc R . .
C63 C 0.6478(14) 0.2642(19) 1.0576(15) 0.160(10) Uani 1 1 d . . .
H63 H 0.6392 0.1904 1.0587 0.192 Uiso 1 1 calc R . .
C64 C 0.6871(15) 0.317(3) 1.1088(13) 0.150(10) Uani 1 1 d . . .
H64 H 0.7043 0.2793 1.1460 0.180 Uiso 1 1 calc R . .
C65 C 0.7044(10) 0.431(2) 1.1098(9) 0.125(7) Uani 1 1 d . . .
H65 H 0.7327 0.4658 1.1461 0.150 Uiso 1 1 calc R . .
C66 C 0.6767(8) 0.4850(14) 1.0537(7) 0.091(4) Uani 1 1 d . . .
H66 H 0.6874 0.5581 1.0520 0.109 Uiso 1 1 calc R . .
C67 C 0.5813(8) 0.6352(10) 0.9437(7) 0.090(4) Uani 1 1 d . . .
H67A H 0.5473 0.6347 0.9703 0.136 Uiso 1 1 calc R . .
H67B H 0.5557 0.6735 0.9060 0.136 Uiso 1 1 calc R . .
H67C H 0.6306 0.6701 0.9646 0.136 Uiso 1 1 calc R . .
C68 C 0.5023(6) 0.4430(12) 0.8869(7) 0.098(5) Uani 1 1 d . . .
H68A H 0.4661 0.4641 0.9097 0.146 Uiso 1 1 calc R . .
H68B H 0.5053 0.3659 0.8860 0.146 Uiso 1 1 calc R . .
H68C H 0.4837 0.4701 0.8451 0.146 Uiso 1 1 calc R . .
P2 P 0.80405(16) 0.4754(4) 0.81722(16) 0.0821(11) Uani 1 1 d . . .
C71 C 0.8793(7) 0.3757(16) 0.8503(7) 0.087(5) Uani 1 1 d . . .
C72 C 0.9547(8) 0.4004(16) 0.8904(8) 0.128(7) Uani 1 1 d . . .
H72 H 0.9697 0.4708 0.9023 0.154 Uiso 1 1 calc R . .
C73 C 1.0085(9) 0.309(2) 0.9124(9) 0.159(10) Uani 1 1 d . . .
H73 H 1.0588 0.3228 0.9393 0.190 Uiso 1 1 calc R . .
C74 C 0.9886(13) 0.209(2) 0.8958(11) 0.153(9) Uani 1 1 d . . .
H74 H 1.0258 0.1544 0.9098 0.183 Uiso 1 1 calc R . .
C75 C 0.9160(9) 0.1835(15) 0.8592(8) 0.115(6) Uani 1 1 d . . .
H75 H 0.9013 0.1123 0.8493 0.137 Uiso 1 1 calc R . .
C76 C 0.8632(8) 0.2682(18) 0.8363(7) 0.108(6) Uani 1 1 d . . .
H76 H 0.8134 0.2509 0.8097 0.130 Uiso 1 1 calc R . .
C77 C 0.7705(7) 0.4434(14) 0.7344(6) 0.106(6) Uani 1 1 d . . .
H77A H 0.8158 0.4367 0.7188 0.159 Uiso 1 1 calc R . .
H77B H 0.7365 0.4999 0.7124 0.159 Uiso 1 1 calc R . .
H77C H 0.7417 0.3767 0.7284 0.159 Uiso 1 1 calc R . .
C78 C 0.8561(8) 0.6024(13) 0.8219(8) 0.108(5) Uani 1 1 d . . .
H78A H 0.8749 0.6249 0.8646 0.162 Uiso 1 1 calc R . .
H78B H 0.8206 0.6559 0.7981 0.162 Uiso 1 1 calc R . .
H78C H 0.9005 0.5938 0.8054 0.162 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'
S S 0.1246 0.1234 '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'
Re Re -1.0185 7.2310 '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
N10 Re N3 94.3(4) . . ?
N10 Re S11 110.0(4) . . ?
N3 Re S11 155.1(3) . . ?
N10 Re P2 95.3(3) . . ?
N3 Re P2 89.5(3) . . ?
S11 Re P2 82.86(13) . . ?
N10 Re P1 98.1(3) . . ?
N3 Re P1 88.2(3) . . ?
S11 Re P1 93.67(11) . . ?
P2 Re P1 166.53(12) . . ?
N10 Re S1 156.1(4) . . ?
N3 Re S1 62.0(3) . . ?
S11 Re S1 93.34(13) . . ?
P2 Re S1 82.11(11) . . ?
P1 Re S1 85.11(10) . . ?
C2 S1 Re 77.1(4) . . ?
N7 C2 N3 124.7(13) . . ?
N7 C2 S1 124.7(11) . . ?
N3 C2 S1 110.5(10) . . ?
N4 N3 C2 122.1(10) . . ?
N4 N3 Re 127.4(7) . . ?
C2 N3 Re 110.2(9) . . ?
N3 N4 C5 115.5(11) . . ?
N4 C5 C6 120.4(14) . . ?
N4 C5 C21 114.6(12) . . ?
C6 C5 C21 124.9(12) . . ?
N7 C6 C5 122.9(12) . . ?
N7 C6 C31 115.5(13) . . ?
C5 C6 C31 121.5(15) . . ?
C2 N7 C6 114.2(11) . . ?
C26 C21 C22 119.9(17) . . ?
C26 C21 C5 119.5(15) . . ?
C22 C21 C5 120.3(16) . . ?
C23 C22 C21 119.7(18) . . ?
C24 C23 C22 123(2) . . ?
C23 C24 C25 115(2) . . ?
C26 C25 C24 123(2) . . ?
C21 C26 C25 119.2(17) . . ?
C32 C31 C36 119.8(16) . . ?
C32 C31 C6 123.0(16) . . ?
C36 C31 C6 117.1(18) . . ?
C31 C32 C33 123.3(18) . . ?
C34 C33 C32 115(2) . . ?
C35 C34 C33 125(3) . . ?
C34 C35 C36 119(3) . . ?
C35 C36 C31 117(2) . . ?
C12 S11 Re 116.4(5) . . ?
N13 C12 N17 124.5(11) . . ?
N13 C12 S11 120.3(12) . . ?
N17 C12 S11 114.9(9) . . ?
C12 N13 N14 117.8(12) . . ?
C15 N14 N13 119.7(11) . . ?
N14 C15 C16 120.9(13) . . ?
N14 C15 C41 121.4(12) . . ?
C16 C15 C41 115.8(17) . . ?
N17 C16 C15 119.4(14) . . ?
N17 C16 C51 115.2(12) . . ?
C15 C16 C51 125.4(14) . . ?
C12 N17 C16 117.6(11) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C15 108.0(9) . . ?
C46 C41 C15 131.9(9) . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C41 120.0 . . ?
C56 C51 C52 117.8(18) . . ?
C56 C51 C16 121.4(17) . . ?
C52 C51 C16 120.9(19) . . ?
C53 C52 C51 121(2) . . ?
C52 C53 C54 122(3) . . ?
C53 C54 C55 123(2) . . ?
C56 C55 C54 112(2) . . ?
C51 C56 C55 124(2) . . ?
C67 P1 C61 103.6(7) . . ?
C67 P1 C68 104.1(7) . . ?
C61 P1 C68 105.5(7) . . ?
C67 P1 Re 117.1(5) . . ?
C61 P1 Re 113.4(4) . . ?
C68 P1 Re 112.0(5) . . ?
C66 C61 C62 118.1(14) . . ?
C66 C61 P1 123.0(12) . . ?
C62 C61 P1 118.6(13) . . ?
C63 C62 C61 122.2(19) . . ?
C64 C63 C62 118(2) . . ?
C63 C64 C65 124(2) . . ?
C66 C65 C64 116(2) . . ?
C65 C66 C61 121.4(18) . . ?
C71 P2 C78 106.0(8) . . ?
C71 P2 C77 104.6(7) . . ?
C78 P2 C77 104.9(8) . . ?
C71 P2 Re 113.7(5) . . ?
C78 P2 Re 116.0(5) . . ?
C77 P2 Re 110.7(4) . . ?
C76 C71 C72 116.8(15) . . ?
C76 C71 P2 119.4(10) . . ?
C72 C71 P2 123.8(15) . . ?
C71 C72 C73 116.4(18) . . ?
C74 C73 C72 122.8(17) . . ?
C73 C74 C75 121.6(19) . . ?
C74 C75 C76 117.5(19) . . ?
C71 C76 C75 124.9(15) . . ?
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
Re N10 1.704(9) . ?
Re N3 2.130(11) . ?
Re S11 2.409(3) . ?
Re P2 2.444(3) . ?
Re P1 2.452(3) . ?
Re S1 2.739(3) . ?
S1 C2 1.743(14) . ?
C2 N7 1.313(15) . ?
C2 N3 1.364(14) . ?
N3 N4 1.336(13) . ?
N4 C5 1.347(15) . ?
C5 C6 1.415(18) . ?
C5 C21 1.480(18) . ?
C6 N7 1.335(16) . ?
C6 C31 1.49(2) . ?
C21 C26 1.31(2) . ?
C21 C22 1.383(19) . ?
C22 C23 1.35(2) . ?
C23 C24 1.34(3) . ?
C24 C25 1.39(3) . ?
C25 C26 1.36(2) . ?
C31 C32 1.33(2) . ?
C31 C36 1.43(2) . ?
C32 C33 1.42(2) . ?
C33 C34 1.37(3) . ?
C34 C35 1.34(4) . ?
C35 C36 1.42(3) . ?
S11 C12 1.737(13) . ?
C12 N13 1.307(16) . ?
C12 N17 1.319(15) . ?
N13 N14 1.358(15) . ?
N14 C15 1.32(2) . ?
C15 C16 1.35(2) . ?
C15 C41 1.595(17) . ?
C16 N17 1.344(14) . ?
C16 C51 1.46(2) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C51 C56 1.40(2) . ?
C51 C52 1.41(2) . ?
C52 C53 1.32(3) . ?
C53 C54 1.33(3) . ?
C54 C55 1.48(3) . ?
C55 C56 1.42(2) . ?
P1 C67 1.809(13) . ?
P1 C61 1.813(13) . ?
P1 C68 1.828(12) . ?
C61 C66 1.381(19) . ?
C61 C62 1.419(18) . ?
C62 C63 1.36(3) . ?
C63 C64 1.33(3) . ?
C64 C65 1.44(3) . ?
C65 C66 1.38(2) . ?
P2 C71 1.806(15) . ?
P2 C78 1.812(15) . ?
P2 C77 1.823(13) . ?
C71 C76 1.38(2) . ?
C71 C72 1.402(19) . ?
C72 C73 1.47(3) . ?
C73 C74 1.32(3) . ?
C74 C75 1.34(2) . ?
C75 C76 1.40(2) . ?
