#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/09/4330984.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_4330984
loop_
_publ_author_name
'Hayato Ikeda'
'Takashi Yoshimura'
'Akitaka Ito'
'Eri Sakuda'
'Noboru Kitamura'
'Tsutomu Takayama'
'Tsutomu Sekine'
'Atsushi Shinohara'
_publ_contact_author_address
; 
Department of Chemistry, Graduate School of Science, 
Osaka University, Toyonaka 560-0043, Japan
;
_publ_contact_author_email       tyoshi@chem.sci.osaka-u.ac.jp
_publ_contact_author_name        'Takashi Yoshimura'
_publ_section_title
;
 Photoluminescence Switching with Changes in the Coordination Number and
 Coordinating Volatile Organic Compounds in Tetracyanidonitridorhenium(V)
 and -technetium(V) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12065
_journal_page_last               12074
_journal_paper_doi               10.1021/ic202243d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '2(C24 H20 P), C4 N5 Tc, 3(C O), O'
_chemical_formula_sum            'C55 H40 N5 O4 P2 Tc'
_chemical_formula_weight         993.90
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.67(1)
_cell_angle_beta                 90.16(1)
_cell_angle_gamma                119.296(6)
_cell_formula_units_Z            2
_cell_length_a                   13.427(9)
_cell_length_b                   14.00(1)
_cell_length_c                   16.64(1)
_cell_measurement_reflns_used    1151
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      12.1
_cell_volume                     2536(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_ambient_temperature      170.2
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24760
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1020.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.37
_refine_diff_density_min         -2.23
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     591
_refine_ls_number_reflns         11548
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.1220P)²+8.1551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2407
_reflns_number_gt                8700
_reflns_number_total             11548
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic202243d_si_002_5.cif
_cod_data_source_block           (PPh4)2[TcN(CN)4(MeOH)]
_cod_original_cell_volume        2535(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C55 H40 N5 O4 P2 Tc '
_cod_database_code               4330984
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
Tc(1) Tc 0.23694(4) 0.47567(4) 0.30023(3) 0.0332(1) Uani 1.00 1 d .
P(1) P 0.0624(1) -0.1380(1) 0.34091(9) 0.0334(3) Uani 1.00 1 d .
P(2) P -0.4277(1) 0.0731(1) 0.19914(8) 0.0337(3) Uani 1.00 1 d .
O(1) O 0.3844(4) 0.4245(4) 0.2545(3) 0.0481(10) Uani 1.00 1 d .
O(2) O 0.5554(5) 0.4329(6) 0.3490(4) 0.05269(2) Uiso 0.67 1 d P
O(3) O 0.5759(10) 0.500(1) 0.3612(8) 0.05077(4) Uiso 0.33 3 d P
O(4) O 0.661(2) 0.524(2) 0.0151(9) 0.1656(1) Uiso 0.40 2 d P
O(5) O 0.7581(8) 0.5361(8) 0.0490(6) 0.07332(3) Uiso 0.60 2 d P
O(6) O 0.9467(7) 0.8481(7) 0.0194(5) 0.04497(2) Uiso 0.50 2 d P
O(7) O 1.0770(6) 0.9524(6) -0.0862(4) 0.03278(2) Uiso 0.50 2 d P
N(1) N 0.1421(4) 0.5109(4) 0.3323(3) 0.043(1) Uani 1.00 1 d .
N(2) N 0.1805(6) 0.4143(7) 0.0937(4) 0.069(2) Uani 1.00 1 d .
N(3) N 0.4446(5) 0.7382(5) 0.3210(4) 0.059(1) Uani 1.00 1 d .
N(4) N 0.3603(5) 0.5098(5) 0.4833(3) 0.052(1) Uani 1.00 1 d .
N(5) N 0.0712(5) 0.1938(5) 0.2529(4) 0.057(1) Uani 1.00 1 d .
C(1) C 0.1985(5) 0.4365(5) 0.1670(4) 0.044(1) Uani 1.00 1 d .
C(2) C 0.3721(5) 0.6429(5) 0.3144(4) 0.042(1) Uani 1.00 1 d .
C(3) C 0.3163(5) 0.4976(5) 0.4192(3) 0.037(1) Uani 1.00 1 d .
C(4) C 0.1335(5) 0.2953(5) 0.2716(3) 0.040(1) Uani 1.00 1 d .
C(5) C 0.4263(9) 0.419(1) 0.1773(6) 0.106(4) Uani 1.00 1 d .
C(6) C -0.0685(4) -0.1404(5) 0.3163(3) 0.036(1) Uani 1.00 1 d .
C(7) C -0.1647(5) -0.1991(5) 0.3498(4) 0.042(1) Uani 1.00 1 d .
C(8) C -0.2655(5) -0.2004(6) 0.3299(4) 0.052(1) Uani 1.00 1 d .
C(9) C -0.2721(5) -0.1461(6) 0.2766(5) 0.056(2) Uani 1.00 1 d .
C(10) C -0.1757(6) -0.0857(6) 0.2437(4) 0.053(2) Uani 1.00 1 d .
C(11) C -0.0739(5) -0.0820(5) 0.2639(4) 0.044(1) Uani 1.00 1 d .
C(12) C 0.1803(4) 0.0120(5) 0.3882(3) 0.036(1) Uani 1.00 1 d .
C(13) C 0.2919(5) 0.0346(5) 0.4089(4) 0.045(1) Uani 1.00 1 d .
C(14) C 0.3826(5) 0.1494(6) 0.4487(5) 0.054(2) Uani 1.00 1 d .
C(15) C 0.3633(5) 0.2420(6) 0.4667(4) 0.052(1) Uani 1.00 1 d .
C(16) C 0.2529(6) 0.2195(6) 0.4467(4) 0.052(1) Uani 1.00 1 d .
C(17) C 0.1602(5) 0.1032(5) 0.4073(4) 0.045(1) Uani 1.00 1 d .
C(18) C 0.0896(4) -0.2200(5) 0.2449(3) 0.036(1) Uani 1.00 1 d .
C(19) C 0.0354(5) -0.2473(6) 0.1635(4) 0.046(1) Uani 1.00 1 d .
C(20) C 0.0560(6) -0.3128(7) 0.0911(4) 0.054(2) Uani 1.00 1 d .
C(21) C 0.1312(6) -0.3504(6) 0.1004(4) 0.048(1) Uani 1.00 1 d .
C(22) C 0.1871(5) -0.3222(5) 0.1810(4) 0.045(1) Uani 1.00 1 d .
C(23) C 0.1665(5) -0.2567(5) 0.2534(4) 0.044(1) Uani 1.00 1 d .
C(24) C 0.0446(4) -0.2094(5) 0.4168(4) 0.038(1) Uani 1.00 1 d .
C(25) C -0.0067(6) -0.3305(6) 0.3879(4) 0.047(1) Uani 1.00 1 d .
C(26) C -0.0290(6) -0.3850(6) 0.4468(5) 0.054(2) Uani 1.00 1 d .
C(27) C -0.0010(6) -0.3195(6) 0.5343(5) 0.053(2) Uani 1.00 1 d .
C(28) C 0.0508(6) -0.1999(6) 0.5634(4) 0.052(1) Uani 1.00 1 d .
C(29) C 0.0750(5) -0.1427(5) 0.5051(4) 0.043(1) Uani 1.00 1 d .
C(30) C -0.5651(4) 0.0610(5) 0.1787(3) 0.036(1) Uani 1.00 1 d .
C(31) C -0.6462(5) -0.0224(6) 0.1036(4) 0.048(1) Uani 1.00 1 d .
C(32) C -0.7486(5) -0.0261(7) 0.0877(4) 0.055(2) Uani 1.00 1 d .
C(33) C -0.7709(5) 0.0535(7) 0.1465(5) 0.056(2) Uani 1.00 1 d .
C(34) C -0.6909(6) 0.1379(7) 0.2199(5) 0.056(2) Uani 1.00 1 d .
C(35) C -0.5877(5) 0.1416(5) 0.2366(4) 0.044(1) Uani 1.00 1 d .
C(36) C -0.4403(5) -0.0638(5) 0.1369(3) 0.039(1) Uani 1.00 1 d .
C(37) C -0.5317(5) -0.1685(5) 0.1402(4) 0.045(1) Uani 1.00 1 d .
C(38) C -0.5414(6) -0.2730(6) 0.0942(4) 0.053(1) Uani 1.00 1 d .
C(39) C -0.4612(7) -0.2766(6) 0.0430(5) 0.060(2) Uani 1.00 1 d .
C(40) C -0.3711(6) -0.1739(7) 0.0386(4) 0.059(2) Uani 1.00 1 d .
C(41) C -0.3596(5) -0.0677(6) 0.0858(4) 0.048(1) Uani 1.00 1 d .
C(42) C -0.3857(4) 0.1101(5) 0.3126(3) 0.033(1) Uani 1.00 1 d .
C(43) C -0.4197(5) 0.0217(5) 0.3454(4) 0.039(1) Uani 1.00 1 d .
C(44) C -0.3908(6) 0.0517(6) 0.4331(4) 0.050(1) Uani 1.00 1 d .
C(45) C -0.3301(6) 0.1675(7) 0.4878(4) 0.052(2) Uani 1.00 1 d .
C(46) C -0.2955(5) 0.2561(6) 0.4556(4) 0.051(2) Uani 1.00 1 d .
C(47) C -0.3241(5) 0.2277(5) 0.3679(4) 0.044(1) Uani 1.00 1 d .
C(48) C -0.3186(5) 0.1880(5) 0.1703(4) 0.039(1) Uani 1.00 1 d .
C(49) C -0.2014(5) 0.2294(6) 0.1966(4) 0.054(2) Uani 1.00 1 d .
C(50) C -0.1167(6) 0.3196(7) 0.1759(5) 0.067(2) Uani 1.00 1 d .
C(51) C -0.1475(6) 0.3727(7) 0.1305(5) 0.066(2) Uani 1.00 1 d .
C(52) C -0.2631(7) 0.3310(6) 0.1028(5) 0.059(2) Uani 1.00 1 d .
C(53) C -0.3492(5) 0.2382(5) 0.1231(4) 0.044(1) Uani 1.00 1 d .
C(54) C 0.6658(5) 0.4854(7) 0.3202(5) 0.06844(2) Uiso 1.00 1 d .
C(55) C 0.7170(10) 0.6097(9) 0.1028(7) 0.09756(4) Uiso 1.00 1 d .
H(1) H -0.1612 -0.2378 0.3870 0.0513 Uiso 1.00 1 calc .
H(2) H -0.3319 -0.2405 0.3540 0.0618 Uiso 1.00 1 calc .
H(3) H -0.3438 -0.1506 0.2614 0.0669 Uiso 1.00 1 calc .
H(4) H -0.1799 -0.0459 0.2072 0.0627 Uiso 1.00 1 calc .
H(5) H -0.0068 -0.0397 0.2412 0.0535 Uiso 1.00 1 calc .
H(6) H 0.3058 -0.0294 0.3951 0.0549 Uiso 1.00 1 calc .
H(7) H 0.4594 0.1654 0.4648 0.0658 Uiso 1.00 1 calc .
H(8) H 0.4268 0.3218 0.4940 0.0620 Uiso 1.00 1 calc .
H(9) H 0.2398 0.2840 0.4594 0.0625 Uiso 1.00 1 calc .
H(10) H 0.0827 0.0878 0.3937 0.0541 Uiso 1.00 1 calc .
H(11) H -0.0168 -0.2206 0.1570 0.0554 Uiso 1.00 1 calc .
H(12) H 0.0185 -0.3313 0.0343 0.0639 Uiso 1.00 1 calc .
H(13) H 0.1441 -0.3973 0.0502 0.0577 Uiso 1.00 1 calc .
H(14) H 0.2401 -0.3480 0.1869 0.0538 Uiso 1.00 1 calc .
H(15) H 0.2048 -0.2378 0.3101 0.0537 Uiso 1.00 1 calc .
H(16) H -0.0271 -0.3762 0.3271 0.0566 Uiso 1.00 1 calc .
H(17) H -0.0641 -0.4699 0.4264 0.0649 Uiso 1.00 1 calc .
H(18) H -0.0184 -0.3589 0.5748 0.0632 Uiso 1.00 1 calc .
H(19) H 0.0712 -0.1548 0.6243 0.0628 Uiso 1.00 1 calc .
H(20) H 0.1124 -0.0584 0.5249 0.0527 Uiso 1.00 1 calc .
H(21) H -0.6303 -0.0777 0.0632 0.0572 Uiso 1.00 1 calc .
H(22) H -0.8048 -0.0832 0.0356 0.0665 Uiso 1.00 1 calc .
H(23) H -0.8430 0.0503 0.1356 0.0667 Uiso 1.00 1 calc .
H(24) H -0.7064 0.1941 0.2597 0.0668 Uiso 1.00 1 calc .
H(25) H -0.5314 0.2006 0.2885 0.0530 Uiso 1.00 1 calc .
H(26) H -0.5879 -0.1656 0.1756 0.0546 Uiso 1.00 1 calc .
H(27) H -0.6046 -0.3453 0.0974 0.0638 Uiso 1.00 1 calc .
H(28) H -0.4682 -0.3509 0.0107 0.0713 Uiso 1.00 1 calc .
H(29) H -0.3169 -0.1769 0.0023 0.0718 Uiso 1.00 1 calc .
H(30) H -0.2958 0.0046 0.0838 0.0577 Uiso 1.00 1 calc .
H(31) H -0.4629 -0.0597 0.3071 0.0474 Uiso 1.00 1 calc .
H(32) H -0.4136 -0.0095 0.4563 0.0617 Uiso 1.00 1 calc .
H(33) H -0.3109 0.1881 0.5490 0.0626 Uiso 1.00 1 calc .
H(34) H -0.2522 0.3371 0.4934 0.0620 Uiso 1.00 1 calc .
H(35) H -0.3016 0.2895 0.3452 0.0530 Uiso 1.00 1 calc .
H(36) H -0.1802 0.1944 0.2291 0.0659 Uiso 1.00 1 calc .
H(37) H -0.0360 0.3464 0.1924 0.0802 Uiso 1.00 1 calc .
H(38) H -0.0884 0.4395 0.1192 0.0789 Uiso 1.00 1 calc .
H(39) H -0.2843 0.3653 0.0693 0.0713 Uiso 1.00 1 calc .
H(40) H -0.4297 0.2093 0.1045 0.0536 Uiso 1.00 1 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Tc Tc -1.439 0.759
;International Tables for Crystallography
(1992, 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_publ_flag
N(1) Tc(1) C(1) 99.8(3) yes
N(1) Tc(1) C(2) 97.7(3) yes
N(1) Tc(1) C(3) 99.8(3) yes
N(1) Tc(1) C(4) 97.9(3) yes
C(1) Tc(1) C(2) 89.3(2) yes
C(1) Tc(1) C(3) 160.4(3) yes
C(1) Tc(1) C(4) 86.6(2) yes
C(2) Tc(1) C(3) 88.6(2) yes
C(2) Tc(1) C(4) 164.3(3) yes
C(3) Tc(1) C(4) 90.2(2) yes
C(6) P(1) C(12) 109.2(3) yes
C(6) P(1) C(18) 110.1(3) yes
C(6) P(1) C(24) 108.9(3) yes
C(12) P(1) C(18) 111.9(2) yes
C(12) P(1) C(24) 109.3(3) yes
C(18) P(1) C(24) 107.3(3) yes
C(30) P(2) C(36) 108.7(3) yes
C(30) P(2) C(42) 109.8(3) yes
C(30) P(2) C(48) 110.0(3) yes
C(36) P(2) C(42) 110.8(3) yes
C(36) P(2) C(48) 110.0(3) yes
C(42) P(2) C(48) 107.5(2) yes
O(3) O(2) C(54) 74(1) yes
O(2) O(3) C(54) 74(1) yes
O(5) O(4) C(55) 63(1) yes
O(4) O(5) C(55) 62(1) yes
Tc(1) C(1) N(2) 177.7(8) yes
Tc(1) C(2) N(3) 176.9(7) yes
Tc(1) C(3) N(4) 179.3(5) yes
Tc(1) C(4) N(5) 176.6(7) yes
P(1) C(6) C(7) 120.2(6) yes
P(1) C(6) C(11) 120.2(4) yes
C(7) C(6) C(11) 119.6(6) yes
C(6) C(7) C(8) 119.5(7) yes
C(6) C(7) H(1) 120.2 no
C(8) C(7) H(1) 120.3 no
C(7) C(8) C(9) 121.0(6) yes
C(7) C(8) H(2) 119.2 no
C(9) C(8) H(2) 119.9 no
C(8) C(9) C(10) 119.9(8) yes
C(8) C(9) H(3) 119.9 no
C(10) C(9) H(3) 120.1 no
C(9) C(10) C(11) 119.8(8) yes
C(9) C(10) H(4) 119.8 no
C(11) C(10) H(4) 120.4 no
C(6) C(11) C(10) 120.1(6) yes
C(6) C(11) H(5) 120.1 no
C(10) C(11) H(5) 119.8 no
P(1) C(12) C(13) 119.0(5) yes
P(1) C(12) C(17) 120.7(4) yes
C(13) C(12) C(17) 120.2(5) yes
C(12) C(13) C(14) 119.7(7) yes
C(12) C(13) H(6) 120.0 no
C(14) C(13) H(6) 120.4 no
C(13) C(14) C(15) 120.4(7) yes
C(13) C(14) H(7) 120.0 no
C(15) C(14) H(7) 119.6 no
C(14) C(15) C(16) 119.9(5) yes
C(14) C(15) H(8) 120.2 no
C(16) C(15) H(8) 120.0 no
C(15) C(16) C(17) 120.1(8) yes
C(15) C(16) H(9) 119.6 no
C(17) C(16) H(9) 120.3 no
C(12) C(17) C(16) 119.7(7) yes
C(12) C(17) H(10) 120.5 no
C(16) C(17) H(10) 119.8 no
P(1) C(18) C(19) 121.6(6) yes
P(1) C(18) C(23) 119.0(4) yes
C(19) C(18) C(23) 119.4(6) yes
C(18) C(19) C(20) 120.2(8) yes
C(18) C(19) H(11) 120.0 no
C(20) C(19) H(11) 119.8 no
C(19) C(20) C(21) 119.8(7) yes
C(19) C(20) H(12) 120.1 no
C(21) C(20) H(12) 120.1 no
C(20) C(21) C(22) 120.5(7) yes
C(20) C(21) H(13) 119.7 no
C(22) C(21) H(13) 119.7 no
C(21) C(22) C(23) 119.7(8) yes
C(21) C(22) H(14) 120.0 no
C(23) C(22) H(14) 120.3 no
C(18) C(23) C(22) 120.3(6) yes
C(18) C(23) H(15) 119.8 no
C(22) C(23) H(15) 119.9 no
P(1) C(24) C(25) 120.2(4) yes
P(1) C(24) C(29) 119.3(5) yes
C(25) C(24) C(29) 120.3(7) yes
C(24) C(25) C(26) 119.6(6) yes
C(24) C(25) H(16) 120.1 no
C(26) C(25) H(16) 120.2 no
C(25) C(26) C(27) 120.2(7) yes
C(25) C(26) H(17) 119.4 no
C(27) C(26) H(17) 120.4 no
C(26) C(27) C(28) 120.5(8) yes
C(26) C(27) H(18) 119.4 no
C(28) C(27) H(18) 120.1 no
C(27) C(28) C(29) 120.3(6) yes
C(27) C(28) H(19) 120.1 no
C(29) C(28) H(19) 119.6 no
C(24) C(29) C(28) 119.0(6) yes
C(24) C(29) H(20) 120.0 no
C(28) C(29) H(20) 121.0 no
P(2) C(30) C(31) 121.2(5) yes
P(2) C(30) C(35) 119.2(4) yes
C(31) C(30) C(35) 119.4(7) yes
C(30) C(31) C(32) 119.9(7) yes
C(30) C(31) H(21) 119.6 no
C(32) C(31) H(21) 120.5 no
C(31) C(32) C(33) 120.1(5) yes
C(31) C(32) H(22) 120.3 no
C(33) C(32) H(22) 119.6 no
C(32) C(33) C(34) 120.8(8) yes
C(32) C(33) H(23) 120.0 no
C(34) C(33) H(23) 119.2 no
C(33) C(34) C(35) 119.4(8) yes
C(33) C(34) H(24) 120.3 no
C(35) C(34) H(24) 120.3 no
C(30) C(35) C(34) 120.3(5) yes
C(30) C(35) H(25) 120.0 no
C(34) C(35) H(25) 119.7 no
P(2) C(36) C(37) 119.6(5) yes
P(2) C(36) C(41) 121.0(5) yes
C(37) C(36) C(41) 119.4(6) yes
C(36) C(37) C(38) 120.2(6) yes
C(36) C(37) H(26) 119.3 no
C(38) C(37) H(26) 120.5 no
C(37) C(38) C(39) 120.2(6) yes
C(37) C(38) H(27) 119.8 no
C(39) C(38) H(27) 120.1 no
C(38) C(39) C(40) 120.2(8) yes
C(38) C(39) H(28) 119.9 no
C(40) C(39) H(28) 120.0 no
C(39) C(40) C(41) 120.1(8) yes
C(39) C(40) H(29) 119.9 no
C(41) C(40) H(29) 120.0 no
C(36) C(41) C(40) 119.9(6) yes
C(36) C(41) H(30) 119.7 no
C(40) C(41) H(30) 120.4 no
P(2) C(42) C(43) 120.1(3) yes
P(2) C(42) C(47) 119.7(5) yes
C(43) C(42) C(47) 120.2(5) yes
C(42) C(43) C(44) 119.3(5) yes
C(42) C(43) H(31) 120.2 no
C(44) C(43) H(31) 120.6 no
C(43) C(44) C(45) 120.6(8) yes
C(43) C(44) H(32) 119.7 no
C(45) C(44) H(32) 119.7 no
C(44) C(45) C(46) 120.4(6) yes
C(44) C(45) H(33) 120.4 no
C(46) C(45) H(33) 119.1 no
C(45) C(46) C(47) 119.7(5) yes
C(45) C(46) H(34) 120.7 no
C(47) C(46) H(34) 119.6 no
C(42) C(47) C(46) 119.7(7) yes
C(42) C(47) H(35) 120.3 no
C(46) C(47) H(35) 120.0 no
P(2) C(48) C(49) 119.9(6) yes
P(2) C(48) C(53) 120.4(4) yes
C(49) C(48) C(53) 119.7(6) yes
C(48) C(49) C(50) 120.2(9) yes
C(48) C(49) H(36) 119.7 no
C(50) C(49) H(36) 120.1 no
C(49) C(50) C(51) 120.0(7) yes
C(49) C(50) H(37) 120.2 no
C(51) C(50) H(37) 119.8 no
C(50) C(51) C(52) 120.1(7) yes
C(50) C(51) H(38) 120.5 no
C(52) C(51) H(38) 119.4 no
C(51) C(52) C(53) 119.7(9) yes
C(51) C(52) H(39) 120.1 no
C(53) C(52) H(39) 120.2 no
C(48) C(53) C(52) 120.2(6) yes
C(48) C(53) H(40) 119.8 no
C(52) C(53) H(40) 120.1 no
O(2) C(54) O(3) 31.4(7) yes
O(4) C(55) O(5) 54(1) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Tc(1) O(1) 2.462(6) yes
Tc(1) N(1) 1.612(7) yes
Tc(1) C(1) 2.103(6) yes
Tc(1) C(2) 2.078(6) yes
Tc(1) C(3) 2.104(6) yes
Tc(1) C(4) 2.080(6) yes
P(1) C(6) 1.786(7) yes
P(1) C(12) 1.794(4) yes
P(1) C(18) 1.801(6) yes
P(1) C(24) 1.796(8) yes
P(2) C(30) 1.789(7) yes
P(2) C(36) 1.785(7) yes
P(2) C(42) 1.798(6) yes
P(2) C(48) 1.777(6) yes
O(1) C(5) 1.40(1) yes
O(2) O(3) 0.79(2) yes
O(2) C(54) 1.459(9) yes
O(3) C(54) 1.46(2) yes
O(4) O(5) 1.32(3) yes
O(4) C(55) 1.46(2) yes
O(5) C(55) 1.46(2) yes
N(2) C(1) 1.150(9) yes
N(3) C(2) 1.172(8) yes
N(4) C(3) 1.140(9) yes
N(5) C(4) 1.170(8) yes
C(6) C(7) 1.383(8) yes
C(6) C(11) 1.40(1) yes
C(7) C(8) 1.38(1) yes
C(7) H(1) 0.960 no
C(8) C(9) 1.37(1) yes
C(8) H(2) 0.963 no
C(9) C(10) 1.385(10) yes
C(9) H(3) 0.961 no
C(10) C(11) 1.38(1) yes
C(10) H(4) 0.964 no
C(11) H(5) 0.964 no
C(12) C(13) 1.388(9) yes
C(12) C(17) 1.37(1) yes
C(13) C(14) 1.379(7) yes
C(13) H(6) 0.961 no
C(14) C(15) 1.39(1) yes
C(14) H(7) 0.958 no
C(15) C(16) 1.37(1) yes
C(15) H(8) 0.960 no
C(16) C(17) 1.399(7) yes
C(16) H(9) 0.963 no
C(17) H(10) 0.962 no
C(18) C(19) 1.378(9) yes
C(18) C(23) 1.38(1) yes
C(19) C(20) 1.38(1) yes
C(19) H(11) 0.961 no
C(20) C(21) 1.38(1) yes
C(20) H(12) 0.962 no
C(21) C(22) 1.372(10) yes
C(21) H(13) 0.959 no
C(22) C(23) 1.382(9) yes
C(22) H(14) 0.960 no
C(23) H(15) 0.964 no
C(24) C(25) 1.384(9) yes
C(24) C(29) 1.394(8) yes
C(25) C(26) 1.37(1) yes
C(25) H(16) 0.959 no
C(26) C(27) 1.381(9) yes
C(26) H(17) 0.970 no
C(27) C(28) 1.36(1) yes
C(27) H(18) 0.962 no
C(28) C(29) 1.39(1) yes
C(28) H(19) 0.960 no
C(29) H(20) 0.962 no
C(30) C(31) 1.387(7) yes
C(30) C(35) 1.393(10) yes
C(31) C(32) 1.37(1) yes
C(31) H(21) 0.962 no
C(32) C(33) 1.38(1) yes
C(32) H(22) 0.960 no
C(33) C(34) 1.367(8) yes
C(33) H(23) 0.961 no
C(34) C(35) 1.38(1) yes
C(34) H(24) 0.963 no
C(35) H(25) 0.963 no
C(36) C(37) 1.397(8) yes
C(36) C(41) 1.390(9) yes
C(37) C(38) 1.36(1) yes
C(37) H(26) 0.966 no
C(38) C(39) 1.39(1) yes
C(38) H(27) 0.970 no
C(39) C(40) 1.38(1) yes
C(39) H(28) 0.963 no
C(40) C(41) 1.37(1) yes
C(40) H(29) 0.955 no
C(41) H(30) 0.966 no
C(42) C(43) 1.385(10) yes
C(42) C(47) 1.391(7) yes
C(43) C(44) 1.380(9) yes
C(43) H(31) 0.963 no
C(44) C(45) 1.371(9) yes
C(44) H(32) 0.965 no
C(45) C(46) 1.38(1) yes
C(45) H(33) 0.962 no
C(46) C(47) 1.383(9) yes
C(46) H(34) 0.957 no
C(47) H(35) 0.967 no
C(48) C(49) 1.395(9) yes
C(48) C(53) 1.38(1) yes
C(49) C(50) 1.37(1) yes
C(49) H(36) 0.959 no
C(50) C(51) 1.40(2) yes
C(50) H(37) 0.961 no
C(51) C(52) 1.38(1) yes
C(51) H(38) 0.963 no
C(52) C(53) 1.396(10) yes
C(52) H(39) 0.964 no
C(53) H(40) 0.959 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(1) C(34) 3.46(1) 1_655
O(2) N(4) 2.715(9) 2_666
O(2) C(35) 3.354(9) 1_655
O(3) N(4) 2.79(2) 2_666
O(3) C(15) 3.52(2) 2_666
O(4) N(2) 2.79(2) 2_665
O(4) C(38) 2.93(2) 2_555
O(4) C(39) 2.98(2) 2_555
O(5) N(2) 2.70(1) 2_665
O(5) C(52) 3.16(2) 1_655
O(5) C(38) 3.401(9) 2_555
O(5) C(20) 3.42(1) 1_665
O(5) C(19) 3.450(9) 1_665
O(6) O(7) 2.83(1) 2_775
O(6) N(2) 3.06(1) 2_665
O(6) C(33) 3.537(9) 1_765
O(6) C(19) 3.54(1) 1_665
O(6) C(32) 3.57(1) 1_765
O(7) N(5) 2.862(8) 2_665
O(7) C(41) 3.32(1) 2_665
O(7) C(40) 3.501(9) 2_665
O(7) C(32) 3.56(1) 1_765
O(7) C(10) 3.58(1) 2_665
N(1) C(26) 3.54(1) 1_565
N(1) C(25) 3.58(1) 1_565
N(2) C(22) 3.46(1) 1_565
N(2) C(55) 3.53(1) 2_665
N(3) C(43) 3.336(9) 1_665
N(3) C(9) 3.521(10) 1_665
N(3) C(8) 3.54(1) 1_665
N(3) C(44) 3.588(9) 1_665
N(4) C(54) 3.27(1) 2_666
N(4) C(15) 3.472(7) 2_666
N(5) C(28) 3.469(10) 2_556
C(1) C(22) 3.39(1) 1_565
C(3) C(46) 3.56(1) 2_566
C(14) C(35) 3.53(1) 1_655
C(20) C(32) 3.58(1) 1_655
C(22) C(37) 3.513(9) 1_655
C(32) C(41) 3.57(1) 2_455
