#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/09/4330983.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_4330983
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         'C55 H46 N5 O P2 Re '
_chemical_formula_sum            'C55 H46 N5 O P2 Re'
_chemical_formula_weight         1041.16
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                64.77(1)
_cell_angle_beta                 81.19(1)
_cell_angle_gamma                80.08(1)
_cell_formula_units_Z            1
_cell_length_a                   9.003(3)
_cell_length_b                   11.174(3)
_cell_length_c                   13.030(5)
_cell_measurement_reflns_used    11603
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1163.4(7)
_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    SIR92
_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  0.037
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11593
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             524.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_refine_diff_density_max         5.625
_refine_diff_density_min         -0.95
_refine_ls_abs_structure_details Flack
_refine_ls_abs_structure_Flack   0.114(7)
_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   1.092
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8689
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          -0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0830P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                8612
_reflns_number_total             8689
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic202243d_si_002_4.cif
_cod_data_source_block           (PPh4)2[ReN(CN)4(acetone)]
_cod_original_cell_volume        1163(2)
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C55 H46 N5 O P2 Re '
_cod_database_code               4330983
loop_
_symmetry_equiv_pos_as_xyz
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
Re(1) Re 0.0070 1.6334 0.6457 0.02051(9) Uani 1.00 1 d
P(1) P 0.4038(2) 1.2773(2) 0.3744(2) 0.0168(3) Uani 1.00 1 d
P(2) P 0.7033(2) 0.9283(2) -0.0569(2) 0.0159(3) Uani 1.00 1 d
O(1) O 0.2882(7) 1.5268(6) 0.6588(5) 0.029(1) Uani 1.00 1 d
N(1) N -0.166(1) 1.7029(10) 0.6349(8) 0.04224(3) Uiso 1.00 1 d
N(2) N 0.162(1) 1.8781(9) 0.4389(8) 0.038(2) Uani 1.00 1 d
N(3) N 0.0938(9) 1.7080(8) 0.8422(6) 0.030(2) Uani 1.00 1 d
N(4) N -0.037(1) 1.3440(10) 0.8587(8) 0.042(2) Uani 1.00 1 d
N(5) N 0.0314(9) 1.5003(8) 0.4643(6) 0.030(2) Uani 1.00 1 d
C(1) C 0.109(1) 1.793(1) 0.5130(9) 0.033(2) Uani 1.00 1 d
C(2) C 0.066(1) 1.6843(9) 0.7714(7) 0.023(2) Uani 1.00 1 d
C(3) C -0.022(1) 1.4463(9) 0.7817(8) 0.024(2) Uani 1.00 1 d
C(4) C 0.024(1) 1.5459(10) 0.5285(8) 0.026(2) Uani 1.00 1 d
C(5) C 0.4108(9) 1.5611(9) 0.6578(7) 0.027(2) Uani 1.00 1 d
C(6) C 0.4357(10) 1.6974(10) 0.6374(9) 0.035(2) Uani 1.00 1 d
C(7) C 0.552(1) 1.459(1) 0.6781(10) 0.039(2) Uani 1.00 1 d
C(8) C 0.2493(8) 1.3247(8) 0.2876(6) 0.017(1) Uani 1.00 1 d
C(9) C 0.1349(10) 1.2424(9) 0.3203(7) 0.026(2) Uani 1.00 1 d
C(10) C 0.0159(10) 1.276(1) 0.2529(9) 0.031(2) Uani 1.00 1 d
C(11) C 0.013(1) 1.383(1) 0.1527(9) 0.037(2) Uani 1.00 1 d
C(12) C 0.129(1) 1.4711(10) 0.1159(9) 0.035(2) Uani 1.00 1 d
C(13) C 0.2457(10) 1.4367(10) 0.1850(7) 0.028(2) Uani 1.00 1 d
C(14) C 0.551(1) 1.1772(10) 0.3293(8) 0.020(2) Uani 1.00 1 d
C(15) C 0.602(1) 1.2253(10) 0.2123(8) 0.030(2) Uani 1.00 1 d
C(16) C 0.722(2) 1.154(2) 0.174(1) 0.043(4) Uani 1.00 1 d
C(17) C 0.790(1) 1.035(1) 0.2498(10) 0.040(2) Uani 1.00 1 d
C(18) C 0.743(1) 0.985(1) 0.366(1) 0.040(2) Uani 1.00 1 d
C(19) C 0.622(1) 1.059(1) 0.4044(8) 0.031(2) Uani 1.00 1 d
C(20) C 0.4793(10) 1.4216(9) 0.3618(7) 0.020(1) Uani 1.00 1 d
C(21) C 0.6338(9) 1.4117(9) 0.3692(7) 0.024(2) Uani 1.00 1 d
C(22) C 0.693(1) 1.517(1) 0.3753(9) 0.034(2) Uani 1.00 1 d
C(23) C 0.595(1) 1.630(1) 0.3716(9) 0.037(3) Uani 1.00 1 d
C(24) C 0.442(1) 1.642(1) 0.3622(8) 0.028(2) Uani 1.00 1 d
C(25) C 0.3830(9) 1.5362(9) 0.3575(7) 0.022(2) Uani 1.00 1 d
C(26) C 0.3382(9) 1.1870(8) 0.5203(7) 0.019(1) Uani 1.00 1 d
C(27) C 0.310(1) 1.2552(9) 0.5929(7) 0.026(2) Uani 1.00 1 d
C(28) C 0.251(1) 1.188(1) 0.7036(8) 0.042(2) Uani 1.00 1 d
C(29) C 0.220(1) 1.057(1) 0.7422(8) 0.042(2) Uani 1.00 1 d
C(30) C 0.245(1) 0.994(1) 0.6705(10) 0.043(3) Uani 1.00 1 d
C(31) C 0.303(1) 1.0594(9) 0.5584(8) 0.029(2) Uani 1.00 1 d
C(32) C 0.5540(9) 1.0173(8) -0.0013(7) 0.021(2) Uani 1.00 1 d
C(33) C 0.469(1) 1.133(1) -0.0738(9) 0.025(2) Uani 1.00 1 d
C(34) C 0.353(1) 1.198(1) -0.026(1) 0.038(2) Uani 1.00 1 d
C(35) C 0.313(1) 1.146(1) 0.090(1) 0.039(3) Uani 1.00 1 d
C(36) C 0.393(1) 1.034(1) 0.1586(9) 0.033(2) Uani 1.00 1 d
C(37) C 0.5133(9) 0.9658(9) 0.1159(7) 0.026(2) Uani 1.00 1 d
C(38) C 0.8593(8) 0.8789(9) 0.0288(7) 0.022(2) Uani 1.00 1 d
C(39) C 0.8670(9) 0.7587(9) 0.1253(8) 0.027(2) Uani 1.00 1 d
C(40) C 0.986(1) 0.725(1) 0.1944(8) 0.036(2) Uani 1.00 1 d
C(41) C 1.0945(10) 0.8101(10) 0.1667(8) 0.031(2) Uani 1.00 1 d
C(42) C 1.086(1) 0.929(1) 0.0696(9) 0.035(2) Uani 1.00 1 d
C(43) C 0.967(1) 0.9659(9) 0.0018(8) 0.025(2) Uani 1.00 1 d
C(44) C 0.7635(9) 1.0306(8) -0.2003(6) 0.019(1) Uani 1.00 1 d
C(45) C 0.7956(10) 1.1611(8) -0.2279(7) 0.024(2) Uani 1.00 1 d
C(46) C 0.858(1) 1.2356(9) -0.3360(8) 0.028(2) Uani 1.00 1 d
C(47) C 0.887(1) 1.183(1) -0.4164(8) 0.034(2) Uani 1.00 1 d
C(48) C 0.858(1) 1.053(1) -0.3904(8) 0.033(2) Uani 1.00 1 d
C(49) C 0.794(1) 0.9771(9) -0.2820(7) 0.024(2) Uani 1.00 1 d
C(50) C 0.6297(10) 0.7859(9) -0.0511(7) 0.022(2) Uani 1.00 1 d
C(51) C 0.477(1) 0.7902(10) -0.0532(8) 0.029(2) Uani 1.00 1 d
C(52) C 0.420(1) 0.683(1) -0.0594(10) 0.040(2) Uani 1.00 1 d
C(53) C 0.517(1) 0.576(1) -0.0615(9) 0.036(2) Uani 1.00 1 d
C(54) C 0.673(1) 0.572(1) -0.0588(8) 0.034(2) Uani 1.00 1 d
C(55) C 0.7301(10) 0.6747(9) -0.0533(7) 0.025(2) Uani 1.00 1 d
H(1) H 0.5391 1.7021 0.6394 0.0422 Uiso 1.00 1 calc
H(2) H 0.4045 1.7594 0.5638 0.0422 Uiso 1.00 1 calc
H(3) H 0.3763 1.7230 0.6936 0.0422 Uiso 1.00 1 calc
H(4) H 0.5383 1.3880 0.7512 0.0483 Uiso 1.00 1 calc
H(5) H 0.5676 1.4249 0.6214 0.0483 Uiso 1.00 1 calc
H(6) H 0.6376 1.5001 0.6750 0.0483 Uiso 1.00 1 calc
H(7) H 0.1377 1.1628 0.3891 0.0313 Uiso 1.00 1 calc
H(8) H -0.0646 1.2214 0.2772 0.0368 Uiso 1.00 1 calc
H(9) H -0.0663 1.4012 0.1058 0.0442 Uiso 1.00 1 calc
H(10) H 0.1254 1.5504 0.0473 0.0425 Uiso 1.00 1 calc
H(11) H 0.3262 1.4911 0.1614 0.0330 Uiso 1.00 1 calc
H(12) H 0.5535 1.3073 0.1600 0.0360 Uiso 1.00 1 calc
H(13) H 0.7556 1.1856 0.0936 0.0534 Uiso 1.00 1 calc
H(14) H 0.8716 0.9866 0.2226 0.0481 Uiso 1.00 1 calc
H(15) H 0.7897 0.9025 0.4175 0.0446 Uiso 1.00 1 calc
H(16) H 0.5896 1.0267 0.4837 0.0374 Uiso 1.00 1 calc
H(17) H 0.6981 1.3346 0.3681 0.0289 Uiso 1.00 1 calc
H(18) H 0.7974 1.5119 0.3821 0.0406 Uiso 1.00 1 calc
H(19) H 0.6365 1.7006 0.3735 0.0440 Uiso 1.00 1 calc
H(20) H 0.3764 1.7198 0.3602 0.0360 Uiso 1.00 1 calc
H(21) H 0.2778 1.5422 0.3510 0.0274 Uiso 1.00 1 calc
H(22) H 0.3329 1.3450 0.5652 0.0312 Uiso 1.00 1 calc
H(23) H 0.2311 1.2330 0.7544 0.0508 Uiso 1.00 1 calc
H(24) H 0.1796 1.0104 0.8186 0.0505 Uiso 1.00 1 calc
H(25) H 0.2233 0.9038 0.6971 0.0510 Uiso 1.00 1 calc
H(26) H 0.3178 1.0160 0.5079 0.0343 Uiso 1.00 1 calc
H(27) H 0.4901 1.1654 -0.1543 0.0306 Uiso 1.00 1 calc
H(28) H 0.2993 1.2798 -0.0744 0.0453 Uiso 1.00 1 calc
H(29) H 0.2290 1.1876 0.1206 0.0456 Uiso 1.00 1 calc
H(30) H 0.3670 1.0018 0.2389 0.0397 Uiso 1.00 1 calc
H(31) H 0.5649 0.8849 0.1660 0.0307 Uiso 1.00 1 calc
H(32) H 0.7926 0.7005 0.1426 0.0318 Uiso 1.00 1 calc
H(33) H 0.9916 0.6412 0.2597 0.0437 Uiso 1.00 1 calc
H(34) H 1.1743 0.7892 0.2143 0.0377 Uiso 1.00 1 calc
H(35) H 1.1627 0.9859 0.0495 0.0431 Uiso 1.00 1 calc
H(36) H 0.9597 1.0498 -0.0623 0.0303 Uiso 1.00 1 calc
H(37) H 0.7738 1.1975 -0.1723 0.0295 Uiso 1.00 1 calc
H(38) H 0.8808 1.3235 -0.3551 0.0330 Uiso 1.00 1 calc
H(39) H 0.9295 1.2364 -0.4909 0.0413 Uiso 1.00 1 calc
H(40) H 0.8806 1.0183 -0.4469 0.0396 Uiso 1.00 1 calc
H(41) H 0.7713 0.8888 -0.2632 0.0289 Uiso 1.00 1 calc
H(42) H 0.4091 0.8651 -0.0506 0.0345 Uiso 1.00 1 calc
H(43) H 0.3140 0.6852 -0.0598 0.0488 Uiso 1.00 1 calc
H(44) H 0.4798 0.5049 -0.0657 0.0428 Uiso 1.00 1 calc
H(45) H 0.7388 0.4959 -0.0616 0.0400 Uiso 1.00 1 calc
H(46) H 0.8358 0.6729 -0.0510 0.0291 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)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Re Re -1.018 7.231
;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)
;
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) Re(1) C(1) 97.6(4) yes
N(1) Re(1) C(2) 100.0(5) yes
N(1) Re(1) C(3) 101.0(4) yes
N(1) Re(1) C(4) 99.8(5) yes
C(1) Re(1) C(2) 92.0(5) yes
C(1) Re(1) C(3) 161.4(4) yes
C(1) Re(1) C(4) 87.0(5) yes
C(2) Re(1) C(3) 84.7(4) yes
C(2) Re(1) C(4) 160.1(4) yes
C(3) Re(1) C(4) 89.8(4) yes
C(8) P(1) C(14) 109.7(5) yes
C(8) P(1) C(20) 110.6(4) yes
C(8) P(1) C(26) 109.3(4) yes
C(14) P(1) C(20) 108.2(5) yes
C(14) P(1) C(26) 110.3(4) yes
C(20) P(1) C(26) 108.8(4) yes
C(32) P(2) C(38) 108.9(5) yes
C(32) P(2) C(44) 110.5(4) yes
C(32) P(2) C(50) 106.9(4) yes
C(38) P(2) C(44) 109.3(4) yes
C(38) P(2) C(50) 111.2(4) yes
C(44) P(2) C(50) 110.0(4) yes
Re(1) C(1) N(2) 177(1) yes
Re(1) C(2) N(3) 177.0(8) yes
Re(1) C(3) N(4) 178(1) yes
Re(1) C(4) N(5) 179.0(7) yes
O(1) C(5) C(6) 125.0(8) yes
O(1) C(5) C(7) 119.5(9) yes
C(6) C(5) C(7) 115.5(8) yes
C(5) C(6) H(1) 111.0 no
C(5) C(6) H(2) 109.6 no
C(5) C(6) H(3) 110.0 no
H(1) C(6) H(2) 108.7 no
H(1) C(6) H(3) 109.4 no
H(2) C(6) H(3) 108.0 no
C(5) C(7) H(4) 109.5 no
C(5) C(7) H(5) 109.7 no
C(5) C(7) H(6) 109.9 no
H(4) C(7) H(5) 109.2 no
H(4) C(7) H(6) 109.1 no
H(5) C(7) H(6) 109.3 no
P(1) C(8) C(9) 119.1(5) yes
P(1) C(8) C(13) 121.5(7) yes
C(9) C(8) C(13) 119.2(8) yes
C(8) C(9) C(10) 120.1(7) yes
C(8) C(9) H(7) 120.4 no
C(10) C(9) H(7) 119.5 no
C(9) C(10) C(11) 120.6(10) yes
C(9) C(10) H(8) 119.9 no
C(11) C(10) H(8) 119.5 no
C(10) C(11) C(12) 121(1) yes
C(10) C(11) H(9) 119.1 no
C(12) C(11) H(9) 119.9 no
C(11) C(12) C(13) 117.3(8) yes
C(11) C(12) H(10) 122.0 no
C(13) C(12) H(10) 120.7 no
C(8) C(13) C(12) 121.6(9) yes
C(8) C(13) H(11) 119.0 no
C(12) C(13) H(11) 119.3 no
P(1) C(14) C(15) 118.0(6) yes
P(1) C(14) C(19) 122.8(8) yes
C(15) C(14) C(19) 119.0(9) yes
C(14) C(15) C(16) 120.2(9) yes
C(14) C(15) H(12) 119.5 no
C(16) C(15) H(12) 120.3 no
C(15) C(16) C(17) 119(1) yes
C(15) C(16) H(13) 120.6 no
C(17) C(16) H(13) 119.4 no
C(16) C(17) C(18) 121(1) yes
C(16) C(17) H(14) 119.4 no
C(18) C(17) H(14) 119.2 no
C(17) C(18) C(19) 118.3(9) yes
C(17) C(18) H(15) 121.0 no
C(19) C(18) H(15) 120.7 no
C(14) C(19) C(18) 121.2(9) yes
C(14) C(19) H(16) 119.4 no
C(18) C(19) H(16) 119.4 no
P(1) C(20) C(21) 118.1(7) yes
P(1) C(20) C(25) 120.7(7) yes
C(21) C(20) C(25) 120.9(10) yes
C(20) C(21) C(22) 119.2(9) yes
C(20) C(21) H(17) 119.4 no
C(22) C(21) H(17) 121.3 no
C(21) C(22) C(23) 119(1) yes
C(21) C(22) H(18) 121.1 no
C(23) C(22) H(18) 119.6 no
C(22) C(23) C(24) 122(1) yes
C(22) C(23) H(19) 118.6 no
C(24) C(23) H(19) 119.3 no
C(23) C(24) C(25) 118(1) yes
C(23) C(24) H(20) 121.1 no
C(25) C(24) H(20) 120.3 no
C(20) C(25) C(24) 119.9(8) yes
C(20) C(25) H(21) 119.9 no
C(24) C(25) H(21) 120.2 no
P(1) C(26) C(27) 118.0(6) yes
P(1) C(26) C(31) 120.9(8) yes
C(27) C(26) C(31) 120.8(8) yes
C(26) C(27) C(28) 118.2(10) yes
C(26) C(27) H(22) 120.4 no
C(28) C(27) H(22) 121.5 no
C(27) C(28) C(29) 120(1) yes
C(27) C(28) H(23) 119.5 no
C(29) C(28) H(23) 120.2 no
C(28) C(29) C(30) 120.4(9) yes
C(28) C(29) H(24) 120.3 no
C(30) C(29) H(24) 119.3 no
C(29) C(30) C(31) 120(1) yes
C(29) C(30) H(25) 120.2 no
C(31) C(30) H(25) 119.3 no
C(26) C(31) C(30) 119(1) yes
C(26) C(31) H(26) 120.1 no
C(30) C(31) H(26) 120.1 no
P(2) C(32) C(33) 121.4(7) yes
P(2) C(32) C(37) 119.1(6) yes
C(33) C(32) C(37) 119.4(8) yes
C(32) C(33) C(34) 119.1(9) yes
C(32) C(33) H(27) 120.5 no
C(34) C(33) H(27) 120.4 no
C(33) C(34) C(35) 120.8(9) yes
C(33) C(34) H(28) 119.6 no
C(35) C(34) H(28) 119.5 no
C(34) C(35) C(36) 119(1) yes
C(34) C(35) H(29) 120.0 no
C(36) C(35) H(29) 120.3 no
C(35) C(36) C(37) 122(1) yes
C(35) C(36) H(30) 118.8 no
C(37) C(36) H(30) 119.1 no
C(32) C(37) C(36) 118.8(7) yes
C(32) C(37) H(31) 120.9 no
C(36) C(37) H(31) 120.4 no
P(2) C(38) C(39) 120.3(7) yes
P(2) C(38) C(43) 119.1(6) yes
C(39) C(38) C(43) 120.5(8) yes
C(38) C(39) C(40) 119.5(9) yes
C(38) C(39) H(32) 119.5 no
C(40) C(39) H(32) 121.0 no
C(39) C(40) C(41) 120.0(8) yes
C(39) C(40) H(33) 119.2 no
C(41) C(40) H(33) 120.7 no
C(40) C(41) C(42) 119.6(9) yes
C(40) C(41) H(34) 120.8 no
C(42) C(41) H(34) 119.6 no
C(41) C(42) C(43) 121(1) yes
C(41) C(42) H(35) 119.3 no
C(43) C(42) H(35) 119.4 no
C(38) C(43) C(42) 119.0(8) yes
C(38) C(43) H(36) 120.8 no
C(42) C(43) H(36) 120.3 no
P(2) C(44) C(45) 119.4(7) yes
P(2) C(44) C(49) 119.9(6) yes
C(45) C(44) C(49) 120.3(7) yes
C(44) C(45) C(46) 119.7(10) yes
C(44) C(45) H(37) 120.1 no
C(46) C(45) H(37) 120.2 no
C(45) C(46) C(47) 119.7(9) yes
C(45) C(46) H(38) 120.2 no
C(47) C(46) H(38) 120.1 no
C(46) C(47) C(48) 121.5(8) yes
C(46) C(47) H(39) 118.3 no
C(48) C(47) H(39) 120.2 no
C(47) C(48) C(49) 119(1) yes
C(47) C(48) H(40) 120.0 no
C(49) C(48) H(40) 120.5 no
C(44) C(49) C(48) 119.2(9) yes
C(44) C(49) H(41) 120.1 no
C(48) C(49) H(41) 120.7 no
P(2) C(50) C(51) 119.4(8) yes
P(2) C(50) C(55) 119.8(7) yes
C(51) C(50) C(55) 120(1) yes
C(50) C(51) C(52) 119.6(10) yes
C(50) C(51) H(42) 120.2 no
C(52) C(51) H(42) 120.3 no
C(51) C(52) C(53) 119(1) yes
C(51) C(52) H(43) 120.0 no
C(53) C(52) H(43) 120.5 no
C(52) C(53) C(54) 120(1) yes
C(52) C(53) H(44) 119.8 no
C(54) C(53) H(44) 119.4 no
C(53) C(54) C(55) 120(1) yes
C(53) C(54) H(45) 119.0 no
C(55) C(54) H(45) 120.5 no
C(50) C(55) C(54) 118.9(9) yes
C(50) C(55) H(46) 119.5 no
C(54) C(55) H(46) 121.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Re(1) O(1) 2.604(6) yes
Re(1) N(1) 1.613(10) yes
Re(1) C(1) 2.112(10) yes
Re(1) C(2) 2.11(1) yes
Re(1) C(3) 2.113(8) yes
Re(1) C(4) 2.11(1) yes
P(1) C(8) 1.793(8) yes
P(1) C(14) 1.78(1) yes
P(1) C(20) 1.79(1) yes
P(1) C(26) 1.791(7) yes
P(2) C(32) 1.782(9) yes
P(2) C(38) 1.792(9) yes
P(2) C(44) 1.781(7) yes
P(2) C(50) 1.80(1) yes
O(1) C(5) 1.23(1) yes
N(2) C(1) 1.14(1) yes
N(3) C(2) 1.13(2) yes
N(4) C(3) 1.17(1) yes
N(5) C(4) 1.14(2) yes
C(5) C(6) 1.48(2) yes
C(5) C(7) 1.52(1) yes
C(6) H(1) 0.946 no
C(6) H(2) 0.963 no
C(6) H(3) 0.955 no
C(7) H(4) 0.952 no
C(7) H(5) 0.950 no
C(7) H(6) 0.951 no
C(8) C(9) 1.39(1) yes
C(8) C(13) 1.388(10) yes
C(9) C(10) 1.39(1) yes
C(9) H(7) 0.956 no
C(10) C(11) 1.35(1) yes
C(10) H(8) 0.953 no
C(11) C(12) 1.44(2) yes
C(11) H(9) 0.954 no
C(12) C(13) 1.39(1) yes
C(12) H(10) 0.953 no
C(13) H(11) 0.955 no
C(14) C(15) 1.41(1) yes
C(14) C(19) 1.39(1) yes
C(15) C(16) 1.39(2) yes
C(15) H(12) 0.956 no
C(16) C(17) 1.38(2) yes
C(16) H(13) 0.967 no
C(17) C(18) 1.39(2) yes
C(17) H(14) 0.952 no
C(18) C(19) 1.41(2) yes
C(18) H(15) 0.951 no
C(19) H(16) 0.954 no
C(20) C(21) 1.39(1) yes
C(20) C(25) 1.40(1) yes
C(21) C(22) 1.40(2) yes
C(21) H(17) 0.955 no
C(22) C(23) 1.39(2) yes
C(22) H(18) 0.951 no
C(23) C(24) 1.39(2) yes
C(23) H(19) 0.943 no
C(24) C(25) 1.40(2) yes
C(24) H(20) 0.957 no
C(25) H(21) 0.952 no
C(26) C(27) 1.42(2) yes
C(26) C(31) 1.37(1) yes
C(27) C(28) 1.38(1) yes
C(27) H(22) 0.957 no
C(28) C(29) 1.40(2) yes
C(28) H(23) 0.966 no
C(29) C(30) 1.36(2) yes
C(29) H(24) 0.951 no
C(30) C(31) 1.39(1) yes
C(30) H(25) 0.961 no
C(31) H(26) 0.953 no
C(32) C(33) 1.41(1) yes
C(32) C(37) 1.40(1) yes
C(33) C(34) 1.39(2) yes
C(33) H(27) 0.952 no
C(34) C(35) 1.38(2) yes
C(34) H(28) 0.954 no
C(35) C(36) 1.34(2) yes
C(35) H(29) 0.945 no
C(36) C(37) 1.40(1) yes
C(36) H(30) 0.954 no
C(37) H(31) 0.951 no
C(38) C(39) 1.40(1) yes
C(38) C(43) 1.39(1) yes
C(39) C(40) 1.40(1) yes
C(39) H(32) 0.950 no
C(40) C(41) 1.39(2) yes
C(40) H(33) 0.958 no
C(41) C(42) 1.39(1) yes
C(41) H(34) 0.954 no
C(42) C(43) 1.38(1) yes
C(42) H(35) 0.955 no
C(43) H(36) 0.954 no
C(44) C(45) 1.42(1) yes
C(44) C(49) 1.40(1) yes
C(45) C(46) 1.38(1) yes
C(45) H(37) 0.954 no
C(46) C(47) 1.38(2) yes
C(46) H(38) 0.955 no
C(47) C(48) 1.40(2) yes
C(47) H(39) 0.959 no
C(48) C(49) 1.39(1) yes
C(48) H(40) 0.954 no
C(49) H(41) 0.961 no
C(50) C(51) 1.38(1) yes
C(50) C(55) 1.41(1) yes
C(51) C(52) 1.41(2) yes
C(51) H(42) 0.956 no
C(52) C(53) 1.36(2) yes
C(52) H(43) 0.949 no
C(53) C(54) 1.40(2) yes
C(53) H(44) 0.944 no
C(54) C(55) 1.37(2) yes
C(54) H(45) 0.959 no
C(55) H(46) 0.953 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
N(1) C(6) 3.59(1) 1_455
N(2) C(31) 3.51(2) 1_565
N(3) C(52) 3.30(2) 1_566
N(3) C(55) 3.37(1) 1_466
N(3) C(30) 3.40(1) 1_565
N(3) C(12) 3.44(1) 1_556
N(4) C(45) 3.36(2) 1_456
N(4) C(46) 3.54(2) 1_456
N(5) C(22) 3.38(1) 1_455
N(5) C(40) 3.38(1) 1_465
N(5) C(46) 3.43(1) 1_456
C(2) C(55) 3.49(1) 1_466
C(7) C(46) 3.43(1) 1_556
C(7) C(45) 3.50(1) 1_556
C(12) C(40) 3.40(2) 1_465
C(13) C(52) 3.56(1) 1_565
C(22) C(39) 3.57(1) 1_565
C(28) C(33) 3.53(2) 1_556
C(28) C(46) 3.57(1) 1_456
C(29) C(46) 3.56(1) 1_456
C(30) C(48) 3.59(2) 1_456
C(30) C(47) 3.59(1) 1_456
C(35) C(42) 3.55(2) 1_455
