#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/11/4321179.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_4321179
loop_
_publ_author_name
'Gabriele Albertin'
'Stefano Antoniutti'
'Alessia Bacchi'
'Emilio Bordignon'
'Francesca Miani'
'Giancarlo Pelizzi'
_publ_section_title
;
 Diazo Complexes of Rhenium: Preparations and Crystal Structures of the
 Bis(dinitrogen), [Re(N2)2{PPh(OEt)2}4][BPh4] and Methyldiazenido
 [ReCl(CH3N2)(CH3NHNH2){PPh(OEt)2}3][BPh4] Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3283
_journal_page_last               3293
_journal_paper_doi               10.1021/ic990970r
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C56 H74 B Cl N4 O6 P3 Re'
_chemical_formula_weight         1224.61
_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-97
_cell_angle_alpha                93.959(5)
_cell_angle_beta                 93.988(5)
_cell_angle_gamma                93.087(5)
_cell_formula_units_Z            2
_cell_length_a                   15.396(5)
_cell_length_b                   16.986(5)
_cell_length_c                   11.560(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      7.46
_cell_measurement_theta_min      4.42
_cell_volume                     3003.4(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Philips PW100 diffractometer'
_diffrn_measurement_method       'θ/2θ scan'
_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    0.0691
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17456
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        28
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.196
_exptl_absorpt_correction_T_max  1.
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1256
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.880
_refine_diff_density_rms         .084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         17456
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          3.883
_refine_ls_shift/su_mean         0.050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                12407
_reflns_number_total             17456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990970r_2.cif
_cod_data_source_block
Compound_[ReCl(CH3N2)(CH3NHNH2){PPh(OEt)2}3]BPh4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] 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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C56 H74 B1 Cl1 N4 O6 P3 Re1'
_cod_database_code               4321179
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re -0.190096(8) 0.237020(7) 0.125439(11) 0.03252(4) Uani 1 d . . .
Cl1 Cl -0.13623(5) 0.17058(5) -0.04678(7) 0.04733(19) Uani 1 d . . .
P1 P -0.08059(5) 0.18925(5) 0.25110(7) 0.03681(18) Uani 1 d . . .
P2 P -0.28640(5) 0.12292(4) 0.14380(7) 0.03909(18) Uani 1 d . . .
P3 P -0.10341(5) 0.35228(4) 0.08164(7) 0.03630(18) Uani 1 d . . .
O1 O -0.06436(15) 0.09679(12) 0.24323(19) 0.0543(6) Uani 1 d . . .
O2 O 0.01299(13) 0.23319(14) 0.24127(19) 0.0534(6) Uani 1 d . . .
O3 O -0.37862(14) 0.14330(13) 0.0821(2) 0.0581(6) Uani 1 d . . .
O4 O -0.30760(15) 0.09511(13) 0.2681(2) 0.0569(6) Uani 1 d . . .
O5 O -0.14891(15) 0.38323(12) -0.03497(19) 0.0517(6) Uani 1 d . . .
O6 O -0.00145(13) 0.35580(12) 0.0615(2) 0.0498(6) Uani 1 d . . .
N1 N -0.23411(16) 0.29167(14) 0.2466(2) 0.0400(6) Uani 1 d . . .
N2 N -0.2549(2) 0.32729(18) 0.3326(3) 0.0664(9) Uani 1 d . . .
N3 N -0.28795(17) 0.27343(16) -0.0096(2) 0.0410(6) Uani 1 d . . .
N4 N -0.3533(2) 0.3238(2) 0.0329(3) 0.0674(9) Uani 1 d D . .
B1 B -0.6109(2) 0.2751(2) -0.3795(3) 0.0462(9) Uani 1 d . . .
C32 C -0.3333(3) 0.3682(3) 0.3406(4) 0.1008(17) Uani 1 d . . .
H01A H -0.3524 0.3840 0.2653 0.151 Uiso 1 calc R . .
H01B H -0.3224 0.4142 0.3938 0.151 Uiso 1 calc R . .
H01C H -0.3778 0.3339 0.3681 0.151 Uiso 1 calc R . .
C1 C -0.4151(3) 0.3391(3) -0.0658(4) 0.0924(16) Uani 1 d . . .
H1A H -0.3859 0.3715 -0.1178 0.139 Uiso 1 calc R . .
H1B H -0.4634 0.3659 -0.0371 0.139 Uiso 1 calc R . .
H1C H -0.4359 0.2898 -0.1066 0.139 Uiso 1 calc R . .
C2 C -0.0260(2) 0.0550(2) 0.1481(3) 0.0616(10) Uani 1 d . . .
H2A H 0.0179 0.0889 0.1168 0.074 Uiso 1 calc R . .
H2B H -0.0704 0.0380 0.0864 0.074 Uiso 1 calc R . .
C3 C 0.0145(3) -0.0152(2) 0.1967(4) 0.0979(16) Uani 1 d . . .
H3A H 0.0580 0.0025 0.2578 0.147 Uiso 1 calc R . .
H3B H 0.0411 -0.0447 0.1362 0.147 Uiso 1 calc R . .
H3C H -0.0297 -0.0482 0.2271 0.147 Uiso 1 calc R . .
C4 C 0.0903(2) 0.2132(3) 0.3108(4) 0.0865(14) Uani 1 d . . .
H4A H 0.0746 0.2027 0.3884 0.104 Uiso 1 calc R . .
H4B H 0.1128 0.1656 0.2760 0.104 Uiso 1 calc R . .
C5 C 0.1563(3) 0.2761(3) 0.3183(5) 0.123(2) Uani 1 d . . .
H5A H 0.1675 0.2902 0.2415 0.185 Uiso 1 calc R . .
H5B H 0.2088 0.2593 0.3564 0.185 Uiso 1 calc R . .
H5C H 0.1369 0.3211 0.3621 0.185 Uiso 1 calc R . .
C6 C -0.09731(19) 0.19982(18) 0.4053(3) 0.0411(7) Uani 1 d . . .
C7 C -0.0875(2) 0.2743(2) 0.4630(3) 0.0594(10) Uani 1 d . . .
H7 H -0.0746 0.3183 0.4222 0.071 Uiso 1 calc R . .
C8 C -0.0970(3) 0.2835(3) 0.5820(3) 0.0770(12) Uani 1 d . . .
H8 H -0.0889 0.3335 0.6208 0.092 Uiso 1 calc R . .
C9 C -0.1181(3) 0.2200(3) 0.6418(3) 0.0761(13) Uani 1 d . . .
H9 H -0.1248 0.2267 0.7212 0.091 Uiso 1 calc R . .
C10 C -0.1295(3) 0.1465(3) 0.5861(3) 0.0723(12) Uani 1 d . . .
H10 H -0.1445 0.1033 0.6274 0.087 Uiso 1 calc R . .
C11 C -0.1189(2) 0.1358(2) 0.4684(3) 0.0564(9) Uani 1 d . . .
H11 H -0.1262 0.0853 0.4312 0.068 Uiso 1 calc R . .
C12 C -0.4543(2) 0.0897(2) 0.0663(4) 0.0857(14) Uani 1 d . . .
H12A H -0.4607 0.0615 0.1357 0.103 Uiso 1 calc R . .
H12B H -0.4488 0.0514 0.0015 0.103 Uiso 1 calc R . .
C13 C -0.5314(3) 0.1364(3) 0.0432(6) 0.140(3) Uani 1 d . . .
H13A H -0.5469 0.1622 0.1147 0.210 Uiso 1 calc R . .
H13B H -0.5794 0.1019 0.0099 0.210 Uiso 1 calc R . .
H13C H -0.5178 0.1754 -0.0101 0.210 Uiso 1 calc R . .
C14 C -0.3499(3) 0.1413(2) 0.3556(4) 0.0800(13) Uani 1 d . . .
H14A H -0.3808 0.1828 0.3203 0.096 Uiso 1 calc R . .
H14B H -0.3068 0.1655 0.4144 0.096 Uiso 1 calc R . .
C15 C -0.4126(3) 0.0865(3) 0.4096(4) 0.1080(18) Uani 1 d . . .
H15A H -0.4555 0.0635 0.3510 0.162 Uiso 1 calc R . .
H15B H -0.4410 0.1156 0.4688 0.162 Uiso 1 calc R . .
H15C H -0.3814 0.0453 0.4437 0.162 Uiso 1 calc R . .
C16 C -0.2643(2) 0.02721(17) 0.0769(3) 0.0452(8) Uani 1 d . . .
C17 C -0.2689(2) 0.0155(2) -0.0443(3) 0.0584(9) Uani 1 d . . .
H17 H -0.2854 0.0560 -0.0898 0.070 Uiso 1 calc R . .
C18 C -0.2488(3) -0.0569(2) -0.0968(4) 0.0756(12) Uani 1 d . . .
H18 H -0.2514 -0.0643 -0.1775 0.091 Uiso 1 calc R . .
C19 C -0.2253(3) -0.1168(3) -0.0309(5) 0.0885(15) Uani 1 d . . .
H19 H -0.2126 -0.1651 -0.0666 0.106 Uiso 1 calc R . .
C20 C -0.2205(3) -0.1060(2) 0.0883(5) 0.0844(14) Uani 1 d . . .
H20 H -0.2038 -0.1469 0.1329 0.101 Uiso 1 calc R . .
C21 C -0.2401(2) -0.03466(19) 0.1425(4) 0.0623(10) Uani 1 d . . .
H21 H -0.2372 -0.0281 0.2232 0.075 Uiso 1 calc R . .
C22 C -0.1171(3) 0.4534(2) -0.0889(4) 0.0733(12) Uani 1 d . . .
H22A H -0.0664 0.4417 -0.1309 0.088 Uiso 1 calc R . .
H22B H -0.1004 0.4958 -0.0297 0.088 Uiso 1 calc R . .
C23 C -0.1870(3) 0.4774(3) -0.1688(4) 0.1008(17) Uani 1 d . . .
H23A H -0.2027 0.4353 -0.2275 0.151 Uiso 1 calc R . .
H23B H -0.1672 0.5237 -0.2048 0.151 Uiso 1 calc R . .
H23C H -0.2368 0.4889 -0.1265 0.151 Uiso 1 calc R . .
C24 C 0.0433(3) 0.2971(2) -0.0057(4) 0.0855(14) Uani 1 d . . .
H24A H 0.0498 0.2513 0.0391 0.103 Uiso 1 calc R A 1
H24B H 0.0071 0.2803 -0.0761 0.103 Uiso 1 calc R A 1
C25 C 0.1235(6) 0.3228(6) -0.0358(11) 0.098(4) Uani 0.50 d P B 1
H25A H 0.1202 0.3744 -0.0644 0.147 Uiso 0.50 calc PR B 1
H25B H 0.1423 0.2867 -0.0954 0.147 Uiso 0.50 calc PR B 1
H25C H 0.1644 0.3253 0.0311 0.147 Uiso 0.50 calc PR B 1
C25 C 0.0621(9) 0.3129(6) -0.1109(9) 0.103(4) Uani 0.50 d P B 2
H25A H 0.0092 0.3195 -0.1574 0.155 Uiso 0.50 calc PR B 2
H25B H 0.0920 0.2701 -0.1453 0.155 Uiso 0.50 calc PR B 2
H25C H 0.0987 0.3607 -0.1070 0.155 Uiso 0.50 calc PR B 2
C26 C -0.10269(19) 0.43539(16) 0.1888(3) 0.0395(7) Uani 1 d . . .
C27 C -0.1766(2) 0.47861(19) 0.1944(3) 0.0574(9) Uani 1 d . . .
H27 H -0.2245 0.4653 0.1420 0.069 Uiso 1 calc R . .
C28 C -0.1796(3) 0.5402(2) 0.2758(4) 0.0771(13) Uani 1 d . . .
H28 H -0.2291 0.5693 0.2779 0.093 Uiso 1 calc R . .
C29 C -0.1100(4) 0.5591(2) 0.3538(4) 0.0838(14) Uani 1 d . . .
H29 H -0.1123 0.6011 0.4092 0.101 Uiso 1 calc R . .
C30 C -0.0359(3) 0.5165(2) 0.3517(3) 0.0729(12) Uani 1 d . . .
H30 H 0.0111 0.5298 0.4057 0.088 Uiso 1 calc R . .
C31 C -0.0321(2) 0.45379(19) 0.2685(3) 0.0529(9) Uani 1 d . . .
H31 H 0.0172 0.4246 0.2666 0.063 Uiso 1 calc R . .
C100 C -0.6948(2) 0.2111(2) -0.4009(3) 0.0492(8) Uani 1 d . . .
C101 C -0.7783(2) 0.2267(2) -0.3671(3) 0.0574(9) Uani 1 d . . .
H101 H -0.7856 0.2746 -0.3259 0.069 Uiso 1 calc R . .
C102 C -0.8508(3) 0.1744(3) -0.3918(4) 0.0739(12) Uani 1 d . . .
H102 H -0.9045 0.1877 -0.3668 0.089 Uiso 1 calc R . .
C103 C -0.8434(3) 0.1031(3) -0.4530(4) 0.0845(14) Uani 1 d . . .
H103 H -0.8915 0.0676 -0.4687 0.101 Uiso 1 calc R . .
C104 C -0.7634(3) 0.0852(3) -0.4908(4) 0.0867(14) Uani 1 d . . .
H104 H -0.7576 0.0379 -0.5344 0.104 Uiso 1 calc R . .
C105 C -0.6908(3) 0.1380(2) -0.4638(4) 0.0723(12) Uani 1 d . . .
H105 H -0.6373 0.1239 -0.4889 0.087 Uiso 1 calc R . .
C106 C -0.6160(2) 0.33586(19) -0.2628(3) 0.0461(8) Uani 1 d . . .
C107 C -0.5801(2) 0.4137(2) -0.2520(3) 0.0564(9) Uani 1 d . . .
H107 H -0.5540 0.4328 -0.3154 0.068 Uiso 1 calc R . .
C108 C -0.5812(3) 0.4642(2) -0.1520(4) 0.0667(11) Uani 1 d . . .
H108 H -0.5570 0.5156 -0.1499 0.080 Uiso 1 calc R . .
C109 C -0.6187(3) 0.4371(3) -0.0560(4) 0.0751(12) Uani 1 d . . .
H109 H -0.6213 0.4705 0.0107 0.090 Uiso 1 calc R . .
C110 C -0.6519(3) 0.3602(3) -0.0601(3) 0.0724(11) Uani 1 d . . .
H110 H -0.6756 0.3410 0.0050 0.087 Uiso 1 calc R . .
C111 C -0.6505(2) 0.3109(2) -0.1611(3) 0.0596(9) Uani 1 d . . .
H111 H -0.6733 0.2591 -0.1613 0.072 Uiso 1 calc R . .
C112 C -0.5177(2) 0.2335(2) -0.3550(3) 0.0524(9) Uani 1 d . . .
C113 C -0.5118(2) 0.1632(2) -0.3007(3) 0.0613(10) Uani 1 d . . .
H113 H -0.5630 0.1362 -0.2839 0.074 Uiso 1 calc R . .
C114 C -0.4317(3) 0.1314(3) -0.2702(4) 0.0806(13) Uani 1 d . . .
H114 H -0.4304 0.0839 -0.2349 0.097 Uiso 1 calc R . .
C115 C -0.3551(3) 0.1711(3) -0.2930(4) 0.0872(15) Uani 1 d . . .
H115 H -0.3017 0.1509 -0.2725 0.105 Uiso 1 calc R . .
C116 C -0.3583(3) 0.2407(3) -0.3462(4) 0.0812(13) Uani 1 d . . .
H116 H -0.3062 0.2662 -0.3630 0.097 Uiso 1 calc R . .
C117 C -0.43652(19) 0.2750(2) -0.3762(3) 0.0485(8) Uani 1 d . . .
H117 H -0.4363 0.3234 -0.4092 0.058 Uiso 1 calc R . .
C118 C -0.6115(2) 0.3221(2) -0.4998(3) 0.0516(8) Uani 1 d . . .
C119 C -0.6544(3) 0.3910(2) -0.5145(3) 0.0716(11) Uani 1 d . . .
H119 H -0.6821 0.4131 -0.4521 0.086 Uiso 1 calc R . .
C120 C -0.6581(3) 0.4287(3) -0.6175(4) 0.0991(16) Uani 1 d . . .
H120 H -0.6866 0.4755 -0.6216 0.119 Uiso 1 calc R . .
C121 C -0.6208(4) 0.3982(4) -0.7119(4) 0.1079(18) Uani 1 d . . .
H121 H -0.6229 0.4238 -0.7805 0.130 Uiso 1 calc R . .
C122 C -0.5800(3) 0.3292(4) -0.7047(4) 0.1062(18) Uani 1 d . . .
H122 H -0.5558 0.3064 -0.7696 0.127 Uiso 1 calc R . .
C123 C -0.5747(3) 0.2928(3) -0.5997(4) 0.0816(13) Uani 1 d . . .
H123 H -0.5450 0.2466 -0.5963 0.098 Uiso 1 calc R . .
H3NB H -0.255(2) 0.3071(19) -0.066(4) 0.103(15) Uiso 1 d D . .
H3NA H -0.313(2) 0.2247(18) -0.060(3) 0.061(10) Uiso 1 d D . .
H4N H -0.386(5) 0.282(3) 0.072(6) 0.28(4) Uiso 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B .0013 .0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 '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
N1 Re1 N3 95.36(11) . . ?
N1 Re1 P1 91.14(8) . . ?
N3 Re1 P1 173.48(7) . . ?
N1 Re1 P2 92.17(8) . . ?
N3 Re1 P2 87.45(8) . . ?
P1 Re1 P2 91.78(3) . . ?
N1 Re1 P3 91.34(8) . . ?
N3 Re1 P3 85.43(8) . . ?
P1 Re1 P3 94.97(3) . . ?
P2 Re1 P3 172.33(3) . . ?
N1 Re1 Cl1 175.66(8) . . ?
N3 Re1 Cl1 80.65(8) . . ?
P1 Re1 Cl1 92.87(4) . . ?
P2 Re1 Cl1 89.38(3) . . ?
P3 Re1 Cl1 86.66(3) . . ?
O1 P1 O2 105.54(12) . . ?
O1 P1 C6 97.32(13) . . ?
O2 P1 C6 104.21(13) . . ?
O1 P1 Re1 119.37(9) . . ?
O2 P1 Re1 112.38(8) . . ?
C6 P1 Re1 116.00(10) . . ?
O4 P2 O3 105.56(13) . . ?
O4 P2 C16 97.75(14) . . ?
O3 P2 C16 104.84(14) . . ?
O4 P2 Re1 121.19(10) . . ?
O3 P2 Re1 105.10(9) . . ?
C16 P2 Re1 120.67(11) . . ?
O6 P3 O5 104.52(12) . . ?
O6 P3 C26 98.40(13) . . ?
O5 P3 C26 104.59(13) . . ?
O6 P3 Re1 126.00(8) . . ?
O5 P3 Re1 106.67(8) . . ?
C26 P3 Re1 114.55(10) . . ?
C2 O1 P1 124.8(2) . . ?
C4 O2 P1 121.9(2) . . ?
C12 O3 P2 124.5(2) . . ?
C14 O4 P2 125.4(2) . . ?
C22 O5 P3 123.7(2) . . ?
C24 O6 P3 126.0(2) . . ?
N2 N1 Re1 173.3(3) . . ?
N1 N2 C32 125.0(4) . . ?
N4 N3 Re1 115.6(2) . . ?
N3 N4 C1 108.8(3) . . ?
C100 B1 C118 104.5(3) . . ?
C100 B1 C112 113.1(3) . . ?
C118 B1 C112 111.0(3) . . ?
C100 B1 C106 112.9(3) . . ?
C118 B1 C106 112.2(3) . . ?
C112 B1 C106 103.3(3) . . ?
O1 C2 C3 106.6(3) . . ?
C5 C4 O2 110.9(4) . . ?
C7 C6 C11 118.4(3) . . ?
C7 C6 P1 119.1(2) . . ?
C11 C6 P1 122.5(3) . . ?
C6 C7 C8 120.1(4) . . ?
C9 C8 C7 120.5(4) . . ?
C8 C9 C10 120.2(4) . . ?
C9 C10 C11 120.3(4) . . ?
C10 C11 C6 120.5(4) . . ?
O3 C12 C13 108.0(3) . . ?
O4 C14 C15 107.8(3) . . ?
C21 C16 C17 118.6(3) . . ?
C21 C16 P2 122.0(3) . . ?
C17 C16 P2 119.3(3) . . ?
C18 C17 C16 119.9(4) . . ?
C19 C18 C17 120.5(4) . . ?
C18 C19 C20 120.1(4) . . ?
C19 C20 C21 120.4(4) . . ?
C20 C21 C16 120.4(4) . . ?
O5 C22 C23 108.3(3) . . ?
C25 C24 C25 55.0(6) . . ?
C25 C24 O6 117.7(6) . . ?
C25 C24 O6 114.4(5) . . ?
C31 C26 C27 119.6(3) . . ?
C31 C26 P3 121.3(2) . . ?
C27 C26 P3 119.0(3) . . ?
C28 C27 C26 120.9(4) . . ?
C29 C28 C27 119.7(4) . . ?
C28 C29 C30 120.9(4) . . ?
C29 C30 C31 119.7(4) . . ?
C26 C31 C30 119.1(3) . . ?
C101 C100 C105 113.9(3) . . ?
C101 C100 B1 123.5(3) . . ?
C105 C100 B1 122.4(3) . . ?
C102 C101 C100 123.5(4) . . ?
C103 C102 C101 120.3(4) . . ?
C102 C103 C104 118.8(4) . . ?
C103 C104 C105 120.1(4) . . ?
C104 C105 C100 123.3(4) . . ?
C107 C106 C111 114.0(3) . . ?
C107 C106 B1 123.7(3) . . ?
C111 C106 B1 122.0(3) . . ?
C108 C107 C106 123.9(4) . . ?
C109 C108 C107 119.4(4) . . ?
C110 C109 C108 119.2(4) . . ?
C109 C110 C111 120.4(4) . . ?
C110 C111 C106 123.0(4) . . ?
C113 C112 C117 116.9(3) . . ?
C113 C112 B1 122.6(3) . . ?
C117 C112 B1 120.0(3) . . ?
C112 C113 C114 122.7(4) . . ?
C115 C114 C113 119.5(4) . . ?
C116 C115 C114 119.4(4) . . ?
C115 C116 C117 122.9(4) . . ?
C116 C117 C112 118.5(4) . . ?
C119 C118 C123 113.6(4) . . ?
C119 C118 B1 123.4(3) . . ?
C123 C118 B1 122.8(3) . . ?
C120 C119 C118 123.4(4) . . ?
C121 C120 C119 120.8(5) . . ?
C120 C121 C122 118.9(5) . . ?
C121 C122 C123 119.9(5) . . ?
C118 C123 C122 123.4(4) . . ?
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
Re1 N1 1.817(3) . ?
Re1 N3 2.235(2) . ?
Re1 P1 2.3623(9) . ?
Re1 P2 2.4064(9) . ?
Re1 P3 2.4125(9) . ?
Re1 Cl1 2.4383(11) . ?
P1 O1 1.601(2) . ?
P1 O2 1.601(2) . ?
P1 C6 1.817(3) . ?
P2 O4 1.593(2) . ?
P2 O3 1.610(2) . ?
P2 C16 1.811(3) . ?
P3 O6 1.602(2) . ?
P3 O5 1.609(2) . ?
P3 C26 1.812(3) . ?
O1 C2 1.446(4) . ?
O2 C4 1.458(4) . ?
O3 C12 1.433(4) . ?
O4 C14 1.448(4) . ?
O5 C22 1.459(4) . ?
O6 C24 1.454(4) . ?
N1 N2 1.200(4) . ?
N2 C32 1.431(5) . ?
N3 N4 1.445(4) . ?
N4 C1 1.480(5) . ?
B1 C100 1.636(5) . ?
B1 C118 1.651(5) . ?
B1 C112 1.650(5) . ?
B1 C106 1.650(5) . ?
C2 C3 1.499(5) . ?
C4 C5 1.428(6) . ?
C6 C7 1.385(4) . ?
C6 C11 1.389(4) . ?
C7 C8 1.392(5) . ?
C8 C9 1.358(5) . ?
C9 C10 1.361(5) . ?
C10 C11 1.383(5) . ?
C12 C13 1.481(6) . ?
C14 C15 1.503(5) . ?
C16 C21 1.389(4) . ?
C16 C17 1.398(5) . ?
C17 C18 1.393(5) . ?
C18 C19 1.362(6) . ?
C19 C20 1.374(6) . ?
C20 C21 1.383(5) . ?
C22 C23 1.461(5) . ?
C24 C25 1.311(10) . ?
C24 C25 1.363(9) . ?
C26 C31 1.383(4) . ?
C26 C27 1.389(4) . ?
C27 C28 1.363(5) . ?
C28 C29 1.362(6) . ?
C29 C30 1.383(6) . ?
C30 C31 1.392(5) . ?
C100 C101 1.403(5) . ?
C100 C105 1.402(5) . ?
C101 C102 1.389(5) . ?
C102 C103 1.374(6) . ?
C103 C104 1.378(6) . ?
C104 C105 1.398(5) . ?
C106 C107 1.399(5) . ?
C106 C111 1.405(5) . ?
C107 C108 1.393(5) . ?
C108 C109 1.381(5) . ?
C109 C110 1.374(6) . ?
C110 C111 1.391(5) . ?
C112 C113 1.390(5) . ?
C112 C117 1.446(5) . ?
C113 C114 1.406(5) . ?
C114 C115 1.377(6) . ?
C115 C116 1.372(6) . ?
C116 C117 1.399(5) . ?
C118 C119 1.389(5) . ?
C118 C123 1.394(5) . ?
C119 C120 1.390(6) . ?
C120 C121 1.353(7) . ?
C121 C122 1.364(7) . ?
C122 C123 1.400(6) . ?
