#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316126.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_4316126
loop_
_publ_author_name
'Theshini Perera'
'Frank R. Fronczek'
'Patricia A. Marzilli'
'Luigi G. Marzilli'
_publ_section_title
;
 Superbasic Amidine Monodentate Ligands in
 fac-[Re(CO)3(5,5'-Me2bipy)(Amidine)]BF4 Complexes: Dependence of Amidine
 Configuration on the Remote Nitrogen Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7035
_journal_page_last               7045
_journal_paper_doi               10.1021/ic100714m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'C21 H26 N4 O3 Re, 0.96(B F4), Br0.04, 0.33(C2 H3 N)'
_chemical_formula_sum
'C21.66 H27.99 B0.96 Br0.04 F3.83 N4.33 O3 Re'
_chemical_formula_weight         669.73
_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                106.934(3)
_cell_angle_beta                 91.331(4)
_cell_angle_gamma                103.427(5)
_cell_formula_units_Z            4
_cell_length_a                   8.5566(5)
_cell_length_b                   17.5817(14)
_cell_length_c                   18.8096(3)
_cell_measurement_reflns_used    16691
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      2.5
_cell_volume                     2620.4(3)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' ω scans with κ offsets'
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32739
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         32.0
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    4.759
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
29 electrons were removed from from the void centered at 1/2, 1/2, 1/2,
corresponding to approximately 4/3 acetonitrile molecules per unit
cell, or 1/3 molecule of acetonitrile per formula unit. The solvent
contribution is included in the formula, density, etc., but coordinates
for the solvent are not included in the model.
;
_refine_diff_density_max         1.52
_refine_diff_density_min         -2.00
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.00046(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         18182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0341P)²+0.9602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.073
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                13724
_reflns_number_total             18182
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic100714m_si_002_2.cif
_cod_data_source_block           Theshini51
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4316126
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.404114(14) 0.122752(7) 0.114811(6) 0.02152(4) Uani 1 1 d . . .
O1 O 0.6833(3) 0.14925(16) 0.01738(15) 0.0400(6) Uani 1 1 d . . .
O2 O 0.4798(3) -0.03802(15) 0.12082(15) 0.0367(6) Uani 1 1 d . . .
O3 O 0.1818(3) 0.01578(16) -0.02648(13) 0.0341(5) Uani 1 1 d . . .
N1 N 0.2355(3) 0.11931(16) 0.19871(14) 0.0229(5) Uani 1 1 d . . .
N2 N 0.5441(3) 0.19800(16) 0.22025(15) 0.0260(6) Uani 1 1 d . . .
N3 N 0.3501(3) 0.23936(17) 0.12136(15) 0.0243(5) Uani 1 1 d . . .
H3N H 0.428(5) 0.275(2) 0.129(2) 0.029 Uiso 1 1 d . . .
N4 N 0.2216(4) 0.34040(19) 0.1159(2) 0.0403(8) Uani 1 1 d . . .
H4N H 0.1311 0.3506 0.1028 0.048 Uiso 1 1 calc R . .
C1 C 0.0824(4) 0.0716(2) 0.18525(18) 0.0248(6) Uani 1 1 d . . .
H1 H 0.0465 0.0360 0.1360 0.030 Uiso 1 1 calc R . .
C2 C -0.0254(4) 0.0717(2) 0.23976(18) 0.0298(7) Uani 1 1 d . . .
C3 C 0.0324(4) 0.1254(2) 0.31074(19) 0.0362(8) Uani 1 1 d . . .
H3 H -0.0375 0.1293 0.3494 0.043 Uiso 1 1 calc R . .
C4 C 0.1887(5) 0.1731(2) 0.32618(19) 0.0344(8) Uani 1 1 d . . .
H4 H 0.2271 0.2088 0.3751 0.041 Uiso 1 1 calc R . .
C5 C 0.2893(4) 0.1684(2) 0.26913(17) 0.0265(7) Uani 1 1 d . . .
C6 C 0.4622(4) 0.2104(2) 0.28146(18) 0.0280(7) Uani 1 1 d . . .
C7 C 0.5412(5) 0.2566(2) 0.3517(2) 0.0423(9) Uani 1 1 d . . .
H7 H 0.4828 0.2651 0.3944 0.051 Uiso 1 1 calc R . .
C8 C 0.7063(5) 0.2898(2) 0.3582(2) 0.0466(10) Uani 1 1 d . . .
H8 H 0.7615 0.3204 0.4060 0.056 Uiso 1 1 calc R . .
C9 C 0.7918(5) 0.2790(2) 0.2960(2) 0.0390(9) Uani 1 1 d . . .
C10 C 0.7050(4) 0.2323(2) 0.2276(2) 0.0322(7) Uani 1 1 d . . .
H10 H 0.7611 0.2241 0.1842 0.039 Uiso 1 1 calc R . .
C11 C -0.1919(4) 0.0181(3) 0.2209(2) 0.0392(9) Uani 1 1 d . . .
H11A H -0.2694 0.0521 0.2264 0.059 Uiso 1 1 calc R . .
H11B H -0.2127 -0.0156 0.2546 0.059 Uiso 1 1 calc R . .
H11C H -0.2036 -0.0177 0.1692 0.059 Uiso 1 1 calc R . .
C12 C 0.9709(5) 0.3168(3) 0.3002(3) 0.0555(13) Uani 1 1 d . . .
H12A H 0.9880 0.3716 0.2941 0.083 Uiso 1 1 calc R . .
H12B H 1.0182 0.2821 0.2604 0.083 Uiso 1 1 calc R . .
H12C H 1.0227 0.3214 0.3488 0.083 Uiso 1 1 calc R . .
C13 C 0.5768(4) 0.1390(2) 0.05220(19) 0.0281(7) Uani 1 1 d . . .
C14 C 0.4535(4) 0.0229(2) 0.11890(18) 0.0284(7) Uani 1 1 d . . .
C15 C 0.2638(4) 0.0568(2) 0.02639(17) 0.0249(6) Uani 1 1 d . . .
C16 C 0.2215(4) 0.2624(2) 0.10664(18) 0.0278(7) Uani 1 1 d . . .
C17 C 0.0632(4) 0.2015(2) 0.0774(2) 0.0368(8) Uani 1 1 d . . .
H17A H 0.0782 0.1577 0.0339 0.055 Uiso 1 1 calc R . .
H17B H -0.0136 0.2290 0.0626 0.055 Uiso 1 1 calc R . .
H17C H 0.0213 0.1778 0.1164 0.055 Uiso 1 1 calc R . .
C18 C 0.3581(6) 0.4090(3) 0.1457(3) 0.0601(13) Uani 1 1 d . . .
H18A H 0.4533 0.3980 0.1195 0.072 Uiso 1 1 calc R . .
H18B H 0.3832 0.4166 0.1993 0.072 Uiso 1 1 calc R . .
C19 C 0.3243(7) 0.4864(3) 0.1365(4) 0.0769(18) Uani 1 1 d . . .
H19 H 0.2236 0.4942 0.1604 0.092 Uiso 1 1 calc R . .
C20 C 0.2963(8) 0.4804(4) 0.0546(4) 0.096(2) Uani 1 1 d . . .
H20A H 0.2748 0.5315 0.0508 0.144 Uiso 1 1 calc R . .
H20B H 0.2036 0.4344 0.0307 0.144 Uiso 1 1 calc R . .
H20C H 0.3927 0.4714 0.0296 0.144 Uiso 1 1 calc R . .
C21 C 0.4641(9) 0.5594(4) 0.1790(6) 0.140(4) Uani 1 1 d . . .
H21A H 0.4792 0.5594 0.2308 0.210 Uiso 1 1 calc R . .
H21B H 0.4388 0.6108 0.1782 0.210 Uiso 1 1 calc R . .
H21C H 0.5633 0.5545 0.1550 0.210 Uiso 1 1 calc R . .
Re2 Re 0.193394(14) 0.861130(7) 0.267267(6) 0.02148(4) Uani 1 1 d . . .
O4 O -0.0709(3) 0.93527(16) 0.34760(14) 0.0357(6) Uani 1 1 d . . .
O5 O 0.4016(3) 1.03496(15) 0.28771(15) 0.0372(6) Uani 1 1 d . . .
O6 O 0.0364(3) 0.86223(17) 0.11876(14) 0.0384(6) Uani 1 1 d . . .
N5 N 0.4006(3) 0.81287(16) 0.22882(14) 0.0232(5) Uani 1 1 d . . .
N6 N 0.3226(3) 0.86100(16) 0.36795(14) 0.0223(5) Uani 1 1 d . . .
N7 N 0.0740(3) 0.73645(17) 0.26528(16) 0.0259(6) Uani 1 1 d . . .
H7N H 0.056(4) 0.737(2) 0.308(2) 0.031 Uiso 1 1 d . . .
N8 N -0.0260(5) 0.5946(2) 0.2326(2) 0.0490(9) Uani 1 1 d . A .
H8N H -0.0498 0.5488 0.1952 0.059 Uiso 1 1 calc R . .
C22 C 0.4370(4) 0.7930(2) 0.15776(18) 0.0272(7) Uani 1 1 d . . .
H22 H 0.3656 0.7978 0.1208 0.033 Uiso 1 1 calc R . .
C23 C 0.5733(4) 0.7660(2) 0.13533(19) 0.0301(7) Uani 1 1 d . . .
C24 C 0.6740(4) 0.7591(2) 0.1904(2) 0.0331(8) Uani 1 1 d . . .
H24 H 0.7680 0.7403 0.1776 0.040 Uiso 1 1 calc R . .
C25 C 0.6396(4) 0.7793(2) 0.26401(19) 0.0285(7) Uani 1 1 d . . .
H25 H 0.7095 0.7745 0.3015 0.034 Uiso 1 1 calc R . .
C26 C 0.5013(4) 0.80696(19) 0.28261(17) 0.0234(6) Uani 1 1 d . . .
C27 C 0.4609(4) 0.83546(19) 0.35954(17) 0.0245(6) Uani 1 1 d . . .
C28 C 0.5594(4) 0.8407(2) 0.42179(19) 0.0315(7) Uani 1 1 d . . .
H28 H 0.6562 0.8229 0.4155 0.038 Uiso 1 1 calc R . .
C29 C 0.5157(4) 0.8718(2) 0.49230(19) 0.0336(8) Uani 1 1 d . . .
H29 H 0.5832 0.8758 0.5347 0.040 Uiso 1 1 calc R . .
C30 C 0.3740(4) 0.8974(2) 0.50190(17) 0.0261(6) Uani 1 1 d . . .
C31 C 0.2807(4) 0.8904(2) 0.43742(17) 0.0245(6) Uani 1 1 d . . .
H31 H 0.1827 0.9072 0.4427 0.029 Uiso 1 1 calc R . .
C32 C 0.6078(5) 0.7476(3) 0.0551(2) 0.0467(10) Uani 1 1 d . . .
H32A H 0.5060 0.7240 0.0228 0.070 Uiso 1 1 calc R . .
H32B H 0.6753 0.7084 0.0443 0.070 Uiso 1 1 calc R . .
H32C H 0.6646 0.7985 0.0457 0.070 Uiso 1 1 calc R . .
C33 C 0.3200(4) 0.9329(2) 0.57702(18) 0.0321(7) Uani 1 1 d . . .
H33A H 0.3932 0.9867 0.6022 0.048 Uiso 1 1 calc R . .
H33B H 0.3215 0.8961 0.6072 0.048 Uiso 1 1 calc R . .
H33C H 0.2101 0.9392 0.5708 0.048 Uiso 1 1 calc R . .
C34 C 0.0256(4) 0.9062(2) 0.31614(18) 0.0277(7) Uani 1 1 d . . .
C35 C 0.3204(4) 0.9699(2) 0.27904(18) 0.0269(7) Uani 1 1 d . . .
C36 C 0.0948(4) 0.8600(2) 0.17393(19) 0.0283(7) Uani 1 1 d . . .
C37 C 0.0339(4) 0.6642(2) 0.2159(2) 0.0316(7) Uani 1 1 d . . .
C38 C 0.0540(5) 0.6531(2) 0.1349(2) 0.0402(9) Uani 1 1 d . . .
H38A H 0.0332 0.7002 0.1218 0.060 Uiso 1 1 calc R . .
H38B H -0.0225 0.6026 0.1045 0.060 Uiso 1 1 calc R . .
H38C H 0.1645 0.6494 0.1254 0.060 Uiso 1 1 calc R . .
C39 C -0.0551(8) 0.5875(3) 0.3060(3) 0.0749(17) Uani 1 1 d . . .
H39A H -0.1569 0.5452 0.3018 0.090 Uiso 0.725(7) 1 calc PR A 1
H39B H -0.0705 0.6404 0.3381 0.090 Uiso 0.725(7) 1 calc PR A 1
H39C H 0.0533 0.6030 0.3334 0.090 Uiso 0.275(7) 1 calc PR A 2
H39D H -0.1068 0.6323 0.3295 0.090 Uiso 0.275(7) 1 calc PR A 2
C40 C 0.0767(12) 0.5656(5) 0.3434(5) 0.084(3) Uani 0.725(7) 1 d P A 1
H40 H 0.1012 0.5152 0.3095 0.100 Uiso 0.725(7) 1 calc PR A 1
C41 C 0.016(2) 0.5482(6) 0.4173(6) 0.155(7) Uani 0.725(7) 1 d P A 1
H41A H 0.0995 0.5330 0.4425 0.232 Uiso 0.725(7) 1 calc PR A 1
H41B H -0.0825 0.5032 0.4046 0.232 Uiso 0.725(7) 1 calc PR A 1
H41C H -0.0083 0.5977 0.4505 0.232 Uiso 0.725(7) 1 calc PR A 1
C42 C 0.2317(11) 0.6366(5) 0.3649(5) 0.085(3) Uani 0.725(7) 1 d P A 1
H42A H 0.3166 0.6197 0.3877 0.128 Uiso 0.725(7) 1 calc PR A 1
H42B H 0.2090 0.6849 0.4006 0.128 Uiso 0.725(7) 1 calc PR A 1
H42C H 0.2677 0.6502 0.3200 0.128 Uiso 0.725(7) 1 calc PR A 1
C40A C -0.140(3) 0.5207(12) 0.3253(11) 0.075(7) Uani 0.275(7) 1 d P A 2
H40A H -0.0803 0.4779 0.3034 0.090 Uiso 0.275(7) 1 calc PR A 2
C41A C -0.142(3) 0.5217(18) 0.4056(15) 0.096(9) Uani 0.275(7) 1 d P A 2
H41D H -0.2090 0.4694 0.4082 0.144 Uiso 0.275(7) 1 calc PR A 2
H41E H -0.1868 0.5667 0.4339 0.144 Uiso 0.275(7) 1 calc PR A 2
H41F H -0.0317 0.5297 0.4271 0.144 Uiso 0.275(7) 1 calc PR A 2
C42A C -0.302(2) 0.4825(11) 0.2907(10) 0.066(6) Uani 0.275(7) 1 d P A 2
H42D H -0.3453 0.4336 0.3059 0.100 Uiso 0.275(7) 1 calc PR A 2
H42E H -0.3009 0.4665 0.2363 0.100 Uiso 0.275(7) 1 calc PR A 2
H42F H -0.3693 0.5213 0.3063 0.100 Uiso 0.275(7) 1 calc PR A 2
B1 B -0.1008(4) 0.7774(3) 0.48416(19) 0.0278(8) Uani 1 1 d . . .
F1 F -0.0936(3) 0.86210(14) 0.51942(12) 0.0455(6) Uani 1 1 d . . .
F2 F 0.0275(3) 0.75890(17) 0.51294(14) 0.0537(7) Uani 1 1 d . . .
F3 F -0.0887(3) 0.77028(16) 0.40696(12) 0.0498(6) Uani 1 1 d . . .
F4 F -0.2451(3) 0.73176(15) 0.49294(13) 0.0484(6) Uani 1 1 d . . .
B2 B 0.8066(19) 0.3887(9) 0.0973(5) 0.036(2) Uani 0.91 1 d P . .
F5 F 0.7777(4) 0.45524(17) 0.09714(18) 0.0642(8) Uani 0.91 1 d P . .
F6 F 0.9313(4) 0.4067(2) 0.1604(2) 0.0775(10) Uani 0.91 1 d P . .
F7 F 0.6857(3) 0.32979(16) 0.11283(17) 0.0533(7) Uani 0.91 1 d P . .
F8 F 0.8836(4) 0.3474(2) 0.03733(19) 0.0751(10) Uani 0.91 1 d P . .
Br1 Br 0.8036(17) 0.3803(9) 0.0798(9) 0.080(5) Uani 0.09 1 d P . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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
C15 Re1 C14 86.61(13) . . ?
C15 Re1 C13 88.50(13) . . ?
C14 Re1 C13 89.87(14) . . ?
C15 Re1 N1 100.18(11) . . ?
C14 Re1 N1 92.33(12) . . ?
C13 Re1 N1 171.15(12) . . ?
C15 Re1 N3 97.70(12) . . ?
C14 Re1 N3 174.72(12) . . ?
C13 Re1 N3 93.28(12) . . ?
N1 Re1 N3 83.92(10) . . ?
C15 Re1 N2 174.94(12) . . ?
C14 Re1 N2 94.69(11) . . ?
C13 Re1 N2 96.39(12) . . ?
N1 Re1 N2 74.89(10) . . ?
N3 Re1 N2 80.76(10) . . ?
C5 N1 C1 118.7(3) . . ?
C5 N1 Re1 116.8(2) . . ?
C1 N1 Re1 124.5(2) . . ?
C6 N2 C10 119.1(3) . . ?
C6 N2 Re1 116.6(2) . . ?
C10 N2 Re1 124.3(2) . . ?
C16 N3 Re1 135.4(2) . . ?
C16 N3 H3N 113(3) . . ?
Re1 N3 H3N 111(3) . . ?
C16 N4 C18 124.9(3) . . ?
C16 N4 H4N 117.6 . . ?
C18 N4 H4N 117.6 . . ?
N1 C1 C2 123.6(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 116.0(3) . . ?
C3 C2 C11 123.4(3) . . ?
C1 C2 C11 120.6(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 115.6(3) . . ?
C4 C5 C6 123.0(3) . . ?
N2 C6 C7 121.0(3) . . ?
N2 C6 C5 115.7(3) . . ?
C7 C6 C5 123.3(3) . . ?
C8 C7 C6 119.0(4) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 117.0(4) . . ?
C8 C9 C12 122.7(4) . . ?
C10 C9 C12 120.3(4) . . ?
N2 C10 C9 123.0(4) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 Re1 177.4(3) . . ?
O2 C14 Re1 178.5(3) . . ?
O3 C15 Re1 178.2(3) . . ?
N3 C16 N4 123.1(3) . . ?
N3 C16 C17 121.4(3) . . ?
N4 C16 C17 115.4(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C19 110.7(4) . . ?
N4 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 111.8(5) . . ?
C18 C19 C21 108.3(5) . . ?
C20 C19 C21 112.8(6) . . ?
C18 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C35 Re2 C36 89.03(14) . . ?
C35 Re2 C34 89.76(14) . . ?
C36 Re2 C34 88.45(14) . . ?
C35 Re2 N6 89.74(11) . . ?
C36 Re2 N6 175.21(12) . . ?
C34 Re2 N6 96.17(11) . . ?
C35 Re2 N7 171.92(11) . . ?
C36 Re2 N7 98.58(13) . . ?
C34 Re2 N7 93.15(13) . . ?
N6 Re2 N7 82.46(10) . . ?
C35 Re2 N5 89.48(12) . . ?
C36 Re2 N5 100.24(12) . . ?
C34 Re2 N5 171.26(11) . . ?
N6 Re2 N5 75.12(9) . . ?
N7 Re2 N5 86.50(10) . . ?
C22 N5 C26 119.2(3) . . ?
C22 N5 Re2 124.8(2) . . ?
C26 N5 Re2 115.9(2) . . ?
C31 N6 C27 118.9(3) . . ?
C31 N6 Re2 124.1(2) . . ?
C27 N6 Re2 116.7(2) . . ?
C37 N7 Re2 136.7(2) . . ?
C37 N7 H7N 115(3) . . ?
Re2 N7 H7N 109(3) . . ?
C37 N8 C39 126.4(4) . . ?
C37 N8 H8N 116.8 . . ?
C39 N8 H8N 116.8 . . ?
N5 C22 C23 123.7(3) . . ?
N5 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
C24 C23 C22 116.7(3) . . ?
C24 C23 C32 123.1(3) . . ?
C22 C23 C32 120.2(3) . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
N5 C26 C25 120.3(3) . . ?
N5 C26 C27 116.3(3) . . ?
C25 C26 C27 123.3(3) . . ?
N6 C27 C28 120.5(3) . . ?
N6 C27 C26 115.8(3) . . ?
C28 C27 C26 123.6(3) . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 116.9(3) . . ?
C29 C30 C33 123.4(3) . . ?
C31 C30 C33 119.7(3) . . ?
N6 C31 C30 123.4(3) . . ?
N6 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 Re2 177.4(3) . . ?
O5 C35 Re2 177.4(3) . . ?
O6 C36 Re2 177.6(3) . . ?
N7 C37 N8 123.7(3) . . ?
N7 C37 C38 121.4(3) . . ?
N8 C37 C38 114.9(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40A C39 N8 128.9(10) . . ?
N8 C39 C40 114.5(6) . . ?
N8 C39 H39A 108.6 . . ?
C40 C39 H39A 108.6 . . ?
C40A C39 H39B 113.2 . . ?
N8 C39 H39B 108.6 . . ?
C40 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C40A C39 H39C 105.1 . . ?
N8 C39 H39C 105.1 . . ?
C40A C39 H39D 105.1 . . ?
N8 C39 H39D 105.1 . . ?
C40 C39 H39D 125.2 . . ?
H39C C39 H39D 105.9 . . ?
C39 C40 C42 111.5(6) . . ?
C39 C40 C41 107.9(9) . . ?
C42 C40 C41 108.5(9) . . ?
C39 C40 H40 109.6 . . ?
C42 C40 H40 109.6 . . ?
C41 C40 H40 109.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C40A C42A 117.4(17) . . ?
C39 C40A C41A 121.3(17) . . ?
C42A C40A C41A 106.5(19) . . ?
C39 C40A H40A 102.9 . . ?
C42A C40A H40A 102.9 . . ?
C41A C40A H40A 102.9 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
F4 B1 F2 113.8(3) . . ?
F4 B1 F1 108.8(3) . . ?
F2 B1 F1 108.7(3) . . ?
F4 B1 F3 110.0(3) . . ?
F2 B1 F3 110.3(3) . . ?
F1 B1 F3 104.8(3) . . ?
F5 B2 F7 118.7(12) . . ?
F5 B2 F8 118.8(10) . . ?
F7 B2 F8 107.3(10) . . ?
F5 B2 F6 107.7(9) . . ?
F7 B2 F6 101.1(9) . . ?
F8 B2 F6 100.0(10) . . ?
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 C15 1.921(3) . ?
Re1 C14 1.921(4) . ?
Re1 C13 1.932(3) . ?
Re1 N1 2.167(3) . ?
Re1 N3 2.174(3) . ?
Re1 N2 2.178(3) . ?
O1 C13 1.146(4) . ?
O2 C14 1.154(4) . ?
O3 C15 1.147(4) . ?
N1 C5 1.354(4) . ?
N1 C1 1.354(4) . ?
N2 C6 1.352(4) . ?
N2 C10 1.354(4) . ?
N3 C16 1.307(4) . ?
N3 H3N 0.78(4) . ?
N4 C16 1.331(4) . ?
N4 C18 1.433(5) . ?
N4 H4N 0.8800 . ?
C1 C2 1.395(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(5) . ?
C2 C11 1.484(5) . ?
C3 C4 1.377(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.472(5) . ?
C6 C7 1.392(5) . ?
C7 C8 1.385(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(5) . ?
C9 C12 1.513(5) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 C17 1.494(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.512(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.521(9) . ?
C19 C21 1.537(9) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Re2 C35 1.914(3) . ?
Re2 C36 1.923(3) . ?
Re2 C34 1.923(3) . ?
Re2 N6 2.172(2) . ?
Re2 N7 2.182(3) . ?
Re2 N5 2.188(3) . ?
O4 C34 1.156(4) . ?
O5 C35 1.155(4) . ?
O6 C36 1.156(4) . ?
N5 C22 1.343(4) . ?
N5 C26 1.356(4) . ?
N6 C31 1.348(4) . ?
N6 C27 1.357(4) . ?
N7 C37 1.299(4) . ?
N7 H7N 0.82(4) . ?
N8 C37 1.341(5) . ?
N8 C39 1.444(6) . ?
N8 H8N 0.8800 . ?
C22 C23 1.388(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(5) . ?
C23 C32 1.500(5) . ?
C24 C25 1.381(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.465(4) . ?
C27 C28 1.394(4) . ?
C28 C29 1.376(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(4) . ?
C30 C33 1.500(4) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C37 C38 1.499(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40A 1.379(19) . ?
C39 C40 1.497(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C40 C42 1.547(12) . ?
C40 C41 1.583(12) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40A C42A 1.44(3) . ?
C40A C41A 1.51(3) . ?
C40A H40A 1.0000 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
B1 F4 1.350(4) . ?
B1 F2 1.358(4) . ?
B1 F1 1.429(5) . ?
B1 F3 1.429(4) . ?
B2 F5 1.250(17) . ?
B2 F7 1.387(15) . ?
B2 F8 1.419(12) . ?
B2 F6 1.488(14) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N F7 0.78(4) 2.26(4) 2.975(4) 154(4) .
N7 H7N F3 0.82(4) 2.27(4) 3.005(4) 149(3) .
N4 H4N F6 0.88 2.31 3.017(4) 138.0 1_455
N8 H8N F5 0.88 2.29 3.094(5) 151.2 1_455
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 Re1 N1 C5 -172.5(2) . . . . ?
C14 Re1 N1 C5 100.5(2) . . . . ?
N3 Re1 N1 C5 -75.8(2) . . . . ?
N2 Re1 N1 C5 6.3(2) . . . . ?
C15 Re1 N1 C1 7.8(3) . . . . ?
C14 Re1 N1 C1 -79.1(3) . . . . ?
N3 Re1 N1 C1 104.6(2) . . . . ?
N2 Re1 N1 C1 -173.4(3) . . . . ?
C14 Re1 N2 C6 -95.7(2) . . . . ?
C13 Re1 N2 C6 173.9(2) . . . . ?
N1 Re1 N2 C6 -4.6(2) . . . . ?
N3 Re1 N2 C6 81.6(2) . . . . ?
C14 Re1 N2 C10 84.4(3) . . . . ?
C13 Re1 N2 C10 -6.0(3) . . . . ?
N1 Re1 N2 C10 175.5(3) . . . . ?
N3 Re1 N2 C10 -98.3(3) . . . . ?
C15 Re1 N3 C16 35.7(3) . . . . ?
C13 Re1 N3 C16 124.6(3) . . . . ?
N1 Re1 N3 C16 -63.8(3) . . . . ?
N2 Re1 N3 C16 -139.4(3) . . . . ?
C5 N1 C1 C2 1.9(4) . . . . ?
Re1 N1 C1 C2 -178.5(2) . . . . ?
N1 C1 C2 C3 0.7(5) . . . . ?
N1 C1 C2 C11 179.6(3) . . . . ?
C1 C2 C3 C4 -2.2(5) . . . . ?
C11 C2 C3 C4 178.9(4) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C1 N1 C5 C4 -3.0(4) . . . . ?
Re1 N1 C5 C4 177.3(2) . . . . ?
C1 N1 C5 C6 172.6(3) . . . . ?
Re1 N1 C5 C6 -7.1(3) . . . . ?
C3 C4 C5 N1 1.5(5) . . . . ?
C3 C4 C5 C6 -173.8(3) . . . . ?
C10 N2 C6 C7 -1.1(5) . . . . ?
Re1 N2 C6 C7 179.0(3) . . . . ?
C10 N2 C6 C5 -177.6(3) . . . . ?
Re1 N2 C6 C5 2.5(4) . . . . ?
N1 C5 C6 N2 3.0(4) . . . . ?
C4 C5 C6 N2 178.5(3) . . . . ?
N1 C5 C6 C7 -173.4(3) . . . . ?
C4 C5 C6 C7 2.1(5) . . . . ?
N2 C6 C7 C8 -0.1(5) . . . . ?
C5 C6 C7 C8 176.1(3) . . . . ?
C6 C7 C8 C9 1.3(6) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C7 C8 C9 C12 177.6(4) . . . . ?
C6 N2 C10 C9 1.2(5) . . . . ?
Re1 N2 C10 C9 -178.9(2) . . . . ?
C8 C9 C10 N2 -0.1(5) . . . . ?
C12 C9 C10 N2 -178.9(3) . . . . ?
Re1 N3 C16 N4 -180.0(3) . . . . ?
Re1 N3 C16 C17 -0.4(5) . . . . ?
C18 N4 C16 N3 -2.7(6) . . . . ?
C18 N4 C16 C17 177.7(4) . . . . ?
C16 N4 C18 C19 170.5(4) . . . . ?
N4 C18 C19 C20 -63.1(6) . . . . ?
N4 C18 C19 C21 172.1(5) . . . . ?
C35 Re2 N5 C22 -87.0(3) . . . . ?
C36 Re2 N5 C22 2.0(3) . . . . ?
N6 Re2 N5 C22 -176.8(3) . . . . ?
N7 Re2 N5 C22 100.1(3) . . . . ?
C35 Re2 N5 C26 89.8(2) . . . . ?
C36 Re2 N5 C26 178.7(2) . . . . ?
N6 Re2 N5 C26 -0.1(2) . . . . ?
N7 Re2 N5 C26 -83.2(2) . . . . ?
C35 Re2 N6 C31 86.8(3) . . . . ?
C34 Re2 N6 C31 -2.9(3) . . . . ?
N7 Re2 N6 C31 -95.3(3) . . . . ?
N5 Re2 N6 C31 176.4(3) . . . . ?
C35 Re2 N6 C27 -87.8(2) . . . . ?
C34 Re2 N6 C27 -177.5(2) . . . . ?
N7 Re2 N6 C27 90.1(2) . . . . ?
N5 Re2 N6 C27 1.8(2) . . . . ?
C36 Re2 N7 C37 40.9(3) . . . . ?
C34 Re2 N7 C37 129.8(3) . . . . ?
N6 Re2 N7 C37 -134.3(3) . . . . ?
N5 Re2 N7 C37 -58.9(3) . . . . ?
C26 N5 C22 C23 0.3(5) . . . . ?
Re2 N5 C22 C23 177.0(3) . . . . ?
N5 C22 C23 C24 0.5(5) . . . . ?
N5 C22 C23 C32 -178.1(3) . . . . ?
C22 C23 C24 C25 -0.7(5) . . . . ?
C32 C23 C24 C25 177.9(4) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C22 N5 C26 C25 -1.0(5) . . . . ?
Re2 N5 C26 C25 -178.0(2) . . . . ?
C22 N5 C26 C27 175.5(3) . . . . ?
Re2 N5 C26 C27 -1.5(4) . . . . ?
C24 C25 C26 N5 0.8(5) . . . . ?
C24 C25 C26 C27 -175.4(3) . . . . ?
C31 N6 C27 C28 -1.0(5) . . . . ?
Re2 N6 C27 C28 173.9(2) . . . . ?
C31 N6 C27 C26 -178.0(3) . . . . ?
Re2 N6 C27 C26 -3.1(4) . . . . ?
N5 C26 C27 N6 3.0(4) . . . . ?
C25 C26 C27 N6 179.4(3) . . . . ?
N5 C26 C27 C28 -173.9(3) . . . . ?
C25 C26 C27 C28 2.5(5) . . . . ?
N6 C27 C28 C29 0.2(5) . . . . ?
C26 C27 C28 C29 176.9(3) . . . . ?
C27 C28 C29 C30 0.5(6) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C28 C29 C30 C33 -179.2(3) . . . . ?
C27 N6 C31 C30 1.2(5) . . . . ?
Re2 N6 C31 C30 -173.3(2) . . . . ?
C29 C30 C31 N6 -0.5(5) . . . . ?
C33 C30 C31 N6 178.4(3) . . . . ?
Re2 N7 C37 N8 172.7(3) . . . . ?
Re2 N7 C37 C38 -6.5(5) . . . . ?
C39 N8 C37 N7 -0.2(7) . . . . ?
C39 N8 C37 C38 179.0(5) . . . . ?
C37 N8 C39 C40A 168.3(14) . . . . ?
C37 N8 C39 C40 -97.1(6) . . . . ?
C40A C39 C40 C42 -163.7(11) . . . . ?
N8 C39 C40 C42 68.7(8) . . . . ?
C40A C39 C40 C41 -44.7(11) . . . . ?
N8 C39 C40 C41 -172.2(6) . . . . ?
N8 C39 C40A C42A -53(3) . . . . ?
C40 C39 C40A C42A -165(2) . . . . ?
N8 C39 C40A C41A 173.1(18) . . . . ?
C40 C39 C40A C41A 61(2) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 133 29 ' '
