#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:29:39 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180184 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/80/7108007.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_7108007
loop_
_publ_author_name
'Eric Benson'
'Clifford Kubiak'
_publ_section_title
;
 Structural investigations into the deactivation pathway of the CO2
 reduction electrocatalyst Re(bpy)(CO)3Cl
;
_journal_name_full               Chem.Commun.
_journal_page_first              7374
_journal_paper_doi               10.1039/c2cc32617e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C34 H32 K N4 O8 Re2'
_chemical_formula_weight         1036.14
_chemical_name_systematic
;
?
;
_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                 95.504(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8574(5)
_cell_length_b                   11.5882(7)
_cell_length_c                   32.4500(18)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.16
_cell_volume                     3315.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            23718
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    7.480
_exptl_absorpt_correction_T_max  0.9290
_exptl_absorpt_correction_T_min  0.5217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0150P)²+10.3819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                5576
_reflns_number_total             6067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32617e.txt
_cod_data_source_block           '[Re(bpy)(CO)3]2_[K(THF)2]'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7108007
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
Re1 Re 0.067724(19) 0.318293(15) 0.089524(5) 0.01333(5) Uani 1 1 d . C .
Re2 Re 0.197594(18) 0.091535(14) 0.132038(5) 0.01337(5) Uani 1 1 d . C .
K1 K -0.31468(11) -0.02022(8) 0.03243(3) 0.0230(2) Uani 1 1 d . . .
O1 O -0.2282(3) 0.1795(3) 0.08378(10) 0.0251(7) Uani 1 1 d . . .
O2 O 0.1513(4) 0.1938(3) 0.01130(10) 0.0288(8) Uani 1 1 d . . .
O3 O -0.0873(4) 0.5164(3) 0.03983(11) 0.0370(9) Uani 1 1 d . . .
O4 O -0.0136(4) -0.0213(3) 0.06339(11) 0.0325(9) Uani 1 1 d . . .
O5 O 0.4327(4) 0.0934(3) 0.06832(10) 0.0250(7) Uani 1 1 d . . .
O6 O 0.3207(4) -0.1423(3) 0.16329(11) 0.0318(8) Uani 1 1 d . . .
O7 O -0.5881(3) -0.1552(3) 0.02176(10) 0.0224(7) Uani 1 1 d . . .
O8 O -0.2768(4) -0.1655(4) 0.09451(11) 0.0402(10) Uani 1 1 d . C .
N1 N 0.0493(4) 0.3975(3) 0.14828(10) 0.0125(7) Uani 1 1 d . . .
N2 N 0.2822(4) 0.3981(3) 0.10539(11) 0.0154(8) Uani 1 1 d . . .
N3 N 0.0383(4) 0.1152(3) 0.17654(11) 0.0144(7) Uani 1 1 d . . .
N4 N 0.3118(4) 0.1979(3) 0.17862(11) 0.0139(7) Uani 1 1 d . . .
C1 C -0.1164(5) 0.2322(4) 0.08620(13) 0.0167(9) Uani 1 1 d . . .
C2 C 0.1178(5) 0.2418(4) 0.04048(14) 0.0204(10) Uani 1 1 d . . .
C3 C -0.0250(5) 0.4432(4) 0.05905(14) 0.0236(10) Uani 1 1 d . . .
C4 C 0.4043(5) 0.3888(4) 0.08333(15) 0.0229(10) Uani 1 1 d . . .
H4 H 0.3941 0.3442 0.0587 0.028 Uiso 1 1 calc R . .
C5 C 0.5406(5) 0.4398(4) 0.09450(16) 0.0268(11) Uani 1 1 d . . .
H5 H 0.6231 0.4298 0.0781 0.032 Uiso 1 1 calc R . .
C6 C 0.5572(5) 0.5071(4) 0.13038(16) 0.0245(11) Uani 1 1 d . . .
H6 H 0.6511 0.5436 0.1388 0.029 Uiso 1 1 calc R . .
C7 C 0.4363(5) 0.5193(4) 0.15309(14) 0.0192(10) Uani 1 1 d . . .
H7 H 0.4454 0.5661 0.1772 0.023 Uiso 1 1 calc R . .
C8 C 0.2988(5) 0.4633(4) 0.14105(13) 0.0143(9) Uani 1 1 d . . .
C9 C 0.1695(5) 0.4660(3) 0.16400(12) 0.0116(8) Uani 1 1 d . . .
C10 C 0.1597(5) 0.5306(4) 0.20027(13) 0.0159(9) Uani 1 1 d . . .
H10 H 0.2430 0.5772 0.2107 0.019 Uiso 1 1 calc R . .
C11 C 0.0324(5) 0.5273(4) 0.22067(13) 0.0158(9) Uani 1 1 d . . .
H11 H 0.0260 0.5710 0.2452 0.019 Uiso 1 1 calc R . .
C12 C -0.0888(5) 0.4582(4) 0.20475(13) 0.0165(9) Uani 1 1 d . . .
H12 H -0.1791 0.4545 0.2183 0.020 Uiso 1 1 calc R . .
C13 C -0.0759(5) 0.3959(4) 0.16950(13) 0.0153(9) Uani 1 1 d . . .
H13 H -0.1589 0.3488 0.1592 0.018 Uiso 1 1 calc R . .
C14 C 0.0652(5) 0.0194(4) 0.08986(15) 0.0214(10) Uani 1 1 d . . .
C15 C 0.3446(5) 0.0950(4) 0.09304(14) 0.0175(9) Uani 1 1 d . . .
C16 C 0.2736(5) -0.0522(4) 0.15320(14) 0.0208(10) Uani 1 1 d . . .
C17 C -0.1041(5) 0.0695(4) 0.17403(14) 0.0187(10) Uani 1 1 d . . .
H17 H -0.1383 0.0264 0.1500 0.022 Uiso 1 1 calc R . .
C18 C -0.1998(5) 0.0825(4) 0.20416(14) 0.0220(10) Uani 1 1 d . . .
H18 H -0.2982 0.0491 0.2010 0.026 Uiso 1 1 calc R . .
C19 C -0.1517(5) 0.1455(4) 0.23969(14) 0.0220(10) Uani 1 1 d . . .
H19 H -0.2164 0.1547 0.2612 0.026 Uiso 1 1 calc R . .
C20 C -0.0109(5) 0.1935(4) 0.24315(13) 0.0186(10) Uani 1 1 d . . .
H20 H 0.0226 0.2376 0.2670 0.022 Uiso 1 1 calc R . .
C21 C 0.0855(5) 0.1780(4) 0.21144(13) 0.0164(9) Uani 1 1 d . . .
C22 C 0.2352(5) 0.2241(4) 0.21243(13) 0.0148(9) Uani 1 1 d . . .
C23 C 0.3040(5) 0.2944(4) 0.24434(14) 0.0207(10) Uani 1 1 d . . .
H23 H 0.2491 0.3151 0.2670 0.025 Uiso 1 1 calc R . .
C24 C 0.4481(5) 0.3327(4) 0.24288(15) 0.0238(10) Uani 1 1 d . . .
H24 H 0.4940 0.3811 0.2642 0.029 Uiso 1 1 calc R . .
C25 C 0.5289(5) 0.3000(4) 0.20949(14) 0.0211(10) Uani 1 1 d . . .
H25 H 0.6315 0.3229 0.2085 0.025 Uiso 1 1 calc R . .
C26 C 0.4577(5) 0.2353(4) 0.17887(14) 0.0177(9) Uani 1 1 d . . .
H26 H 0.5125 0.2147 0.1562 0.021 Uiso 1 1 calc R . .
C27 C -0.5448(7) -0.2641(5) 0.00635(18) 0.0388(14) Uani 1 1 d . B .
H27A H -0.4402 -0.2849 0.0173 0.047 Uiso 1 1 calc R A 1
H27B H -0.5521 -0.2646 -0.0243 0.047 Uiso 1 1 calc R A 1
C28A C -0.645(2) -0.3489(14) 0.0101(5) 0.0460(19) Uani 0.50 1 d P B 2
H28A H -0.5959 -0.4255 0.0127 0.055 Uiso 0.50 1 calc PR B 2
H28B H -0.7256 -0.3498 -0.0133 0.055 Uiso 0.50 1 calc PR B 2
C28B C -0.665(2) -0.3479(14) 0.0232(5) 0.0460(19) Uani 0.50 1 d P B 1
H28C H -0.7174 -0.3909 -0.0003 0.055 Uiso 0.50 1 calc PR B 1
H28D H -0.6111 -0.4047 0.0422 0.055 Uiso 0.50 1 calc PR B 1
C29A C -0.717(2) -0.3041(13) 0.0574(4) 0.0460(19) Uani 0.50 1 d P B 2
H29A H -0.8184 -0.3352 0.0611 0.055 Uiso 0.50 1 calc PR B 2
H29B H -0.6452 -0.3186 0.0823 0.055 Uiso 0.50 1 calc PR B 2
C29B C -0.749(2) -0.3013(13) 0.0398(4) 0.0460(19) Uani 0.50 1 d P B 1
H29C H -0.7750 -0.3479 0.0637 0.055 Uiso 0.50 1 calc PR B 1
H29D H -0.8430 -0.2898 0.0211 0.055 Uiso 0.50 1 calc PR B 1
C30A C -0.719(2) -0.1740(16) 0.0424(5) 0.0460(19) Uani 0.50 1 d P . 2
H30A H -0.8111 -0.1589 0.0235 0.055 Uiso 0.50 1 calc PR . 2
H30B H -0.7190 -0.1215 0.0665 0.055 Uiso 0.50 1 calc PR . 2
C30B C -0.682(2) -0.1765(16) 0.0560(5) 0.0460(19) Uani 0.50 1 d P B 1
H30C H -0.7630 -0.1178 0.0572 0.055 Uiso 0.50 1 calc PR B 1
H30D H -0.6212 -0.1819 0.0831 0.055 Uiso 0.50 1 calc PR B 1
C31A C -0.3591(11) -0.1655(8) 0.1272(3) 0.0218(11) Uani 0.545(7) 1 d PD C 2
H31A H -0.4534 -0.2107 0.1210 0.026 Uiso 0.545(7) 1 calc PR C 2
H31B H -0.3864 -0.0858 0.1345 0.026 Uiso 0.545(7) 1 calc PR C 2
C31B C -0.3030(15) -0.1922(10) 0.1400(4) 0.0356(14) Uani 0.506(8) 1 d P C 1
H31C H -0.3300 -0.1214 0.1548 0.043 Uiso 0.506(8) 1 calc PR C 1
H31D H -0.3843 -0.2502 0.1416 0.043 Uiso 0.506(8) 1 calc PR C 1
C32A C -0.2566(11) -0.2217(8) 0.1630(3) 0.0218(11) Uani 0.545(7) 1 d PD C 2
H32A H -0.2370 -0.1674 0.1864 0.026 Uiso 0.545(7) 1 calc PR C 2
H32B H -0.3038 -0.2926 0.1729 0.026 Uiso 0.545(7) 1 calc PR C 2
C32B C -0.1523(17) -0.2387(11) 0.1577(4) 0.0356(14) Uani 0.506(8) 1 d P C 1
H32C H -0.0861 -0.1756 0.1694 0.043 Uiso 0.506(8) 1 calc PR C 1
H32D H -0.1654 -0.2959 0.1797 0.043 Uiso 0.506(8) 1 calc PR C 1
C33A C -0.1106(12) -0.2498(11) 0.1438(4) 0.0218(11) Uani 0.455(7) 1 d PD C 2
H33A H -0.0314 -0.1911 0.1511 0.026 Uiso 0.455(7) 1 calc PR C 2
H33B H -0.0713 -0.3268 0.1525 0.026 Uiso 0.455(7) 1 calc PR C 2
C33B C -0.0882(14) -0.2924(10) 0.1230(4) 0.0356(14) Uani 0.494(8) 1 d P C 1
H33C H -0.0746 -0.3763 0.1279 0.043 Uiso 0.494(8) 1 calc PR C 1
H33D H 0.0119 -0.2581 0.1192 0.043 Uiso 0.494(8) 1 calc PR C 1
C34A C -0.1615(14) -0.2474(11) 0.0983(3) 0.0218(11) Uani 0.455(7) 1 d PD C 2
H34A H -0.0772 -0.2246 0.0821 0.026 Uiso 0.455(7) 1 calc PR C 2
H34B H -0.1999 -0.3239 0.0886 0.026 Uiso 0.455(7) 1 calc PR C 2
C34B C -0.1943(16) -0.2725(11) 0.0860(4) 0.0356(14) Uani 0.494(8) 1 d P C 1
H34C H -0.2656 -0.3380 0.0814 0.043 Uiso 0.494(8) 1 calc PR C 1
H34D H -0.1387 -0.2630 0.0612 0.043 Uiso 0.494(8) 1 calc PR C 1
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'
K K 0.2009 0.2494 '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'
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
C3 Re1 C1 92.57(19) . .
C3 Re1 C2 92.49(19) . .
C1 Re1 C2 88.60(18) . .
C3 Re1 N2 97.25(18) . .
C1 Re1 N2 168.20(16) . .
C2 Re1 N2 97.46(16) . .
C3 Re1 N1 94.07(16) . .
C1 Re1 N1 97.90(15) . .
C2 Re1 N1 170.54(16) . .
N2 Re1 N1 74.96(13) . .
C3 Re1 Re2 172.85(14) . .
C1 Re1 Re2 82.06(13) . .
C2 Re1 Re2 82.70(14) . .
N2 Re1 Re2 88.64(9) . .
N1 Re1 Re2 91.36(9) . .
C16 Re2 C15 91.03(18) . .
C16 Re2 C14 92.71(19) . .
C15 Re2 C14 86.82(18) . .
C16 Re2 N4 97.07(17) . .
C15 Re2 N4 98.70(16) . .
C14 Re2 N4 168.65(16) . .
C16 Re2 N3 95.89(16) . .
C15 Re2 N3 171.27(16) . .
C14 Re2 N3 98.13(16) . .
N4 Re2 N3 75.20(13) . .
C16 Re2 Re1 174.99(14) . .
C15 Re2 Re1 86.27(13) . .
C14 Re2 Re1 82.94(14) . .
N4 Re2 Re1 87.51(9) . .
N3 Re2 Re1 87.21(9) . .
O8 K1 O4 70.69(12) . .
O8 K1 O7 165.41(11) . 3_455
O4 K1 O7 117.73(11) . 3_455
O8 K1 O7 77.72(11) . .
O4 K1 O7 144.58(11) . .
O7 K1 O7 96.65(9) 3_455 .
O8 K1 O1 93.64(12) . .
O4 K1 O1 66.61(9) . .
O7 K1 O1 80.13(10) 3_455 .
O7 K1 O1 132.36(9) . .
O8 K1 O2 84.18(11) . 3
O4 K1 O2 70.56(10) . 3
O7 K1 O2 109.56(10) 3_455 3
O7 K1 O2 91.02(9) . 3
O1 K1 O2 135.18(10) . 3
O8 K1 O5 91.68(10) . 1_455
O4 K1 O5 127.26(10) . 1_455
O7 K1 O5 73.74(9) 3_455 1_455
O7 K1 O5 68.06(9) . 1_455
O1 K1 O5 65.45(9) . 1_455
O2 K1 O5 159.06(10) 3 1_455
O8 K1 C30A 167.5(3) . 3_455
O4 K1 C30A 96.8(3) . 3_455
O7 K1 C30A 24.4(4) 3_455 3_455
O7 K1 C30A 114.2(3) . 3_455
O1 K1 C30A 81.0(3) . 3_455
O2 K1 C30A 91.6(3) 3 3_455
O5 K1 C30A 96.3(4) 1_455 3_455
O8 K1 C34B 22.4(2) . .
O4 K1 C34B 65.1(2) . .
O7 K1 C34B 170.2(2) 3_455 .
O7 K1 C34B 79.6(2) . .
O1 K1 C34B 109.1(2) . .
O2 K1 C34B 61.8(2) 3 .
O5 K1 C34B 112.6(2) 1_455 .
C30A K1 C34B 151.1(4) 3_455 .
O8 K1 C27 72.50(14) . .
O4 K1 C27 126.72(12) . .
O7 K1 C27 107.30(12) 3_455 .
O7 K1 C27 22.77(10) . .
O1 K1 C27 152.33(11) . .
O2 K1 C27 68.60(11) 3 .
O5 K1 C27 90.56(11) 1_455 .
C30A K1 C27 116.9(3) 3_455 .
C34B K1 C27 66.1(2) . .
O8 K1 K1 123.45(10) . 3_455
O4 K1 K1 165.35(10) . 3_455
O7 K1 K1 49.53(7) 3_455 3_455
O7 K1 K1 47.13(7) . 3_455
O1 K1 K1 112.93(7) . 3_455
O2 K1 K1 105.11(8) 3 3_455
O5 K1 K1 60.48(7) 1_455 3_455
C30A K1 K1 69.1(3) 3_455 3_455
C34B K1 K1 126.1(2) . 3_455
C27 K1 K1 60.87(10) . 3_455
C1 O1 K1 129.3(3) . .
C2 O2 K1 154.5(3) . 3
C14 O4 K1 139.8(3) . .
C15 O5 K1 149.7(3) . 1_655
C30A O7 C27 107.0(8) . .
C30A O7 C30B 20.6(10) . .
C27 O7 C30B 107.9(8) . .
C30A O7 K1 101.3(7) . 3_455
C27 O7 K1 120.3(3) . 3_455
C30B O7 K1 115.9(8) . 3_455
C30A O7 K1 138.3(7) . .
C27 O7 K1 105.8(3) . .
C30B O7 K1 122.1(7) . .
K1 O7 K1 83.35(9) 3_455 .
C31A O8 C34A 112.3(7) . .
C31A O8 C34B 117.5(7) . .
C34A O8 C34B 21.9(6) . .
C31A O8 C31B 26.4(5) . .
C34A O8 C31B 87.5(7) . .
C34B O8 C31B 97.6(7) . .
C31A O8 K1 124.6(5) . .
C34A O8 K1 123.0(5) . .
C34B O8 K1 115.1(5) . .
C31B O8 K1 147.3(5) . .
C13 N1 C9 117.2(3) . .
C13 N1 Re1 125.6(3) . .
C9 N1 Re1 116.9(3) . .
C4 N2 C8 117.4(4) . .
C4 N2 Re1 125.1(3) . .
C8 N2 Re1 117.5(3) . .
C17 N3 C21 117.4(4) . .
C17 N3 Re2 125.3(3) . .
C21 N3 Re2 117.2(3) . .
C26 N4 C22 117.7(4) . .
C26 N4 Re2 125.0(3) . .
C22 N4 Re2 117.1(3) . .
O1 C1 Re1 179.3(4) . .
O2 C2 Re1 178.2(4) . .
O3 C3 Re1 176.8(4) . .
N2 C4 C5 123.8(4) . .
N2 C4 H4 118.1 . .
C5 C4 H4 118.1 . .
C4 C5 C6 118.9(4) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
C7 C6 C5 118.9(4) . .
C7 C6 H6 120.6 . .
C5 C6 H6 120.6 . .
C6 C7 C8 120.5(4) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
N2 C8 C7 120.5(4) . .
N2 C8 C9 115.1(4) . .
C7 C8 C9 124.4(4) . .
N1 C9 C10 120.5(4) . .
N1 C9 C8 115.0(4) . .
C10 C9 C8 124.5(4) . .
C11 C10 C9 120.8(4) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C10 C11 C12 118.6(4) . .
C10 C11 H11 120.7 . .
C12 C11 H11 120.7 . .
C13 C12 C11 119.3(4) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
N1 C13 C12 123.6(4) . .
N1 C13 H13 118.2 . .
C12 C13 H13 118.2 . .
O4 C14 Re2 177.7(4) . .
O5 C15 Re2 177.4(4) . .
O6 C16 Re2 175.2(4) . .
C18 C17 N3 123.4(4) . .
C18 C17 H17 118.3 . .
N3 C17 H17 118.3 . .
C17 C18 C19 119.2(4) . .
C17 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
C20 C19 C18 119.1(4) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C19 C20 C21 120.1(4) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
N3 C21 C20 120.7(4) . .
N3 C21 C22 115.1(4) . .
C20 C21 C22 124.2(4) . .
N4 C22 C23 120.1(4) . .
N4 C22 C21 115.3(4) . .
C23 C22 C21 124.6(4) . .
C24 C23 C22 120.4(4) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 119.2(4) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
C26 C25 C24 118.7(4) . .
C26 C25 H25 120.7 . .
C24 C25 H25 120.7 . .
C25 C26 N4 123.8(4) . .
C25 C26 H26 118.1 . .
N4 C26 H26 118.1 . .
C28A C27 O7 114.5(7) . .
C28A C27 C28B 16.3(9) . .
O7 C27 C28B 102.2(6) . .
C28A C27 K1 159.5(6) . .
O7 C27 K1 51.4(2) . .
C28B C27 K1 143.2(6) . .
C28A C27 H27A 113.4 . .
O7 C27 H27A 111.3 . .
C28B C27 H27A 111.3 . .
K1 C27 H27A 67.1 . .
C28A C27 H27B 96.1 . .
O7 C27 H27B 111.3 . .
C28B C27 H27B 111.3 . .
K1 C27 H27B 103.0 . .
H27A C27 H27B 109.2 . .
C27 C28A C29A 99.0(11) . .
C27 C28A H28A 112.0 . .
C29A C28A H28A 112.0 . .
C27 C28A H28B 112.0 . .
C29A C28A H28B 112.0 . .
H28A C28A H28B 109.6 . .
C29B C28B C27 112.3(16) . .
C29B C28B H28C 109.1 . .
C27 C28B H28C 109.1 . .
C29B C28B H28D 109.1 . .
C27 C28B H28D 109.1 . .
H28C C28B H28D 107.9 . .
C30A C29A C28A 90.5(12) . .
C30A C29A H29A 113.6 . .
C28A C29A H29A 113.6 . .
C30A C29A H29B 113.6 . .
C28A C29A H29B 113.6 . .
H29A C29A H29B 110.8 . .
C28B C29B C30B 110.3(17) . .
C28B C29B H29C 109.6 . .
C30B C29B H29C 109.6 . .
C28B C29B H29D 109.6 . .
C30B C29B H29D 109.6 . .
H29C C29B H29D 108.1 . .
O7 C30A C29A 107.8(16) . .
O7 C30A K1 54.3(6) . 3_455
C29A C30A K1 149.7(12) . 3_455
O7 C30A H30A 110.1 . .
C29A C30A H30A 110.1 . .
K1 C30A H30A 63.6 3_455 .
O7 C30A H30B 110.1 . .
C29A C30A H30B 110.1 . .
K1 C30A H30B 99.6 3_455 .
H30A C30A H30B 108.5 . .
O7 C30B C29B 96.9(12) . .
O7 C30B H30C 112.4 . .
C29B C30B H30C 112.4 . .
O7 C30B H30D 112.4 . .
C29B C30B H30D 112.4 . .
H30C C30B H30D 109.9 . .
O8 C31A C32A 105.6(7) . .
O8 C31A H31A 110.6 . .
C32A C31A H31A 110.6 . .
O8 C31A H31B 110.6 . .
C32A C31A H31B 110.6 . .
H31A C31A H31B 108.8 . .
C32B C31B O8 103.1(9) . .
C32B C31B H31C 111.1 . .
O8 C31B H31C 111.1 . .
C32B C31B H31D 111.1 . .
O8 C31B H31D 111.1 . .
H31C C31B H31D 109.1 . .
C33A C32A C31A 104.1(8) . .
C33A C32A H32A 110.9 . .
C31A C32A H32A 110.9 . .
C33A C32A H32B 110.9 . .
C31A C32A H32B 110.9 . .
H32A C32A H32B 109.0 . .
C33B C32B C31B 105.0(10) . .
C33B C32B H32C 110.8 . .
C31B C32B H32C 110.8 . .
C33B C32B H32D 110.8 . .
C31B C32B H32D 110.8 . .
H32C C32B H32D 108.8 . .
C34A C33A C32A 102.2(8) . .
C34A C33A H33A 111.3 . .
C32A C33A H33A 111.3 . .
C34A C33A H33B 111.3 . .
C32A C33A H33B 111.3 . .
H33A C33A H33B 109.2 . .
C32B C33B C34B 107.4(11) . .
C32B C33B H33C 110.2 . .
C34B C33B H33C 110.2 . .
C32B C33B H33D 110.2 . .
C34B C33B H33D 110.2 . .
H33C C33B H33D 108.5 . .
O8 C34A C33A 104.4(9) . .
O8 C34A H34A 110.9 . .
C33A C34A H34A 110.9 . .
O8 C34A H34B 110.9 . .
C33A C34A H34B 110.9 . .
H34A C34A H34B 108.9 . .
C33B C34B O8 105.6(10) . .
C33B C34B K1 132.4(8) . .
O8 C34B K1 42.5(4) . .
C33B C34B H34C 110.6 . .
O8 C34B H34C 110.6 . .
K1 C34B H34C 113.8 . .
C33B C34B H34D 110.6 . .
O8 C34B H34D 110.6 . .
K1 C34B H34D 69.9 . .
H34C C34B H34D 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C3 1.895(5) .
Re1 C1 1.906(5) .
Re1 C2 1.911(5) .
Re1 N2 2.131(4) .
Re1 N1 2.136(3) .
Re1 Re2 3.1348(3) .
Re2 C16 1.900(5) .
Re2 C15 1.901(4) .
Re2 C14 1.907(5) .
Re2 N4 2.129(3) .
Re2 N3 2.131(3) .
K1 O8 2.622(4) .
K1 O4 2.758(3) .
K1 O7 2.771(3) 3_455
K1 O7 2.876(3) .
K1 O1 2.912(3) .
K1 O2 2.924(3) 3
K1 O5 2.932(3) 1_455
K1 C30A 3.346(17) 3_455
K1 C34B 3.515(13) .
K1 C27 3.539(6) .
K1 K1 3.7553(19) 3_455
O1 C1 1.159(5) .
O2 C2 1.161(5) .
O2 K1 2.924(3) 3
O3 C3 1.161(6) .
O4 C14 1.155(5) .
O5 C15 1.172(5) .
O5 K1 2.932(3) 1_655
O6 C16 1.159(6) .
O7 C30A 1.41(2) .
O7 C27 1.424(6) .
O7 C30B 1.471(19) .
O7 K1 2.771(3) 3_455
O8 C31A 1.342(10) .
O8 C34A 1.391(13) .
O8 C34B 1.479(14) .
O8 C31B 1.549(13) .
N1 C13 1.360(5) .
N1 C9 1.385(5) .
N2 C4 1.357(6) .
N2 C8 1.379(5) .
N3 C17 1.363(5) .
N3 C21 1.377(5) .
N4 C26 1.362(5) .
N4 C22 1.378(5) .
C4 C5 1.362(7) .
C4 H4 0.9500 .
C5 C6 1.397(7) .
C5 H5 0.9500 .
C6 C7 1.365(6) .
C6 H6 0.9500 .
C7 C8 1.402(6) .
C7 H7 0.9500 .
C8 C9 1.425(6) .
C9 C10 1.405(6) .
C10 C11 1.362(6) .
C10 H10 0.9500 .
C11 C12 1.397(6) .
C11 H11 0.9500 .
C12 C13 1.367(6) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C17 C18 1.363(6) .
C17 H17 0.9500 .
C18 C19 1.396(7) .
C18 H18 0.9500 .
C19 C20 1.361(6) .
C19 H19 0.9500 .
C20 C21 1.410(6) .
C20 H20 0.9500 .
C21 C22 1.427(6) .
C22 C23 1.409(6) .
C23 C24 1.357(7) .
C23 H23 0.9500 .
C24 C25 1.407(7) .
C24 H24 0.9500 .
C25 C26 1.352(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28A 1.338(16) .
C27 C28B 1.574(14) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28A C29A 1.792(19) .
C28A H28A 0.9900 .
C28A H28B 0.9900 .
C28B C29B 1.10(2) .
C28B H28C 0.9900 .
C28B H28D 0.9900 .
C29A C30A 1.58(3) .
C29A H29A 0.9900 .
C29A H29B 0.9900 .
C29B C30B 1.63(3) .
C29B H29C 0.9900 .
C29B H29D 0.9900 .
C30A K1 3.346(17) 3_455
C30A H30A 0.9900 .
C30A H30B 0.9900 .
C30B H30C 0.9900 .
C30B H30D 0.9900 .
C31A C32A 1.547(10) .
C31A H31A 0.9900 .
C31A H31B 0.9900 .
C31B C32B 1.501(18) .
C31B H31C 0.9900 .
C31B H31D 0.9900 .
C32A C33A 1.523(13) .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C32B C33B 1.450(18) .
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C33A C34A 1.501(13) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C33B C34B 1.468(17) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C34A H34A 0.9900 .
C34A H34B 0.9900 .
C34B H34C 0.9900 .
C34B H34D 0.9900 .
