#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:02:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178765 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/19/4101900.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_4101900
loop_
_publ_author_name
'Troy E. Knight'
'James K. McCusker'
_publ_contact_author_address
;
Department of Chemistry
Michigan State University
East Lansing, MI 48824
USA
;
_publ_contact_author_email       jkm@chemistry.msu.edu
_publ_contact_author_fax         '(517) 353-1793'
_publ_contact_author_name        'Dr. James K. McCusker'
_publ_contact_author_phone       '(517) 355-9715 ext.106'
_publ_section_title
;
 Orbital-Specific Energy Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2208
_journal_page_last               2221
_journal_paper_doi               10.1021/ja907303t
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C56 H52 Be F6 N6 O17 Re2 S2'
_chemical_formula_weight         1640.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.2410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7639(3)
_cell_length_b                   16.9382(3)
_cell_length_c                   21.0542(4)
_cell_measurement_temperature    173(2)
_cell_volume                     6424.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72385
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    8.631
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3224
_refine_diff_density_max         3.134
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         11601
_refine_ls_number_restraints     744
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²+44.9281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                10856
_reflns_number_total             11601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907303t_si_002_1.cif
_cod_data_source_block           complex_6
_cod_original_cell_volume        6424.5(2)
_cod_database_code               4101900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Be1 Be 1.6786(5) 2.1638(5) 0.7266(4) 0.0310(17) Uani 1 1 d . . .
Re2 Re 1.882235(16) 2.677363(16) 0.772983(16) 0.03431(10) Uani 1 1 d . . .
O6 O 1.6398(2) 2.2452(3) 0.7370(2) 0.0352(10) Uani 1 1 d . . .
O7 O 1.7635(3) 2.1857(3) 0.7317(3) 0.0370(11) Uani 1 1 d . . .
N4 N 1.8410(3) 2.5551(3) 0.7676(3) 0.0269(11) Uani 1 1 d . . .
N5 N 1.9338(3) 2.6529(3) 0.8773(3) 0.0377(13) Uani 1 1 d . . .
N6 N 1.9851(3) 2.6167(3) 0.7753(3) 0.0351(12) Uani 1 1 d . . .
C28 C 1.6219(4) 2.3815(4) 0.7398(5) 0.057(2) Uani 1 1 d . . .
H28A H 1.5722 2.3699 0.7109 0.086 Uiso 1 1 calc R . .
H28B H 1.6420 2.4280 0.7231 0.086 Uiso 1 1 calc R . .
H28C H 1.6188 2.3919 0.7847 0.086 Uiso 1 1 calc R . .
C29 C 1.6712(4) 2.3127(4) 0.7407(3) 0.0325(14) Uani 1 1 d . . .
C30 C 1.7470(3) 2.3219(3) 0.7435(3) 0.0276(13) Uani 1 1 d . . .
C31 C 1.7897(4) 2.2554(4) 0.7397(3) 0.0329(14) Uani 1 1 d . . .
C32 C 1.8717(4) 2.2609(5) 0.7463(5) 0.057(2) Uani 1 1 d . . .
H32A H 1.8961 2.2118 0.7654 0.085 Uiso 1 1 calc R . .
H32B H 1.8930 2.3053 0.7752 0.085 Uiso 1 1 calc R . .
H32C H 1.8792 2.2691 0.7026 0.085 Uiso 1 1 calc R . .
C33 C 1.7803(3) 2.4023(3) 0.7520(3) 0.0274(13) Uani 1 1 d . . .
C34 C 1.7816(4) 2.4490(4) 0.8067(3) 0.0309(13) Uani 1 1 d . . .
H34A H 1.7624 2.4289 0.8407 0.037 Uiso 1 1 calc R . .
C35 C 1.8108(3) 2.5245(4) 0.8120(3) 0.0304(13) Uani 1 1 d . . .
H35A H 1.8091 2.5559 0.8490 0.036 Uiso 1 1 calc R . .
C36 C 1.8419(4) 2.5096(4) 0.7152(3) 0.0317(14) Uani 1 1 d . . .
H36A H 1.8641 2.5302 0.6833 0.038 Uiso 1 1 calc R . .
C37 C 1.8121(4) 2.4345(4) 0.7057(3) 0.0341(14) Uani 1 1 d . . .
H37A H 1.8133 2.4050 0.6676 0.041 Uiso 1 1 calc R . .
C38 C 1.9049(5) 2.6726(6) 0.9266(4) 0.055(2) Uani 1 1 d . . .
H38A H 1.8583 2.6987 0.9153 0.066 Uiso 1 1 calc R . .
C39 C 1.9388(5) 2.6573(7) 0.9933(4) 0.063(3) Uani 1 1 d . . .
C40 C 2.0075(5) 2.6179(6) 1.0088(4) 0.055(2) Uani 1 1 d . . .
C41 C 2.0367(4) 2.5975(5) 0.9574(4) 0.0460(18) Uani 1 1 d . . .
H41A H 2.0833 2.5712 0.9671 0.055 Uiso 1 1 calc R . .
C42 C 1.9997(4) 2.6146(4) 0.8925(4) 0.0368(15) Uani 1 1 d . . .
C43 C 2.0270(4) 2.5926(4) 0.8360(4) 0.0350(15) Uani 1 1 d . . .
C44 C 2.0912(4) 2.5495(4) 0.8417(4) 0.0412(16) Uani 1 1 d . . .
H44A H 2.1202 2.5337 0.8844 0.049 Uiso 1 1 calc R . .
C45 C 2.1145(4) 2.5290(4) 0.7879(4) 0.0457(18) Uani 1 1 d . . .
C46 C 2.0718(4) 2.5542(5) 0.7258(4) 0.0473(18) Uani 1 1 d . . .
C47 C 2.0073(4) 2.5979(4) 0.7226(4) 0.0418(17) Uani 1 1 d . . .
H47A H 1.9779 2.6150 0.6804 0.050 Uiso 1 1 calc R . .
C48 C 2.1843(5) 2.4841(6) 0.7954(5) 0.064(2) Uani 1 1 d . . .
H48A H 2.2009 2.4617 0.8400 0.095 Uiso 1 1 calc R . .
H48B H 2.2227 2.5196 0.7883 0.095 Uiso 1 1 calc R . .
H48C H 2.1755 2.4414 0.7627 0.095 Uiso 1 1 calc R . .
C49 C 2.0940(5) 2.5359(7) 0.6644(5) 0.065(2) Uani 1 1 d . . .
H49A H 2.1020 2.4789 0.6619 0.098 Uiso 1 1 calc R . .
H49B H 2.1400 2.5640 0.6655 0.098 Uiso 1 1 calc R . .
H49C H 2.0546 2.5527 0.6255 0.098 Uiso 1 1 calc R . .
C50 C 2.0486(6) 2.6023(7) 1.0795(5) 0.074(3) Uani 1 1 d . . .
H50A H 2.0140 2.5821 1.1030 0.111 Uiso 1 1 calc R . .
H50B H 2.0711 2.6514 1.1004 0.111 Uiso 1 1 calc R . .
H50C H 2.0875 2.5630 1.0815 0.111 Uiso 1 1 calc R . .
C51 C 1.9021(7) 2.6822(9) 1.0447(5) 0.099(5) Uani 1 1 d . . .
H51A H 1.9095 2.6414 1.0789 0.148 Uiso 1 1 calc R . .
H51B H 1.8488 2.6896 1.0240 0.148 Uiso 1 1 calc R . .
H51C H 1.9239 2.7320 1.0648 0.148 Uiso 1 1 calc R . .
C52 C 1.8392(4) 2.6919(4) 0.6792(4) 0.0445(18) Uani 1 1 d . . .
C53 C 1.7921(4) 2.7229(5) 0.7831(4) 0.0499(19) Uani 1 1 d . . .
C54 C 1.9248(5) 2.7802(4) 0.7761(6) 0.063(3) Uani 1 1 d . . .
O8 O 1.8108(4) 2.7028(5) 0.6253(3) 0.078(2) Uani 1 1 d . . .
O9 O 1.7394(4) 2.7511(5) 0.7900(4) 0.076(2) Uani 1 1 d . . .
O10 O 1.9512(4) 2.8414(4) 0.7740(5) 0.102(3) Uani 1 1 d . . .
Re1 Re 1.530198(15) 1.635790(15) 0.621782(13) 0.02720(10) Uani 1 1 d . . .
O1 O 1.6362(3) 2.1287(3) 0.6545(2) 0.0350(10) Uani 1 1 d . . .
O2 O 1.6753(3) 2.0959(2) 0.7779(2) 0.0356(10) Uani 1 1 d . . .
C1 C 1.5764(5) 2.0374(5) 0.5730(4) 0.0492(19) Uani 1 1 d . . .
H1A H 1.5659 2.0858 0.5465 0.074 Uiso 1 1 calc R . .
H1B H 1.5297 2.0099 0.5705 0.074 Uiso 1 1 calc R . .
H1C H 1.6086 2.0029 0.5558 0.074 Uiso 1 1 calc R . .
C2 C 1.6145(3) 2.0581(4) 0.6440(3) 0.0302(13) Uani 1 1 d . . .
C3 C 1.6243(4) 2.0023(3) 0.6952(3) 0.0299(13) Uani 1 1 d . . .
C4 C 1.6533(4) 2.0253(4) 0.7610(3) 0.0346(14) Uani 1 1 d . . .
C5 C 1.6626(6) 1.9689(5) 0.8168(4) 0.059(2) Uani 1 1 d . . .
H5A H 1.7086 1.9809 0.8511 0.089 Uiso 1 1 calc R . .
H5B H 1.6650 1.9149 0.8007 0.089 Uiso 1 1 calc R . .
H5C H 1.6204 1.9736 0.8353 0.089 Uiso 1 1 calc R . .
C6 C 1.6016(4) 1.9184(4) 0.6794(3) 0.0328(14) Uani 1 1 d . . .
C7 C 1.6443(4) 1.8684(4) 0.6531(4) 0.0466(19) Uani 1 1 d . . .
H7A H 1.6884 1.8874 0.6447 0.056 Uiso 1 1 calc R . .
C8 C 1.6227(4) 1.7906(4) 0.6390(4) 0.0431(17) Uani 1 1 d . . .
H8A H 1.6531 1.7573 0.6213 0.052 Uiso 1 1 calc R . .
C9 C 1.5200(4) 1.8079(4) 0.6732(4) 0.0447(18) Uani 1 1 d . . .
H9A H 1.4754 1.7878 0.6799 0.054 Uiso 1 1 calc R . .
C10 C 1.5382(5) 1.8860(4) 0.6892(5) 0.050(2) Uani 1 1 d . . .
H10A H 1.5066 1.9175 0.7070 0.061 Uiso 1 1 calc R . .
N1 N 1.5612(3) 1.7603(3) 0.6492(3) 0.0293(11) Uani 1 1 d . . .
N2 N 1.5476(3) 1.6717(3) 0.5291(3) 0.0306(11) Uani 1 1 d . . .
N3 N 1.4255(3) 1.6863(3) 0.5665(3) 0.0284(11) Uani 1 1 d . . .
C11 C 1.6123(4) 1.6647(4) 0.5140(3) 0.0351(14) Uani 1 1 d . . .
H11A H 1.6519 1.6380 0.5445 0.042 Uiso 1 1 calc R . .
C12 C 1.6248(4) 1.6943(4) 0.4564(4) 0.0392(16) Uani 1 1 d . . .
C13 C 1.5653(4) 1.7308(4) 0.4108(4) 0.0415(16) Uani 1 1 d . . .
C14 C 1.4987(4) 1.7374(4) 0.4254(3) 0.0365(15) Uani 1 1 d . . .
H14A H 1.4577 1.7617 0.3946 0.044 Uiso 1 1 calc R . .
C15 C 1.4908(3) 1.7084(3) 0.4858(3) 0.0283(13) Uani 1 1 d . . .
C16 C 1.4226(4) 1.7160(4) 0.5065(3) 0.0296(13) Uani 1 1 d . . .
C17 C 1.3582(4) 1.7527(4) 0.4686(3) 0.0395(16) Uani 1 1 d . . .
H17A H 1.3572 1.7733 0.4264 0.047 Uiso 1 1 calc R . .
C18 C 1.2960(4) 1.7599(4) 0.4906(4) 0.0415(16) Uani 1 1 d . . .
C19 C 1.2989(4) 1.7290(4) 0.5533(3) 0.0392(16) Uani 1 1 d . . .
C20 C 1.3641(4) 1.6919(4) 0.5882(3) 0.0347(14) Uani 1 1 d . . .
H20A H 1.3658 1.6691 0.6298 0.042 Uiso 1 1 calc R . .
C21 C 1.2352(5) 1.7336(6) 0.5820(4) 0.057(2) Uani 1 1 d . . .
H21A H 1.2215 1.7890 0.5851 0.085 Uiso 1 1 calc R . .
H21B H 1.2492 1.7100 0.6263 0.085 Uiso 1 1 calc R . .
H21C H 1.1928 1.7048 0.5536 0.085 Uiso 1 1 calc R . .
C22 C 1.2277(5) 1.7996(6) 0.4490(5) 0.065(3) Uani 1 1 d . . .
H22A H 1.2387 1.8246 0.4108 0.097 Uiso 1 1 calc R . .
H22B H 1.2114 1.8399 0.4753 0.097 Uiso 1 1 calc R . .
H22C H 1.1883 1.7604 0.4335 0.097 Uiso 1 1 calc R . .
C23 C 1.5724(6) 1.7614(7) 0.3458(5) 0.067(3) Uani 1 1 d . . .
H23A H 1.5233 1.7763 0.3175 0.101 Uiso 1 1 calc R . .
H23B H 1.5936 1.7202 0.3239 0.101 Uiso 1 1 calc R . .
H23C H 1.6050 1.8078 0.3537 0.101 Uiso 1 1 calc R . .
C24 C 1.7015(5) 1.6887(6) 0.4469(5) 0.055(2) Uani 1 1 d . . .
H24A H 1.7356 1.6656 0.4865 0.083 Uiso 1 1 calc R . .
H24B H 1.7188 1.7415 0.4395 0.083 Uiso 1 1 calc R . .
H24C H 1.6998 1.6552 0.4085 0.083 Uiso 1 1 calc R . .
C25 C 1.5026(4) 1.5297(4) 0.5931(4) 0.0420(17) Uani 1 1 d . . .
C26 C 1.6291(4) 1.5993(4) 0.6642(3) 0.0367(15) Uani 1 1 d . . .
C27 C 1.5091(4) 1.6094(4) 0.7030(3) 0.0360(15) Uani 1 1 d . . .
O3 O 1.4876(4) 1.4657(3) 0.5776(3) 0.0693(19) Uani 1 1 d . . .
O4 O 1.6870(3) 1.5780(4) 0.6890(3) 0.0602(16) Uani 1 1 d . . .
O5 O 1.4985(3) 1.5895(4) 0.7515(3) 0.0612(16) Uani 1 1 d . . .
S1 S 1.74046(17) 1.5416(2) 0.97184(14) 0.0534(9) Uani 0.751(6) 1 d PDU A 1
O1T O 1.7953(4) 1.4867(5) 0.9626(3) 0.088(2) Uani 0.751(6) 1 d PDU A 1
O2T O 1.7349(5) 1.5441(7) 1.0371(4) 0.083(3) Uani 0.751(6) 1 d PDU A 1
O3T O 1.7488(6) 1.6168(5) 0.9429(6) 0.084(3) Uani 0.751(6) 1 d PDU A 1
F3 F 1.6348(5) 1.4376(6) 0.9350(5) 0.104(3) Uani 0.751(6) 1 d PDU A 1
F2 F 1.6453(5) 1.5165(6) 0.8582(3) 0.098(3) Uani 0.751(6) 1 d PDU A 1
F1 F 1.5978(5) 1.5557(7) 0.9318(5) 0.086(3) Uani 0.751(6) 1 d PDU A 1
C1T C 1.6521(7) 1.5102(6) 0.9228(5) 0.066(3) Uani 0.751(6) 1 d PDU A 1
S1' S 1.7305(5) 1.4835(7) 0.9753(4) 0.067(3) Uani 0.249(6) 1 d PDU A 2
O1T' O 1.7953(4) 1.4867(5) 0.9626(3) 0.088(2) Uani 0.249(6) 1 d PDU A 2
O2T' O 1.7291(13) 1.4782(17) 1.0426(8) 0.085(8) Uani 0.249(6) 1 d PDU A 2
O3T' O 1.6798(12) 1.4282(13) 0.9339(13) 0.101(10) Uani 0.249(6) 1 d PDU A 2
F1' F 1.6184(10) 1.5796(16) 0.9525(16) 0.092(9) Uani 0.249(6) 1 d PDU A 2
F3' F 1.6899(16) 1.5967(16) 0.8908(11) 0.116(8) Uani 0.249(6) 1 d PDU A 2
F2' F 1.7223(17) 1.6340(11) 0.9913(15) 0.125(10) Uani 0.249(6) 1 d PDU A 2
C1T' C 1.6871(10) 1.5778(12) 0.9504(10) 0.080(6) Uani 0.249(6) 1 d PDU A 2
S2 S 2.2077(6) 2.9795(3) 0.9784(3) 0.154(4) Uani 0.634(9) 1 d PDU B 1
O6T O 2.1794(13) 2.9085(8) 0.9441(8) 0.181(8) Uani 0.634(9) 1 d PDU B 1
O5T O 2.2471(12) 3.0260(10) 0.9440(10) 0.204(9) Uani 0.634(9) 1 d PDU B 1
C2T C 2.1287(10) 3.0336(10) 0.9823(8) 0.159(8) Uani 0.634(9) 1 d PDU B 1
F6 F 2.0918(10) 3.0550(14) 0.9215(8) 0.210(9) Uani 0.634(9) 1 d PDU B 1
F5 F 2.1458(11) 3.0965(10) 1.0192(10) 0.217(10) Uani 0.634(9) 1 d PDU B 1
F4 F 2.0816(11) 2.9924(13) 1.0059(11) 0.250(10) Uani 0.634(9) 1 d PDU B 1
O4T O 2.2476(13) 2.9636(11) 1.0448(7) 0.252(11) Uani 0.634(9) 1 d PDU B 1
S2' S 2.1539(11) 2.9477(11) 0.9641(8) 0.199(6) Uani 0.366(9) 1 d PDU B 2
C2T' C 2.2404(14) 2.9979(14) 0.9740(12) 0.194(10) Uani 0.366(9) 1 d PDU B 2
O6T' O 2.1657(19) 2.8724(12) 0.9395(15) 0.199(13) Uani 0.366(9) 1 d PDU B 2
O5T' O 2.1450(19) 2.9474(19) 1.0283(10) 0.186(12) Uani 0.366(9) 1 d PDU B 2
O4T' O 2.1010(14) 2.9930(17) 0.9174(12) 0.153(10) Uani 0.366(9) 1 d PDU B 2
F6' F 2.2909(12) 2.9547(13) 0.9571(12) 0.176(11) Uani 0.366(9) 1 d PDU B 2
F5' F 2.2709(19) 3.018(2) 1.0361(13) 0.290(14) Uani 0.366(9) 1 d PDU B 2
F4' F 2.2325(18) 3.0632(14) 0.9381(19) 0.262(15) Uani 0.366(9) 1 d PDU B 2
O1W O 2.0353(4) 2.8641(4) 0.9224(5) 0.087(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0038 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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
O2 Be1 O6 115.2(6) . . ?
O2 Be1 O7 110.3(6) . . ?
O6 Be1 O7 105.7(5) . . ?
O2 Be1 O1 105.6(5) . . ?
O6 Be1 O1 108.8(6) . . ?
O7 Be1 O1 111.3(6) . . ?
C54 Re2 C53 90.1(4) . . ?
C54 Re2 C52 88.3(4) . . ?
C53 Re2 C52 86.1(4) . . ?
C54 Re2 N6 94.0(3) . . ?
C53 Re2 N6 171.5(3) . . ?
C52 Re2 N6 101.4(3) . . ?
C54 Re2 N5 94.3(4) . . ?
C53 Re2 N5 97.0(3) . . ?
C52 Re2 N5 176.0(3) . . ?
N6 Re2 N5 75.3(2) . . ?
C54 Re2 N4 175.5(3) . . ?
C53 Re2 N4 94.4(3) . . ?
C52 Re2 N4 91.5(3) . . ?
N6 Re2 N4 81.57(19) . . ?
N5 Re2 N4 85.6(2) . . ?
C29 O6 Be1 124.0(5) . . ?
C31 O7 Be1 124.1(5) . . ?
C35 N4 C36 117.3(5) . . ?
C35 N4 Re2 122.9(4) . . ?
C36 N4 Re2 119.7(4) . . ?
C38 N5 C42 118.4(7) . . ?
C38 N5 Re2 124.9(5) . . ?
C42 N5 Re2 116.7(5) . . ?
C47 N6 C43 118.6(6) . . ?
C47 N6 Re2 125.3(5) . . ?
C43 N6 Re2 115.9(5) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 C30 122.8(6) . . ?
O6 C29 C28 115.2(6) . . ?
C30 C29 C28 122.0(6) . . ?
C31 C30 C29 119.6(5) . . ?
C31 C30 C33 121.1(6) . . ?
C29 C30 C33 119.3(5) . . ?
O7 C31 C30 123.3(6) . . ?
O7 C31 C32 114.6(6) . . ?
C30 C31 C32 122.1(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C37 116.5(6) . . ?
C34 C33 C30 122.0(6) . . ?
C37 C33 C30 121.5(6) . . ?
C35 C34 C33 120.5(6) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
N4 C35 C34 122.8(6) . . ?
N4 C35 H35A 118.6 . . ?
C34 C35 H35A 118.6 . . ?
N4 C36 C37 123.2(6) . . ?
N4 C36 H36A 118.4 . . ?
C37 C36 H36A 118.4 . . ?
C36 C37 C33 119.7(6) . . ?
C36 C37 H37A 120.2 . . ?
C33 C37 H37A 120.2 . . ?
N5 C38 C39 124.4(7) . . ?
N5 C38 H38A 117.8 . . ?
C39 C38 H38A 117.8 . . ?
C38 C39 C40 116.8(8) . . ?
C38 C39 C51 120.2(8) . . ?
C40 C39 C51 123.0(9) . . ?
C41 C40 C39 118.3(8) . . ?
C41 C40 C50 121.7(8) . . ?
C39 C40 C50 119.9(8) . . ?
C42 C41 C40 121.3(7) . . ?
C42 C41 H41A 119.3 . . ?
C40 C41 H41A 119.3 . . ?
N5 C42 C41 120.7(7) . . ?
N5 C42 C43 115.7(6) . . ?
C41 C42 C43 123.7(6) . . ?
N6 C43 C44 119.8(7) . . ?
N6 C43 C42 116.3(6) . . ?
C44 C43 C42 123.8(7) . . ?
C45 C44 C43 122.3(7) . . ?
C45 C44 H44A 118.9 . . ?
C43 C44 H44A 118.9 . . ?
C44 C45 C46 117.8(7) . . ?
C44 C45 C48 121.3(8) . . ?
C46 C45 C48 120.9(8) . . ?
C45 C46 C47 117.9(7) . . ?
C45 C46 C49 121.3(8) . . ?
C47 C46 C49 120.8(8) . . ?
N6 C47 C46 123.6(7) . . ?
N6 C47 H47A 118.2 . . ?
C46 C47 H47A 118.2 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C40 C50 H50A 109.5 . . ?
C40 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C40 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C39 C51 H51A 109.5 . . ?
C39 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C39 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O8 C52 Re2 176.0(8) . . ?
O9 C53 Re2 178.6(8) . . ?
O10 C54 Re2 175.6(11) . . ?
C27 Re1 C25 87.5(3) . . ?
C27 Re1 C26 85.6(3) . . ?
C25 Re1 C26 89.2(3) . . ?
C27 Re1 N2 175.9(3) . . ?
C25 Re1 N2 94.3(3) . . ?
C26 Re1 N2 98.1(3) . . ?
C27 Re1 N3 100.9(3) . . ?
C25 Re1 N3 94.4(3) . . ?
C26 Re1 N3 172.7(3) . . ?
N2 Re1 N3 75.3(2) . . ?
C27 Re1 N1 95.4(2) . . ?
C25 Re1 N1 176.9(3) . . ?
C26 Re1 N1 92.0(2) . . ?
N2 Re1 N1 82.66(19) . . ?
N3 Re1 N1 84.06(19) . . ?
C2 O1 Be1 124.2(5) . . ?
C4 O2 Be1 123.8(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 122.3(6) . . ?
O1 C2 C1 115.8(6) . . ?
C3 C2 C1 121.9(6) . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 C6 119.6(6) . . ?
C2 C3 C6 119.9(6) . . ?
O2 C4 C3 122.8(6) . . ?
O2 C4 C5 115.0(6) . . ?
C3 C4 C5 122.2(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C6 C7 115.9(6) . . ?
C10 C6 C3 123.3(6) . . ?
C7 C6 C3 120.7(6) . . ?
C6 C7 C8 120.0(7) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
N1 C8 C7 123.1(7) . . ?
N1 C8 H8A 118.5 . . ?
C7 C8 H8A 118.5 . . ?
N1 C9 C10 123.3(7) . . ?
N1 C9 H9A 118.3 . . ?
C10 C9 H9A 118.3 . . ?
C6 C10 C9 120.6(7) . . ?
C6 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C9 N1 C8 117.0(6) . . ?
C9 N1 Re1 123.0(4) . . ?
C8 N1 Re1 119.9(4) . . ?
C11 N2 C15 118.6(6) . . ?
C11 N2 Re1 124.4(4) . . ?
C15 N2 Re1 116.8(4) . . ?
C16 N3 C20 118.4(5) . . ?
C16 N3 Re1 116.4(4) . . ?
C20 N3 Re1 125.2(4) . . ?
N2 C11 C12 123.8(6) . . ?
N2 C11 H11A 118.1 . . ?
C12 C11 H11A 118.1 . . ?
C11 C12 C13 117.6(7) . . ?
C11 C12 C24 119.4(7) . . ?
C13 C12 C24 123.0(7) . . ?
C14 C13 C12 119.0(7) . . ?
C14 C13 C23 119.6(7) . . ?
C12 C13 C23 121.4(7) . . ?
C13 C14 C15 120.4(6) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
N2 C15 C14 120.6(6) . . ?
N2 C15 C16 115.5(5) . . ?
C14 C15 C16 123.9(6) . . ?
N3 C16 C17 120.2(6) . . ?
N3 C16 C15 115.9(5) . . ?
C17 C16 C15 123.9(6) . . ?
C18 C17 C16 121.9(7) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C19 117.9(6) . . ?
C17 C18 C22 120.7(7) . . ?
C19 C18 C22 121.4(7) . . ?
C20 C19 C18 117.6(7) . . ?
C20 C19 C21 119.9(7) . . ?
C18 C19 C21 122.5(7) . . ?
N3 C20 C19 123.9(6) . . ?
N3 C20 H20A 118.0 . . ?
C19 C20 H20A 118.0 . . ?
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 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C23 H23A 109.5 . . ?
C13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C24 H24A 109.5 . . ?
C12 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C12 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 Re1 178.2(7) . . ?
O4 C26 Re1 179.8(8) . . ?
O5 C27 Re1 176.1(7) . . ?
O2T S1 O3T 115.8(6) . . ?
O2T S1 O1T 113.7(6) . . ?
O3T S1 O1T 110.3(5) . . ?
O2T S1 C1T 105.4(5) . . ?
O3T S1 C1T 102.3(5) . . ?
O1T S1 C1T 108.3(5) . . ?
F3 C1T F2 108.4(10) . . ?
F3 C1T F1 105.8(10) . . ?
F2 C1T F1 103.9(9) . . ?
F3 C1T S1 114.1(8) . . ?
F2 C1T S1 112.2(8) . . ?
F1 C1T S1 111.7(9) . . ?
O2T' S1' O3T' 111.6(11) . . ?
O2T' S1' C1T' 102.3(10) . . ?
O3T' S1' C1T' 103.3(10) . . ?
F1' C1T' F3' 109.4(15) . . ?
F1' C1T' F2' 106.2(14) . . ?
F3' C1T' F2' 107.4(15) . . ?
F1' C1T' S1' 112.4(13) . . ?
F3' C1T' S1' 111.1(12) . . ?
F2' C1T' S1' 110.1(13) . . ?
O5T S2 O4T 113.9(11) . . ?
O5T S2 O6T 112.6(10) . . ?
O4T S2 O6T 111.0(9) . . ?
O5T S2 C2T 107.6(9) . . ?
O4T S2 C2T 105.8(10) . . ?
O6T S2 C2T 105.3(10) . . ?
F5 C2T F6 109.1(14) . . ?
F5 C2T F4 106.6(14) . . ?
F6 C2T F4 106.4(14) . . ?
F5 C2T S2 112.5(13) . . ?
F6 C2T S2 108.4(12) . . ?
F4 C2T S2 113.6(13) . . ?
O5T' S2' O4T' 115.0(13) . . ?
O5T' S2' O6T' 114.9(12) . . ?
O4T' S2' O6T' 112.7(12) . . ?
O5T' S2' C2T' 103.7(11) . . ?
O4T' S2' C2T' 105.1(11) . . ?
O6T' S2' C2T' 103.9(12) . . ?
F5' C2T' F6' 105.6(15) . . ?
F5' C2T' F4' 107.1(15) . . ?
F6' C2T' F4' 106.4(15) . . ?
F5' C2T' S2' 111.5(14) . . ?
F6' C2T' S2' 113.6(14) . . ?
F4' C2T' S2' 112.1(14) . . ?
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
Be1 O2 1.590(9) . ?
Be1 O6 1.601(9) . ?
Be1 O7 1.610(10) . ?
Be1 O1 1.618(9) . ?
Re2 C54 1.911(8) . ?
Re2 C53 1.924(8) . ?
Re2 C52 1.928(8) . ?
Re2 N6 2.175(6) . ?
Re2 N5 2.177(6) . ?
Re2 N4 2.203(5) . ?
O6 C29 1.279(8) . ?
O7 C31 1.271(8) . ?
N4 C35 1.326(8) . ?
N4 C36 1.350(8) . ?
N5 C38 1.340(10) . ?
N5 C42 1.353(9) . ?
N6 C47 1.328(10) . ?
N6 C43 1.363(9) . ?
C28 C29 1.486(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.414(9) . ?
C30 C31 1.399(9) . ?
C30 C33 1.488(8) . ?
C31 C32 1.509(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.391(9) . ?
C33 C37 1.391(9) . ?
C34 C35 1.384(9) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.380(9) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C39 1.395(13) . ?
C38 H38A 0.9500 . ?
C39 C40 1.406(12) . ?
C39 C51 1.497(13) . ?
C40 C41 1.388(12) . ?
C40 C50 1.497(12) . ?
C41 C42 1.380(11) . ?
C41 H41A 0.9500 . ?
C42 C43 1.468(10) . ?
C43 C44 1.386(10) . ?
C44 C45 1.367(11) . ?
C44 H44A 0.9500 . ?
C45 C46 1.395(12) . ?
C45 C48 1.486(11) . ?
C46 C47 1.404(11) . ?
C46 C49 1.499(12) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 O8 1.127(10) . ?
C53 O9 1.143(10) . ?
C54 O10 1.154(10) . ?
Re1 C27 1.913(7) . ?
Re1 C25 1.921(7) . ?
Re1 C26 1.922(7) . ?
Re1 N2 2.156(6) . ?
Re1 N3 2.161(5) . ?
Re1 N1 2.220(5) . ?
O1 C2 1.264(8) . ?
O2 C4 1.283(8) . ?
C1 C2 1.506(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.407(9) . ?
C3 C4 1.393(9) . ?
C3 C6 1.495(8) . ?
C4 C5 1.487(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C10 1.377(10) . ?
C6 C7 1.383(10) . ?
C7 C8 1.387(10) . ?
C7 H7A 0.9500 . ?
C8 N1 1.333(9) . ?
C8 H8A 0.9500 . ?
C9 N1 1.312(9) . ?
C9 C10 1.384(10) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
N2 C11 1.342(9) . ?
N2 C15 1.346(8) . ?
N3 C16 1.348(8) . ?
N3 C20 1.355(9) . ?
C11 C12 1.392(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.396(11) . ?
C12 C24 1.511(11) . ?
C13 C14 1.373(11) . ?
C13 C23 1.504(11) . ?
C14 C15 1.409(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.467(9) . ?
C16 C17 1.395(9) . ?
C17 C18 1.377(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.406(10) . ?
C18 C22 1.494(10) . ?
C19 C20 1.389(10) . ?
C19 C21 1.486(11) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O3 1.143(9) . ?
C26 O4 1.126(9) . ?
C27 O5 1.144(9) . ?
S1 O2T 1.408(8) . ?
S1 O3T 1.438(8) . ?
S1 O1T 1.440(7) . ?
S1 C1T 1.772(13) . ?
F3 C1T 1.316(12) . ?
F2 C1T 1.333(10) . ?
F1 C1T 1.333(11) . ?
S1' O2T' 1.427(12) . ?
S1' O3T' 1.442(13) . ?
S1' C1T' 1.804(18) . ?
F1' C1T' 1.302(14) . ?
F3' C1T' 1.310(15) . ?
F2' C1T' 1.329(15) . ?
S2 O5T 1.410(12) . ?
S2 O4T 1.416(12) . ?
S2 O6T 1.427(10) . ?
S2 C2T 1.764(18) . ?
C2T F5 1.304(14) . ?
C2T F6 1.325(14) . ?
C2T F4 1.327(14) . ?
S2' O5T' 1.407(13) . ?
S2' O4T' 1.412(13) . ?
S2' O6T' 1.418(13) . ?
S2' C2T' 1.79(2) . ?
C2T' F5' 1.319(15) . ?
C2T' F6' 1.321(15) . ?
C2T' F4' 1.324(15) . ?
