# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_BALA33_0m

_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H19 N5 O2 Re, F6 P, H2 O'
_chemical_formula_sum            'C27 H21 F6 N5 O3 P Re'
_chemical_formula_weight         794.66
_chemical_melting_point          ?
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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9820(2)
_cell_length_b                   8.17950(10)
_cell_length_c                   24.0881(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.4190(10)
_cell_angle_gamma                90.00
_cell_volume                     2668.08(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.60
_cell_measurement_theta_min      3.341
_exptl_absorpt_coefficient_mu    10.237
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.4202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single-crystal sample,
which was mounted on a loop fiber. Data were collected using a Bruker Platform
diffractometer, equipped with a Bruker SMART 4 K Charged-Coupled Device
(CCD) Area Detector using the program APEX2 and a Nonius FR591 rotating
anode equiped with a Montel 200 optics The crystal-to-detector distance was
5.0 cm, and the data collection was carried out in 512 x 512 pixel
mode. The initial unit-cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 10.0 degree scan
in 33 frames over four different parts of the reciprocal space (132 frames
total). One complete sphere of data was collected, to better than 0.80 Å
resolution. 
;
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0091
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            99183
_diffrn_reflns_theta_full        71.16
_diffrn_reflns_theta_max         71.16
_diffrn_reflns_theta_min         3.34
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                5013
_reflns_number_total             5025
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.453
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.080
_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)+(0.0334P)²+10.6351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0654
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C15(H15), C12(H12), C13(H13), C14(H14), C18(H18), C1(H1),
 C2(H2), C3(H3), C4(H4), C24(H24), C25(H25), C21(H21), C22(H22)
2.c Fitted hexagon refined as free rotating group:
 C9(C10,N2,C6,C7,C8), C15(N3,C11,C12,C13,C14), C5(N1,C1,C2,C3,C4), C24(C25,N5,
 C21,C22,C23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Re1 Re 0.470641(9) 0.903205(16) 0.357613(6) 0.00960(6) Uani 1 d . . .
P1 P 0.89206(6) 0.57088(11) 0.32409(4) 0.01564(17) Uani 1 d . . .
O1 O 0.44191(18) 1.1129(3) 0.45705(10) 0.0158(5) Uani 1 d . . .
F5 F 0.82738(16) 0.4561(3) 0.27537(9) 0.0233(4) Uani 1 d . . .
C27 C 0.3940(2) 1.0687(4) 0.31072(15) 0.0156(7) Uani 1 d . . .
F6 F 0.83216(18) 0.7262(3) 0.29447(11) 0.0350(6) Uani 1 d . . .
F2 F 0.97023(17) 0.5954(4) 0.28676(11) 0.0382(7) Uani 1 d . . .
C9 C 0.57098(13) 0.45030(19) 0.44426(9) 0.0130(6) Uani 1 d . . .
H9 H 0.5419 0.3531 0.4517 0.016 Uiso 1 calc . . R
C10 C 0.51246(9) 0.5769(2) 0.41580(9) 0.0117(6) Uani 1 d . . G
N2 N 0.55585(11) 0.72212(19) 0.40469(8) 0.0098(5) Uani 1 d . . G
C6 C 0.65777(12) 0.74079(19) 0.42203(9) 0.0113(6) Uani 1 d . . G
C7 C 0.71630(9) 0.6142(2) 0.45049(9) 0.0121(6) Uani 1 d . . G
H7 H 0.7845 0.6267 0.4621 0.015 Uiso 1 calc . . R
C8 C 0.67290(12) 0.4690(2) 0.46160(9) 0.0123(6) Uani 1 d . . G
F3 F 0.95728(18) 0.6845(3) 0.37336(10) 0.0360(6) Uani 1 d . . .
C15 C 0.26395(12) 0.7322(2) 0.34345(9) 0.0150(6) Uani 1 d . . .
H15 H 0.2369 0.8244 0.3229 0.018 Uiso 1 calc . . R
N3 N 0.36565(12) 0.7194(2) 0.36463(8) 0.0106(5) Uani 1 d . . G
C11 C 0.40611(9) 0.5815(2) 0.39540(9) 0.0118(6) Uani 1 d . . G
C12 C 0.34486(13) 0.4565(2) 0.40499(9) 0.0145(6) Uani 1 d . . G
H12 H 0.3719 0.3642 0.4256 0.017 Uiso 1 calc . . R
C13 C 0.24315(13) 0.4692(2) 0.38381(10) 0.0166(7) Uani 1 d . . G
H13 H 0.2022 0.3855 0.3902 0.020 Uiso 1 calc . . R
C14 C 0.20270(9) 0.6071(3) 0.35304(10) 0.0168(7) Uani 1 d . . G
H14 H 0.1347 0.6156 0.3389 0.020 Uiso 1 calc . . R
C16 C 0.4012(2) 0.7230(4) 0.23977(15) 0.0163(7) Uani 1 d . . .
H16 H 0.345(3) 0.777(5) 0.2427(18) 0.020 Uiso 1 d . . R
N4 N 0.4833(2) 0.7532(3) 0.28188(12) 0.0125(5) Uani 1 d . . .
C20 C 0.5668(2) 0.6760(4) 0.27835(15) 0.0164(7) Uani 1 d . . .
H20 H 0.627(3) 0.698(5) 0.3081(18) 0.020 Uiso 1 d . . R
C19 C 0.5703(3) 0.5645(5) 0.23574(16) 0.0203(7) Uani 1 d . . .
H19 H 0.626(3) 0.515(6) 0.2361(19) 0.024 Uiso 1 d . . R
C18 C 0.4854(3) 0.5315(4) 0.19406(16) 0.0209(7) Uani 1 d . . .
H18 H 0.4857 0.4553 0.1655 0.025 Uiso 1 calc . . R
C17 C 0.3995(3) 0.6145(4) 0.19560(16) 0.0196(7) Uani 1 d . . .
H17 H 0.338(3) 0.601(5) 0.166(2) 0.024 Uiso 1 d . . R
C5 C 0.69057(13) 0.8882(2) 0.40002(9) 0.0132(6) Uani 1 d . . .
N1 N 0.61787(10) 0.9860(2) 0.36593(8) 0.0111(5) Uani 1 d . . G
C1 C 0.64410(13) 1.1260(2) 0.34051(9) 0.0167(7) Uani 1 d . . G
H1 H 0.5955 1.1914 0.3177 0.020 Uiso 1 calc . . R
C2 C 0.74303(15) 1.1682(2) 0.34919(9) 0.0195(7) Uani 1 d . . G
H2 H 0.7606 1.2618 0.3322 0.023 Uiso 1 calc . . R
C3 C 0.81573(10) 1.0704(3) 0.38328(10) 0.0184(7) Uani 1 d . . G
H3 H 0.8819 1.0986 0.3891 0.022 Uiso 1 calc . . R
C4 C 0.78951(12) 0.9304(2) 0.40870(9) 0.0153(7) Uani 1 d . . G
H4 H 0.8382 0.8649 0.4315 0.018 Uiso 1 calc . . R
C24 C 0.69692(10) 0.1924(2) 0.51036(10) 0.0153(6) Uani 1 d . . .
H24 H 0.6291 0.1876 0.5063 0.018 Uiso 1 calc . . R
C25 C 0.75690(13) 0.0643(2) 0.53643(9) 0.0184(7) Uani 1 d . . G
H25 H 0.7292 -0.0261 0.5499 0.022 Uiso 1 calc . . R
N5 N 0.85829(13) 0.0716(2) 0.54244(9) 0.0160(6) Uani 1 d . . G
C21 C 0.89971(10) 0.2068(2) 0.52237(10) 0.0188(7) Uani 1 d . . G
H21 H 0.9675 0.2116 0.5264 0.023 Uiso 1 calc . . R
C22 C 0.83973(13) 0.3348(2) 0.49629(9) 0.0160(7) Uani 1 d . . G
H22 H 0.8674 0.4253 0.4829 0.019 Uiso 1 calc . . R
C23 C 0.73834(13) 0.3276(2) 0.49029(9) 0.0119(6) Uani 1 d . . G
F1 F 0.9511(2) 0.4126(3) 0.35401(12) 0.0484(8) Uani 1 d . . .
F4 F 0.8138(2) 0.5461(3) 0.36179(12) 0.0404(6) Uani 1 d . . .
C26 C 0.4538(2) 1.0291(4) 0.41992(14) 0.0125(6) Uani 1 d . . .
O2 O 0.34770(19) 1.1723(3) 0.28403(11) 0.0252(6) Uani 1 d . . .
O3 O 0.08317(19) 0.2666(3) 0.45529(12) 0.0250(6) Uani 1 d . . .
H3A H 0.0854 0.1645 0.4491 0.037 Uiso 1 d . . G
H3B H 0.0416 0.3113 0.4277 0.037 Uiso 1 d . . G


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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 C27 1.911(4) . ?
Re1 N2 2.0558(13) . ?
Re1 N3 2.1371(13) . ?
Re1 N4 2.242(3) . ?
Re1 N1 2.1287(13) . ?
Re1 C26 1.883(3) . ?
P1 F5 1.596(2) . ?
P1 F6 1.590(2) . ?
P1 F2 1.591(2) . ?
P1 F3 1.601(2) . ?
P1 F1 1.606(3) . ?
P1 F4 1.600(2) . ?
O1 C26 1.171(4) . ?
C27 O2 1.159(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C9 C8 1.3900 . ?
C10 N2 1.3900 . ?
C10 C11 1.4457(18) . ?
N2 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 C5 1.4376(19) . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 C23 1.5285(18) . ?
C15 H15 0.9300 . ?
C15 N3 1.3900 . ?
C15 C14 1.3900 . ?
N3 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C16 H16 0.92(4) . ?
C16 N4 1.352(4) . ?
C16 C17 1.381(5) . ?
N4 C20 1.349(4) . ?
C20 H20 0.98(4) . ?
C20 C19 1.383(5) . ?
C19 H19 0.88(5) . ?
C19 C18 1.376(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.388(5) . ?
C17 H17 0.98(5) . ?
C5 N1 1.3900 . ?
C5 C4 1.3900 . ?
N1 C1 1.3900 . ?
C1 H1 0.9300 . ?
C1 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C24 C23 1.3900 . ?
C25 H25 0.9300 . ?
C25 N5 1.3900 . ?
N5 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
O3 H3A 0.8497 . ?
O3 H3B 0.8496 . ?

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
C27 Re1 N2 177.16(12) . . ?
C27 Re1 N3 104.48(11) . . ?
C27 Re1 N4 93.03(13) . . ?
C27 Re1 N1 102.52(11) . . ?
N2 Re1 N3 76.39(7) . . ?
N2 Re1 N4 84.39(9) . . ?
N2 Re1 N1 76.31(7) . . ?
N3 Re1 N4 82.77(9) . . ?
N1 Re1 N3 152.08(7) . . ?
N1 Re1 N4 88.88(9) . . ?
C26 Re1 C27 85.47(14) . . ?
C26 Re1 N2 97.15(11) . . ?
C26 Re1 N3 95.57(11) . . ?
C26 Re1 N4 177.43(11) . . ?
C26 Re1 N1 93.49(11) . . ?
F5 P1 F3 179.44(15) . . ?
F5 P1 F1 89.41(14) . . ?
F5 P1 F4 90.03(13) . . ?
F6 P1 F5 90.08(13) . . ?
F6 P1 F2 90.28(15) . . ?
F6 P1 F3 90.46(14) . . ?
F6 P1 F1 179.16(17) . . ?
F6 P1 F4 89.86(16) . . ?
F2 P1 F5 90.10(13) . . ?
F2 P1 F3 90.06(14) . . ?
F2 P1 F1 90.38(17) . . ?
F2 P1 F4 179.81(17) . . ?
F3 P1 F1 90.06(15) . . ?
F4 P1 F3 89.81(14) . . ?
F4 P1 F1 89.47(17) . . ?
O2 C27 Re1 177.5(3) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 N2 120.0 . . ?
C9 C10 C11 128.07(13) . . ?
N2 C10 C11 111.92(13) . . ?
C10 N2 Re1 120.08(9) . . ?
C6 N2 Re1 119.77(9) . . ?
C6 N2 C10 120.0 . . ?
N2 C6 C7 120.0 . . ?
N2 C6 C5 112.25(13) . . ?
C7 C6 C5 127.15(13) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C23 120.41(14) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C23 119.52(14) . . ?
N3 C15 H15 120.0 . . ?
N3 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 N3 Re1 125.32(9) . . ?
C11 N3 Re1 114.62(9) . . ?
C11 N3 C15 120.0 . . ?
N3 C11 C10 116.76(13) . . ?
N3 C11 C12 120.0 . . ?
C12 C11 C10 123.24(13) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
N4 C16 H16 116(3) . . ?
N4 C16 C17 122.9(3) . . ?
C17 C16 H16 121(3) . . ?
C16 N4 Re1 119.1(2) . . ?
C20 N4 Re1 123.5(2) . . ?
C20 N4 C16 117.0(3) . . ?
N4 C20 H20 118(2) . . ?
N4 C20 C19 123.1(3) . . ?
C19 C20 H20 119(3) . . ?
C20 C19 H19 119(3) . . ?
C18 C19 C20 119.2(3) . . ?
C18 C19 H19 121(3) . . ?
C19 C18 H18 120.7 . . ?
C19 C18 C17 118.6(3) . . ?
C17 C18 H18 120.7 . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 H17 118(3) . . ?
C18 C17 H17 122(3) . . ?
N1 C5 C6 116.56(14) . . ?
N1 C5 C4 120.0 . . ?
C4 C5 C6 123.34(14) . . ?
C5 N1 Re1 114.85(10) . . ?
C1 N1 Re1 125.15(10) . . ?
C1 N1 C5 120.0 . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
N5 C25 C24 120.0 . . ?
N5 C25 H25 120.0 . . ?
C25 N5 C21 120.0 . . ?
N5 C21 H21 120.0 . . ?
N5 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C8 120.32(14) . . ?
C22 C23 C8 119.68(14) . . ?
C22 C23 C24 120.0 . . ?
O1 C26 Re1 177.1(3) . . ?
H3A O3 H3B 109.5 . . ?

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
Re1 N2 C6 C7 -175.64(14) . . . . ?
Re1 N2 C6 C5 -3.88(17) . . . . ?
Re1 N3 C11 C10 -2.98(18) . . . . ?
Re1 N3 C11 C12 177.29(13) . . . . ?
Re1 N4 C20 C19 170.0(3) . . . . ?
Re1 N1 C1 C2 179.81(15) . . . . ?
C27 Re1 N2 C10 -105(2) . . . . ?
C27 Re1 N2 C6 70(2) . . . . ?
C27 Re1 N3 C15 -5.54(16) . . . . ?
C27 Re1 N3 C11 177.34(14) . . . . ?
C27 Re1 N4 C16 -47.8(3) . . . . ?
C27 Re1 N4 C20 139.4(3) . . . . ?
C27 Re1 N1 C5 178.43(14) . . . . ?
C27 Re1 N1 C1 -1.38(16) . . . . ?
C27 Re1 C26 O1 -13(5) . . . . ?
C9 C10 N2 Re1 175.62(14) . . . . ?
C9 C10 N2 C6 0.0 . . . . ?
C9 C10 C11 N3 -175.78(12) . . . . ?
C9 C10 C11 C12 3.9(2) . . . . ?
C9 C8 C23 C24 -13.7(2) . . . . ?
C9 C8 C23 C22 166.32(13) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C10 C9 C8 C23 -176.99(19) . . . . ?
C10 N2 C6 C7 0.0 . . . . ?
C10 N2 C6 C5 171.76(19) . . . . ?
C10 C11 C12 C13 -179.7(2) . . . . ?
N2 Re1 C27 O2 -151(6) . . . . ?
N2 Re1 N3 C15 177.24(13) . . . . ?
N2 Re1 N3 C11 0.13(11) . . . . ?
N2 Re1 N4 C16 133.4(2) . . . . ?
N2 Re1 N4 C20 -39.5(3) . . . . ?
N2 Re1 N1 C5 -4.22(11) . . . . ?
N2 Re1 N1 C1 175.96(14) . . . . ?
N2 Re1 C26 O1 166(5) . . . . ?
N2 C10 C11 N3 5.2(2) . . . . ?
N2 C10 C11 C12 -175.07(12) . . . . ?
N2 C6 C7 C8 0.0 . . . . ?
N2 C6 C5 N1 0.0(2) . . . . ?
N2 C6 C5 C4 -176.45(12) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C23 177.02(19) . . . . ?
C6 C5 N1 Re1 3.63(18) . . . . ?
C6 C5 N1 C1 -176.5(2) . . . . ?
C6 C5 C4 C3 176.3(2) . . . . ?
C7 C6 C5 N1 171.01(13) . . . . ?
C7 C6 C5 C4 -5.4(2) . . . . ?
C7 C8 C23 C24 169.28(13) . . . . ?
C7 C8 C23 C22 -10.7(2) . . . . ?
C8 C9 C10 N2 0.0 . . . . ?
C8 C9 C10 C11 -178.9(2) . . . . ?
C15 N3 C11 C10 179.7(2) . . . . ?
C15 N3 C11 C12 0.0 . . . . ?
N3 Re1 C27 O2 102(7) . . . . ?
N3 Re1 N2 C10 2.95(11) . . . . ?
N3 Re1 N2 C6 178.58(12) . . . . ?
N3 Re1 N4 C16 56.4(2) . . . . ?
N3 Re1 N4 C20 -116.4(3) . . . . ?
N3 Re1 N1 C5 -16.5(2) . . . . ?
N3 Re1 N1 C1 163.66(15) . . . . ?
N3 Re1 C26 O1 -117(5) . . . . ?
N3 C15 C14 C13 0.0 . . . . ?
N3 C11 C12 C13 0.0 . . . . ?
C11 C10 N2 Re1 -5.27(17) . . . . ?
C11 C10 N2 C6 179.10(19) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C14 C15 N3 Re1 -176.98(15) . . . . ?
C14 C15 N3 C11 0.0 . . . . ?
C16 N4 C20 C19 -2.9(5) . . . . ?
N4 Re1 C27 O2 -175(100) . . . . ?
N4 Re1 N2 C10 -80.95(12) . . . . ?
N4 Re1 N2 C6 94.69(12) . . . . ?
N4 Re1 N3 C15 -96.81(13) . . . . ?
N4 Re1 N3 C11 86.07(12) . . . . ?
N4 Re1 N1 C5 -88.71(12) . . . . ?
N4 Re1 N1 C1 91.47(13) . . . . ?
N4 Re1 C26 O1 -68(6) . . . . ?
N4 C16 C17 C18 0.2(5) . . . . ?
N4 C20 C19 C18 1.2(6) . . . . ?
C20 C19 C18 C17 1.4(6) . . . . ?
C19 C18 C17 C16 -2.0(5) . . . . ?
C17 C16 N4 Re1 -171.1(3) . . . . ?
C17 C16 N4 C20 2.2(5) . . . . ?
C5 C6 C7 C8 -170.4(2) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
N1 Re1 C27 O2 -86(7) . . . . ?
N1 Re1 N2 C10 -171.16(12) . . . . ?
N1 Re1 N2 C6 4.48(11) . . . . ?
N1 Re1 N3 C15 -170.45(15) . . . . ?
N1 Re1 N3 C11 12.4(2) . . . . ?
N1 Re1 N4 C16 -150.3(2) . . . . ?
N1 Re1 N4 C20 36.9(3) . . . . ?
N1 Re1 C26 O1 89(5) . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C4 C5 N1 Re1 -179.83(14) . . . . ?
C4 C5 N1 C1 0.0 . . . . ?
C24 C25 N5 C21 0.0 . . . . ?
C25 C24 C23 C8 -180.0(2) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C25 N5 C21 C22 0.0 . . . . ?
N5 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C8 180.0(2) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C23 C24 C25 N5 0.0 . . . . ?
C26 Re1 C27 O2 7(7) . . . . ?
C26 Re1 N2 C10 96.98(14) . . . . ?
C26 Re1 N2 C6 -87.39(14) . . . . ?
C26 Re1 N3 C15 81.21(15) . . . . ?
C26 Re1 N3 C11 -95.91(13) . . . . ?
C26 Re1 N4 C16 7(3) . . . . ?
C26 Re1 N4 C20 -166(2) . . . . ?
C26 Re1 N1 C5 92.30(14) . . . . ?
C26 Re1 N1 C1 -87.52(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1017263'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_BALA30_0m

# start Validation Reply Form
_vrf_REFNR01_I                   
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: Data collection was not completed due to poor diffracting crystal.
Other crystals were grown, but none of them diffract.
The discussion will not be possible on bond lenght and angle. Only the
connectivity of the atoms shall be discussed in the present communication.
;
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Data collection was not completed due to poor diffracting crystal.
Other crystals were grown, but none of them diffract.
The discussion will not be possible on bond lenght and angle. Only the
connectivity of the atoms shall be discussed in the present communication.
;
_vrf_RFACR01_I                   
;
PROBLEM: The value of the weighted R factor is > 0.25
RESPONSE: Due to incompleted data collection and poorly diffracting crystal.
;
_vrf_RINTA01_I                   
;
PROBLEM: The value of the Rint is greater than 0.12
RESPONSE: Due to incompleted data collection and poorly diffracting crystal.
;

_vrf_PLAT020_I                   
;
PROBLEM: The value of the Rint is greater than 0.12
RESPONSE: Due to incompleted data collection and poorly diffracting crystal.
;

_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      16.11 Degree
RESPONSE: Data collection was not completed due to poor diffracting crystal.
Other crystals were grown, but none of them diffract.
The discussion will not be possible on bond lenght and angle. Only the
connectivity of the atoms shall be discussed in the present communication.
;
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full low
RESPONSE: Due to incompleted data collection and poorly diffracting crystal.
;
_vrf_PLAT088_I                   
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.48 Note  
RESPONSE: Data collection was not completed due to poor diffracting crystal.
Other crystals were grown, but none of them diffract.
The discussion will not be possible on bond lenght and angle. Only the
connectivity of the atoms shall be discussed in the present communication.
;
_vrf_PLAT241_I                   
;
PROBLEM: High Ueq as compared to neighbors
RESPONSE: Check. Atoms are well assigned. Might be due to the incompleted
data collection.
;
_vrf_PLAT242_I                   
;
PROBLEM: Low Ueq as compared to neighbors
RESPONSE: Check. Atoms are well assigned. Might be due to the incompleted
data collection.
;
_vrf_PLAT309_I                   
;
PROBLEM: Single bonded oxygen
RESPONSE: Check. Due to disorder of the oxygen. ISOR instruction was 
applied.
;

_vrf_PLAT342_I                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.1045 Ang.  
RESPONSE: Data collection was not completed due to poor diffracting crystal.
Other crystals were grown, but none of them diffract.
The discussion will not be possible on bond lenght and angle. Only the
connectivity of the atoms shall be discussed in the present communication.
;
_vrf_PLAT602_I                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Tried to assign the residual electron density within the cavity.
However, it did not made any chemical sense due to poor data collection.
Solvent mask was used in Olex2.
;

_vrf_PLAT906_I                   
;
Problem: Large K value in the analysis of variance
RESPONSE: Due to incompleted data collection and poorly diffracting crystal.
;
_vrf_PLAT911_I                   
;
Problem: Missing # FCF Refl between THmin & STh/L = 0.390
RESPONSE: Due to incompleted data collection and poorly diffracting crystal.
;
_vrf_PLAT920_I                   
;
PROBLEM: Theta(Max)  in CIF and FCF Differ by ...........      20.90 Degree
RESPONSE: Data collection was not completed due to poor diffracting crystal.
Other crystals were grown, but none of them diffract.
The discussion will not be possible on bond lenght and angle. Only the
connectivity of the atoms shall be discussed in the present communication.
;
_vrf_PLAT925_I                   
;
PROBLEM: The Reported and Calculated Rho(max) Differ by .       3.17 eA-3  
RESPONSE: Data collection was not completed due to poor diffracting crystal.
Other crystals were grown, but none of them diffract.
The discussion will not be possible on bond lenght and angle. Only the
connectivity of the atoms shall be discussed in the present communication.
;

_vrf_PLAT926_I                   
;
Problem: Reported and calculated R1 differ by -0.0268
RESPONSE: Due to incompleted data collection and poorly diffracting crystal.
;

_vrf_PLAT927_I                   
;
Problem: Reported and calculated wR2 differ by -0.0339
RESPONSE: Due to incompleted data collection and poorly diffracting crystal.
;

_vrf_PLAT928_I                   
;
Problem: Reported and calculated S value differ by -0.121
RESPONSE: Due to incompleted data collection and poorly diffracting crystal.
;

_vrf_PLAT973_I                   
;
PROBLEM: Check Calcd Positive Residual Density on     Re1       4.28 eA-3  
RESPONSE: Check. Damp instruction was removed and few more refinement 
cycles were done. Atoms are not wrongly assigned. Might be due to the poor
quality of the data.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C88 H56 N16 O8 Re4, 4(F6 P)'
_chemical_formula_sum            'C88 H56 F24 N16 O8 P4 Re4'
_chemical_formula_weight         2790.21
_chemical_melting_point          ?
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'
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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.917(16)
_cell_length_b                   12.514(7)
_cell_length_c                   32.083(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.010(9)
_cell_angle_gamma                90.00
_cell_volume                     11181(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2011
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      35.265
_cell_measurement_theta_min      2.761
_exptl_absorpt_coefficient_mu    9.638
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.3258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1469 before and 0.1067 after correction.
The Ratio of minimum to maximum transmission is 0.4360.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark brown'

_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1522
_diffrn_reflns_av_unetI/netI     0.1580
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9905
_diffrn_reflns_theta_full        16.11
_diffrn_reflns_theta_max         16.11
_diffrn_reflns_theta_min         1.27
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                1384
_reflns_number_total             2641
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         2641
_refine_ls_number_restraints     673
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0916
_refine_ls_restrained_S_all      2.219
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2344
_refine_ls_wR_factor_ref         0.2646
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-C1 = C1-C4 = C4-C3 = C3-C5 = C5-N1 = N1-C2
 1.39 with sigma of 0.02
 C6-C7 = C7-C8 = C8-C9 = C9-C10 = C10-N2 = N2-C6
 1.39 with sigma of 0.02
 C11-C12 = C12-C13 = C13-C14 = C14-C15 = C15-N3 = N3-C11
 1.39 with sigma of 0.02
 C26-C27 = C27-C28 = C28-C29 = C29-C30 = C30-N6 = N6-C26
 1.39 with sigma of 0.02
 C2-C3 = C1-C5 = C4-N1
 2.78 with sigma of 0.02
 C6-C9 = C7-C10 = C8-N2
 2.78 with sigma of 0.02
 C11-C14 = C12-C15 = C13-N3
 2.78 with sigma of 0.02
 C31-C34 = C32-C35 = C33-N7
 2.78 with sigma of 0.02
 C26-C29 = C27-C30 = C28-N6
 2.78 with sigma of 0.02
 C2-C4 = C1-C3 = C4-C5 = C3-N1 = C5-C2
 2.41 with sigma of 0.04
 C6-C8 = C7-C9 = C8-C10 = C9-N2 = C10-C6
 2.41 with sigma of 0.04
 C11-C13 = C12-C14 = C13-C15 = C14-N3 = C15-C11
 2.41 with sigma of 0.04
 C31-C33 = C32-C34 = C33-C35 = C34-N7 = C35-C31
 2.41 with sigma of 0.04
 C26-C28 = C27-C29 = C28-C30 = C29-N6 = C30-C26
 2.41 with sigma of 0.04
 P2-F7 \\sim P2-F8 \\sim P2-F9 \\sim P2-F10 \\sim P2-F11 \\sim P2-F12
 with sigma of 0.02
3. Restrained planarity
 C17, C20, N4, C19, C16, C18
 with sigma of 0.1
 N2, C6, C7, C8, C9, C10
 with sigma of 0.1
 C11, C12, C13, C14, C15, N3
 with sigma of 0.1
4. Rigid bond restraints
 C2, C1, C4, C3, C5, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C44, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C7, C8, C9, C10, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, C15, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C32, C33, C34, C35, N7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, C27, C28, C29, C30, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C25, C24, C23, C22, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17, C20, N4, C19, C16, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, N8, C36, C37, C39, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, C42, Re1, O1, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2, C3, C4, C5, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, C13, C12, C11, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P1, F5, F1, F6, F2, F4, F3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P2, F7, F12, F8, F10, F11, F9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C44 \\sim O4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C43 \\sim O3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C40 \\sim N8 \\sim C36 \\sim C37 \\sim C39 \\sim C38: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
C17 \\sim C20 \\sim N4 \\sim C19 \\sim C16 \\sim C18: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
C2 \\sim C1 \\sim C4 \\sim C3 \\sim C5 \\sim N1: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim N2: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim N3: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim N7: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim N6: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
N5 \\sim C25 \\sim C24 \\sim C23 \\sim C22 \\sim C21: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
Re1 \\sim O1 \\sim O2 \\sim C41 \\sim C42: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim N1: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
C14 \\sim C13 \\sim C12 \\sim C11 \\sim N3: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
P1 \\sim F5 \\sim F1 \\sim F6 \\sim F2 \\sim F4 \\sim F3: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
P2 \\sim F7 \\sim F12 \\sim F8 \\sim F10 \\sim F11 \\sim F9: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(N4) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N3) \\sim Ueq,
Uanis(N8) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.02
Uanis(N2) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
6.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C23(H23), C22(H22), C21(H21), C35(H35), C34(H34), C33(H33),
 C32(H32), C36(H36), C37(H37), C39(H39), C40(H40), C29(H29), C27(H27), C1(H1),
 C2(H2), C3(H3), C4(H4), C17(H17), C16(H16), C20(H20), C19(H19), C13(H13),
 C12(H12), C15(H15), C9(H9), C14(H14), C7(H7)
6.b Fitted hexagon refined as free rotating group:
 N5(C25,C24,C23,C22,C21), N7(C35,C34,C33,C32,C31), N8(C36,C37,C38,C39,C40),
 C1(C2,C3,C4,C5,N1), C18(C17,C16,N4,C20,C19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
N5 N 0.600(2) 0.743(5) 0.407(2) 0.11(3) Uani 1 d . . . U
C25 C 0.614(2) 0.756(5) 0.449(2) 0.10(3) Uani 1 d . . G U
C24 C 0.644(3) 0.681(7) 0.4700(16) 0.13(3) Uani 1 d . . G U
H24 H 0.6533 0.6896 0.4982 0.159 Uiso 1 calc . . R .
C23 C 0.659(2) 0.592(6) 0.448(2) 0.15(3) Uani 1 d . . G U
H23 H 0.6791 0.5418 0.4622 0.174 Uiso 1 calc . . R .
C22 C 0.645(3) 0.579(5) 0.406(2) 0.14(3) Uani 1 d . . G U
H22 H 0.6554 0.5199 0.3920 0.171 Uiso 1 calc . . R .
C21 C 0.615(2) 0.655(6) 0.3858(16) 0.12(3) Uani 1 d . . G U
H21 H 0.6060 0.6457 0.3577 0.149 Uiso 1 calc . . R .
N7 N 0.512(2) 1.000(4) 0.387(3) 0.11(3) Uani 1 d . . D U
C35 C 0.487(3) 1.047(6) 0.3532(19) 0.13(3) Uani 1 d . . DG U
H35 H 0.4826 1.0101 0.3282 0.152 Uiso 1 calc . . R .
C34 C 0.468(2) 1.150(7) 0.356(2) 0.15(3) Uani 1 d . . DG U
H34 H 0.4517 1.1813 0.3336 0.179 Uiso 1 calc . . R .
C33 C 0.475(3) 1.205(4) 0.394(3) 0.15(3) Uani 1 d . . DG U
H33 H 0.4625 1.2739 0.3962 0.179 Uiso 1 calc . . R .
C32 C 0.500(3) 1.158(7) 0.428(2) 0.14(3) Uani 1 d . . DG U
H32 H 0.5042 1.1955 0.4533 0.164 Uiso 1 calc . . R .
C31 C 0.518(2) 1.056(7) 0.425(2) 0.11(3) Uani 1 d . . DG U
N8 N 0.635(2) 1.088(6) 0.6455(16) 0.11(3) Uani 1 d . . . U
C36 C 0.615(3) 1.158(5) 0.615(3) 0.15(3) Uani 1 d . . G U
H36 H 0.6100 1.2294 0.6221 0.176 Uiso 1 calc . . R .
C37 C 0.602(3) 1.121(7) 0.575(2) 0.16(3) Uani 1 d . . G U
H37 H 0.5888 1.1681 0.5551 0.190 Uiso 1 calc . . R .
C38 C 0.609(3) 1.015(8) 0.5653(17) 0.15(4) Uani 1 d . . G U
C39 C 0.629(3) 0.945(5) 0.595(3) 0.18(4) Uani 1 d . . G U
H39 H 0.6340 0.8736 0.5887 0.218 Uiso 1 calc . . R .
C40 C 0.642(3) 0.982(6) 0.636(2) 0.16(3) Uani 1 d . . G U
H40 H 0.6552 0.9349 0.6557 0.189 Uiso 1 calc . . R .
N6 N 0.569(2) 0.907(6) 0.4427(17) 0.08(2) Uani 1 d . . D U
C30 C 0.553(3) 1.005(7) 0.455(2) 0.11(3) Uani 1 d . . D U
C29 C 0.564(3) 1.045(5) 0.495(3) 0.10(3) Uani 1 d . . D U
H29 H 0.5507 1.1094 0.5032 0.120 Uiso 1 calc . . R .
C28 C 0.595(3) 0.987(7) 0.5218(19) 0.10(3) Uani 1 d . . D U
C27 C 0.612(3) 0.888(7) 0.511(2) 0.11(3) Uani 1 d . . D U
H27 H 0.6323 0.8491 0.5296 0.134 Uiso 1 calc . . R .
C26 C 0.599(3) 0.849(5) 0.471(3) 0.10(3) Uani 1 d . . D U
C1 C 0.706(2) 0.921(6) 0.7211(17) 0.10(3) Uani 1 d . . D U
H1 H 0.6769 0.8908 0.7284 0.126 Uiso 1 calc . . R .
C2 C 0.746(3) 0.858(4) 0.7194(18) 0.11(3) Uani 1 d . . DG U
H2 H 0.7448 0.7850 0.7254 0.126 Uiso 1 calc . . R .
C3 C 0.789(2) 0.903(6) 0.7085(18) 0.10(3) Uani 1 d . . DG U
H3 H 0.8164 0.8601 0.7073 0.124 Uiso 1 calc . . R .
C4 C 0.7914(19) 1.011(6) 0.6994(18) 0.10(3) Uani 1 d . . DG U
H4 H 0.8201 1.0411 0.6922 0.117 Uiso 1 calc . . R .
C5 C 0.751(3) 1.074(4) 0.7012(18) 0.09(3) Uani 1 d . . DG U
N1 N 0.708(2) 1.029(5) 0.7121(17) 0.09(2) Uani 1 d . . DG U
C18 C 0.813(2) 1.418(5) 0.654(2) 0.09(3) Uani 1 d . . . U
C17 C 0.8048(16) 1.491(5) 0.621(2) 0.09(3) Uani 1 d . . G U
H17 H 0.7745 1.4971 0.6076 0.104 Uiso 1 calc . . R .
C16 C 0.842(2) 1.554(4) 0.6092(15) 0.09(3) Uani 1 d . . G U
H16 H 0.8371 1.6027 0.5874 0.110 Uiso 1 calc . . R .
N4 N 0.8877(18) 1.545(4) 0.6297(18) 0.08(2) Uani 1 d . . G U
C20 C 0.8955(18) 1.472(5) 0.6622(18) 0.10(3) Uani 1 d . . G U
H20 H 0.9259 1.4661 0.6760 0.123 Uiso 1 calc . . R .
C19 C 0.858(3) 1.409(4) 0.6743(17) 0.11(3) Uani 1 d . . G U
H19 H 0.8632 1.3606 0.6961 0.128 Uiso 1 calc . . R .
C8 C 0.773(3) 1.354(6) 0.669(3) 0.09(3) Uani 1 d . . D U
C6 C 0.750(3) 1.180(5) 0.694(2) 0.09(3) Uani 1 d . . D U
C13 C 0.576(3) 1.480(5) 0.689(2) 0.12(3) Uani 1 d . . D U
H13 H 0.5637 1.5480 0.6837 0.140 Uiso 1 calc . . R .
C43 C 0.544(3) 0.805(8) 0.331(4) 0.08(3) Uani 1 d . . . U
C12 C 0.625(3) 1.460(6) 0.683(2) 0.11(3) Uani 1 d . . D U
H12 H 0.6445 1.5150 0.6745 0.132 Uiso 1 calc . . R .
C15 C 0.567(3) 1.298(5) 0.708(2) 0.08(2) Uani 1 d . . D U
H15 H 0.5468 1.2427 0.7165 0.099 Uiso 1 calc . . R .
C9 C 0.726(3) 1.389(5) 0.673(3) 0.09(3) Uani 1 d . . D U
H9 H 0.7174 1.4588 0.6656 0.107 Uiso 1 calc . . R .
C14 C 0.547(2) 1.400(6) 0.702(3) 0.09(3) Uani 1 d . . D U
H14 H 0.5153 1.4136 0.7070 0.114 Uiso 1 calc . . R .
C10 C 0.692(2) 1.321(7) 0.689(3) 0.09(3) Uani 1 d . . D U
C11 C 0.643(2) 1.358(7) 0.690(2) 0.10(3) Uani 1 d . . D U
C7 C 0.785(2) 1.249(7) 0.680(2) 0.10(3) Uani 1 d . . D U
H7 H 0.8162 1.2253 0.6791 0.117 Uiso 1 calc . . R .
C44 C 0.503(4) 0.766(9) 0.390(3) 0.10(4) Uani 1 d . . . U
N2 N 0.705(2) 1.215(5) 0.6969(18) 0.08(2) Uani 1 d . . D U
N3 N 0.614(3) 1.277(5) 0.7030(19) 0.07(2) Uani 1 d . . D U
O3 O 0.540(2) 0.789(6) 0.293(2) 0.12(3) Uani 1 d . . . U
O4 O 0.470(3) 0.706(7) 0.397(2) 0.14(3) Uani 1 d . . . U
Re1 Re 0.6475(2) 1.1261(4) 0.71420(15) 0.114(3) Uani 1 d . . . U
Re2 Re 0.5527(2) 0.8542(5) 0.38377(16) 0.137(3) Uani 1 d . . . .
O1 O 0.569(2) 0.982(5) 0.7382(18) 0.10(2) Uani 1 d . . . U
O2 O 0.660(3) 1.177(6) 0.807(2) 0.12(3) Uani 1 d . . . U
C41 C 0.602(4) 1.052(10) 0.725(3) 0.08(2) Uani 1 d . . . U
C42 C 0.655(3) 1.159(8) 0.772(4) 0.08(3) Uani 1 d . . . U
P1 P 0.924(3) 1.117(6) 0.687(3) 0.28(3) Uani 1 d . . . U
P2 P 0.691(4) 0.696(6) 0.615(2) 0.30(4) Uani 1 d . . . U
F5 F 0.889(4) 1.170(7) 0.730(4) 0.27(3) Uani 1 d . . . U
F7 F 0.663(4) 0.737(7) 0.572(3) 0.31(4) Uani 1 d . . . U
F1 F 0.884(5) 1.137(9) 0.652(4) 0.33(4) Uani 1 d . . . U
F12 F 0.710(4) 0.647(7) 0.660(3) 0.30(4) Uani 1 d . . . U
F8 F 0.689(4) 0.573(7) 0.599(3) 0.28(4) Uani 1 d . . . U
F10 F 0.711(5) 0.816(8) 0.623(4) 0.38(5) Uani 1 d . . . U
F6 F 0.973(4) 1.092(10) 0.719(5) 0.33(4) Uani 1 d . . . U
F2 F 0.910(4) 0.991(9) 0.696(3) 0.28(4) Uani 1 d . . . U
F11 F 0.641(4) 0.701(11) 0.637(4) 0.36(5) Uani 1 d . . . U
F4 F 0.941(5) 1.239(11) 0.683(5) 0.37(5) Uani 1 d . . . U
F3 F 0.963(5) 1.063(13) 0.651(5) 0.40(6) Uani 1 d . . . U
F9 F 0.745(4) 0.699(10) 0.597(5) 0.36(5) Uani 1 d . . . U


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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
N5 C25 1.3900 . ?
N5 C21 1.3900 . ?
N5 Re2 2.03(5) . ?
C25 C24 1.3900 . ?
C25 C26 1.43(7) . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
N7 C35 1.3900 . ?
N7 C31 1.41(11) . ?
N7 Re2 2.16(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 H34 0.9100 . ?
C34 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C31 1.3900 . ?
C31 C30 1.45(7) . ?
N8 C36 1.3900 . ?
N8 C40 1.3900 . ?
N8 Re1 2.26(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C38 C28 1.46(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.42(11) . ?
C40 H40 0.9300 . ?
N6 C30 1.38(4) . ?
N6 C26 1.40(4) . ?
N6 Re2 2.02(5) . ?
C30 C29 1.39(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.40(4) . ?
C28 C27 1.38(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.40(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.37(10) . ?
C1 N1 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 N1 1.3900 . ?
C5 C6 1.34(7) . ?
N1 Re1 2.08(5) . ?
C18 C17 1.41(9) . ?
C18 C19 1.3900 . ?
C18 C8 1.49(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 N4 1.3900 . ?
N4 C20 1.3900 . ?
N4 Re2 2.16(4) 7_676 ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C8 C9 1.39(4) . ?
C8 C7 1.40(4) . ?
C6 C7 1.38(5) . ?
C6 N2 1.36(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.40(4) . ?
C13 C14 1.38(4) . ?
C43 O3 1.24(10) . ?
C43 Re2 1.81(11) . ?
C12 H12 0.9300 . ?
C12 C11 1.39(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.40(4) . ?
C15 N3 1.37(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.39(4) . ?
C14 H14 0.9300 . ?
C10 C11 1.44(8) . ?
C10 N2 1.39(4) . ?
C11 N3 1.39(4) . ?
C7 H7 0.9300 . ?
C44 O4 1.22(10) . ?
C44 Re2 1.80(12) . ?
N2 Re1 2.05(6) . ?
N3 Re1 2.13(5) . ?
Re1 C41 1.63(14) . ?
Re1 C42 1.89(11) . ?
Re2 N4 2.16(5) 7_676 ?
O1 C41 1.37(12) . ?
O2 C42 1.14(9) . ?
P1 F5 1.86(13) . ?
P1 F1 1.55(12) . ?
P1 F6 1.69(11) . ?
P1 F2 1.66(11) . ?
P1 F4 1.60(12) . ?
P1 F3 1.77(15) . ?
P2 F7 1.62(5) . ?
P2 F12 1.63(5) . ?
P2 F8 1.62(5) . ?
P2 F10 1.63(5) . ?
P2 F11 1.61(16) . ?
P2 F9 1.65(16) . ?

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
C25 N5 C21 120.0 . . ?
C25 N5 Re2 115(5) . . ?
C21 N5 Re2 125(5) . . ?
N5 C25 C24 120.0 . . ?
N5 C25 C26 119(7) . . ?
C24 C25 C26 121(7) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
N5 C21 H21 120.0 . . ?
C22 C21 N5 120.0 . . ?
C22 C21 H21 120.0 . . ?
C35 N7 C31 120.0 . . ?
C35 N7 Re2 123(5) . . ?
C31 N7 Re2 116(5) . . ?
N7 C35 H35 120.0 . . ?
C34 C35 N7 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
N7 C31 C30 113(7) . . ?
C32 C31 N7 120.0 . . ?
C32 C31 C30 126(7) . . ?
C36 N8 C40 120.0 . . ?
C36 N8 Re1 125(5) . . ?
C40 N8 Re1 114(5) . . ?
N8 C36 H36 120.0 . . ?
N8 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 C28 114(8) . . ?
C39 C38 C28 126(8) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
N8 C40 H40 120.0 . . ?
C39 C40 N8 120.0 . . ?
C39 C40 H40 120.0 . . ?
C30 N6 C26 118(4) . . ?
C30 N6 Re2 120(5) . . ?
C26 N6 Re2 122(5) . . ?
N6 C30 C31 115(7) . . ?
N6 C30 C29 122(4) . . ?
C29 C30 C31 123(7) . . ?
C30 C29 H29 120.8 . . ?
C30 C29 C28 118(4) . . ?
C28 C29 H29 120.8 . . ?
C29 C28 C38 126(8) . . ?
C27 C28 C38 112(8) . . ?
C27 C28 C29 121(4) . . ?
C28 C27 H27 120.8 . . ?
C28 C27 C26 118(4) . . ?
C26 C27 H27 120.8 . . ?
N6 C26 C25 107(7) . . ?
N6 C26 C27 121(4) . . ?
C27 C26 C25 131(7) . . ?
C2 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.0 . . ?
C6 C5 C4 123(7) . . ?
C6 C5 N1 117(7) . . ?
C1 N1 Re1 121(5) . . ?
C5 N1 C1 120.0 . . ?
C5 N1 Re1 119(5) . . ?
C17 C18 C19 120(6) . . ?
C17 C18 C8 121(6) . . ?
C19 C18 C8 119(6) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
N4 C16 C17 120.0 . . ?
N4 C16 H16 120.0 . . ?
C16 N4 Re2 123(4) . 7_676 ?
C20 N4 C16 120(6) . . ?
C20 N4 Re2 117(4) . 7_676 ?
N4 C20 H20 120.0 . . ?
N4 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C9 C8 C18 126(7) . . ?
C9 C8 C7 119(4) . . ?
C7 C8 C18 115(7) . . ?
C5 C6 C7 132(8) . . ?
C5 C6 N2 107(8) . . ?
N2 C6 C7 120(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 121(4) . . ?
O3 C43 Re2 169(9) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 C13 119(4) . . ?
C11 C12 H12 120.4 . . ?
C14 C15 H15 118 . . ?
N3 C15 H15 119.3 . . ?
N3 C15 C14 121(4) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120(4) . . ?
C10 C9 H9 119.8 . . ?
C13 C14 C15 119(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C9 C10 C11 119(7) . . ?
C9 C10 N2 119(4) . . ?
N2 C10 C11 122(8) . . ?
C12 C11 C10 129(7) . . ?
N3 C11 C12 120(4) . . ?
N3 C11 C10 111(7) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 121(4) . . ?
C6 C7 H7 119.7 . . ?
O4 C44 Re2 174(9) . . ?
C6 N2 C10 121(4) . . ?
C6 N2 Re1 127(5) . . ?
C10 N2 Re1 112(5) . . ?
C15 N3 C11 120(4) . . ?
C15 N3 Re1 125(5) . . ?
C11 N3 Re1 116(5) . . ?
N1 Re1 N8 85(2) . . ?
N1 Re1 N3 149(3) . . ?
N2 Re1 N8 86(2) . . ?
N2 Re1 N1 70(3) . . ?
N2 Re1 N3 79(3) . . ?
N3 Re1 N8 89(3) . . ?
C41 Re1 N8 91(3) . . ?
C41 Re1 N1 108(4) . . ?
C41 Re1 N2 176(3) . . ?
C41 Re1 N3 102(4) . . ?
C41 Re1 C42 88(4) . . ?
C42 Re1 N8 177(3) . . ?
C42 Re1 N1 97(3) . . ?
C42 Re1 N2 96(3) . . ?
C42 Re1 N3 89(4) . . ?
N5 Re2 N7 153(3) . . ?
N5 Re2 N4 89(10) . 7_676 ?
N6 Re2 N5 77(3) . . ?
N6 Re2 N7 76(3) . . ?
N6 Re2 N4 83(7) . 7_676 ?
N4 Re2 N7 86(10) 7_676 . ?
C43 Re2 N5 99(4) . . ?
C43 Re2 N7 108(4) . . ?
C43 Re2 N6 175(4) . . ?
C43 Re2 N4 94(7) . 7_676 ?
C44 Re2 N5 92(4) . . ?
C44 Re2 N7 96(4) . . ?
C44 Re2 N6 103(4) . . ?
C44 Re2 N4 174(7) . 7_676 ?
C44 Re2 C43 81(4) . . ?
O1 C41 Re1 172(7) . . ?
O2 C42 Re1 178(10) . . ?
F1 P1 F5 95(8) . . ?
F1 P1 F6 172(10) . . ?
F1 P1 F2 97(8) . . ?
F1 P1 F4 90(8) . . ?
F1 P1 F3 93(9) . . ?
F6 P1 F5 93(8) . . ?
F6 P1 F3 80(7) . . ?
F2 P1 F5 94(7) . . ?
F2 P1 F6 84(7) . . ?
F2 P1 F3 85(8) . . ?
F4 P1 F5 83(8) . . ?
F4 P1 F6 90(8) . . ?
F4 P1 F2 173(10) . . ?
F4 P1 F3 97(9) . . ?
F3 P1 F5 172(9) . . ?
F7 P2 F12 170(10) . . ?
F7 P2 F8 92(6) . . ?
F7 P2 F10 88(6) . . ?
F7 P2 F11 88(8) . . ?
F7 P2 F9 96(8) . . ?
F12 P2 F9 94(8) . . ?
F8 P2 F12 86(5) . . ?
F8 P2 F10 160(10) . . ?
F8 P2 F11 99(9) . . ?
F8 P2 F9 86(8) . . ?
F10 P2 F12 97(7) . . ?
F10 P2 F9 74(8) . . ?
F11 P2 F12 82(7) . . ?
F11 P2 F10 101(10) . . ?
F11 P2 F9 173(10) . . ?

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
N5 C25 C24 C23 0.0 . . . . ?
N5 C25 C26 N6 3(10) . . . . ?
N5 C25 C26 C27 -171(9) . . . . ?
C25 N5 C21 C22 0.0 . . . . ?
C25 N5 Re2 N7 8(6) . . . . ?
C25 N5 Re2 N6 5(3) . . . . ?
C25 N5 Re2 N4 87(7) . . . 7_676 ?
C25 N5 Re2 C43 -179(4) . . . . ?
C25 N5 Re2 C44 -98(4) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C25 C26 N6 -178(5) . . . . ?
C24 C25 C26 C27 8(14) . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 N5 0.0 . . . . ?
C21 N5 C25 C24 0.0 . . . . ?
C21 N5 C25 C26 179(7) . . . . ?
C21 N5 Re2 N7 -177(5) . . . . ?
C21 N5 Re2 N6 180(4) . . . . ?
C21 N5 Re2 N4 -97(7) . . . 7_676 ?
C21 N5 Re2 C43 -4(5) . . . . ?
C21 N5 Re2 C44 77(5) . . . . ?
N7 C35 C34 C33 0.0 . . . . ?
N7 C31 C30 N6 -6(11) . . . . ?
N7 C31 C30 C29 -178(8) . . . . ?
C35 N7 C31 C32 -2(10) . . . . ?
C35 N7 C31 C30 -169(7) . . . . ?
C35 N7 Re2 N5 169(5) . . . . ?
C35 N7 Re2 N6 172(4) . . . . ?
C35 N7 Re2 N4 89(8) . . . 7_676 ?
C35 N7 Re2 C43 -4(5) . . . . ?
C35 N7 Re2 C44 -86(5) . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C33 C32 C31 N7 2(11) . . . . ?
C33 C32 C31 C30 167(8) . . . . ?
C32 C31 C30 N6 -174(6) . . . . ?
C32 C31 C30 C29 14(13) . . . . ?
C31 N7 C35 C34 0.0 . . . . ?
C31 N7 Re2 N5 0(7) . . . . ?
C31 N7 Re2 N6 3(4) . . . . ?
C31 N7 Re2 N4 -81(8) . . . 7_676 ?
C31 N7 Re2 C43 -173(4) . . . . ?
C31 N7 Re2 C44 105(5) . . . . ?
C31 C30 C29 C28 177(9) . . . . ?
N8 C36 C37 C38 0.0 . . . . ?
N8 Re1 C41 O1 131(51) . . . . ?
N8 Re1 C42 O2 136(100) . . . . ?
C36 N8 C40 C39 0.0 . . . . ?
C36 N8 Re1 N1 -146(4) . . . . ?
C36 N8 Re1 N2 -75(4) . . . . ?
C36 N8 Re1 N3 4(4) . . . . ?
C36 N8 Re1 C41 106(5) . . . . ?
C36 N8 Re1 C42 55(77) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C28 -179(7) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C28 C29 -21(12) . . . . ?
C37 C38 C28 C27 167(8) . . . . ?
C38 C39 C40 N8 0.0 . . . . ?
C38 C28 C27 C26 175(8) . . . . ?
C39 C38 C28 C29 161(8) . . . . ?
C39 C38 C28 C27 -12(12) . . . . ?
C40 N8 C36 C37 0.0 . . . . ?
C40 N8 Re1 N1 43(4) . . . . ?
C40 N8 Re1 N2 114(4) . . . . ?
C40 N8 Re1 N3 -167(4) . . . . ?
C40 N8 Re1 C41 -65(5) . . . . ?
C40 N8 Re1 C42 -116(76) . . . . ?
N6 C30 C29 C28 5(15) . . . . ?
C30 N6 C26 C25 -174(8) . . . . ?
C30 N6 C26 C27 0(14) . . . . ?
C30 N6 Re2 N5 172(8) . . . . ?
C30 N6 Re2 N7 -7(7) . . . . ?
C30 N6 Re2 N4 81(14) . . . 7_676 ?
C30 N6 Re2 C43 130(43) . . . . ?
C30 N6 Re2 C44 -99(8) . . . . ?
C30 C29 C28 C38 -177(10) . . . . ?
C30 C29 C28 C27 -5(15) . . . . ?
C29 C28 C27 C26 3(17) . . . . ?
C28 C38 C39 C40 178(8) . . . . ?
C28 C27 C26 C25 173(10) . . . . ?
C28 C27 C26 N6 0(16) . . . . ?
C26 C25 C24 C23 -179(8) . . . . ?
C26 N6 C30 C31 -175(7) . . . . ?
C26 N6 C30 C29 -3(15) . . . . ?
C26 N6 Re2 N5 -4(7) . . . . ?
C26 N6 Re2 N7 178(7) . . . . ?
C26 N6 Re2 N4 -94(13) . . . 7_676 ?
C26 N6 Re2 C43 -46(46) . . . . ?
C26 N6 Re2 C44 85(8) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 N1 Re1 N8 -92(3) . . . . ?
C1 N1 Re1 N2 -179(4) . . . . ?
C1 N1 Re1 N3 -172(4) . . . . ?
C1 N1 Re1 C41 -3(4) . . . . ?
C1 N1 Re1 C42 87(4) . . . . ?
C2 C1 N1 C5 0.0 . . . . ?
C2 C1 N1 Re1 180(4) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3 C4 C5 C6 179(6) . . . . ?
C4 C5 N1 C1 0.0 . . . . ?
C4 C5 N1 Re1 -180(4) . . . . ?
C4 C5 C6 C7 5(8) . . . . ?
C4 C5 C6 N2 178(4) . . . . ?
C5 N1 Re1 N8 87(3) . . . . ?
C5 N1 Re1 N2 0(3) . . . . ?
C5 N1 Re1 N3 7(6) . . . . ?
C5 N1 Re1 C41 177(4) . . . . ?
C5 N1 Re1 C42 -94(4) . . . . ?
C5 C6 C7 C8 171(8) . . . . ?
C5 C6 N2 C10 -177(7) . . . . ?
C5 C6 N2 Re1 4(6) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N1 C5 C6 C7 -176(5) . . . . ?
N1 C5 C6 N2 -3(6) . . . . ?
N1 Re1 C41 O1 45(51) . . . . ?
N1 Re1 C42 O2 -23(100) . . . . ?
C18 C17 C16 N4 0.0 . . . . ?
C18 C8 C9 C10 -178(8) . . . . ?
C18 C8 C7 C6 -178(6) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C8 C9 -39(10) . . . . ?
C17 C18 C8 C7 142(6) . . . . ?
C17 C16 N4 C20 0.0 . . . . ?
C17 C16 N4 Re2 -176(3) . . . 7_676 ?
C16 N4 C20 C19 0.0 . . . . ?
N4 C20 C19 C18 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C19 C18 C8 C9 138(7) . . . . ?
C19 C18 C8 C7 -41(8) . . . . ?
C8 C18 C17 C16 177(6) . . . . ?
C8 C18 C19 C20 -177(6) . . . . ?
C8 C9 C10 C11 -176(7) . . . . ?
C8 C9 C10 N2 -5(12) . . . . ?
C6 C5 N1 C1 -179(6) . . . . ?
C6 C5 N1 Re1 1(5) . . . . ?
C6 N2 Re1 N8 -89(5) . . . . ?
C6 N2 Re1 N1 -2(4) . . . . ?
C6 N2 Re1 N3 -179(5) . . . . ?
C6 N2 Re1 C41 -74(58) . . . . ?
C6 N2 Re1 C42 93(5) . . . . ?
C13 C12 C11 C10 -176(8) . . . . ?
C13 C12 C11 N3 0(5) . . . . ?
C12 C13 C14 C15 -2(10) . . . . ?
C12 C11 N3 C15 0(9) . . . . ?
C12 C11 N3 Re1 -179(4) . . . . ?
C15 N3 Re1 N8 96(6) . . . . ?
C15 N3 Re1 N1 175(5) . . . . ?
C15 N3 Re1 N2 -178(6) . . . . ?
C15 N3 Re1 C41 6(7) . . . . ?
C15 N3 Re1 C42 -82(6) . . . . ?
C9 C8 C7 C6 4(10) . . . . ?
C9 C10 C11 C12 -9(12) . . . . ?
C9 C10 C11 N3 175(7) . . . . ?
C9 C10 N2 C6 6(10) . . . . ?
C9 C10 N2 Re1 -175(6) . . . . ?
C14 C13 C12 C11 1(6) . . . . ?
C14 C15 N3 C11 -1(11) . . . . ?
C14 C15 N3 Re1 177(6) . . . . ?
C10 C11 N3 C15 177(7) . . . . ?
C10 C11 N3 Re1 -2(8) . . . . ?
C10 N2 Re1 N8 91(5) . . . . ?
C10 N2 Re1 N1 178(5) . . . . ?
C10 N2 Re1 N3 2(5) . . . . ?
C10 N2 Re1 C41 107(57) . . . . ?
C10 N2 Re1 C42 -86(6) . . . . ?
C11 C10 N2 C6 177(7) . . . . ?
C11 C10 N2 Re1 -3(9) . . . . ?
C11 N3 Re1 N8 -86(5) . . . . ?
C11 N3 Re1 N1 -7(8) . . . . ?
C11 N3 Re1 N2 0(5) . . . . ?
C11 N3 Re1 C41 -176(6) . . . . ?
C11 N3 Re1 C42 96(6) . . . . ?
C7 C8 C9 C10 0(12) . . . . ?
C7 C6 N2 C10 -2(5) . . . . ?
C7 C6 N2 Re1 178(5) . . . . ?
N2 C6 C7 C8 -2(6) . . . . ?
N2 C10 C11 C12 180(6) . . . . ?
N2 C10 C11 N3 3(10) . . . . ?
N2 Re1 C41 O1 116(62) . . . . ?
N2 Re1 C42 O2 -94(100) . . . . ?
N3 C15 C14 C13 2(11) . . . . ?
N3 Re1 C41 O1 -140(50) . . . . ?
N3 Re1 C42 O2 -173(100) . . . . ?
O3 C43 Re2 N5 -127.00 . . . . ?
O3 C43 Re2 N7 49.00 . . . . ?
O3 C43 Re2 N6 -85(65) . . . . ?
O3 C43 Re2 N4 -38.00 . . . 7_676 ?
O3 C43 Re2 C44 143.00 . . . . ?
O4 C44 Re2 N5 59(100) . . . . ?
O4 C44 Re2 N7 -95(100) . . . . ?
O4 C44 Re2 N6 -18(100) . . . . ?
O4 C44 Re2 N4 156(100) . . . 7_676 ?
O4 C44 Re2 C43 158(100) . . . . ?
Re1 N8 C36 C37 -171(4) . . . . ?
Re1 N8 C40 C39 172(4) . . . . ?
Re2 N5 C25 C24 175(4) . . . . ?
Re2 N5 C25 C26 -6(7) . . . . ?
Re2 N5 C21 C22 -175(5) . . . . ?
Re2 N7 C35 C34 -169(4) . . . . ?
Re2 N7 C31 C32 170(4) . . . . ?
Re2 N7 C31 C30 1(6) . . . . ?
Re2 N6 C30 C31 9(12) . . . . ?
Re2 N6 C30 C29 -178(7) . . . . ?
Re2 N6 C26 C25 2(10) . . . . ?
Re2 N6 C26 C27 176(7) . . . . ?
Re2 N4 C20 C19 176(3) 7_676 . . . ?
C41 Re1 C42 O2 85(100) . . . . ?
C42 Re1 C41 O1 -51(51) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.336 -0.709 0.000 1371.0 326.6 ?
2 -0.104 -0.327 0.500 1371.0 326.6 ?
3 0.000 0.325 0.750 7.3 1.8 ?
4 0.000 0.675 0.250 7.3 1.8 ?
5 0.500 0.175 0.250 7.3 1.8 ?
6 0.500 0.825 0.750 7.3 1.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1017619'
