# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1054799'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_audit_creation_date             2014-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C40 H26 N4 O12 Re2, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H30 Cl4 N4 O12 Re2'
_chemical_formula_weight         1296.90
_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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z'
3 'x+1/2, -y, -z+1/2'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z'
7 '-x-1/2, y, z-1/2'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   11.2867(2)
_cell_length_b                   14.1080(3)
_cell_length_c                   29.1927(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4648.42(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    5.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.7578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            24145
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         3.61
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4642
_reflns_number_total             5647
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.764
_refine_diff_density_min         -4.556
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0658P)²+140.7097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1685
_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, All C(H,H) groups
2. Restrained distances
 Cl1-C21 = Cl2-C21
 1.65 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(C21) = Uanis(Cl2)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C21(H21a,H21b)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C6(H6), C9(H9), C13(H13), C15(H15), C10(H10), C7(H7),
 C19(H19), C8(H8), C20(H20)
;
_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 0.45082(3) 0.12665(2) 0.307316(12) 0.01408(13) Uani 1 d . . .
C1 C 0.6143(8) 0.1395(6) 0.2921(3) 0.0159(17) Uani 1 d . . .
N1 N 0.4022(7) 0.2762(5) 0.3076(3) 0.0127(14) Uani 1 d . . .
C4 C 0.4802(8) 0.3594(6) 0.3064(3) 0.0158(17) Uani 1 d . . .
H4A H 0.4405 0.4101 0.2900 0.019 Uiso 1 calc . . R
H4B H 0.5516 0.3434 0.2896 0.019 Uiso 1 calc . . R
C11 C 0.2884(8) 0.2932(6) 0.3120(3) 0.0144(17) Uani 1 d . . .
N2 N 0.3972(6) 0.1310(5) 0.2345(3) 0.0133(14) Uani 1 d . . .
O3 O 0.5243(9) 0.1222(6) 0.4094(3) 0.038(2) Uani 1 d . . .
O1 O 0.7120(6) 0.1458(5) 0.2814(3) 0.0268(16) Uani 1 d . . .
O2 O 0.4790(8) -0.0900(5) 0.3068(3) 0.036(2) Uani 1 d . . .
C3 C 0.4945(9) 0.1251(7) 0.3716(3) 0.0221(19) Uani 1 d . . .
C2 C 0.4696(8) -0.0094(7) 0.3068(3) 0.0209(19) Uani 1 d . . .
C5 C 0.5146(8) 0.3947(6) 0.3541(3) 0.0186(18) Uani 1 d . . .
C12 C 0.3167(7) 0.0693(6) 0.2191(3) 0.0140(16) Uani 1 d . . .
H12 H 0.2855 0.0248 0.2392 0.017 Uiso 1 calc . . R
C16 C 0.4438(8) 0.1933(7) 0.2049(3) 0.0182(18) Uani 1 d . . .
H16 H 0.4997 0.2362 0.2157 0.022 Uiso 1 calc . . R
C6 C 0.4507(9) 0.4651(7) 0.3758(4) 0.026(2) Uani 1 d . . .
H6 H 0.3852 0.4914 0.3613 0.031 Uiso 1 calc . . R
O6 O 0.3479(6) 0.1931(4) 0.0680(2) 0.0176(13) Uani 1 d . . .
O5 O 0.1906(7) 0.0988(5) 0.0836(2) 0.0230(14) Uani 1 d . . .
C14 C 0.3271(8) 0.1354(6) 0.1433(3) 0.0158(17) Uani 1 d . . .
C9 C 0.6450(10) 0.3883(8) 0.4199(4) 0.031(2) Uani 1 d . . .
H9 H 0.7109 0.3630 0.4346 0.038 Uiso 1 calc . . R
C17 C 0.2782(8) 0.1386(6) 0.0954(3) 0.0157(17) Uani 1 d . . .
C13 C 0.2781(7) 0.0697(6) 0.1736(3) 0.0158(17) Uani 1 d . . .
H13 H 0.2207 0.0270 0.1637 0.019 Uiso 1 calc . . R
C15 C 0.4133(8) 0.1974(7) 0.1589(3) 0.0189(18) Uani 1 d . . .
H15 H 0.4495 0.2403 0.1391 0.023 Uiso 1 calc . . R
C10 C 0.6124(9) 0.3547(8) 0.3769(4) 0.025(2) Uani 1 d . . .
H10 H 0.6552 0.3059 0.3633 0.031 Uiso 1 calc . . R
C7 C 0.4830(10) 0.4973(8) 0.4192(4) 0.030(2) Uani 1 d . . .
H7 H 0.4392 0.5447 0.4336 0.036 Uiso 1 calc . . R
C18 C 0.2996(8) 0.2204(6) 0.0257(3) 0.0172(18) Uani 1 d . . .
C19 C 0.3479(10) 0.1894(7) -0.0148(3) 0.025(2) Uani 1 d . . .
H19 H 0.4117 0.1477 -0.0146 0.030 Uiso 1 calc . . R
C8 C 0.5806(11) 0.4583(8) 0.4407(4) 0.031(3) Uani 1 d . . .
H8 H 0.6027 0.4797 0.4696 0.038 Uiso 1 calc . . R
O4 O 0.2394(6) 0.3746(4) 0.3150(2) 0.0168(12) Uani 1 d . . .
C20 C 0.3004(11) 0.2211(8) -0.0559(3) 0.031(2) Uani 1 d . . .
H20 H 0.3357 0.2040 -0.0835 0.037 Uiso 1 calc . . R
Cl2 Cl 0.3385(6) -0.0203(5) 0.4796(3) 0.1178(17) Uani 1 d . . D
Cl1 Cl 0.3632(6) -0.1330(5) 0.4032(3) 0.1178(17) Uani 1 d . . D
C21 C 0.416(2) -0.1129(16) 0.4591(7) 0.1178(17) Uani 1 d . . D
H21A H 0.4037 -0.1685 0.4781 0.141 Uiso 1 calc . . R
H21B H 0.5000 -0.0984 0.4585 0.141 Uiso 1 calc . . R


_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 C1 1.906(9) . ?
Re1 N1 2.181(7) . ?
Re1 N2 2.210(7) . ?
Re1 C3 1.940(10) . ?
Re1 C2 1.931(10) . ?
Re1 O4 2.158(7) 2 ?
C1 O1 1.150(12) . ?
N1 C4 1.467(11) . ?
N1 C11 1.313(12) . ?
C4 C5 1.530(13) . ?
C11 C11 1.496(18) 2 ?
C11 O4 1.279(10) . ?
N2 C12 1.336(11) . ?
N2 C16 1.342(12) . ?
O3 C3 1.156(13) . ?
O2 C2 1.142(13) . ?
C5 C6 1.382(14) . ?
C5 C10 1.408(14) . ?
C12 C13 1.397(13) . ?
C16 C15 1.388(13) . ?
C6 C7 1.394(16) . ?
O6 C17 1.360(11) . ?
O6 C18 1.403(10) . ?
O5 C17 1.189(12) . ?
C14 C17 1.504(12) . ?
C14 C13 1.395(12) . ?
C14 C15 1.384(13) . ?
C9 C10 1.390(15) . ?
C9 C8 1.369(17) . ?
C7 C8 1.382(18) . ?
C18 C18 1.397(18) 2 ?
C18 C19 1.373(13) . ?
C19 C20 1.389(15) . ?
O4 Re1 2.158(7) 2 ?
C20 C20 1.40(2) 2 ?
Cl2 C21 1.682(16) . ?
Cl1 C21 1.759(17) . ?

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
C1 Re1 N1 98.8(3) . . ?
C1 Re1 N2 92.2(3) . . ?
C1 Re1 C3 88.8(4) . . ?
C1 Re1 C2 89.2(4) . . ?
C1 Re1 O4 171.0(3) . 2 ?
N1 Re1 N2 84.7(3) . . ?
C3 Re1 N1 94.1(3) . . ?
C3 Re1 N2 178.5(3) . . ?
C3 Re1 O4 98.7(3) . 2 ?
C2 Re1 N1 171.7(3) . . ?
C2 Re1 N2 92.9(3) . . ?
C2 Re1 C3 88.2(4) . . ?
C2 Re1 O4 95.8(3) . 2 ?
O4 Re1 N1 76.0(3) 2 . ?
O4 Re1 N2 80.1(3) 2 . ?
O1 C1 Re1 177.4(9) . . ?
C4 N1 Re1 128.5(6) . . ?
C11 N1 Re1 115.0(6) . . ?
C11 N1 C4 116.3(7) . . ?
N1 C4 C5 113.0(7) . . ?
N1 C11 C11 114.8(10) . 2 ?
O4 C11 N1 126.4(8) . . ?
O4 C11 C11 118.8(10) . 2 ?
C12 N2 Re1 119.5(6) . . ?
C12 N2 C16 118.4(8) . . ?
C16 N2 Re1 122.1(6) . . ?
O3 C3 Re1 177.4(9) . . ?
O2 C2 Re1 178.9(10) . . ?
C6 C5 C4 121.3(9) . . ?
C6 C5 C10 118.7(10) . . ?
C10 C5 C4 120.0(9) . . ?
N2 C12 C13 122.1(8) . . ?
N2 C16 C15 123.7(9) . . ?
C5 C6 C7 121.0(11) . . ?
C17 O6 C18 116.7(7) . . ?
C13 C14 C17 117.6(8) . . ?
C15 C14 C17 122.9(8) . . ?
C15 C14 C13 119.4(8) . . ?
C8 C9 C10 120.4(11) . . ?
O6 C17 C14 110.6(8) . . ?
O5 C17 O6 125.2(8) . . ?
O5 C17 C14 124.2(8) . . ?
C14 C13 C12 118.7(8) . . ?
C14 C15 C16 117.7(8) . . ?
C9 C10 C5 119.8(10) . . ?
C8 C7 C6 119.4(10) . . ?
C18 C18 O6 118.4(5) 2 . ?
C19 C18 O6 121.0(8) . . ?
C19 C18 C18 120.6(6) . 2 ?
C18 C19 C20 119.2(10) . . ?
C9 C8 C7 120.6(10) . . ?
C11 O4 Re1 114.6(6) . 2 ?
C19 C20 C20 120.1(6) . 2 ?
Cl2 C21 Cl1 106.2(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1054800'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_audit_creation_date             2014-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C34 H22 N4 O12 Re2)'
_chemical_formula_sum            'C68 H44 N8 O24 Re4'
_chemical_formula_weight         2101.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H26 N4 O12 Re2'
_chemical_oxdiff_usercomment     'AT 120 K, YELLOW. PLATE'
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'
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'

_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                   18.7142(4)
_cell_length_b                   17.8406(3)
_cell_length_c                   22.0857(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.555(2)
_cell_angle_gamma                90.00
_cell_volume                     6858.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    120(10)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    7.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36753
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         3.57
_diffrn_ambient_temperature      120(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00   51.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   77.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega  -86.00    4.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -57.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  -18.00   25.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega  -61.00   -7.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   19.0000  120.0000 54
;
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_UB_11      -0.0011254000
_diffrn_orient_matrix_UB_12      0.0395668000
_diffrn_orient_matrix_UB_13      0.0027286000
_diffrn_orient_matrix_UB_21      -0.0068887000
_diffrn_orient_matrix_UB_22      -0.0039248000
_diffrn_orient_matrix_UB_23      0.0293385000
_diffrn_orient_matrix_UB_31      0.0401640000
_diffrn_orient_matrix_UB_32      0.0004031000
_diffrn_orient_matrix_UB_33      0.0179591000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                14055
_reflns_number_total             15854
_reflns_odcompleteness_completeness 98.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.419
_refine_diff_density_min         -2.236
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         15854
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0598P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0987
_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, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C62(H62a,H62b), C27(H27a,H27b), C28(H28a,H28b), C61(H61a,H61b)
2.b Aromatic/amide H refined with riding coordinates:
 C65(H65), C32(H32), C46(H46), C66(H66), C33(H33), C55(H55), C56(H56),
 C12(H12), C58(H58), C59(H59), C21(H21), C67(H67), C16(H16), C22(H22), C25(H25),
  C42(H42), C18(H18), C31(H31), C34(H34), C68(H68), C20(H20), C17(H17), C8(H8),
 C11(H11), C24(H24), C19(H19), C45(H45), C50(H50), C9(H9), C54(H54), C44(H44),
 C52(H52), C43(H43), C53(H53), C10(H10), C51(H51)
;
_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
Re4 Re 0.508294(10) 0.870701(9) 0.099848(9) 0.01434(6) Uani 1 d . . .
Re1 Re 0.517923(10) 0.584418(10) 0.858007(10) 0.01672(6) Uani 1 d . . .
Re2 Re 0.487467(10) 0.720444(10) 0.613518(10) 0.01570(6) Uani 1 d . . .
Re3 Re 0.502242(10) 0.743220(9) 0.335993(9) 0.01398(6) Uani 1 d . . .
O20 O 0.54639(17) 0.89320(16) 0.20379(17) 0.0163(7) Uani 1 d . . .
O19 O 0.45678(19) 0.72999(17) 0.23319(19) 0.0202(7) Uani 1 d . . .
O8 O 0.53870(19) 0.73864(17) 0.71814(19) 0.0199(7) Uani 1 d . . .
O7 O 0.46697(18) 0.56751(17) 0.75438(18) 0.0191(7) Uani 1 d . . .
O14 O 0.4148(2) 0.60304(19) 0.3511(2) 0.0255(8) Uani 1 d . . .
O23 O 0.84005(18) 0.63433(17) 0.20655(18) 0.0190(7) Uani 1 d . . .
O24 O 0.89514(19) 0.74292(18) 0.2520(2) 0.0267(9) Uani 1 d . . .
O22 O 0.85845(18) 0.61348(18) 0.32772(19) 0.0213(8) Uani 1 d . . .
O18 O 0.5869(2) 0.99990(19) 0.05579(19) 0.0263(8) Uani 1 d . . .
O21 O 0.7875(2) 0.51226(18) 0.2786(2) 0.0270(9) Uani 1 d . . .
N6 N 0.4599(2) 0.7797(2) 0.1374(2) 0.0151(8) Uani 1 d . . .
O17 O 0.4524(2) 0.8153(2) -0.0409(2) 0.0303(9) Uani 1 d . . .
O13 O 0.5843(2) 0.7520(2) 0.4836(2) 0.0316(9) Uani 1 d . . .
O12 O 0.87893(19) 0.59220(19) 0.7182(2) 0.0299(9) Uani 1 d . . .
O10 O 0.85368(19) 0.46249(19) 0.8078(2) 0.0265(8) Uani 1 d . . .
O5 O 0.4232(2) 0.6654(2) 0.4732(2) 0.0343(9) Uani 1 d . . .
N1 N 0.5588(2) 0.67964(19) 0.8165(2) 0.0157(8) Uani 1 d . . .
O4 O 0.3294(2) 0.7948(2) 0.5783(2) 0.0341(10) Uani 1 d . . .
N2 N 0.4559(2) 0.62211(19) 0.6565(2) 0.0145(8) Uani 1 d . . .
N5 N 0.5506(2) 0.83843(19) 0.3008(2) 0.0136(8) Uani 1 d . . .
O15 O 0.3694(2) 0.8308(2) 0.3527(2) 0.0341(10) Uani 1 d . . .
O11 O 0.81470(18) 0.48443(17) 0.68191(19) 0.0229(8) Uani 1 d . . .
O3 O 0.3790(2) 0.6662(2) 0.8699(2) 0.0361(10) Uani 1 d . . .
O9 O 0.7849(2) 0.35676(19) 0.7727(2) 0.0335(10) Uani 1 d . . .
O16 O 0.3630(2) 0.9669(2) 0.0664(2) 0.0340(10) Uani 1 d . . .
N7 N 0.6022(2) 0.6843(2) 0.3271(2) 0.0169(8) Uani 1 d . . .
N3 N 0.6157(2) 0.5239(2) 0.8468(2) 0.0173(8) Uani 1 d . . .
N4 N 0.5993(2) 0.6643(2) 0.6343(2) 0.0182(8) Uani 1 d . . .
O6 O 0.5405(3) 0.8657(2) 0.5680(2) 0.0394(11) Uani 1 d . . .
N8 N 0.6179(2) 0.8084(2) 0.1356(2) 0.0165(8) Uani 1 d . . .
C48 C 0.4793(2) 0.7780(2) 0.2005(3) 0.0159(10) Uani 1 d . . .
C14 C 0.4802(2) 0.6192(2) 0.7192(3) 0.0154(9) Uani 1 d . . .
C36 C 0.4506(3) 0.6549(3) 0.3479(2) 0.0190(10) Uani 1 d . . .
C64 C 0.7611(3) 0.7403(2) 0.1885(3) 0.0171(10) Uani 1 d . . .
C65 C 0.7510(3) 0.8141(2) 0.2034(3) 0.0193(10) Uani 1 d . . .
H65 H 0.7929 0.8423 0.2320 0.023 Uiso 1 calc . . R
O1 O 0.6087(3) 0.6137(2) 1.0027(2) 0.0435(11) Uani 1 d . . .
C32 C 0.6630(3) 0.6966(3) 0.6772(3) 0.0199(10) Uani 1 d . . .
H32 H 0.6585 0.7434 0.6960 0.024 Uiso 1 calc . . R
O2 O 0.4448(2) 0.4443(2) 0.8914(2) 0.0416(11) Uani 1 d . . .
C41 C 0.5968(3) 0.8982(2) 0.3402(2) 0.0172(10) Uani 1 d . . .
C13 C 0.5299(2) 0.6853(2) 0.7526(3) 0.0161(9) Uani 1 d . . .
C39 C 0.4737(3) 0.8370(3) 0.0122(2) 0.0185(10) Uani 1 d . . .
C35 C 0.5522(3) 0.7505(3) 0.4273(3) 0.0185(10) Uani 1 d . . .
C63 C 0.8396(3) 0.7075(2) 0.2195(3) 0.0180(10) Uani 1 d . . .
C60 C 0.7937(3) 0.5724(2) 0.3049(3) 0.0204(10) Uani 1 d . . .
C2 C 0.4742(3) 0.4965(3) 0.8800(3) 0.0255(11) Uani 1 d . . .
C7 C 0.6105(3) 0.7376(2) 0.8548(3) 0.0180(10) Uani 1 d . . .
C47 C 0.5304(2) 0.8417(2) 0.2374(3) 0.0166(10) Uani 1 d . . .
C46 C 0.6671(3) 0.9158(3) 0.3364(3) 0.0221(11) Uani 1 d . . .
H46 H 0.6849 0.8893 0.3073 0.027 Uiso 1 calc . . R
C66 C 0.6796(3) 0.8457(2) 0.1763(3) 0.0200(10) Uani 1 d . . .
H66 H 0.6732 0.8963 0.1866 0.024 Uiso 1 calc . . R
C37 C 0.4189(3) 0.7981(3) 0.3444(3) 0.0219(11) Uani 1 d . . .
C33 C 0.6076(3) 0.5984(3) 0.6085(3) 0.0222(11) Uani 1 d . . .
H33 H 0.5635 0.5764 0.5767 0.027 Uiso 1 calc . . R
C3 C 0.4319(3) 0.6373(3) 0.8647(3) 0.0251(11) Uani 1 d . . .
C55 C 0.5943(3) 0.6181(2) 0.2959(3) 0.0170(9) Uani 1 d . . .
H55 H 0.5447 0.5963 0.2781 0.020 Uiso 1 calc . . R
C56 C 0.6551(3) 0.5808(3) 0.2886(3) 0.0190(10) Uani 1 d . . .
H56 H 0.6472 0.5343 0.2662 0.023 Uiso 1 calc . . R
C40 C 0.5576(3) 0.9510(3) 0.0735(3) 0.0199(10) Uani 1 d . . .
C12 C 0.6798(3) 0.7498(3) 0.8472(3) 0.0235(11) Uani 1 d . . .
H12 H 0.6915 0.7239 0.8144 0.028 Uiso 1 calc . . R
C58 C 0.7376(3) 0.6799(2) 0.3482(3) 0.0197(10) Uani 1 d . . .
H58 H 0.7868 0.7025 0.3669 0.024 Uiso 1 calc . . R
C57 C 0.7285(3) 0.6123(2) 0.3146(3) 0.0167(10) Uani 1 d . . .
C4 C 0.3896(3) 0.7673(3) 0.5946(3) 0.0215(10) Uani 1 d . . .
C59 C 0.6740(3) 0.7138(2) 0.3540(3) 0.0188(10) Uani 1 d . . .
H59 H 0.6807 0.7594 0.3777 0.023 Uiso 1 calc . . R
C62 C 0.9128(3) 0.5970(3) 0.2424(3) 0.0228(11) Uani 1 d . . .
H62A H 0.9557 0.6277 0.2399 0.027 Uiso 1 calc . . R
H62B H 0.9141 0.5478 0.2221 0.027 Uiso 1 calc . . R
C15 C 0.4057(3) 0.5637(2) 0.6182(2) 0.0187(10) Uani 1 d . . .
C5 C 0.4481(3) 0.6872(3) 0.5260(3) 0.0224(11) Uani 1 d . . .
C49 C 0.3981(3) 0.7326(3) 0.0982(3) 0.0205(10) Uani 1 d . . .
C21 C 0.6074(3) 0.4537(3) 0.8216(3) 0.0208(10) Uani 1 d . . .
H21 H 0.5604 0.4280 0.8138 0.025 Uiso 1 calc . . R
C38 C 0.4169(3) 0.9300(3) 0.0784(3) 0.0219(11) Uani 1 d . . .
C30 C 0.7420(3) 0.5939(2) 0.6693(3) 0.0195(10) Uani 1 d . . .
C67 C 0.6278(3) 0.7374(3) 0.1211(3) 0.0203(10) Uani 1 d . . .
H67 H 0.5849 0.7107 0.0922 0.024 Uiso 1 calc . . R
C16 C 0.3272(3) 0.5711(3) 0.6014(3) 0.0228(11) Uani 1 d . . .
H16 H 0.3068 0.6129 0.6163 0.027 Uiso 1 calc . . R
C23 C 0.7335(3) 0.4550(3) 0.8178(3) 0.0222(11) Uani 1 d . . .
C29 C 0.8199(3) 0.5581(3) 0.6931(3) 0.0212(10) Uani 1 d . . .
C22 C 0.6644(3) 0.4177(3) 0.8067(3) 0.0223(11) Uani 1 d . . .
H22 H 0.6565 0.3684 0.7893 0.027 Uiso 1 calc . . R
C25 C 0.6846(3) 0.5571(3) 0.8607(3) 0.0235(11) Uani 1 d . . .
H25 H 0.6928 0.6049 0.8811 0.028 Uiso 1 calc . . R
C26 C 0.7926(3) 0.4183(3) 0.7971(3) 0.0256(12) Uani 1 d . . .
C42 C 0.5712(3) 0.9354(3) 0.3832(3) 0.0252(11) Uani 1 d . . .
H42 H 0.5240 0.9217 0.3871 0.030 Uiso 1 calc . . R
C18 C 0.3076(3) 0.4558(3) 0.5409(3) 0.0290(12) Uani 1 d . . .
H18 H 0.2741 0.4186 0.5146 0.035 Uiso 1 calc . . R
C1 C 0.5731(3) 0.6027(3) 0.9479(3) 0.0259(11) Uani 1 d . . .
C31 C 0.7348(3) 0.6636(3) 0.6948(3) 0.0243(11) Uani 1 d . . .
H31 H 0.7789 0.6885 0.7241 0.029 Uiso 1 calc . . R
C34 C 0.6766(3) 0.5608(3) 0.6255(3) 0.0231(11) Uani 1 d . . .
H34 H 0.6792 0.5131 0.6074 0.028 Uiso 1 calc . . R
C27 C 0.9115(3) 0.4366(3) 0.7837(3) 0.0324(13) Uani 1 d . . .
H27A H 0.9236 0.3835 0.7962 0.039 Uiso 1 calc . . R
H27B H 0.9591 0.4662 0.8044 0.039 Uiso 1 calc . . R
C68 C 0.6982(3) 0.7010(3) 0.1465(3) 0.0218(11) Uani 1 d . . .
H68 H 0.7033 0.6503 0.1355 0.026 Uiso 1 calc . . R
C28 C 0.8860(3) 0.4436(3) 0.7099(3) 0.0283(12) Uani 1 d . . .
H28A H 0.9265 0.4696 0.6990 0.034 Uiso 1 calc . . R
H28B H 0.8794 0.3929 0.6904 0.034 Uiso 1 calc . . R
C6 C 0.5218(3) 0.8108(3) 0.5857(3) 0.0243(11) Uani 1 d . . .
C61 C 0.9233(3) 0.5854(3) 0.3135(3) 0.0258(12) Uani 1 d . . .
H61A H 0.9298 0.5313 0.3238 0.031 Uiso 1 calc . . R
H61B H 0.9706 0.6115 0.3415 0.031 Uiso 1 calc . . R
C20 C 0.4352(3) 0.5027(3) 0.5980(3) 0.0255(11) Uani 1 d . . .
H20 H 0.4892 0.4968 0.6113 0.031 Uiso 1 calc . . R
C17 C 0.2782(3) 0.5169(3) 0.5623(3) 0.0271(12) Uani 1 d . . .
H17 H 0.2242 0.5219 0.5504 0.033 Uiso 1 calc . . R
C8 C 0.5924(3) 0.7761(3) 0.9011(3) 0.0265(12) Uani 1 d . . .
H8 H 0.5446 0.7678 0.9059 0.032 Uiso 1 calc . . R
C11 C 0.7324(3) 0.8005(3) 0.8879(3) 0.0315(13) Uani 1 d . . .
H11 H 0.7804 0.8086 0.8835 0.038 Uiso 1 calc . . R
C24 C 0.7439(3) 0.5251(3) 0.8467(3) 0.0258(12) Uani 1 d . . .
H24 H 0.7913 0.5509 0.8568 0.031 Uiso 1 calc . . R
C19 C 0.3858(3) 0.4492(3) 0.5579(3) 0.0272(12) Uani 1 d . . .
H19 H 0.4063 0.4081 0.5423 0.033 Uiso 1 calc . . R
C45 C 0.7118(3) 0.9730(3) 0.3758(3) 0.0282(13) Uani 1 d . . .
H45 H 0.7603 0.9850 0.3739 0.034 Uiso 1 calc . . R
C50 C 0.4080(3) 0.6794(3) 0.0564(3) 0.0288(12) Uani 1 d . . .
H50 H 0.4573 0.6711 0.0545 0.035 Uiso 1 calc . . R
C9 C 0.6450(4) 0.8276(3) 0.9412(3) 0.0365(14) Uani 1 d . . .
H9 H 0.6324 0.8548 0.9730 0.044 Uiso 1 calc . . R
C54 C 0.3254(3) 0.7441(3) 0.1005(3) 0.0271(12) Uani 1 d . . .
H54 H 0.3187 0.7810 0.1290 0.033 Uiso 1 calc . . R
C44 C 0.6857(3) 1.0117(3) 0.4174(3) 0.0317(14) Uani 1 d . . .
H44 H 0.7158 1.0509 0.4435 0.038 Uiso 1 calc . . R
C52 C 0.2724(3) 0.6495(3) 0.0194(3) 0.0353(14) Uani 1 d . . .
H52 H 0.2298 0.6211 -0.0078 0.042 Uiso 1 calc . . R
C43 C 0.6164(3) 0.9939(3) 0.4211(3) 0.0326(13) Uani 1 d . . .
H43 H 0.5986 1.0212 0.4497 0.039 Uiso 1 calc . . R
C53 C 0.2629(3) 0.7024(3) 0.0616(3) 0.0350(14) Uani 1 d . . .
H53 H 0.2138 0.7101 0.0640 0.042 Uiso 1 calc . . R
C10 C 0.7143(3) 0.8392(3) 0.9351(3) 0.0358(14) Uani 1 d . . .
H10 H 0.7501 0.8737 0.9630 0.043 Uiso 1 calc . . R
C51 C 0.3448(4) 0.6382(3) 0.0170(3) 0.0395(15) Uani 1 d . . .
H51 H 0.3513 0.6018 -0.0119 0.047 Uiso 1 calc . . R


_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
Re4 O20 2.176(4) . ?
Re4 N6 2.167(4) . ?
Re4 N8 2.207(4) . ?
Re4 C39 1.899(5) . ?
Re4 C40 1.907(5) . ?
Re4 C38 1.917(5) . ?
Re1 O7 2.153(4) . ?
Re1 N1 2.197(4) . ?
Re1 N3 2.214(4) . ?
Re1 C2 1.912(5) . ?
Re1 C3 1.918(5) . ?
Re1 C1 1.900(6) . ?
Re2 O8 2.176(4) . ?
Re2 N2 2.177(4) . ?
Re2 N4 2.211(4) . ?
Re2 C4 1.914(5) . ?
Re2 C5 1.894(6) . ?
Re2 C6 1.919(5) . ?
Re3 O19 2.125(4) . ?
Re3 N5 2.197(4) . ?
Re3 N7 2.218(4) . ?
Re3 C36 1.916(5) . ?
Re3 C35 1.890(5) . ?
Re3 C37 1.908(5) . ?
O20 C47 1.283(6) . ?
O19 C48 1.287(6) . ?
O8 C13 1.267(6) . ?
O7 C14 1.287(6) . ?
O14 C36 1.160(6) . ?
O23 C63 1.336(5) . ?
O23 C62 1.460(5) . ?
O24 C63 1.203(6) . ?
O22 C60 1.345(6) . ?
O22 C61 1.450(6) . ?
O18 C40 1.172(6) . ?
O21 C60 1.205(6) . ?
N6 C48 1.304(7) . ?
N6 C49 1.435(6) . ?
O17 C39 1.158(6) . ?
O13 C35 1.167(7) . ?
O12 C29 1.202(6) . ?
O10 C26 1.337(6) . ?
O10 C27 1.447(6) . ?
O5 C5 1.151(7) . ?
N1 C13 1.316(7) . ?
N1 C7 1.455(6) . ?
O4 C4 1.158(6) . ?
N2 C14 1.290(7) . ?
N2 C15 1.449(6) . ?
N5 C41 1.445(5) . ?
N5 C47 1.311(6) . ?
O15 C37 1.164(6) . ?
O11 C29 1.335(6) . ?
O11 C28 1.444(6) . ?
O3 C3 1.159(6) . ?
O9 C26 1.208(6) . ?
O16 C38 1.150(6) . ?
N7 C55 1.347(6) . ?
N7 C59 1.360(6) . ?
N3 C21 1.357(6) . ?
N3 C25 1.350(6) . ?
N4 C32 1.350(6) . ?
N4 C33 1.340(6) . ?
O6 C6 1.154(6) . ?
N8 C66 1.350(6) . ?
N8 C67 1.337(6) . ?
C48 C47 1.516(6) . ?
C14 C13 1.516(6) . ?
C64 C65 1.387(6) . ?
C64 C63 1.494(6) . ?
C64 C68 1.391(6) . ?
C65 C66 1.368(6) . ?
O1 C1 1.163(7) . ?
C32 C31 1.385(7) . ?
O2 C2 1.156(6) . ?
C41 C46 1.385(7) . ?
C41 C42 1.380(8) . ?
C60 C57 1.494(6) . ?
C7 C12 1.386(7) . ?
C7 C8 1.374(7) . ?
C46 C45 1.401(7) . ?
C33 C34 1.380(7) . ?
C55 C56 1.377(7) . ?
C56 C57 1.398(6) . ?
C12 C11 1.395(7) . ?
C58 C57 1.394(6) . ?
C58 C59 1.381(7) . ?
C62 C61 1.523(8) . ?
C15 C16 1.383(7) . ?
C15 C20 1.366(7) . ?
C49 C50 1.382(7) . ?
C49 C54 1.396(7) . ?
C21 C22 1.383(7) . ?
C30 C29 1.499(6) . ?
C30 C31 1.393(7) . ?
C30 C34 1.383(7) . ?
C67 C68 1.390(6) . ?
C16 C17 1.392(7) . ?
C23 C22 1.394(7) . ?
C23 C26 1.494(7) . ?
C23 C24 1.386(7) . ?
C25 C24 1.379(7) . ?
C42 C43 1.410(7) . ?
C18 C17 1.381(8) . ?
C18 C19 1.376(8) . ?
C27 C28 1.526(9) . ?
C20 C19 1.396(7) . ?
C8 C9 1.399(7) . ?
C11 C10 1.391(9) . ?
C45 C44 1.373(9) . ?
C50 C51 1.392(7) . ?
C9 C10 1.369(9) . ?
C54 C53 1.386(7) . ?
C44 C43 1.366(9) . ?
C52 C53 1.384(9) . ?
C52 C51 1.389(9) . ?

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
O20 Re4 N8 79.31(14) . . ?
N6 Re4 O20 75.85(14) . . ?
N6 Re4 N8 87.13(14) . . ?
C39 Re4 O20 172.04(16) . . ?
C39 Re4 N6 96.84(18) . . ?
C39 Re4 N8 97.39(18) . . ?
C39 Re4 C40 87.1(2) . . ?
C39 Re4 C38 89.1(2) . . ?
C40 Re4 O20 100.12(18) . . ?
C40 Re4 N6 175.35(18) . . ?
C40 Re4 N8 89.85(17) . . ?
C40 Re4 C38 89.9(2) . . ?
C38 Re4 O20 94.37(18) . . ?
C38 Re4 N6 92.74(18) . . ?
C38 Re4 N8 173.5(2) . . ?
O7 Re1 N1 75.57(14) . . ?
O7 Re1 N3 82.79(14) . . ?
N1 Re1 N3 84.38(14) . . ?
C2 Re1 O7 95.22(19) . . ?
C2 Re1 N1 170.8(2) . . ?
C2 Re1 N3 94.36(19) . . ?
C2 Re1 C3 86.2(2) . . ?
C3 Re1 O7 95.40(19) . . ?
C3 Re1 N1 94.74(18) . . ?
C3 Re1 N3 178.1(2) . . ?
C1 Re1 O7 173.55(18) . . ?
C1 Re1 N1 99.50(19) . . ?
C1 Re1 N3 92.7(2) . . ?
C1 Re1 C2 89.7(2) . . ?
C1 Re1 C3 89.1(2) . . ?
O8 Re2 N2 75.03(14) . . ?
O8 Re2 N4 80.38(14) . . ?
N2 Re2 N4 86.12(14) . . ?
C4 Re2 O8 100.35(19) . . ?
C4 Re2 N2 93.16(17) . . ?
C4 Re2 N4 178.81(19) . . ?
C4 Re2 C6 88.3(2) . . ?
C5 Re2 O8 170.10(16) . . ?
C5 Re2 N2 97.27(19) . . ?
C5 Re2 N4 93.05(18) . . ?
C5 Re2 C4 86.1(2) . . ?
C5 Re2 C6 89.2(2) . . ?
C6 Re2 O8 98.39(19) . . ?
C6 Re2 N2 173.4(2) . . ?
C6 Re2 N4 92.55(18) . . ?
O19 Re3 N5 76.29(13) . . ?
O19 Re3 N7 82.64(14) . . ?
N5 Re3 N7 82.19(14) . . ?
C36 Re3 O19 91.81(17) . . ?
C36 Re3 N5 168.09(18) . . ?
C36 Re3 N7 96.13(17) . . ?
C35 Re3 O19 174.06(17) . . ?
C35 Re3 N5 102.60(17) . . ?
C35 Re3 N7 91.44(18) . . ?
C35 Re3 C36 89.2(2) . . ?
C35 Re3 C37 87.8(2) . . ?
C37 Re3 O19 98.09(18) . . ?
C37 Re3 N5 95.49(18) . . ?
C37 Re3 N7 177.35(17) . . ?
C37 Re3 C36 86.4(2) . . ?
C47 O20 Re4 115.0(3) . . ?
C48 O19 Re3 116.2(3) . . ?
C13 O8 Re2 115.0(3) . . ?
C14 O7 Re1 115.7(3) . . ?
C63 O23 C62 114.0(4) . . ?
C60 O22 C61 116.2(4) . . ?
C48 N6 Re4 115.8(3) . . ?
C48 N6 C49 118.5(4) . . ?
C49 N6 Re4 124.4(3) . . ?
C26 O10 C27 117.0(4) . . ?
C13 N1 Re1 116.0(3) . . ?
C13 N1 C7 119.5(4) . . ?
C7 N1 Re1 124.4(3) . . ?
C14 N2 Re2 117.1(3) . . ?
C14 N2 C15 119.7(4) . . ?
C15 N2 Re2 123.2(3) . . ?
C41 N5 Re3 126.2(3) . . ?
C47 N5 Re3 114.7(3) . . ?
C47 N5 C41 119.0(4) . . ?
C29 O11 C28 115.1(4) . . ?
C55 N7 Re3 121.6(3) . . ?
C55 N7 C59 117.9(4) . . ?
C59 N7 Re3 120.5(3) . . ?
C21 N3 Re1 121.5(3) . . ?
C25 N3 Re1 121.4(3) . . ?
C25 N3 C21 117.0(4) . . ?
C32 N4 Re2 118.5(3) . . ?
C33 N4 Re2 123.9(3) . . ?
C33 N4 C32 117.5(4) . . ?
C66 N8 Re4 116.5(3) . . ?
C67 N8 Re4 125.8(3) . . ?
C67 N8 C66 117.7(4) . . ?
O19 C48 N6 126.5(4) . . ?
O19 C48 C47 118.0(5) . . ?
N6 C48 C47 115.4(4) . . ?
O7 C14 N2 127.3(4) . . ?
O7 C14 C13 118.9(5) . . ?
N2 C14 C13 113.8(4) . . ?
O14 C36 Re3 174.9(4) . . ?
C65 C64 C63 117.4(4) . . ?
C65 C64 C68 118.8(4) . . ?
C68 C64 C63 123.8(4) . . ?
C66 C65 C64 118.9(4) . . ?
N4 C32 C31 122.1(4) . . ?
C46 C41 N5 120.1(5) . . ?
C42 C41 N5 119.1(4) . . ?
C42 C41 C46 120.7(4) . . ?
O8 C13 N1 127.6(4) . . ?
O8 C13 C14 118.9(5) . . ?
N1 C13 C14 113.5(4) . . ?
O17 C39 Re4 178.9(5) . . ?
O13 C35 Re3 177.1(4) . . ?
O23 C63 C64 111.6(4) . . ?
O24 C63 O23 124.7(4) . . ?
O24 C63 C64 123.8(4) . . ?
O22 C60 C57 110.9(4) . . ?
O21 C60 O22 125.4(4) . . ?
O21 C60 C57 123.6(4) . . ?
O2 C2 Re1 177.1(5) . . ?
C12 C7 N1 119.5(5) . . ?
C8 C7 N1 119.7(5) . . ?
C8 C7 C12 120.6(5) . . ?
O20 C47 N5 127.7(4) . . ?
O20 C47 C48 117.5(4) . . ?
N5 C47 C48 114.8(4) . . ?
C41 C46 C45 119.3(5) . . ?
N8 C66 C65 123.2(4) . . ?
O15 C37 Re3 176.8(5) . . ?
N4 C33 C34 123.6(4) . . ?
O3 C3 Re1 176.8(5) . . ?
N7 C55 C56 122.9(4) . . ?
C55 C56 C57 119.2(4) . . ?
O18 C40 Re4 178.4(5) . . ?
C7 C12 C11 119.6(5) . . ?
C59 C58 C57 119.2(4) . . ?
C56 C57 C60 118.7(4) . . ?
C58 C57 C60 122.9(4) . . ?
C58 C57 C56 118.4(4) . . ?
O4 C4 Re2 174.9(5) . . ?
N7 C59 C58 122.4(4) . . ?
O23 C62 C61 111.2(4) . . ?
C16 C15 N2 119.0(4) . . ?
C20 C15 N2 120.7(4) . . ?
C20 C15 C16 120.3(5) . . ?
O5 C5 Re2 178.1(5) . . ?
C50 C49 N6 122.0(5) . . ?
C50 C49 C54 119.8(5) . . ?
C54 C49 N6 118.1(5) . . ?
N3 C21 C22 123.0(4) . . ?
O16 C38 Re4 178.4(5) . . ?
C31 C30 C29 117.7(4) . . ?
C34 C30 C29 124.1(4) . . ?
C34 C30 C31 118.2(4) . . ?
N8 C67 C68 122.8(4) . . ?
C15 C16 C17 119.6(5) . . ?
C22 C23 C26 118.8(4) . . ?
C24 C23 C22 118.4(5) . . ?
C24 C23 C26 122.8(4) . . ?
O12 C29 O11 125.2(4) . . ?
O12 C29 C30 123.8(4) . . ?
O11 C29 C30 111.0(4) . . ?
C21 C22 C23 118.9(4) . . ?
N3 C25 C24 123.2(4) . . ?
O10 C26 C23 111.7(4) . . ?
O9 C26 O10 124.6(5) . . ?
O9 C26 C23 123.7(5) . . ?
C41 C42 C43 118.7(5) . . ?
C19 C18 C17 119.5(5) . . ?
O1 C1 Re1 178.1(5) . . ?
C32 C31 C30 119.6(4) . . ?
C33 C34 C30 118.8(4) . . ?
O10 C27 C28 112.6(4) . . ?
C67 C68 C64 118.5(4) . . ?
O11 C28 C27 112.0(4) . . ?
O6 C6 Re2 178.1(5) . . ?
O22 C61 C62 112.1(4) . . ?
C15 C20 C19 119.9(5) . . ?
C18 C17 C16 120.3(5) . . ?
C7 C8 C9 119.4(5) . . ?
C10 C11 C12 119.8(5) . . ?
C25 C24 C23 119.2(5) . . ?
C18 C19 C20 120.3(5) . . ?
C44 C45 C46 120.3(5) . . ?
C49 C50 C51 119.3(5) . . ?
C10 C9 C8 120.6(6) . . ?
C53 C54 C49 120.7(5) . . ?
C43 C44 C45 120.1(5) . . ?
C53 C52 C51 119.6(5) . . ?
C44 C43 C42 120.8(6) . . ?
C52 C53 C54 119.7(5) . . ?
C9 C10 C11 119.9(5) . . ?
C52 C51 C50 121.0(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1054801'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_audit_creation_date             2015-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H26 N4 O12 Re2'
_chemical_formula_sum            'C36 H26 N4 O12 Re2'
_chemical_formula_weight         1079.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H23 N4 O2 Re2'
_chemical_oxdiff_usercomment     '120K, YELLOW COLOR BLOCK,'
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.8506(4)
_cell_length_b                   13.0413(4)
_cell_length_c                   14.1715(6)
_cell_angle_alpha                68.875(3)
_cell_angle_beta                 71.963(4)
_cell_angle_gamma                88.975(3)
_cell_volume                     1768.71(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7171
_cell_measurement_temperature    121(2)
_cell_measurement_theta_max      29.0891
_cell_measurement_theta_min      3.7041
_exptl_absorpt_coefficient_mu    6.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19179
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.71
_diffrn_ambient_temperature      121(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00    0.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835  -99.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -23.00   25.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835  -99.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   24.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835  -99.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
  4 omega  -33.00   38.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835   57.0000  -30.0000 71

#__ type_ start__ end____ width___ exp.time_
  5 omega  -81.00   47.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835    0.0000  120.0000 128

#__ type_ start__ end____ width___ exp.time_
  6 omega  -82.00    7.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835  -77.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
  7 omega  -86.00  -45.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835  -57.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
  8 omega  -39.00   52.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835   57.0000 -180.0000 91
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0564155000
_diffrn_orient_matrix_UB_12      0.0168363000
_diffrn_orient_matrix_UB_13      -0.0460647000
_diffrn_orient_matrix_UB_21      0.0398988000
_diffrn_orient_matrix_UB_22      -0.0161139000
_diffrn_orient_matrix_UB_23      0.0331024000
_diffrn_orient_matrix_UB_31      -0.0022562000
_diffrn_orient_matrix_UB_32      -0.0538049000
_diffrn_orient_matrix_UB_33      -0.0012479000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6552
_reflns_number_total             8155
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.868
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8155
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0202P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0554
_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, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C35) = Uanis(C1H)
Uanis(C30) = Uanis(C1B) = Uanis(C29) = Uanis(C1A)
3. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(O13)=Sof(O14)=
 Sof(C1C)=Sof(C1D)=Sof(H1D)=Sof(C1E)=Sof(H1E)=Sof(C1F)=Sof(H1F)=Sof(C1G)=
 Sof(C1H)=Sof(H1H)=Sof(O15)=1-FVAR(1)
 Sof(C34)=Sof(H34)=Sof(C33)=Sof(H33)=Sof(C32)=Sof(C36)=Sof(H36)=Sof(C35)=
 Sof(H35)=Sof(O12)=Sof(O11)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(O10)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C7(H7A,H7B), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C30(H30A,H30B),
 C29(H29A,H29B)
4.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C13(H13), C34(H34), C33(H33), C36(H36), C35(H35), C19(H19),
 C18(H18), C9(H9), C24(H24), C20(H20), C21(H21), C12(H12), C11(H11), C23(H23),
 C10(H10), C27(H27), C26(H26), C1D(H1D), C1E(H1E), C1F(H1F), C1H(H1H)
4.c Fitted hexagon refined as free rotating group:
 N4(C34,C33,C32,C36,C35)
;
_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 0.527653(14) 0.520869(11) 0.213810(13) 0.01693(5) Uani 1 d . . .
Re2 Re 0.236969(15) 0.848618(12) 0.010370(13) 0.02147(5) Uani 1 d A . .
O7 O 0.3301(2) 0.55216(19) 0.2174(2) 0.0172(6) Uani 1 d . . .
O8 O 0.4320(2) 0.8168(2) 0.0122(2) 0.0235(6) Uani 1 d . . .
N2 N 0.2122(3) 0.6878(2) 0.1379(3) 0.0183(7) Uani 1 d . . .
C6 C 0.0586(4) 0.8666(3) 0.0239(4) 0.0308(10) Uani 1 d . . .
C5 C 0.2802(4) 0.9896(3) -0.1058(4) 0.0293(10) Uani 1 d . . .
C1 C 0.4868(4) 0.3733(3) 0.3168(4) 0.0258(9) Uani 1 d . . .
C2 C 0.7048(4) 0.5155(3) 0.2078(3) 0.0243(9) Uani 1 d . . .
N1 N 0.5474(3) 0.6890(2) 0.1002(3) 0.0152(7) Uani 1 d . . .
C22 C 0.8712(4) 0.6987(4) -0.0721(4) 0.0293(10) Uani 1 d . . .
H22 H 0.9098 0.6937 -0.0207 0.035 Uiso 1 calc . . R
C16 C 0.6718(3) 0.7585(3) 0.0353(3) 0.0195(8) Uani 1 d . . .
H16A H 0.7260 0.7510 0.0800 0.023 Uiso 1 calc . . R
H16B H 0.6550 0.8353 0.0093 0.023 Uiso 1 calc . . R
C7 C 0.0871(4) 0.6183(3) 0.2010(3) 0.0232(9) Uani 1 d . . .
H7A H 0.1032 0.5414 0.2283 0.028 Uiso 1 calc . . R
H7B H 0.0344 0.6255 0.1552 0.028 Uiso 1 calc . . R
O5 O 0.3061(3) 1.0719(2) -0.1793(3) 0.0408(8) Uani 1 d . . .
O3 O 0.6042(3) 0.4268(2) 0.0358(2) 0.0299(7) Uani 1 d . . .
N3 N 0.4671(3) 0.5926(2) 0.3393(3) 0.0165(7) Uani 1 d . . .
C17 C 0.7445(4) 0.7280(3) -0.0587(3) 0.0200(8) Uani 1 d . . .
C3 C 0.5731(4) 0.4628(3) 0.1015(4) 0.0229(9) Uani 1 d . . .
O6 O -0.0494(3) 0.8765(2) 0.0303(3) 0.0427(9) Uani 1 d . . .
O1 O 0.4605(3) 0.2830(2) 0.3782(3) 0.0430(9) Uani 1 d . . .
O2 O 0.8135(3) 0.5158(3) 0.2008(3) 0.0393(8) Uani 1 d . . .
C8 C 0.0138(4) 0.6512(3) 0.2932(3) 0.0237(9) Uani 1 d . . .
C13 C -0.1030(4) 0.6979(3) 0.2983(4) 0.0272(10) Uani 1 d . . .
H13 H -0.1384 0.7087 0.2439 0.033 Uiso 1 calc . . R
N4 N 0.2372(3) 0.9199(2) 0.1331(3) 0.0270(8) Uani 1 d . . .
C34 C 0.1171(3) 0.9430(5) 0.1887(5) 0.041(3) Uani 0.569(7) d A 1 G
H34 H 0.0430 0.9308 0.1727 0.049 Uiso 0.569(7) calc A 1 R
C33 C 0.1076(6) 0.9844(6) 0.2680(5) 0.045(3) Uani 0.569(7) d A 1 G
H33 H 0.0272 0.9998 0.3052 0.054 Uiso 0.569(7) calc A 1 R
C32 C 0.2182(9) 1.0027(5) 0.2919(4) 0.032(2) Uani 0.569(7) d A 1 G
C36 C 0.3384(7) 0.9796(6) 0.2363(6) 0.032(3) Uani 0.569(7) d A 1 G
H36 H 0.4124 0.9918 0.2522 0.038 Uiso 0.569(7) calc A 1 R
C35 C 0.3479(4) 0.9382(5) 0.1569(5) 0.032(2) Uani 0.569(7) d A 1 G
H35 H 0.4283 0.9227 0.1197 0.038 Uiso 0.569(7) calc A 1 R
O4 O 0.2488(4) 0.7482(3) -0.1570(3) 0.0455(9) Uani 1 d A . .
C19 C 0.7578(4) 0.7072(3) -0.2241(3) 0.0285(10) Uani 1 d . . .
H19 H 0.7192 0.7092 -0.2747 0.034 Uiso 1 calc . . R
C18 C 0.6881(4) 0.7305(3) -0.1353(3) 0.0233(9) Uani 1 d . . .
H18 H 0.6029 0.7479 -0.1269 0.028 Uiso 1 calc . . R
C15 C 0.4403(3) 0.7241(3) 0.0821(3) 0.0165(8) Uani 1 d . . .
C9 C 0.0641(5) 0.6367(5) 0.3744(4) 0.0468(13) Uani 1 d . . .
H9 H 0.1417 0.6049 0.3727 0.056 Uiso 1 calc . . R
C14 C 0.3184(4) 0.6473(3) 0.1517(3) 0.0169(8) Uani 1 d . . .
C4 C 0.2443(4) 0.7838(3) -0.0928(4) 0.0323(11) Uani 1 d . . .
C24 C 0.3145(4) 0.5866(3) 0.5046(3) 0.0246(9) Uani 1 d . . .
H24 H 0.2471 0.5470 0.5668 0.030 Uiso 1 calc . . R
C20 C 0.8834(4) 0.6814(3) -0.2374(4) 0.0304(10) Uani 1 d . . .
H20 H 0.9302 0.6670 -0.2976 0.036 Uiso 1 calc . . R
C21 C 0.9400(4) 0.6768(4) -0.1624(4) 0.0371(12) Uani 1 d . . .
H21 H 1.0251 0.6588 -0.1717 0.044 Uiso 1 calc . . R
C12 C -0.1676(4) 0.7287(4) 0.3836(4) 0.0320(11) Uani 1 d . . .
H12 H -0.2463 0.7590 0.3865 0.038 Uiso 1 calc . . R
C11 C -0.1155(4) 0.7144(4) 0.4639(4) 0.0380(11) Uani 1 d . . .
H11 H -0.1583 0.7354 0.5209 0.046 Uiso 1 calc . . R
C23 C 0.3702(4) 0.5398(3) 0.4309(3) 0.0228(9) Uani 1 d . . .
H23 H 0.3393 0.4680 0.4452 0.027 Uiso 1 calc . . R
C25 C 0.3596(4) 0.6935(3) 0.4853(3) 0.0211(9) Uani 1 d A . .
C10 C 0.0008(5) 0.6689(5) 0.4592(4) 0.0546(15) Uani 1 d . . .
H10 H 0.0370 0.6597 0.5129 0.066 Uiso 1 calc . . R
C27 C 0.5152(4) 0.6944(3) 0.3232(3) 0.0238(9) Uani 1 d . . .
H27 H 0.5855 0.7308 0.2620 0.029 Uiso 1 calc . . R
C26 C 0.4642(4) 0.7467(3) 0.3939(3) 0.0251(9) Uani 1 d . . .
H26 H 0.4998 0.8170 0.3802 0.030 Uiso 1 calc . . R
O9 O 0.1876(4) 0.7067(3) 0.6297(3) 0.0567(11) Uani 1 d A . .
C28 C 0.2870(5) 0.7474(4) 0.5596(4) 0.0307(10) Uani 1 d . . .
C1A C 0.242(2) 0.9006(14) 0.5988(17) 0.050(2) Uani 0.431(7) d A 2 .
H1AA H 0.1517 0.8713 0.6235 0.060 Uiso 0.431(7) calc A 2 R
H1AB H 0.2684 0.8908 0.6609 0.060 Uiso 0.431(7) calc A 2 R
C1B C 0.2581(16) 1.0188(11) 0.5315(11) 0.050(2) Uani 0.431(7) d A 2 .
H1BA H 0.1984 1.0584 0.5690 0.060 Uiso 0.431(7) calc A 2 R
H1BB H 0.3465 1.0508 0.5129 0.060 Uiso 0.431(7) calc A 2 R
O12 O 0.1042(8) 1.0430(5) 0.4483(5) 0.070(3) Uani 0.569(7) d A 1 .
O11 O 0.3237(11) 1.0457(6) 0.3990(7) 0.051(2) Uani 0.569(7) d A 1 .
O13 O 0.2293(14) 1.0254(8) 0.4355(9) 0.038(3) Uani 0.431(7) d A 2 .
C30 C 0.3275(13) 1.0388(8) 0.5036(9) 0.050(2) Uani 0.569(7) d A 1 .
H30A H 0.2704 1.0891 0.5272 0.060 Uiso 0.569(7) calc A 1 R
H30B H 0.4154 1.0614 0.4970 0.060 Uiso 0.569(7) calc A 1 R
O14 O 0.4426(9) 1.0529(7) 0.3397(7) 0.049(3) Uani 0.431(7) d A 2 .
C31 C 0.2065(15) 1.0320(11) 0.3897(10) 0.046(3) Uani 0.569(7) d A 1 .
C1C C 0.2916(15) 0.9938(10) 0.2754(12) 0.027(3) Uani 0.431(7) d A 2 .
C1D C 0.1694(12) 0.9516(10) 0.2933(10) 0.037(3) Uani 0.431(7) d A 2 .
H1D H 0.1014 0.9459 0.3547 0.044 Uiso 0.431(7) calc A 2 R
C1E C 0.1500(13) 0.9178(12) 0.2176(10) 0.038(4) Uani 0.431(7) d A 2 .
H1E H 0.0656 0.8911 0.2291 0.045 Uiso 0.431(7) calc A 2 R
C1F C 0.3900(13) 1.0025(9) 0.1806(10) 0.031(3) Uani 0.431(7) d A 2 .
H1F H 0.4747 1.0327 0.1635 0.037 Uiso 0.431(7) calc A 2 R
C1G C 0.3319(17) 1.0290(11) 0.3534(13) 0.041(4) Uani 0.431(7) d A 2 .
C1H C 0.3531(12) 0.9638(10) 0.1155(12) 0.032(2) Uani 0.431(7) d A 2 .
H1H H 0.4168 0.9691 0.0519 0.038 Uiso 0.431(7) calc A 2 R
C29 C 0.2862(15) 0.9249(10) 0.5844(12) 0.050(2) Uani 0.569(7) d A 1 .
H29A H 0.3063 0.9176 0.6485 0.060 Uiso 0.569(7) calc A 1 R
H29B H 0.1932 0.9067 0.6037 0.060 Uiso 0.569(7) calc A 1 R
O15 O 0.325(3) 0.841(3) 0.535(2) 0.029(4) Uani 0.431(7) d A 2 .
O10 O 0.358(2) 0.853(2) 0.5350(18) 0.040(4) Uani 0.569(7) d A 1 .


_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 O7 2.164(2) . ?
Re1 C1 1.907(4) . ?
Re1 C2 1.898(4) . ?
Re1 N1 2.169(3) . ?
Re1 N3 2.219(3) . ?
Re1 C3 1.929(4) . ?
Re2 O8 2.155(3) . ?
Re2 N2 2.174(3) . ?
Re2 C6 1.904(5) . ?
Re2 C5 1.919(5) . ?
Re2 N4 2.249(3) . ?
Re2 C4 1.918(5) . ?
O7 C14 1.288(4) . ?
O8 C15 1.280(4) . ?
N2 C7 1.474(4) . ?
N2 C14 1.299(5) . ?
C6 O6 1.155(5) . ?
C5 O5 1.157(5) . ?
C1 O1 1.159(5) . ?
C2 O2 1.153(5) . ?
N1 C16 1.471(4) . ?
N1 C15 1.306(5) . ?
C22 C17 1.394(5) . ?
C22 C21 1.392(6) . ?
C16 C17 1.508(5) . ?
C7 C8 1.508(5) . ?
O3 C3 1.147(4) . ?
N3 C23 1.341(5) . ?
N3 C27 1.349(4) . ?
C17 C18 1.393(5) . ?
C8 C13 1.390(5) . ?
C8 C9 1.373(6) . ?
C13 C12 1.389(6) . ?
N4 C34 1.3900 . ?
N4 C35 1.3900 . ?
N4 C1E 1.267(13) . ?
N4 C1H 1.304(13) . ?
C34 C33 1.3900 . ?
C33 C32 1.3900 . ?
C32 C36 1.3900 . ?
C32 C31 1.535(13) . ?
C36 C35 1.3900 . ?
O4 C4 1.150(5) . ?
C19 C18 1.387(5) . ?
C19 C20 1.369(6) . ?
C15 C14 1.501(5) . ?
C9 C10 1.391(6) . ?
C24 C23 1.372(5) . ?
C24 C25 1.387(5) . ?
C20 C21 1.367(6) . ?
C12 C11 1.375(6) . ?
C11 C10 1.377(6) . ?
C25 C26 1.384(5) . ?
C25 C28 1.492(5) . ?
C27 C26 1.384(5) . ?
O9 C28 1.186(5) . ?
C28 O15 1.18(3) . ?
C28 O10 1.46(2) . ?
C1A C1B 1.471(18) . ?
C1A O15 1.49(3) . ?
C1B O13 1.46(2) . ?
O12 C31 1.205(15) . ?
O11 C30 1.466(15) . ?
O11 C31 1.340(19) . ?
O13 C1G 1.32(2) . ?
C30 C29 1.483(13) . ?
O14 C1G 1.184(19) . ?
C1C C1D 1.358(16) . ?
C1C C1F 1.401(16) . ?
C1C C1G 1.51(2) . ?
C1D C1E 1.370(17) . ?
C1F C1H 1.356(17) . ?
C29 O10 1.44(3) . ?

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
O7 Re1 N1 75.86(10) . . ?
O7 Re1 N3 78.85(10) . . ?
C1 Re1 O7 96.79(14) . . ?
C1 Re1 N1 172.65(14) . . ?
C1 Re1 N3 92.42(14) . . ?
C1 Re1 C3 89.22(17) . . ?
C2 Re1 O7 171.59(12) . . ?
C2 Re1 C1 90.07(18) . . ?
C2 Re1 N1 97.24(15) . . ?
C2 Re1 N3 96.06(14) . . ?
C2 Re1 C3 86.68(16) . . ?
N1 Re1 N3 86.03(11) . . ?
C3 Re1 O7 98.23(13) . . ?
C3 Re1 N1 91.99(14) . . ?
C3 Re1 N3 176.79(14) . . ?
O8 Re2 N2 75.61(10) . . ?
O8 Re2 N4 83.05(11) . . ?
N2 Re2 N4 86.05(11) . . ?
C6 Re2 O8 174.05(16) . . ?
C6 Re2 N2 98.97(15) . . ?
C6 Re2 C5 87.68(18) . . ?
C6 Re2 N4 94.22(16) . . ?
C6 Re2 C4 88.53(19) . . ?
C5 Re2 O8 97.76(14) . . ?
C5 Re2 N2 173.34(15) . . ?
C5 Re2 N4 93.90(15) . . ?
C4 Re2 O8 94.10(15) . . ?
C4 Re2 N2 92.32(15) . . ?
C4 Re2 C5 87.42(18) . . ?
C4 Re2 N4 176.99(15) . . ?
C14 O7 Re1 115.2(2) . . ?
C15 O8 Re2 114.9(2) . . ?
C7 N2 Re2 125.0(2) . . ?
C14 N2 Re2 116.2(2) . . ?
C14 N2 C7 118.5(3) . . ?
O6 C6 Re2 178.4(4) . . ?
O5 C5 Re2 176.5(4) . . ?
O1 C1 Re1 178.5(4) . . ?
O2 C2 Re1 177.5(4) . . ?
C16 N1 Re1 124.9(2) . . ?
C15 N1 Re1 115.5(2) . . ?
C15 N1 C16 119.2(3) . . ?
C21 C22 C17 120.2(4) . . ?
N1 C16 C17 112.5(3) . . ?
N2 C7 C8 111.2(3) . . ?
C23 N3 Re1 120.3(2) . . ?
C23 N3 C27 117.3(3) . . ?
C27 N3 Re1 122.1(3) . . ?
C22 C17 C16 120.7(4) . . ?
C18 C17 C22 118.2(4) . . ?
C18 C17 C16 121.0(3) . . ?
O3 C3 Re1 177.4(3) . . ?
C13 C8 C7 122.1(4) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 C13 118.3(4) . . ?
C12 C13 C8 120.8(4) . . ?
C34 N4 Re2 116.1(2) . . ?
C34 N4 C35 120.0 . . ?
C35 N4 Re2 123.9(2) . . ?
C1E N4 Re2 132.2(6) . . ?
C1E N4 C34 26.8(7) . . ?
C1E N4 C35 99.7(6) . . ?
C1E N4 C1H 116.0(9) . . ?
C1H N4 Re2 111.5(7) . . ?
C1H N4 C34 128.5(7) . . ?
C1H N4 C35 23.1(6) . . ?
N4 C34 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C32 C31 120.5(8) . . ?
C36 C32 C33 120.0 . . ?
C36 C32 C31 118.9(8) . . ?
C35 C36 C32 120.0 . . ?
C36 C35 N4 120.0 . . ?
C20 C19 C18 120.3(4) . . ?
C19 C18 C17 120.7(4) . . ?
O8 C15 N1 125.7(3) . . ?
O8 C15 C14 118.9(3) . . ?
N1 C15 C14 115.4(3) . . ?
C8 C9 C10 121.1(4) . . ?
O7 C14 N2 128.1(3) . . ?
O7 C14 C15 117.7(3) . . ?
N2 C14 C15 114.1(3) . . ?
O4 C4 Re2 177.8(4) . . ?
C23 C24 C25 119.3(4) . . ?
C21 C20 C19 120.0(4) . . ?
C20 C21 C22 120.6(4) . . ?
C11 C12 C13 120.1(4) . . ?
C12 C11 C10 119.5(4) . . ?
N3 C23 C24 123.3(3) . . ?
C24 C25 C28 118.2(4) . . ?
C26 C25 C24 118.0(3) . . ?
C26 C25 C28 123.6(4) . . ?
C11 C10 C9 120.1(5) . . ?
N3 C27 C26 122.6(4) . . ?
C27 C26 C25 119.3(3) . . ?
O9 C28 C25 123.3(4) . . ?
O9 C28 O10 126.4(10) . . ?
O15 C28 C25 115.1(13) . . ?
O15 C28 O9 120.7(14) . . ?
O15 C28 O10 12(2) . . ?
O10 C28 C25 110.2(10) . . ?
C1B C1A O15 109.1(16) . . ?
O13 C1B C1A 106.3(11) . . ?
C31 O11 C30 117.5(12) . . ?
C1G O13 C1B 115.2(15) . . ?
O11 C30 C29 111.4(8) . . ?
O12 C31 C32 123.4(13) . . ?
O12 C31 O11 125.4(13) . . ?
O11 C31 C32 111.2(11) . . ?
C1D C1C C1F 118.9(13) . . ?
C1D C1C C1G 124.5(14) . . ?
C1F C1C C1G 116.6(14) . . ?
C1C C1D C1E 117.5(11) . . ?
N4 C1E C1D 125.6(11) . . ?
C1H C1F C1C 115.3(13) . . ?
O13 C1G C1C 110.9(15) . . ?
O14 C1G O13 127.3(17) . . ?
O14 C1G C1C 121.7(14) . . ?
N4 C1H C1F 126.5(13) . . ?
O10 C29 C30 105.9(12) . . ?
C28 O15 C1A 116.0(18) . . ?
C29 O10 C28 115.7(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1054802'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_audit_creation_date             2015-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H25.14 N4 O12 Re2'
_chemical_formula_sum            'C36 H26 N4 O12 Re2'
_chemical_formula_weight         1079.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H14 N4 O2 Re2'
_chemical_oxdiff_usercomment     '150K, PALE YELLOW PLATE, 0.35 0.25 0.08'
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'
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'

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

_cell_length_a                   12.0831(3)
_cell_length_b                   10.9522(3)
_cell_length_c                   27.2281(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.326(3)
_cell_angle_gamma                90.00
_cell_volume                     3555.66(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7641
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      29.1292
_cell_measurement_theta_min      3.7133
_exptl_absorpt_coefficient_mu    6.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19342
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.72
_diffrn_ambient_temperature      150.00(14)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00    3.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   47.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   57.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00  -46.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -19.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
  4 omega  -38.00   22.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -19.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega  -91.00  -52.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397 -178.0000  150.0000 39

#__ type_ start__ end____ width___ exp.time_
  6 omega  -74.00  -47.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -57.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega  -40.00  -12.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -19.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
  8 omega  -14.00   53.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   19.0000    0.0000 67
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0242676000
_diffrn_orient_matrix_UB_12      0.0038640000
_diffrn_orient_matrix_UB_13      -0.0254782000
_diffrn_orient_matrix_UB_21      0.0393763000
_diffrn_orient_matrix_UB_22      -0.0432523000
_diffrn_orient_matrix_UB_23      -0.0060345000
_diffrn_orient_matrix_UB_31      -0.0373965000
_diffrn_orient_matrix_UB_32      -0.0480632000
_diffrn_orient_matrix_UB_33      0.0033669000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5137
_reflns_number_total             6232
_reflns_odcompleteness_completeness 99.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0171P)²+11.3386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0613
_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, All C(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1N) = Uanis(C30) = Uanis(C1L) = Uanis(C29)
4. Others
 Sof(C1L)=Sof(H1L)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)=1-FVAR(1)
 Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C1N(H1NA,H1NB), C30(H30A,H30B)
5.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C20(H20), C34(H34), C36(H36), C33(H33), C25(H25),
 C24(H24), C16(H16), C10(H10), C35(H35), C19(H19), C18(H18), C11(H11), C17(H17),
  C14(H14), C12(H12), C13(H13), C1L(H1L)
;
_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
Re1 Re 0.087663(18) -0.193412(19) 0.424702(7) 0.01862(7) Uani 1 d . . . U
Re2 Re 0.147605(18) 0.307673(19) 0.371656(7) 0.01876(7) Uani 1 d . . . U
O7 O 0.2067(3) -0.0454(3) 0.43620(12) 0.0209(8) Uani 1 d . . . U
O3 O -0.0026(4) -0.1403(4) 0.52148(15) 0.0456(12) Uani 1 d . . . U
C3 C 0.0322(6) -0.1607(5) 0.4853(2) 0.0309(14) Uani 1 d . . . U
C1 C -0.0263(5) -0.3149(5) 0.40793(19) 0.0255(12) Uani 1 d . . . U
C2 C 0.1793(5) -0.3219(5) 0.45832(18) 0.0231(12) Uani 1 d . . . U
N1 N 0.0007(4) -0.0411(4) 0.38274(15) 0.0185(9) Uani 1 d . . . U
C22 C 0.3160(5) -0.1981(5) 0.3124(2) 0.0307(13) Uani 1 d . . . U
H22 H 0.3929 -0.1883 0.3138 0.037 Uiso 1 calc . . R .
N3 N 0.1588(4) -0.2141(4) 0.35548(15) 0.0208(10) Uani 1 d . . . U
C21 C 0.2697(5) -0.2014(5) 0.35540(19) 0.0265(12) Uani 1 d . . . U
H21 H 0.3171 -0.1945 0.3858 0.032 Uiso 1 calc . . R .
C15 C -0.1115(5) -0.0467(5) 0.35567(19) 0.0215(11) Uani 1 d . . . U
O1 O -0.0972(4) -0.3839(4) 0.39677(16) 0.0397(11) Uani 1 d . . . U
O8 O 0.0317(3) 0.1568(3) 0.35746(12) 0.0190(8) Uani 1 d . . . U
O2 O 0.2331(4) -0.3997(4) 0.47826(14) 0.0356(10) Uani 1 d . . . U
N2 N 0.2313(4) 0.1571(4) 0.41566(14) 0.0182(9) Uani 1 d . . . U
O6 O 0.0142(4) 0.4957(4) 0.30235(14) 0.0364(10) Uani 1 d . . . U
N4 N 0.2302(4) 0.2217(4) 0.31342(15) 0.0216(10) Uani 1 d . . . U
O5 O 0.3310(4) 0.5028(4) 0.39112(16) 0.0403(11) Uani 1 d . . . U
C8 C 0.1749(4) 0.0550(5) 0.41359(18) 0.0163(10) Uani 1 d . . . U
C20 C -0.1970(5) -0.0859(5) 0.3802(2) 0.0317(13) Uani 1 d . . . U
H20 H -0.1816 -0.1057 0.4138 0.038 Uiso 1 calc . . R .
C34 C 0.1735(5) 0.1718(5) 0.27133(19) 0.0252(12) Uani 1 d . . . U
H34 H 0.0958 0.1668 0.2680 0.030 Uiso 1 calc . . R .
C7 C 0.0603(4) 0.0583(5) 0.38182(16) 0.0174(11) Uani 1 d . . . U
C5 C 0.2617(5) 0.4304(5) 0.38429(19) 0.0257(12) Uani 1 d . . . U
C6 C 0.0646(5) 0.4240(5) 0.32812(19) 0.0233(12) Uani 1 d . . . U
O4 O 0.0408(4) 0.4107(4) 0.45843(15) 0.0376(11) Uani 1 d . . . U
O12 O 0.3910(4) -0.1763(5) 0.21909(17) 0.0530(13) Uani 1 d . . . U
C23 C 0.2454(5) -0.2097(5) 0.2667(2) 0.0281(13) Uani 1 d . . . U
C4 C 0.0798(5) 0.3729(5) 0.4259(2) 0.0305(13) Uani 1 d . . . U
C36 C 0.3994(5) 0.1736(6) 0.2827(2) 0.0350(15) Uani 1 d . . . U
H36 H 0.4774 0.1714 0.2883 0.042 Uiso 1 calc . . R .
C32 C 0.3401(5) 0.1305(5) 0.2385(2) 0.0278(13) Uani 1 d . . . U
C33 C 0.2239(5) 0.1285(5) 0.2335(2) 0.0277(13) Uani 1 d . . . U
H33 H 0.1809 0.0980 0.2047 0.033 Uiso 1 calc . . R .
C25 C 0.0929(5) -0.2271(5) 0.31133(19) 0.0264(13) Uani 1 d . . . U
H25 H 0.0162 -0.2371 0.3106 0.032 Uiso 1 calc . . R .
C24 C 0.1337(5) -0.2262(5) 0.2667(2) 0.0307(14) Uani 1 d . . . U
H24 H 0.0851 -0.2369 0.2369 0.037 Uiso 1 calc . . R .
C26 C 0.2960(6) -0.2063(6) 0.2198(2) 0.0350(14) Uani 1 d . . . U
O10 O 0.3339(4) 0.0719(5) 0.15595(17) 0.0568(14) Uani 1 d . . . U
O11 O 0.2204(4) -0.2357(4) 0.18094(15) 0.0497(13) Uani 1 d . . . U
O9 O 0.5043(4) 0.0875(5) 0.20354(18) 0.0558(14) Uani 1 d . . . U
C9 C 0.3436(5) 0.1614(5) 0.44311(19) 0.0240(12) Uani 1 d . . . U
C16 C -0.1355(5) -0.0187(5) 0.3051(2) 0.0295(13) Uani 1 d . . . U
H16 H -0.0787 0.0075 0.2883 0.035 Uiso 1 calc . . R .
C10 C 0.4264(5) 0.0840(6) 0.4314(2) 0.0328(14) Uani 1 d . . . U
H10 H 0.4087 0.0256 0.4066 0.039 Uiso 1 calc . . R .
C35 C 0.3428(5) 0.2197(6) 0.3185(2) 0.0304(14) Uani 1 d . . . U
H35 H 0.3842 0.2509 0.3476 0.037 Uiso 1 calc . . R .
C19 C -0.3068(5) -0.0959(6) 0.3542(3) 0.0431(16) Uani 1 d . . . U
H19 H -0.3642 -0.1219 0.3707 0.052 Uiso 1 calc . . R .
C18 C -0.3299(6) -0.0670(6) 0.3041(3) 0.0444(17) Uani 1 d . . . U
H18 H -0.4029 -0.0725 0.2870 0.053 Uiso 1 calc . . R .
C11 C 0.5356(6) 0.0932(6) 0.4565(2) 0.0430(16) Uani 1 d . . . U
H11 H 0.5906 0.0406 0.4487 0.052 Uiso 1 calc . . R .
C31 C 0.4041(6) 0.0931(6) 0.1981(2) 0.0384(15) Uani 1 d A . . U
C17 C -0.2442(6) -0.0302(6) 0.2798(2) 0.0388(15) Uani 1 d . . . U
H17 H -0.2595 -0.0127 0.2459 0.047 Uiso 1 calc . . R .
C14 C 0.3707(6) 0.2495(6) 0.4795(2) 0.0384(15) Uani 1 d . . . U
H14 H 0.3160 0.3023 0.4874 0.046 Uiso 1 calc . . R .
C12 C 0.5623(6) 0.1794(6) 0.4928(3) 0.0461(17) Uani 1 d . . . U
H12 H 0.6354 0.1848 0.5098 0.055 Uiso 1 calc . . R .
C13 C 0.4819(6) 0.2581(7) 0.5042(3) 0.0486(18) Uani 1 d . . . U
H13 H 0.5010 0.3175 0.5285 0.058 Uiso 1 calc . . R .
C27 C 0.2564(7) -0.2569(6) 0.1326(2) 0.0488(19) Uani 1 d A . . U
H27A H 0.2089 -0.3190 0.1146 0.059 Uiso 1 calc . . R .
H27B H 0.3327 -0.2876 0.1382 0.059 Uiso 1 calc . . R .
C28 C 0.2513(7) -0.1454(7) 0.1020(2) 0.0501(18) Uani 1 d . . . U
H28A H 0.2030 -0.0855 0.1140 0.060 Uiso 0.714(10) calc A 1 R .
H28B H 0.2206 -0.1644 0.0677 0.060 Uiso 0.714(10) calc A 1 R .
C29 C 0.3761(9) -0.0912(9) 0.1052(4) 0.0392(17) Uani 0.714(10) d A 1 . U
H29A H 0.4240 -0.1262 0.1337 0.047 Uiso 0.714(10) calc A 1 R .
H29B H 0.4061 -0.1144 0.0756 0.047 Uiso 0.714(10) calc A 1 R .
C1L C 0.320(2) -0.056(2) 0.0860(9) 0.0392(17) Uani 0.286(10) d A 2 . U
H1L H 0.3119 -0.0272 0.0535 0.047 Uiso 0.286(10) calc A 2 R .
C1N C 0.408(2) -0.012(3) 0.1276(9) 0.0392(17) Uani 0.286(10) d A 2 . U
H1NA H 0.4669 0.0334 0.1152 0.047 Uiso 0.286(10) calc A 2 R .
H1NB H 0.4417 -0.0793 0.1482 0.047 Uiso 0.286(10) calc A 2 R .
C30 C 0.3776(9) 0.0438(9) 0.1098(3) 0.0392(17) Uani 0.714(10) d A 1 . U
H30A H 0.4534 0.0747 0.1116 0.047 Uiso 0.714(10) calc A 1 R .
H30B H 0.3307 0.0807 0.0814 0.047 Uiso 0.714(10) calc A 1 R .


_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 O7 2.156(3) . ?
Re1 C3 1.912(6) . ?
Re1 C1 1.916(6) . ?
Re1 C2 1.928(6) . ?
Re1 N1 2.192(4) . ?
Re1 N3 2.206(4) . ?
Re2 O8 2.160(3) . ?
Re2 N2 2.187(4) . ?
Re2 N4 2.215(4) . ?
Re2 C5 1.917(6) . ?
Re2 C6 1.910(6) . ?
Re2 C4 1.937(6) . ?
O7 C8 1.288(6) . ?
O3 C3 1.154(6) . ?
C1 O1 1.146(7) . ?
C2 O2 1.152(6) . ?
N1 C15 1.436(7) . ?
N1 C7 1.307(6) . ?
C22 C21 1.378(7) . ?
C22 C23 1.396(8) . ?
N3 C21 1.347(7) . ?
N3 C25 1.338(7) . ?
C15 C20 1.386(8) . ?
C15 C16 1.395(7) . ?
O8 C7 1.284(6) . ?
N2 C8 1.306(6) . ?
N2 C9 1.440(7) . ?
O6 C6 1.159(6) . ?
N4 C34 1.351(7) . ?
N4 C35 1.346(7) . ?
O5 C5 1.146(7) . ?
C8 C7 1.510(7) . ?
C20 C19 1.403(8) . ?
C34 C33 1.364(7) . ?
O4 C4 1.147(7) . ?
O12 C26 1.197(8) . ?
C23 C24 1.362(8) . ?
C23 C26 1.502(8) . ?
C36 C32 1.381(8) . ?
C36 C35 1.374(8) . ?
C32 C33 1.389(8) . ?
C32 C31 1.502(8) . ?
C25 C24 1.383(8) . ?
C26 O11 1.321(8) . ?
O10 C31 1.332(8) . ?
O10 C1N 1.58(2) . ?
O10 C30 1.473(9) . ?
O11 C27 1.470(7) . ?
O9 C31 1.197(7) . ?
C9 C10 1.388(8) . ?
C9 C14 1.383(8) . ?
C16 C17 1.386(8) . ?
C10 C11 1.388(8) . ?
C19 C18 1.384(10) . ?
C18 C17 1.377(9) . ?
C11 C12 1.367(9) . ?
C14 C13 1.405(9) . ?
C12 C13 1.372(10) . ?
C27 C28 1.475(9) . ?
C28 C29 1.610(12) . ?
C28 C1L 1.40(2) . ?
C29 C30 1.483(15) . ?
C1L C1N 1.50(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
O7 Re1 N1 75.85(15) . . ?
O7 Re1 N3 81.84(14) . . ?
C3 Re1 O7 93.0(2) . . ?
C3 Re1 C1 89.8(2) . . ?
C3 Re1 C2 89.0(2) . . ?
C3 Re1 N1 95.8(2) . . ?
C3 Re1 N3 174.7(2) . . ?
C1 Re1 O7 173.44(18) . . ?
C1 Re1 C2 86.7(2) . . ?
C1 Re1 N1 98.0(2) . . ?
C1 Re1 N3 95.1(2) . . ?
C2 Re1 O7 99.30(18) . . ?
C2 Re1 N1 173.3(2) . . ?
C2 Re1 N3 93.28(19) . . ?
N1 Re1 N3 81.55(15) . . ?
O8 Re2 N2 75.52(14) . . ?
O8 Re2 N4 84.32(15) . . ?
N2 Re2 N4 81.38(15) . . ?
C5 Re2 O8 174.55(19) . . ?
C5 Re2 N2 100.1(2) . . ?
C5 Re2 N4 91.9(2) . . ?
C5 Re2 C4 89.1(2) . . ?
C6 Re2 O8 98.00(18) . . ?
C6 Re2 N2 172.91(19) . . ?
C6 Re2 N4 95.23(19) . . ?
C6 Re2 C5 86.2(2) . . ?
C6 Re2 C4 89.0(2) . . ?
C4 Re2 O8 94.4(2) . . ?
C4 Re2 N2 94.3(2) . . ?
C4 Re2 N4 175.7(2) . . ?
C8 O7 Re1 115.6(3) . . ?
O3 C3 Re1 179.1(6) . . ?
O1 C1 Re1 177.1(5) . . ?
O2 C2 Re1 179.2(5) . . ?
C15 N1 Re1 124.6(3) . . ?
C7 N1 Re1 115.1(3) . . ?
C7 N1 C15 120.2(4) . . ?
C21 C22 C23 118.8(5) . . ?
C21 N3 Re1 121.1(3) . . ?
C25 N3 Re1 121.4(4) . . ?
C25 N3 C21 117.2(5) . . ?
N3 C21 C22 123.0(5) . . ?
C20 C15 N1 118.8(5) . . ?
C20 C15 C16 119.4(5) . . ?
C16 C15 N1 121.7(5) . . ?
C7 O8 Re2 116.0(3) . . ?
C8 N2 Re2 115.5(3) . . ?
C8 N2 C9 119.4(4) . . ?
C9 N2 Re2 125.0(3) . . ?
C34 N4 Re2 123.6(4) . . ?
C35 N4 Re2 119.9(4) . . ?
C35 N4 C34 116.5(5) . . ?
O7 C8 N2 126.7(5) . . ?
O7 C8 C7 118.0(5) . . ?
N2 C8 C7 115.3(5) . . ?
C15 C20 C19 119.9(6) . . ?
N4 C34 C33 123.7(5) . . ?
N1 C7 C8 115.2(5) . . ?
O8 C7 N1 127.3(5) . . ?
O8 C7 C8 117.4(5) . . ?
O5 C5 Re2 178.6(5) . . ?
O6 C6 Re2 178.9(5) . . ?
C22 C23 C26 118.8(6) . . ?
C24 C23 C22 118.2(5) . . ?
C24 C23 C26 123.0(5) . . ?
O4 C4 Re2 179.1(6) . . ?
C35 C36 C32 119.7(6) . . ?
C36 C32 C33 117.7(5) . . ?
C36 C32 C31 118.5(5) . . ?
C33 C32 C31 123.7(5) . . ?
C34 C33 C32 119.2(5) . . ?
N3 C25 C24 122.9(6) . . ?
C23 C24 C25 119.8(5) . . ?
O12 C26 C23 123.0(6) . . ?
O12 C26 O11 126.4(6) . . ?
O11 C26 C23 110.5(6) . . ?
C31 O10 C1N 100.9(11) . . ?
C31 O10 C30 120.3(6) . . ?
C30 O10 C1N 31.5(9) . . ?
C26 O11 C27 119.3(6) . . ?
C10 C9 N2 121.0(5) . . ?
C14 C9 N2 119.2(6) . . ?
C14 C9 C10 119.6(6) . . ?
C17 C16 C15 120.0(6) . . ?
C11 C10 C9 120.4(6) . . ?
N4 C35 C36 123.0(5) . . ?
C18 C19 C20 120.2(6) . . ?
C17 C18 C19 119.6(6) . . ?
C12 C11 C10 120.0(7) . . ?
O10 C31 C32 110.3(5) . . ?
O9 C31 C32 123.6(6) . . ?
O9 C31 O10 126.1(6) . . ?
C18 C17 C16 120.9(6) . . ?
C9 C14 C13 119.2(7) . . ?
C11 C12 C13 120.3(6) . . ?
C12 C13 C14 120.4(6) . . ?
O11 C27 C28 112.6(6) . . ?
C27 C28 C29 108.7(7) . . ?
C1L C28 C27 141.6(14) . . ?
C1L C28 C29 32.9(11) . . ?
C30 C29 C28 111.8(9) . . ?
C28 C1L C1N 112(2) . . ?
C1L C1N O10 99.3(18) . . ?
O10 C30 C29 106.2(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

