# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_mxm131a

_database_code_depnum_ccdc_archive 'CCDC 1431845'
_audit_update_record             
;
2016-02-18 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;


_audit_creation_date             2016-02-18T11:24:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C20 H17 N6 O3 Re'
_chemical_formula_moiety         'C20 H17 N6 O3 Re'
_chemical_formula_weight         575.59

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5348(5)
_cell_length_b                   8.5333(4)
_cell_length_c                   17.6251(12)
_cell_angle_alpha                76.322(5)
_cell_angle_beta                 79.285(5)
_cell_angle_gamma                69.702(5)
_cell_volume                     1025.99(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7366
_cell_measurement_theta_min      2.374
_cell_measurement_theta_max      31.696

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_F_000             556
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0283
0 -1 1 0.0331
0 0 1 0.0269
0 0 -1 0.0124
-1 0 -1 0.1518
1 0 0 0.1967
2 1 4 0.1582


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.956
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
 CrysAlisPro, Agilent Technologies,
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_T_max  0.818

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      0.0134637
_diffrn_orient_matrix_ub_12      -0.0886084
_diffrn_orient_matrix_ub_13      0.0082398
_diffrn_orient_matrix_ub_21      -0.0626633
_diffrn_orient_matrix_ub_22      0.0092143
_diffrn_orient_matrix_ub_23      0.0351931
_diffrn_orient_matrix_ub_31      -0.0780585
_diffrn_orient_matrix_ub_32      0.0144654
_diffrn_orient_matrix_ub_33      -0.0207666
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_number            13846
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.394
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             5460
_reflns_number_gt                5097
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
The atoms of the mesityl group were modelled as being disordered over two sets
of sites with occupancies constrained to 0.5 after trial refinement with
geometries restrained to ideal values.
Highest peak is 0.86 Angstroms from Re1; deepest hole is 0.83 Angstroms 
from Re1.

;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+0.0147P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5460
_refine_ls_number_parameters     352
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         2.225
_refine_diff_density_min         -1.959
_refine_diff_density_rms         0.152

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Re1 Re 0.59890(2) 0.64178(2) 0.18483(2) 0.02174(6) Uani 1 d . .
C101 C 0.7637(5) 0.4223(5) 0.2247(2) 0.0237(7) Uani 1 d . .
O101 O 0.8675(4) 0.2903(4) 0.24928(17) 0.0322(6) Uani 1 d . .
C102 C 0.4551(5) 0.5374(5) 0.1412(2) 0.0274(8) Uani 1 d . .
O102 O 0.3709(5) 0.4734(4) 0.1182(2) 0.0389(7) Uani 1 d . .
C103 C 0.4349(6) 0.6283(5) 0.2814(2) 0.0294(8) Uani 1 d . .
O103 O 0.3385(5) 0.6168(5) 0.34030(18) 0.0399(8) Uani 1 d . .
N1 N 0.7864(5) 0.8228(4) 0.27756(19) 0.0308(8) Uani 1 d . .
C2 C 0.7722(6) 0.7604(5) 0.2167(2) 0.0256(8) Uani 1 d . .
N3 N 0.9177(4) 0.7869(4) 0.16201(19) 0.0247(6) Uani 1 d . .
C4 C 1.0220(6) 0.8652(5) 0.1893(3) 0.0317(9) Uani 1 d . .
H4 H 1.1293 0.8967 0.162 0.038 Uiso 1 calc . .
C5 C 0.9398(7) 0.8864(6) 0.2614(3) 0.0368(10) Uani 1 d . .
H5 H 0.9785 0.936 0.2957 0.044 Uiso 1 calc . .
C11 C 0.6304(12) 0.8439(15) 0.3444(5) 0.0255(16) Uani 0.5 d A 1
C12 C 0.4663(16) 0.9838(16) 0.3449(7) 0.026(3) Uani 0.5 d A 1
C13 C 0.3361(19) 0.9957(19) 0.4106(7) 0.048(4) Uani 0.5 d A 1
H13 H 0.2259 1.0934 0.409 0.057 Uiso 0.5 calc A 1
C14 C 0.3548(15) 0.8742(14) 0.4793(6) 0.034(2) Uani 0.5 d A 1
C15 C 0.521(2) 0.7336(15) 0.4795(6) 0.035(4) Uani 0.5 d A 1
H15 H 0.541 0.6469 0.525 0.042 Uiso 0.5 calc A 1
C16 C 0.6529(14) 0.7193(12) 0.4159(5) 0.027(2) Uani 0.5 d A 1
C17 C 0.434(6) 1.124(6) 0.274(2) 0.034(5) Uani 0.5 d A 1
H17A H 0.5524 1.152 0.2549 0.052 Uiso 0.5 calc A 1
H17B H 0.3336 1.2248 0.2889 0.052 Uiso 0.5 calc A 1
H17C H 0.3962 1.087 0.2331 0.052 Uiso 0.5 calc A 1
C18 C 0.2039(18) 0.8932(17) 0.5506(6) 0.048(3) Uani 0.5 d A 1
H18A H 0.0955 0.8647 0.5412 0.073 Uiso 0.5 calc A 1
H18B H 0.1609 1.0108 0.5589 0.073 Uiso 0.5 calc A 1
H18C H 0.2586 0.8162 0.5972 0.073 Uiso 0.5 calc A 1
C19 C 0.8276(19) 0.5659(18) 0.4173(6) 0.041(3) Uani 0.5 d A 1
H19A H 0.8324 0.4972 0.4704 0.061 Uiso 0.5 calc A 1
H19B H 0.9412 0.6022 0.402 0.061 Uiso 0.5 calc A 1
H19C H 0.8233 0.4979 0.3804 0.061 Uiso 0.5 calc A 1
C41 C 0.6833(12) 0.8121(15) 0.3523(4) 0.0255(16) Uani 0.5 d A 2
C42 C 0.5221(16) 0.9464(17) 0.3559(7) 0.036(3) Uani 0.5 d A 2
C43 C 0.3985(17) 0.9415(17) 0.4279(6) 0.037(3) Uani 0.5 d A 2
H43 H 0.2836 1.0318 0.435 0.044 Uiso 0.5 calc A 2
C44 C 0.4514(18) 0.8016(16) 0.4864(6) 0.032(3) Uani 0.5 d A 2
C45 C 0.6189(13) 0.6697(14) 0.4782(6) 0.033(3) Uani 0.5 d A 2
H45 H 0.6528 0.5771 0.5207 0.039 Uiso 0.5 calc A 2
C46 C 0.7373(13) 0.6719(12) 0.4084(5) 0.0194(17) Uani 0.5 d A 2
C47 C 0.457(7) 1.100(5) 0.290(2) 0.045(8) Uani 0.5 d A 2
H47A H 0.5681 1.1172 0.2547 0.067 Uiso 0.5 calc A 2
H47B H 0.3893 1.2021 0.3131 0.067 Uiso 0.5 calc A 2
H47C H 0.3714 1.08 0.2606 0.067 Uiso 0.5 calc A 2
C48 C 0.3185(16) 0.7978(18) 0.5634(6) 0.048(3) Uani 0.5 d A 2
H48A H 0.1886 0.8198 0.552 0.072 Uiso 0.5 calc A 2
H48B H 0.3199 0.8854 0.5903 0.072 Uiso 0.5 calc A 2
H48C H 0.3617 0.6858 0.5971 0.072 Uiso 0.5 calc A 2
C49 C 0.9202(14) 0.5311(13) 0.3980(5) 0.0269(18) Uani 0.5 d A 2
H49A H 0.9363 0.446 0.4467 0.04 Uiso 0.5 calc A 2
H49B H 1.0268 0.5772 0.3857 0.04 Uiso 0.5 calc A 2
H49C H 0.9174 0.4778 0.3549 0.04 Uiso 0.5 calc A 2
N21 N 0.7959(4) 0.6877(4) 0.07935(18) 0.0205(6) Uani 1 d . .
C22 C 0.9299(5) 0.7534(5) 0.0864(2) 0.0246(7) Uani 1 d . .
C23 C 1.0628(5) 0.7882(5) 0.0255(2) 0.0272(8) Uani 1 d . .
H23 H 1.1601 0.8273 0.0338 0.033 Uiso 1 calc . .
C24 C 1.0502(5) 0.7645(5) -0.0478(2) 0.0290(8) Uani 1 d . .
H24 H 1.1394 0.7877 -0.0911 0.035 Uiso 1 calc . .
C25 C 0.9061(5) 0.7064(5) -0.0581(2) 0.0279(8) Uani 1 d . .
H25 H 0.8919 0.6944 -0.1086 0.033 Uiso 1 calc . .
C26 C 0.7848(5) 0.6670(5) 0.0069(2) 0.0237(7) Uani 1 d . .
H26 H 0.6895 0.6234 0.0004 0.028 Uiso 1 calc . .
N31 N 0.4258(5) 0.8992(5) 0.1339(2) 0.0291(7) Uani 1 d . .
N32 N 0.5058(5) 1.0012(4) 0.1002(2) 0.0293(7) Uani 1 d . .
N33 N 0.5782(5) 1.1018(5) 0.0685(2) 0.0374(8) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C101 1.906(4) . ?
Re1 C103 1.913(4) . ?
Re1 C102 1.965(4) . ?
Re1 C2 2.123(4) . ?
Re1 N21 2.201(3) . ?
Re1 N31 2.202(4) . ?
C101 O101 1.163(5) . ?
C102 O102 1.143(5) . ?
C103 O103 1.156(5) . ?
N1 C2 1.340(5) . ?
N1 C5 1.397(5) . ?
N1 C41 1.400(7) . ?
N1 C11 1.497(7) . ?
C2 N3 1.364(5) . ?
N3 C4 1.397(5) . ?
N3 C22 1.407(5) . ?
C4 C5 1.329(6) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C11 C12 1.390(11) . ?
C11 C16 1.438(12) . ?
C12 C13 1.369(13) . ?
C12 C17 1.50(3) . ?
C13 C14 1.389(11) . ?
C13 H13 0.95 . ?
C14 C15 1.401(12) . ?
C14 C18 1.527(13) . ?
C15 C16 1.351(12) . ?
C15 H15 0.95 . ?
C16 C19 1.499(15) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C41 C46 1.351(12) . ?
C41 C42 1.354(12) . ?
C42 C43 1.429(12) . ?
C42 C47 1.53(3) . ?
C43 C44 1.374(13) . ?
C43 H43 0.95 . ?
C44 C45 1.380(12) . ?
C44 C48 1.530(13) . ?
C45 C46 1.379(11) . ?
C45 H45 0.95 . ?
C46 C49 1.496(12) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
N21 C22 1.350(4) . ?
N21 C26 1.352(5) . ?
C22 C23 1.378(5) . ?
C23 C24 1.378(6) . ?
C23 H23 0.95 . ?
C24 C25 1.396(6) . ?
C24 H24 0.95 . ?
C25 C26 1.379(5) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
N31 N32 1.208(5) . ?
N32 N33 1.154(5) . ?

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
C101 Re1 C103 88.60(17) . . ?
C101 Re1 C102 90.36(16) . . ?
C103 Re1 C102 89.18(17) . . ?
C101 Re1 C2 91.02(15) . . ?
C103 Re1 C2 98.24(16) . . ?
C102 Re1 C2 172.49(15) . . ?
C101 Re1 N21 94.66(13) . . ?
C103 Re1 N21 171.47(14) . . ?
C102 Re1 N21 98.67(14) . . ?
C2 Re1 N21 73.86(13) . . ?
C101 Re1 N31 176.06(13) . . ?
C103 Re1 N31 94.86(16) . . ?
C102 Re1 N31 91.58(15) . . ?
C2 Re1 N31 86.62(14) . . ?
N21 Re1 N31 81.66(12) . . ?
O101 C101 Re1 178.3(3) . . ?
O102 C102 Re1 177.8(4) . . ?
O103 C103 Re1 178.5(4) . . ?
C2 N1 C5 110.9(4) . . ?
C2 N1 C41 127.7(6) . . ?
C5 N1 C41 121.0(6) . . ?
C2 N1 C11 120.1(6) . . ?
C5 N1 C11 128.2(6) . . ?
N1 C2 N3 104.3(3) . . ?
N1 C2 Re1 139.4(3) . . ?
N3 C2 Re1 116.3(3) . . ?
C2 N3 C4 111.4(3) . . ?
C2 N3 C22 118.9(3) . . ?
C4 N3 C22 129.3(3) . . ?
C5 C4 N3 105.7(4) . . ?
C5 C4 H4 127.2 . . ?
N3 C4 H4 127.2 . . ?
C4 C5 N1 107.8(3) . . ?
C4 C5 H5 126.1 . . ?
N1 C5 H5 126.1 . . ?
C12 C11 C16 116.0(7) . . ?
C12 C11 N1 124.4(8) . . ?
C16 C11 N1 119.4(8) . . ?
C13 C12 C11 120.1(10) . . ?
C13 C12 C17 120(2) . . ?
C11 C12 C17 120(2) . . ?
C12 C13 C14 124.2(10) . . ?
C12 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C13 C14 C15 116.0(9) . . ?
C13 C14 C18 122.0(10) . . ?
C15 C14 C18 122.0(10) . . ?
C16 C15 C14 121.2(9) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 122.5(8) . . ?
C15 C16 C19 120.0(9) . . ?
C11 C16 C19 117.5(8) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C46 C41 C42 127.2(8) . . ?
C46 C41 N1 120.7(8) . . ?
C42 C41 N1 111.7(8) . . ?
C41 C42 C43 116.3(9) . . ?
C41 C42 C47 126.7(19) . . ?
C43 C42 C47 117.0(19) . . ?
C44 C43 C42 117.8(9) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C43 C44 C45 122.4(10) . . ?
C43 C44 C48 117.4(11) . . ?
C45 C44 C48 120.2(11) . . ?
C46 C45 C44 120.2(10) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C41 C46 C45 116.1(8) . . ?
C41 C46 C49 122.5(7) . . ?
C45 C46 C49 121.3(8) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C22 N21 C26 117.3(3) . . ?
C22 N21 Re1 117.3(3) . . ?
C26 N21 Re1 125.2(2) . . ?
N21 C22 C23 123.6(4) . . ?
N21 C22 N3 113.2(3) . . ?
C23 C22 N3 123.2(3) . . ?
C22 C23 C24 118.0(4) . . ?
C22 C23 H23 121 . . ?
C24 C23 H23 121 . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 118.4(4) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
N21 C26 C25 122.7(3) . . ?
N21 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
N32 N31 Re1 118.6(3) . . ?
N33 N32 N31 178.3(4) . . ?

####################################################################### 
# 
# 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_mxm136


_database_code_depnum_ccdc_archive 'CCDC 1431846'
_audit_update_record             
;
2016-02-18 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_vrf_PLAT605_mxm136              
;
PROBLEM: ALERTS Related to the use of SQUEEZE Suppressed         
RESPONSE: The program Squeeze was used to effectively remove any residual 
electron density due to unmodelled solvent.

;


_audit_creation_date             2014-12-22T12:30:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C19.69 H17.37 Cl1.37 N7 O3 Re'
_chemical_formula_moiety         'C19 H16 N7 O3 Re, 0.687(C H2 Cl2)'
_chemical_formula_weight         634.82

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7716(2)
_cell_length_b                   11.1256(3)
_cell_length_c                   15.1208(3)
_cell_angle_alpha                81.412(2)
_cell_angle_beta                 77.239(2)
_cell_angle_gamma                75.665(2)
_cell_volume                     1229.20(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17606
_cell_measurement_theta_min      2.343
_cell_measurement_theta_max      36.809

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             614
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1047
0 0 1 0.0903
1 1 0 0.1822
-1 -1 0 0.1842
0 1 0 0.0507
0 -1 0 0.037


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.125
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
    CrysAlisPro, Agilent Technologies,
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_T_max  0.655

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      -0.0161207
_diffrn_orient_matrix_ub_12      0.0085101
_diffrn_orient_matrix_ub_13      0.0469285
_diffrn_orient_matrix_ub_21      0.0404134
_diffrn_orient_matrix_ub_22      -0.0637935
_diffrn_orient_matrix_ub_23      0.0098003
_diffrn_orient_matrix_ub_31      0.0855587
_diffrn_orient_matrix_ub_32      0.0152248
_diffrn_orient_matrix_ub_33      -0.0061983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_number            24551
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.462
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             5344
_reflns_number_gt                5197
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX (Farrugia, L. J. 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
_refine_special_details          
;
The solvent was modelled as dichloromethane disordered over two sets of sites 
with occupancies refined to 0.408(8) and 0.279(7). Geometries were restrained
to ideal values.
The highest peak is 0.78 Angstroms from Re1; the deepest hole is 0.69 
Angstroms from Cl22

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+5.6345P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5344
_refine_ls_number_parameters     316
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.35
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.178

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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'

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
Re1 Re 0.64920(2) 0.55343(2) 0.67431(2) 0.02059(8) Uani 1 d . .
C101 C 0.4538(7) 0.5328(5) 0.6189(3) 0.0248(10) Uani 1 d . .
O101 O 0.3457(6) 0.5158(5) 0.5849(3) 0.0384(10) Uani 1 d . .
C102 C 0.5968(7) 0.4239(5) 0.7695(3) 0.0261(10) Uani 1 d . .
O102 O 0.5632(6) 0.3504(4) 0.8264(3) 0.0367(9) Uani 1 d . .
C103 C 0.8155(7) 0.4317(5) 0.6002(3) 0.0263(10) Uani 1 d . .
O103 O 0.9156(6) 0.3620(4) 0.5549(3) 0.0393(10) Uani 1 d . .
N1 N 0.9619(6) 0.5583(4) 0.7863(3) 0.0233(8) Uani 1 d . .
C2 C 0.8617(6) 0.5973(5) 0.7212(3) 0.0218(9) Uani 1 d . .
N3 N 0.9238(6) 0.6983(4) 0.6748(3) 0.0231(8) Uani 1 d . .
C4 C 1.0602(7) 0.7219(5) 0.7118(4) 0.0297(11) Uani 1 d . .
H4 H 1.1237 0.7868 0.6915 0.036 Uiso 1 calc . .
C5 C 1.0828(7) 0.6347(6) 0.7814(4) 0.0304(11) Uani 1 d . .
H5 H 1.1661 0.626 0.8207 0.036 Uiso 1 calc . .
C11 C 0.9340(7) 0.4573(5) 0.8554(3) 0.0249(10) Uani 1 d . .
C12 C 0.8110(7) 0.4860(5) 0.9361(3) 0.0270(10) Uani 1 d . .
C13 C 0.7767(7) 0.3874(6) 0.9998(3) 0.0297(11) Uani 1 d . .
H13 H 0.6917 0.4042 1.0546 0.036 Uiso 1 calc . .
C14 C 0.8622(9) 0.2654(6) 0.9859(4) 0.0358(12) Uani 1 d . .
C15 C 0.9872(8) 0.2411(6) 0.9052(4) 0.0368(13) Uani 1 d . .
H15 H 1.0479 0.1574 0.8956 0.044 Uiso 1 calc . .
C16 C 1.0248(7) 0.3362(5) 0.8386(4) 0.0305(11) Uani 1 d . .
C17 C 0.7176(8) 0.6191(6) 0.9523(4) 0.0314(11) Uani 1 d . .
H17A H 0.7593 0.6751 0.8999 0.047 Uiso 1 calc . .
H17B H 0.5864 0.6289 0.9601 0.047 Uiso 1 calc . .
H17C H 0.7463 0.6397 1.0073 0.047 Uiso 1 calc . .
C18 C 0.8228(11) 0.1592(7) 1.0566(5) 0.0514(18) Uani 1 d . .
H18A H 0.8956 0.08 1.0351 0.077 Uiso 1 calc . .
H18B H 0.8533 0.1703 1.1139 0.077 Uiso 1 calc . .
H18C H 0.6941 0.1586 1.0665 0.077 Uiso 1 calc . .
C19 C 1.1583(8) 0.3061(6) 0.7510(4) 0.0370(13) Uani 1 d . .
H19A H 1.1688 0.3835 0.7118 0.055 Uiso 1 calc . .
H19B H 1.2769 0.2634 0.7651 0.055 Uiso 1 calc . .
H19C H 1.1155 0.2518 0.7193 0.055 Uiso 1 calc . .
N21 N 0.7213(6) 0.7124(4) 0.5816(3) 0.0232(8) Uani 1 d . .
C22 C 0.8490(7) 0.7620(5) 0.6005(3) 0.0242(10) Uani 1 d . .
N23 N 0.9076(6) 0.8600(4) 0.5580(3) 0.0285(9) Uani 1 d . .
C24 C 0.8315(8) 0.9162(5) 0.4867(4) 0.0332(12) Uani 1 d . .
H24 H 0.869 0.9878 0.4535 0.04 Uiso 1 calc . .
C25 C 0.7004(8) 0.8735(5) 0.4600(4) 0.0329(12) Uani 1 d . .
H25 H 0.6483 0.9138 0.4091 0.039 Uiso 1 calc . .
C26 C 0.6481(7) 0.7705(5) 0.5097(3) 0.0279(11) Uani 1 d . .
H26 H 0.5577 0.7395 0.4929 0.034 Uiso 1 calc . .
N11 N 0.4750(6) 0.6998(4) 0.7572(3) 0.0261(9) Uani 1 d . .
N12 N 0.4223(6) 0.8044(4) 0.7286(3) 0.0277(9) Uani 1 d . .
N13 N 0.3615(9) 0.9068(5) 0.7030(4) 0.0487(14) Uani 1 d . .
Cl11 Cl 0.6784(15) 1.1384(10) 0.6694(6) 0.064(2) Uani 0.408(8) d A 1
Cl12 Cl 0.7437(11) 0.9436(6) 0.8188(6) 0.102(3) Uani 0.408(8) d A 1
C10 C 0.601(2) 1.0724(13) 0.7803(10) 0.051(4) Uani 0.408(8) d A 1
H10A H 0.5782 1.1364 0.8231 0.061 Uiso 0.408(8) calc A 1
H10B H 0.4847 1.0509 0.7816 0.061 Uiso 0.408(8) calc A 1
Cl21 Cl 0.9083(16) 1.0462(11) 0.7541(8) 0.103(5) Uani 0.279(7) d B 2
Cl22 Cl 0.675(2) 1.1624(16) 0.6345(9) 0.064(2) Uani 0.279(7) d B 2
C20 C 0.693(3) 1.076(3) 0.7391(16) 0.054(7) Uiso 0.279(7) d B 2
H20A H 0.6115 1.1228 0.7887 0.064 Uiso 0.279(7) calc B 2
H20B H 0.6556 0.9964 0.7409 0.064 Uiso 0.279(7) calc B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C103 1.926(5) . ?
Re1 C102 1.930(5) . ?
Re1 C101 1.963(5) . ?
Re1 C2 2.118(5) . ?
Re1 N21 2.194(4) . ?
Re1 N11 2.196(4) . ?
C101 O101 1.141(7) . ?
C102 O102 1.129(7) . ?
C103 O103 1.139(7) . ?
N1 C2 1.344(6) . ?
N1 C5 1.400(7) . ?
N1 C11 1.439(7) . ?
C2 N3 1.368(7) . ?
N3 C4 1.396(7) . ?
N3 C22 1.396(6) . ?
C4 C5 1.331(8) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C11 C16 1.389(8) . ?
C11 C12 1.399(7) . ?
C12 C13 1.385(8) . ?
C12 C17 1.509(8) . ?
C13 C14 1.380(8) . ?
C13 H13 0.95 . ?
C14 C15 1.397(8) . ?
C14 C18 1.512(9) . ?
C15 C16 1.386(8) . ?
C15 H15 0.95 . ?
C16 C19 1.516(8) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
N21 C26 1.342(6) . ?
N21 C22 1.347(7) . ?
C22 N23 1.311(7) . ?
N23 C24 1.342(7) . ?
C24 C25 1.381(9) . ?
C24 H24 0.95 . ?
C25 C26 1.371(8) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
N11 N12 1.184(7) . ?
N12 N13 1.163(7) . ?
Cl11 C10 1.765(14) . ?
Cl12 C10 1.692(14) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
Cl21 C20 1.685(17) . ?
Cl22 C20 1.738(17) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?

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
C103 Re1 C102 90.8(2) . . ?
C103 Re1 C101 89.0(2) . . ?
C102 Re1 C101 89.5(2) . . ?
C103 Re1 C2 92.1(2) . . ?
C102 Re1 C2 98.2(2) . . ?
C101 Re1 C2 172.2(2) . . ?
C103 Re1 N21 93.72(19) . . ?
C102 Re1 N21 171.49(18) . . ?
C101 Re1 N21 97.80(19) . . ?
C2 Re1 N21 74.44(18) . . ?
C103 Re1 N11 175.88(19) . . ?
C102 Re1 N11 91.8(2) . . ?
C101 Re1 N11 94.24(19) . . ?
C2 Re1 N11 84.37(18) . . ?
N21 Re1 N11 83.30(16) . . ?
O101 C101 Re1 176.7(5) . . ?
O102 C102 Re1 178.2(5) . . ?
O103 C103 Re1 178.3(5) . . ?
C2 N1 C5 111.0(4) . . ?
C2 N1 C11 123.0(4) . . ?
C5 N1 C11 125.8(4) . . ?
N1 C2 N3 103.9(4) . . ?
N1 C2 Re1 140.4(4) . . ?
N3 C2 Re1 115.7(3) . . ?
C2 N3 C4 111.6(4) . . ?
C2 N3 C22 119.2(4) . . ?
C4 N3 C22 129.1(4) . . ?
C5 C4 N3 105.8(5) . . ?
C5 C4 H4 127.1 . . ?
N3 C4 H4 127.1 . . ?
C4 C5 N1 107.7(5) . . ?
C4 C5 H5 126.2 . . ?
N1 C5 H5 126.2 . . ?
C16 C11 C12 122.8(5) . . ?
C16 C11 N1 119.3(5) . . ?
C12 C11 N1 117.8(5) . . ?
C13 C12 C11 117.3(5) . . ?
C13 C12 C17 121.5(5) . . ?
C11 C12 C17 121.2(5) . . ?
C14 C13 C12 122.0(5) . . ?
C14 C13 H13 119 . . ?
C12 C13 H13 119 . . ?
C13 C14 C15 118.8(5) . . ?
C13 C14 C18 121.0(6) . . ?
C15 C14 C18 120.2(6) . . ?
C16 C15 C14 121.6(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C11 117.4(5) . . ?
C15 C16 C19 120.1(5) . . ?
C11 C16 C19 122.4(5) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 N21 C22 115.4(5) . . ?
C26 N21 Re1 127.9(4) . . ?
C22 N21 Re1 116.7(3) . . ?
N23 C22 N21 127.8(5) . . ?
N23 C22 N3 118.4(5) . . ?
N21 C22 N3 113.8(4) . . ?
C22 N23 C24 115.4(5) . . ?
N23 C24 C25 122.2(5) . . ?
N23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 117.5(5) . . ?
C26 C25 H25 121.2 . . ?
C24 C25 H25 121.2 . . ?
N21 C26 C25 121.7(5) . . ?
N21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
N12 N11 Re1 124.7(4) . . ?
N13 N12 N11 176.4(6) . . ?
Cl12 C10 Cl11 115.5(10) . . ?
Cl12 C10 H10A 108.4 . . ?
Cl11 C10 H10A 108.4 . . ?
Cl12 C10 H10B 108.4 . . ?
Cl11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
Cl21 C20 Cl22 109.6(14) . . ?
Cl21 C20 H20A 109.8 . . ?
Cl22 C20 H20A 109.8 . . ?
Cl21 C20 H20B 109.8 . . ?
Cl22 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 1.000 41.7 18.8


####################################################################### 
# 
# 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_mxm132a
_database_code_depnum_ccdc_archive 'CCDC 1431847'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_date             2014-11-19T08:29:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C26 H23 N6 O7 Re'
_chemical_formula_moiety         'C26 H23 N6 O7 Re'
_chemical_formula_weight         717.7

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3508(2)
_cell_length_b                   14.0357(2)
_cell_length_c                   16.9573(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.980(2)
_cell_angle_gamma                90
_cell_volume                     2597.18(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17671
_cell_measurement_theta_min      2.354
_cell_measurement_theta_max      31.748

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       rod
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_F_000             1408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0279
0 1 0 0.0294
2 0 1 0.0317
-2 0 -1 0.0063
-1 0 3 0.0984
1 0 -3 0.1135


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.737
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
    CrysAlisPro, Agilent Technologies,
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)


;
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_T_max  0.84

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      0.0334313
_diffrn_orient_matrix_ub_12      -0.0428614
_diffrn_orient_matrix_ub_13      0.0114114
_diffrn_orient_matrix_ub_21      0.0556702
_diffrn_orient_matrix_ub_22      0.0260375
_diffrn_orient_matrix_ub_23      0.0093709
_diffrn_orient_matrix_ub_31      -0.0030394
_diffrn_orient_matrix_ub_32      0.00598
_diffrn_orient_matrix_ub_33      0.0409469
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_number            53533
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.422
_diffrn_reflns_theta_max         32.194
_diffrn_reflns_theta_full        30
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.951
_reflns_number_total             8703
_reflns_number_gt                7143
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Three reflections considered to be behind the beamstop were omitted from the
refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+3.0312P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8703
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.061
_refine_ls_wR_factor_gt          0.0572
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.143

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Re1 Re 0.50284(2) 0.62368(2) 0.26281(2) 0.01468(3) Uani 1 d . .
C101 C 0.3435(3) 0.6431(2) 0.27899(18) 0.0201(6) Uani 1 d . .
O101 O 0.2497(2) 0.65536(17) 0.29141(14) 0.0278(5) Uani 1 d . .
C102 C 0.5516(3) 0.7503(2) 0.30717(17) 0.0189(6) Uani 1 d . .
O102 O 0.5794(2) 0.82588(16) 0.33188(14) 0.0258(5) Uani 1 d . .
C103 C 0.5563(3) 0.5691(2) 0.37130(19) 0.0216(6) Uani 1 d . .
O103 O 0.5878(2) 0.53669(18) 0.43584(14) 0.0309(6) Uani 1 d . .
N1 N 0.4501(2) 0.40228(18) 0.20397(15) 0.0180(5) Uani 1 d . .
C2 C 0.4529(3) 0.4967(2) 0.19344(17) 0.0161(5) Uani 1 d . .
N3 N 0.4125(2) 0.50817(18) 0.10952(14) 0.0175(5) Uani 1 d . .
C4 C 0.3849(3) 0.4211(2) 0.0696(2) 0.0235(6) Uani 1 d . .
H4 H 0.3552 0.4108 0.0121 0.028 Uiso 1 calc . .
C5 C 0.4088(3) 0.3545(2) 0.12884(19) 0.0244(7) Uani 1 d . .
H5 H 0.3994 0.2876 0.1212 0.029 Uiso 1 calc . .
C11 C 0.4813(3) 0.3555(2) 0.28324(18) 0.0185(6) Uani 1 d . .
C12 C 0.6003(3) 0.3225(2) 0.31597(18) 0.0177(6) Uani 1 d . .
C13 C 0.6268(3) 0.2792(2) 0.39227(18) 0.0214(6) Uani 1 d . .
H13 H 0.7066 0.2542 0.4154 0.026 Uiso 1 calc . .
C14 C 0.5398(3) 0.2712(2) 0.43606(19) 0.0254(7) Uani 1 d . .
C15 C 0.4228(3) 0.3051(2) 0.4003(2) 0.0292(8) Uani 1 d . .
H15 H 0.3627 0.2996 0.4296 0.035 Uiso 1 calc . .
C16 C 0.3905(3) 0.3466(2) 0.3235(2) 0.0253(7) Uani 1 d . .
C17 C 0.6980(3) 0.3330(2) 0.27150(19) 0.0237(6) Uani 1 d . .
H17A H 0.7786 0.3201 0.3096 0.035 Uiso 1 calc . .
H17B H 0.6965 0.398 0.2502 0.035 Uiso 1 calc . .
H17C H 0.6824 0.2876 0.2259 0.035 Uiso 1 calc . .
C18 C 0.5739(4) 0.2292(3) 0.5212(2) 0.0347(8) Uani 1 d . .
H18A H 0.6088 0.2791 0.5613 0.052 Uiso 1 calc . .
H18B H 0.6344 0.1785 0.5248 0.052 Uiso 1 calc . .
H18C H 0.5005 0.2028 0.5329 0.052 Uiso 1 calc . .
C19 C 0.2626(3) 0.3824(3) 0.2852(3) 0.0377(9) Uani 1 d . .
H19A H 0.2089 0.3618 0.3183 0.057 Uiso 1 calc . .
H19B H 0.2323 0.3566 0.2296 0.057 Uiso 1 calc . .
H19C H 0.2634 0.4522 0.2827 0.057 Uiso 1 calc . .
N21 N 0.4471(2) 0.66838(17) 0.13366(14) 0.0160(5) Uani 1 d . .
C22 C 0.4062(3) 0.6004(2) 0.07661(18) 0.0175(6) Uani 1 d . .
C23 C 0.3594(3) 0.6195(2) -0.00648(18) 0.0232(6) Uani 1 d . .
H23 H 0.3306 0.5698 -0.045 0.028 Uiso 1 calc . .
C24 C 0.3565(3) 0.7137(2) -0.03106(19) 0.0262(7) Uani 1 d . .
H24 H 0.324 0.7298 -0.0873 0.031 Uiso 1 calc . .
C25 C 0.4007(3) 0.7843(2) 0.02617(19) 0.0245(7) Uani 1 d . .
H25 H 0.4004 0.8491 0.0099 0.029 Uiso 1 calc . .
C26 C 0.4454(3) 0.7588(2) 0.10734(18) 0.0197(6) Uani 1 d . .
H26 H 0.4764 0.8074 0.1466 0.024 Uiso 1 calc . .
N41 N 0.7824(2) 0.59496(18) 0.31509(15) 0.0173(5) Uani 1 d . .
N42 N 0.6848(2) 0.59941(17) 0.24846(14) 0.0159(5) Uani 1 d . .
N43 N 0.7140(2) 0.58105(18) 0.17865(14) 0.0169(5) Uani 1 d . .
C44 C 0.8352(3) 0.5627(2) 0.20128(17) 0.0160(5) Uani 1 d . .
C45 C 0.8773(3) 0.5714(2) 0.28645(17) 0.0158(5) Uani 1 d . .
C46 C 0.9009(3) 0.5448(2) 0.13892(18) 0.0174(6) Uani 1 d . .
O46 O 0.8519(2) 0.53071(16) 0.06703(12) 0.0220(5) Uani 1 d . .
O47 O 1.02235(19) 0.54789(16) 0.17193(12) 0.0206(4) Uani 1 d . .
C47 C 1.0947(3) 0.5320(3) 0.1151(2) 0.0259(7) Uani 1 d . .
H47A H 1.0747 0.4694 0.0892 0.039 Uiso 1 calc . .
H47B H 1.182 0.534 0.1447 0.039 Uiso 1 calc . .
H47C H 1.0766 0.5817 0.0729 0.039 Uiso 1 calc . .
C48 C 0.9962(3) 0.5460(2) 0.34475(18) 0.0214(6) Uani 1 d . .
O48 O 1.0460(2) 0.47046(18) 0.34567(15) 0.0323(6) Uani 1 d . .
O49 O 1.0382(2) 0.61489(18) 0.39944(14) 0.0313(5) Uani 1 d . .
C49 C 1.1486(4) 0.5881(3) 0.4634(2) 0.0429(10) Uani 1 d . .
H49A H 1.1303 0.5338 0.4944 0.064 Uiso 1 calc . .
H49B H 1.1758 0.6421 0.5006 0.064 Uiso 1 calc . .
H49C H 1.2134 0.5706 0.4381 0.064 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C101 1.922(3) . ?
Re1 C103 1.930(3) . ?
Re1 C102 1.949(3) . ?
Re1 C2 2.125(3) . ?
Re1 N42 2.172(2) . ?
Re1 N21 2.197(2) . ?
C101 O101 1.154(4) . ?
C102 O102 1.153(4) . ?
C103 O103 1.147(4) . ?
N1 C2 1.339(4) . ?
N1 C5 1.401(4) . ?
N1 C11 1.449(4) . ?
C2 N3 1.379(4) . ?
N3 C4 1.391(4) . ?
N3 C22 1.404(4) . ?
C4 C5 1.345(5) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C11 C16 1.390(4) . ?
C11 C12 1.391(4) . ?
C12 C13 1.386(4) . ?
C12 C17 1.510(4) . ?
C13 C14 1.394(4) . ?
C13 H13 0.95 . ?
C14 C15 1.383(5) . ?
C14 C18 1.508(4) . ?
C15 C16 1.382(5) . ?
C15 H15 0.95 . ?
C16 C19 1.504(5) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
N21 C26 1.343(4) . ?
N21 C22 1.347(4) . ?
C22 C23 1.388(4) . ?
C23 C24 1.384(5) . ?
C23 H23 0.95 . ?
C24 C25 1.381(5) . ?
C24 H24 0.95 . ?
C25 C26 1.377(4) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
N41 C45 1.339(4) . ?
N41 N42 1.349(3) . ?
N42 N43 1.339(3) . ?
N43 C44 1.347(4) . ?
C44 C45 1.396(4) . ?
C44 C46 1.474(4) . ?
C45 C48 1.480(4) . ?
C46 O46 1.209(3) . ?
C46 O47 1.338(3) . ?
O47 C47 1.446(3) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 O48 1.199(4) . ?
C48 O49 1.334(4) . ?
O49 C49 1.462(4) . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?

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
C101 Re1 C103 88.94(13) . . ?
C101 Re1 C102 89.65(12) . . ?
C103 Re1 C102 90.74(13) . . ?
C101 Re1 C2 94.58(11) . . ?
C103 Re1 C2 99.24(12) . . ?
C102 Re1 C2 169.22(11) . . ?
C101 Re1 N42 178.10(11) . . ?
C103 Re1 N42 89.17(11) . . ?
C102 Re1 N42 90.49(11) . . ?
C2 Re1 N42 85.61(10) . . ?
C101 Re1 N21 94.46(11) . . ?
C103 Re1 N21 172.82(11) . . ?
C102 Re1 N21 95.60(10) . . ?
C2 Re1 N21 74.22(10) . . ?
N42 Re1 N21 87.41(9) . . ?
O101 C101 Re1 177.7(3) . . ?
O102 C102 Re1 178.6(3) . . ?
O103 C103 Re1 179.8(3) . . ?
C2 N1 C5 111.5(3) . . ?
C2 N1 C11 124.3(3) . . ?
C5 N1 C11 124.2(3) . . ?
N1 C2 N3 103.9(2) . . ?
N1 C2 Re1 140.3(2) . . ?
N3 C2 Re1 115.8(2) . . ?
C2 N3 C4 111.5(2) . . ?
C2 N3 C22 119.0(2) . . ?
C4 N3 C22 129.6(2) . . ?
C5 C4 N3 106.0(3) . . ?
C5 C4 H4 127 . . ?
N3 C4 H4 127 . . ?
C4 C5 N1 107.1(3) . . ?
C4 C5 H5 126.4 . . ?
N1 C5 H5 126.4 . . ?
C16 C11 C12 123.0(3) . . ?
C16 C11 N1 118.1(3) . . ?
C12 C11 N1 118.9(3) . . ?
C13 C12 C11 117.2(3) . . ?
C13 C12 C17 120.5(3) . . ?
C11 C12 C17 122.3(3) . . ?
C12 C13 C14 121.9(3) . . ?
C12 C13 H13 119 . . ?
C14 C13 H13 119 . . ?
C15 C14 C13 118.3(3) . . ?
C15 C14 C18 121.1(3) . . ?
C13 C14 C18 120.6(3) . . ?
C16 C15 C14 122.1(3) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C11 117.4(3) . . ?
C15 C16 C19 121.5(3) . . ?
C11 C16 C19 121.1(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 N21 C22 117.4(3) . . ?
C26 N21 Re1 125.1(2) . . ?
C22 N21 Re1 117.49(19) . . ?
N21 C22 C23 123.6(3) . . ?
N21 C22 N3 113.4(2) . . ?
C23 C22 N3 123.0(3) . . ?
C24 C23 C22 117.4(3) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120 . . ?
C23 C24 H24 120 . . ?
C26 C25 C24 118.6(3) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
N21 C26 C25 123.0(3) . . ?
N21 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C45 N41 N42 105.4(2) . . ?
N43 N42 N41 112.7(2) . . ?
N43 N42 Re1 127.13(18) . . ?
N41 N42 Re1 120.05(18) . . ?
N42 N43 C44 105.5(2) . . ?
N43 C44 C45 108.1(2) . . ?
N43 C44 C46 120.5(2) . . ?
C45 C44 C46 131.3(3) . . ?
N41 C45 C44 108.4(2) . . ?
N41 C45 C48 119.6(2) . . ?
C44 C45 C48 131.3(3) . . ?
O46 C46 O47 124.2(3) . . ?
O46 C46 C44 124.6(3) . . ?
O47 C46 C44 111.2(2) . . ?
C46 O47 C47 115.2(2) . . ?
O47 C47 H47A 109.5 . . ?
O47 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O47 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O48 C48 O49 123.7(3) . . ?
O48 C48 C45 124.2(3) . . ?
O49 C48 C45 112.0(3) . . ?
C48 O49 C49 113.5(3) . . ?
O49 C49 H49A 109.5 . . ?
O49 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O49 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

####################################################################### 
# 
# 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_mxm137
_database_code_depnum_ccdc_archive 'CCDC 1431848'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_date             2014-12-03T12:04:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C25 H22 N7 O7 Re'
_chemical_formula_moiety         'C25 H22 N7 O7 Re'
_chemical_formula_weight         718.69

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6216(2)
_cell_length_b                   11.42870(10)
_cell_length_c                   21.8647(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.1090(10)
_cell_angle_gamma                90
_cell_volume                     2643.64(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22316
_cell_measurement_theta_min      2.085
_cell_measurement_theta_max      34.001

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.035
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_F_000             1408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1097
0 0 -1 0.1343
0 -2 -5 0.1045
1 0 0 0.0112
-1 0 0 0.022
0 5 -3 0.1702
0 -1 0 0.1941


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.655
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
      CrysAlisPro, Agilent Technologies,
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)


;
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_T_max  0.855

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      0.0619273
_diffrn_orient_matrix_ub_12      -0.0050502
_diffrn_orient_matrix_ub_13      0.0148165
_diffrn_orient_matrix_ub_21      0.0198319
_diffrn_orient_matrix_ub_22      -0.029079
_diffrn_orient_matrix_ub_23      -0.0261443
_diffrn_orient_matrix_ub_31      0.0162753
_diffrn_orient_matrix_ub_32      0.0546163
_diffrn_orient_matrix_ub_33      -0.0125534
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_number            73048
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.584
_diffrn_reflns_theta_max         34.412
_diffrn_reflns_theta_full        34
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.969
_reflns_number_total             10783
_reflns_number_gt                9316
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#


_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+2.9275P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10783
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0607
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.137

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Re1 Re 0.31299(2) 0.15153(2) 0.57664(2) 0.01378(3) Uani 1 d . .
C101 C 0.4143(3) 0.0158(2) 0.56434(11) 0.0231(5) Uani 1 d . .
O101 O 0.4751(2) -0.06636(17) 0.55934(10) 0.0374(5) Uani 1 d . .
C102 C 0.1602(2) 0.0563(2) 0.57181(10) 0.0203(4) Uani 1 d . .
O102 O 0.06929(19) 0.00079(17) 0.56820(9) 0.0298(4) Uani 1 d . .
C103 C 0.3388(2) 0.12696(19) 0.66401(11) 0.0175(4) Uani 1 d . .
O103 O 0.35462(18) 0.11528(16) 0.71612(8) 0.0239(3) Uani 1 d . .
N1 N 0.56941(18) 0.31019(17) 0.60128(9) 0.0163(3) Uani 1 d . .
C2 C 0.4685(2) 0.26682(18) 0.56801(10) 0.0156(4) Uani 1 d . .
N3 N 0.47680(18) 0.31188(16) 0.51038(8) 0.0155(3) Uani 1 d . .
C4 C 0.5837(2) 0.3821(2) 0.50826(11) 0.0189(4) Uani 1 d . .
H4 H 0.6101 0.4223 0.4736 0.023 Uiso 1 calc . .
C5 C 0.6417(2) 0.3813(2) 0.56550(11) 0.0186(4) Uani 1 d . .
H5 H 0.7174 0.4214 0.5791 0.022 Uiso 1 calc . .
C11 C 0.5999(2) 0.28924(19) 0.66576(10) 0.0161(4) Uani 1 d . .
C12 C 0.5415(2) 0.35913(19) 0.70740(10) 0.0168(4) Uani 1 d . .
C13 C 0.5727(2) 0.33867(19) 0.76980(11) 0.0190(4) Uani 1 d . .
H13 H 0.5328 0.3838 0.799 0.023 Uiso 1 calc . .
C14 C 0.6605(2) 0.2540(2) 0.79044(10) 0.0201(4) Uani 1 d . .
C15 C 0.7162(2) 0.1865(2) 0.74734(11) 0.0221(4) Uani 1 d . .
H15 H 0.7762 0.1285 0.7611 0.027 Uiso 1 calc . .
C16 C 0.6864(2) 0.2014(2) 0.68455(11) 0.0204(4) Uani 1 d . .
C17 C 0.4485(2) 0.4528(2) 0.68611(11) 0.0221(4) Uani 1 d . .
H17A H 0.4386 0.4544 0.6411 0.033 Uiso 1 calc . .
H17B H 0.3667 0.4362 0.7017 0.033 Uiso 1 calc . .
H17C H 0.4797 0.5289 0.7016 0.033 Uiso 1 calc . .
C18 C 0.6953(3) 0.2370(2) 0.85791(12) 0.0271(5) Uani 1 d . .
H18A H 0.6471 0.2918 0.8812 0.041 Uiso 1 calc . .
H18B H 0.6757 0.1565 0.8694 0.041 Uiso 1 calc . .
H18C H 0.786 0.2514 0.8672 0.041 Uiso 1 calc . .
C19 C 0.7460(3) 0.1237(3) 0.63960(13) 0.0334(6) Uani 1 d . .
H19A H 0.715 0.1458 0.5976 0.05 Uiso 1 calc . .
H19B H 0.8381 0.1328 0.6449 0.05 Uiso 1 calc . .
H19C H 0.7239 0.042 0.6469 0.05 Uiso 1 calc . .
N21 N 0.29753(18) 0.20690(16) 0.47942(8) 0.0157(3) Uani 1 d . .
C22 C 0.3859(2) 0.28239(18) 0.46299(10) 0.0157(4) Uani 1 d . .
N23 N 0.3966(2) 0.32806(17) 0.40840(9) 0.0197(4) Uani 1 d . .
C24 C 0.3090(2) 0.2937(2) 0.36408(10) 0.0226(5) Uani 1 d . .
H24 H 0.3118 0.3246 0.3239 0.027 Uiso 1 calc . .
C25 C 0.2154(2) 0.2153(2) 0.37471(11) 0.0225(5) Uani 1 d . .
H25 H 0.1554 0.1904 0.3425 0.027 Uiso 1 calc . .
C26 C 0.2115(2) 0.1738(2) 0.43396(11) 0.0199(4) Uani 1 d . .
H26 H 0.1466 0.1207 0.4427 0.024 Uiso 1 calc . .
N41 N 0.12734(18) 0.30675(17) 0.64105(9) 0.0176(3) Uani 1 d . .
N42 N 0.20085(17) 0.30442(16) 0.59369(8) 0.0155(3) Uani 1 d . .
N43 N 0.19362(18) 0.40184(16) 0.56024(8) 0.0162(3) Uani 1 d . .
C44 C 0.1099(2) 0.47039(19) 0.58617(10) 0.0167(4) Uani 1 d . .
C45 C 0.0696(2) 0.4113(2) 0.63664(10) 0.0173(4) Uani 1 d . .
C46 C 0.0734(2) 0.5886(2) 0.56479(11) 0.0189(4) Uani 1 d . .
O46 O 0.01265(19) 0.65505(16) 0.59331(9) 0.0281(4) Uani 1 d . .
O47 O 0.11759(17) 0.61438(15) 0.51111(8) 0.0220(3) Uani 1 d . .
C47 C 0.0884(3) 0.7307(2) 0.48883(13) 0.0267(5) Uani 1 d . .
H47A H 0.1241 0.7423 0.4495 0.04 Uiso 1 calc . .
H47B H -0.0035 0.7408 0.4832 0.04 Uiso 1 calc . .
H47C H 0.1248 0.7881 0.5186 0.04 Uiso 1 calc . .
C48 C -0.0271(2) 0.4458(2) 0.67858(11) 0.0198(4) Uani 1 d . .
O48 O -0.13366(17) 0.4714(2) 0.66179(9) 0.0328(4) Uani 1 d . .
O49 O 0.01936(18) 0.4442(2) 0.73660(8) 0.0387(5) Uani 1 d . .
C49 C -0.0704(3) 0.4777(4) 0.77982(14) 0.0515(10) Uani 1 d . .
H49A H -0.0291 0.4744 0.8217 0.077 Uiso 1 calc . .
H49B H -0.1002 0.5575 0.7708 0.077 Uiso 1 calc . .
H49C H -0.1423 0.4237 0.7761 0.077 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C101 1.920(2) . ?
Re1 C103 1.926(2) . ?
Re1 C102 1.949(2) . ?
Re1 C2 2.134(2) . ?
Re1 N42 2.1657(18) . ?
Re1 N21 2.2100(18) . ?
C101 O101 1.151(3) . ?
C102 O102 1.152(3) . ?
C103 O103 1.145(3) . ?
N1 C2 1.336(3) . ?
N1 C5 1.403(3) . ?
N1 C11 1.438(3) . ?
C2 N3 1.371(3) . ?
N3 C22 1.393(3) . ?
N3 C4 1.395(3) . ?
C4 C5 1.345(3) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C11 C12 1.397(3) . ?
C11 C16 1.398(3) . ?
C12 C13 1.395(3) . ?
C12 C17 1.502(3) . ?
C13 C14 1.391(3) . ?
C13 H13 0.95 . ?
C14 C15 1.390(3) . ?
C14 C18 1.501(3) . ?
C15 C16 1.392(3) . ?
C15 H15 0.95 . ?
C16 C19 1.505(3) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
N21 C26 1.344(3) . ?
N21 C22 1.347(3) . ?
C22 N23 1.317(3) . ?
N23 C24 1.341(3) . ?
C24 C25 1.374(4) . ?
C24 H24 0.95 . ?
C25 C26 1.384(3) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
N41 C45 1.343(3) . ?
N41 N42 1.352(2) . ?
N42 N43 1.330(3) . ?
N43 C44 1.348(3) . ?
C44 C45 1.393(3) . ?
C44 C46 1.470(3) . ?
C45 C48 1.490(3) . ?
C46 O46 1.206(3) . ?
C46 O47 1.335(3) . ?
O47 C47 1.440(3) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 O48 1.194(3) . ?
C48 O49 1.320(3) . ?
O49 C49 1.452(3) . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?

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
C101 Re1 C103 89.38(10) . . ?
C101 Re1 C102 90.88(10) . . ?
C103 Re1 C102 90.96(9) . . ?
C101 Re1 C2 92.20(10) . . ?
C103 Re1 C2 97.74(9) . . ?
C102 Re1 C2 170.80(9) . . ?
C101 Re1 N42 178.12(9) . . ?
C103 Re1 N42 88.79(8) . . ?
C102 Re1 N42 89.55(8) . . ?
C2 Re1 N42 87.64(7) . . ?
C101 Re1 N21 95.22(8) . . ?
C103 Re1 N21 170.94(8) . . ?
C102 Re1 N21 96.76(8) . . ?
C2 Re1 N21 74.33(8) . . ?
N42 Re1 N21 86.54(7) . . ?
O101 C101 Re1 177.4(2) . . ?
O102 C102 Re1 179.0(2) . . ?
O103 C103 Re1 178.3(2) . . ?
C2 N1 C5 111.31(19) . . ?
C2 N1 C11 124.85(18) . . ?
C5 N1 C11 123.82(19) . . ?
N1 C2 N3 104.29(18) . . ?
N1 C2 Re1 140.40(16) . . ?
N3 C2 Re1 115.26(15) . . ?
C2 N3 C22 119.70(19) . . ?
C2 N3 C4 111.47(19) . . ?
C22 N3 C4 128.81(18) . . ?
C5 C4 N3 105.77(19) . . ?
C5 C4 H4 127.1 . . ?
N3 C4 H4 127.1 . . ?
C4 C5 N1 107.2(2) . . ?
C4 C5 H5 126.4 . . ?
N1 C5 H5 126.4 . . ?
C12 C11 C16 122.5(2) . . ?
C12 C11 N1 118.00(19) . . ?
C16 C11 N1 119.49(19) . . ?
C13 C12 C11 117.5(2) . . ?
C13 C12 C17 121.0(2) . . ?
C11 C12 C17 121.6(2) . . ?
C14 C13 C12 121.9(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 118.7(2) . . ?
C15 C14 C18 120.8(2) . . ?
C13 C14 C18 120.6(2) . . ?
C14 C15 C16 121.8(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C11 117.6(2) . . ?
C15 C16 C19 120.0(2) . . ?
C11 C16 C19 122.4(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 N21 C22 115.30(19) . . ?
C26 N21 Re1 128.20(15) . . ?
C22 N21 Re1 116.49(15) . . ?
N23 C22 N21 127.9(2) . . ?
N23 C22 N3 117.9(2) . . ?
N21 C22 N3 114.19(18) . . ?
C22 N23 C24 115.4(2) . . ?
N23 C24 C25 122.3(2) . . ?
N23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 117.7(2) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
N21 C26 C25 121.4(2) . . ?
N21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C45 N41 N42 104.71(18) . . ?
N43 N42 N41 113.31(17) . . ?
N43 N42 Re1 125.89(14) . . ?
N41 N42 Re1 120.79(14) . . ?
N42 N43 C44 105.26(17) . . ?
N43 C44 C45 108.20(19) . . ?
N43 C44 C46 124.4(2) . . ?
C45 C44 C46 127.3(2) . . ?
N41 C45 C44 108.51(19) . . ?
N41 C45 C48 121.8(2) . . ?
C44 C45 C48 129.5(2) . . ?
O46 C46 O47 124.2(2) . . ?
O46 C46 C44 123.5(2) . . ?
O47 C46 C44 112.30(19) . . ?
C46 O47 C47 114.81(19) . . ?
O47 C47 H47A 109.5 . . ?
O47 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O47 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O48 C48 O49 124.2(2) . . ?
O48 C48 C45 124.2(2) . . ?
O49 C48 C45 111.6(2) . . ?
C48 O49 C49 114.3(2) . . ?
O49 C49 H49A 109.5 . . ?
O49 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O49 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

