# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_exp_537_atasi-an-ome-4py
_database_code_depnum_ccdc_archive 'CCDC 2060399'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
_audit_creation_date             2021-01-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H21 N O'
_chemical_formula_sum            'C28 H21 N O'
_chemical_formula_weight         387.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8676(2)
_cell_length_b                   9.3703(3)
_cell_length_c                   13.3026(3)
_cell_angle_alpha                79.212(2)
_cell_angle_beta                 70.852(2)
_cell_angle_gamma                71.280(2)
_cell_volume                     984.80(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6055
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.2370
_cell_measurement_theta_min      5.5260
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10064
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.804
_diffrn_reflns_theta_min         5.005
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -28.00   0.50    1.22    --    0.00 -19.00-180.00  122
  2  ω    -87.00 -39.00   0.50    1.22    --    0.00 -77.00 -60.00   96
  3  ω    -34.00  11.00   0.50    1.22    --    0.00 -77.00 -60.00   90
  4  ω    -16.00   9.00   0.50    1.22    --    0.00 -37.00 -60.00   50
  5  ω    -14.00  13.00   0.50    1.22    --    0.00 -19.00-180.00   54
  6  ω     49.00  87.00   0.50    1.22    --    0.00  57.00 150.00   76
  7  ω    -87.00 -62.00   0.50    1.22    --    0.00 -37.00 -60.00   50
  8  ω    -23.00  14.00   0.50    1.22    --    0.00  57.00 150.00   74
  9  ω     25.00 140.00   0.50    4.92    --  107.20 -82.00  30.00  230
 10  ω     90.00 124.00   0.50    4.92    --  107.20 -61.00-150.00   68
 11  ω     49.00 132.00   0.50    4.92    --  107.20 -82.00 -60.00  166
 12  ω     88.00 197.00   0.50    4.92    --  107.20  30.00   0.00  218
 13  ω     59.00  85.00   0.50    4.92    --  107.20 -77.00 -30.00   52
 14  ω     25.00 136.00   0.50    4.92    --  107.20 -82.00-180.00  222
 15  ω     48.00  80.00   0.50    4.92    --  107.20 -30.00  30.00   64
 16  ω     82.00 177.00   0.50    4.92    --  107.20  15.00 -30.00  190
 17  ω     28.00 120.00   0.50    4.92    --  107.20 -45.00  30.00  184
 18  ω    163.00 197.00   0.50    4.92    --  107.20  45.00  60.00   68
 19  ω    106.00 160.00   0.50    4.92    --  107.20  45.00  60.00  108
 20  ω     86.00 111.00   0.50    4.92    --  107.20 -30.00  30.00   50
 21  ω     25.00 103.00   0.50    4.92    --  107.20 -61.00-180.00  156
 22  ω    111.00 138.00   0.50    4.92    --  107.20 -77.00 -30.00   54
 23  ω     97.00 194.00   0.50    4.92    --  107.20  45.00  30.00  194
 24  ω     78.00 103.00   0.50    4.92    --  107.20 -82.00  60.00   50
 25  ω     68.00  98.00   0.50    4.92    --  107.20 -82.00 122.59   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0239497000
_diffrn_orient_matrix_UB_12      0.1676746000
_diffrn_orient_matrix_UB_13      -0.0433637000
_diffrn_orient_matrix_UB_21      -0.1252410000
_diffrn_orient_matrix_UB_22      0.0474856000
_diffrn_orient_matrix_UB_23      0.1080815000
_diffrn_orient_matrix_UB_31      0.1429389000
_diffrn_orient_matrix_UB_32      0.0043643000
_diffrn_orient_matrix_UB_33      0.0399220000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3736
_reflns_number_total             4123
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+0.1934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1242
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U)
2.b Idealised Me refined as rotating group:
 C00R(H00A,H00B,H00D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.84566(11) 0.60158(9) 1.18967(6) 0.0268(2) Uani 1 1 d . . . . .
N002 N 0.27435(14) 0.77461(14) 0.21321(8) 0.0317(3) Uani 1 1 d . . . . .
C003 C 0.62720(13) 0.74131(12) 0.81882(8) 0.0184(2) Uani 1 1 d . . . . .
C004 C 0.33631(13) 0.80632(12) 0.93459(8) 0.0194(2) Uani 1 1 d . . . . .
H004 H 0.374478 0.786737 0.996060 0.023 Uiso 1 1 calc R U . . .
C005 C 0.68696(13) 0.70856(12) 0.91586(8) 0.0186(2) Uani 1 1 d . . . . .
C006 C 0.74085(13) 0.72370(12) 0.71629(8) 0.0197(2) Uani 1 1 d . . . . .
C007 C 0.68180(13) 0.75124(12) 0.62349(8) 0.0198(2) Uani 1 1 d . . . . .
C008 C 0.39525(13) 0.81590(12) 0.73894(8) 0.0191(2) Uani 1 1 d . . . . .
C009 C 0.50922(13) 0.79435(12) 0.63584(8) 0.0195(2) Uani 1 1 d . . . . .
C00A C 0.45491(13) 0.78846(11) 0.83117(8) 0.0181(2) Uani 1 1 d . . . . .
C00B C 0.79140(13) 0.64563(13) 1.10032(8) 0.0212(2) Uani 1 1 d . . . . .
C00C C 0.44241(13) 0.81888(13) 0.54385(8) 0.0211(2) Uani 1 1 d . . . . .
H00C H 0.361761 0.912267 0.535720 0.025 Uiso 1 1 calc R U . . .
C00D C 0.41275(13) 0.74321(13) 0.38259(8) 0.0212(2) Uani 1 1 d . . . . .
C00E C 0.73709(13) 0.79457(13) 1.06034(8) 0.0212(2) Uani 1 1 d . . . . .
H00E H 0.735350 0.875118 1.095124 0.025 Uiso 1 1 calc R U . . .
C00F C 0.68498(13) 0.82476(12) 0.96831(8) 0.0203(2) Uani 1 1 d . . . . .
H00F H 0.647375 0.926781 0.940919 0.024 Uiso 1 1 calc R U . . .
C00G C 0.17006(14) 0.85078(12) 0.94645(9) 0.0215(2) Uani 1 1 d . . . . .
H00G H 0.093507 0.863242 1.015717 0.026 Uiso 1 1 calc R U . . .
C00H C 0.21918(13) 0.86032(13) 0.75589(9) 0.0219(2) Uani 1 1 d . . . . .
H00H H 0.177083 0.877434 0.696261 0.026 Uiso 1 1 calc R U . . .
C00I C 0.80330(14) 0.74070(14) 0.52074(8) 0.0238(2) Uani 1 1 d . . . . .
H00I H 0.766803 0.761937 0.458506 0.029 Uiso 1 1 calc R U . . .
C00J C 0.48555(13) 0.72118(13) 0.47117(8) 0.0211(2) Uani 1 1 d . . . . .
H00J H 0.570204 0.629912 0.477076 0.025 Uiso 1 1 calc R U . . .
C00K C 0.91659(14) 0.68145(13) 0.70103(9) 0.0229(2) Uani 1 1 d . . . . .
H00K H 0.957099 0.660928 0.761588 0.027 Uiso 1 1 calc R U . . .
C00L C 0.11044(14) 0.87865(13) 0.85569(9) 0.0236(2) Uani 1 1 d . . . . .
H00L H -0.005861 0.910250 0.864532 0.028 Uiso 1 1 calc R U . . .
C00M C 0.74171(15) 0.55940(13) 0.95797(9) 0.0250(2) Uani 1 1 d . . . . .
H00M H 0.744051 0.478440 0.923351 0.030 Uiso 1 1 calc R U . . .
C00N C 0.45348(15) 0.62515(14) 0.31957(9) 0.0259(3) Uani 1 1 d . . . . .
H00N H 0.529701 0.531056 0.332781 0.031 Uiso 1 1 calc R U . . .
C00O C 0.79252(16) 0.52831(13) 1.04948(9) 0.0271(3) Uani 1 1 d . . . . .
H00O H 0.828319 0.426435 1.077706 0.033 Uiso 1 1 calc R U . . .
C00P C 0.30110(15) 0.87840(14) 0.35726(9) 0.0274(3) Uani 1 1 d . . . . .
H00P H 0.269302 0.962889 0.397072 0.033 Uiso 1 1 calc R U . . .
C00Q C 1.02698(14) 0.67006(15) 0.60138(9) 0.0273(3) Uani 1 1 d . . . . .
H00Q H 1.142964 0.641160 0.593356 0.033 Uiso 1 1 calc R U . . .
C00R C 0.86712(15) 0.71520(15) 1.23645(9) 0.0277(3) Uani 1 1 d . . . . .
H00A H 0.944074 0.765885 1.182978 0.042 Uiso 1 1 calc R U . . .
H00B H 0.912613 0.668762 1.296571 0.042 Uiso 1 1 calc R U . . .
H00D H 0.759485 0.789434 1.262124 0.042 Uiso 1 1 calc R U . . .
C00S C 0.96933(15) 0.70121(15) 0.50951(9) 0.0278(3) Uani 1 1 d . . . . .
H00S H 1.046677 0.694477 0.440264 0.033 Uiso 1 1 calc R U . . .
C00T C 0.23750(16) 0.88765(15) 0.27355(10) 0.0309(3) Uani 1 1 d . . . . .
H00T H 0.162233 0.980850 0.257613 0.037 Uiso 1 1 calc R U . . .
C00U C 0.38196(16) 0.64606(16) 0.23750(9) 0.0309(3) Uani 1 1 d . . . . .
H00U H 0.411374 0.563801 0.196017 0.037 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00B 1.3707(12) . ?
O001 C00R 1.4187(14) . ?
N002 C00T 1.3405(17) . ?
N002 C00U 1.3360(18) . ?
C003 C005 1.4959(13) . ?
C003 C006 1.4067(15) . ?
C003 C00A 1.4091(15) . ?
C004 H004 0.9500 . ?
C004 C00A 1.4321(14) . ?
C004 C00G 1.3600(16) . ?
C005 C00F 1.3916(15) . ?
C005 C00M 1.3974(15) . ?
C006 C007 1.4431(14) . ?
C006 C00K 1.4328(15) . ?
C007 C009 1.4125(15) . ?
C007 C00I 1.4335(15) . ?
C008 C009 1.4166(15) . ?
C008 C00A 1.4393(14) . ?
C008 C00H 1.4313(15) . ?
C009 C00C 1.4779(14) . ?
C00B C00E 1.3860(16) . ?
C00B C00O 1.3902(16) . ?
C00C H00C 0.9500 . ?
C00C C00J 1.3353(16) . ?
C00D C00J 1.4733(14) . ?
C00D C00N 1.3961(16) . ?
C00D C00P 1.3973(16) . ?
C00E H00E 0.9500 . ?
C00E C00F 1.3965(14) . ?
C00F H00F 0.9500 . ?
C00G H00G 0.9500 . ?
C00G C00L 1.4205(15) . ?
C00H H00H 0.9500 . ?
C00H C00L 1.3642(16) . ?
C00I H00I 0.9500 . ?
C00I C00S 1.3615(16) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.3644(16) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00O 1.3830(15) . ?
C00N H00N 0.9500 . ?
C00N C00U 1.3881(16) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00T 1.3820(15) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.4215(16) . ?
C00R H00A 0.9800 . ?
C00R H00B 0.9800 . ?
C00R H00D 0.9800 . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?

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
C00B O001 C00R 117.31(9) . . ?
C00U N002 C00T 115.74(10) . . ?
C006 C003 C005 120.72(9) . . ?
C006 C003 C00A 120.06(9) . . ?
C00A C003 C005 119.21(9) . . ?
C00A C004 H004 119.4 . . ?
C00G C004 H004 119.4 . . ?
C00G C004 C00A 121.24(10) . . ?
C00F C005 C003 121.28(9) . . ?
C00F C005 C00M 118.32(9) . . ?
C00M C005 C003 120.37(9) . . ?
C003 C006 C007 120.26(10) . . ?
C003 C006 C00K 121.24(9) . . ?
C00K C006 C007 118.49(9) . . ?
C009 C007 C006 119.84(9) . . ?
C009 C007 C00I 122.47(10) . . ?
C00I C007 C006 117.61(10) . . ?
C009 C008 C00A 120.19(9) . . ?
C009 C008 C00H 121.96(9) . . ?
C00H C008 C00A 117.82(9) . . ?
C007 C009 C008 119.66(9) . . ?
C007 C009 C00C 121.98(9) . . ?
C008 C009 C00C 118.35(9) . . ?
C003 C00A C004 121.30(9) . . ?
C003 C00A C008 119.94(9) . . ?
C004 C00A C008 118.75(9) . . ?
O001 C00B C00E 124.67(10) . . ?
O001 C00B C00O 115.20(10) . . ?
C00E C00B C00O 120.13(10) . . ?
C009 C00C H00C 117.2 . . ?
C00J C00C C009 125.67(10) . . ?
C00J C00C H00C 117.2 . . ?
C00N C00D C00J 120.02(10) . . ?
C00N C00D C00P 116.64(10) . . ?
C00P C00D C00J 123.34(10) . . ?
C00B C00E H00E 120.4 . . ?
C00B C00E C00F 119.18(10) . . ?
C00F C00E H00E 120.4 . . ?
C005 C00F C00E 121.40(10) . . ?
C005 C00F H00F 119.3 . . ?
C00E C00F H00F 119.3 . . ?
C004 C00G H00G 119.9 . . ?
C004 C00G C00L 120.26(10) . . ?
C00L C00G H00G 119.9 . . ?
C008 C00H H00H 119.2 . . ?
C00L C00H C008 121.52(10) . . ?
C00L C00H H00H 119.2 . . ?
C007 C00I H00I 119.0 . . ?
C00S C00I C007 122.09(10) . . ?
C00S C00I H00I 119.0 . . ?
C00C C00J C00D 125.41(10) . . ?
C00C C00J H00J 117.3 . . ?
C00D C00J H00J 117.3 . . ?
C006 C00K H00K 119.3 . . ?
C00Q C00K C006 121.40(10) . . ?
C00Q C00K H00K 119.3 . . ?
C00G C00L H00L 119.8 . . ?
C00H C00L C00G 120.39(10) . . ?
C00H C00L H00L 119.8 . . ?
C005 C00M H00M 119.6 . . ?
C00O C00M C005 120.75(10) . . ?
C00O C00M H00M 119.6 . . ?
C00D C00N H00N 120.2 . . ?
C00U C00N C00D 119.61(11) . . ?
C00U C00N H00N 120.2 . . ?
C00B C00O H00O 119.9 . . ?
C00M C00O C00B 120.23(10) . . ?
C00M C00O H00O 119.9 . . ?
C00D C00P H00P 120.4 . . ?
C00T C00P C00D 119.16(11) . . ?
C00T C00P H00P 120.4 . . ?
C00K C00Q H00Q 119.8 . . ?
C00K C00Q C00S 120.33(10) . . ?
C00S C00Q H00Q 119.8 . . ?
O001 C00R H00A 109.5 . . ?
O001 C00R H00B 109.5 . . ?
O001 C00R H00D 109.5 . . ?
H00A C00R H00B 109.5 . . ?
H00A C00R H00D 109.5 . . ?
H00B C00R H00D 109.5 . . ?
C00I C00S C00Q 120.02(10) . . ?
C00I C00S H00S 120.0 . . ?
C00Q C00S H00S 120.0 . . ?
N002 C00T C00P 124.73(12) . . ?
N002 C00T H00T 117.6 . . ?
C00P C00T H00T 117.6 . . ?
N002 C00U C00N 124.11(11) . . ?
N002 C00U H00U 117.9 . . ?
C00N C00U H00U 117.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00B C00E C00F 179.91(10) . . . . ?
O001 C00B C00O C00M -179.44(10) . . . . ?
C003 C005 C00F C00E 178.50(9) . . . . ?
C003 C005 C00M C00O -178.07(10) . . . . ?
C003 C006 C007 C009 -0.73(16) . . . . ?
C003 C006 C007 C00I 176.15(10) . . . . ?
C003 C006 C00K C00Q -177.39(11) . . . . ?
C004 C00G C00L C00H 0.36(17) . . . . ?
C005 C003 C006 C007 178.14(9) . . . . ?
C005 C003 C006 C00K -3.18(16) . . . . ?
C005 C003 C00A C004 0.33(16) . . . . ?
C005 C003 C00A C008 -178.07(9) . . . . ?
C005 C00M C00O C00B -0.68(19) . . . . ?
C006 C003 C005 C00F 103.57(12) . . . . ?
C006 C003 C005 C00M -78.39(14) . . . . ?
C006 C003 C00A C004 179.55(9) . . . . ?
C006 C003 C00A C008 1.15(16) . . . . ?
C006 C007 C009 C008 2.43(16) . . . . ?
C006 C007 C009 C00C -177.90(9) . . . . ?
C006 C007 C00I C00S 2.22(17) . . . . ?
C006 C00K C00Q C00S 0.43(19) . . . . ?
C007 C006 C00K C00Q 1.32(17) . . . . ?
C007 C009 C00C C00J 52.42(17) . . . . ?
C007 C00I C00S C00Q -0.50(19) . . . . ?
C008 C009 C00C C00J -127.91(12) . . . . ?
C008 C00H C00L C00G -1.30(18) . . . . ?
C009 C007 C00I C00S 179.01(11) . . . . ?
C009 C008 C00A C003 0.56(16) . . . . ?
C009 C008 C00A C004 -177.88(9) . . . . ?
C009 C008 C00H C00L 179.03(10) . . . . ?
C009 C00C C00J C00D 176.92(10) . . . . ?
C00A C003 C005 C00F -77.21(13) . . . . ?
C00A C003 C005 C00M 100.82(13) . . . . ?
C00A C003 C006 C007 -1.07(16) . . . . ?
C00A C003 C006 C00K 177.61(10) . . . . ?
C00A C004 C00G C00L 0.85(17) . . . . ?
C00A C008 C009 C007 -2.35(16) . . . . ?
C00A C008 C009 C00C 177.97(9) . . . . ?
C00A C008 C00H C00L 1.01(17) . . . . ?
C00B C00E C00F C005 -0.20(16) . . . . ?
C00D C00N C00U N002 0.28(19) . . . . ?
C00D C00P C00T N002 0.29(19) . . . . ?
C00E C00B C00O C00M 0.90(18) . . . . ?
C00F C005 C00M C00O 0.02(17) . . . . ?
C00G C004 C00A C003 -179.52(10) . . . . ?
C00G C004 C00A C008 -1.10(16) . . . . ?
C00H C008 C009 C007 179.67(10) . . . . ?
C00H C008 C009 C00C -0.01(16) . . . . ?
C00H C008 C00A C003 178.62(10) . . . . ?
C00H C008 C00A C004 0.18(15) . . . . ?
C00I C007 C009 C008 -174.30(10) . . . . ?
C00I C007 C009 C00C 5.37(17) . . . . ?
C00J C00D C00N C00U 178.84(10) . . . . ?
C00J C00D C00P C00T -179.08(11) . . . . ?
C00K C006 C007 C009 -179.45(10) . . . . ?
C00K C006 C007 C00I -2.57(16) . . . . ?
C00K C00Q C00S C00I -0.88(19) . . . . ?
C00M C005 C00F C00E 0.42(16) . . . . ?
C00N C00D C00J C00C -172.12(11) . . . . ?
C00N C00D C00P C00T 0.40(17) . . . . ?
C00O C00B C00E C00F -0.46(16) . . . . ?
C00P C00D C00J C00C 7.34(18) . . . . ?
C00P C00D C00N C00U -0.66(17) . . . . ?
C00R O001 C00B C00E -8.23(16) . . . . ?
C00R O001 C00B C00O 172.13(10) . . . . ?
C00T N002 C00U C00N 0.39(18) . . . . ?
C00U N002 C00T C00P -0.68(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.146
_oxdiff_exptl_absorpt_empirical_full_min 0.562
####################################################################### 
# 
# 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_exp_567_re-an-4py-dec_sq
_database_code_depnum_ccdc_archive 'CCDC 2056629'
loop_
_audit_author_name
_audit_author_address
'Suman Bhattacharya'
;National University of Ireland, Galway
Republic of Ireland
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
_audit_creation_date             2021-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H42 N2 O9 Re2'
_chemical_formula_sum            'C59 H42 N2 O9 Re2'
_chemical_formula_weight         1295.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.44843(12)
_cell_length_b                   17.0812(3)
_cell_length_c                   18.8380(3)
_cell_angle_alpha                73.5073(13)
_cell_angle_beta                 86.5828(12)
_cell_angle_gamma                88.1763(12)
_cell_volume                     2601.70(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18750
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      79.3350
_cell_measurement_theta_min      4.1180
_shelx_estimated_absorpt_T_max   0.185
_shelx_estimated_absorpt_T_min   0.124
_exptl_absorpt_coefficient_mu    9.441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31039
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.206
_diffrn_reflns_theta_min         4.127
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00   1.00   0.50    0.60    --    0.00 -37.00  30.00  180
  2  ω    -24.00  17.00   0.50    0.60    --    0.00 -37.00 120.00   82
  3  ω    -88.00 -35.00   0.50    0.60    --    0.00 -37.00 120.00  106
  4  ω    -19.00  30.00   0.50    0.60    --    0.00 -77.00  90.00   98
  5  ω    -89.00 -57.00   0.50    0.60    --    0.00 -77.00   0.00   64
  6  ω    -37.00  28.00   0.50    0.60    --    0.00 -77.00   0.00  130
  7  ω    -89.00 -59.00   0.50    0.60    --    0.00 -77.00  90.00   60
  8  ω     81.00 196.00   0.50    2.42    --  107.20  15.00 -90.00  230
  9  ω     61.00  98.00   0.50    2.42    --  107.20 -82.00 150.00   74
 10  ω     21.00 131.00   0.50    2.42    --  107.20 -61.00  30.00  220
 11  ω     32.00 140.00   0.50    2.42    --  107.20 -82.00-120.00  216
 12  ω     88.00 114.00   0.50    2.42    --  107.20  30.00 -30.00   52
 13  ω    136.00 189.00   0.50    2.42    --  107.20  30.00 -30.00  106
 14  ω     87.00 112.00   0.50    2.42    --  107.20 -82.00 -60.00   50
 15  ω     99.00 125.00   0.50    2.42    --  107.20 -61.00-120.00   52
 16  ω     80.00 140.00   0.50    2.42    --  107.20 -82.00 120.00  120
 17  ω     18.00 135.00   0.50    2.42    --  107.20 -15.00-120.00  234
 18  ω     21.00  58.00   0.50    2.42    --  107.20 -45.00 -60.00   74
 19  ω     31.00 121.00   0.50    2.42    --  107.20 -82.00  30.00  180
 20  ω     38.00  98.00   0.50    2.42    --  107.20 -61.00-120.00  120
 21  ω     94.00 125.00   0.50    2.42    --  107.20 -45.00  30.00   62
 22  ω     20.00 109.00   0.50    2.42    --  107.20 -82.00-180.00  178
 23  ω     38.00  93.00   0.50    2.42    --  107.20 -45.00  30.00  110
 24  ω     89.00 114.00   0.50    2.42    --  107.20  30.00  60.00   50
 25  ω    131.00 157.00   0.50    2.42    --  107.20  30.00  60.00   52
 26  ω     24.00 125.00   0.50    2.42    --  107.20 -30.00 150.00  202
 27  ω     82.00 107.00   0.50    2.42    --  107.20 -82.00  -4.46   50
 28  ω     84.00 109.00   0.50    2.42    --  107.20 -82.00 -30.00   50
 29  ω    104.00 130.00   0.50    2.42    --  107.20 -82.00  90.00   52
 30  ω     42.00  67.00   0.50    2.42    --  107.20 -82.00  -4.46   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0970954000
_diffrn_orient_matrix_UB_12      -0.0733869000
_diffrn_orient_matrix_UB_13      0.0468044000
_diffrn_orient_matrix_UB_21      -0.1345014000
_diffrn_orient_matrix_UB_22      0.0245150000
_diffrn_orient_matrix_UB_23      -0.0541725000
_diffrn_orient_matrix_UB_31      0.0765483000
_diffrn_orient_matrix_UB_32      -0.0535065000
_diffrn_orient_matrix_UB_33      -0.0465738000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9726
_reflns_number_total             10952
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         10.155
_refine_diff_density_min         -4.726
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         10952
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1093P)²+33.5189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2145
_refine_special_details          
'The atoms N1 and C1 - C7 are disordered over two positions and have been isotropically refined with 0.73 (C1A - C7A, N1A)and 0.27 (C1B - C7B, N1B) occupancies. The atoms C51 - C56 and O2 are disordered over two positions and have been isotropically refined with 0.54 (C51A - C56A, O2A) and 0.46 (C51B - C56B, O2B) occupancies. The highly disordered solvent of crystallisation could not be modelled and the electron density due to the same have been treated using SQUEEZE routine of PLATON. The details are all embeded in the cif.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uiso(C56B) = Uiso(C56A)
3. Others
 Sof(C54B)=Sof(H54B)=Sof(C55B)=Sof(H55B)=Sof(C51B)=Sof(H51B)=Sof(C53B)=
 Sof(C52B)=Sof(H52B)=Sof(O2B)=Sof(C56B)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(1)
 Sof(C56A)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(O2A)=Sof(C55A)=Sof(H55A)=
 Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(C54A)=Sof(H54A)=Sof(C53A)=FVAR(1)
 Sof(C5B)=Sof(H5B)=Sof(C4B)=Sof(H4B)=Sof(C7B)=Sof(H7B)=Sof(C6B)=Sof(H6B)=
 Sof(C3B)=Sof(N1B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=1-FVAR(2)
 Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C3A)=Sof(C2A)=Sof(H2A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C13(H13), C30(H30), C33(H33), C34(H34), C26(H26), C41(H41),
 C12(H12), C29(H29), C27(H27), C35(H35), C40(H40), C17(H17), C39(H39), C23(H23),
  C38(H38), C11(H11), C5B(H5B), C48(H48), C1A(H1A), C18(H18), C10(H10),
 C20(H20), C47(H47), C4B(H4B), C19(H19), C24(H24), C54B(H54B), C45(H45),
 C55B(H55B), C46(H46), C7B(H7B), C51B(H51B), C52B(H52B), C2A(H2A), C6B(H6B),
 C55A(H55A), C51A(H51A), C52A(H52A), C54A(H54A), C4A(H4A), C5A(H5A), C1B(H1B),
 C2B(H2B), C6A(H6A), C7A(H7A)
4.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C56A(H56A,H56B,H56C), C56B(H56D,H56E,H56F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re -0.32215(4) 0.11638(3) 0.38831(2) 0.03297(14) Uani 1 1 d . . . . .
Re2 Re -0.59377(5) 0.21562(3) 0.25493(3) 0.04692(16) Uani 1 1 d . . . . .
N2 N -0.1555(8) 0.0821(5) 0.3069(4) 0.0322(15) Uani 1 1 d . . . . .
C59 C -0.4705(11) 0.0346(6) 0.3826(5) 0.040(2) Uani 1 1 d . . . . .
O3 O -0.1863(9) -0.0178(6) 0.5159(4) 0.058(2) Uani 1 1 d . . . . .
O5 O -0.5499(8) -0.0143(5) 0.3765(4) 0.0491(17) Uani 1 1 d . . . . .
C37 C 0.5454(12) -0.0424(8) 0.1031(6) 0.048(3) Uani 1 1 d . . . . .
O4 O -0.5559(8) 0.1719(6) 0.4965(4) 0.0540(19) Uani 1 1 d . . . . .
N1A N -0.152(3) 0.2243(18) 0.3689(17) 0.021(6) Uiso 0.263(19) 1 d . . P A 1
C32 C 0.1031(10) 0.0329(6) 0.2817(5) 0.0369(19) Uani 1 1 d . . . . .
H32 H 0.209363 0.026496 0.292859 0.044 Uiso 1 1 calc R . . . .
C58 C -0.4697(12) 0.1502(7) 0.4577(6) 0.046(2) Uani 1 1 d . . . . .
C31 C 0.0494(11) 0.0063(6) 0.2234(5) 0.0367(19) Uani 1 1 d . . . . .
C13 C 0.4723(13) 0.6455(7) 0.4638(6) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.544659 0.685880 0.462555 0.058 Uiso 1 1 calc R . . . .
C30 C -0.1077(11) 0.0233(6) 0.2067(5) 0.0374(19) Uani 1 1 d . . . . .
H30 H -0.147123 0.009560 0.166839 0.045 Uiso 1 1 calc R . . . .
C33 C -0.0030(9) 0.0685(6) 0.3222(5) 0.0347(18) Uani 1 1 d . . . . .
H33 H 0.033310 0.083803 0.361963 0.042 Uiso 1 1 calc R . . . .
C42 C 0.6646(13) -0.0792(8) 0.0651(6) 0.053(3) Uani 1 1 d . . . . .
C34 C 0.1518(11) -0.0379(6) 0.1825(5) 0.039(2) Uani 1 1 d . . . . .
H34 H 0.105049 -0.061953 0.150610 0.047 Uiso 1 1 calc R . . . .
C36 C 0.4203(12) -0.0884(7) 0.1469(6) 0.047(2) Uani 1 1 d . . . . .
C16 C 0.6342(12) 0.5674(7) 0.3055(6) 0.046(2) Uani 1 1 d . . . . .
C57 C -0.2373(10) 0.0338(7) 0.4681(5) 0.042(2) Uani 1 1 d . . . . .
C26 C 1.0115(13) 0.7066(7) 0.3767(6) 0.048(2) Uani 1 1 d . . . . .
H26 H 1.114101 0.689007 0.389221 0.057 Uiso 1 1 calc R . . . .
C41 C 0.7839(13) -0.0286(9) 0.0194(6) 0.057(3) Uani 1 1 d . . . . .
H41 H 0.861877 -0.051978 -0.005422 0.069 Uiso 1 1 calc R . . . .
O1 O 1.0731(11) 0.8480(5) 0.3603(6) 0.068(2) Uani 1 1 d . . . . .
C12 C 0.3534(14) 0.6303(7) 0.5169(7) 0.053(3) Uani 1 1 d . . . . .
H12 H 0.346812 0.658081 0.552914 0.063 Uiso 1 1 calc R . . . .
C29 C -0.2061(11) 0.0605(6) 0.2491(5) 0.0378(19) Uani 1 1 d . . . . .
H29 H -0.311338 0.070941 0.237126 0.045 Uiso 1 1 calc R . . . .
C22 C 0.7406(12) 0.6758(6) 0.3556(6) 0.043(2) Uani 1 1 d . . . . .
C27 C 0.8934(12) 0.6507(6) 0.3759(6) 0.044(2) Uani 1 1 d . . . . .
H27 H 0.918448 0.595197 0.389475 0.053 Uiso 1 1 calc R . . . .
C35 C 0.3082(13) -0.0459(8) 0.1879(6) 0.050(2) Uani 1 1 d . . . . .
H35 H 0.352017 -0.022451 0.220976 0.059 Uiso 1 1 calc R . . . .
C49 C 0.4111(13) -0.1727(8) 0.1519(6) 0.049(2) Uani 1 1 d . . . . .
C40 C 0.7861(13) 0.0525(9) 0.0113(6) 0.055(3) Uani 1 1 d . . . . .
H40 H 0.864197 0.084073 -0.019673 0.066 Uiso 1 1 calc R . . . .
C14 C 0.4903(12) 0.6014(6) 0.4093(6) 0.042(2) Uani 1 1 d . . . . .
C17 C 0.7641(13) 0.5793(7) 0.2516(6) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.838102 0.619252 0.249276 0.061 Uiso 1 1 calc R . . . .
C39 C 0.6714(12) 0.0900(8) 0.0493(6) 0.048(2) Uani 1 1 d . . . . .
H39 H 0.675774 0.145639 0.044487 0.058 Uiso 1 1 calc R . . . .
C15 C 0.6185(12) 0.6155(6) 0.3554(6) 0.043(2) Uani 1 1 d . . . . .
C23 C 0.7065(15) 0.7598(8) 0.3350(8) 0.060(3) Uani 1 1 d . . . . .
H23 H 0.605627 0.778371 0.320304 0.072 Uiso 1 1 calc R . . . .
C21 C 0.5202(12) 0.5072(7) 0.3071(7) 0.047(2) Uani 1 1 d . . . . .
C38 C 0.5549(11) 0.0443(7) 0.0928(6) 0.046(2) Uani 1 1 d . . . . .
H38 H 0.478624 0.069672 0.116745 0.055 Uiso 1 1 calc R . . . .
C11 C 0.2384(14) 0.5712(7) 0.5169(7) 0.055(3) Uani 1 1 d . . . . .
H11 H 0.156263 0.560711 0.553308 0.066 Uiso 1 1 calc R . . . .
C5B C -0.0451(14) 0.1922(8) 0.4487(7) 0.030(3) Uiso 0.737(19) 1 d . . P A 2
H5B H -0.054641 0.143580 0.486474 0.037 Uiso 0.737(19) 1 calc R . P A 2
C48 C 0.2858(15) -0.2221(8) 0.1957(7) 0.056(3) Uani 1 1 d . . . . .
H48 H 0.209608 -0.198583 0.221283 0.068 Uiso 1 1 calc R . . . .
C25 C 0.9703(14) 0.7883(7) 0.3583(6) 0.052(3) Uani 1 1 d . . . . .
C1A C -0.110(6) 0.270(3) 0.302(3) 0.056(11) Uiso 0.263(19) 1 d . . P A 1
H1A H -0.145693 0.255740 0.260957 0.068 Uiso 0.263(19) 1 calc R . P A 1
C18 C 0.7809(15) 0.5324(8) 0.2029(7) 0.058(3) Uani 1 1 d . . . . .
H18 H 0.865250 0.540884 0.167647 0.069 Uiso 1 1 calc R . . . .
C10 C 0.2459(13) 0.5299(7) 0.4650(8) 0.056(3) Uani 1 1 d . . . . .
H10 H 0.166836 0.493141 0.465112 0.067 Uiso 1 1 calc R . . . .
C20 C 0.5454(14) 0.4585(8) 0.2566(7) 0.056(3) Uani 1 1 d . . . . .
H20 H 0.474758 0.417276 0.258252 0.068 Uiso 1 1 calc R . . . .
C47 C 0.2771(18) -0.3040(9) 0.2002(8) 0.066(3) Uani 1 1 d . . . . .
H47 H 0.196143 -0.335663 0.228711 0.079 Uiso 1 1 calc R . . . .
C4B C 0.0678(15) 0.2446(9) 0.4552(8) 0.037(3) Uiso 0.737(19) 1 d . . P A 2
H4B H 0.132331 0.232674 0.495317 0.044 Uiso 0.737(19) 1 calc R . P A 2
C19 C 0.6697(16) 0.4717(9) 0.2069(8) 0.064(3) Uani 1 1 d . . . . .
H19 H 0.682474 0.439669 0.174359 0.077 Uiso 1 1 calc R . . . .
C24 C 0.8191(16) 0.8145(7) 0.3364(8) 0.063(3) Uani 1 1 d . . . . .
H24 H 0.794406 0.870075 0.322368 0.075 Uiso 1 1 calc R . . . .
C8 C 0.3883(12) 0.4958(7) 0.3583(7) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.3728(12) 0.5420(6) 0.4106(6) 0.045(2) Uani 1 1 d . . . . .
C50 C 0.7849(15) -0.2011(9) 0.0342(7) 0.061(3) Uani 1 1 d . . . . .
C44 C 0.5279(14) -0.2100(8) 0.1138(6) 0.055(3) Uani 1 1 d . . . . .
C43 C 0.6536(14) -0.1636(9) 0.0720(6) 0.057(3) Uani 1 1 d . . . . .
C54B C 1.029(4) -0.275(2) 0.0438(18) 0.042(7) Uiso 0.41(2) 1 d . . P B 2
H54B H 1.120571 -0.297141 0.067612 0.051 Uiso 0.41(2) 1 calc R . P B 2
C45 C 0.5135(18) -0.2941(9) 0.1200(7) 0.064(4) Uani 1 1 d . . . . .
H45 H 0.588863 -0.319193 0.095342 0.077 Uiso 1 1 calc R . . . .
C55B C 0.911(3) -0.2420(17) 0.0779(15) 0.027(5) Uiso 0.41(2) 1 d . . P B 2
H55B H 0.911985 -0.245626 0.128076 0.033 Uiso 0.41(2) 1 calc R . P B 2
C46 C 0.394(2) -0.3389(10) 0.1605(8) 0.072(4) Uani 1 1 d . . . . .
H46 H 0.387190 -0.393731 0.162496 0.086 Uiso 1 1 calc R . . . .
C7B C 0.2633(18) 0.4389(9) 0.3487(10) 0.045(3) Uiso 0.737(19) 1 d . . P A 2
H7B H 0.222726 0.447991 0.302214 0.053 Uiso 0.737(19) 1 calc R . P A 2
C51B C 0.748(3) -0.2232(16) -0.0306(14) 0.039(5) Uiso 0.41(2) 1 d . . P B 2
H51B H 0.645293 -0.218165 -0.046458 0.047 Uiso 0.41(2) 1 calc R . P B 2
C53B C 1.004(5) -0.275(3) -0.036(2) 0.064(10) Uiso 0.41(2) 1 d . . P B 2
C52B C 0.875(4) -0.253(2) -0.0706(17) 0.050(7) Uiso 0.41(2) 1 d . . P B 2
H52B H 0.864283 -0.256973 -0.118394 0.060 Uiso 0.41(2) 1 calc R . P B 2
C3A C 0.074(5) 0.350(3) 0.355(3) 0.048(10) Uiso 0.263(19) 1 d . . P A 1
C28 C 1.2334(14) 0.8218(8) 0.3809(8) 0.062(3) Uani 1 1 d . . . . .
H28A H 1.282390 0.796233 0.345748 0.093 Uiso 1 1 calc GR . . . .
H28B H 1.230006 0.783594 0.429437 0.093 Uiso 1 1 calc GR . . . .
H28C H 1.293877 0.868374 0.381229 0.093 Uiso 1 1 calc GR . . . .
C2A C -0.010(5) 0.340(3) 0.289(3) 0.054(11) Uiso 0.263(19) 1 d . . P A 1
H2A H 0.002093 0.378236 0.242551 0.065 Uiso 0.263(19) 1 calc R . P A 1
O6 O -0.4077(8) 0.2085(4) 0.2928(4) 0.0451(16) Uani 1 1 d . . . . .
C6B C 0.2076(16) 0.3758(8) 0.4040(7) 0.039(3) Uiso 0.737(19) 1 d . . P A 2
H6B H 0.250439 0.366785 0.449998 0.047 Uiso 0.737(19) 1 calc R . P A 2
O2B O 1.150(3) -0.2828(17) -0.0887(18) 0.069(7) Uiso 0.41(2) 1 d . . P B 2
C56A C 1.168(4) -0.287(2) -0.1435(19) 0.095(7) Uiso 0.59(2) 1 d . . P B 1
H56A H 1.135839 -0.231637 -0.168289 0.143 Uiso 0.59(2) 1 calc GR . P B 1
H56B H 1.093914 -0.323980 -0.152355 0.143 Uiso 0.59(2) 1 calc GR . P B 1
H56C H 1.271718 -0.297517 -0.162222 0.143 Uiso 0.59(2) 1 calc GR . P B 1
O2A O 1.170(2) -0.2974(11) -0.0588(12) 0.066(5) Uiso 0.59(2) 1 d . . P B 1
C56B C 1.317(6) -0.311(3) -0.057(3) 0.095(7) Uiso 0.41(2) 1 d . . P B 2
H56D H 1.393050 -0.308602 -0.097603 0.143 Uiso 0.41(2) 1 calc GR . P B 2
H56E H 1.310755 -0.365429 -0.025366 0.143 Uiso 0.41(2) 1 calc GR . P B 2
H56F H 1.348207 -0.274826 -0.029745 0.143 Uiso 0.41(2) 1 calc GR . P B 2
C55A C 0.928(3) -0.2225(18) 0.0647(17) 0.062(8) Uiso 0.59(2) 1 d . . P B 1
H55A H 0.943404 -0.215402 0.110886 0.075 Uiso 0.59(2) 1 calc R . P B 1
C51A C 0.795(3) -0.1915(15) -0.0429(12) 0.055(5) Uiso 0.59(2) 1 d . . P B 1
H51A H 0.713614 -0.163457 -0.071269 0.066 Uiso 0.59(2) 1 calc R . P B 1
C52A C 0.918(2) -0.2214(14) -0.0774(11) 0.049(4) Uiso 0.59(2) 1 d . . P B 1
H52A H 0.915752 -0.217608 -0.127600 0.059 Uiso 0.59(2) 1 calc R . P B 1
C54A C 1.054(3) -0.2551(16) 0.0285(14) 0.051(6) Uiso 0.59(2) 1 d . . P B 1
H54A H 1.143730 -0.275393 0.054300 0.061 Uiso 0.59(2) 1 calc R . P B 1
C53A C 1.048(3) -0.2577(14) -0.0381(12) 0.047(5) Uiso 0.59(2) 1 d . . P B 1
C3B C 0.0810(14) 0.3183(9) 0.3972(8) 0.033(3) Uiso 0.737(19) 1 d . . P A 2
C4A C 0.062(4) 0.281(3) 0.424(2) 0.032(7) Uiso 0.263(19) 1 d . . P A 1
H4A H 0.131190 0.272913 0.461912 0.038 Uiso 0.263(19) 1 calc R . P A 1
C5A C -0.066(4) 0.230(2) 0.425(2) 0.033(8) Uiso 0.263(19) 1 d . . P A 1
H5A H -0.095661 0.194427 0.470923 0.039 Uiso 0.263(19) 1 calc R . P A 1
N1B N -0.1434(11) 0.2037(7) 0.3936(7) 0.025(2) Uiso 0.737(19) 1 d . . P A 2
C1B C -0.1229(15) 0.2753(8) 0.3373(8) 0.036(3) Uiso 0.737(19) 1 d . . P A 2
H1B H -0.185631 0.284674 0.296670 0.043 Uiso 0.737(19) 1 calc R . P A 2
C2B C -0.0123(19) 0.3347(9) 0.3380(9) 0.048(4) Uiso 0.737(19) 1 d . . P A 2
H2B H -0.003150 0.382996 0.299781 0.057 Uiso 0.737(19) 1 calc R . P A 2
C6A C 0.184(8) 0.414(4) 0.333(4) 0.080(17) Uiso 0.263(19) 1 d . . P A 1
H6A H 0.193146 0.446184 0.284559 0.096 Uiso 0.263(19) 1 calc R . P A 1
C7A C 0.277(4) 0.427(2) 0.385(3) 0.038(8) Uiso 0.263(19) 1 d . . P A 1
H7A H 0.270301 0.395817 0.434058 0.046 Uiso 0.263(19) 1 calc R . P A 1
O7 O -0.6003(10) 0.1462(5) 0.2061(5) 0.0545(19) Uani 1 1 d . . . . .
O8 O -0.7407(10) 0.1916(7) 0.3256(6) 0.070(3) Uani 1 1 d . . . . .
O9 O -0.6241(15) 0.3093(7) 0.2006(7) 0.090(3) Uani 1 1 d . . . . .


_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 N2 2.209(7) . ?
Re1 C59 1.935(11) . ?
Re1 N1A 2.31(3) . ?
Re1 C58 1.945(10) . ?
Re1 C57 1.904(11) . ?
Re1 O6 2.171(7) . ?
Re1 N1B 2.183(9) . ?
Re2 O6 1.751(7) . ?
Re2 O7 1.699(8) . ?
Re2 O8 1.734(9) . ?
Re2 O9 1.658(12) . ?
N2 C33 1.336(11) . ?
N2 C29 1.341(12) . ?
C59 O5 1.122(12) . ?
O3 C57 1.160(13) . ?
C37 C42 1.432(13) . ?
C37 C36 1.413(17) . ?
C37 C38 1.442(17) . ?
O4 C58 1.129(12) . ?
N1A C1A 1.32(6) . ?
N1A C5A 1.34(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.405(13) . ?
C32 C33 1.381(12) . ?
C31 C30 1.385(13) . ?
C31 C34 1.456(13) . ?
C13 H13 0.9300 . ?
C13 C12 1.351(16) . ?
C13 C14 1.434(16) . ?
C30 H30 0.9300 . ?
C30 C29 1.381(13) . ?
C33 H33 0.9300 . ?
C42 C41 1.426(19) . ?
C42 C43 1.416(19) . ?
C34 H34 0.9300 . ?
C34 C35 1.331(14) . ?
C36 C35 1.485(14) . ?
C36 C49 1.422(17) . ?
C16 C17 1.430(14) . ?
C16 C15 1.410(15) . ?
C16 C21 1.423(14) . ?
C26 H26 0.9300 . ?
C26 C27 1.406(14) . ?
C26 C25 1.377(16) . ?
C41 H41 0.9300 . ?
C41 C40 1.350(19) . ?
O1 C25 1.370(13) . ?
O1 C28 1.453(16) . ?
C12 H12 0.9300 . ?
C12 C11 1.423(17) . ?
C29 H29 0.9300 . ?
C22 C27 1.389(15) . ?
C22 C15 1.483(14) . ?
C22 C23 1.400(16) . ?
C27 H27 0.9300 . ?
C35 H35 0.9300 . ?
C49 C48 1.438(18) . ?
C49 C44 1.425(15) . ?
C40 H40 0.9300 . ?
C40 C39 1.415(15) . ?
C14 C15 1.418(14) . ?
C14 C9 1.437(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(17) . ?
C39 H39 0.9300 . ?
C39 C38 1.356(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.361(17) . ?
C21 C20 1.434(16) . ?
C21 C8 1.410(15) . ?
C38 H38 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.358(18) . ?
C5B H5B 0.9300 . ?
C5B C4B 1.362(17) . ?
C5B N1B 1.334(16) . ?
C48 H48 0.9300 . ?
C48 C47 1.380(19) . ?
C25 C24 1.388(18) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.46(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.405(18) . ?
C10 H10 0.9300 . ?
C10 C9 1.416(15) . ?
C20 H20 0.9300 . ?
C20 C19 1.345(18) . ?
C47 H47 0.9300 . ?
C47 C46 1.42(2) . ?
C4B H4B 0.9300 . ?
C4B C3B 1.415(18) . ?
C19 H19 0.9300 . ?
C24 H24 0.9300 . ?
C8 C9 1.425(16) . ?
C8 C7B 1.510(19) . ?
C8 C7A 1.48(4) . ?
C50 C43 1.506(14) . ?
C50 C55B 1.43(3) . ?
C50 C51B 1.43(3) . ?
C50 C55A 1.36(3) . ?
C50 C51A 1.41(2) . ?
C44 C43 1.406(19) . ?
C44 C45 1.42(2) . ?
C54B H54B 0.9300 . ?
C54B C55B 1.35(4) . ?
C54B C53B 1.53(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.35(2) . ?
C55B H55B 0.9300 . ?
C46 H46 0.9300 . ?
C7B H7B 0.9300 . ?
C7B C6B 1.34(2) . ?
C51B H51B 0.9300 . ?
C51B C52B 1.44(4) . ?
C53B C52B 1.30(5) . ?
C53B O2B 1.56(5) . ?
C52B H52B 0.9300 . ?
C3A C2A 1.51(7) . ?
C3A C4A 1.49(6) . ?
C3A C6A 1.41(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C2A H2A 0.9300 . ?
C6B H6B 0.9300 . ?
C6B C3B 1.510(18) . ?
O2B C56B 1.56(6) . ?
C56A H56A 0.9600 . ?
C56A H56B 0.9600 . ?
C56A H56C 0.9600 . ?
C56A O2A 1.55(4) . ?
O2A C53A 1.32(3) . ?
C56B H56D 0.9600 . ?
C56B H56E 0.9600 . ?
C56B H56F 0.9600 . ?
C55A H55A 0.9300 . ?
C55A C54A 1.41(4) . ?
C51A H51A 0.9300 . ?
C51A C52A 1.36(3) . ?
C52A H52A 0.9300 . ?
C52A C53A 1.39(3) . ?
C54A H54A 0.9300 . ?
C54A C53A 1.27(3) . ?
C3B C2B 1.36(2) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.41(5) . ?
C5A H5A 0.9300 . ?
N1B C1B 1.381(16) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.40(2) . ?
C2B H2B 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.36(8) . ?
C7A H7A 0.9300 . ?

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
N2 Re1 N1A 82.6(6) . . ?
C59 Re1 N2 91.2(3) . . ?
C59 Re1 N1A 168.0(8) . . ?
C59 Re1 C58 89.7(4) . . ?
C59 Re1 O6 94.4(3) . . ?
C59 Re1 N1B 176.6(4) . . ?
C58 Re1 N2 178.1(4) . . ?
C58 Re1 N1A 96.3(7) . . ?
C58 Re1 O6 93.4(4) . . ?
C58 Re1 N1B 93.3(4) . . ?
C57 Re1 N2 91.6(3) . . ?
C57 Re1 C59 85.9(4) . . ?
C57 Re1 N1A 104.4(8) . . ?
C57 Re1 C58 90.1(4) . . ?
C57 Re1 O6 176.5(3) . . ?
C57 Re1 N1B 92.3(4) . . ?
O6 Re1 N2 84.8(3) . . ?
O6 Re1 N1A 74.9(8) . . ?
O6 Re1 N1B 87.2(4) . . ?
N1B Re1 N2 85.9(3) . . ?
O7 Re2 O6 108.7(4) . . ?
O7 Re2 O8 107.8(4) . . ?
O8 Re2 O6 109.7(4) . . ?
O9 Re2 O6 110.0(5) . . ?
O9 Re2 O7 110.6(5) . . ?
O9 Re2 O8 110.0(6) . . ?
C33 N2 Re1 119.0(6) . . ?
C33 N2 C29 118.0(8) . . ?
C29 N2 Re1 121.9(6) . . ?
O5 C59 Re1 175.8(8) . . ?
C42 C37 C38 117.3(11) . . ?
C36 C37 C42 121.6(12) . . ?
C36 C37 C38 121.1(9) . . ?
C1A N1A Re1 122(3) . . ?
C1A N1A C5A 118(3) . . ?
C5A N1A Re1 119(2) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C33 C32 C31 119.5(8) . . ?
O4 C58 Re1 178.0(11) . . ?
C32 C31 C34 122.3(8) . . ?
C30 C31 C32 116.8(8) . . ?
C30 C31 C34 120.9(8) . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 122.0(11) . . ?
C14 C13 H13 119.0 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.2(9) . . ?
C29 C30 H30 119.9 . . ?
N2 C33 C32 122.8(8) . . ?
N2 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C41 C42 C37 118.6(12) . . ?
C43 C42 C37 118.2(12) . . ?
C43 C42 C41 123.1(10) . . ?
C31 C34 H34 118.0 . . ?
C35 C34 C31 124.1(9) . . ?
C35 C34 H34 118.0 . . ?
C37 C36 C35 117.6(11) . . ?
C37 C36 C49 119.0(9) . . ?
C49 C36 C35 123.4(11) . . ?
C15 C16 C17 120.3(10) . . ?
C15 C16 C21 120.9(9) . . ?
C21 C16 C17 118.8(10) . . ?
O3 C57 Re1 178.4(10) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C25 C26 C27 117.9(11) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 C42 121.5(10) . . ?
C40 C41 H41 119.2 . . ?
C25 O1 C28 116.8(10) . . ?
C13 C12 H12 120.5 . . ?
C13 C12 C11 119.1(12) . . ?
C11 C12 H12 120.5 . . ?
N2 C29 C30 122.5(9) . . ?
N2 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C27 C22 C15 120.8(9) . . ?
C27 C22 C23 117.8(10) . . ?
C23 C22 C15 121.4(10) . . ?
C26 C27 H27 119.0 . . ?
C22 C27 C26 122.0(10) . . ?
C22 C27 H27 119.0 . . ?
C34 C35 C36 127.1(10) . . ?
C34 C35 H35 116.5 . . ?
C36 C35 H35 116.5 . . ?
C36 C49 C48 121.1(10) . . ?
C36 C49 C44 120.0(11) . . ?
C44 C49 C48 118.8(12) . . ?
C41 C40 H40 119.5 . . ?
C41 C40 C39 120.9(12) . . ?
C39 C40 H40 119.5 . . ?
C13 C14 C9 117.8(9) . . ?
C15 C14 C13 121.9(9) . . ?
C15 C14 C9 120.3(10) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(11) . . ?
C18 C17 H17 119.6 . . ?
C40 C39 H39 120.3 . . ?
C38 C39 C40 119.5(12) . . ?
C38 C39 H39 120.3 . . ?
C16 C15 C22 120.8(9) . . ?
C16 C15 C14 119.3(9) . . ?
C14 C15 C22 119.7(9) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(12) . . ?
C24 C23 H23 119.6 . . ?
C16 C21 C20 118.3(10) . . ?
C8 C21 C16 120.0(10) . . ?
C8 C21 C20 121.7(10) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.1(9) . . ?
C39 C38 H38 118.9 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.4(11) . . ?
C10 C11 H11 119.3 . . ?
C4B C5B H5B 116.7 . . ?
N1B C5B H5B 116.7 . . ?
N1B C5B C4B 126.5(13) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 C49 120.9(12) . . ?
C47 C48 H48 119.6 . . ?
C26 C25 C24 120.8(10) . . ?
O1 C25 C26 123.1(11) . . ?
O1 C25 C24 116.1(10) . . ?
N1A C1A H1A 119.1 . . ?
N1A C1A C2A 122(5) . . ?
C2A C1A H1A 119.1 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.5(11) . . ?
C19 C18 H18 120.3 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.7(10) . . ?
C9 C10 H10 119.6 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.9(11) . . ?
C19 C20 H20 119.6 . . ?
C48 C47 H47 120.5 . . ?
C48 C47 C46 118.9(15) . . ?
C46 C47 H47 120.5 . . ?
C5B C4B H4B 122.0 . . ?
C5B C4B C3B 116.0(12) . . ?
C3B C4B H4B 122.0 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(12) . . ?
C20 C19 H19 119.1 . . ?
C23 C24 C25 120.7(11) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C21 C8 C9 119.9(10) . . ?
C21 C8 C7B 115.9(11) . . ?
C21 C8 C7A 131.3(18) . . ?
C9 C8 C7B 123.9(10) . . ?
C9 C8 C7A 106.4(18) . . ?
C10 C9 C14 118.8(11) . . ?
C10 C9 C8 121.7(10) . . ?
C8 C9 C14 119.5(9) . . ?
C55B C50 C43 117.6(13) . . ?
C55B C50 C51B 120.0(16) . . ?
C51B C50 C43 117.5(14) . . ?
C55A C50 C43 121.9(15) . . ?
C55A C50 C51A 111.6(18) . . ?
C51A C50 C43 123.1(12) . . ?
C43 C44 C49 120.0(12) . . ?
C43 C44 C45 121.9(11) . . ?
C45 C44 C49 118.1(13) . . ?
C42 C43 C50 116.8(12) . . ?
C44 C43 C42 121.2(10) . . ?
C44 C43 C50 122.0(13) . . ?
C55B C54B H54B 121.8 . . ?
C55B C54B C53B 116(3) . . ?
C53B C54B H54B 121.8 . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 121.9(12) . . ?
C46 C45 H45 119.0 . . ?
C50 C55B H55B 121.2 . . ?
C54B C55B C50 118(2) . . ?
C54B C55B H55B 121.2 . . ?
C47 C46 H46 119.4 . . ?
C45 C46 C47 121.3(14) . . ?
C45 C46 H46 119.4 . . ?
C8 C7B H7B 118.3 . . ?
C6B C7B C8 123.4(15) . . ?
C6B C7B H7B 118.3 . . ?
C50 C51B H51B 120.9 . . ?
C50 C51B C52B 118(2) . . ?
C52B C51B H51B 120.9 . . ?
C54B C53B O2B 120(3) . . ?
C52B C53B C54B 126(3) . . ?
C52B C53B O2B 113(3) . . ?
C51B C52B H52B 122.0 . . ?
C53B C52B C51B 116(3) . . ?
C53B C52B H52B 122.0 . . ?
C4A C3A C2A 117(4) . . ?
C6A C3A C2A 112(4) . . ?
C6A C3A C4A 129(5) . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1A C2A C3A 117(4) . . ?
C1A C2A H2A 121.5 . . ?
C3A C2A H2A 121.5 . . ?
Re2 O6 Re1 128.1(4) . . ?
C7B C6B H6B 117.4 . . ?
C7B C6B C3B 125.2(14) . . ?
C3B C6B H6B 117.4 . . ?
C56B O2B C53B 121(3) . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
O2A C56A H56A 109.5 . . ?
O2A C56A H56B 109.5 . . ?
O2A C56A H56C 109.5 . . ?
C53A O2A C56A 109(2) . . ?
O2B C56B H56D 109.5 . . ?
O2B C56B H56E 109.5 . . ?
O2B C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C50 C55A H55A 118.8 . . ?
C50 C55A C54A 122(2) . . ?
C54A C55A H55A 118.8 . . ?
C50 C51A H51A 118.6 . . ?
C52A C51A C50 122.9(19) . . ?
C52A C51A H51A 118.6 . . ?
C51A C52A H52A 119.9 . . ?
C51A C52A C53A 120(2) . . ?
C53A C52A H52A 119.9 . . ?
C55A C54A H54A 118.9 . . ?
C53A C54A C55A 122(2) . . ?
C53A C54A H54A 118.9 . . ?
O2A C53A C52A 129(2) . . ?
C54A C53A O2A 112(2) . . ?
C54A C53A C52A 118(2) . . ?
C4B C3B C6B 116.0(11) . . ?
C2B C3B C4B 121.6(13) . . ?
C2B C3B C6B 122.4(14) . . ?
C3A C4A H4A 123.9 . . ?
C5A C4A C3A 112(3) . . ?
C5A C4A H4A 123.9 . . ?
N1A C5A C4A 129(3) . . ?
N1A C5A H5A 115.4 . . ?
C4A C5A H5A 115.4 . . ?
C5B N1B Re1 124.0(9) . . ?
C5B N1B C1B 115.4(10) . . ?
C1B N1B Re1 120.6(9) . . ?
N1B C1B H1B 118.3 . . ?
N1B C1B C2B 123.5(13) . . ?
C2B C1B H1B 118.3 . . ?
C3B C2B C1B 116.9(14) . . ?
C3B C2B H2B 121.5 . . ?
C1B C2B H2B 121.5 . . ?
C3A C6A H6A 120.3 . . ?
C7A C6A C3A 119(6) . . ?
C7A C6A H6A 120.3 . . ?
C8 C7A H7A 122.0 . . ?
C6A C7A C8 116(4) . . ?
C6A C7A H7A 122.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 N2 C33 C32 167.9(8) . . . . ?
Re1 N2 C29 C30 -166.5(7) . . . . ?
Re1 N1A C1A C2A 177(3) . . . . ?
Re1 N1A C5A C4A 169(3) . . . . ?
Re1 N1B C1B C2B 178.7(11) . . . . ?
C37 C42 C41 C40 -0.1(16) . . . . ?
C37 C42 C43 C50 -177.4(9) . . . . ?
C37 C42 C43 C44 1.1(15) . . . . ?
C37 C36 C35 C34 121.9(13) . . . . ?
C37 C36 C49 C48 -179.8(10) . . . . ?
C37 C36 C49 C44 0.7(15) . . . . ?
N1A C1A C2A C3A 13(7) . . . . ?
C32 C31 C30 C29 -3.5(14) . . . . ?
C32 C31 C34 C35 -11.0(16) . . . . ?
C31 C32 C33 N2 -2.6(15) . . . . ?
C31 C30 C29 N2 0.4(15) . . . . ?
C31 C34 C35 C36 -178.6(11) . . . . ?
C13 C12 C11 C10 0.2(18) . . . . ?
C13 C14 C15 C16 176.9(10) . . . . ?
C13 C14 C15 C22 1.6(15) . . . . ?
C13 C14 C9 C10 0.0(15) . . . . ?
C13 C14 C9 C8 -178.8(10) . . . . ?
C30 C31 C34 C35 169.8(11) . . . . ?
C33 N2 C29 C30 1.7(14) . . . . ?
C33 C32 C31 C30 4.5(14) . . . . ?
C33 C32 C31 C34 -174.7(9) . . . . ?
C42 C37 C36 C35 176.2(9) . . . . ?
C42 C37 C36 C49 -1.5(15) . . . . ?
C42 C37 C38 C39 -0.2(15) . . . . ?
C42 C41 C40 C39 1.3(16) . . . . ?
C34 C31 C30 C29 175.8(9) . . . . ?
C36 C37 C42 C41 177.5(9) . . . . ?
C36 C37 C42 C43 0.5(15) . . . . ?
C36 C37 C38 C39 -178.1(9) . . . . ?
C36 C49 C48 C47 179.8(11) . . . . ?
C36 C49 C44 C43 0.9(15) . . . . ?
C36 C49 C44 C45 -179.6(10) . . . . ?
C16 C17 C18 C19 -0.6(19) . . . . ?
C16 C21 C20 C19 -2.8(19) . . . . ?
C16 C21 C8 C9 -2.7(17) . . . . ?
C16 C21 C8 C7B 172.1(11) . . . . ?
C16 C21 C8 C7A -163(2) . . . . ?
C26 C25 C24 C23 2(2) . . . . ?
C41 C42 C43 C50 5.8(15) . . . . ?
C41 C42 C43 C44 -175.7(10) . . . . ?
C41 C40 C39 C38 -1.9(16) . . . . ?
O1 C25 C24 C23 -177.7(13) . . . . ?
C12 C13 C14 C15 -177.7(10) . . . . ?
C12 C13 C14 C9 2.7(16) . . . . ?
C12 C11 C10 C9 2.5(19) . . . . ?
C29 N2 C33 C32 -0.6(14) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C27 C26 C25 O1 177.1(11) . . . . ?
C27 C26 C25 C24 -3.1(18) . . . . ?
C27 C22 C15 C16 -65.5(14) . . . . ?
C27 C22 C15 C14 109.7(12) . . . . ?
C27 C22 C23 C24 -1.2(19) . . . . ?
C35 C36 C49 C48 2.6(16) . . . . ?
C35 C36 C49 C44 -176.8(10) . . . . ?
C49 C36 C35 C34 -60.5(17) . . . . ?
C49 C48 C47 C46 -0.3(18) . . . . ?
C49 C44 C43 C42 -1.8(16) . . . . ?
C49 C44 C43 C50 176.6(10) . . . . ?
C49 C44 C45 C46 -0.1(17) . . . . ?
C40 C39 C38 C37 1.3(15) . . . . ?
C14 C13 C12 C11 -2.8(17) . . . . ?
C17 C16 C15 C22 -3.5(16) . . . . ?
C17 C16 C15 C14 -178.8(10) . . . . ?
C17 C16 C21 C20 3.0(16) . . . . ?
C17 C16 C21 C8 -178.1(11) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C15 C16 C17 C18 179.7(11) . . . . ?
C15 C16 C21 C20 -178.1(11) . . . . ?
C15 C16 C21 C8 0.8(17) . . . . ?
C15 C22 C27 C26 -180.0(10) . . . . ?
C15 C22 C23 C24 179.2(12) . . . . ?
C15 C14 C9 C10 -179.6(10) . . . . ?
C15 C14 C9 C8 1.6(16) . . . . ?
C23 C22 C27 C26 0.4(16) . . . . ?
C23 C22 C15 C16 114.1(13) . . . . ?
C23 C22 C15 C14 -70.6(14) . . . . ?
C21 C16 C17 C18 -1.4(17) . . . . ?
C21 C16 C15 C22 177.6(10) . . . . ?
C21 C16 C15 C14 2.3(16) . . . . ?
C21 C20 C19 C18 1(2) . . . . ?
C21 C8 C9 C14 1.5(16) . . . . ?
C21 C8 C9 C10 -177.2(11) . . . . ?
C21 C8 C7B C6B 128.0(14) . . . . ?
C21 C8 C7A C6A -65(5) . . . . ?
C38 C37 C42 C41 -0.5(14) . . . . ?
C38 C37 C42 C43 -177.4(9) . . . . ?
C38 C37 C36 C35 -5.9(14) . . . . ?
C38 C37 C36 C49 176.4(9) . . . . ?
C11 C10 C9 C14 -2.5(17) . . . . ?
C11 C10 C9 C8 176.2(11) . . . . ?
C5B C4B C3B C6B -179.2(11) . . . . ?
C5B C4B C3B C2B -1.1(19) . . . . ?
C5B N1B C1B C2B -2.8(18) . . . . ?
C48 C49 C44 C43 -178.6(10) . . . . ?
C48 C49 C44 C45 1.0(15) . . . . ?
C48 C47 C46 C45 1(2) . . . . ?
C25 C26 C27 C22 1.7(16) . . . . ?
C1A N1A C5A C4A 4(6) . . . . ?
C20 C21 C8 C9 176.1(11) . . . . ?
C20 C21 C8 C7B -9.1(17) . . . . ?
C20 C21 C8 C7A 16(3) . . . . ?
C4B C5B N1B Re1 -179.6(10) . . . . ?
C4B C5B N1B C1B 2.0(18) . . . . ?
C4B C3B C2B C1B 0(2) . . . . ?
C8 C21 C20 C19 178.3(13) . . . . ?
C8 C7B C6B C3B 178.9(12) . . . . ?
C9 C14 C15 C16 -3.5(15) . . . . ?
C9 C14 C15 C22 -178.8(10) . . . . ?
C9 C8 C7B C6B -57.5(19) . . . . ?
C9 C8 C7A C6A 133(4) . . . . ?
C50 C51B C52B C53B 15(4) . . . . ?
C50 C55A C54A C53A 8(4) . . . . ?
C50 C51A C52A C53A -5(4) . . . . ?
C44 C49 C48 C47 -0.8(17) . . . . ?
C44 C45 C46 C47 -1(2) . . . . ?
C43 C42 C41 C40 176.7(10) . . . . ?
C43 C50 C55B C54B -180(2) . . . . ?
C43 C50 C51B C52B 175(2) . . . . ?
C43 C50 C55A C54A -178(2) . . . . ?
C43 C50 C51A C52A 176.1(19) . . . . ?
C43 C44 C45 C46 179.5(11) . . . . ?
C54B C53B C52B C51B 3(6) . . . . ?
C54B C53B O2B C56B 14(5) . . . . ?
C45 C44 C43 C42 178.6(10) . . . . ?
C45 C44 C43 C50 -2.9(16) . . . . ?
C55B C50 C43 C42 96.7(18) . . . . ?
C55B C50 C43 C44 -81.7(19) . . . . ?
C55B C50 C51B C52B -30(3) . . . . ?
C55B C54B C53B C52B -7(6) . . . . ?
C55B C54B C53B O2B 159(3) . . . . ?
C7B C8 C9 C14 -172.8(12) . . . . ?
C7B C8 C9 C10 8.5(18) . . . . ?
C7B C6B C3B C4B 164.4(13) . . . . ?
C7B C6B C3B C2B -14(2) . . . . ?
C51B C50 C43 C42 -108.1(18) . . . . ?
C51B C50 C43 C44 73.4(19) . . . . ?
C51B C50 C55B C54B 26(4) . . . . ?
C53B C54B C55B C50 -8(4) . . . . ?
C52B C53B O2B C56B -178(3) . . . . ?
C3A C4A C5A N1A 16(5) . . . . ?
C3A C6A C7A C8 -180(4) . . . . ?
C28 O1 C25 C26 1.8(17) . . . . ?
C28 O1 C25 C24 -178.1(12) . . . . ?
C2A C3A C4A C5A -19(5) . . . . ?
C2A C3A C6A C7A -176(5) . . . . ?
C6B C3B C2B C1B 178.3(12) . . . . ?
O2B C53B C52B C51B -163(3) . . . . ?
C56A O2A C53A C52A 10(4) . . . . ?
C56A O2A C53A C54A -172(2) . . . . ?
C55A C50 C43 C42 80(2) . . . . ?
C55A C50 C43 C44 -99(2) . . . . ?
C55A C50 C51A C52A 17(3) . . . . ?
C55A C54A C53A O2A -174(2) . . . . ?
C55A C54A C53A C52A 5(4) . . . . ?
C51A C50 C43 C42 -78(2) . . . . ?
C51A C50 C43 C44 103.9(19) . . . . ?
C51A C50 C55A C54A -18(4) . . . . ?
C51A C52A C53A O2A 172(2) . . . . ?
C51A C52A C53A C54A -6(4) . . . . ?
C4A C3A C2A C1A 7(6) . . . . ?
C4A C3A C6A C7A -14(8) . . . . ?
C5A N1A C1A C2A -19(6) . . . . ?
N1B C5B C4B C3B -0.1(19) . . . . ?
N1B C1B C2B C3B 2(2) . . . . ?
C6A C3A C2A C1A 172(5) . . . . ?
C6A C3A C4A C5A 179(5) . . . . ?
C7A C8 C9 C14 166.0(19) . . . . ?
C7A C8 C9 C10 -13(2) . . . . ?
O7 Re2 O6 Re1 -76.6(6) . . . . ?
O8 Re2 O6 Re1 41.1(6) . . . . ?
O9 Re2 O6 Re1 162.2(6) . . . . ?

_platon_squeeze_details          ?
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
_platon_squeeze_void_content
1 -0.009 0.500 0.000 210 54 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.982
_oxdiff_exptl_absorpt_empirical_full_min 0.496

# start Validation Reply Form
_vrf_PLAT201_exp_567_re-an-4py-dec_sq 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         15 Report
RESPONSE:  All carbon bonded hydrogens have been placed at
calculated position. The structure has two highly disordered centers in the
ligand molecules which are coordinated to one of the metal centers (Re1).
C20 forms part of the disordered ligand moiety which is 2.4 A away from
the nearest disordered atom C7.
;
_vrf_PLAT097_exp_567_re-an-4py-dec_sq 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      10.12 eA-3   
RESPONSE: The residual density appears near Re2 at a distance 
of 0.976 A.  
;
# end Validation Reply Form
