# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1857914'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

_audit_creation_date             2018-07-07T02:57:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C52 H34 Co2 N20 O19 U4'
_chemical_formula_sum            'C52 H34 Co2 N20 O19 U4'
_chemical_formula_weight         2312.97

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_Int_Tables_number      56
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'x-1/2, y-1/2, -z'

_cell_length_a                   15.295(10)
_cell_length_b                   15.702(11)
_cell_length_c                   12.864(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3090(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22518
_cell_measurement_theta_min      2.442
_cell_measurement_theta_max      24.947
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    2.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120

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

_exptl_absorpt_coefficient_mu    11.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_number            22518
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.442
_diffrn_reflns_theta_max         24.947
_diffrn_reflns_theta_full        24.947
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             2688
_reflns_number_gt                2193
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   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)+(0.0183P)²+64.0124P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2688
_refine_ls_number_parameters     226
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.298
_refine_diff_density_min         -2.435
_refine_diff_density_rms         0.194

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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_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
U1 U 0.38312(3) 0.21473(2) 0.80139(3) 0.01958(13) Uani 1 1 d . . . . .
Co1 Co 0.5 0.5 1 0.0123(4) Uani 1 2 d S . P . .
O3 O 0.25 0.25 0.8799(8) 0.022(2) Uani 1 2 d DS T P . .
O5 O 0.7866(5) 0.5952(4) 0.2137(6) 0.0241(17) Uani 1 1 d . . . . .
O2 O 0.3489(5) 0.2617(5) 0.6825(6) 0.0311(19) Uani 1 1 d . . . . .
O4 O 0.5255(5) 0.2594(5) 0.7633(6) 0.0256(18) Uani 1 1 d . . . . .
N3 N 0.6589(7) 0.3856(7) 0.9718(11) 0.052(3) Uani 1 1 d . . . . .
O1 O 0.4217(5) 0.1674(5) 0.9197(6) 0.0289(18) Uani 1 1 d . . . . .
C2 C 0.5265(6) 0.5592(6) 0.8746(8) 0.014(2) Uani 1 1 d . . . . .
N1 N 0.4028(6) 0.3592(6) 0.8863(7) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.5791(12) 0.2715(8) 0.5949(12) 0.064(5) Uani 1 1 d . . . . .
H4 H 0.5779 0.2125 0.5891 0.077 Uiso 1 1 calc R U . . .
C5 C 0.6098(11) 0.3196(8) 0.5132(10) 0.054(4) Uani 1 1 d . . . . .
H5 H 0.6278 0.293 0.4523 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5534(11) 0.3911(8) 0.6911(11) 0.058(5) Uani 1 1 d . . . . .
H8 H 0.5329 0.4165 0.7517 0.069 Uiso 1 1 calc R U . . .
C1 C 0.4360(7) 0.4150(6) 0.9290(7) 0.016(2) Uani 1 1 d . . . . .
C10 C 0.6543(8) 0.4346(7) 0.3330(8) 0.028(3) Uani 1 1 d . . . . .
H10 H 0.6237 0.386 0.3135 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6015(8) 0.4306(7) 0.9820(9) 0.026(3) Uani 1 1 d . . . . .
C7 C 0.5853(10) 0.4406(8) 0.6129(11) 0.050(4) Uani 1 1 d . . . . .
H7 H 0.5875 0.4993 0.6222 0.06 Uiso 1 1 calc R U . . .
C12 C 0.7438(7) 0.5797(6) 0.3869(8) 0.018(2) Uani 1 1 d . . . . .
H12 H 0.7755 0.628 0.405 0.021 Uiso 1 1 calc R U . . .
N2 N 0.5448(6) 0.5978(5) 0.8046(7) 0.027(2) Uani 1 1 d . . . . .
C9 C 0.6550(7) 0.4605(6) 0.4376(8) 0.020(2) Uani 1 1 d . . . . .
N4 N 0.5513(6) 0.3081(5) 0.6818(7) 0.024(2) Uani 1 1 d . . . . .
C11 C 0.6992(8) 0.4814(7) 0.2590(9) 0.028(3) Uani 1 1 d . . . . .
H11 H 0.6993 0.4633 0.1901 0.034 Uiso 1 1 calc R U . . .
N5 N 0.7426(6) 0.5529(5) 0.2855(6) 0.0194(19) Uani 1 1 d . . . . .
C6 C 0.6141(7) 0.4072(6) 0.5214(8) 0.022(2) Uani 1 1 d . . . . .
C13 C 0.6983(7) 0.5356(6) 0.4622(8) 0.020(2) Uani 1 1 d . . . . .
H13 H 0.6966 0.5564 0.5299 0.024 Uiso 1 1 calc R U . . .
O1S O 0.75 0.25 0.326(3) 0.087(12) Uani 0.5 2 d S T P . .
H3 H 0.25 0.25 0.9494(18) 0.07(7) Uiso 1 2 d DS . P . .



#----------------------------------------------------------------------------#
#                   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
U1 O2 1.777(8) . ?
U1 O1 1.794(8) . ?
U1 O3 2.339(5) . ?
U1 O4 2.340(7) . ?
U1 O5 2.396(7) 8_556 ?
U1 N1 2.536(9) . ?
U1 N2 2.538(9) 3_646 ?
Co1 C1 1.891(10) . ?
Co1 C1 1.891(10) 5_667 ?
Co1 C2 1.905(10) 5_667 ?
Co1 C2 1.905(10) . ?
Co1 C3 1.910(12) . ?
Co1 C3 1.910(12) 5_667 ?
O3 U1 2.340(5) 4 ?
O3 H3 0.89(2) . ?
O5 N5 1.322(10) . ?
O5 U1 2.396(7) 8_666 ?
O4 N4 1.356(11) . ?
N3 C3 1.135(15) . ?
C2 N2 1.122(13) . ?
N1 C1 1.152(13) . ?
C4 N4 1.327(15) . ?
C4 C5 1.377(17) . ?
C4 H4 0.93 . ?
C5 C6 1.381(15) . ?
C5 H5 0.93 . ?
C8 N4 1.309(15) . ?
C8 C7 1.362(17) . ?
C8 H8 0.93 . ?
C10 C11 1.385(15) . ?
C10 C9 1.406(15) . ?
C10 H10 0.93 . ?
C7 C6 1.362(17) . ?
C7 H7 0.93 . ?
C12 N5 1.370(12) . ?
C12 C13 1.379(14) . ?
C12 H12 0.93 . ?
N2 U1 2.538(9) 3_656 ?
C9 C13 1.389(14) . ?
C9 C6 1.501(14) . ?
C11 N5 1.348(13) . ?
C11 H11 0.93 . ?
C13 H13 0.93 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 177.9(4) . . ?
O2 U1 O3 91.0(3) . . ?
O1 U1 O3 91.1(3) . . ?
O2 U1 O4 88.2(3) . . ?
O1 U1 O4 89.7(3) . . ?
O3 U1 O4 146.0(2) . . ?
O2 U1 O5 94.2(3) . 8_556 ?
O1 U1 O5 87.0(3) . 8_556 ?
O3 U1 O5 71.59(19) . 8_556 ?
O4 U1 O5 142.3(3) . 8_556 ?
O2 U1 N1 92.0(3) . . ?
O1 U1 N1 88.1(3) . . ?
O3 U1 N1 72.9(2) . . ?
O4 U1 N1 73.2(3) . . ?
O5 U1 N1 144.0(3) 8_556 . ?
O2 U1 N2 88.0(3) . 3_646 ?
O1 U1 N2 90.7(3) . 3_646 ?
O3 U1 N2 141.4(2) . 3_646 ?
O4 U1 N2 72.6(3) . 3_646 ?
O5 U1 N2 70.0(3) 8_556 3_646 ?
N1 U1 N2 145.8(3) . 3_646 ?
C1 Co1 C1 180 . 5_667 ?
C1 Co1 C2 87.4(4) . 5_667 ?
C1 Co1 C2 92.6(4) 5_667 5_667 ?
C1 Co1 C2 92.6(4) . . ?
C1 Co1 C2 87.4(4) 5_667 . ?
C2 Co1 C2 180.0(3) 5_667 . ?
C1 Co1 C3 87.7(5) . . ?
C1 Co1 C3 92.3(5) 5_667 . ?
C2 Co1 C3 89.9(4) 5_667 . ?
C2 Co1 C3 90.1(4) . . ?
C1 Co1 C3 92.3(5) . 5_667 ?
C1 Co1 C3 87.7(5) 5_667 5_667 ?
C2 Co1 C3 90.1(4) 5_667 5_667 ?
C2 Co1 C3 89.9(4) . 5_667 ?
C3 Co1 C3 180.0(4) . 5_667 ?
U1 O3 U1 128.8(5) . 4 ?
U1 O3 H3 115.6(2) . . ?
U1 O3 H3 115.6(2) 4 . ?
N5 O5 U1 139.8(6) . 8_666 ?
N4 O4 U1 127.0(6) . . ?
N2 C2 Co1 175.6(9) . . ?
C1 N1 U1 159.7(8) . . ?
N4 C4 C5 121.0(11) . . ?
N4 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 120.3(12) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N4 C8 C7 120.6(12) . . ?
N4 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N1 C1 Co1 174.6(9) . . ?
C11 C10 C9 120.1(10) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
N3 C3 Co1 176.3(10) . . ?
C6 C7 C8 122.3(12) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
N5 C12 C13 120.5(9) . . ?
N5 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C2 N2 U1 158.5(8) . 3_656 ?
C13 C9 C10 117.8(9) . . ?
C13 C9 C6 120.6(10) . . ?
C10 C9 C6 121.5(10) . . ?
C8 N4 C4 120.0(10) . . ?
C8 N4 O4 119.8(9) . . ?
C4 N4 O4 120.0(9) . . ?
N5 C11 C10 120.7(10) . . ?
N5 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
O5 N5 C11 119.4(8) . . ?
O5 N5 C12 120.3(8) . . ?
C11 N5 C12 120.2(8) . . ?
C7 C6 C5 115.8(10) . . ?
C7 C6 C9 122.7(10) . . ?
C5 C6 C9 121.4(10) . . ?
C12 C13 C9 120.4(10) . . ?
C12 C13 H13 119.8 . . ?
C9 C13 H13 119.8 . . ?


# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1857917'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

_audit_creation_date             2018-07-24T18:09:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C26 H20 N10 O11 Pt U2'
_chemical_formula_sum            'C26 H20 N10 O11 Pt U2'
_chemical_formula_weight         1319.67

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.005(2)
_cell_length_b                   15.276(3)
_cell_length_c                   9.8911(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.734(4)
_cell_angle_gamma                90
_cell_volume                     1737.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4182
_cell_measurement_theta_min      3.426
_cell_measurement_theta_max      27.475
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192

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

_exptl_absorpt_coefficient_mu    13.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.209
_exptl_absorpt_correction_T_max  0.414
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_number            4182
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.426
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.972
_reflns_Friedel_coverage         0
_reflns_number_total             2015
_reflns_number_gt                1590
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   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)+(0.0469P)²+68.0115P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2015
_refine_ls_number_parameters     135
_refine_ls_number_restraints     19
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.844
_refine_diff_density_min         -1.27
_refine_diff_density_rms         0.275

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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_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
Pt1 Pt 0.5 0 0.5 0.0308(3) Uani 1 4 d S T P . .
U1 U 0.5 0.37382(4) 0.5 0.0318(2) Uani 1 2 d S T P . .
O2 O 0.4036(8) 0.3215(6) 0.2698(10) 0.046(2) Uani 1 1 d D . . . .
O3 O 0.4364(14) 0.5 0.3649(15) 0.059(4) Uani 1 2 d DS T P . .
N4 N 0.2913(8) 0.3223(7) 0.1970(11) 0.035(2) Uani 1 1 d . . . . .
O1 O 0.6303(8) 0.3692(6) 0.4526(11) 0.045(2) Uani 1 1 d . . . . .
C1 C 0.5 0.1316(11) 0.5 0.034(4) Uani 1 2 d S TU P . .
C6 C 0.0619(10) 0.3184(8) 0.0402(13) 0.035(3) Uani 1 1 d . . . . .
C5 C 0.0998(11) 0.2775(11) 0.1721(15) 0.050(4) Uani 1 1 d . . . . .
H5 H 0.0456 0.2476 0.2091 0.06 Uiso 1 1 calc R U . . .
C4 C 0.2149(12) 0.2803(11) 0.2481(16) 0.050(4) Uani 1 1 d . . . . .
H4 H 0.2403 0.2523 0.3375 0.06 Uiso 1 1 calc R U . . .
C8 C 0.2588(11) 0.3604(10) 0.0737(15) 0.043(3) Uani 1 1 d . . . . .
H8 H 0.3151 0.3899 0.0398 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3575(19) 0 0.334(2) 0.041(4) Uani 1 2 d S T P . .
C7 C 0.1446(12) 0.3588(10) -0.0084(14) 0.044(3) Uani 1 1 d . . . . .
H7 H 0.1232 0.3858 -0.0987 0.053 Uiso 1 1 calc R U . . .
C3 C 0.3978(19) 0 0.638(2) 0.044(5) Uani 1 2 d S T P . .
N3 N 0.344(2) 0 0.707(2) 0.070(6) Uani 1 2 d S T P . .
N2 N 0.2772(19) 0 0.241(2) 0.074(6) Uani 1 2 d DS T P . .
N1 N 0.5 0.2021(9) 0.5 0.051(5) Uani 1 2 d S TU P . .
O1S O 0.030(3) 0 0.132(4) 0.081(11) Uani 0.5 2 d DS TU P . .
H1B H 0.01(3) 0 0.216(17) 0.097 Uiso 0.5 2 d DS U P . .
H1A H 0.096(3) -0.031(6) 0.15(3) 0.097 Uiso 0.25 1 d D U P . .
H3A H 0.379(5) 0.5 0.407(7) 0.097 Uiso 1 2 d DS U P . .



#----------------------------------------------------------------------------#
#                   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
Pt1 C2 2.00(2) 5_656 ?
Pt1 C2 2.00(2) . ?
Pt1 C1 2.010(17) . ?
Pt1 C1 2.010(17) 5_656 ?
Pt1 C3 2.08(2) 5_656 ?
Pt1 C3 2.08(2) . ?
U1 O1 1.760(9) . ?
U1 O1 1.760(9) 2_656 ?
U1 O3 2.345(8) 5_666 ?
U1 O3 2.345(8) . ?
U1 O2 2.376(9) 2_656 ?
U1 O2 2.376(9) . ?
U1 N1 2.622(14) . ?
U1 U1 3.8551(14) 5_666 ?
U1 H3A 2.43(4) . ?
O2 N4 1.333(13) . ?
O3 U1 2.345(8) 5_666 ?
O3 H3A 0.900(5) . ?
N4 C8 1.306(17) . ?
N4 C4 1.332(17) . ?
C1 N1 1.08(2) . ?
C6 C7 1.368(18) . ?
C6 C5 1.399(19) . ?
C6 C6 1.47(2) 2 ?
C5 C4 1.371(18) . ?
C5 H5 0.95 . ?
C4 H4 0.95 . ?
C8 C7 1.378(18) . ?
C8 H8 0.95 . ?
C2 N2 1.13(3) . ?
C7 H7 0.95 . ?
C3 N3 1.07(2) . ?
O1S H1B 0.900(10) . ?
O1S H1A 0.900(10) . ?

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
C2 Pt1 C2 180 5_656 . ?
C2 Pt1 C1 90.000(2) 5_656 . ?
C2 Pt1 C1 90.000(2) . . ?
C2 Pt1 C1 90.000(2) 5_656 5_656 ?
C2 Pt1 C1 90.000(3) . 5_656 ?
C1 Pt1 C1 180 . 5_656 ?
C2 Pt1 C3 90.6(8) 5_656 5_656 ?
C2 Pt1 C3 89.4(8) . 5_656 ?
C1 Pt1 C3 90.000(3) . 5_656 ?
C1 Pt1 C3 90.0000(10) 5_656 5_656 ?
C2 Pt1 C3 89.4(8) 5_656 . ?
C2 Pt1 C3 90.6(8) . . ?
C1 Pt1 C3 90.0000(10) . . ?
C1 Pt1 C3 90.000(3) 5_656 . ?
C3 Pt1 C3 180.0(12) 5_656 . ?
O1 U1 O1 175.4(6) . 2_656 ?
O1 U1 O3 90.9(5) . 5_666 ?
O1 U1 O3 92.8(5) 2_656 5_666 ?
O1 U1 O3 92.8(5) . . ?
O1 U1 O3 90.9(5) 2_656 . ?
O3 U1 O3 69.4(6) 5_666 . ?
O1 U1 O2 91.0(4) . 2_656 ?
O1 U1 O2 87.5(4) 2_656 2_656 ?
O3 U1 O2 75.0(4) 5_666 2_656 ?
O3 U1 O2 144.3(4) . 2_656 ?
O1 U1 O2 87.5(4) . . ?
O1 U1 O2 91.0(4) 2_656 . ?
O3 U1 O2 144.3(4) 5_666 . ?
O3 U1 O2 75.0(4) . . ?
O2 U1 O2 140.7(5) 2_656 . ?
O1 U1 N1 87.7(3) . . ?
O1 U1 N1 87.7(3) 2_656 . ?
O3 U1 N1 145.3(3) 5_666 . ?
O3 U1 N1 145.3(3) . . ?
O2 U1 N1 70.4(2) 2_656 . ?
O2 U1 N1 70.4(2) . . ?
O1 U1 U1 92.3(3) . 5_666 ?
O1 U1 U1 92.3(3) 2_656 5_666 ?
O3 U1 U1 34.7(3) 5_666 5_666 ?
O3 U1 U1 34.7(3) . 5_666 ?
O2 U1 U1 109.6(2) 2_656 5_666 ?
O2 U1 U1 109.6(2) . 5_666 ?
N1 U1 U1 180 . 5_666 ?
O1 U1 H3A 114.3(5) . . ?
O1 U1 H3A 69.7(5) 2_656 . ?
O3 U1 H3A 67.9(15) 5_666 . ?
O3 U1 H3A 21.6(3) . . ?
O2 U1 H3A 134.6(14) 2_656 . ?
O2 U1 H3A 80.3(14) . . ?
N1 U1 H3A 142.6(14) . . ?
U1 U1 H3A 37.4(13) 5_666 . ?
N4 O2 U1 130.7(7) . . ?
U1 O3 U1 110.6(6) 5_666 . ?
U1 O3 H3A 84(3) 5_666 . ?
U1 O3 H3A 84(3) . . ?
C8 N4 C4 121.0(11) . . ?
C8 N4 O2 119.5(11) . . ?
C4 N4 O2 119.4(11) . . ?
N1 C1 Pt1 180 . . ?
C7 C6 C5 117.0(11) . . ?
C7 C6 C6 122.2(13) . 2 ?
C5 C6 C6 120.7(13) . 2 ?
C4 C5 C6 120.2(13) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N4 C4 C5 120.2(13) . . ?
N4 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N4 C8 C7 121.4(12) . . ?
N4 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
N2 C2 Pt1 180.0(19) . . ?
C6 C7 C8 120.1(12) . . ?
C6 C7 H7 120 . . ?
C8 C7 H7 120 . . ?
N3 C3 Pt1 179(2) . . ?
C1 N1 U1 180 . . ?


# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1857916'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

_audit_creation_date             2018-07-10T12:09:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C52 H34 Ir2 N20 O19 U4'
_chemical_formula_sum            'C52 H34 Ir2 N20 O19 U4'
_chemical_formula_weight         2579.51

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_Int_Tables_number      56
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   15.3955(13)
_cell_length_b                   15.9373(13)
_cell_length_c                   12.8288(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3147.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23232
_cell_measurement_theta_min      2.646
_cell_measurement_theta_max      25.681
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    2.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320

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

_exptl_absorpt_coefficient_mu    14.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_number            23232
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.646
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             2992
_reflns_number_gt                2302
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   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)+(0.0585P)²+38.4300P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2992
_refine_ls_number_parameters     226
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.097
_refine_diff_density_min         -2.55
_refine_diff_density_rms         0.275

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
Ir Ir -1.4442 7.9887 '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'
U U -9.6767 9.6646 '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_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
U1 U 0.38076(3) 0.21496(3) 0.79936(4) 0.02544(16) Uani 1 1 d . . . . .
Ir1 Ir 0.5 0.5 1 0.02050(18) Uani 1 2 d S . P . .
O3 O 0.25 0.25 0.8773(11) 0.033(3) Uani 1 2 d DS T P . .
O5 O 0.7861(6) 0.5966(5) 0.2158(7) 0.030(2) Uani 1 1 d . . . . .
O2 O 0.3478(7) 0.2562(7) 0.6783(8) 0.041(2) Uani 1 1 d . . . . .
O4 O 0.5224(6) 0.2612(6) 0.7595(7) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.6637(10) 0.3823(8) 0.9690(15) 0.065(5) Uani 1 1 d . . . . .
O1 O 0.4176(7) 0.1706(6) 0.9186(7) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.5284(8) 0.5617(8) 0.8653(10) 0.027(3) Uani 1 1 d . . . . .
N1 N 0.3993(7) 0.3558(7) 0.8813(9) 0.032(3) Uani 1 1 d . . . . .
C4 C 0.5761(15) 0.2741(9) 0.5911(13) 0.068(6) Uani 1 1 d . . . . .
H4 H 0.5754 0.2161 0.5837 0.081 Uiso 1 1 calc R U . . .
C5 C 0.6057(16) 0.3241(10) 0.5116(15) 0.078(8) Uani 1 1 d . . . . .
H5 H 0.6207 0.2993 0.4485 0.094 Uiso 1 1 calc R U . . .
C8 C 0.5550(14) 0.3924(9) 0.6914(14) 0.062(6) Uani 1 1 d . . . . .
H8 H 0.5386 0.4168 0.7543 0.074 Uiso 1 1 calc R U . . .
C1 C 0.4312(9) 0.4107(8) 0.9231(10) 0.027(3) Uani 1 1 d . . . . .
C10 C 0.6552(10) 0.4369(9) 0.3355(10) 0.036(3) Uani 1 1 d . . . . .
H10 H 0.6267 0.3879 0.3161 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6061(10) 0.4256(9) 0.9800(12) 0.039(4) Uani 1 1 d . . . . .
C7 C 0.5853(12) 0.4409(10) 0.6131(14) 0.059(5) Uani 1 1 d . . . . .
H7 H 0.5867 0.4988 0.6225 0.071 Uiso 1 1 calc R U . . .
C12 C 0.7424(9) 0.5805(7) 0.3895(10) 0.027(3) Uani 1 1 d . . . . .
H12 H 0.7721 0.6291 0.4078 0.032 Uiso 1 1 calc R U . . .
N2 N 0.5446(8) 0.5999(7) 0.7955(9) 0.035(3) Uani 1 1 d . . . . .
C9 C 0.6542(9) 0.4615(8) 0.4374(10) 0.025(3) Uani 1 1 d . . . . .
N4 N 0.5483(7) 0.3095(7) 0.6790(9) 0.031(3) Uani 1 1 d . . . . .
C11 C 0.6976(10) 0.4834(9) 0.2612(10) 0.033(3) Uani 1 1 d . . . . .
H11 H 0.6962 0.4671 0.1916 0.04 Uiso 1 1 calc R U . . .
N5 N 0.7420(7) 0.5539(6) 0.2903(8) 0.025(2) Uani 1 1 d . . . . .
C6 C 0.6138(9) 0.4090(8) 0.5219(10) 0.025(3) Uani 1 1 d . . . . .
C13 C 0.6977(9) 0.5345(8) 0.4649(10) 0.029(3) Uani 1 1 d . . . . .
H13 H 0.697 0.5529 0.5337 0.035 Uiso 1 1 calc R U . . .
O1S O 0.75 0.25 0.325(4) 0.079(13) Uani 0.5 2 d S T P . .
H3 H 0.25 0.25 0.947(2) 0.10(11) Uiso 1 2 d DS . P . .



#----------------------------------------------------------------------------#
#                   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
U1 O2 1.761(9) . ?
U1 O1 1.778(10) . ?
U1 O3 2.316(6) . ?
U1 O4 2.357(9) . ?
U1 O5 2.392(8) 6_556 ?
U1 N2 2.482(11) 3_646 ?
U1 N1 2.495(10) . ?
Ir1 C1 2.030(14) . ?
Ir1 C1 2.030(14) 5_667 ?
Ir1 C3 2.035(17) 5_667 ?
Ir1 C3 2.035(17) . ?
Ir1 C2 2.036(14) . ?
Ir1 C2 2.036(14) 5_667 ?
O3 U1 2.316(6) 2 ?
O3 H3 0.90(2) . ?
O5 N5 1.355(12) . ?
O5 U1 2.392(8) 6_666 ?
O4 N4 1.349(14) . ?
N3 C3 1.13(2) . ?
C2 N2 1.111(16) . ?
N1 C1 1.137(16) . ?
C4 N4 1.331(18) . ?
C4 C5 1.37(2) . ?
C4 H4 0.93 . ?
C5 C6 1.366(19) . ?
C5 H5 0.93 . ?
C8 N4 1.334(17) . ?
C8 C7 1.35(2) . ?
C8 H8 0.93 . ?
C10 C9 1.364(18) . ?
C10 C11 1.373(19) . ?
C10 H10 0.93 . ?
C7 C6 1.35(2) . ?
C7 H7 0.93 . ?
C12 N5 1.341(16) . ?
C12 C13 1.395(17) . ?
C12 H12 0.93 . ?
N2 U1 2.482(11) 3_656 ?
C9 C13 1.389(18) . ?
C9 C6 1.504(17) . ?
C11 N5 1.367(16) . ?
C11 H11 0.93 . ?
C13 H13 0.93 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 177.4(5) . . ?
O2 U1 O3 92.3(5) . . ?
O1 U1 O3 90.1(4) . . ?
O2 U1 O4 87.6(4) . . ?
O1 U1 O4 90.9(4) . . ?
O3 U1 O4 145.3(2) . . ?
O2 U1 O5 92.7(4) . 6_556 ?
O1 U1 O5 87.2(4) . 6_556 ?
O3 U1 O5 72.3(2) . 6_556 ?
O4 U1 O5 142.4(3) . 6_556 ?
O2 U1 N2 88.6(5) . 3_646 ?
O1 U1 N2 88.9(4) . 3_646 ?
O3 U1 N2 142.4(3) . 3_646 ?
O4 U1 N2 72.3(4) . 3_646 ?
O5 U1 N2 70.1(4) 6_556 3_646 ?
O2 U1 N1 94.0(4) . . ?
O1 U1 N1 87.6(4) . . ?
O3 U1 N1 72.6(3) . . ?
O4 U1 N1 72.8(3) . . ?
O5 U1 N1 144.5(3) 6_556 . ?
N2 U1 N1 144.9(4) 3_646 . ?
C1 Ir1 C1 180.0(7) . 5_667 ?
C1 Ir1 C3 92.9(6) . 5_667 ?
C1 Ir1 C3 87.1(6) 5_667 5_667 ?
C1 Ir1 C3 87.1(6) . . ?
C1 Ir1 C3 92.9(6) 5_667 . ?
C3 Ir1 C3 180.0(7) 5_667 . ?
C1 Ir1 C2 92.2(5) . . ?
C1 Ir1 C2 87.8(5) 5_667 . ?
C3 Ir1 C2 89.9(5) 5_667 . ?
C3 Ir1 C2 90.1(5) . . ?
C1 Ir1 C2 87.8(5) . 5_667 ?
C1 Ir1 C2 92.2(5) 5_667 5_667 ?
C3 Ir1 C2 90.1(5) 5_667 5_667 ?
C3 Ir1 C2 89.9(5) . 5_667 ?
C2 Ir1 C2 180.0(4) . 5_667 ?
U1 O3 U1 128.8(6) 2 . ?
U1 O3 H3 115.6(3) 2 . ?
U1 O3 H3 115.6(3) . . ?
N5 O5 U1 139.3(7) . 6_666 ?
N4 O4 U1 128.2(8) . . ?
N2 C2 Ir1 175.4(11) . . ?
C1 N1 U1 160.1(11) . . ?
N4 C4 C5 119.3(14) . . ?
N4 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 122.3(15) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N4 C8 C7 120.3(15) . . ?
N4 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
N1 C1 Ir1 173.4(12) . . ?
C9 C10 C11 121.0(12) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
N3 C3 Ir1 178.1(13) . . ?
C6 C7 C8 122.8(14) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
N5 C12 C13 119.3(11) . . ?
N5 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C2 N2 U1 154.7(11) . 3_656 ?
C10 C9 C13 118.6(12) . . ?
C10 C9 C6 122.4(12) . . ?
C13 C9 C6 118.8(11) . . ?
C4 N4 C8 119.8(13) . . ?
C4 N4 O4 120.1(11) . . ?
C8 N4 O4 119.7(12) . . ?
N5 C11 C10 119.4(12) . . ?
N5 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C12 N5 O5 120.5(9) . . ?
C12 N5 C11 121.4(10) . . ?
O5 N5 C11 118.0(10) . . ?
C7 C6 C5 115.3(13) . . ?
C7 C6 C9 123.4(12) . . ?
C5 C6 C9 121.3(12) . . ?
C9 C13 C12 120.1(12) . . ?
C9 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?


# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1857915'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

_audit_creation_date             2018-07-10T12:19:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C52 H34 N20 O18.20 Rh2 U4'
_chemical_formula_sum            'C52 H34 N20 O18.20 Rh2 U4'
_chemical_formula_weight         2388.13

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_Int_Tables_number      56
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   15.1624(11)
_cell_length_b                   15.9478(11)
_cell_length_c                   12.7421(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3081.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    29940
_cell_measurement_theta_min      2.448
_cell_measurement_theta_max      25.027
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    2.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2179.2

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

_exptl_absorpt_coefficient_mu    11.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1643
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_number            29940
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.448
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_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_Friedel_coverage         0
_reflns_number_total             2719
_reflns_number_gt                1673
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   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)+(0.0748P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2719
_refine_ls_number_parameters     226
_refine_ls_number_restraints     28
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.103
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.298
_refine_diff_density_min         -1.99
_refine_diff_density_rms         0.271

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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_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
U1 U 0.38109(4) 0.21331(3) 0.80167(5) 0.0304(2) Uani 1 1 d D . . . .
Rh1 Rh 0.5 0.5 1 0.0257(4) Uani 1 2 d S . P . .
O3 O 0.25 0.25 0.8791(12) 0.039(4) Uani 1 2 d DS T P . .
O5 O 0.7838(7) 0.5955(6) 0.2119(8) 0.033(3) Uani 1 1 d . . . . .
O2 O 0.3465(7) 0.2559(7) 0.6861(10) 0.052(3) Uani 1 1 d . U . . .
O4 O 0.5249(6) 0.2569(7) 0.7589(9) 0.037(3) Uani 1 1 d . . . . .
N3 N 0.6529(11) 0.3965(11) 0.9831(17) 0.060(5) Uani 1 1 d . U . . .
O1 O 0.4188(8) 0.1675(7) 0.9216(9) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.5307(10) 0.5611(9) 0.8663(13) 0.026(4) Uani 1 1 d . U . . .
N1 N 0.4010(8) 0.3555(8) 0.8814(11) 0.034(3) Uani 1 1 d . . . . .
C4 C 0.5776(14) 0.2715(11) 0.5939(17) 0.065(6) Uani 1 1 d . . . . .
H4 H 0.577 0.2122 0.5874 0.078 Uiso 1 1 calc R U . . .
C5 C 0.6075(13) 0.3194(11) 0.5107(15) 0.056(6) Uani 1 1 d . . . . .
H5 H 0.6238 0.2928 0.4468 0.068 Uiso 1 1 calc R U . . .
C8 C 0.5536(14) 0.3906(12) 0.6914(16) 0.071(7) Uani 1 1 d . . . . .
H8 H 0.5358 0.4155 0.7557 0.085 Uiso 1 1 calc R U . . .
C1 C 0.4312(11) 0.4063(10) 0.9261(12) 0.029(4) Uani 1 1 d . . . . .
C10 C 0.6573(11) 0.4340(10) 0.3324(12) 0.035(4) Uani 1 1 d . . . . .
H10 H 0.6323 0.382 0.3115 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6144(11) 0.4234(11) 0.9840(15) 0.020(4) Uani 1 1 d . U . . .
C7 C 0.5819(14) 0.4384(10) 0.6113(16) 0.057(6) Uani 1 1 d . . . . .
H7 H 0.5796 0.4976 0.6187 0.069 Uiso 1 1 calc R U . . .
C12 C 0.7389(10) 0.5778(8) 0.3869(12) 0.028(4) Uani 1 1 d . . . . .
H12 H 0.7693 0.6275 0.4062 0.034 Uiso 1 1 calc R U . . .
N2 N 0.5489(9) 0.5956(8) 0.7997(12) 0.041(3) Uani 1 1 d . U . . .
C9 C 0.6517(10) 0.4571(9) 0.4344(12) 0.026(4) Uani 1 1 d . . . . .
N4 N 0.5509(8) 0.3046(8) 0.6786(10) 0.029(3) Uani 1 1 d . . . . .
C11 C 0.6981(10) 0.4831(9) 0.2577(13) 0.031(4) Uani 1 1 d . . . . .
H11 H 0.6961 0.4674 0.1859 0.037 Uiso 1 1 calc R U . . .
N5 N 0.7402(8) 0.5524(7) 0.2864(9) 0.026(3) Uani 1 1 d . . . . .
C6 C 0.6138(9) 0.4054(8) 0.5196(12) 0.023(3) Uani 1 1 d . . . . .
C13 C 0.6952(10) 0.5339(9) 0.4613(13) 0.029(4) Uani 1 1 d . . . . .
H13 H 0.6933 0.554 0.5314 0.035 Uiso 1 1 calc R U . . .
O1S O 0.75 0.25 0.35(3) 0.17(12) Uani 0.1 2 d S TU P . .
H3 H 0.25 0.25 0.9511(16) 0.09(11) Uiso 1 2 d DS . P . .



#----------------------------------------------------------------------------#
#                   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
U1 O2 1.704(12) . ?
U1 O1 1.788(11) . ?
U1 O3 2.295(7) . ?
U1 O4 2.353(10) . ?
U1 O5 2.394(9) 6_556 ?
U1 N1 2.503(13) . ?
U1 N2 2.513(15) 3_646 ?
Rh1 C2 2.016(17) . ?
Rh1 C2 2.016(17) 5_667 ?
Rh1 C1 2.051(17) . ?
Rh1 C1 2.051(17) 5_667 ?
Rh1 C3 2.131(17) . ?
Rh1 C3 2.131(17) 5_667 ?
O3 U1 2.295(7) 2 ?
O3 H3 0.918(18) . ?
O5 N5 1.346(13) . ?
O5 U1 2.394(9) 6_666 ?
O4 N4 1.335(15) . ?
N3 C3 0.72(2) . ?
C2 N2 1.050(18) . ?
N1 C1 1.091(17) . ?
C4 N4 1.27(2) . ?
C4 C5 1.38(2) . ?
C4 H4 0.95 . ?
C5 C6 1.38(2) . ?
C5 H5 0.95 . ?
C8 C7 1.34(2) . ?
C8 N4 1.38(2) . ?
C8 H8 0.95 . ?
C10 C9 1.35(2) . ?
C10 C11 1.38(2) . ?
C10 H10 0.95 . ?
C7 C6 1.37(2) . ?
C7 H7 0.95 . ?
C12 N5 1.343(17) . ?
C12 C13 1.35(2) . ?
C12 H12 0.95 . ?
N2 U1 2.513(15) 3_656 ?
C9 C13 1.43(2) . ?
C9 C6 1.48(2) . ?
C11 N5 1.328(17) . ?
C11 H11 0.95 . ?
C13 H13 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 179.0(6) . . ?
O2 U1 O3 90.2(5) . . ?
O1 U1 O3 90.8(5) . . ?
O2 U1 O4 88.1(5) . . ?
O1 U1 O4 91.3(5) . . ?
O3 U1 O4 145.8(3) . . ?
O2 U1 O5 93.5(5) . 6_556 ?
O1 U1 O5 86.4(4) . 6_556 ?
O3 U1 O5 72.4(3) . 6_556 ?
O4 U1 O5 141.8(4) . 6_556 ?
O2 U1 N1 91.5(5) . . ?
O1 U1 N1 89.1(5) . . ?
O3 U1 N1 72.5(3) . . ?
O4 U1 N1 73.4(4) . . ?
O5 U1 N1 144.5(4) 6_556 . ?
O2 U1 N2 89.1(5) . 3_646 ?
O1 U1 N2 89.9(5) . 3_646 ?
O3 U1 N2 141.0(3) . 3_646 ?
O4 U1 N2 73.2(4) . 3_646 ?
O5 U1 N2 68.7(4) 6_556 3_646 ?
N1 U1 N2 146.5(4) . 3_646 ?
C2 Rh1 C2 180.0(8) . 5_667 ?
C2 Rh1 C1 94.7(6) . . ?
C2 Rh1 C1 85.3(6) 5_667 . ?
C2 Rh1 C1 85.3(6) . 5_667 ?
C2 Rh1 C1 94.7(6) 5_667 5_667 ?
C1 Rh1 C1 180 . 5_667 ?
C2 Rh1 C3 90.5(6) . . ?
C2 Rh1 C3 89.5(6) 5_667 . ?
C1 Rh1 C3 87.2(7) . . ?
C1 Rh1 C3 92.8(7) 5_667 . ?
C2 Rh1 C3 89.5(6) . 5_667 ?
C2 Rh1 C3 90.5(6) 5_667 5_667 ?
C1 Rh1 C3 92.8(7) . 5_667 ?
C1 Rh1 C3 87.2(7) 5_667 5_667 ?
C3 Rh1 C3 180 . 5_667 ?
U1 O3 U1 129.1(7) . 2 ?
U1 O3 H3 115.5(4) . . ?
U1 O3 H3 115.5(4) 2 . ?
N5 O5 U1 138.9(8) . 6_666 ?
N4 O4 U1 128.3(9) . . ?
N2 C2 Rh1 176.4(15) . . ?
C1 N1 U1 159.2(13) . . ?
N4 C4 C5 121.9(16) . . ?
N4 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 120.5(18) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C8 N4 118.9(18) . . ?
C7 C8 H8 120.6 . . ?
N4 C8 H8 120.6 . . ?
N1 C1 Rh1 173.7(14) . . ?
C9 C10 C11 122.4(14) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
N3 C3 Rh1 175(3) . . ?
C8 C7 C6 122.9(16) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
N5 C12 C13 121.3(13) . . ?
N5 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C2 N2 U1 156.8(14) . 3_656 ?
C10 C9 C13 115.7(14) . . ?
C10 C9 C6 125.2(14) . . ?
C13 C9 C6 118.7(14) . . ?
C4 N4 O4 120.6(14) . . ?
C4 N4 C8 120.3(15) . . ?
O4 N4 C8 119.0(14) . . ?
N5 C11 C10 119.9(14) . . ?
N5 C11 H11 120 . . ?
C10 C11 H11 120 . . ?
C11 N5 C12 120.4(12) . . ?
C11 N5 O5 117.8(12) . . ?
C12 N5 O5 121.8(11) . . ?
C7 C6 C5 115.3(15) . . ?
C7 C6 C9 123.3(13) . . ?
C5 C6 C9 121.4(15) . . ?
C12 C13 C9 120.1(15) . . ?
C12 C13 H13 120 . . ?
C9 C13 H13 120 . . ?


# END of CIF
_exptl_crystal_preparation       Luminescent
