# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1946047'
loop_
_audit_author_name
_audit_author_address
'Kun Fan'
; School of Chemistry and Chemical Engineering , Nanjing University     
China
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C24.33 H15.33 Co0.67 Ir0.67 N2 O5 P0.33, 0.056(H6 O6), 0.667(H)'
_chemical_formula_sum            'C24.33 H16.33 Co0.67 Ir0.67 N2 O5.33 P0.33'
_chemical_formula_weight         599.80

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   14.1114(19)
_cell_length_b                   14.1114(19)
_cell_length_c                   31.276(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5393.6(16)
_cell_formula_units_Z            6
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9417
_cell_measurement_theta_min      2.578
_cell_measurement_theta_max      26.595

_exptl_crystal_description       block
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.823
_shelx_estimated_absorpt_T_min   0.602
_shelx_estimated_absorpt_T_max   0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37201
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.666
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4244
_reflns_number_gt                3495
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0909P)²+21.1667P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4244
_refine_ls_number_parameters     172
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1510
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ir1 Ir 0.3333 -0.3333 0.46534(2) 0.02859(14) Uani 1 3 d S T P . .
Co1 Co 0.6667 0.3333 0.34997(4) 0.0275(3) Uani 1 3 d S T P . .
P1 P 0.6130(5) 0.3396(6) 0.2500 0.0399(13) Uani 0.3333 2 d DS TU P . .
C1 C 0.4221(4) -0.1973(4) 0.43037(16) 0.0271(10) Uani 1 1 d . . . . .
C2 C 0.4900(4) -0.1821(4) 0.39508(19) 0.0357(12) Uani 1 1 d . . . . .
H2 H 0.5001 -0.2408 0.3862 0.054 Uiso 1 1 calc R U . . .
C3 C 0.5428(5) -0.0835(5) 0.37278(19) 0.0377(12) Uani 1 1 d . . . . .
H3 H 0.5887 -0.0758 0.3493 0.057 Uiso 1 1 calc R U . . .
C4 C 0.5289(4) 0.0038(4) 0.38469(17) 0.0299(10) Uani 1 1 d . . . . .
C5 C 0.4632(4) -0.0086(4) 0.41972(17) 0.0298(10) Uani 1 1 d . . . . .
H5 H 0.4531 0.0504 0.4281 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4122(4) -0.1053(4) 0.44272(16) 0.0294(10) Uani 1 1 d . . . . .
C7 C 0.3489(4) -0.1196(4) 0.48152(17) 0.0293(10) Uani 1 1 d . . . . .
C8 C 0.2558(4) -0.2372(5) 0.53819(16) 0.0323(11) Uani 1 1 d . . . . .
H8 H 0.2295 -0.3063 0.5516 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2391(5) -0.1594(5) 0.55816(18) 0.0382(12) Uani 1 1 d . . . . .
H9 H 0.2028 -0.1746 0.5850 0.057 Uiso 1 1 calc R U . . .
C10 C 0.2758(5) -0.0598(5) 0.53873(18) 0.0394(13) Uani 1 1 d . . . . .
H10 H 0.2631 -0.0060 0.5514 0.059 Uiso 1 1 calc R U . . .
C11 C 0.3315(5) -0.0391(5) 0.50036(19) 0.0373(12) Uani 1 1 d . . . . .
H11 H 0.3581 0.0297 0.4867 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5899(4) 0.1121(4) 0.36211(19) 0.0359(12) Uani 1 1 d . . . . .
C13 C 0.4660(9) 0.2595(14) 0.2500 0.040(3) Uani 0.3333 2 d DS TU P . .
H13A H 0.4426 0.2613 0.2213 0.048 Uiso 0.1667 1 d R U P . .
H13B H 0.4404 0.2978 0.2676 0.048 Uiso 0.1667 1 d R U P . .
N1 N 0.3077(3) -0.2189(3) 0.50041(14) 0.0300(9) Uani 1 1 d . . . . .
O1 O 0.6563(4) 0.1234(4) 0.33375(18) 0.0621(14) Uani 1 1 d . . . . .
H1A H 0.6689 0.1780 0.3182 0.093 Uiso 0.6667 1 d R U P . .
O2 O 0.5704(3) 0.1865(3) 0.37426(12) 0.0343(8) Uani 1 1 d . . . . .
O3 O 0.6667 0.3333 0.2892(2) 0.0635(19) Uani 1 3 d DS TU P . .
O4 O 0.6644(19) 0.4639(9) 0.2500 0.066(4) Uani 0.3333 2 d DS TU P . .
O5 O 0.4048(14) 0.1432(14) 0.2647(9) 0.071(5) Uani 0.1667 1 d D U P . .
H5A H 0.3406 0.1188 0.2737 0.106 Uiso 0.1667 1 calc R U P . .


_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
Ir1 C1 2.011(5) . ?
Ir1 C1 2.011(5) 2_545 ?
Ir1 C1 2.011(5) 3_655 ?
Ir1 N1 2.126(4) . ?
Ir1 N1 2.127(4) 2_545 ?
Ir1 N1 2.127(4) 3_655 ?
Co1 O3 1.901(7) . ?
Co1 O2 1.975(4) . ?
Co1 O2 1.975(4) 2_655 ?
Co1 O2 1.975(4) 3_665 ?
P1 P1 1.394(11) 3_665 ?
P1 P1 1.394(11) 2_655 ?
P1 O3 1.466(6) . ?
P1 O3 1.466(6) 10_556 ?
P1 O4 1.527(10) . ?
P1 O4 1.70(2) 2_655 ?
P1 C13 1.798(9) . ?
C1 C2 1.406(7) . ?
C1 C6 1.426(7) . ?
C2 C3 1.394(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(7) . ?
C4 C12 1.503(7) . ?
C5 C6 1.384(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.460(7) . ?
C7 N1 1.356(7) . ?
C7 C11 1.405(7) . ?
C8 N1 1.346(7) . ?
C8 C9 1.382(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 O1 1.241(7) . ?
C12 O2 1.270(7) . ?
C13 O5 1.495(10) . ?
C13 O5 1.495(10) 10_556 ?
C13 O4 1.58(3) 2_655 ?
C13 H13A 0.9601 . ?
C13 H13B 0.9600 . ?
O1 H1A 0.8501 . ?
O3 P1 1.466(6) 2_655 ?
O3 P1 1.466(6) 3_665 ?
O4 C13 1.58(3) 3_665 ?
O4 O5 1.67(2) 3_665 ?
O4 O5 1.67(2) 12_666 ?
O4 P1 1.70(2) 3_665 ?
O5 O5 0.92(6) 10_556 ?
O5 O4 1.67(2) 2_655 ?
O5 H5A 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C1 93.23(19) . 2_545 ?
C1 Ir1 C1 93.23(19) . 3_655 ?
C1 Ir1 C1 93.23(19) 2_545 3_655 ?
C1 Ir1 N1 79.45(19) . . ?
C1 Ir1 N1 92.08(18) 2_545 . ?
C1 Ir1 N1 171.20(18) 3_655 . ?
C1 Ir1 N1 171.20(18) . 2_545 ?
C1 Ir1 N1 79.46(19) 2_545 2_545 ?
C1 Ir1 N1 92.08(18) 3_655 2_545 ?
N1 Ir1 N1 95.80(16) . 2_545 ?
C1 Ir1 N1 92.08(18) . 3_655 ?
C1 Ir1 N1 171.20(18) 2_545 3_655 ?
C1 Ir1 N1 79.46(19) 3_655 3_655 ?
N1 Ir1 N1 95.80(16) . 3_655 ?
N1 Ir1 N1 95.80(16) 2_545 3_655 ?
O3 Co1 O2 112.62(11) . . ?
O3 Co1 O2 112.62(11) . 2_655 ?
O2 Co1 O2 106.15(13) . 2_655 ?
O3 Co1 O2 112.62(11) . 3_665 ?
O2 Co1 O2 106.15(13) . 3_665 ?
O2 Co1 O2 106.15(13) 2_655 3_665 ?
P1 P1 P1 60.0 3_665 2_655 ?
P1 P1 O3 61.6(2) 3_665 . ?
P1 P1 O3 61.6(2) 2_655 . ?
P1 P1 O3 61.6(2) 3_665 10_556 ?
P1 P1 O3 61.6(2) 2_655 10_556 ?
O3 P1 O3 113.4(6) . 10_556 ?
P1 P1 O4 71.1(11) 3_665 . ?
P1 P1 O4 131.1(11) 2_655 . ?
O3 P1 O4 96.1(6) . . ?
O3 P1 O4 96.1(6) 10_556 . ?
P1 P1 O4 118.1(7) 3_665 2_655 ?
P1 P1 O4 58.1(7) 2_655 2_655 ?
O3 P1 O4 88.9(4) . 2_655 ?
O3 P1 O4 88.9(4) 10_556 2_655 ?
O4 P1 O4 170.8(7) . 2_655 ?
P1 P1 C13 171.6(9) 3_665 . ?
P1 P1 C13 111.6(9) 2_655 . ?
O3 P1 C13 115.5(4) . . ?
O3 P1 C13 115.5(4) 10_556 . ?
O4 P1 C13 117.3(12) . . ?
O4 P1 C13 53.5(9) 2_655 . ?
C2 C1 C6 116.3(5) . . ?
C2 C1 Ir1 128.6(4) . . ?
C6 C1 Ir1 115.1(4) . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 C12 120.4(5) . . ?
C3 C4 C12 120.8(5) . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 C7 123.3(5) . . ?
C1 C6 C7 115.6(5) . . ?
N1 C7 C11 119.7(5) . . ?
N1 C7 C6 114.9(4) . . ?
C11 C7 C6 125.4(5) . . ?
N1 C8 C9 122.5(5) . . ?
N1 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 118.9(6) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C7 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C7 C11 H11 119.9 . . ?
O1 C12 O2 124.7(5) . . ?
O1 C12 C4 118.6(5) . . ?
O2 C12 C4 116.7(5) . . ?
O5 C13 O5 36(2) . 10_556 ?
O5 C13 O4 65.9(11) . 2_655 ?
O5 C13 O4 65.9(11) 10_556 2_655 ?
O5 C13 P1 122.8(10) . . ?
O5 C13 P1 122.8(10) 10_556 . ?
O4 C13 P1 60.1(8) 2_655 . ?
O5 C13 H13A 107.4 . . ?
O5 C13 H13A 74.0 10_556 . ?
O4 C13 H13A 109.2 2_655 . ?
P1 C13 H13A 106.7 . . ?
O5 C13 H13B 105.6 . . ?
O5 C13 H13B 128.4 10_556 . ?
O4 C13 H13B 144.0 2_655 . ?
P1 C13 H13B 106.7 . . ?
H13A C13 H13B 106.6 . . ?
C8 N1 C7 119.4(5) . . ?
C8 N1 Ir1 126.2(4) . . ?
C7 N1 Ir1 114.4(3) . . ?
C12 O1 H1A 109.1 . . ?
C12 O2 Co1 115.7(3) . . ?
P1 O3 P1 56.8(5) 2_655 3_665 ?
P1 O3 P1 56.8(5) 2_655 . ?
P1 O3 P1 56.8(5) 3_665 . ?
P1 O3 Co1 146.7(3) 2_655 . ?
P1 O3 Co1 146.7(3) 3_665 . ?
P1 O3 Co1 146.7(3) . . ?
P1 O4 C13 117.2(16) . 3_665 ?
P1 O4 O5 161.3(13) . 3_665 ?
C13 O4 O5 54.6(8) 3_665 3_665 ?
P1 O4 O5 161.3(13) . 12_666 ?
C13 O4 O5 54.6(8) 3_665 12_666 ?
O5 O4 O5 32(2) 3_665 12_666 ?
P1 O4 P1 50.8(7) . 3_665 ?
C13 O4 P1 66.3(11) 3_665 3_665 ?
O5 O4 P1 118.1(16) 3_665 3_665 ?
O5 O4 P1 118.1(16) 12_666 3_665 ?
O5 O5 C13 72.0(12) 10_556 . ?
O5 O5 O4 74.0(10) 10_556 2_655 ?
C13 O5 O4 59.5(11) . 2_655 ?
O5 O5 H5A 109.5 10_556 . ?
C13 O5 H5A 117.8 . . ?
O4 O5 H5A 175.0 2_655 . ?

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
C6 C1 C2 C3 -1.4(8) . . . . ?
Ir1 C1 C2 C3 177.1(4) . . . . ?
C1 C2 C3 C4 -0.6(9) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C2 C3 C4 C12 177.0(5) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C12 C4 C5 C6 -175.6(5) . . . . ?
C4 C5 C6 C1 -2.3(8) . . . . ?
C4 C5 C6 C7 175.5(5) . . . . ?
C2 C1 C6 C5 2.8(7) . . . . ?
Ir1 C1 C6 C5 -175.9(4) . . . . ?
C2 C1 C6 C7 -175.1(5) . . . . ?
Ir1 C1 C6 C7 6.3(6) . . . . ?
C5 C6 C7 N1 -178.1(5) . . . . ?
C1 C6 C7 N1 -0.2(7) . . . . ?
C5 C6 C7 C11 0.0(8) . . . . ?
C1 C6 C7 C11 177.8(5) . . . . ?
N1 C8 C9 C10 0.7(9) . . . . ?
C8 C9 C10 C11 -2.1(9) . . . . ?
C9 C10 C11 C7 0.8(9) . . . . ?
N1 C7 C11 C10 2.1(8) . . . . ?
C6 C7 C11 C10 -175.8(5) . . . . ?
C5 C4 C12 O1 172.8(6) . . . . ?
C3 C4 C12 O1 -2.9(9) . . . . ?
C5 C4 C12 O2 -6.0(8) . . . . ?
C3 C4 C12 O2 178.3(5) . . . . ?
P1 P1 C13 O5 21.5(14) 2_655 . . . ?
O3 P1 C13 O5 -46.3(16) . . . . ?
O3 P1 C13 O5 89.3(14) 10_556 . . . ?
O4 P1 C13 O5 -158.5(14) . . . . ?
O4 P1 C13 O5 21.5(14) 2_655 . . . ?
P1 P1 C13 O5 -21.5(14) 2_655 . . 10_556 ?
O3 P1 C13 O5 -89.3(14) . . . 10_556 ?
O3 P1 C13 O5 46.3(16) 10_556 . . 10_556 ?
O4 P1 C13 O5 158.5(14) . . . 10_556 ?
O4 P1 C13 O5 -21.5(14) 2_655 . . 10_556 ?
P1 P1 C13 O4 0.0 2_655 . . 2_655 ?
O3 P1 C13 O4 -67.8(5) . . . 2_655 ?
O3 P1 C13 O4 67.8(5) 10_556 . . 2_655 ?
O4 P1 C13 O4 180.0 . . . 2_655 ?
C9 C8 N1 C7 2.2(8) . . . . ?
C9 C8 N1 Ir1 -177.6(4) . . . . ?
C11 C7 N1 C8 -3.5(7) . . . . ?
C6 C7 N1 C8 174.6(5) . . . . ?
C11 C7 N1 Ir1 176.3(4) . . . . ?
C6 C7 N1 Ir1 -5.6(6) . . . . ?
O1 C12 O2 Co1 -7.2(8) . . . . ?
C4 C12 O2 Co1 171.5(4) . . . . ?
P1 P1 O3 P1 -69.27(18) 3_665 . . 2_655 ?
O3 P1 O3 P1 -34.64(9) 10_556 . . 2_655 ?
O4 P1 O3 P1 -134.0(9) . . . 2_655 ?
O4 P1 O3 P1 53.8(6) 2_655 . . 2_655 ?
C13 P1 O3 P1 101.9(9) . . . 2_655 ?
P1 P1 O3 P1 69.27(18) 2_655 . . 3_665 ?
O3 P1 O3 P1 34.64(9) 10_556 . . 3_665 ?
O4 P1 O3 P1 -64.7(10) . . . 3_665 ?
O4 P1 O3 P1 123.0(6) 2_655 . . 3_665 ?
C13 P1 O3 P1 171.2(9) . . . 3_665 ?
P1 P1 O3 Co1 145.36(9) 3_665 . . . ?
P1 P1 O3 Co1 -145.36(9) 2_655 . . . ?
O3 P1 O3 Co1 179.999(2) 10_556 . . . ?
O4 P1 O3 Co1 80.7(9) . . . . ?
O4 P1 O3 Co1 -91.6(6) 2_655 . . . ?
C13 P1 O3 Co1 -43.5(9) . . . . ?
P1 P1 O4 C13 0.0 3_665 . . 3_665 ?
P1 P1 O4 C13 0.0 2_655 . . 3_665 ?
O3 P1 O4 C13 57.2(3) . . . 3_665 ?
O3 P1 O4 C13 -57.2(3) 10_556 . . 3_665 ?
C13 P1 O4 C13 180.0 . . . 3_665 ?
P1 P1 O4 O5 -59(5) 3_665 . . 3_665 ?
P1 P1 O4 O5 -59(5) 2_655 . . 3_665 ?
O3 P1 O4 O5 -2(6) . . . 3_665 ?
O3 P1 O4 O5 -116(5) 10_556 . . 3_665 ?
C13 P1 O4 O5 121(5) . . . 3_665 ?
P1 P1 O4 O5 59(5) 3_665 . . 12_666 ?
P1 P1 O4 O5 59(5) 2_655 . . 12_666 ?
O3 P1 O4 O5 116(5) . . . 12_666 ?
O3 P1 O4 O5 2(6) 10_556 . . 12_666 ?
C13 P1 O4 O5 -121(5) . . . 12_666 ?
P1 P1 O4 P1 0.0 2_655 . . 3_665 ?
O3 P1 O4 P1 57.2(3) . . . 3_665 ?
O3 P1 O4 P1 -57.2(3) 10_556 . . 3_665 ?
C13 P1 O4 P1 180.0 . . . 3_665 ?
O4 C13 O5 O5 -81.7(6) 2_655 . . 10_556 ?
P1 C13 O5 O5 -102.1(10) . . . 10_556 ?
O5 C13 O5 O4 81.7(6) 10_556 . . 2_655 ?
P1 C13 O5 O4 -20.4(13) . . . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O3 0.85 2.39 3.210(6) 162.9 .
C13 H13B O1 0.96 2.15 2.873(9) 131.5 3_665
C13 H13A O1 0.96 2.01 2.873(9) 148.6 12_666
C8 H8 O2 0.95 2.50 3.273(7) 138.0 8_556

_refine_diff_density_max         2.089
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.135

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 -0.010 -0.004 -0.001 2485 336 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_shelxl_version_number           2013-4



