# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_MAS_clz516
_database_code_depnum_ccdc_archive 'CCDC 2097548'
loop_
_audit_author_name
_audit_author_address
'Carmen Ramirez de Arellano'
;Universidad de Valencia
Spain
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Cl7 Ir N8 O S'
_chemical_formula_weight         991.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   12.1739(6)
_cell_length_b                   12.8902(6)
_cell_length_c                   12.9625(6)
_cell_angle_alpha                77.294(2)
_cell_angle_beta                 86.494(2)
_cell_angle_gamma                64.175(2)
_cell_volume                     1784.75(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9272
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      33.14

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    4.363
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8894
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2, Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            181279
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_av_R_equivalents  0.0391
_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       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.413
_diffrn_reflns_theta_max         33.157
_diffrn_reflns_theta_full        30.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13618
_reflns_number_gt                13223
_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. 
  
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'CrystalMaker 9.2.9f1 (1994-2019)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0140P)²+1.4734P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13618
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0160
_refine_ls_wR_factor_ref         0.0375
_refine_ls_wR_factor_gt          0.0372
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_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 0.52298(2) 0.78640(2) 0.23025(2) 0.01029(1) Uani 1 1 d . . . . .
Cl1 Cl 0.55089(3) 0.83693(3) 0.03763(2) 0.01483(5) Uani 1 1 d . . . . .
S1 S 0.32499(3) 0.94423(3) 0.21152(2) 0.01292(5) Uani 1 1 d . . . . .
O1 O 0.23203(9) 0.92384(9) 0.28187(8) 0.01807(18) Uani 1 1 d . . . . .
C1 C 0.26118(14) 0.99325(13) 0.07973(11) 0.0211(3) Uani 1 1 d . . . . .
H1A H 0.305582 1.032340 0.034325 0.032 Uiso 1 1 calc R U . . .
H1B H 0.174961 1.048995 0.079460 0.032 Uiso 1 1 calc R U . . .
H1C H 0.267953 0.925335 0.052989 0.032 Uiso 1 1 calc R U . . .
C2 C 0.32242(14) 1.07930(12) 0.22668(12) 0.0198(2) Uani 1 1 d . . . . .
H2A H 0.377156 1.099672 0.176497 0.030 Uiso 1 1 calc R U . . .
H2B H 0.349603 1.070333 0.299072 0.030 Uiso 1 1 calc R U . . .
H2C H 0.239091 1.142197 0.212806 0.030 Uiso 1 1 calc R U . . .
N11 N 0.59588(10) 0.88867(10) 0.27311(8) 0.01269(18) Uani 1 1 d . . . . .
C12 C 0.63229(13) 0.96174(12) 0.20344(10) 0.0152(2) Uani 1 1 d . . . . .
H12 H 0.619660 0.967433 0.130414 0.018 Uiso 1 1 calc R U . . .
N13 N 0.68379(11) 1.02610(10) 0.22696(9) 0.0157(2) Uani 1 1 d . . . . .
C14 C 0.69783(12) 1.01224(11) 0.33155(10) 0.0137(2) Uani 1 1 d . . . . .
C15 C 0.66204(12) 0.94126(11) 0.41158(10) 0.0135(2) Uani 1 1 d . . . . .
C16 C 0.60901(12) 0.87616(11) 0.38015(10) 0.0124(2) Uani 1 1 d . . . . .
N17 N 0.68842(11) 0.95155(11) 0.51045(9) 0.0170(2) Uani 1 1 d . . . . .
C18 C 0.73844(13) 1.02592(13) 0.48845(11) 0.0181(2) Uani 1 1 d . . . . .
H18 H 0.766104 1.050233 0.541647 0.022 Uiso 1 1 calc R U . . .
N19 N 0.74720(11) 1.06528(10) 0.38241(9) 0.01542(19) Uani 1 1 d . . . . .
C21 C 0.56419(12) 0.79693(11) 0.44514(10) 0.0129(2) Uani 1 1 d . . . . .
C22 C 0.51364(11) 0.74493(11) 0.38802(10) 0.0125(2) Uani 1 1 d . . . . .
C23 C 0.46626(13) 0.66977(12) 0.44717(11) 0.0159(2) Uani 1 1 d . . . . .
H23 H 0.431698 0.633290 0.411569 0.019 Uiso 1 1 calc R U . . .
C24 C 0.46907(13) 0.64780(12) 0.55707(11) 0.0179(2) Uani 1 1 d . . . . .
H24 H 0.436227 0.596722 0.595524 0.021 Uiso 1 1 calc R U . . .
C25 C 0.51956(14) 0.69983(13) 0.61180(11) 0.0191(2) Uani 1 1 d . . . . .
H25 H 0.520998 0.684079 0.686948 0.023 Uiso 1 1 calc R U . . .
C26 C 0.56751(13) 0.77446(12) 0.55614(10) 0.0165(2) Uani 1 1 d . . . . .
H26 H 0.602252 0.810018 0.592699 0.020 Uiso 1 1 calc R U . . .
C27 C 0.79806(13) 1.14786(12) 0.33326(12) 0.0180(2) Uani 1 1 d . . . . .
H27A H 0.773848 1.211093 0.373381 0.022 Uiso 1 1 calc R U . . .
H27B H 0.763217 1.185058 0.260151 0.022 Uiso 1 1 calc R U . . .
C28 C 0.93585(15) 1.08794(16) 0.33024(15) 0.0299(3) Uani 1 1 d . . . . .
H28A H 0.960347 1.024757 0.291147 0.045 Uiso 1 1 calc R U . . .
H28B H 0.970976 1.054412 0.402654 0.045 Uiso 1 1 calc R U . . .
H28C H 0.965484 1.145825 0.294954 0.045 Uiso 1 1 calc R U . . .
N31 N 0.47063(10) 0.66393(9) 0.19893(8) 0.01217(18) Uani 1 1 d . . . . .
C32 C 0.35351(12) 0.68260(11) 0.18515(10) 0.0143(2) Uani 1 1 d . . . . .
H32 H 0.291611 0.754142 0.199140 0.017 Uiso 1 1 calc R U . . .
N33 N 0.31649(10) 0.61119(10) 0.15412(9) 0.01450(19) Uani 1 1 d . . . . .
C34 C 0.40954(12) 0.51287(11) 0.13645(10) 0.0124(2) Uani 1 1 d . . . . .
C35 C 0.53401(12) 0.48047(11) 0.15217(10) 0.0126(2) Uani 1 1 d . . . . .
C36 C 0.56522(11) 0.56000(11) 0.18653(10) 0.0120(2) Uani 1 1 d . . . . .
N37 N 0.60352(11) 0.37140(10) 0.12711(9) 0.01496(19) Uani 1 1 d . . . . .
C38 C 0.52158(13) 0.34195(12) 0.09713(11) 0.0157(2) Uani 1 1 d . . . . .
H38 H 0.542711 0.270415 0.074738 0.019 Uiso 1 1 calc R U . . .
N39 N 0.40283(10) 0.42358(10) 0.10100(9) 0.01363(18) Uani 1 1 d . . . . .
C41 C 0.68555(12) 0.54623(11) 0.21262(10) 0.0129(2) Uani 1 1 d . . . . .
C42 C 0.68724(12) 0.64473(11) 0.24214(10) 0.0131(2) Uani 1 1 d . . . . .
C43 C 0.80089(12) 0.63363(12) 0.27275(11) 0.0171(2) Uani 1 1 d . . . . .
H43 H 0.805787 0.697600 0.293872 0.021 Uiso 1 1 calc R U . . .
C44 C 0.90678(13) 0.53044(13) 0.27272(12) 0.0196(2) Uani 1 1 d . . . . .
H44 H 0.982724 0.524871 0.294212 0.024 Uiso 1 1 calc R U . . .
C45 C 0.90299(13) 0.43492(13) 0.24156(12) 0.0192(2) Uani 1 1 d . . . . .
H45 H 0.976054 0.365302 0.241167 0.023 Uiso 1 1 calc R U . . .
C46 C 0.79213(12) 0.44212(12) 0.21120(11) 0.0161(2) Uani 1 1 d . . . . .
H46 H 0.788314 0.377806 0.189811 0.019 Uiso 1 1 calc R U . . .
C47 C 0.28992(13) 0.41979(13) 0.07278(12) 0.0185(2) Uani 1 1 d . . . . .
H47A H 0.310319 0.355034 0.035139 0.022 Uiso 1 1 calc R U . . .
H47B H 0.238082 0.494880 0.024190 0.022 Uiso 1 1 calc R U . . .
C48 C 0.21941(15) 0.40076(15) 0.16967(14) 0.0257(3) Uani 1 1 d . . . . .
H48A H 0.143529 0.401152 0.147884 0.039 Uiso 1 1 calc R U . . .
H48B H 0.200022 0.464200 0.207586 0.039 Uiso 1 1 calc R U . . .
H48C H 0.269029 0.324623 0.216271 0.039 Uiso 1 1 calc R U . . .
C51 C 0.04328(15) 0.75286(16) 0.06281(14) 0.0281(3) Uani 1 1 d . . . . .
H51 H 0.116313 0.689635 0.106266 0.034 Uiso 1 1 calc R U . . .
Cl2 Cl 0.09312(5) 0.83642(5) -0.03836(4) 0.04314(11) Uani 1 1 d . . . . .
Cl3 Cl -0.05412(5) 0.84263(5) 0.14543(4) 0.03860(10) Uani 1 1 d . . . . .
Cl4 Cl -0.03148(5) 0.68536(5) 0.00925(5) 0.04311(11) Uani 1 1 d . . . . .
C52 C 0.11277(15) 0.64745(15) 0.48352(13) 0.0242(3) Uani 1 1 d . . . . .
H52 H 0.141085 0.630350 0.558799 0.029 Uiso 1 1 calc R U . . .
Cl5 Cl 0.14442(5) 0.76308(4) 0.41133(4) 0.03224(8) Uani 1 1 d . . . . .
Cl6 Cl -0.04460(4) 0.68711(6) 0.48060(5) 0.04704(13) Uani 1 1 d . . . . .
Cl7 Cl 0.19387(6) 0.51960(4) 0.43301(5) 0.04534(12) 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
Ir1 C22 2.0061(12) . ?
Ir1 C42 2.0223(13) . ?
Ir1 N11 2.0582(11) . ?
Ir1 N31 2.0624(11) . ?
Ir1 S1 2.3642(3) . ?
Ir1 Cl1 2.4795(3) . ?
S1 O1 1.4862(10) . ?
S1 C2 1.7813(14) . ?
S1 C1 1.7835(14) . ?
N11 C12 1.3564(16) . ?
N11 C16 1.3722(16) . ?
C12 N13 1.3273(16) . ?
N13 C14 1.3396(17) . ?
C14 N19 1.3668(16) . ?
C14 C15 1.4063(18) . ?
C15 N17 1.3876(16) . ?
C15 C16 1.3934(17) . ?
C16 C21 1.4496(18) . ?
N17 C18 1.3184(18) . ?
C18 N19 1.3714(18) . ?
N19 C27 1.4661(18) . ?
C21 C26 1.4034(18) . ?
C21 C22 1.4176(17) . ?
C22 C23 1.4019(18) . ?
C23 C24 1.3896(19) . ?
C24 C25 1.397(2) . ?
C25 C26 1.3853(19) . ?
C27 C28 1.513(2) . ?
N31 C32 1.3550(17) . ?
N31 C36 1.3691(16) . ?
C32 N33 1.3262(16) . ?
N33 C34 1.3368(16) . ?
C34 N39 1.3645(16) . ?
C34 C35 1.4002(18) . ?
C35 N37 1.3888(16) . ?
C35 C36 1.3983(17) . ?
C36 C41 1.4490(18) . ?
N37 C38 1.3162(17) . ?
C38 N39 1.3743(17) . ?
N39 C47 1.4676(17) . ?
C41 C46 1.4056(18) . ?
C41 C42 1.4129(17) . ?
C42 C43 1.4007(18) . ?
C43 C44 1.392(2) . ?
C44 C45 1.397(2) . ?
C45 C46 1.3874(19) . ?
C47 C48 1.513(2) . ?
C51 Cl3 1.7568(18) . ?
C51 Cl2 1.7603(19) . ?
C51 Cl4 1.7608(19) . ?
C52 Cl6 1.7551(17) . ?
C52 Cl5 1.7573(17) . ?
C52 Cl7 1.7600(18) . ?

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
C22 Ir1 C42 88.62(5) . . ?
C22 Ir1 N11 80.33(5) . . ?
C42 Ir1 N11 92.85(5) . . ?
C22 Ir1 N31 95.92(5) . . ?
C42 Ir1 N31 79.89(5) . . ?
N11 Ir1 N31 171.96(4) . . ?
C22 Ir1 S1 92.48(4) . . ?
C42 Ir1 S1 175.88(4) . . ?
N11 Ir1 S1 91.25(3) . . ?
N31 Ir1 S1 96.03(3) . . ?
C22 Ir1 Cl1 175.39(4) . . ?
C42 Ir1 Cl1 88.57(4) . . ?
N11 Ir1 Cl1 96.17(3) . . ?
N31 Ir1 Cl1 87.18(3) . . ?
S1 Ir1 Cl1 90.582(11) . . ?
O1 S1 C2 107.03(6) . . ?
O1 S1 C1 106.82(7) . . ?
C2 S1 C1 98.00(7) . . ?
O1 S1 Ir1 116.16(4) . . ?
C2 S1 Ir1 113.52(5) . . ?
C1 S1 Ir1 113.56(5) . . ?
C12 N11 C16 120.74(11) . . ?
C12 N11 Ir1 124.26(8) . . ?
C16 N11 Ir1 114.98(8) . . ?
N13 C12 N11 126.60(12) . . ?
C12 N13 C14 112.34(11) . . ?
N13 C14 N19 127.45(12) . . ?
N13 C14 C15 126.57(11) . . ?
N19 C14 C15 105.98(11) . . ?
N17 C15 C16 132.35(12) . . ?
N17 C15 C14 110.19(11) . . ?
C16 C15 C14 117.46(11) . . ?
N11 C16 C15 116.28(11) . . ?
N11 C16 C21 114.79(11) . . ?
C15 C16 C21 128.93(11) . . ?
C18 N17 C15 103.61(11) . . ?
N17 C18 N19 114.43(12) . . ?
C14 N19 C18 105.78(11) . . ?
C14 N19 C27 126.90(12) . . ?
C18 N19 C27 127.32(11) . . ?
C26 C21 C22 121.89(12) . . ?
C26 C21 C16 123.20(11) . . ?
C22 C21 C16 114.89(11) . . ?
C23 C22 C21 117.15(11) . . ?
C23 C22 Ir1 127.97(9) . . ?
C21 C22 Ir1 114.86(9) . . ?
C24 C23 C22 121.00(12) . . ?
C23 C24 C25 120.89(12) . . ?
C26 C25 C24 119.81(12) . . ?
C25 C26 C21 119.25(12) . . ?
N19 C27 C28 112.34(12) . . ?
C32 N31 C36 120.35(11) . . ?
C32 N31 Ir1 124.87(9) . . ?
C36 N31 Ir1 114.69(8) . . ?
N33 C32 N31 126.63(12) . . ?
C32 N33 C34 112.54(11) . . ?
N33 C34 N39 127.24(12) . . ?
N33 C34 C35 126.51(11) . . ?
N39 C34 C35 106.24(11) . . ?
N37 C35 C36 132.61(12) . . ?
N37 C35 C34 110.11(11) . . ?
C36 C35 C34 117.26(11) . . ?
N31 C36 C35 116.52(11) . . ?
N31 C36 C41 115.13(11) . . ?
C35 C36 C41 128.34(11) . . ?
C38 N37 C35 103.73(11) . . ?
N37 C38 N39 114.21(11) . . ?
C34 N39 C38 105.70(11) . . ?
C34 N39 C47 125.60(11) . . ?
C38 N39 C47 128.70(11) . . ?
C46 C41 C42 122.48(12) . . ?
C46 C41 C36 122.76(11) . . ?
C42 C41 C36 114.74(11) . . ?
C43 C42 C41 116.86(12) . . ?
C43 C42 Ir1 128.44(10) . . ?
C41 C42 Ir1 114.67(9) . . ?
C44 C43 C42 121.09(12) . . ?
C43 C44 C45 120.96(13) . . ?
C46 C45 C44 119.75(13) . . ?
C45 C46 C41 118.84(12) . . ?
N39 C47 C48 111.59(12) . . ?
Cl3 C51 Cl2 110.31(10) . . ?
Cl3 C51 Cl4 110.27(10) . . ?
Cl2 C51 Cl4 110.83(10) . . ?
Cl6 C52 Cl5 111.05(9) . . ?
Cl6 C52 Cl7 110.85(9) . . ?
Cl5 C52 Cl7 109.78(9) . . ?

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
_geom_hbond_publ_flag
C2 H2B N17 0.98 2.46 3.3438(19) 149.6 2_676 yes
C12 H12 Cl1 0.95 2.69 3.3705(13) 129.4 . yes
C18 H18 O1 0.95 2.39 3.2549(17) 151.8 2_676 yes
C32 H32 S1 0.95 2.69 3.3292(13) 125.1 . yes
C32 H32 O1 0.95 2.45 3.3030(16) 148.9 . yes
C38 H38 Cl1 0.95 2.79 3.5888(13) 142.0 2_665 yes
C47 H47A Cl1 0.99 2.66 3.5932(14) 157.9 2_665 yes
C51 H51 N33 1.00 2.26 3.168(2) 150.4 . yes

_refine_diff_density_max         1.067
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_MAS_clz350
_database_code_depnum_ccdc_archive 'CCDC 2097549'
loop_
_audit_author_name
_audit_author_address
'Carmen Ramirez de Arellano'
;Universidad de Valencia
Spain
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H31 Cl2 Ir N8 O2'
_chemical_formula_weight         822.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2418(4)
_cell_length_b                   22.7104(11)
_cell_length_c                   16.9586(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.632(2)
_cell_angle_gamma                90
_cell_volume                     3170.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2529
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      31.32

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    4.423
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5843
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS-2016/2, BrukerAXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106716
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.404
_diffrn_reflns_theta_max         29.964
_diffrn_reflns_theta_full        29.964
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9162
_reflns_number_gt                8506
_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. 
  
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'CrystalMaker 9.2.9f1 (1994-2019)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+5.6811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9162
_refine_ls_number_parameters     420
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0526
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.005
_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 0.52240(2) 0.65551(2) 0.34491(2) 0.01600(3) Uani 1 1 d . . . . .
O1 O 0.61477(19) 0.59610(7) 0.43554(10) 0.0202(3) Uani 1 1 d . . . . .
O2 O 0.42904(19) 0.70907(7) 0.43635(10) 0.0205(3) Uani 1 1 d . . . . .
C1 C 0.6557(3) 0.55202(11) 0.56104(15) 0.0275(5) Uani 1 1 d . . . . .
H1A H 0.582733 0.517946 0.557533 0.036 Uiso 1 1 calc R U . . .
H1B H 0.665429 0.565814 0.615805 0.036 Uiso 1 1 calc R U . . .
H1C H 0.763034 0.540634 0.543669 0.036 Uiso 1 1 calc R U . . .
C2 C 0.5872(3) 0.60108(10) 0.50851(14) 0.0204(4) Uani 1 1 d . . . . .
C3 C 0.5013(3) 0.64587(10) 0.54486(14) 0.0220(4) Uani 1 1 d . . . . .
H3 H 0.490746 0.642127 0.600183 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4286(3) 0.69584(10) 0.50908(13) 0.0191(4) Uani 1 1 d . . . . .
C5 C 0.3386(3) 0.73851(11) 0.55983(15) 0.0268(5) Uani 1 1 d . . . . .
H5A H 0.388065 0.777633 0.556640 0.035 Uiso 1 1 calc R U . . .
H5B H 0.344908 0.724952 0.614743 0.035 Uiso 1 1 calc R U . . .
H5C H 0.224560 0.740598 0.540977 0.035 Uiso 1 1 calc R U . . .
N11 N 0.7224(2) 0.70933(8) 0.34636(11) 0.0181(3) Uani 1 1 d . . . . .
C12 C 0.8576(3) 0.70102(10) 0.39327(14) 0.0215(4) Uani 1 1 d . . . . .
H12 H 0.858261 0.667687 0.427132 0.026 Uiso 1 1 calc R U . . .
N13 N 0.9896(2) 0.73464(9) 0.39690(12) 0.0229(4) Uani 1 1 d . . . . .
C14 C 0.9776(3) 0.78057(10) 0.34684(14) 0.0199(4) Uani 1 1 d . . . . .
C15 C 0.8444(3) 0.79387(9) 0.29472(13) 0.0192(4) Uani 1 1 d . . . . .
C16 C 0.7105(3) 0.75621(9) 0.29500(13) 0.0180(4) Uani 1 1 d . . . . .
N17 N 0.8747(3) 0.84525(9) 0.25299(13) 0.0242(4) Uani 1 1 d . . . . .
C18 C 1.0210(3) 0.86084(10) 0.28004(14) 0.0238(4) Uani 1 1 d . . . . .
H18 H 1.074741 0.894905 0.261808 0.029 Uiso 1 1 calc R U . . .
N19 N 1.0896(2) 0.82426(9) 0.33631(12) 0.0212(4) Uani 1 1 d . . . . .
C21 C 0.5578(3) 0.75953(10) 0.24854(13) 0.0188(4) Uani 1 1 d . . . . .
C22 C 0.4456(3) 0.71388(10) 0.26402(13) 0.0185(4) Uani 1 1 d . . . . .
C23 C 0.2948(3) 0.71593(11) 0.22164(15) 0.0252(5) Uani 1 1 d . . . . .
H23 H 0.215614 0.686585 0.230617 0.030 Uiso 1 1 calc R U . . .
C24 C 0.2598(3) 0.76042(12) 0.16658(16) 0.0297(5) Uani 1 1 d . . . . .
H24 H 0.157119 0.760880 0.138716 0.036 Uiso 1 1 calc R U . . .
C25 C 0.3736(3) 0.80430(12) 0.15187(16) 0.0293(5) Uani 1 1 d . . . . .
H25 H 0.348629 0.834133 0.113957 0.035 Uiso 1 1 calc R U . . .
C26 C 0.5232(3) 0.80401(10) 0.19297(14) 0.0236(4) Uani 1 1 d . . . . .
H26 H 0.601336 0.833647 0.183536 0.028 Uiso 1 1 calc R U . . .
C27 C 1.2484(3) 0.83216(11) 0.37806(16) 0.0262(5) Uani 1 1 d . . . . .
H27A H 1.326555 0.848512 0.341245 0.031 Uiso 1 1 calc R U . . .
H27B H 1.289866 0.793450 0.396743 0.031 Uiso 1 1 calc R U . . .
C28 C 1.2354(4) 0.87343(13) 0.4481(2) 0.0408(7) Uani 1 1 d . . . . .
H28A H 1.192146 0.911491 0.429824 0.053 Uiso 1 1 calc R U . . .
H28B H 1.343194 0.879128 0.473808 0.053 Uiso 1 1 calc R U . . .
H28C H 1.162383 0.856260 0.485955 0.053 Uiso 1 1 calc R U . . .
N31 N 0.3232(2) 0.60181(8) 0.33350(11) 0.0177(3) Uani 1 1 d . . . . .
C32 C 0.1907(3) 0.60727(10) 0.37745(14) 0.0205(4) Uani 1 1 d . . . . .
H32 H 0.191297 0.638778 0.414318 0.025 Uiso 1 1 calc R U . . .
N33 N 0.0601(2) 0.57291(9) 0.37403(12) 0.0219(4) Uani 1 1 d . . . . .
C34 C 0.0703(3) 0.52988(10) 0.32033(14) 0.0204(4) Uani 1 1 d . . . . .
C35 C 0.1988(3) 0.51990(10) 0.27050(14) 0.0210(4) Uani 1 1 d . . . . .
C36 C 0.3322(3) 0.55811(9) 0.27786(13) 0.0194(4) Uani 1 1 d . . . . .
N37 N 0.1663(3) 0.47064(9) 0.22344(13) 0.0271(4) Uani 1 1 d . . . . .
C38 C 0.0234(3) 0.45323(11) 0.24545(15) 0.0270(5) Uani 1 1 d . . . . .
H38 H -0.030886 0.419969 0.222816 0.032 Uiso 1 1 calc R U . . .
N39 N -0.0415(2) 0.48653(9) 0.30338(13) 0.0240(4) Uani 1 1 d . . . . .
C41 C 0.4804(3) 0.55867(10) 0.23464(14) 0.0224(4) Uani 1 1 d . . . . .
C42 C 0.5929(3) 0.60366(10) 0.25798(13) 0.0208(4) Uani 1 1 d . . . . .
C43 C 0.7366(3) 0.60642(12) 0.21654(15) 0.0271(5) Uani 1 1 d . . . . .
H43 H 0.814469 0.636080 0.229688 0.033 Uiso 1 1 calc R U . . .
C44 C 0.7670(4) 0.56657(14) 0.15661(17) 0.0345(6) Uani 1 1 d . . . . .
H44 H 0.865305 0.569437 0.129727 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6554(4) 0.52247(14) 0.13540(17) 0.0367(6) Uani 1 1 d . . . . .
H45 H 0.678196 0.495347 0.094720 0.044 Uiso 1 1 calc R U . . .
C46 C 0.5112(3) 0.51846(12) 0.17402(15) 0.0291(5) Uani 1 1 d . . . . .
H46 H 0.433896 0.488862 0.159684 0.035 Uiso 1 1 calc R U . . .
C47 C -0.1916(3) 0.47565(11) 0.34490(17) 0.0288(5) Uani 1 1 d . . . . .
H47A H -0.265593 0.450606 0.311766 0.035 Uiso 1 1 calc R U . . .
H47B H -0.247161 0.513521 0.354048 0.035 Uiso 1 1 calc R U . . .
C48 C -0.1538(3) 0.44554(12) 0.42298(16) 0.0306(5) Uani 1 1 d . . . . .
H48A H -0.099295 0.407973 0.413852 0.040 Uiso 1 1 calc R U . . .
H48B H -0.255093 0.438317 0.449526 0.040 Uiso 1 1 calc R U . . .
H48C H -0.082677 0.470784 0.456230 0.040 Uiso 1 1 calc R U . . .
C51 C 0.2917(6) 0.6157(2) 0.0403(3) 0.0670(11) Uani 1 1 d D . . . .
H51A H 0.393126 0.604290 0.015156 0.080 Uiso 0.653(17) 1 calc R U P A 1
H51B H 0.321259 0.630916 0.093732 0.080 Uiso 0.653(17) 1 calc R U P A 1
H51C H 0.283393 0.640980 0.087493 0.080 Uiso 0.347(17) 1 calc R U P A 2
H51D H 0.406383 0.603436 0.036670 0.080 Uiso 0.347(17) 1 calc R U P A 2
Cl1 Cl 0.16592(13) 0.55298(5) 0.04825(7) 0.0667(3) Uani 1 1 d D . . . .
Cl2 Cl 0.1931(4) 0.67228(11) -0.01644(16) 0.0552(10) Uani 0.653(17) 1 d D . P A
1
Cl2B Cl 0.2331(16) 0.6520(9) -0.0384(9) 0.127(4) Uani 0.347(17) 1 d D U P A 2


_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 C22 1.990(2) . ?
Ir1 C42 1.994(2) . ?
Ir1 N31 2.0469(18) . ?
Ir1 N11 2.0515(18) . ?
Ir1 O2 2.1415(16) . ?
Ir1 O1 2.1575(15) . ?
O1 C2 1.273(3) . ?
O2 C4 1.270(3) . ?
C1 C2 1.519(3) . ?
C2 C3 1.399(3) . ?
C3 C4 1.408(3) . ?
C4 C5 1.513(3) . ?
N11 C12 1.352(3) . ?
N11 C16 1.376(3) . ?
C12 N13 1.328(3) . ?
N13 C14 1.346(3) . ?
C14 N19 1.372(3) . ?
C14 C15 1.410(3) . ?
C15 N17 1.393(3) . ?
C15 C16 1.396(3) . ?
C16 C21 1.456(3) . ?
N17 C18 1.319(3) . ?
C18 N19 1.368(3) . ?
N19 C27 1.470(3) . ?
C21 C26 1.402(3) . ?
C21 C22 1.422(3) . ?
C22 C23 1.408(3) . ?
C23 C24 1.397(3) . ?
C24 C25 1.399(4) . ?
C25 C26 1.389(3) . ?
C27 C28 1.521(4) . ?
N31 C32 1.356(3) . ?
N31 C36 1.374(3) . ?
C32 N33 1.329(3) . ?
N33 C34 1.341(3) . ?
C34 N39 1.370(3) . ?
C34 C35 1.403(3) . ?
C35 N37 1.393(3) . ?
C35 C36 1.402(3) . ?
C36 C41 1.453(3) . ?
N37 C38 1.313(3) . ?
C38 N39 1.368(3) . ?
N39 C47 1.472(3) . ?
C41 C46 1.407(3) . ?
C41 C42 1.424(3) . ?
C42 C43 1.406(3) . ?
C43 C44 1.392(4) . ?
C44 C45 1.396(4) . ?
C45 C46 1.386(4) . ?
C47 C48 1.510(4) . ?
C51 Cl2B 1.622(8) . ?
C51 Cl1 1.771(5) . ?
C51 Cl2 1.778(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Ir1 C42 88.74(9) . . ?
C22 Ir1 N31 95.94(8) . . ?
C42 Ir1 N31 80.68(9) . . ?
C22 Ir1 N11 80.87(8) . . ?
C42 Ir1 N11 95.70(9) . . ?
N31 Ir1 N11 175.27(7) . . ?
C22 Ir1 O2 90.42(8) . . ?
C42 Ir1 O2 175.85(8) . . ?
N31 Ir1 O2 95.37(7) . . ?
N11 Ir1 O2 88.17(7) . . ?
C22 Ir1 O1 176.69(8) . . ?
C42 Ir1 O1 92.99(8) . . ?
N31 Ir1 O1 87.13(7) . . ?
N11 Ir1 O1 96.15(7) . . ?
O2 Ir1 O1 88.05(6) . . ?
C2 O1 Ir1 124.33(14) . . ?
C4 O2 Ir1 125.89(14) . . ?
O1 C2 C3 127.5(2) . . ?
O1 C2 C1 115.3(2) . . ?
C3 C2 C1 117.2(2) . . ?
C2 C3 C4 127.6(2) . . ?
O2 C4 C3 126.1(2) . . ?
O2 C4 C5 115.1(2) . . ?
C3 C4 C5 118.8(2) . . ?
C12 N11 C16 120.87(19) . . ?
C12 N11 Ir1 124.32(15) . . ?
C16 N11 Ir1 114.81(14) . . ?
N13 C12 N11 126.7(2) . . ?
C12 N13 C14 112.4(2) . . ?
N13 C14 N19 127.8(2) . . ?
N13 C14 C15 126.4(2) . . ?
N19 C14 C15 105.81(19) . . ?
N17 C15 C16 132.4(2) . . ?
N17 C15 C14 110.2(2) . . ?
C16 C15 C14 117.34(19) . . ?
N11 C16 C15 116.28(19) . . ?
N11 C16 C21 114.66(19) . . ?
C15 C16 C21 129.1(2) . . ?
C18 N17 C15 103.33(19) . . ?
N17 C18 N19 114.9(2) . . ?
C18 N19 C14 105.73(19) . . ?
C18 N19 C27 126.3(2) . . ?
C14 N19 C27 127.9(2) . . ?
C26 C21 C22 122.4(2) . . ?
C26 C21 C16 123.0(2) . . ?
C22 C21 C16 114.58(19) . . ?
C23 C22 C21 116.6(2) . . ?
C23 C22 Ir1 128.27(17) . . ?
C21 C22 Ir1 115.09(15) . . ?
C24 C23 C22 121.0(2) . . ?
C23 C24 C25 121.0(2) . . ?
C26 C25 C24 119.6(2) . . ?
C25 C26 C21 119.3(2) . . ?
N19 C27 C28 111.0(2) . . ?
C32 N31 C36 120.91(19) . . ?
C32 N31 Ir1 123.79(15) . . ?
C36 N31 Ir1 115.30(15) . . ?
N33 C32 N31 126.4(2) . . ?
C32 N33 C34 112.4(2) . . ?
N33 C34 N39 127.1(2) . . ?
N33 C34 C35 126.9(2) . . ?
N39 C34 C35 106.1(2) . . ?
N37 C35 C36 132.6(2) . . ?
N37 C35 C34 110.2(2) . . ?
C36 C35 C34 117.2(2) . . ?
N31 C36 C35 116.2(2) . . ?
N31 C36 C41 114.4(2) . . ?
C35 C36 C41 129.4(2) . . ?
C38 N37 C35 103.3(2) . . ?
N37 C38 N39 115.1(2) . . ?
C38 N39 C34 105.4(2) . . ?
C38 N39 C47 128.0(2) . . ?
C34 N39 C47 126.3(2) . . ?
C46 C41 C42 122.1(2) . . ?
C46 C41 C36 123.2(2) . . ?
C42 C41 C36 114.7(2) . . ?
C43 C42 C41 116.5(2) . . ?
C43 C42 Ir1 128.62(19) . . ?
C41 C42 Ir1 114.90(16) . . ?
C44 C43 C42 121.3(3) . . ?
C43 C44 C45 121.1(2) . . ?
C46 C45 C44 119.6(3) . . ?
C45 C46 C41 119.3(3) . . ?
N39 C47 C48 110.6(2) . . ?
Cl2B C51 Cl1 108.5(5) . . ?
Cl1 C51 Cl2 111.6(3) . . ?

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
_geom_hbond_publ_flag
C12 H12 O1 0.95 2.59 3.214(3) 123.4 . yes
C27 H27B O2 0.99 2.32 3.298(3) 170.5 1_655 yes
C32 H32 O2 0.95 2.54 3.165(3) 123.4 . yes

_refine_diff_density_max         1.711
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.095

