# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_dm-59
_database_code_depnum_ccdc_archive 'CCDC 2175010'
loop_
_audit_author_name
_audit_author_address
'Daniel Mendoza-Espinosa'
;UAEH
Mexico
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2022-09-08
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.07.25 svn.r36e0af09 for OlexSys, GUI svn.r6444)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C19 H24 Cl3 Ir N4 O, C H4 O'
_chemical_formula_sum            'C20 H28 Cl3 Ir N4 O2'
_chemical_formula_weight         655.045
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ir -1.30390 7.98111 27.30490 16.72960 15.61150 5.83377 1.59279 8.86553 0.41792
45.00110 11.47220 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.0513(3)
_cell_length_b                   9.9959(3)
_cell_length_c                   14.4880(5)
_cell_angle_alpha                87.523(3)
_cell_angle_beta                 84.864(3)
_cell_angle_gamma                74.434(3)
_cell_volume                     1257.41(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    71161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8320
_cell_measurement_theta_min      25.8320
_exptl_absorpt_coefficient_mu    5.650
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             639.364
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.9976
_diffrn_reflns_Laue_measured_fraction_max 0.9379
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            71161
_diffrn_reflns_point_group_measured_fraction_full 0.9976
_diffrn_reflns_point_group_measured_fraction_max 0.9379
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.86
_diffrn_reflns_theta_min         2.94
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9379
_diffrn_measurement_device_type  Atlas
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_temperature      293(2)
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5314
_reflns_number_total             6785
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.1485
_refine_diff_density_min         -3.3579
_refine_diff_density_rms         0.2912
_refine_ls_d_res_high            0.7137
_refine_ls_d_res_low             6.9170
_refine_ls_goodness_of_fit_ref   1.1002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    49
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6785
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.0972
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+10.9871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1392
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 C12-H1
 1.886286 with sigma of 0.02
 Ir1-H1
 2.745493 with sigma of 0.02
 O0AA-C1AA \\sim O0Ab-C1Ab
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O0Ab) \\sim Ueq, Uanis(C1Ab) \\sim Ueq, Uanis(C1AA) \\sim Ueq,
Uanis(O0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O0Ab, C1Ab
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O0AA, C1AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O0AA(0.5) H0AA(0.5) C1AA(0.5) H1Aa(0.5) H1Ab(0.5) H1Ac(0.5)
 O0Ab(0.5) H0Ab(0.5) C1Ab(0.5) H1Ad(0.5) H1Ae(0.5) H1Af(0.5)
6.a Ternary CH refined with riding coordinates:
 C6(H6), C12(H12)
6.b Me refined with riding coordinates:
 C4(H4a,H4b,H4c), C11(H11a,H11b,H11c), C10(H10a,H10b,H10c), C19(H19a,H19b,
 H19c), C5(H5a,H5b,H5c)
6.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C14(H14), C18(H18), C17(H17), C15(H15)
6.d Idealised Me refined as rotating group:
 C1AA(H1Aa,H1Ab,H1Ac), C1Ab(H1Ad,H1Ae,H1Af)
6.e Idealised tetrahedral OH refined as rotating group:
 O0AA(H0AA), O0Ab(H0Ab)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Ir1 Ir 0.53345(8) 0.30568(8) 0.26798(6) 0.0447(4) Uani 1.000000 D . .
Cl3 Cl 0.3351(3) 0.4873(3) 0.21377(19) 0.0615(6) Uani 1.000000 . . .
Cl2 Cl 0.4456(3) 0.1385(2) 0.20071(16) 0.0540(5) Uani 1.000000 . . .
Cl1 Cl 0.3793(3) 0.2983(3) 0.40705(17) 0.0595(6) Uani 1.000000 . . .
O1 O 0.6172(6) 0.4551(6) 0.3291(4) 0.0441(13) Uani 1.000000 D . .
H1 H 0.574(4) 0.513(7) 0.372(5) 0.0661(19) Uiso 1.000000 D . .
N3 N 0.6756(6) 0.3190(6) 0.1513(4) 0.0342(13) Uani 1.000000 . . .
N4 N 0.8223(7) 0.3231(6) 0.1683(4) 0.0357(13) Uani 1.000000 . . .
N1 N 0.7177(7) 0.1593(7) 0.3191(4) 0.0379(14) Uani 1.000000 . . .
N2 N 0.8519(7) 0.1973(6) 0.3117(4) 0.0391(14) Uani 1.000000 . . .
C6 C 0.8639(9) 0.3243(7) 0.2616(5) 0.0372(15) Uani 1.000000 . . .
H6 H 0.9727(9) 0.3239(7) 0.2574(5) 0.0446(19) Uiso 1.000000 R . .
C13 C 0.7935(9) 0.5845(8) 0.2607(6) 0.0420(17) Uani 1.000000 . . .
C8 C 0.8125(10) 0.3325(9) 0.0186(6) 0.0487(19) Uani 1.000000 . . .
H8 H 0.8390(10) 0.3369(9) -0.0447(6) 0.058(2) Uiso 1.000000 R . .
C7 C 0.6680(10) 0.3247(8) 0.0607(6) 0.0447(18) Uani 1.000000 . . .
C1 C 0.7426(10) 0.0389(8) 0.3632(5) 0.0421(17) Uani 1.000000 . . .
C9 C 0.9068(10) 0.3324(8) 0.0874(6) 0.0441(18) Uani 1.000000 . . .
C2 C 0.8950(10) -0.0025(9) 0.3841(6) 0.049(2) Uani 1.000000 . . .
H2 H 0.9422(10) -0.0842(9) 0.4149(6) 0.059(2) Uiso 1.000000 R . .
C3 C 0.9628(10) 0.0977(9) 0.3514(6) 0.0486(19) Uani 1.000000 . . .
C14 C 0.9298(10) 0.6236(9) 0.2654(7) 0.054(2) Uani 1.000000 . . .
H14 H 1.0055(10) 0.5717(9) 0.3017(7) 0.064(3) Uiso 1.000000 R . .
C18 C 0.6860(11) 0.6606(9) 0.2049(6) 0.053(2) Uani 1.000000 . . .
H18 H 0.5956(11) 0.6351(9) 0.1995(6) 0.064(2) Uiso 1.000000 R . .
C4 C 0.6230(11) -0.0399(10) 0.3835(7) 0.055(2) Uani 1.000000 . . .
H4a H 0.6667(11) -0.1249(10) 0.4163(7) 0.083(3) Uiso 1.000000 R . .
H4b H 0.5372(11) 0.0155(10) 0.4208(7) 0.083(3) Uiso 1.000000 R . .
H4c H 0.5887(11) -0.0608(10) 0.3263(7) 0.083(3) Uiso 1.000000 R . .
C11 C 1.0713(11) 0.3388(12) 0.0827(7) 0.061(2) Uani 1.000000 . . .
H11a H 1.1092(11) 0.3451(12) 0.0191(7) 0.091(4) Uiso 1.000000 R . .
H11b H 1.0772(11) 0.4190(12) 0.1149(7) 0.091(4) Uiso 1.000000 R . .
H11c H 1.1326(11) 0.2565(12) 0.1112(7) 0.091(4) Uiso 1.000000 R . .
C17 C 0.7121(13) 0.7760(10) 0.1563(7) 0.061(2) Uani 1.000000 . . .
H17 H 0.6381(13) 0.8266(10) 0.1185(7) 0.074(3) Uiso 1.000000 R . .
C12 C 0.7740(9) 0.4563(8) 0.3131(6) 0.0430(17) Uani 1.000000 D . .
H12 H 0.8158(9) 0.4542(8) 0.3734(6) 0.052(2) Uiso 1.000000 R . .
C10 C 0.5330(12) 0.3164(12) 0.0136(7) 0.064(3) Uani 1.000000 . . .
H10a H 0.5549(12) 0.3229(12) -0.0522(7) 0.096(4) Uiso 1.000000 R . .
H10b H 0.5101(12) 0.2295(12) 0.0294(7) 0.096(4) Uiso 1.000000 R . .
H10c H 0.4463(12) 0.3915(12) 0.0331(7) 0.096(4) Uiso 1.000000 R . .
C16 C 0.8426(13) 0.8175(9) 0.1624(7) 0.059(2) Uani 1.000000 . . .
C15 C 0.9521(11) 0.7391(10) 0.2164(7) 0.060(2) Uani 1.000000 . . .
H15 H 1.0431(11) 0.7642(10) 0.2201(7) 0.072(3) Uiso 1.000000 R . .
C19 C 0.8690(15) 0.9454(11) 0.1119(9) 0.082(4) Uani 1.000000 . . .
H19a H 0.9670(15) 0.9567(11) 0.1250(9) 0.123(6) Uiso 1.000000 R . .
H19b H 0.8677(15) 0.9353(11) 0.0464(9) 0.123(6) Uiso 1.000000 R . .
H19c H 0.7891(15) 1.0254(11) 0.1322(9) 0.123(6) Uiso 1.000000 R . .
C5 C 1.1246(13) 0.1103(14) 0.3535(10) 0.086(4) Uani 1.000000 . . .
H5a H 1.1326(13) 0.1960(14) 0.3235(10) 0.129(6) Uiso 1.000000 R . .
H5b H 1.1494(13) 0.1092(14) 0.4166(10) 0.129(6) Uiso 1.000000 R . .
H5c H 1.1951(13) 0.0338(14) 0.3215(10) 0.129(6) Uiso 1.000000 R . .
O0AA O 0.466(3) 0.666(3) 0.4156(17) 0.095(7) Uani 0.500000 D U 1
C1AA C 0.302(3) 0.696(4) 0.433(2) 0.091(8) Uani 0.500000 D U 1
O0Ab O 0.449(2) 0.6214(18) 0.4425(14) 0.067(4) Uani 0.500000 D U 2
C1Ab C 0.337(3) 0.740(3) 0.409(2) 0.079(7) Uani 0.500000 D U 2
H1Aa H 0.256(3) 0.70(2) 0.375(3) 0.137(12) Uiso 0.500000 GR . 1
H1Ab H 0.276(3) 0.624(12) 0.471(12) 0.137(12) Uiso 0.500000 GR . 1
H1Ac H 0.264(4) 0.784(11) 0.463(13) 0.137(12) Uiso 0.500000 GR . 1
H1Ad H 0.345(15) 0.741(11) 0.342(2) 0.118(10) Uiso 0.500000 GR . 2
H1Ae H 0.236(3) 0.736(11) 0.432(11) 0.118(10) Uiso 0.500000 GR . 2
H1Af H 0.356(14) 0.824(3) 0.429(11) 0.118(10) Uiso 0.500000 GR . 2
H0AA H 0.504(4) 0.67(4) 0.464(6) 0.142(10) Uiso 0.500000 GR . 1
H0Ab H 0.48(2) 0.641(9) 0.490(10) 0.101(6) Uiso 0.500000 GR . 2

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Ir1 0.0000008(2) -0.00000007(12) 0.00000059(7) 0.00000005(12) 0.00000020(5)
0.00000027(5) 0.00000007(18) -0.00000016(7) 0.00000005(5) 0.00000038(7)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Ir1 0.00000002(2) -0.000000009(11) 0.000000013(6) 0.000000008(9) 0.000000008(4)
-0.000000001(3) -0.000000047(10) -0.000000029(3) -0.000000017(2) 0.000000007(3)
0.000000049(18) 0.000000033(6) 0.000000022(3) -0.000000014(3) 0.000000090(6)


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 Cl3 2.349(2) . y
Ir1 Cl2 2.317(2) . y
Ir1 Cl1 2.356(2) . y
Ir1 O1 2.105(5) . y
Ir1 N3 2.053(6) . y
Ir1 N1 2.071(6) . y
O1 H1 0.856(9) . ?
O1 C12 1.421(9) . ?
N3 N4 1.384(8) . ?
N3 C7 1.318(10) . ?
N4 C6 1.436(10) . ?
N4 C9 1.354(9) . ?
N1 N2 1.361(8) . ?
N1 C1 1.312(10) . ?
N2 C6 1.460(9) . ?
N2 C3 1.359(10) . ?
C6 H6 0.9800 . ?
C6 C12 1.536(11) . ?
C13 C14 1.398(11) . ?
C13 C18 1.367(12) . ?
C13 C12 1.505(11) . ?
C8 H8 0.9300 . ?
C8 C7 1.413(12) . ?
C8 C9 1.369(12) . ?
C7 C10 1.474(12) . ?
C1 C2 1.386(12) . ?
C1 C4 1.504(11) . ?
C9 C11 1.503(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.356(11) . ?
C3 C5 1.507(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(13) . ?
C18 H18 0.9300 . ?
C18 C17 1.388(13) . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.364(14) . ?
C12 H12 0.9800 . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C16 C15 1.370(15) . ?
C16 C19 1.509(12) . ?
C15 H15 0.9300 . ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 0.9600 . ?
C5 H5a 0.9600 . ?
C5 H5b 0.9600 . ?
C5 H5c 0.9600 . ?
O0AA C1AA 1.44(3) . ?
O0AA H0AA 0.8200 . ?
C1AA H1Aa 0.9600 . ?
C1AA H1Ab 0.9600 . ?
C1AA H1Ac 0.9600 . ?
O0Ab C1Ab 1.44(2) . ?
O0Ab H0Ab 0.8200 . ?
C1Ab H1Ad 0.9600 . ?
C1Ab H1Ae 0.9600 . ?
C1Ab H1Af 0.9600 . ?

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
Cl2 Ir1 Cl3 92.43(9) . . y
Cl1 Ir1 Cl3 89.19(10) . . y
Cl1 Ir1 Cl2 92.67(8) . . y
O1 Ir1 Cl3 88.52(18) . . y
O1 Ir1 Cl2 178.97(17) . . y
O1 Ir1 Cl1 87.74(15) . . y
N3 Ir1 Cl3 91.58(18) . . y
N3 Ir1 Cl2 90.93(17) . . y
N3 Ir1 Cl1 176.28(18) . . y
N3 Ir1 O1 88.6(2) . . y
N1 Ir1 Cl3 174.74(18) . . y
N1 Ir1 Cl2 92.73(18) . . y
N1 Ir1 Cl1 91.56(18) . . y
N1 Ir1 O1 86.3(2) . . y
N1 Ir1 N3 87.3(2) . . y
H1 O1 Ir1 129.2(17) . . ?
C12 O1 Ir1 121.0(4) . . ?
C12 O1 H1 109.0(16) . . ?
N4 N3 Ir1 114.6(5) . . ?
C7 N3 Ir1 137.7(5) . . ?
C7 N3 N4 107.7(6) . . ?
C6 N4 N3 120.7(6) . . ?
C9 N4 N3 110.2(6) . . ?
C9 N4 C6 129.0(6) . . ?
N2 N1 Ir1 114.5(5) . . ?
C1 N1 Ir1 137.9(5) . . ?
C1 N1 N2 107.5(6) . . ?
C6 N2 N1 120.9(6) . . ?
C3 N2 N1 109.7(6) . . ?
C3 N2 C6 129.3(7) . . ?
N2 C6 N4 110.5(6) . . ?
H6 C6 N4 106.8(4) . . ?
H6 C6 N2 106.8(4) . . ?
C12 C6 N4 112.7(6) . . ?
C12 C6 N2 112.7(6) . . ?
C12 C6 H6 106.8(4) . . ?
C18 C13 C14 118.6(8) . . ?
C12 C13 C14 118.9(8) . . ?
C12 C13 C18 122.4(7) . . ?
C7 C8 H8 126.0(5) . . ?
C9 C8 H8 126.0(5) . . ?
C9 C8 C7 108.1(7) . . ?
C8 C7 N3 108.0(7) . . ?
C10 C7 N3 124.8(8) . . ?
C10 C7 C8 127.1(8) . . ?
C2 C1 N1 108.9(7) . . ?
C4 C1 N1 123.9(8) . . ?
C4 C1 C2 127.1(7) . . ?
C8 C9 N4 106.0(7) . . ?
C11 C9 N4 123.0(8) . . ?
C11 C9 C8 130.9(8) . . ?
H2 C2 C1 126.2(4) . . ?
C3 C2 C1 107.7(7) . . ?
C3 C2 H2 126.2(5) . . ?
C2 C3 N2 106.2(7) . . ?
C5 C3 N2 121.9(8) . . ?
C5 C3 C2 131.9(8) . . ?
H14 C14 C13 120.0(5) . . ?
C15 C14 C13 120.1(9) . . ?
C15 C14 H14 120.0(6) . . ?
H18 C18 C13 120.1(5) . . ?
C17 C18 C13 119.8(9) . . ?
C17 C18 H18 120.1(6) . . ?
H4a C4 C1 109.5 . . ?
H4b C4 C1 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C1 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H11a C11 C9 109.5 . . ?
H11b C11 C9 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C9 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H17 C17 C18 118.9(6) . . ?
C16 C17 C18 122.1(10) . . ?
C16 C17 H17 118.9(6) . . ?
C6 C12 O1 109.1(6) . . ?
C13 C12 O1 112.5(7) . . ?
C13 C12 C6 111.0(6) . . ?
H12 C12 O1 108.0(4) . . ?
H12 C12 C6 108.0(4) . . ?
H12 C12 C13 108.0(4) . . ?
H10a C10 C7 109.5 . . ?
H10b C10 C7 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C7 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C15 C16 C17 118.0(8) . . ?
C19 C16 C17 122.2(11) . . ?
C19 C16 C15 119.8(10) . . ?
C16 C15 C14 121.3(9) . . ?
H15 C15 C14 119.4(6) . . ?
H15 C15 C16 119.4(5) . . ?
H19a C19 C16 109.5 . . ?
H19b C19 C16 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C16 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H5a C5 C3 109.5 . . ?
H5b C5 C3 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 C3 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H0AA O0AA C1AA 109.5 . . ?
H1Aa C1AA O0AA 109.5 . . ?
H1Ab C1AA O0AA 109.5 . . ?
H1Ab C1AA H1Aa 109.5 . . ?
H1Ac C1AA O0AA 109.5 . . ?
H1Ac C1AA H1Aa 109.5 . . ?
H1Ac C1AA H1Ab 109.5 . . ?
H0Ab O0Ab C1Ab 109.5 . . ?
H1Ad C1Ab O0Ab 109.5 . . ?
H1Ae C1Ab O0Ab 109.5 . . ?
H1Ae C1Ab H1Ad 109.5 . . ?
H1Af C1Ab O0Ab 109.5 . . ?
H1Af C1Ab H1Ad 109.5 . . ?
H1Af C1Ab H1Ae 109.5 . . ?

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 H1 O0AA 0.856(9) 1.69(5) 2.50(3) 156(10) .
O1 H1 O0Ab 0.856(9) 1.65(2) 2.492(18) 165(4) .

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
Ir1 O1 C12 C6 -9.0(5) . . . . ?
Ir1 O1 C12 C13 114.6(6) . . . . ?
Ir1 N3 N4 C6 -2.8(5) . . . . ?
Ir1 N3 N4 C9 -179.7(5) . . . . ?
Ir1 N3 C7 C8 -179.7(8) . . . . ?
Ir1 N3 C7 C10 -2.7(9) . . . . ?
Ir1 N1 N2 C6 -6.7(6) . . . . ?
Ir1 N1 N2 C3 176.8(6) . . . . ?
Ir1 N1 C1 C2 -175.5(9) . . . . ?
Ir1 N1 C1 C4 6.4(9) . . . . ?
O1 C12 C6 N4 68.6(7) . . . . ?
O1 C12 C6 N2 -57.3(7) . . . . ?
O1 C12 C13 C14 159.4(7) . . . . ?
O1 C12 C13 C18 -23.9(8) . . . . ?
N3 N4 C6 N2 62.2(6) . . . . ?
N3 N4 C6 C12 -64.9(6) . . . . ?
N3 N4 C9 C8 -0.7(6) . . . . ?
N3 N4 C9 C11 180.0(7) . . . . ?
N3 C7 C8 C9 -0.5(7) . . . . ?
N4 C6 N2 N1 -56.2(7) . . . . ?
N4 C6 N2 C3 119.5(7) . . . . ?
N4 C6 C12 C13 -55.9(7) . . . . ?
N4 C9 C8 C7 0.7(7) . . . . ?
N1 N2 C6 C12 70.9(7) . . . . ?
N1 N2 C3 C2 -0.3(7) . . . . ?
N1 N2 C3 C5 179.6(9) . . . . ?
N1 C1 C2 C3 0.3(8) . . . . ?
N2 C6 C12 C13 178.2(6) . . . . ?
N2 C3 C2 C1 -0.0(8) . . . . ?
C6 C12 C13 C14 -78.0(8) . . . . ?
C6 C12 C13 C18 98.7(8) . . . . ?
C13 C14 C15 C16 -0.1(11) . . . . ?
C13 C18 C17 C16 -0.2(11) . . . . ?
C1 C2 C3 C5 -179.9(9) . . . . ?
C14 C15 C16 C17 -1.7(12) . . . . ?
C14 C15 C16 C19 178.3(10) . . . . ?
C18 C17 C16 C15 1.9(12) . . . . ?
C18 C17 C16 C19 -178.1(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Ir1 H1 1 2.7455 0.0200 0.0168
O1 H1 1 0.8500 0.0100 -0.0064
C12 H1 1 1.8863 0.0200 0.0034

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
O0AA C1AA 1 1
O0Ab C1Ab 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.4379 0.0004 0.0004

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
O0AA C1AA 0.004000 -0.000758 0.000008 0.002329
O0Ab C1Ab 0.004000 -0.000636 -0.000588 -0.000128

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O0AA 0.0100
C1AA 0.0100
O0Ab 0.0100
C1Ab 0.0100

####################################################################### 
# 
# 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_dm-58
_database_code_depnum_ccdc_archive 'CCDC 2175011'
loop_
_audit_author_name
_audit_author_address
'Daniel Mendoza-Espinosa'
;UAEH
Mexico
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT375_dm-58               
;
PROBLEM: Strange C-O-H Geometry (C-O  >   1.45 Ang) .....         O1 Check 
RESPONSE: This unusual geometry is due to the disordered methanol solvent molecule in the structure
;
# end Validation Reply Form
_audit_creation_date             2022-09-08
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.07.25 svn.r36e0af09 for OlexSys, GUI svn.r6444)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C19 H24 Cl3 N4 O Rh, C H4 O'
_chemical_formula_sum            'C20 H28 Cl3 N4 O2 Rh'
_chemical_formula_weight         565.734
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Rh -1.11611 0.93962 19.29570 14.35010 4.73425 1.28918 0.75154 8.21758 25.87490
98.60620 5.32800 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.9834(4)
_cell_length_b                   9.9561(7)
_cell_length_c                   14.3414(11)
_cell_angle_alpha                88.110(6)
_cell_angle_beta                 86.549(5)
_cell_angle_gamma                75.125(5)
_cell_volume                     1237.25(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8320
_cell_measurement_theta_min      3.5630
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             574.921
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.8862
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21804
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.8862
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.65
_diffrn_reflns_theta_min         3.00
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.8862
_diffrn_measurement_device_type  Atlas
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_temperature      293(2)
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                4101
_reflns_number_total             6190
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.9714
_refine_diff_density_min         -0.9469
_refine_diff_density_rms         0.1877
_refine_ls_d_res_high            0.7184
_refine_ls_d_res_low             6.7822
_refine_ls_goodness_of_fit_ref   1.0248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     314
_refine_ls_number_reflns         6190
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.0244
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+0.0268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1067
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C3-O1 \\sim C3a-O1a
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C3, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O1(0.5) H1(0.5) C3(0.5) H3a(0.5) H3b(0.5) H3c(0.5) O1a(0.5)
 H1a(0.5) C3a(0.5) H3aa(0.5) H3ab(0.5) H3ac(0.5) H3a(0.5) H3b(0.5) H3c(0.5)
 H3aa(0.5) H3ab(0.5) H3ac(0.5) H3d(0.5) H1a(0.5) H3d(0.5) H3d(0.5) H1(0.5)
5.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00E(H00E)
5.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N)
5.c Idealised Me refined as rotating group:
 C00L(H00b,H00d,H00f), C00P(H00h,H00i,H00l), C00Q(H00o,H00p,H00q), C00R(H00r,
 H00s,H00t), C00S(H00u,H00v,H00w), C3(H3a,H3b,H3c), C3a(H3aa,H3ab,H3ac)
5.d Idealised tetrahedral OH refined as rotating group:
 O1a(H1a), O1(H1), O005(H005)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Rh01 Rh 0.45861(7) 0.69584(6) 0.23140(4) 0.0364(3) Uani 1.000000 . . .
Cl02 Cl 0.55112(11) 0.85987(10) 0.30061(7) 0.0464(3) Uani 1.000000 . . .
Cl03 Cl 0.61186(12) 0.70181(11) 0.09461(7) 0.0563(3) Uani 1.000000 . . .
Cl04 Cl 0.65258(11) 0.51355(10) 0.28666(8) 0.0586(3) Uani 1.000000 . . .
O005 O 0.3678(3) 0.5509(3) 0.16627(18) 0.0464(7) Uani 1.000000 . . .
N006 N 0.1700(3) 0.6811(3) 0.33023(19) 0.0317(6) Uani 1.000000 . . .
N007 N 0.2774(3) 0.8425(3) 0.17981(19) 0.0337(7) Uani 1.000000 . . .
N008 N 0.3184(3) 0.6832(3) 0.34701(19) 0.0308(6) Uani 1.000000 . . .
N009 N 0.1374(3) 0.8090(3) 0.1864(2) 0.0356(7) Uani 1.000000 . . .
C00A C 0.1244(4) 0.6809(3) 0.2356(2) 0.0341(8) Uani 1.000000 . . .
H00A H 0.0148(4) 0.6821(3) 0.2393(2) 0.0409(9) Uiso 1.000000 R . .
C00B C 0.0886(4) 0.6706(3) 0.4118(2) 0.0365(8) Uani 1.000000 . . .
C00C C 0.1859(4) 0.6682(4) 0.4808(3) 0.0415(9) Uani 1.000000 . . .
H00C H 0.1622(4) 0.6621(4) 0.5446(3) 0.0499(11) Uiso 1.000000 R . .
C00D C 0.3280(4) 0.6765(3) 0.4395(3) 0.0396(9) Uani 1.000000 . . .
C00E C 0.2094(4) 0.5509(4) 0.1823(3) 0.0395(9) Uani 1.000000 . . .
H00E H 0.1638(4) 0.5538(4) 0.1216(3) 0.0474(10) Uiso 1.000000 R . .
C00F C 0.2523(4) 0.9649(3) 0.1350(2) 0.0358(8) Uani 1.000000 . . .
C00G C 0.0552(4) 0.3819(4) 0.2300(3) 0.0452(9) Uani 1.000000 . . .
H00G H -0.0219(4) 0.4333(4) 0.1931(3) 0.0543(11) Uiso 1.000000 R . .
C00H C 0.0272(4) 0.9095(4) 0.1475(3) 0.0417(9) Uani 1.000000 . . .
C00I C 0.1918(4) 0.4215(3) 0.2349(2) 0.0367(8) Uani 1.000000 . . .
C00J C 0.0983(5) 1.0072(4) 0.1140(3) 0.0441(9) Uani 1.000000 . . .
H00J H 0.0517(5) 1.0888(4) 0.0823(3) 0.0529(11) Uiso 1.000000 R . .
C00K C 0.3052(5) 0.3437(4) 0.2903(3) 0.0471(10) Uani 1.000000 . . .
H00K H 0.3969(5) 0.3694(4) 0.2951(3) 0.0566(12) Uiso 1.000000 R . .
C00L C 0.3744(5) 1.0393(4) 0.1146(3) 0.0483(10) Uani 1.000000 . . .
H00b H 0.3622(18) 1.1127(17) 0.1585(11) 0.0725(15) Uiso 1.000000 GR . .
H00d H 0.4738(5) 0.9754(7) 0.1200(18) 0.0725(15) Uiso 1.000000 GR . .
H00f H 0.3661(19) 1.078(2) 0.0524(7) 0.0725(15) Uiso 1.000000 GR . .
C00M C 0.2811(5) 0.2272(4) 0.3385(3) 0.0533(11) Uani 1.000000 . . .
H00M H 0.3582(5) 0.1751(4) 0.3751(3) 0.0640(13) Uiso 1.000000 R . .
C00N C 0.0330(5) 0.2657(4) 0.2799(3) 0.0503(10) Uani 1.000000 . . .
H00N H -0.0598(5) 0.2414(4) 0.2768(3) 0.0603(13) Uiso 1.000000 R . .
C00O C 0.1455(5) 0.1865(4) 0.3337(3) 0.0489(10) Uani 1.000000 . . .
C00P C 0.4674(5) 0.6845(5) 0.4882(3) 0.0586(11) Uani 1.000000 . . .
H00h H 0.5582(5) 0.647(3) 0.4492(9) 0.0879(17) Uiso 1.000000 GR . .
H00i H 0.4618(17) 0.7798(6) 0.5009(18) 0.0879(17) Uiso 1.000000 GR . .
H00l H 0.4721(19) 0.632(3) 0.5459(10) 0.0879(17) Uiso 1.000000 GR . .
C00Q C -0.0762(4) 0.6641(5) 0.4150(3) 0.0552(11) Uani 1.000000 . . .
H00o H -0.1383(7) 0.7485(13) 0.3888(17) 0.0828(17) Uiso 1.000000 GR . .
H00p H -0.0846(7) 0.5865(17) 0.3795(16) 0.0828(17) Uiso 1.000000 GR . .
H00q H -0.1113(10) 0.653(3) 0.4787(3) 0.0828(17) Uiso 1.000000 GR . .
C00R C -0.1358(5) 0.9017(5) 0.1460(4) 0.0725(15) Uani 1.000000 . . .
H00r H -0.1385(5) 0.8117(14) 0.125(2) 0.109(2) Uiso 1.000000 GR . .
H00s H -0.1839(12) 0.916(3) 0.2077(6) 0.109(2) Uiso 1.000000 GR . .
H00t H -0.1902(11) 0.972(2) 0.1041(18) 0.109(2) Uiso 1.000000 GR . .
C00S C 0.1239(6) 0.0582(4) 0.3865(3) 0.0704(14) Uani 1.000000 . . .
H00u H 0.2180(13) -0.0140(12) 0.382(2) 0.106(2) Uiso 1.000000 GR . .
H00v H 0.097(4) 0.0800(10) 0.4511(6) 0.106(2) Uiso 1.000000 GR . .
H00w H 0.043(3) 0.027(2) 0.3604(16) 0.106(2) Uiso 1.000000 GR . .
C3 C 0.3390(18) 0.7230(13) -0.0830(9) 0.073(3) Uani 0.500000 D U 1
O1 O 0.3133(11) 0.5992(7) -0.0211(5) 0.084(2) Uani 0.500000 D U 1
C3a C 0.2929(18) 0.6972(18) -0.0727(12) 0.082(5) Uiso 0.500000 D . 2
O1a O 0.4649(8) 0.6464(7) -0.0741(5) 0.0747(18) Uiso 0.500000 D . 2
H3a H 0.291(8) 0.725(5) -0.141(2) 0.109(5) Uiso 0.500000 GR . 1
H3b H 0.295(8) 0.8085(14) -0.051(2) 0.109(5) Uiso 0.500000 GR . 1
H3c H 0.4476(18) 0.713(4) -0.095(4) 0.109(5) Uiso 0.500000 GR . 1
H3aa H 0.2632(18) 0.748(7) -0.130(3) 0.123(8) Uiso 0.500000 GR . 2
H3ab H 0.2482(18) 0.6193(18) -0.067(6) 0.123(8) Uiso 0.500000 GR . 2
H3ac H 0.2570(19) 0.757(7) -0.020(3) 0.123(8) Uiso 0.500000 GR . 2
H1a H 0.4891(9) 0.579(7) -0.038(6) 0.112(3) Uiso 0.500000 GR . 2
H1 H 0.338(14) 0.528(2) -0.051(3) 0.125(3) Uiso 0.500000 GR . 1
H005 H 0.3857(12) 0.564(5) 0.1105(5) 0.0697(10) Uiso 1.000000 GR . .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Rh01 -0.0000004(2) 0.00000053(13) -0.00000018(8) 0.00000006(12) 0.00000008(5)
-0.00000021(5) -0.00000019(18) -0.00000015(6) 0.00000002(4) -0.00000029(6)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Rh01 0.00000012(2) -0.000000015(12) -0.000000018(7) -0.000000014(9)
0.000000018(4) -0.000000004(3) 0.000000006(11) -0.000000021(3) 0.000000001(2)
0.000000008(3) 0.000000018(19) 0.000000010(5) 0.000000002(3) 0.000000005(2)
-0.000000002(4)


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
Rh01 Cl02 2.2904(11) . y
Rh01 Cl03 2.3360(11) . y
Rh01 Cl04 2.3251(12) . y
Rh01 O005 2.099(2) . y
Rh01 N007 2.045(3) . y
Rh01 N008 2.041(3) . y
O005 C00E 1.427(4) . ?
O005 H005 0.8200 . ?
N006 N008 1.375(4) . ?
N006 C00A 1.441(4) . ?
N006 C00B 1.357(4) . ?
N007 N009 1.379(4) . ?
N007 C00F 1.332(4) . ?
N008 C00D 1.332(4) . ?
N009 C00A 1.465(4) . ?
N009 C00H 1.347(5) . ?
C00A H00A 0.9800 . ?
C00A C00E 1.527(5) . ?
C00B C00C 1.355(5) . ?
C00B C00Q 1.496(5) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.396(5) . ?
C00D C00P 1.491(5) . ?
C00E H00E 0.9800 . ?
C00E C00I 1.511(5) . ?
C00F C00J 1.388(5) . ?
C00F C00L 1.483(5) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.388(5) . ?
C00G C00N 1.392(5) . ?
C00H C00J 1.355(5) . ?
C00H C00R 1.487(5) . ?
C00I C00K 1.386(5) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00M 1.389(5) . ?
C00L H00b 0.9600 . ?
C00L H00d 0.9600 . ?
C00L H00f 0.9600 . ?
C00M H00M 0.9300 . ?
C00M C00O 1.385(6) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.372(6) . ?
C00O C00S 1.512(5) . ?
C00P H00h 0.9600 . ?
C00P H00i 0.9600 . ?
C00P H00l 0.9600 . ?
C00Q H00o 0.9600 . ?
C00Q H00p 0.9600 . ?
C00Q H00q 0.9600 . ?
C00R H00r 0.9600 . ?
C00R H00s 0.9600 . ?
C00R H00t 0.9600 . ?
C00S H00u 0.9600 . ?
C00S H00v 0.9600 . ?
C00S H00w 0.9600 . ?
C3 O1 1.552(14) . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?
O1 H1 0.8200 . ?
C3a O1a 1.497(16) . ?
C3a H3aa 0.9600 . ?
C3a H3ab 0.9600 . ?
C3a H3ac 0.9600 . ?
O1a H1a 0.8200 . ?

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
Cl03 Rh01 Cl02 92.52(4) . . y
Cl04 Rh01 Cl02 92.79(4) . . y
Cl04 Rh01 Cl03 88.94(4) . . y
O005 Rh01 Cl02 178.07(8) . . y
O005 Rh01 Cl03 87.53(7) . . y
O005 Rh01 Cl04 89.15(8) . . y
N007 Rh01 Cl02 92.44(8) . . y
N007 Rh01 Cl03 92.12(8) . . y
N007 Rh01 Cl04 174.62(8) . . y
N007 Rh01 O005 85.63(11) . . y
N008 Rh01 Cl02 90.85(8) . . y
N008 Rh01 Cl03 176.60(8) . . y
N008 Rh01 Cl04 91.32(8) . . y
N008 Rh01 O005 89.08(10) . . y
N008 Rh01 N007 87.31(11) . . y
C00E O005 Rh01 120.7 . . ?
H005 O005 Rh01 103.4 . . ?
H005 O005 C00E 109.5 . . ?
C00A N006 N008 120.0(3) . . ?
C00B N006 N008 110.4(3) . . ?
C00B N006 C00A 129.4(3) . . ?
N009 N007 Rh01 115.57(19) . . ?
C00F N007 Rh01 138.5(2) . . ?
C00F N007 N009 105.8(3) . . ?
N006 N008 Rh01 115.7(2) . . ?
C00D N008 Rh01 137.8(2) . . ?
C00D N008 N006 106.5(3) . . ?
C00A N009 N007 119.5(3) . . ?
C00H N009 N007 111.0(3) . . ?
C00H N009 C00A 129.4(3) . . ?
N009 C00A N006 110.1(3) . . ?
H00A C00A N006 106.81(17) . . ?
H00A C00A N009 106.81(18) . . ?
C00E C00A N006 113.5(3) . . ?
C00E C00A N009 112.4(3) . . ?
C00E C00A H00A 106.81(18) . . ?
C00C C00B N006 106.3(3) . . ?
C00Q C00B N006 122.3(3) . . ?
C00Q C00B C00C 131.4(3) . . ?
H00C C00C C00B 126.0(2) . . ?
C00D C00C C00B 108.1(3) . . ?
C00D C00C H00C 126.0(2) . . ?
C00C C00D N008 108.7(3) . . ?
C00P C00D N008 124.2(3) . . ?
C00P C00D C00C 127.0(4) . . ?
C00A C00E O005 109.4(3) . . ?
H00E C00E O005 108.40(19) . . ?
H00E C00E C00A 108.40(19) . . ?
C00I C00E O005 111.6(3) . . ?
C00I C00E C00A 110.6(3) . . ?
C00I C00E H00E 108.4(2) . . ?
C00J C00F N007 108.9(3) . . ?
C00L C00F N007 123.0(3) . . ?
C00L C00F C00J 128.1(3) . . ?
C00I C00G H00G 119.8(2) . . ?
C00N C00G H00G 119.8(2) . . ?
C00N C00G C00I 120.3(4) . . ?
C00J C00H N009 105.9(3) . . ?
C00R C00H N009 122.6(3) . . ?
C00R C00H C00J 131.5(4) . . ?
C00G C00I C00E 118.8(3) . . ?
C00K C00I C00E 122.2(3) . . ?
C00K C00I C00G 119.0(3) . . ?
C00H C00J C00F 108.4(3) . . ?
H00J C00J C00F 125.79(19) . . ?
H00J C00J C00H 125.8(2) . . ?
H00K C00K C00I 120.2(2) . . ?
C00M C00K C00I 119.6(4) . . ?
C00M C00K H00K 120.2(3) . . ?
H00b C00L C00F 109.5 . . ?
H00d C00L C00F 109.5 . . ?
H00d C00L H00b 109.5 . . ?
H00f C00L C00F 109.5 . . ?
H00f C00L H00b 109.5 . . ?
H00f C00L H00d 109.5 . . ?
H00M C00M C00K 119.1(3) . . ?
C00O C00M C00K 121.9(4) . . ?
C00O C00M H00M 119.1(2) . . ?
H00N C00N C00G 119.4(2) . . ?
C00O C00N C00G 121.2(4) . . ?
C00O C00N H00N 119.4(2) . . ?
C00N C00O C00M 118.0(3) . . ?
C00S C00O C00M 120.4(4) . . ?
C00S C00O C00N 121.6(4) . . ?
H00h C00P C00D 109.5 . . ?
H00i C00P C00D 109.5 . . ?
H00i C00P H00h 109.5 . . ?
H00l C00P C00D 109.5 . . ?
H00l C00P H00h 109.5 . . ?
H00l C00P H00i 109.5 . . ?
H00o C00Q C00B 109.5 . . ?
H00p C00Q C00B 109.5 . . ?
H00p C00Q H00o 109.5 . . ?
H00q C00Q C00B 109.5 . . ?
H00q C00Q H00o 109.5 . . ?
H00q C00Q H00p 109.5 . . ?
H00r C00R C00H 109.5 . . ?
H00s C00R C00H 109.5 . . ?
H00s C00R H00r 109.5 . . ?
H00t C00R C00H 109.5 . . ?
H00t C00R H00r 109.5 . . ?
H00t C00R H00s 109.5 . . ?
H00u C00S C00O 109.5 . . ?
H00v C00S C00O 109.5 . . ?
H00v C00S H00u 109.5 . . ?
H00w C00S C00O 109.5 . . ?
H00w C00S H00u 109.5 . . ?
H00w C00S H00v 109.5 . . ?
H3a C3 O1 109.5 . . ?
H3b C3 O1 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 O1 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H1 O1 C3 109.5 . . ?
H3aa C3a O1a 109.5 . . ?
H3ab C3a O1a 109.5 . . ?
H3ab C3a H3aa 109.5 . . ?
H3ac C3a O1a 109.5 . . ?
H3ac C3a H3aa 109.5 . . ?
H3ac C3a H3ab 109.5 . . ?
H1a O1a C3a 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C3 O1 1 1
C3a O1a 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.5245 0.0279 0.0279

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C3 O1 0.004000 -0.003723 0.000532 0.009312

