# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_s22djl22
_database_code_depnum_ccdc_archive 'CCDC 2277155'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H42 Cl Cu N2'
_chemical_formula_sum            'C33 H50 Cl Cu N2 O'
_chemical_formula_weight         589.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.88500(10)
_cell_length_b                   17.39480(10)
_cell_length_c                   20.9436(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6515.68(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28871
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.5080
_cell_measurement_theta_min      4.1160
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.067
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64647
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.601
_diffrn_reflns_theta_min         4.126
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5646
_reflns_number_total             6452
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6452
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+1.4827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          
;
The asymmetric unit contains a region of disordered solvent in addition 
to one molecule of the copper complex. The former was treated using the 
solvent-mask algorithm available in Olex-2, and an allowance made for 
the presence of eight THF moieties (per unit cell) in the formula as 
presented. 55:45 disorder was modelled for C16 and C17. Distance 
and ADP restraints were employed, on merit, in the disordered 
region to assist convergence.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15-C16 \\sim C15-C16A \\sim C15-C17 \\sim C15-C17A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C16 \\sim C17 \\sim C16A \\sim C17A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: H15(0.55) H15A(0.45) C16(0.55) H16A(0.55) H16B(0.55) H16C(0.55)
 C17(0.55) H17A(0.55) H17B(0.55) H17C(0.55) C16A(0.45) H16D(0.45) H16E(0.45)
 H16F(0.45) C17A(0.45) H17D(0.45) H17E(0.45) H17F(0.45)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C15(H15A), C24(H24), C27(H27)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.69533(2) 0.52316(2) 0.57825(2) 0.02471(7) Uani 1 1 d . . . . .
Cl1 Cl 0.63740(2) 0.62655(2) 0.59442(2) 0.04340(10) Uani 1 1 d . . . . .
N1 N 0.82620(6) 0.43493(6) 0.56898(5) 0.0252(2) Uani 1 1 d . . . . .
N2 N 0.71682(6) 0.36320(7) 0.56276(6) 0.0276(2) Uani 1 1 d . . . . .
C1 C 0.75104(7) 0.43128(7) 0.56821(6) 0.0237(3) Uani 1 1 d . . . . .
C2 C 0.87695(8) 0.36865(9) 0.58018(8) 0.0371(3) Uani 1 1 d . . . . .
H2A H 0.8572 0.3377 0.6161 0.045 Uiso 1 1 calc R U . . .
H2B H 0.9267 0.3883 0.5929 0.045 Uiso 1 1 calc R U . . .
C3 C 0.88596(9) 0.31743(9) 0.52275(10) 0.0445(4) Uani 1 1 d . . . . .
H3A H 0.9157 0.2717 0.5348 0.053 Uiso 1 1 calc R U . . .
H3B H 0.9138 0.3455 0.4892 0.053 Uiso 1 1 calc R U . . .
C4 C 0.81046(9) 0.29145(10) 0.49608(10) 0.0461(4) Uani 1 1 d . . . . .
H4A H 0.7949 0.3278 0.4622 0.055 Uiso 1 1 calc R U . . .
H4B H 0.8166 0.2403 0.4761 0.055 Uiso 1 1 calc R U . . .
C5 C 0.74869(8) 0.28668(8) 0.54580(10) 0.0406(4) Uani 1 1 d . . . . .
H5A H 0.7082 0.2534 0.5293 0.049 Uiso 1 1 calc R U . . .
H5B H 0.7689 0.2623 0.5849 0.049 Uiso 1 1 calc R U . . .
C6 C 0.63620(7) 0.36286(7) 0.57130(7) 0.0247(3) Uani 1 1 d . . . . .
C7 C 0.59005(8) 0.36703(8) 0.51735(7) 0.0289(3) Uani 1 1 d . . . . .
C8 C 0.51284(8) 0.36285(8) 0.52676(8) 0.0342(3) Uani 1 1 d . . . . .
H8 H 0.4802 0.3652 0.4910 0.041 Uiso 1 1 calc R U . . .
C9 C 0.48354(8) 0.35526(9) 0.58730(8) 0.0362(3) Uani 1 1 d . . . . .
H9 H 0.4309 0.3519 0.5928 0.043 Uiso 1 1 calc R U . . .
C10 C 0.52958(8) 0.35254(8) 0.63999(7) 0.0331(3) Uani 1 1 d . . . . .
H10 H 0.5083 0.3479 0.6814 0.040 Uiso 1 1 calc R U . . .
C11 C 0.60729(8) 0.35650(8) 0.63320(7) 0.0279(3) Uani 1 1 d . . . . .
C12 C 0.62041(9) 0.37973(9) 0.45051(7) 0.0372(3) Uani 1 1 d . . . . .
H12 H 0.6761 0.3831 0.4533 0.045 Uiso 1 1 calc R U . . .
C13 C 0.59109(12) 0.45568(11) 0.42361(9) 0.0506(4) Uani 1 1 d . . . . .
H13A H 0.5370 0.4519 0.4168 0.076 Uiso 1 1 calc R U . . .
H13B H 0.6159 0.4666 0.3829 0.076 Uiso 1 1 calc R U . . .
H13C H 0.6016 0.4973 0.4539 0.076 Uiso 1 1 calc R U . . .
C14 C 0.60061(17) 0.31356(12) 0.40582(10) 0.0702(7) Uani 1 1 d . . . . .
H14A H 0.6228 0.2659 0.4220 0.105 Uiso 1 1 calc R U . . .
H14B H 0.6201 0.3244 0.3630 0.105 Uiso 1 1 calc R U . . .
H14C H 0.5461 0.3079 0.4038 0.105 Uiso 1 1 calc R U . . .
C15 C 0.65664(9) 0.35653(9) 0.69209(8) 0.0389(3) Uani 1 1 d D . . . .
H15 H 0.7100 0.3491 0.6792 0.047 Uiso 0.55 1 calc R U P A 1
H15A H 0.7086 0.3655 0.6761 0.047 Uiso 0.45 1 calc R U P B 2
C18 C 0.85990(7) 0.51045(7) 0.57117(6) 0.0240(3) Uani 1 1 d . . . . .
C19 C 0.87446(7) 0.54926(8) 0.51394(7) 0.0273(3) Uani 1 1 d . . . . .
C20 C 0.90949(8) 0.62092(8) 0.51756(7) 0.0319(3) Uani 1 1 d . . . . .
H20 H 0.9200 0.6482 0.4793 0.038 Uiso 1 1 calc R U . . .
C21 C 0.92904(8) 0.65280(8) 0.57542(8) 0.0345(3) Uani 1 1 d . . . . .
H21 H 0.9532 0.7014 0.5769 0.041 Uiso 1 1 calc R U . . .
C22 C 0.91337(8) 0.61371(9) 0.63141(8) 0.0339(3) Uani 1 1 d . . . . .
H22 H 0.9268 0.6361 0.6712 0.041 Uiso 1 1 calc R U . . .
C23 C 0.87835(7) 0.54212(8) 0.63069(7) 0.0285(3) Uani 1 1 d . . . . .
C24 C 0.85186(9) 0.51769(9) 0.44943(7) 0.0360(3) Uani 1 1 d . . . . .
H24 H 0.8340 0.4638 0.4558 0.043 Uiso 1 1 calc R U . . .
C25 C 0.78704(10) 0.56448(14) 0.42161(8) 0.0539(5) Uani 1 1 d . . . . .
H25A H 0.7464 0.5673 0.4529 0.081 Uiso 1 1 calc R U . . .
H25B H 0.7689 0.5396 0.3826 0.081 Uiso 1 1 calc R U . . .
H25C H 0.8044 0.6165 0.4115 0.081 Uiso 1 1 calc R U . . .
C26 C 0.91759(11) 0.51533(12) 0.40295(8) 0.0480(4) Uani 1 1 d . . . . .
H26A H 0.9349 0.5678 0.3945 0.072 Uiso 1 1 calc R U . . .
H26B H 0.9016 0.4914 0.3628 0.072 Uiso 1 1 calc R U . . .
H26C H 0.9584 0.4852 0.4216 0.072 Uiso 1 1 calc R U . . .
C27 C 0.85997(9) 0.50306(10) 0.69368(7) 0.0377(3) Uani 1 1 d . . . . .
H27 H 0.8310 0.4553 0.6841 0.045 Uiso 1 1 calc R U . . .
C28 C 0.81094(10) 0.55533(13) 0.73528(8) 0.0509(4) Uani 1 1 d . . . . .
H28A H 0.8402 0.5999 0.7492 0.076 Uiso 1 1 calc R U . . .
H28B H 0.7936 0.5267 0.7727 0.076 Uiso 1 1 calc R U . . .
H28C H 0.7677 0.5728 0.7105 0.076 Uiso 1 1 calc R U . . .
C29 C 0.93075(11) 0.47993(12) 0.73005(9) 0.0519(4) Uani 1 1 d . . . . .
H29A H 0.9602 0.4442 0.7040 0.078 Uiso 1 1 calc R U . . .
H29B H 0.9168 0.4549 0.7702 0.078 Uiso 1 1 calc R U . . .
H29C H 0.9606 0.5259 0.7392 0.078 Uiso 1 1 calc R U . . .
C16 C 0.6477(7) 0.4349(3) 0.7246(3) 0.0473(15) Uani 0.55 1 d D U P C 1
H16A H 0.5957 0.4415 0.7384 0.071 Uiso 0.55 1 calc R U P C 1
H16B H 0.6608 0.4758 0.6944 0.071 Uiso 0.55 1 calc R U P C 1
H16C H 0.6808 0.4376 0.7618 0.071 Uiso 0.55 1 calc R U P C 1
C17 C 0.6352(4) 0.2960(3) 0.7423(2) 0.0620(15) Uani 0.55 1 d D U P C 1
H17A H 0.6405 0.2445 0.7239 0.093 Uiso 0.55 1 calc R U P C 1
H17B H 0.5832 0.3040 0.7556 0.093 Uiso 0.55 1 calc R U P C 1
H17C H 0.6681 0.3009 0.7795 0.093 Uiso 0.55 1 calc R U P C 1
C16A C 0.6408(9) 0.4223(4) 0.7385(5) 0.063(3) Uani 0.45 1 d D U P C 2
H16D H 0.6434 0.4714 0.7156 0.094 Uiso 0.45 1 calc R U P C 2
H16E H 0.6780 0.4218 0.7728 0.094 Uiso 0.45 1 calc R U P C 2
H16F H 0.5907 0.4160 0.7567 0.094 Uiso 0.45 1 calc R U P C 2
C17A C 0.6573(5) 0.2757(3) 0.7214(4) 0.077(2) Uani 0.45 1 d D U P C 2
H17D H 0.6887 0.2756 0.7597 0.116 Uiso 0.45 1 calc R U P C 2
H17E H 0.6774 0.2390 0.6903 0.116 Uiso 0.45 1 calc R U P C 2
H17F H 0.6062 0.2608 0.7329 0.116 Uiso 0.45 1 calc R U P C 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
Cu1 Cl1 2.1031(4) . ?
Cu1 C1 1.8951(13) . ?
N1 C1 1.3458(17) . ?
N1 C2 1.4859(17) . ?
N1 C18 1.4461(17) . ?
N2 C1 1.3379(17) . ?
N2 C5 1.4910(17) . ?
N2 C6 1.4530(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.505(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.530(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.520(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.401(2) . ?
C6 C11 1.4000(19) . ?
C7 C8 1.397(2) . ?
C7 C12 1.518(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.3988(19) . ?
C11 C15 1.517(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.529(2) . ?
C12 C14 1.525(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 H15A 1.0000 . ?
C15 C16 1.532(3) . ?
C15 C17 1.537(3) . ?
C15 C16A 1.528(4) . ?
C15 C17A 1.534(4) . ?
C18 C19 1.4001(19) . ?
C18 C23 1.402(2) . ?
C19 C20 1.397(2) . ?
C19 C24 1.513(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(2) . ?
C23 C27 1.520(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.532(2) . ?
C24 C26 1.527(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.535(2) . ?
C27 C29 1.531(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?

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 Cu1 Cl1 176.50(4) . . ?
C1 N1 C2 125.13(11) . . ?
C1 N1 C18 117.36(11) . . ?
C18 N1 C2 116.44(11) . . ?
C1 N2 C5 129.47(11) . . ?
C1 N2 C6 116.55(11) . . ?
C6 N2 C5 113.90(11) . . ?
N1 C1 Cu1 118.95(9) . . ?
N2 C1 Cu1 121.03(9) . . ?
N2 C1 N1 119.98(12) . . ?
N1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
N1 C2 C3 113.49(13) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C2 C3 C4 111.85(12) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.04(16) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
N2 C5 C4 113.09(13) . . ?
N2 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 N2 119.02(12) . . ?
C11 C6 N2 118.74(12) . . ?
C11 C6 C7 122.22(12) . . ?
C6 C7 C12 122.73(13) . . ?
C8 C7 C6 117.77(13) . . ?
C8 C7 C12 119.43(14) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.70(14) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.85(13) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.72(14) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C15 122.56(12) . . ?
C10 C11 C6 117.71(13) . . ?
C10 C11 C15 119.70(13) . . ?
C7 C12 H12 108.2 . . ?
C7 C12 C13 110.06(14) . . ?
C7 C12 C14 111.91(14) . . ?
C13 C12 H12 108.2 . . ?
C14 C12 H12 108.2 . . ?
C14 C12 C13 110.27(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 109.6 . . ?
C11 C15 H15A 105.6 . . ?
C11 C15 C16 107.5(5) . . ?
C11 C15 C17 114.2(3) . . ?
C11 C15 C16A 114.2(6) . . ?
C11 C15 C17A 109.2(3) . . ?
C16 C15 H15 109.6 . . ?
C16 C15 C17 106.2(4) . . ?
C17 C15 H15 109.6 . . ?
C16A C15 H15A 105.6 . . ?
C16A C15 C17A 115.7(5) . . ?
C17A C15 H15A 105.6 . . ?
C19 C18 N1 119.24(12) . . ?
C19 C18 C23 121.86(13) . . ?
C23 C18 N1 118.89(12) . . ?
C18 C19 C24 122.66(12) . . ?
C20 C19 C18 117.85(13) . . ?
C20 C19 C24 119.47(13) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.37(13) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.73(13) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.38(14) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 123.03(13) . . ?
C22 C23 C18 117.79(13) . . ?
C22 C23 C27 119.16(13) . . ?
C19 C24 H24 107.9 . . ?
C19 C24 C25 110.42(14) . . ?
C19 C24 C26 111.92(14) . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C26 C24 C25 110.76(14) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 108.1 . . ?
C23 C27 C28 110.58(14) . . ?
C23 C27 C29 111.74(13) . . ?
C28 C27 H27 108.1 . . ?
C29 C27 H27 108.1 . . ?
C29 C27 C28 110.22(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?

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
N1 C2 C3 C4 -52.69(18) . . . . ?
N1 C18 C19 C20 -177.76(12) . . . . ?
N1 C18 C19 C24 4.0(2) . . . . ?
N1 C18 C23 C22 177.61(12) . . . . ?
N1 C18 C23 C27 -4.1(2) . . . . ?
N2 C6 C7 C8 176.96(12) . . . . ?
N2 C6 C7 C12 -6.1(2) . . . . ?
N2 C6 C11 C10 -176.96(12) . . . . ?
N2 C6 C11 C15 5.2(2) . . . . ?
C1 N1 C2 C3 77.69(17) . . . . ?
C1 N1 C18 C19 -88.05(15) . . . . ?
C1 N1 C18 C23 93.12(15) . . . . ?
C1 N2 C5 C4 -36.4(2) . . . . ?
C1 N2 C6 C7 95.54(15) . . . . ?
C1 N2 C6 C11 -85.98(16) . . . . ?
C2 N1 C1 Cu1 161.70(11) . . . . ?
C2 N1 C1 N2 -15.9(2) . . . . ?
C2 N1 C18 C19 103.18(15) . . . . ?
C2 N1 C18 C23 -75.65(16) . . . . ?
C2 C3 C4 C5 -28.6(2) . . . . ?
C3 C4 C5 N2 78.12(19) . . . . ?
C5 N2 C1 Cu1 170.66(13) . . . . ?
C5 N2 C1 N1 -11.8(2) . . . . ?
C5 N2 C6 C7 -81.57(16) . . . . ?
C5 N2 C6 C11 96.91(16) . . . . ?
C6 N2 C1 Cu1 -5.92(17) . . . . ?
C6 N2 C1 N1 171.60(12) . . . . ?
C6 N2 C5 C4 140.26(14) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
C6 C7 C12 C13 -116.98(16) . . . . ?
C6 C7 C12 C14 120.05(18) . . . . ?
C6 C11 C15 C16 105.7(4) . . . . ?
C6 C11 C15 C17 -136.7(3) . . . . ?
C6 C11 C15 C16A 119.4(5) . . . . ?
C6 C11 C15 C17A -109.3(4) . . . . ?
C7 C6 C11 C10 1.5(2) . . . . ?
C7 C6 C11 C15 -176.42(13) . . . . ?
C7 C8 C9 C10 0.8(2) . . . . ?
C8 C7 C12 C13 59.88(19) . . . . ?
C8 C7 C12 C14 -63.1(2) . . . . ?
C8 C9 C10 C11 -0.8(2) . . . . ?
C9 C10 C11 C6 -0.3(2) . . . . ?
C9 C10 C11 C15 177.61(14) . . . . ?
C10 C11 C15 C16 -72.1(4) . . . . ?
C10 C11 C15 C17 45.5(3) . . . . ?
C10 C11 C15 C16A -58.4(5) . . . . ?
C10 C11 C15 C17A 72.9(4) . . . . ?
C11 C6 C7 C8 -1.5(2) . . . . ?
C11 C6 C7 C12 175.45(13) . . . . ?
C12 C7 C8 C9 -176.69(14) . . . . ?
C18 N1 C1 Cu1 -5.99(16) . . . . ?
C18 N1 C1 N2 176.44(12) . . . . ?
C18 N1 C2 C3 -114.52(14) . . . . ?
C18 C19 C20 C21 -0.2(2) . . . . ?
C18 C19 C24 C25 108.70(16) . . . . ?
C18 C19 C24 C26 -127.42(15) . . . . ?
C18 C23 C27 C28 -121.62(16) . . . . ?
C18 C23 C27 C29 115.21(17) . . . . ?
C19 C18 C23 C22 -1.2(2) . . . . ?
C19 C18 C23 C27 177.05(13) . . . . ?
C19 C20 C21 C22 -0.5(2) . . . . ?
C20 C19 C24 C25 -69.50(18) . . . . ?
C20 C19 C24 C26 54.38(19) . . . . ?
C20 C21 C22 C23 0.3(2) . . . . ?
C21 C22 C23 C18 0.5(2) . . . . ?
C21 C22 C23 C27 -177.83(14) . . . . ?
C22 C23 C27 C28 56.61(18) . . . . ?
C22 C23 C27 C29 -66.57(19) . . . . ?
C23 C18 C19 C20 1.0(2) . . . . ?
C23 C18 C19 C24 -177.18(13) . . . . ?
C24 C19 C20 C21 178.11(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.124 0.218 0.779 176.8 40.5 ?
2 -0.124 0.282 0.279 176.8 40.7 ?
3 0.124 0.718 0.721 176.8 39.8 ?
4 0.124 0.782 0.221 176.8 40.0 ?
5 0.376 0.218 0.721 176.8 40.1 ?
6 0.376 0.282 0.221 176.8 40.3 ?
7 0.624 0.718 0.779 176.8 40.2 ?
8 0.624 0.782 0.279 176.8 40.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_fb226
_database_code_depnum_ccdc_archive 'CCDC 2277789'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H47 N2 O3 Rh, C H2 Cl2'
_chemical_formula_sum            'C35 H49 Cl2 N2 O3 Rh'
_chemical_formula_weight         719.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         CRhNOH
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.36820(10)
_cell_length_b                   23.62040(10)
_cell_length_c                   14.93630(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.2980(10)
_cell_angle_gamma                90
_cell_volume                     3528.30(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21168
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.7610
_cell_measurement_theta_min      3.5690
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.106
_exptl_absorpt_coefficient_mu    5.580
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 -10 0.3177
-2 -1 10 0.3937
6 8 0 0.0220
-6 -8 0 0.0220
-1 15 -1 0.0132
1 -15 1 0.0132

_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.2791 1.3526 -9.6259 -0.1830 -0.7620 0.6211
-2.1318 -1.4655 9.6345 0.1795 0.7472 -0.6398
5.6877 7.6006 -0.2923 -0.8297 -0.3449 -0.4389
-5.6877 -7.6006 0.2923 0.8297 0.3449 0.4389
-1.2125 14.8900 -1.0195 -0.7794 0.3718 0.5042
1.2125 -14.8900 1.0195 0.7794 -0.3718 -0.5042

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47282
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.823
_diffrn_reflns_theta_min         3.594
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  31.00   1.00    1.00    --  -41.68  57.00 150.00  101
  2  ω    -87.00  -6.00   1.00    1.00    --  -41.68 125.00-180.00   81
  3  ω     17.00 116.00   1.00    1.00    --   41.68  38.00  60.00   99
  4  ω     33.00 132.00   1.00    2.50    --  106.01 -45.00  60.00   99
  5  ω     30.00 139.00   1.00    2.50    --  106.01 -77.00 -90.00  109
  6  ω    103.00 178.00   1.00    2.50    --  106.01  77.00 -90.00   75
  7  ω     77.00 178.00   1.00    2.50    --  106.01  61.00  60.00  101
  8  ω     30.00 134.00   1.00    2.50    --  106.01 -30.00-120.00  104
  9  ω     14.00 115.00   1.00    1.00    --   41.68  57.00 120.00  101
 10  ω     17.00 116.00   1.00    1.00    --   41.68  38.00 -60.00   99
 11  ω     14.00 115.00   1.00    1.00    --   41.68  57.00-180.00  101
 12  ω     33.00 112.00   1.00    2.50    --  106.01-125.00-120.00   79
 13  ω     77.00 178.00   1.00    2.50    --  106.01  61.00   0.00  101
 14  ω     78.00 178.00   1.00    2.50    --  106.01  30.00 150.00  100
 15  ω     23.00 107.00   1.00    2.50    --  106.01 -94.00  60.00   84
 16  ω     78.00 178.00   1.00    2.50    --  106.01  30.00 -60.00  100
 17  ω     77.00 178.00   1.00    2.50    --  106.01  61.00-150.00  101
 18  ω    -87.00  -6.00   1.00    1.00    --  -41.68 125.00 -60.00   81
 19  ω     14.00 115.00   1.00    1.00    --   41.68  57.00-120.00  101
 20  ω     14.00 115.00   1.00    1.00    --   41.68  57.00 -30.00  101
 21  ω     77.00 149.00   1.00    2.50    --  106.01  61.00-120.00   72
 22  ω     77.00 178.00   1.00    2.50    --  106.01  61.00 -30.00  101
 23  ω     80.00 178.00   1.00    2.50    --  106.01  45.00-180.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0682841000
_diffrn_orient_matrix_UB_12      -0.0582727000
_diffrn_orient_matrix_UB_13      -0.0053402000
_diffrn_orient_matrix_UB_21      -0.0870124000
_diffrn_orient_matrix_UB_22      0.0221096000
_diffrn_orient_matrix_UB_23      0.0616684000
_diffrn_orient_matrix_UB_31      -0.1072436000
_diffrn_orient_matrix_UB_32      0.0191552000
_diffrn_orient_matrix_UB_33      -0.0872284000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6055
_reflns_number_total             7092
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7092
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+1.2245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0731
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C31(H31)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.26980(2) 0.33695(2) 0.68804(2) 0.01630(6) Uani 1 1 d . . . . .
O1 O 0.07973(16) 0.36054(7) 0.69073(11) 0.0243(3) Uani 1 1 d . . . . .
O2 O 0.22834(17) 0.36820(6) 0.55321(11) 0.0223(3) Uani 1 1 d . . . . .
O3 O 0.53520(19) 0.29292(8) 0.68395(13) 0.0350(4) Uani 1 1 d . . . . .
N1 N 0.3052(2) 0.35482(7) 0.88452(13) 0.0187(4) Uani 1 1 d . . . . .
N2 N 0.24808(19) 0.26238(7) 0.84144(13) 0.0184(4) Uani 1 1 d . . . . .
C1 C 0.2850(2) 0.31372(9) 0.81895(15) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.2773(3) 0.34741(10) 0.97598(17) 0.0253(5) Uani 1 1 d . . . . .
H2A H 0.184582 0.359627 0.971972 0.030 Uiso 1 1 calc R U . . .
H2B H 0.338757 0.371549 1.022481 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2947(3) 0.28637(10) 1.00679(17) 0.0266(5) Uani 1 1 d . . . . .
H3A H 0.390263 0.275615 1.020964 0.032 Uiso 1 1 calc R U . . .
H3B H 0.263843 0.281030 1.063542 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2134(3) 0.24992(9) 0.92933(16) 0.0235(5) Uani 1 1 d . . . . .
H4A H 0.231030 0.209486 0.945395 0.028 Uiso 1 1 calc R U . . .
H4B H 0.117030 0.257148 0.921484 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3665(2) 0.40851(9) 0.87230(15) 0.0199(4) Uani 1 1 d . . . . .
C6 C 0.2881(3) 0.45776(9) 0.85772(16) 0.0228(5) Uani 1 1 d . . . . .
C7 C 0.3540(3) 0.50946(10) 0.85744(17) 0.0284(5) Uani 1 1 d . . . . .
H7 H 0.303171 0.543439 0.847728 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4899(3) 0.51247(10) 0.87078(18) 0.0310(6) Uani 1 1 d . . . . .
H8 H 0.532115 0.548165 0.870774 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5655(3) 0.46324(10) 0.88428(18) 0.0278(5) Uani 1 1 d . . . . .
H9 H 0.659463 0.465521 0.892665 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5059(2) 0.41045(9) 0.88573(16) 0.0226(5) Uani 1 1 d . . . . .
C11 C 0.1383(3) 0.45757(10) 0.84517(17) 0.0268(5) Uani 1 1 d . . . . .
H11 H 0.105301 0.417776 0.833340 0.032 Uiso 1 1 calc R U . . .
C12 C 0.0652(3) 0.49437(11) 0.76237(19) 0.0358(6) Uani 1 1 d . . . . .
H12A H 0.093081 0.533910 0.774313 0.054 Uiso 1 1 calc R U . . .
H12B H -0.031519 0.491427 0.753969 0.054 Uiso 1 1 calc R U . . .
H12C H 0.087569 0.481214 0.706060 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1028(3) 0.47925(12) 0.93269(19) 0.0365(6) Uani 1 1 d . . . . .
H13A H 0.146674 0.455487 0.985773 0.055 Uiso 1 1 calc R U . . .
H13B H 0.005700 0.477648 0.923323 0.055 Uiso 1 1 calc R U . . .
H13C H 0.133415 0.518451 0.944792 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5927(3) 0.35770(10) 0.90657(18) 0.0264(5) Uani 1 1 d . . . . .
H14 H 0.536696 0.324907 0.876710 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6367(3) 0.34632(11) 1.0113(2) 0.0347(6) Uani 1 1 d . . . . .
H15A H 0.679831 0.309137 1.022663 0.052 Uiso 1 1 calc R U . . .
H15B H 0.558262 0.346901 1.036283 0.052 Uiso 1 1 calc R U . . .
H15C H 0.699942 0.375634 1.041841 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7149(3) 0.36000(12) 0.8677(2) 0.0393(7) Uani 1 1 d . . . . .
H16A H 0.779334 0.387417 0.903183 0.059 Uiso 1 1 calc R U . . .
H16B H 0.687109 0.371582 0.802390 0.059 Uiso 1 1 calc R U . . .
H16C H 0.756490 0.322488 0.872491 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2492(2) 0.21285(9) 0.78399(16) 0.0196(4) Uani 1 1 d . . . . .
C18 C 0.3660(2) 0.17955(9) 0.80344(16) 0.0215(5) Uani 1 1 d . . . . .
C19 C 0.3620(3) 0.12829(10) 0.75648(17) 0.0264(5) Uani 1 1 d . . . . .
H19 H 0.440497 0.105707 0.767476 0.032 Uiso 1 1 calc R U . . .
C20 C 0.2464(3) 0.10974(10) 0.69438(17) 0.0292(6) Uani 1 1 d . . . . .
H20 H 0.245075 0.074260 0.664191 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1327(3) 0.14281(10) 0.67616(17) 0.0281(5) Uani 1 1 d . . . . .
H21 H 0.053941 0.129943 0.632601 0.034 Uiso 1 1 calc R U . . .
C22 C 0.1310(2) 0.19508(10) 0.72068(16) 0.0232(5) Uani 1 1 d . . . . .
C23 C 0.4922(2) 0.19500(9) 0.87822(18) 0.0245(5) Uani 1 1 d . . . . .
H23 H 0.483713 0.235193 0.896932 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6196(3) 0.19003(12) 0.8450(2) 0.0355(6) Uani 1 1 d . . . . .
H24A H 0.696543 0.202836 0.894363 0.053 Uiso 1 1 calc R U . . .
H24B H 0.610925 0.213609 0.789783 0.053 Uiso 1 1 calc R U . . .
H24C H 0.632787 0.150469 0.829777 0.053 Uiso 1 1 calc R U . . .
C25 C 0.5063(3) 0.15741(11) 0.96438(18) 0.0298(5) Uani 1 1 d . . . . .
H25A H 0.424660 0.159963 0.985435 0.045 Uiso 1 1 calc R U . . .
H25B H 0.582812 0.170282 1.014017 0.045 Uiso 1 1 calc R U . . .
H25C H 0.520578 0.118048 0.948580 0.045 Uiso 1 1 calc R U . . .
C26 C 0.0029(3) 0.22950(11) 0.69876(18) 0.0278(5) Uani 1 1 d . . . . .
H26 H 0.022707 0.266593 0.731819 0.033 Uiso 1 1 calc R U . . .
C27 C -0.1060(3) 0.19953(14) 0.7339(2) 0.0398(7) Uani 1 1 d . . . . .
H27A H -0.187444 0.222616 0.719084 0.060 Uiso 1 1 calc R U . . .
H27B H -0.074695 0.194359 0.801246 0.060 Uiso 1 1 calc R U . . .
H27C H -0.125353 0.162510 0.703693 0.060 Uiso 1 1 calc R U . . .
C28 C -0.0450(3) 0.24157(12) 0.59420(19) 0.0343(6) Uani 1 1 d . . . . .
H28A H -0.063690 0.205730 0.560200 0.051 Uiso 1 1 calc R U . . .
H28B H 0.024813 0.262162 0.574377 0.051 Uiso 1 1 calc R U . . .
H28C H -0.126515 0.264534 0.581290 0.051 Uiso 1 1 calc R U . . .
C29 C -0.1473(3) 0.38605(14) 0.6425(2) 0.0397(7) Uani 1 1 d . . . . .
H29A H -0.184289 0.348347 0.647413 0.060 Uiso 1 1 calc R U . . .
H29B H -0.207644 0.406931 0.591636 0.060 Uiso 1 1 calc R U . . .
H29C H -0.137882 0.406633 0.700837 0.060 Uiso 1 1 calc R U . . .
C30 C -0.0124(3) 0.38030(11) 0.62339(18) 0.0280(5) Uani 1 1 d . . . . .
C31 C 0.0030(3) 0.39607(11) 0.53703(18) 0.0315(6) Uani 1 1 d . . . . .
H31 H -0.073047 0.411669 0.493997 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1200(3) 0.39108(10) 0.50770(17) 0.0260(5) Uani 1 1 d . . . . .
C33 C 0.1222(3) 0.41506(12) 0.41439(18) 0.0354(6) Uani 1 1 d . . . . .
H33A H 0.161288 0.453103 0.422715 0.053 Uiso 1 1 calc R U . . .
H33B H 0.030706 0.417114 0.374381 0.053 Uiso 1 1 calc R U . . .
H33C H 0.176072 0.390533 0.385537 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4319(3) 0.31064(10) 0.68718(16) 0.0233(5) Uani 1 1 d . . . . .
Cl1 Cl 0.30909(7) 0.51966(3) 0.60187(5) 0.03787(15) Uani 1 1 d . . . . .
Cl2 Cl 0.59261(7) 0.49187(3) 0.63852(6) 0.04207(17) Uani 1 1 d . . . . .
C35 C 0.4307(3) 0.46533(10) 0.6280(2) 0.0346(6) Uani 1 1 d . . . . .
H35A H 0.427782 0.446741 0.686815 0.042 Uiso 1 1 calc R U . . .
H35B H 0.409497 0.436442 0.578207 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 O1 2.0585(16) . ?
Rh1 O2 2.0806(15) . ?
Rh1 C1 1.997(2) . ?
Rh1 C34 1.796(2) . ?
O1 C30 1.279(3) . ?
O2 C32 1.270(3) . ?
O3 C34 1.162(3) . ?
N1 C1 1.355(3) . ?
N1 C2 1.480(3) . ?
N1 C5 1.451(3) . ?
N2 C1 1.341(3) . ?
N2 C4 1.479(3) . ?
N2 C17 1.453(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.510(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.508(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.403(3) . ?
C5 C10 1.406(3) . ?
C6 C7 1.400(3) . ?
C6 C11 1.514(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(3) . ?
C10 C14 1.521(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.538(3) . ?
C11 C13 1.536(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.533(4) . ?
C14 C16 1.527(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.408(3) . ?
C17 C22 1.400(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.524(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.405(3) . ?
C22 C26 1.518(4) . ?
C23 H23 1.0000 . ?
C23 C24 1.533(3) . ?
C23 C25 1.538(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.538(3) . ?
C26 C28 1.535(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.506(4) . ?
C30 C31 1.391(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(4) . ?
C32 C33 1.510(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Cl1 C35 1.769(3) . ?
Cl2 C35 1.760(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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
O1 Rh1 O2 88.20(6) . . ?
C1 Rh1 O1 83.32(8) . . ?
C1 Rh1 O2 171.18(7) . . ?
C34 Rh1 O1 175.40(9) . . ?
C34 Rh1 O2 94.04(8) . . ?
C34 Rh1 C1 94.59(9) . . ?
C30 O1 Rh1 127.13(16) . . ?
C32 O2 Rh1 126.63(15) . . ?
C1 N1 C2 123.49(19) . . ?
C1 N1 C5 121.63(18) . . ?
C5 N1 C2 114.72(17) . . ?
C1 N2 C4 123.67(18) . . ?
C1 N2 C17 122.23(18) . . ?
C17 N2 C4 113.92(17) . . ?
N1 C1 Rh1 117.90(15) . . ?
N2 C1 Rh1 122.68(16) . . ?
N2 C1 N1 117.83(19) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 C3 110.94(18) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 C2 108.3(2) . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
N2 C4 C3 110.48(19) . . ?
N2 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 N1 119.3(2) . . ?
C6 C5 C10 121.8(2) . . ?
C10 C5 N1 118.6(2) . . ?
C5 C6 C11 123.4(2) . . ?
C7 C6 C5 117.4(2) . . ?
C7 C6 C11 119.2(2) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C14 122.2(2) . . ?
C9 C10 C5 118.1(2) . . ?
C9 C10 C14 119.6(2) . . ?
C6 C11 H11 108.4 . . ?
C6 C11 C12 111.7(2) . . ?
C6 C11 C13 111.2(2) . . ?
C12 C11 H11 108.4 . . ?
C13 C11 H11 108.4 . . ?
C13 C11 C12 108.6(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.5 . . ?
C10 C14 C15 110.7(2) . . ?
C10 C14 C16 113.5(2) . . ?
C15 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
C16 C14 C15 110.0(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 117.9(2) . . ?
C22 C17 N2 119.9(2) . . ?
C22 C17 C18 121.6(2) . . ?
C17 C18 C23 122.9(2) . . ?
C19 C18 C17 118.1(2) . . ?
C19 C18 C23 118.8(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(2) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C21 117.7(2) . . ?
C17 C22 C26 123.0(2) . . ?
C21 C22 C26 119.2(2) . . ?
C18 C23 H23 108.1 . . ?
C18 C23 C24 113.0(2) . . ?
C18 C23 C25 110.41(19) . . ?
C24 C23 H23 108.1 . . ?
C24 C23 C25 109.0(2) . . ?
C25 C23 H23 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 108.0 . . ?
C22 C26 C27 111.1(2) . . ?
C22 C26 C28 110.4(2) . . ?
C27 C26 H26 108.0 . . ?
C28 C26 H26 108.0 . . ?
C28 C26 C27 111.3(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
O1 C30 C29 115.0(2) . . ?
O1 C30 C31 125.6(2) . . ?
C31 C30 C29 119.4(2) . . ?
C30 C31 H31 117.0 . . ?
C30 C31 C32 126.0(2) . . ?
C32 C31 H31 117.0 . . ?
O2 C32 C31 125.9(2) . . ?
O2 C32 C33 115.3(2) . . ?
C31 C32 C33 118.9(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C34 Rh1 177.9(2) . . ?
Cl1 C35 H35A 109.3 . . ?
Cl1 C35 H35B 109.3 . . ?
Cl2 C35 Cl1 111.64(14) . . ?
Cl2 C35 H35A 109.3 . . ?
Cl2 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O1 C30 C29 171.78(18) . . . . ?
Rh1 O1 C30 C31 -8.1(4) . . . . ?
Rh1 O2 C32 C31 -5.0(4) . . . . ?
Rh1 O2 C32 C33 174.31(16) . . . . ?
O1 C30 C31 C32 2.6(5) . . . . ?
N1 C2 C3 C4 -51.9(3) . . . . ?
N1 C5 C6 C7 172.5(2) . . . . ?
N1 C5 C6 C11 -5.8(3) . . . . ?
N1 C5 C10 C9 -172.8(2) . . . . ?
N1 C5 C10 C14 3.9(3) . . . . ?
N2 C17 C18 C19 172.12(19) . . . . ?
N2 C17 C18 C23 -3.2(3) . . . . ?
N2 C17 C22 C21 -171.3(2) . . . . ?
N2 C17 C22 C26 8.5(3) . . . . ?
C1 N1 C2 C3 29.5(3) . . . . ?
C1 N1 C5 C6 109.9(2) . . . . ?
C1 N1 C5 C10 -77.1(3) . . . . ?
C1 N2 C4 C3 -32.6(3) . . . . ?
C1 N2 C17 C18 91.6(3) . . . . ?
C1 N2 C17 C22 -97.2(3) . . . . ?
C2 N1 C1 Rh1 160.41(17) . . . . ?
C2 N1 C1 N2 -5.6(3) . . . . ?
C2 N1 C5 C6 -74.7(3) . . . . ?
C2 N1 C5 C10 98.4(2) . . . . ?
C2 C3 C4 N2 53.2(3) . . . . ?
C4 N2 C1 Rh1 -158.03(17) . . . . ?
C4 N2 C1 N1 7.3(3) . . . . ?
C4 N2 C17 C18 -83.8(2) . . . . ?
C4 N2 C17 C22 87.4(3) . . . . ?
C5 N1 C1 Rh1 -24.5(3) . . . . ?
C5 N1 C1 N2 169.5(2) . . . . ?
C5 N1 C2 C3 -145.9(2) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C5 C6 C11 C12 -133.3(2) . . . . ?
C5 C6 C11 C13 105.2(3) . . . . ?
C5 C10 C14 C15 -87.8(3) . . . . ?
C5 C10 C14 C16 148.0(2) . . . . ?
C6 C5 C10 C9 0.0(3) . . . . ?
C6 C5 C10 C14 176.8(2) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C6 C11 C12 48.4(3) . . . . ?
C7 C6 C11 C13 -73.0(3) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C8 C9 C10 C5 0.5(4) . . . . ?
C8 C9 C10 C14 -176.3(2) . . . . ?
C9 C10 C14 C15 88.9(3) . . . . ?
C9 C10 C14 C16 -35.3(3) . . . . ?
C10 C5 C6 C7 -0.3(3) . . . . ?
C10 C5 C6 C11 -178.6(2) . . . . ?
C11 C6 C7 C8 178.3(2) . . . . ?
C17 N2 C1 Rh1 27.0(3) . . . . ?
C17 N2 C1 N1 -167.7(2) . . . . ?
C17 N2 C4 C3 142.7(2) . . . . ?
C17 C18 C19 C20 -1.6(3) . . . . ?
C17 C18 C23 C24 -133.4(2) . . . . ?
C17 C18 C23 C25 104.2(2) . . . . ?
C17 C22 C26 C27 -112.7(3) . . . . ?
C17 C22 C26 C28 123.3(2) . . . . ?
C18 C17 C22 C21 -0.5(3) . . . . ?
C18 C17 C22 C26 179.3(2) . . . . ?
C18 C19 C20 C21 1.6(4) . . . . ?
C19 C18 C23 C24 51.3(3) . . . . ?
C19 C18 C23 C25 -71.2(3) . . . . ?
C19 C20 C21 C22 -0.9(4) . . . . ?
C20 C21 C22 C17 0.4(3) . . . . ?
C20 C21 C22 C26 -179.4(2) . . . . ?
C21 C22 C26 C27 67.1(3) . . . . ?
C21 C22 C26 C28 -56.9(3) . . . . ?
C22 C17 C18 C19 1.1(3) . . . . ?
C22 C17 C18 C23 -174.3(2) . . . . ?
C23 C18 C19 C20 173.9(2) . . . . ?
C29 C30 C31 C32 -177.2(3) . . . . ?
C30 C31 C32 O2 4.6(5) . . . . ?
C30 C31 C32 C33 -174.7(3) . . . . ?

_olex2_date_sample_data_collection 2022-10-11
_olex2_exptl_crystal_mounting_method 'Mounted on a LythoLoop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.699
_oxdiff_exptl_absorpt_empirical_full_min 0.580
