# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-Li
_database_code_depnum_ccdc_archive 'CCDC 1832631'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            RS-22-1
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H36 Cl Li N4 O P2 Rh, C F3 O3 S'
_chemical_formula_sum            'C44 H36 Cl F3 Li N4 O4 P2 Rh S'
_chemical_formula_weight         981.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.8284(13)
_cell_length_b                   11.3718(11)
_cell_length_c                   29.6426(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.943(4)
_cell_angle_gamma                90
_cell_volume                     4292.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1653
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      19.46

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.644
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5859
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38602
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.920
_diffrn_reflns_theta_max         26.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8851
_reflns_number_gt                6305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL2017 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+0.6999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8851
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.05371(2) 0.40866(2) 0.39661(2) 0.01372(9) Uani 1 1 d . . . . .
Cl1 Cl 0.06110(8) 0.50727(8) 0.32692(3) 0.0215(2) Uani 1 1 d . . . . .
P1 P 0.23405(8) 0.37130(8) 0.39950(3) 0.0142(2) Uani 1 1 d . . . . .
P2 P -0.12673(8) 0.41334(8) 0.37763(3) 0.0154(2) Uani 1 1 d . . . . .
O1 O 0.0293(2) 0.3111(3) 0.48668(10) 0.0316(7) Uani 1 1 d . . . . .
N1 N 0.1772(2) 0.2423(2) 0.32649(10) 0.0150(7) Uani 1 1 d . . . . .
N2 N -0.1061(2) 0.2290(3) 0.32398(10) 0.0157(7) Uani 1 1 d . . . . .
N3 N 0.0790(2) 0.0364(3) 0.39598(10) 0.0179(7) Uani 1 1 d . . . . .
N4 N 0.0412(2) 0.0651(2) 0.30307(10) 0.0157(7) Uani 1 1 d . . . . .
C1 C 0.3271(3) 0.4927(3) 0.40940(13) 0.0161(8) Uani 1 1 d . . . . .
C2 C 0.2958(3) 0.6022(3) 0.39134(13) 0.0188(9) Uani 1 1 d . . . . .
H2 H 0.228073 0.611266 0.374792 0.023 Uiso 1 1 calc R U . . .
C3 C 0.3628(3) 0.6973(3) 0.39742(13) 0.0220(9) Uani 1 1 d . . . . .
H3 H 0.341337 0.771757 0.385082 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4615(3) 0.6838(3) 0.42158(13) 0.0228(9) Uani 1 1 d . . . . .
H4 H 0.507520 0.749370 0.426108 0.027 Uiso 1 1 calc R U . . .
C5 C 0.4929(3) 0.5755(3) 0.43903(14) 0.0227(9) Uani 1 1 d . . . . .
H5 H 0.560977 0.566588 0.455289 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4265(3) 0.4796(3) 0.43311(13) 0.0202(9) Uani 1 1 d . . . . .
H6 H 0.448772 0.405186 0.445218 0.024 Uiso 1 1 calc R U . . .
C7 C 0.2880(3) 0.2554(3) 0.43783(12) 0.0142(8) Uani 1 1 d . . . . .
C8 C 0.2783(3) 0.2669(3) 0.48409(13) 0.0179(9) Uani 1 1 d . . . . .
H8 H 0.245346 0.334588 0.494743 0.022 Uiso 1 1 calc R U . . .
C9 C 0.3168(3) 0.1797(3) 0.51458(13) 0.0208(9) Uani 1 1 d . . . . .
H9 H 0.311124 0.188062 0.546074 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3633(3) 0.0808(3) 0.49869(14) 0.0264(10) Uani 1 1 d . . . . .
H10 H 0.388712 0.020439 0.519311 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3730(3) 0.0693(3) 0.45362(14) 0.0238(9) Uani 1 1 d . . . . .
H11 H 0.405957 0.001353 0.443254 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3353(3) 0.1555(3) 0.42250(13) 0.0176(9) Uani 1 1 d . . . . .
H12 H 0.341795 0.146194 0.391122 0.021 Uiso 1 1 calc R U . . .
C13 C 0.2529(3) 0.3178(3) 0.34257(12) 0.0156(8) Uani 1 1 d . . . . .
C14 C 0.3321(3) 0.3540(3) 0.31803(13) 0.0190(9) Uani 1 1 d . . . . .
H14 H 0.384699 0.407171 0.330851 0.023 Uiso 1 1 calc R U . . .
C15 C 0.3333(3) 0.3108(3) 0.27409(13) 0.0204(9) Uani 1 1 d . . . . .
H15 H 0.386598 0.333895 0.256249 0.024 Uiso 1 1 calc R U . . .
C16 C 0.2555(3) 0.2340(3) 0.25724(13) 0.0187(9) Uani 1 1 d . . . . .
H16 H 0.254143 0.203821 0.227299 0.022 Uiso 1 1 calc R U . . .
C17 C 0.1791(3) 0.2008(3) 0.28385(12) 0.0159(8) Uani 1 1 d . . . . .
C18 C 0.0886(3) 0.1222(3) 0.26586(13) 0.0190(9) Uani 1 1 d . . . . .
H18A H 0.034597 0.169511 0.247305 0.023 Uiso 1 1 calc R U . . .
H18B H 0.113931 0.061155 0.245996 0.023 Uiso 1 1 calc R U . . .
C19 C 0.1017(3) -0.0376(3) 0.32070(13) 0.0190(9) Uani 1 1 d . . . . .
H19A H 0.176440 -0.025924 0.316553 0.023 Uiso 1 1 calc R U . . .
H19B H 0.076089 -0.107982 0.303103 0.023 Uiso 1 1 calc R U . . .
C20 C 0.0930(3) -0.0582(3) 0.37031(13) 0.0171(8) Uani 1 1 d . . . . .
C21 C 0.1062(3) -0.1703(3) 0.38875(14) 0.0242(10) Uani 1 1 d . . . . .
H21 H 0.113921 -0.235992 0.369623 0.029 Uiso 1 1 calc R U . . .
C22 C 0.1081(3) -0.1858(4) 0.43512(15) 0.0302(11) Uani 1 1 d . . . . .
H22 H 0.116942 -0.261811 0.448283 0.036 Uiso 1 1 calc R U . . .
C23 C 0.0970(3) -0.0884(4) 0.46182(14) 0.0271(10) Uani 1 1 d . . . . .
H23 H 0.100092 -0.095659 0.493884 0.033 Uiso 1 1 calc R U . . .
C24 C 0.0812(3) 0.0201(3) 0.44106(14) 0.0247(10) Uani 1 1 d . . . . .
H24 H 0.071334 0.086480 0.459531 0.030 Uiso 1 1 calc R U . . .
C25 C -0.0708(3) 0.0407(3) 0.29172(13) 0.0190(9) Uani 1 1 d . . . . .
H25A H -0.095658 -0.009934 0.315408 0.023 Uiso 1 1 calc R U . . .
H25B H -0.082852 -0.001450 0.262324 0.023 Uiso 1 1 calc R U . . .
C26 C -0.1307(3) 0.1554(3) 0.28861(13) 0.0165(8) Uani 1 1 d . . . . .
C27 C -0.2056(3) 0.1825(3) 0.25233(13) 0.0207(9) Uani 1 1 d . . . . .
H27 H -0.221049 0.128623 0.227958 0.025 Uiso 1 1 calc R U . . .
C28 C -0.2577(3) 0.2893(3) 0.25215(13) 0.0218(9) Uani 1 1 d . . . . .
H28 H -0.308868 0.309972 0.227557 0.026 Uiso 1 1 calc R U . . .
C29 C -0.2337(3) 0.3657(3) 0.28852(12) 0.0179(9) Uani 1 1 d . . . . .
H29 H -0.268177 0.439459 0.289110 0.021 Uiso 1 1 calc R U . . .
C30 C -0.1581(3) 0.3325(3) 0.32424(12) 0.0143(8) Uani 1 1 d . . . . .
C31 C -0.2134(3) 0.3418(3) 0.41400(12) 0.0152(8) Uani 1 1 d . . . . .
C32 C -0.2761(3) 0.2459(3) 0.40022(13) 0.0236(10) Uani 1 1 d . . . . .
H32 H -0.270987 0.210496 0.371530 0.028 Uiso 1 1 calc R U . . .
C33 C -0.3460(3) 0.2012(3) 0.42802(14) 0.0275(10) Uani 1 1 d . . . . .
H33 H -0.389257 0.136130 0.418144 0.033 Uiso 1 1 calc R U . . .
C34 C -0.3529(3) 0.2511(3) 0.47013(13) 0.0228(9) Uani 1 1 d . . . . .
H34 H -0.400897 0.220324 0.489133 0.027 Uiso 1 1 calc R U . . .
C35 C -0.2901(3) 0.3456(3) 0.48446(14) 0.0230(9) Uani 1 1 d . . . . .
H35 H -0.294533 0.379777 0.513403 0.028 Uiso 1 1 calc R U . . .
C36 C -0.2208(3) 0.3903(3) 0.45677(13) 0.0209(9) Uani 1 1 d . . . . .
H36 H -0.177465 0.455100 0.466923 0.025 Uiso 1 1 calc R U . . .
C37 C -0.1876(3) 0.5580(3) 0.37052(13) 0.0176(9) Uani 1 1 d . . . . .
C38 C -0.2962(3) 0.5714(3) 0.35953(13) 0.0217(9) Uani 1 1 d . . . . .
H38 H -0.339942 0.504016 0.355012 0.026 Uiso 1 1 calc R U . . .
C39 C -0.3400(3) 0.6830(3) 0.35522(13) 0.0224(9) Uani 1 1 d . . . . .
H39 H -0.413429 0.692053 0.346928 0.027 Uiso 1 1 calc R U . . .
C40 C -0.2766(3) 0.7809(3) 0.36302(13) 0.0242(10) Uani 1 1 d . . . . .
H40 H -0.306780 0.857210 0.359748 0.029 Uiso 1 1 calc R U . . .
C41 C -0.1704(3) 0.7691(3) 0.37546(14) 0.0259(10) Uani 1 1 d . . . . .
H41 H -0.128026 0.836893 0.381987 0.031 Uiso 1 1 calc R U . . .
C42 C -0.1247(3) 0.6574(3) 0.37851(13) 0.0204(9) Uani 1 1 d . . . . .
H42 H -0.050910 0.649336 0.386006 0.024 Uiso 1 1 calc R U . . .
C43 C 0.0409(3) 0.3463(3) 0.45213(14) 0.0206(9) Uani 1 1 d . . . . .
Li1 Li 0.0483(5) 0.1846(5) 0.3562(2) 0.0156(14) Uani 1 1 d . . . . .
S1 S 0.53321(8) 0.03921(8) 0.66978(3) 0.0205(2) Uani 1 1 d . . . . .
F1 F 0.3598(2) -0.0427(2) 0.69608(10) 0.0428(7) Uani 1 1 d . . . . .
F2 F 0.4985(2) -0.0773(2) 0.74291(9) 0.0480(8) Uani 1 1 d . . . . .
F3 F 0.4681(2) -0.1771(2) 0.68049(9) 0.0412(7) Uani 1 1 d . . . . .
O2 O 0.5165(2) 0.1450(2) 0.69458(9) 0.0247(7) Uani 1 1 d . . . . .
O3 O 0.4807(2) 0.0358(2) 0.62366(9) 0.0266(7) Uani 1 1 d . . . . .
O4 O 0.6400(2) -0.0039(2) 0.67505(10) 0.0306(7) Uani 1 1 d . . . . .
C44 C 0.4621(4) -0.0706(4) 0.69867(15) 0.0297(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C43 1.818(4) . ?
Rh1 P2 2.3157(11) . ?
Rh1 P1 2.3435(11) . ?
Rh1 Cl1 2.3626(10) . ?
Rh1 Li1 2.812(6) . ?
P1 C7 1.822(4) . ?
P1 C1 1.825(4) . ?
P1 C13 1.837(4) . ?
P2 C37 1.822(4) . ?
P2 C31 1.830(4) . ?
P2 C30 1.833(4) . ?
O1 C43 1.126(5) . ?
N1 C13 1.339(5) . ?
N1 C17 1.352(5) . ?
N1 Li1 2.073(7) . ?
N2 C26 1.349(5) . ?
N2 C30 1.353(4) . ?
N2 Li1 2.153(7) . ?
N3 C20 1.342(5) . ?
N3 C24 1.346(5) . ?
N3 Li1 2.067(7) . ?
N4 C25 1.462(5) . ?
N4 C19 1.463(4) . ?
N4 C18 1.473(5) . ?
N4 Li1 2.075(7) . ?
C1 C6 1.388(5) . ?
C1 C2 1.395(5) . ?
C2 C3 1.380(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.389(5) . ?
C7 C8 1.398(5) . ?
C8 C9 1.392(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.363(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.383(5) . ?
C14 C15 1.394(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.511(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.506(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.389(5) . ?
C21 C22 1.383(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.512(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.388(5) . ?
C27 C28 1.385(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(5) . ?
C29 H29 0.9500 . ?
C31 C32 1.387(5) . ?
C31 C36 1.396(5) . ?
C32 C33 1.386(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.393(5) . ?
C37 C38 1.400(5) . ?
C38 C39 1.387(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
S1 O2 1.439(3) . ?
S1 O4 1.445(3) . ?
S1 O3 1.450(3) . ?
S1 C44 1.820(4) . ?
F1 C44 1.344(5) . ?
F2 C44 1.340(5) . ?
F3 C44 1.332(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C43 Rh1 P2 91.82(13) . . ?
C43 Rh1 P1 95.34(13) . . ?
P2 Rh1 P1 165.11(4) . . ?
C43 Rh1 Cl1 174.00(12) . . ?
P2 Rh1 Cl1 85.48(4) . . ?
P1 Rh1 Cl1 88.52(3) . . ?
C43 Rh1 Li1 91.80(17) . . ?
P2 Rh1 Li1 86.85(13) . . ?
P1 Rh1 Li1 79.90(13) . . ?
Cl1 Rh1 Li1 93.40(13) . . ?
C7 P1 C1 104.78(17) . . ?
C7 P1 C13 104.54(16) . . ?
C1 P1 C13 104.01(17) . . ?
C7 P1 Rh1 116.95(12) . . ?
C1 P1 Rh1 119.49(13) . . ?
C13 P1 Rh1 105.38(12) . . ?
C37 P2 C31 100.77(17) . . ?
C37 P2 C30 107.87(17) . . ?
C31 P2 C30 101.53(17) . . ?
C37 P2 Rh1 116.78(13) . . ?
C31 P2 Rh1 120.49(12) . . ?
C30 P2 Rh1 107.89(13) . . ?
C13 N1 C17 117.6(3) . . ?
C13 N1 Li1 129.2(3) . . ?
C17 N1 Li1 113.1(3) . . ?
C26 N2 C30 118.3(3) . . ?
C26 N2 Li1 108.4(3) . . ?
C30 N2 Li1 129.0(3) . . ?
C20 N3 C24 117.7(3) . . ?
C20 N3 Li1 111.1(3) . . ?
C24 N3 Li1 131.1(3) . . ?
C25 N4 C19 113.3(3) . . ?
C25 N4 C18 113.2(3) . . ?
C19 N4 C18 111.7(3) . . ?
C25 N4 Li1 104.5(3) . . ?
C19 N4 Li1 106.2(3) . . ?
C18 N4 Li1 107.2(3) . . ?
C6 C1 C2 119.6(3) . . ?
C6 C1 P1 122.9(3) . . ?
C2 C1 P1 117.4(3) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C12 C7 C8 119.5(3) . . ?
C12 C7 P1 122.4(3) . . ?
C8 C7 P1 118.1(3) . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 119.3(4) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N1 C13 C14 123.4(3) . . ?
N1 C13 P1 111.7(3) . . ?
C14 C13 P1 124.9(3) . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 118.3(4) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
N1 C17 C16 122.1(3) . . ?
N1 C17 C18 115.9(3) . . ?
C16 C17 C18 121.9(3) . . ?
N4 C18 C17 111.5(3) . . ?
N4 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
N4 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
N4 C19 C20 112.0(3) . . ?
N4 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N4 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N3 C20 C21 122.0(4) . . ?
N3 C20 C19 117.3(3) . . ?
C21 C20 C19 120.5(3) . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 118.7(4) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
N3 C24 C23 123.3(4) . . ?
N3 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
N4 C25 C26 109.2(3) . . ?
N4 C25 H25A 109.8 . . ?
C26 C25 H25A 109.8 . . ?
N4 C25 H25B 109.8 . . ?
C26 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
N2 C26 C27 122.6(3) . . ?
N2 C26 C25 114.8(3) . . ?
C27 C26 C25 122.6(3) . . ?
C28 C27 C26 119.1(4) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 118.9(4) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 119.1(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N2 C30 C29 121.9(3) . . ?
N2 C30 P2 112.6(3) . . ?
C29 C30 P2 125.3(3) . . ?
C32 C31 C36 118.5(4) . . ?
C32 C31 P2 123.2(3) . . ?
C36 C31 P2 118.2(3) . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 119.9(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C42 C37 C38 119.4(3) . . ?
C42 C37 P2 118.8(3) . . ?
C38 C37 P2 121.7(3) . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C39 120.7(4) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 120.1(4) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 119.8(4) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
O1 C43 Rh1 176.8(4) . . ?
N3 Li1 N1 113.2(3) . . ?
N3 Li1 N4 83.5(2) . . ?
N1 Li1 N4 81.3(3) . . ?
N3 Li1 N2 123.1(3) . . ?
N1 Li1 N2 118.4(3) . . ?
N4 Li1 N2 82.1(3) . . ?
N3 Li1 Rh1 120.2(3) . . ?
N1 Li1 Rh1 85.1(2) . . ?
N4 Li1 Rh1 156.0(3) . . ?
N2 Li1 Rh1 87.2(2) . . ?
O2 S1 O4 115.22(17) . . ?
O2 S1 O3 115.01(17) . . ?
O4 S1 O3 114.80(17) . . ?
O2 S1 C44 102.65(19) . . ?
O4 S1 C44 103.79(19) . . ?
O3 S1 C44 102.91(19) . . ?
F3 C44 F2 108.3(3) . . ?
F3 C44 F1 107.1(4) . . ?
F2 C44 F1 107.0(4) . . ?
F3 C44 S1 112.2(3) . . ?
F2 C44 S1 111.4(3) . . ?
F1 C44 S1 110.6(3) . . ?

_refine_diff_density_max         0.543
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.108

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-Zn
_database_code_depnum_ccdc_archive 'CCDC 1833875'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            AF-21
_chemical_melting_point          ?
_chemical_formula_moiety         
'C43 H36 Cl N4 O P2 Rh Zn, 2(C2 F6 N O4 S2), C7 H8, O'
_chemical_formula_sum            'C54 H44 Cl F12 N6 O10 P2 Rh S4 Zn'
_chemical_formula_weight         1558.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8605(15)
_cell_length_b                   14.5832(17)
_cell_length_c                   17.4470(18)
_cell_angle_alpha                69.051(3)
_cell_angle_beta                 71.388(2)
_cell_angle_gamma                82.166(3)
_cell_volume                     3120.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8284
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      23.24

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.973
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6047
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12909
_diffrn_reflns_av_unetI/netI     0.1108
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.934
_diffrn_reflns_theta_max         26.631
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12909
_reflns_number_gt                9399
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL2017 (Sheldrick, 2017)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0990P)²+2.4155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12909
_refine_ls_number_parameters     905
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2092
_refine_ls_wR_factor_gt          0.1991
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.94821(4) 0.84791(4) 0.75246(3) 0.01889(15) Uani 1 1 d . . . . .
Zn1 Zn 1.00237(6) 1.03165(5) 0.69164(5) 0.01882(19) Uani 1 1 d . . . . .
Cl1 Cl 0.97703(13) 0.88424(13) 0.60504(11) 0.0253(4) Uani 1 1 d . . . . .
P1 P 1.12059(13) 0.80803(12) 0.73225(11) 0.0190(4) Uani 1 1 d . . . . .
P2 P 0.78308(13) 0.91232(13) 0.75948(11) 0.0203(4) Uani 1 1 d . . . . .
O1 O 0.9183(5) 0.8031(5) 0.9391(3) 0.0440(15) Uani 1 1 d . . . . .
N1 N 1.1478(4) 0.9962(4) 0.6236(3) 0.0185(11) Uani 1 1 d . . . . .
N2 N 0.8722(4) 1.0841(4) 0.6540(3) 0.0181(11) Uani 1 1 d . . . . .
N3 N 0.9969(4) 1.0904(5) 0.7847(4) 0.0276(13) Uani 1 1 d . . . . .
N4 N 1.0537(4) 1.1774(4) 0.6076(4) 0.0194(12) Uani 1 1 d . . . . .
C1 C 1.1627(5) 0.6968(5) 0.7050(4) 0.0227(14) Uani 1 1 d . . . . .
C2 C 1.0987(6) 0.6550(5) 0.6803(5) 0.0308(17) Uani 1 1 d . . . . .
H2 H 1.033783 0.684437 0.677825 0.037 Uiso 1 1 calc R U . . .
C3 C 1.1295(7) 0.5696(5) 0.6590(5) 0.0375(19) Uani 1 1 d . . . . .
H3 H 1.085618 0.541580 0.641583 0.045 Uiso 1 1 calc R U . . .
C4 C 1.2224(7) 0.5262(6) 0.6632(6) 0.044(2) Uani 1 1 d . . . . .
H4 H 1.242745 0.467750 0.649308 0.053 Uiso 1 1 calc R U . . .
C5 C 1.2870(6) 0.5674(6) 0.6877(6) 0.039(2) Uani 1 1 d . . . . .
H5 H 1.352545 0.538615 0.688673 0.047 Uiso 1 1 calc R U . . .
C6 C 1.2558(6) 0.6505(5) 0.7108(5) 0.0318(17) Uani 1 1 d . . . . .
H6 H 1.298628 0.676218 0.730889 0.038 Uiso 1 1 calc R U . . .
C7 C 1.1741(5) 0.7954(5) 0.8187(4) 0.0239(15) Uani 1 1 d . . . . .
C8 C 1.1701(6) 0.7055(6) 0.8850(5) 0.0350(18) Uani 1 1 d . . . . .
H8 H 1.139650 0.650861 0.885138 0.042 Uiso 1 1 calc R U . . .
C9 C 1.2103(7) 0.6962(7) 0.9499(5) 0.043(2) Uani 1 1 d . . . . .
H9 H 1.207591 0.635119 0.994924 0.052 Uiso 1 1 calc R U . . .
C10 C 1.2544(6) 0.7749(7) 0.9499(5) 0.043(2) Uani 1 1 d . . . . .
H10 H 1.283379 0.767971 0.994268 0.052 Uiso 1 1 calc R U . . .
C11 C 1.2566(6) 0.8638(7) 0.8854(5) 0.040(2) Uani 1 1 d . . . . .
H11 H 1.285115 0.918866 0.886438 0.048 Uiso 1 1 calc R U . . .
C12 C 1.2178(5) 0.8736(6) 0.8197(5) 0.0294(16) Uani 1 1 d . . . . .
H12 H 1.221201 0.934827 0.774673 0.035 Uiso 1 1 calc R U . . .
C13 C 1.1955(5) 0.9073(5) 0.6425(4) 0.0208(14) Uani 1 1 d . . . . .
C14 C 1.2944(5) 0.8931(5) 0.5965(4) 0.0240(15) Uani 1 1 d . . . . .
H14 H 1.327355 0.830412 0.610857 0.029 Uiso 1 1 calc R U . . .
C15 C 1.3455(5) 0.9729(5) 0.5281(5) 0.0262(15) Uani 1 1 d . . . . .
H15 H 1.414277 0.964944 0.496823 0.031 Uiso 1 1 calc R U . . .
C16 C 1.2967(5) 1.0611(5) 0.5067(4) 0.0233(15) Uani 1 1 d . . . . .
H16 H 1.329651 1.114761 0.459053 0.028 Uiso 1 1 calc R U . . .
C17 C 1.1961(5) 1.0718(5) 0.5563(4) 0.0199(14) Uani 1 1 d . . . . .
C18 C 1.1351(5) 1.1663(5) 0.5320(4) 0.0208(14) Uani 1 1 d . . . . .
H18A H 1.180987 1.222713 0.507013 0.025 Uiso 1 1 calc R U . . .
H18B H 1.104285 1.166638 0.487966 0.025 Uiso 1 1 calc R U . . .
C19 C 1.0962(5) 1.2155(5) 0.6578(4) 0.0220(14) Uani 1 1 d . . . . .
H19A H 1.094836 1.288191 0.635057 0.026 Uiso 1 1 calc R U . . .
H19B H 1.167963 1.192640 0.651679 0.026 Uiso 1 1 calc R U . . .
C20 C 1.0357(5) 1.1811(5) 0.7520(4) 0.0239(15) Uani 1 1 d . . . . .
C21 C 1.0258(6) 1.2380(6) 0.8027(5) 0.0348(18) Uani 1 1 d . . . . .
H21 H 1.052912 1.301976 0.778079 0.042 Uiso 1 1 calc R U . . .
C22 C 0.9767(7) 1.2015(7) 0.8888(6) 0.046(2) Uani 1 1 d . . . . .
H22 H 0.968289 1.240313 0.924171 0.055 Uiso 1 1 calc R U . . .
C23 C 0.9391(7) 1.1065(8) 0.9239(6) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.908451 1.078303 0.983950 0.055 Uiso 1 1 calc R U . . .
C24 C 0.9475(6) 1.0545(6) 0.8697(5) 0.0349(18) Uani 1 1 d . . . . .
H24 H 0.917795 0.991742 0.892560 0.042 Uiso 1 1 calc R U . . .
C25 C 0.9660(5) 1.2379(5) 0.5842(5) 0.0253(15) Uani 1 1 d . . . . .
H25A H 0.988672 1.280925 0.523452 0.030 Uiso 1 1 calc R U . . .
H25B H 0.940738 1.280492 0.620100 0.030 Uiso 1 1 calc R U . . .
C26 C 0.8795(5) 1.1749(5) 0.5963(4) 0.0176(13) Uani 1 1 d . . . . .
C27 C 0.8050(5) 1.2163(5) 0.5551(4) 0.0247(15) Uani 1 1 d . . . . .
H27 H 0.812706 1.280100 0.513146 0.030 Uiso 1 1 calc R U . . .
C28 C 0.7199(5) 1.1631(5) 0.5764(5) 0.0271(16) Uani 1 1 d . . . . .
H28 H 0.668087 1.189754 0.549146 0.033 Uiso 1 1 calc R U . . .
C29 C 0.7104(5) 1.0702(5) 0.6381(5) 0.0237(15) Uani 1 1 d . . . . .
H29 H 0.651108 1.033267 0.655186 0.028 Uiso 1 1 calc R U . . .
C30 C 0.7897(5) 1.0321(5) 0.6744(4) 0.0180(13) Uani 1 1 d . . . . .
C31 C 0.6942(5) 0.8422(5) 0.7462(4) 0.0229(14) Uani 1 1 d . . . . .
C32 C 0.7303(5) 0.7669(5) 0.7111(5) 0.0252(15) Uani 1 1 d . . . . .
H32 H 0.801035 0.750808 0.696068 0.030 Uiso 1 1 calc R U . . .
C33 C 0.6634(6) 0.7166(6) 0.6987(5) 0.0341(18) Uani 1 1 d . . . . .
H33 H 0.688221 0.665524 0.675099 0.041 Uiso 1 1 calc R U . . .
C34 C 0.5602(6) 0.7391(6) 0.7199(6) 0.040(2) Uani 1 1 d . . . . .
H34 H 0.514291 0.704004 0.710759 0.048 Uiso 1 1 calc R U . . .
C35 C 0.5244(6) 0.8137(6) 0.7546(6) 0.040(2) Uani 1 1 d . . . . .
H35 H 0.453820 0.830489 0.768339 0.048 Uiso 1 1 calc R U . . .
C36 C 0.5906(6) 0.8636(6) 0.7694(5) 0.0328(18) Uani 1 1 d . . . . .
H36 H 0.565202 0.912639 0.795433 0.039 Uiso 1 1 calc R U . . .
C37 C 0.7142(5) 0.9397(6) 0.8564(5) 0.0299(17) Uani 1 1 d . . . . .
C38 C 0.6749(7) 0.8633(7) 0.9309(6) 0.045(2) Uani 1 1 d . . . . .
H38 H 0.680340 0.798424 0.929190 0.053 Uiso 1 1 calc R U . . .
C39 C 0.6280(7) 0.8792(9) 1.0079(6) 0.055(3) Uani 1 1 d . . . . .
H39 H 0.602106 0.825344 1.058432 0.066 Uiso 1 1 calc R U . . .
C40 C 0.6186(6) 0.9723(9) 1.0117(6) 0.051(3) Uani 1 1 d . . . . .
H40 H 0.584829 0.983536 1.064394 0.062 Uiso 1 1 calc R U . . .
C41 C 0.6585(7) 1.0495(8) 0.9386(6) 0.051(3) Uani 1 1 d . . . . .
H41 H 0.653527 1.113875 0.941403 0.061 Uiso 1 1 calc R U . . .
C42 C 0.7064(6) 1.0342(6) 0.8597(5) 0.0335(18) Uani 1 1 d . . . . .
H42 H 0.733240 1.087910 0.809374 0.040 Uiso 1 1 calc R U . . .
C43 C 0.9287(5) 0.8207(5) 0.8668(5) 0.0285(16) Uani 1 1 d . . . . .
S1 S 1.43674(13) 1.24435(13) 0.53838(12) 0.0258(4) Uani 1 1 d . . . . .
S2 S 1.38480(14) 1.12373(14) 0.70997(13) 0.0333(5) Uani 1 1 d . . . . .
F1 F 1.5758(3) 1.3656(3) 0.5145(3) 0.0442(12) Uani 1 1 d . . . . .
F2 F 1.4227(4) 1.4005(4) 0.5814(4) 0.0653(18) Uani 1 1 d . . . . .
F3 F 1.4652(4) 1.4267(4) 0.4453(4) 0.0581(15) Uani 1 1 d . . . . .
F4 F 1.3833(4) 1.2582(5) 0.7782(4) 0.0665(17) Uani 1 1 d . . . . .
F5 F 1.2556(4) 1.1629(4) 0.8401(3) 0.0598(15) Uani 1 1 d . . . . .
F6 F 1.2643(3) 1.2769(3) 0.7190(3) 0.0385(11) Uani 1 1 d . . . . .
O2 O 1.5062(4) 1.2165(4) 0.4691(4) 0.0410(14) Uani 1 1 d . . . . .
O3 O 1.3316(4) 1.2561(4) 0.5426(3) 0.0310(12) Uani 1 1 d . . . . .
O4 O 1.4409(5) 1.0600(5) 0.7649(4) 0.0536(18) Uani 1 1 d . . . . .
O5 O 1.3035(4) 1.0840(4) 0.6976(4) 0.0407(14) Uani 1 1 d . . . . .
N5 N 1.4629(5) 1.1852(5) 0.6244(4) 0.0342(15) Uani 1 1 d . . . . .
C44 C 1.4773(6) 1.3663(6) 0.5195(6) 0.0369(19) Uani 1 1 d . . . . .
C45 C 1.3190(6) 1.2095(7) 0.7648(6) 0.040(2) Uani 1 1 d . . . . .
S3A S 0.8690(10) 1.5013(8) 0.6479(7) 0.0339(19) Uani 0.51(2) 1 d D . P A 1
S4A S 0.7367(9) 1.3618(9) 0.7794(8) 0.042(2) Uani 0.51(2) 1 d D . P A 1
F7A F 0.9054(12) 1.5491(13) 0.4853(9) 0.052(4) Uani 0.51(2) 1 d D . P A 1
F8A F 0.809(2) 1.4223(17) 0.559(2) 0.048(5) Uani 0.51(2) 1 d D . P A 1
F9A F 0.7375(17) 1.558(2) 0.569(2) 0.046(6) Uani 0.51(2) 1 d D . P A 1
F10A F 0.6050(17) 1.389(2) 0.6935(16) 0.101(8) Uani 0.51(2) 1 d D . P A 1
F11A F 0.5581(13) 1.2900(16) 0.8181(14) 0.099(7) Uani 0.51(2) 1 d D . P A 1
F12A F 0.5533(13) 1.4476(17) 0.7969(17) 0.115(7) Uani 0.51(2) 1 d D . P A 1
O6A O 0.951(2) 1.430(2) 0.6483(14) 0.031(5) Uani 0.51(2) 1 d D . P A 1
O7A O 0.8902(15) 1.5997(10) 0.6340(11) 0.041(4) Uani 0.51(2) 1 d D . P A 1
O8A O 0.793(3) 1.288(2) 0.745(3) 0.056(9) Uani 0.51(2) 1 d D . P A 1
O9A O 0.721(2) 1.337(2) 0.8692(11) 0.082(7) Uani 0.51(2) 1 d D . P A 1
N6A N 0.7714(18) 1.4711(15) 0.7272(16) 0.031(5) Uani 0.51(2) 1 d D . P A 1
C46A C 0.8296(13) 1.5113(15) 0.5553(11) 0.026(3) Uani 0.51(2) 1 d D . P A 1
C47A C 0.6062(13) 1.3738(17) 0.7728(15) 0.071(6) Uani 0.51(2) 1 d D . P A 1
S3B S 0.8534(9) 1.4842(9) 0.6805(11) 0.037(3) Uani 0.49(2) 1 d D . P A 2
S4B S 0.7193(9) 1.3297(11) 0.7844(7) 0.040(2) Uani 0.49(2) 1 d D . P A 2
F7B F 0.9040(13) 1.5725(13) 0.5165(14) 0.068(5) Uani 0.49(2) 1 d D . P A 2
F8B F 0.832(2) 1.4369(17) 0.554(2) 0.038(4) Uani 0.49(2) 1 d D . P A 2
F9B F 0.7535(19) 1.575(3) 0.558(3) 0.061(8) Uani 0.49(2) 1 d D . P A 2
F10B F 0.6383(15) 1.3677(15) 0.6616(10) 0.062(5) Uani 0.49(2) 1 d D . P A 2
F11B F 0.5788(11) 1.2415(13) 0.7738(14) 0.082(7) Uani 0.49(2) 1 d D . P A 2
F12B F 0.5363(11) 1.3931(18) 0.7737(11) 0.085(7) Uani 0.49(2) 1 d D . P A 2
O6B O 0.939(2) 1.417(2) 0.6801(15) 0.035(6) Uani 0.49(2) 1 d D . P A 2
O7B O 0.8657(16) 1.5784(14) 0.682(2) 0.064(7) Uani 0.49(2) 1 d D . P A 2
O8B O 0.787(2) 1.263(2) 0.749(3) 0.040(6) Uani 0.49(2) 1 d D . P A 2
O9B O 0.672(2) 1.303(3) 0.8751(10) 0.090(10) Uani 0.49(2) 1 d D . P A 2
N6B N 0.7505(19) 1.4398(15) 0.7476(17) 0.034(5) Uani 0.49(2) 1 d D . P A 2
C46B C 0.8316(15) 1.5145(16) 0.5787(12) 0.037(5) Uani 0.49(2) 1 d D . P A 2
C47B C 0.6101(12) 1.3330(14) 0.7475(11) 0.053(6) Uani 0.49(2) 1 d D . P A 2
C48 C 0.8872(17) 0.5776(17) 1.0935(14) 0.180(4) Uiso 1 1 d D U . . .
H48A H 0.946366 0.619933 1.063277 0.269 Uiso 1 1 calc R U . . .
H48B H 0.910089 0.509966 1.118801 0.269 Uiso 1 1 calc DR U . . .
H48C H 0.841362 0.600782 1.138993 0.269 Uiso 1 1 calc R U . . .
C49 C 0.8300(15) 0.5808(11) 1.0291(11) 0.180(4) Uiso 1 1 d DG U . . .
C50 C 0.8933(10) 0.5763(11) 0.9506(13) 0.180(4) Uiso 1 1 d G U . . .
H50 H 0.965148 0.574432 0.939318 0.215 Uiso 1 1 calc DR U . . .
C51 C 0.8514(14) 0.5746(11) 0.8886(9) 0.180(4) Uiso 1 1 d G U . . .
H51 H 0.894653 0.571462 0.834954 0.215 Uiso 1 1 calc R U . . .
C52 C 0.7463(15) 0.5773(11) 0.9052(10) 0.180(4) Uiso 1 1 d G U . . .
H52 H 0.717675 0.576110 0.862781 0.215 Uiso 1 1 calc R U . . .
C53 C 0.6830(10) 0.5818(11) 0.9837(13) 0.180(4) Uiso 1 1 d G U . . .
H53 H 0.611190 0.583728 0.994971 0.215 Uiso 1 1 calc R U . . .
C54 C 0.7249(14) 0.5836(11) 1.0457(9) 0.180(4) Uiso 1 1 d G U . . .
H54 H 0.681683 0.586699 1.099336 0.215 Uiso 1 1 calc R U . . .
O10 O 0.5136(15) 0.6125(14) 0.9504(12) 0.108(8) Uiso 0.57(3) 1 d . . P B 1
O11 O 0.458(2) 0.558(2) 0.9347(17) 0.114(12) Uiso 0.43(3) 1 d . . P B 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
Rh1 C43 1.824(8) . ?
Rh1 P1 2.3241(18) . ?
Rh1 P2 2.3351(18) . ?
Rh1 Cl1 2.3416(18) . ?
Rh1 Zn1 2.6221(10) . ?
Zn1 N3 2.068(6) . ?
Zn1 N2 2.073(5) . ?
Zn1 N1 2.089(5) . ?
Zn1 N4 2.166(6) . ?
P1 C1 1.820(7) . ?
P1 C7 1.827(7) . ?
P1 C13 1.838(7) . ?
P2 C37 1.812(7) . ?
P2 C31 1.820(7) . ?
P2 C30 1.834(7) . ?
O1 C43 1.157(9) . ?
N1 C17 1.347(8) . ?
N1 C13 1.352(8) . ?
N2 C30 1.339(8) . ?
N2 C26 1.340(8) . ?
N3 C20 1.350(10) . ?
N3 C24 1.354(9) . ?
N4 C18 1.479(8) . ?
N4 C25 1.480(8) . ?
N4 C19 1.480(8) . ?
C1 C2 1.387(10) . ?
C1 C6 1.389(10) . ?
C2 C3 1.399(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.369(10) . ?
C7 C8 1.399(10) . ?
C8 C9 1.372(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.381(9) . ?
C14 C15 1.404(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.354(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.409(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.513(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.516(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.381(10) . ?
C21 C22 1.370(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.525(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.394(9) . ?
C27 C28 1.377(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(9) . ?
C29 H29 0.9500 . ?
C31 C36 1.385(10) . ?
C31 C32 1.402(10) . ?
C32 C33 1.368(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.380(11) . ?
C37 C42 1.388(11) . ?
C38 C39 1.379(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.407(11) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
S1 O3 1.426(5) . ?
S1 O2 1.433(6) . ?
S1 N5 1.569(7) . ?
S1 C44 1.822(8) . ?
S2 O4 1.424(6) . ?
S2 O5 1.440(6) . ?
S2 N5 1.575(7) . ?
S2 C45 1.817(9) . ?
F1 C44 1.339(9) . ?
F2 C44 1.322(10) . ?
F3 C44 1.327(10) . ?
F4 C45 1.333(10) . ?
F5 C45 1.322(10) . ?
F6 C45 1.341(9) . ?
S3A O7A 1.423(12) . ?
S3A O6A 1.435(15) . ?
S3A N6A 1.572(15) . ?
S3A C46A 1.817(15) . ?
S4A O9A 1.427(15) . ?
S4A O8A 1.430(17) . ?
S4A N6A 1.579(14) . ?
S4A C47A 1.829(16) . ?
F7A C46A 1.325(15) . ?
F8A C46A 1.339(14) . ?
F9A C46A 1.353(16) . ?
F10A C47A 1.329(18) . ?
F11A C47A 1.326(17) . ?
F12A C47A 1.336(18) . ?
S3B O7B 1.418(13) . ?
S3B O6B 1.425(16) . ?
S3B N6B 1.571(16) . ?
S3B C46B 1.786(16) . ?
S4B O8B 1.422(16) . ?
S4B O9B 1.431(14) . ?
S4B N6B 1.565(14) . ?
S4B C47B 1.814(15) . ?
F7B C46B 1.334(16) . ?
F8B C46B 1.342(16) . ?
F9B C46B 1.357(18) . ?
F10B C47B 1.338(16) . ?
F11B C47B 1.331(16) . ?
F12B C47B 1.329(16) . ?
C48 C49 1.553(16) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?

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
C43 Rh1 P1 90.6(2) . . ?
C43 Rh1 P2 93.1(2) . . ?
P1 Rh1 P2 171.23(6) . . ?
C43 Rh1 Cl1 178.7(2) . . ?
P1 Rh1 Cl1 88.36(6) . . ?
P2 Rh1 Cl1 87.82(6) . . ?
C43 Rh1 Zn1 100.7(2) . . ?
P1 Rh1 Zn1 86.13(5) . . ?
P2 Rh1 Zn1 85.37(5) . . ?
Cl1 Rh1 Zn1 78.42(5) . . ?
N3 Zn1 N2 105.8(2) . . ?
N3 Zn1 N1 115.7(2) . . ?
N2 Zn1 N1 131.3(2) . . ?
N3 Zn1 N4 81.9(2) . . ?
N2 Zn1 N4 81.6(2) . . ?
N1 Zn1 N4 80.2(2) . . ?
N3 Zn1 Rh1 114.17(18) . . ?
N2 Zn1 Rh1 93.66(15) . . ?
N1 Zn1 Rh1 91.72(15) . . ?
N4 Zn1 Rh1 163.96(15) . . ?
C1 P1 C7 104.6(3) . . ?
C1 P1 C13 105.6(3) . . ?
C7 P1 C13 102.4(3) . . ?
C1 P1 Rh1 115.3(2) . . ?
C7 P1 Rh1 118.2(2) . . ?
C13 P1 Rh1 109.3(2) . . ?
C37 P2 C31 104.1(3) . . ?
C37 P2 C30 103.5(3) . . ?
C31 P2 C30 105.4(3) . . ?
C37 P2 Rh1 115.7(3) . . ?
C31 P2 Rh1 118.0(2) . . ?
C30 P2 Rh1 108.8(2) . . ?
C17 N1 C13 119.4(6) . . ?
C17 N1 Zn1 114.6(4) . . ?
C13 N1 Zn1 126.0(4) . . ?
C30 N2 C26 119.3(6) . . ?
C30 N2 Zn1 125.8(4) . . ?
C26 N2 Zn1 114.4(4) . . ?
C20 N3 C24 118.9(7) . . ?
C20 N3 Zn1 113.2(5) . . ?
C24 N3 Zn1 127.3(6) . . ?
C18 N4 C25 112.6(5) . . ?
C18 N4 C19 110.1(5) . . ?
C25 N4 C19 112.1(5) . . ?
C18 N4 Zn1 107.4(4) . . ?
C25 N4 Zn1 109.1(4) . . ?
C19 N4 Zn1 105.1(4) . . ?
C2 C1 C6 118.7(7) . . ?
C2 C1 P1 119.2(5) . . ?
C6 C1 P1 122.0(6) . . ?
C1 C2 C3 120.2(7) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.2(8) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.0(8) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.9(8) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 120.8(8) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C12 C7 C8 119.3(7) . . ?
C12 C7 P1 120.6(5) . . ?
C8 C7 P1 120.0(6) . . ?
C9 C8 C7 119.9(8) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.2(8) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.8(8) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.5(8) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C7 C12 C11 120.3(8) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N1 C13 C14 121.4(6) . . ?
N1 C13 P1 115.9(5) . . ?
C14 C13 P1 122.7(5) . . ?
C13 C14 C15 118.9(6) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 118.8(6) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
N1 C17 C16 121.4(6) . . ?
N1 C17 C18 117.1(6) . . ?
C16 C17 C18 121.3(6) . . ?
N4 C18 C17 111.2(5) . . ?
N4 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
N4 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N4 C19 C20 111.1(5) . . ?
N4 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
N4 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N3 C20 C21 121.7(7) . . ?
N3 C20 C19 117.0(6) . . ?
C21 C20 C19 121.2(7) . . ?
C22 C21 C20 119.5(8) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 119.3(8) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 118.7(8) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
N3 C24 C23 121.8(8) . . ?
N3 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
N4 C25 C26 111.9(5) . . ?
N4 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
N4 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N2 C26 C27 122.0(6) . . ?
N2 C26 C25 118.0(6) . . ?
C27 C26 C25 119.6(6) . . ?
C28 C27 C26 118.7(6) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 119.5(6) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 118.6(6) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
N2 C30 C29 121.8(6) . . ?
N2 C30 P2 115.7(5) . . ?
C29 C30 P2 122.3(5) . . ?
C36 C31 C32 119.5(7) . . ?
C36 C31 P2 120.4(6) . . ?
C32 C31 P2 120.1(5) . . ?
C33 C32 C31 119.8(7) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 121.0(8) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 119.1(8) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 120.6(7) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 119.9(7) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C38 C37 C42 118.9(7) . . ?
C38 C37 P2 119.0(7) . . ?
C42 C37 P2 122.0(6) . . ?
C39 C38 C37 121.4(9) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C38 120.2(9) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 119.4(9) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 120.8(10) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 119.2(8) . . ?
C37 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
O1 C43 Rh1 178.7(7) . . ?
O3 S1 O2 118.0(3) . . ?
O3 S1 N5 116.7(3) . . ?
O2 S1 N5 110.1(4) . . ?
O3 S1 C44 105.3(3) . . ?
O2 S1 C44 103.7(4) . . ?
N5 S1 C44 100.4(4) . . ?
O4 S2 O5 118.8(4) . . ?
O4 S2 N5 108.2(4) . . ?
O5 S2 N5 114.4(4) . . ?
O4 S2 C45 104.2(4) . . ?
O5 S2 C45 103.2(4) . . ?
N5 S2 C45 106.6(4) . . ?
S1 N5 S2 125.0(4) . . ?
F2 C44 F3 108.9(7) . . ?
F2 C44 F1 108.7(7) . . ?
F3 C44 F1 107.8(7) . . ?
F2 C44 S1 110.9(5) . . ?
F3 C44 S1 109.0(6) . . ?
F1 C44 S1 111.5(5) . . ?
F5 C45 F4 107.8(7) . . ?
F5 C45 F6 107.7(7) . . ?
F4 C45 F6 107.0(7) . . ?
F5 C45 S2 110.7(6) . . ?
F4 C45 S2 112.2(6) . . ?
F6 C45 S2 111.3(6) . . ?
O7A S3A O6A 118.4(19) . . ?
O7A S3A N6A 107.3(12) . . ?
O6A S3A N6A 115.3(14) . . ?
O7A S3A C46A 103.7(11) . . ?
O6A S3A C46A 105.0(14) . . ?
N6A S3A C46A 105.7(14) . . ?
O9A S4A O8A 114(3) . . ?
O9A S4A N6A 112.2(16) . . ?
O8A S4A N6A 116.2(19) . . ?
O9A S4A C47A 102.3(13) . . ?
O8A S4A C47A 111(2) . . ?
N6A S4A C47A 99.6(13) . . ?
S3A N6A S4A 124.3(15) . . ?
F7A C46A F8A 109.7(16) . . ?
F7A C46A F9A 121(2) . . ?
F8A C46A F9A 104(2) . . ?
F7A C46A S3A 108.1(12) . . ?
F8A C46A S3A 110.0(18) . . ?
F9A C46A S3A 104(2) . . ?
F11A C47A F10A 103.4(19) . . ?
F11A C47A F12A 110.7(19) . . ?
F10A C47A F12A 108(2) . . ?
F11A C47A S4A 110.7(14) . . ?
F10A C47A S4A 111.2(16) . . ?
F12A C47A S4A 112.9(15) . . ?
O7B S3B O6B 117.8(18) . . ?
O7B S3B N6B 110.1(12) . . ?
O6B S3B N6B 114.8(17) . . ?
O7B S3B C46B 101.4(12) . . ?
O6B S3B C46B 106.4(13) . . ?
N6B S3B C46B 104.5(15) . . ?
O8B S4B O9B 120(2) . . ?
O8B S4B N6B 117.6(17) . . ?
O9B S4B N6B 109.5(17) . . ?
O8B S4B C47B 102.0(18) . . ?
O9B S4B C47B 100.9(12) . . ?
N6B S4B C47B 103.3(14) . . ?
S4B N6B S3B 127.1(16) . . ?
F7B C46B F8B 105.3(15) . . ?
F7B C46B F9B 95(2) . . ?
F8B C46B F9B 107(3) . . ?
F7B C46B S3B 110.9(15) . . ?
F8B C46B S3B 114.3(18) . . ?
F9B C46B S3B 122(3) . . ?
F12B C47B F11B 112.2(16) . . ?
F12B C47B F10B 106.5(15) . . ?
F11B C47B F10B 108.7(17) . . ?
F12B C47B S4B 112.1(13) . . ?
F11B C47B S4B 108.1(12) . . ?
F10B C47B S4B 109.2(13) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C48 114.3(16) . . ?
C54 C49 C48 125.6(16) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?

_refine_diff_density_max         1.829
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.159

####################################################################### 
# 
# 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_m18_a21_khai
_database_code_depnum_ccdc_archive 'CCDC 1850612'
_audit_update_record             
;
2018-06-20 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H28 Cl N2 O P2 Rh, 2(C H2 Cl2)'
_chemical_formula_sum            'C37 H32 Cl5 N2 O P2 Rh'
_chemical_formula_weight         862.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.2194(17)
_cell_length_b                   7.8753(7)
_cell_length_c                   23.0736(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3674.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7190
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      28.10

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.949
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5868
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53478
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         31.028
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5656
_reflns_number_gt                4275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL2017/1 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+1.9627P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5656
_refine_ls_number_parameters     251
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0785
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.000000 0.000000 0.000000 0.01495(6) Uani 1 2 d S . P . .
Cl1 Cl 0.10032(8) 0.04190(19) 0.05279(7) 0.0213(3) Uani 0.5 1 d . . P . .
P1 P -0.06299(2) 0.14614(5) 0.06720(2) 0.01479(9) Uani 1 1 d . . . . .
O1 O 0.1226(2) 0.0547(7) 0.0644(2) 0.0266(10) Uani 0.5 1 d . . P . .
C1 C 0.0743(3) 0.0353(7) 0.0397(2) 0.0183(10) Uani 0.5 1 d . . P . .
N1A N -0.0214(7) 0.4452(13) 0.1197(7) 0.0261(18) Uani 0.596(17) 1 d . . P A 1
C3 C -0.1880(5) 0.304(2) 0.0453(7) 0.0240(13) Uani 0.596(17) 1 d . . P A 1
H3 H -0.207636 0.229850 0.072915 0.029 Uiso 0.596(17) 1 calc R U P A 1
N1B N -0.1804(6) 0.312(3) 0.0470(9) 0.026(2) Uani 0.404(17) 1 d . . P A 2
C15 C -0.0293(14) 0.455(2) 0.1198(13) 0.0249(18) Uani 0.404(17) 1 d . . P A 2
H15 H -0.057990 0.509784 0.093212 0.030 Uiso 0.404(17) 1 calc R U P A 2
C2 C -0.11891(8) 0.2967(2) 0.03216(7) 0.0165(3) Uani 1 1 d . . . . .
C4 C -0.22405(10) 0.4219(3) 0.01594(10) 0.0321(4) Uani 1 1 d . . . . .
H4 H -0.269801 0.432297 0.024618 0.039 Uiso 1 1 calc R U . A 1
C5 C -0.19749(10) 0.5271(3) -0.02561(9) 0.0281(4) Uani 1 1 d . . . . .
H5 H -0.224616 0.607513 -0.045011 0.034 Uiso 1 1 calc R U . . .
C6 C -0.13124(11) 0.5147(2) -0.03885(9) 0.0284(4) Uani 1 1 d . . . . .
H6 H -0.112723 0.586138 -0.067796 0.034 Uiso 1 1 calc R U . . .
C7 C -0.09171(9) 0.3994(2) -0.01035(8) 0.0234(4) Uani 1 1 d . . . . .
H7 H -0.046109 0.390377 -0.019763 0.028 Uiso 1 1 calc R U . . .
C8 C -0.11424(8) 0.0069(2) 0.11161(8) 0.0174(3) Uani 1 1 d . . . . .
C9 C -0.14613(9) 0.0698(2) 0.16044(8) 0.0204(3) Uani 1 1 d . . . . .
H9 H -0.142542 0.186600 0.170286 0.025 Uiso 1 1 calc R U . . .
C10 C -0.18307(10) -0.0385(3) 0.19454(8) 0.0262(4) Uani 1 1 d . . . . .
H10 H -0.204266 0.004000 0.228295 0.031 Uiso 1 1 calc R U . . .
C11 C -0.18962(9) -0.2082(3) 0.18023(8) 0.0270(4) Uani 1 1 d . . . . .
H11 H -0.215721 -0.281056 0.203767 0.032 Uiso 1 1 calc R U . . .
C12 C -0.15817(11) -0.2718(3) 0.13166(9) 0.0304(4) Uani 1 1 d . . . . .
H12 H -0.162409 -0.388409 0.121859 0.036 Uiso 1 1 calc R U . . .
C13 C -0.12035(10) -0.1645(2) 0.09723(8) 0.0248(4) Uani 1 1 d . . . . .
H13 H -0.098626 -0.207843 0.063862 0.030 Uiso 1 1 calc R U . . .
C14 C -0.02048(8) 0.2750(2) 0.12174(7) 0.0173(3) Uani 1 1 d . . . . .
C16 C 0.00863(11) 0.5419(3) 0.16123(11) 0.0333(5) Uani 1 1 d . . . . .
H16 H 0.004210 0.661977 0.160582 0.040 Uiso 1 1 calc R U . A 1
C17 C 0.04547(10) 0.4643(3) 0.20421(9) 0.0298(4) Uani 1 1 d . . . . .
H17 H 0.067641 0.530824 0.232538 0.036 Uiso 1 1 calc R U . . .
C18 C 0.04976(9) 0.2893(3) 0.20561(8) 0.0272(4) Uani 1 1 d . . . . .
H18 H 0.075082 0.234593 0.234847 0.033 Uiso 1 1 calc R U . . .
C19 C 0.01687(9) 0.1937(2) 0.16406(8) 0.0233(4) Uani 1 1 d . . . . .
H19 H 0.019868 0.073313 0.164539 0.028 Uiso 1 1 calc R U . . .
Cl2 Cl 0.23452(3) 0.24493(8) 0.16479(3) 0.04248(14) Uani 1 1 d . . . . .
Cl3 Cl 0.35676(3) 0.36706(7) 0.21823(3) 0.03982(14) Uani 1 1 d . . . . .
C20 C 0.31930(13) 0.2802(4) 0.15593(10) 0.0498(7) Uani 1 1 d . . . . .
H20A H 0.326154 0.358409 0.122891 0.060 Uiso 1 1 calc R U . . .
H20B H 0.341153 0.171198 0.146385 0.060 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 C1 1.782(6) . ?
Rh1 C1 1.782(6) 5 ?
Rh1 P1 2.3131(4) 5 ?
Rh1 P1 2.3131(4) . ?
Rh1 Cl1 2.3890(16) . ?
Rh1 Cl1 2.3891(16) 5 ?
Cl1 O1 0.533(3) . ?
Cl1 C1 0.608(5) . ?
P1 C8 1.8236(18) . ?
P1 C2 1.8270(17) . ?
P1 C14 1.8312(18) . ?
O1 C1 1.140(5) . ?
N1A C14 1.341(10) . ?
N1A C16 1.367(14) . ?
C3 C4 1.363(14) . ?
C3 C2 1.430(9) . ?
C3 H3 0.9500 . ?
N1B C2 1.295(12) . ?
N1B C4 1.427(16) . ?
C15 C16 1.40(3) . ?
C15 C14 1.426(19) . ?
C15 H15 0.9500 . ?
C2 C7 1.385(2) . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.390(2) . ?
C8 C13 1.396(2) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.391(3) . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
Cl2 C20 1.748(3) . ?
Cl3 C20 1.763(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 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
C1 Rh1 C1 180.0 . 5 ?
C1 Rh1 P1 87.58(17) . 5 ?
C1 Rh1 P1 92.42(17) 5 5 ?
C1 Rh1 P1 92.42(17) . . ?
C1 Rh1 P1 87.58(17) 5 . ?
P1 Rh1 P1 180.0 5 . ?
C1 Rh1 Cl1 1.10(18) . . ?
C1 Rh1 Cl1 178.90(18) 5 . ?
P1 Rh1 Cl1 86.73(4) 5 . ?
P1 Rh1 Cl1 93.27(4) . . ?
C1 Rh1 Cl1 178.90(18) . 5 ?
C1 Rh1 Cl1 1.10(18) 5 5 ?
P1 Rh1 Cl1 93.27(4) 5 5 ?
P1 Rh1 Cl1 86.73(4) . 5 ?
Cl1 Rh1 Cl1 180.0 . 5 ?
O1 Cl1 C1 174.0(7) . . ?
O1 Cl1 Rh1 177.1(8) . . ?
C1 Cl1 Rh1 3.2(5) . . ?
C8 P1 C2 106.69(8) . . ?
C8 P1 C14 102.34(8) . . ?
C2 P1 C14 103.59(8) . . ?
C8 P1 Rh1 112.98(6) . . ?
C2 P1 Rh1 111.53(6) . . ?
C14 P1 Rh1 118.55(6) . . ?
Cl1 O1 C1 3.2(4) . . ?
Cl1 C1 O1 2.8(3) . . ?
Cl1 C1 Rh1 175.7(7) . . ?
O1 C1 Rh1 178.3(7) . . ?
C14 N1A C16 121.7(10) . . ?
C4 C3 C2 116.3(10) . . ?
C4 C3 H3 121.8 . . ?
C2 C3 H3 121.8 . . ?
C2 N1B C4 121.2(13) . . ?
C16 C15 C14 113.3(19) . . ?
C16 C15 H15 123.3 . . ?
C14 C15 H15 123.3 . . ?
N1B C2 C7 120.8(8) . . ?
C7 C2 C3 121.0(6) . . ?
N1B C2 P1 122.6(8) . . ?
C7 C2 P1 116.53(13) . . ?
C3 C2 P1 122.4(6) . . ?
C3 C4 C5 123.3(5) . . ?
C5 C4 N1B 118.2(6) . . ?
C3 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
C4 C5 C6 119.45(19) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.34(19) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 119.53(18) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C9 C8 C13 119.77(16) . . ?
C9 C8 P1 120.33(13) . . ?
C13 C8 P1 119.89(14) . . ?
C10 C9 C8 119.53(17) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.88(18) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.96(18) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.78(19) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 120.08(18) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
N1A C14 C19 119.5(6) . . ?
C19 C14 C15 123.1(12) . . ?
N1A C14 P1 121.5(6) . . ?
C19 C14 P1 118.83(13) . . ?
C15 C14 P1 118.0(12) . . ?
N1A C16 C17 119.8(5) . . ?
C17 C16 C15 124.5(10) . . ?
N1A C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.44(19) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 119.64(19) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C14 119.69(18) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
Cl2 C20 Cl3 112.79(13) . . ?
Cl2 C20 H20A 109.0 . . ?
Cl3 C20 H20A 109.0 . . ?
Cl2 C20 H20B 109.0 . . ?
Cl3 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?

_refine_diff_density_max         0.593
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.083

