# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 
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data_16212a_Complex-2-H
_database_code_depnum_ccdc_archive 'CCDC 1523223'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            16212_Complex-2-H
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C39 H61 Ga N4 P3 Rh), C6 H6'
_chemical_formula_sum            'C42 H64 Ga N4 P3 Rh'
_chemical_formula_weight         890.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.300(2)
_cell_length_b                   27.928(5)
_cell_length_c                   12.784(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.028(2)
_cell_angle_gamma                90
_cell_volume                     4220.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8831
_cell_measurement_theta_min      2.208
_cell_measurement_theta_max      23.0575

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1860
_exptl_transmission_factor_min   0.6725
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.191
_exptl_absorpt_coefficient_mu    1.177
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'normal-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48954
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.458
_diffrn_reflns_theta_max         27.228
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18804
_reflns_number_gt                16031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.999

_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       'APEXII, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLe-2014 (Sheldrick, 2014)'
_computing_publication_material  ?
_refine_special_details          
'The reflections at 0 2 0 were most likely affected by the beamstop. As a result, these reflections were omitted from the final refinement.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0098P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6574 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         18804
_refine_ls_number_parameters     970
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.985
_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 0.52844(3) 0.60560(2) 0.52119(3) 0.01779(10) Uani 1 1 d . . . . .
Rh2 Rh 0.87882(3) 0.33700(2) 0.10667(3) 0.01564(10) Uani 1 1 d . . . . .
Ga1 Ga 0.32151(5) 0.61959(2) 0.47389(5) 0.01654(14) Uani 1 1 d . . . . .
Ga2 Ga 0.68260(5) 0.34928(2) 0.10898(5) 0.01513(14) Uani 1 1 d . . . . .
P1 P 0.53707(12) 0.67262(5) 0.42045(12) 0.0195(3) Uani 1 1 d . . . . .
P2 P 0.51817(13) 0.62916(5) 0.69570(12) 0.0213(3) Uani 1 1 d . . . . .
P3 P 0.46817(12) 0.52690(5) 0.49703(12) 0.0186(3) Uani 1 1 d . . . . .
P4 P 0.83296(12) 0.25912(5) 0.05794(12) 0.0189(3) Uani 1 1 d . . . . .
P5 P 0.82706(12) 0.38303(5) -0.05102(11) 0.0177(3) Uani 1 1 d . . . . .
P6 P 0.91965(12) 0.39160(5) 0.24700(11) 0.0169(3) Uani 1 1 d . . . . .
N1 N 0.3075(4) 0.68086(16) 0.4000(4) 0.0194(11) Uani 1 1 d . . . . .
N2 N 0.2920(3) 0.61785(16) 0.6146(3) 0.0198(10) Uani 1 1 d . . . . .
N3 N 0.2695(4) 0.56290(16) 0.3869(3) 0.0186(10) Uani 1 1 d . . . . .
N4 N 0.1316(3) 0.62998(15) 0.4254(3) 0.0174(10) Uani 1 1 d . . . . .
N5 N 0.6181(4) 0.28645(15) 0.0646(3) 0.0184(10) Uani 1 1 d . . . . .
N6 N 0.6346(4) 0.40164(15) 0.0063(4) 0.0162(10) Uani 1 1 d . . . . .
N7 N 0.7101(4) 0.36961(15) 0.2592(3) 0.0180(10) Uani 1 1 d . . . . .
N8 N 0.5039(3) 0.36047(15) 0.1191(3) 0.0162(10) Uani 1 1 d . . . . .
C1 C 0.1184(5) 0.68130(19) 0.4157(5) 0.0194(13) Uani 1 1 d . . . . .
C2 C 0.0223(5) 0.7047(2) 0.4222(5) 0.0285(14) Uani 1 1 d . . . . .
H2 H -0.0377 0.6868 0.4368 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0113(5) 0.7539(2) 0.4079(5) 0.0357(17) Uani 1 1 d . . . . .
H3 H -0.0558 0.7698 0.4116 0.043 Uiso 1 1 calc R U . . .
C4 C 0.0997(5) 0.7792(2) 0.3881(5) 0.0321(15) Uani 1 1 d . . . . .
H4 H 0.0931 0.8128 0.3774 0.038 Uiso 1 1 calc R U . . .
C5 C 0.1980(5) 0.7563(2) 0.3835(5) 0.0270(14) Uani 1 1 d . . . . .
H5 H 0.2576 0.7746 0.3696 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2117(4) 0.70686(19) 0.3988(4) 0.0183(12) Uani 1 1 d . . . . .
C7 C 0.4048(4) 0.7080(2) 0.3883(5) 0.0222(13) Uani 1 1 d . . . . .
H7A H 0.4160 0.7362 0.4370 0.027 Uiso 1 1 calc R U . . .
H7B H 0.3885 0.7198 0.3126 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5509(5) 0.6617(2) 0.2810(4) 0.0258(14) Uani 1 1 d . . . . .
H8 H 0.5461 0.6935 0.2443 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4523(5) 0.6314(2) 0.2144(4) 0.0348(16) Uani 1 1 d . . . . .
H9A H 0.4501 0.6329 0.1373 0.052 Uiso 1 1 calc R U . . .
H9B H 0.3811 0.6438 0.2240 0.052 Uiso 1 1 calc R U . . .
H9C H 0.4625 0.5981 0.2393 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6629(5) 0.6389(2) 0.2780(5) 0.0379(17) Uani 1 1 d . . . . .
H10A H 0.6602 0.6309 0.2027 0.057 Uiso 1 1 calc R U . . .
H10B H 0.6755 0.6096 0.3222 0.057 Uiso 1 1 calc R U . . .
H10C H 0.7248 0.6614 0.3073 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6421(5) 0.7209(2) 0.4734(5) 0.0241(14) Uani 1 1 d . . . . .
H11 H 0.6164 0.7373 0.5320 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6485(5) 0.7601(2) 0.3908(5) 0.0393(17) Uani 1 1 d . . . . .
H12A H 0.6958 0.7865 0.4285 0.059 Uiso 1 1 calc R U . . .
H12B H 0.5722 0.7720 0.3556 0.059 Uiso 1 1 calc R U . . .
H12C H 0.6814 0.7467 0.3355 0.059 Uiso 1 1 calc R U . . .
C13 C 0.7589(5) 0.7002(2) 0.5291(5) 0.0376(17) Uani 1 1 d . . . . .
H13A H 0.8080 0.7257 0.5689 0.056 Uiso 1 1 calc R U . . .
H13B H 0.7920 0.6868 0.4741 0.056 Uiso 1 1 calc R U . . .
H13C H 0.7516 0.6750 0.5801 0.056 Uiso 1 1 calc R U . . .
C14 C 0.0972(4) 0.6096(2) 0.5162(4) 0.0206(12) Uani 1 1 d . . . . .
C15 C -0.0124(5) 0.59622(19) 0.5098(5) 0.0255(14) Uani 1 1 d . . . . .
H15 H -0.0683 0.5973 0.4416 0.031 Uiso 1 1 calc R U . . .
C16 C -0.0422(5) 0.5813(2) 0.6017(6) 0.0359(17) Uani 1 1 d . . . . .
H16 H -0.1180 0.5725 0.5972 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0398(6) 0.5794(2) 0.6989(6) 0.0353(17) Uani 1 1 d . . . . .
H17 H 0.0195 0.5702 0.7625 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1511(5) 0.59048(19) 0.7068(5) 0.0283(15) Uani 1 1 d . . . . .
H18 H 0.2064 0.5878 0.7751 0.034 Uiso 1 1 calc R U . . .
C19 C 0.1837(4) 0.60571(19) 0.6155(4) 0.0209(12) Uani 1 1 d . . . . .
C20 C 0.3809(4) 0.6119(2) 0.7157(4) 0.0239(13) Uani 1 1 d . . . . .
H20A H 0.3837 0.5781 0.7395 0.029 Uiso 1 1 calc R U . . .
H20B H 0.3644 0.6321 0.7732 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5290(5) 0.69074(19) 0.7518(5) 0.0245(14) Uani 1 1 d . . . . .
H21 H 0.5106 0.6886 0.8231 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4397(5) 0.7230(2) 0.6790(5) 0.0297(15) Uani 1 1 d . . . . .
H22A H 0.4381 0.7537 0.7155 0.045 Uiso 1 1 calc R U . . .
H22B H 0.3655 0.7076 0.6646 0.045 Uiso 1 1 calc R U . . .
H22C H 0.4582 0.7284 0.6101 0.045 Uiso 1 1 calc R U . . .
C23 C 0.6464(5) 0.7132(2) 0.7752(5) 0.0314(15) Uani 1 1 d . . . . .
H23A H 0.6453 0.7450 0.8070 0.047 Uiso 1 1 calc R U . . .
H23B H 0.6682 0.7160 0.7073 0.047 Uiso 1 1 calc R U . . .
H23C H 0.7012 0.6929 0.8265 0.047 Uiso 1 1 calc R U . . .
C24 C 0.6178(5) 0.5941(2) 0.8041(5) 0.0317(15) Uani 1 1 d . . . . .
H24 H 0.5892 0.5604 0.7941 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6210(5) 0.6074(2) 0.9225(4) 0.0424(17) Uani 1 1 d . . . . .
H25A H 0.6649 0.5834 0.9725 0.064 Uiso 1 1 calc R U . . .
H25B H 0.5437 0.6085 0.9296 0.064 Uiso 1 1 calc R U . . .
H25C H 0.6565 0.6389 0.9404 0.064 Uiso 1 1 calc R U . . .
C26 C 0.7363(5) 0.5922(2) 0.7887(6) 0.049(2) Uani 1 1 d . . . . .
H26A H 0.7846 0.5716 0.8448 0.073 Uiso 1 1 calc R U . . .
H26B H 0.7682 0.6246 0.7948 0.073 Uiso 1 1 calc R U . . .
H26C H 0.7324 0.5791 0.7166 0.073 Uiso 1 1 calc R U . . .
C27 C 0.0949(4) 0.6045(2) 0.3219(4) 0.0206(12) Uani 1 1 d . . . . .
C28 C -0.0045(4) 0.6143(2) 0.2438(4) 0.0272(14) Uani 1 1 d . . . . .
H28 H -0.0539 0.6383 0.2567 0.033 Uiso 1 1 calc R U . . .
C29 C -0.0330(5) 0.5892(2) 0.1461(5) 0.0334(16) Uani 1 1 d . . . . .
H29 H -0.1024 0.5955 0.0928 0.040 Uiso 1 1 calc R U . . .
C30 C 0.0404(5) 0.5551(2) 0.1275(5) 0.0287(14) Uani 1 1 d . . . . .
H30 H 0.0214 0.5380 0.0607 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1412(5) 0.5455(2) 0.2044(5) 0.0261(14) Uani 1 1 d . . . . .
H31 H 0.1910 0.5221 0.1893 0.031 Uiso 1 1 calc R U . . .
C32 C 0.1715(5) 0.5695(2) 0.3046(4) 0.0206(13) Uani 1 1 d . . . . .
C33 C 0.3509(4) 0.52861(19) 0.3702(4) 0.0201(13) Uani 1 1 d . . . . .
H33A H 0.3793 0.5384 0.3081 0.024 Uiso 1 1 calc R U . . .
H33B H 0.3157 0.4966 0.3544 0.024 Uiso 1 1 calc R U . . .
C34 C 0.4043(5) 0.4916(2) 0.5888(4) 0.0214(13) Uani 1 1 d . . . . .
H34 H 0.3577 0.5144 0.6187 0.026 Uiso 1 1 calc R U . . .
C35 C 0.3256(5) 0.4515(2) 0.5327(5) 0.0308(15) Uani 1 1 d . . . . .
H35A H 0.3037 0.4322 0.5875 0.046 Uiso 1 1 calc R U . . .
H35B H 0.3647 0.4312 0.4920 0.046 Uiso 1 1 calc R U . . .
H35C H 0.2579 0.4654 0.4825 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4948(5) 0.4716(2) 0.6855(5) 0.0330(16) Uani 1 1 d . . . . .
H36A H 0.4603 0.4626 0.7432 0.049 Uiso 1 1 calc R U . . .
H36B H 0.5530 0.4960 0.7130 0.049 Uiso 1 1 calc R U . . .
H36C H 0.5294 0.4433 0.6626 0.049 Uiso 1 1 calc R U . . .
C37 C 0.5717(5) 0.4841(2) 0.4681(5) 0.0246(14) Uani 1 1 d . . . . .
H37 H 0.5535 0.4517 0.4921 0.030 Uiso 1 1 calc R U . . .
C38 C 0.5656(6) 0.4806(2) 0.3487(5) 0.0404(18) Uani 1 1 d . . . . .
H38A H 0.6232 0.4581 0.3391 0.061 Uiso 1 1 calc R U . . .
H38B H 0.5791 0.5122 0.3215 0.061 Uiso 1 1 calc R U . . .
H38C H 0.4905 0.4691 0.3081 0.061 Uiso 1 1 calc R U . . .
C39 C 0.6915(5) 0.4965(2) 0.5348(6) 0.0417(18) Uani 1 1 d . . . . .
H39A H 0.7433 0.4709 0.5269 0.062 Uiso 1 1 calc R U . . .
H39B H 0.6934 0.4997 0.6116 0.062 Uiso 1 1 calc R U . . .
H39C H 0.7148 0.5267 0.5087 0.062 Uiso 1 1 calc R U . . .
C40 C 0.4380(4) 0.32322(19) 0.0496(4) 0.0174(12) Uani 1 1 d . . . . .
C41 C 0.3225(4) 0.3249(2) 0.0086(4) 0.0228(13) Uani 1 1 d . . . . .
H41 H 0.2818 0.3520 0.0225 0.027 Uiso 1 1 calc R U . . .
C42 C 0.2652(5) 0.2872(2) -0.0532(5) 0.0280(15) Uani 1 1 d . . . . .
H42 H 0.1853 0.2886 -0.0822 0.034 Uiso 1 1 calc R U . . .
C43 C 0.3236(5) 0.2478(2) -0.0725(5) 0.0274(15) Uani 1 1 d . . . . .
H43 H 0.2839 0.2215 -0.1127 0.033 Uiso 1 1 calc R U . . .
C44 C 0.4405(5) 0.2463(2) -0.0337(4) 0.0217(13) Uani 1 1 d . . . . .
H44 H 0.4798 0.2190 -0.0488 0.026 Uiso 1 1 calc R U . . .
C45 C 0.5024(5) 0.28412(19) 0.0274(4) 0.0164(12) Uani 1 1 d . . . . .
C46 C 0.6789(4) 0.2483(2) 0.0288(5) 0.0229(14) Uani 1 1 d . . . . .
H46A H 0.6469 0.2440 -0.0507 0.027 Uiso 1 1 calc R U . . .
H46B H 0.6668 0.2182 0.0647 0.027 Uiso 1 1 calc R U . . .
C47 C 0.8883(5) 0.2134(2) 0.1647(5) 0.0288(14) Uani 1 1 d . . . . .
H47 H 0.8541 0.1820 0.1351 0.035 Uiso 1 1 calc R U . . .
C48 C 0.8512(6) 0.2236(2) 0.2673(5) 0.0431(18) Uani 1 1 d . . . . .
H48A H 0.8623 0.1948 0.3130 0.065 Uiso 1 1 calc R U . . .
H48B H 0.7710 0.2325 0.2466 0.065 Uiso 1 1 calc R U . . .
H48C H 0.8964 0.2499 0.3079 0.065 Uiso 1 1 calc R U . . .
C49 C 1.0160(5) 0.2075(2) 0.1929(5) 0.0419(18) Uani 1 1 d . . . . .
H49A H 1.0409 0.1849 0.2535 0.063 Uiso 1 1 calc R U . . .
H49B H 1.0525 0.2385 0.2140 0.063 Uiso 1 1 calc R U . . .
H49C H 1.0371 0.1952 0.1294 0.063 Uiso 1 1 calc R U . . .
C50 C 0.8605(5) 0.2331(2) -0.0661(4) 0.0228(13) Uani 1 1 d . . . . .
H50 H 0.8040 0.2483 -0.1289 0.027 Uiso 1 1 calc R U . . .
C51 C 0.8396(5) 0.1791(2) -0.0800(5) 0.0381(17) Uani 1 1 d . . . . .
H51A H 0.8355 0.1699 -0.1550 0.057 Uiso 1 1 calc R U . . .
H51B H 0.7681 0.1711 -0.0643 0.057 Uiso 1 1 calc R U . . .
H51C H 0.9017 0.1618 -0.0296 0.057 Uiso 1 1 calc R U . . .
C52 C 0.9760(5) 0.2462(2) -0.0800(5) 0.0322(16) Uani 1 1 d . . . . .
H52A H 0.9778 0.2387 -0.1544 0.048 Uiso 1 1 calc R U . . .
H52B H 1.0348 0.2277 -0.0283 0.048 Uiso 1 1 calc R U . . .
H52C H 0.9897 0.2805 -0.0662 0.048 Uiso 1 1 calc R U . . .
C53 C 0.4775(4) 0.40951(19) 0.0805(4) 0.0159(12) Uani 1 1 d . . . . .
C54 C 0.3905(5) 0.4358(2) 0.1006(4) 0.0236(13) Uani 1 1 d . . . . .
H54 H 0.3453 0.4218 0.1419 0.028 Uiso 1 1 calc R U . . .
C55 C 0.3675(5) 0.4820(2) 0.0622(5) 0.0264(14) Uani 1 1 d . . . . .
H55 H 0.3069 0.4996 0.0760 0.032 Uiso 1 1 calc R U . . .
C56 C 0.4350(5) 0.5021(2) 0.0029(5) 0.0276(14) Uani 1 1 d . . . . .
H56 H 0.4200 0.5338 -0.0244 0.033 Uiso 1 1 calc R U . . .
C57 C 0.5236(5) 0.47663(19) -0.0168(5) 0.0214(13) Uani 1 1 d . . . . .
H57 H 0.5700 0.4915 -0.0557 0.026 Uiso 1 1 calc R U . . .
C58 C 0.5469(4) 0.42909(19) 0.0194(4) 0.0170(12) Uani 1 1 d . . . . .
C59 C 0.7099(4) 0.42360(19) -0.0507(4) 0.0202(13) Uani 1 1 d . . . . .
H59A H 0.7403 0.4540 -0.0144 0.024 Uiso 1 1 calc R U . . .
H59B H 0.6669 0.4310 -0.1266 0.024 Uiso 1 1 calc R U . . .
C60 C 0.7770(5) 0.3535(2) -0.1853(4) 0.0232(13) Uani 1 1 d . . . . .
H60 H 0.8278 0.3256 -0.1852 0.028 Uiso 1 1 calc R U . . .
C61 C 0.6574(4) 0.3338(2) -0.1980(4) 0.0276(14) Uani 1 1 d . . . . .
H61A H 0.6366 0.3122 -0.2608 0.041 Uiso 1 1 calc R U . . .
H61B H 0.6035 0.3604 -0.2094 0.041 Uiso 1 1 calc R U . . .
H61C H 0.6558 0.3163 -0.1321 0.041 Uiso 1 1 calc R U . . .
C62 C 0.7757(5) 0.3842(2) -0.2848(4) 0.0289(15) Uani 1 1 d . . . . .
H62A H 0.7388 0.3664 -0.3513 0.043 Uiso 1 1 calc R U . . .
H62B H 0.8536 0.3918 -0.2845 0.043 Uiso 1 1 calc R U . . .
H62C H 0.7340 0.4139 -0.2825 0.043 Uiso 1 1 calc R U . . .
C63 C 0.9448(5) 0.4242(2) -0.0542(5) 0.0251(14) Uani 1 1 d . . . . .
H63 H 0.9700 0.4379 0.0209 0.030 Uiso 1 1 calc R U . . .
C64 C 0.9215(5) 0.4679(2) -0.1292(5) 0.0367(17) Uani 1 1 d . . . . .
H64A H 0.9831 0.4911 -0.1047 0.055 Uiso 1 1 calc R U . . .
H64B H 0.8499 0.4827 -0.1270 0.055 Uiso 1 1 calc R U . . .
H64C H 0.9165 0.4579 -0.2038 0.055 Uiso 1 1 calc R U . . .
C65 C 1.0455(5) 0.3958(2) -0.0660(5) 0.0377(17) Uani 1 1 d . . . . .
H65A H 1.1116 0.4168 -0.0535 0.057 Uiso 1 1 calc R U . . .
H65B H 1.0285 0.3823 -0.1395 0.057 Uiso 1 1 calc R U . . .
H65C H 1.0615 0.3697 -0.0125 0.057 Uiso 1 1 calc R U . . .
C66 C 0.5142(4) 0.35412(18) 0.2348(4) 0.0157(12) Uani 1 1 d . . . . .
C67 C 0.4246(4) 0.34291(19) 0.2749(4) 0.0199(12) Uani 1 1 d . . . . .
H67 H 0.3518 0.3383 0.2257 0.024 Uiso 1 1 calc R U . . .
C68 C 0.4383(4) 0.3382(2) 0.3857(4) 0.0227(12) Uani 1 1 d . . . . .
H68 H 0.3756 0.3310 0.4127 0.027 Uiso 1 1 calc R U . . .
C69 C 0.5447(4) 0.34400(19) 0.4560(4) 0.0223(12) Uani 1 1 d . . . . .
H69 H 0.5550 0.3409 0.5321 0.027 Uiso 1 1 calc R U . . .
C70 C 0.6370(4) 0.35426(19) 0.4175(4) 0.0219(13) Uani 1 1 d . . . . .
H70 H 0.7097 0.3578 0.4675 0.026 Uiso 1 1 calc R U . . .
C71 C 0.6244(4) 0.35947(18) 0.3058(4) 0.0157(12) Uani 1 1 d . . . . .
C72 C 0.8236(4) 0.3771(2) 0.3309(4) 0.0203(13) Uani 1 1 d . . . . .
H72A H 0.8500 0.3478 0.3740 0.024 Uiso 1 1 calc R U . . .
H72B H 0.8229 0.4037 0.3818 0.024 Uiso 1 1 calc R U . . .
C73 C 0.9132(4) 0.45845(18) 0.2411(4) 0.0193(12) Uani 1 1 d . . . . .
H73 H 0.9502 0.4686 0.1842 0.023 Uiso 1 1 calc R U . . .
C74 C 0.7918(5) 0.4771(2) 0.2054(5) 0.0294(15) Uani 1 1 d . . . . .
H74A H 0.7920 0.5109 0.1853 0.044 Uiso 1 1 calc R U . . .
H74B H 0.7572 0.4736 0.2655 0.044 Uiso 1 1 calc R U . . .
H74C H 0.7483 0.4586 0.1426 0.044 Uiso 1 1 calc R U . . .
C75 C 0.9751(5) 0.4842(2) 0.3460(5) 0.0309(15) Uani 1 1 d . . . . .
H75A H 0.9623 0.5188 0.3368 0.046 Uiso 1 1 calc R U . . .
H75B H 1.0563 0.4775 0.3628 0.046 Uiso 1 1 calc R U . . .
H75C H 0.9464 0.4728 0.4059 0.046 Uiso 1 1 calc R U . . .
C76 C 1.0662(4) 0.3831(2) 0.3342(4) 0.0201(13) Uani 1 1 d . . . . .
H76 H 1.0779 0.4048 0.3987 0.024 Uiso 1 1 calc R U . . .
C77 C 1.0957(5) 0.3322(2) 0.3755(5) 0.0329(15) Uani 1 1 d . . . . .
H77A H 1.1706 0.3319 0.4283 0.049 Uiso 1 1 calc R U . . .
H77B H 1.0964 0.3112 0.3142 0.049 Uiso 1 1 calc R U . . .
H77C H 1.0392 0.3206 0.4106 0.049 Uiso 1 1 calc R U . . .
C78 C 1.1466(5) 0.3988(2) 0.2685(5) 0.0319(15) Uani 1 1 d . . . . .
H78A H 1.2249 0.3960 0.3137 0.048 Uiso 1 1 calc R U . . .
H78B H 1.1307 0.4321 0.2453 0.048 Uiso 1 1 calc R U . . .
H78C H 1.1356 0.3782 0.2043 0.048 Uiso 1 1 calc R U . . .
H0 H 0.532(4) 0.5850(17) 0.413(4) 0.026(15) Uiso 1 1 d . . . . .
H1 H 0.909(4) 0.3113(17) 0.208(4) 0.018(13) Uiso 1 1 d . . . . .
C79 C 0.123(2) 0.3745(7) 0.6545(18) 0.030(2) Uani 0.55(4) 1 d D U P A 1
H79 H 0.0950 0.3458 0.6171 0.036 Uiso 0.55(4) 1 calc R U P A 1
C80 C 0.065(2) 0.4175(12) 0.626(3) 0.032(4) Uani 0.55(4) 1 d D U P A 1
H80 H -0.0043 0.4180 0.5707 0.039 Uiso 0.55(4) 1 calc R U P A 1
C81 C 0.108(3) 0.4593(9) 0.678(3) 0.034(4) Uani 0.55(4) 1 d D U P A 1
H81 H 0.0701 0.4887 0.6566 0.040 Uiso 0.55(4) 1 calc R U P A 1
C82 C 0.207(3) 0.4583(8) 0.761(3) 0.030(2) Uani 0.55(4) 1 d D U P A 1
H82 H 0.2364 0.4872 0.7965 0.036 Uiso 0.55(4) 1 calc R U P A 1
C83 C 0.263(2) 0.4156(10) 0.793(2) 0.030(2) Uani 0.55(4) 1 d D U P A 1
H83 H 0.3281 0.4150 0.8533 0.036 Uiso 0.55(4) 1 calc R U P A 1
C84 C 0.224(3) 0.3742(8) 0.739(3) 0.030(3) Uani 0.55(4) 1 d D U P A 1
H84 H 0.2655 0.3453 0.7577 0.036 Uiso 0.55(4) 1 calc R U P A 1
C79' C 0.158(3) 0.3680(8) 0.675(2) 0.030(2) Uani 0.45(4) 1 d D U P A 2
H79' H 0.1508 0.3359 0.6496 0.036 Uiso 0.45(4) 1 calc R U P A 2
C80' C 0.077(3) 0.4017(14) 0.626(3) 0.032(4) Uani 0.45(4) 1 d D U P A 2
H80' H 0.0152 0.3931 0.5662 0.039 Uiso 0.45(4) 1 calc R U P A 2
C81' C 0.089(3) 0.4476(12) 0.665(4) 0.034(4) Uani 0.45(4) 1 d D U P A 2
H81' H 0.0320 0.4706 0.6348 0.040 Uiso 0.45(4) 1 calc R U P A 2
C82' C 0.180(3) 0.4605(9) 0.747(3) 0.038(6) Uani 0.45(4) 1 d D U P A 2
H82' H 0.1867 0.4927 0.7725 0.045 Uiso 0.45(4) 1 calc R U P A 2
C83' C 0.264(2) 0.4280(9) 0.795(2) 0.025(4) Uani 0.45(4) 1 d D U P A 2
H83' H 0.3295 0.4378 0.8499 0.030 Uiso 0.45(4) 1 calc R U P A 2
C84' C 0.250(4) 0.3810(10) 0.761(4) 0.030(3) Uani 0.45(4) 1 d D U P A 2
H84' H 0.3033 0.3574 0.7958 0.036 Uiso 0.45(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.2911(16) . ?
Rh1 P3 2.3127(15) . ?
Rh1 P2 2.3625(16) . ?
Rh1 Ga1 2.4793(8) . ?
Rh2 P4 2.2900(16) . ?
Rh2 P6 2.3017(15) . ?
Rh2 P5 2.3266(15) . ?
Rh2 Ga2 2.4459(8) . ?
Ga1 N2 1.932(4) . ?
Ga1 N1 1.939(4) . ?
Ga1 N3 1.939(4) . ?
Ga1 N4 2.263(4) . ?
Ga2 N7 1.941(4) . ?
Ga2 N5 1.945(4) . ?
Ga2 N6 1.945(4) . ?
Ga2 N8 2.259(4) . ?
P1 C7 1.850(5) . ?
P1 C11 1.860(6) . ?
P1 C8 1.862(6) . ?
P2 C20 1.841(5) . ?
P2 C21 1.854(5) . ?
P2 C24 1.855(6) . ?
P3 C33 1.849(5) . ?
P3 C37 1.856(6) . ?
P3 C34 1.863(5) . ?
P4 C46 1.852(5) . ?
P4 C47 1.857(6) . ?
P4 C50 1.859(5) . ?
P5 C59 1.834(5) . ?
P5 C60 1.849(5) . ?
P5 C63 1.859(6) . ?
P6 C72 1.846(5) . ?
P6 C76 1.855(5) . ?
P6 C73 1.869(5) . ?
N1 C6 1.380(6) . ?
N1 C7 1.458(6) . ?
N2 C19 1.377(6) . ?
N2 C20 1.453(6) . ?
N3 C32 1.376(7) . ?
N3 C33 1.443(6) . ?
N4 C1 1.444(7) . ?
N4 C14 1.458(6) . ?
N4 C27 1.459(7) . ?
N5 C45 1.372(6) . ?
N5 C46 1.446(6) . ?
N6 C58 1.371(6) . ?
N6 C59 1.462(6) . ?
N7 C71 1.376(6) . ?
N7 C72 1.457(6) . ?
N8 C40 1.459(6) . ?
N8 C66 1.461(6) . ?
N8 C53 1.461(6) . ?
C1 C2 1.373(7) . ?
C1 C6 1.418(7) . ?
C2 C3 1.389(8) . ?
C3 C4 1.378(8) . ?
C4 C5 1.382(7) . ?
C5 C6 1.399(7) . ?
C8 C10 1.527(8) . ?
C8 C9 1.531(8) . ?
C11 C13 1.529(7) . ?
C11 C12 1.539(8) . ?
C14 C15 1.379(7) . ?
C14 C19 1.418(7) . ?
C15 C16 1.388(8) . ?
C16 C17 1.368(9) . ?
C17 C18 1.381(8) . ?
C18 C19 1.401(7) . ?
C21 C22 1.522(8) . ?
C21 C23 1.526(7) . ?
C24 C26 1.525(8) . ?
C24 C25 1.549(8) . ?
C27 C28 1.375(7) . ?
C27 C32 1.418(7) . ?
C28 C29 1.389(8) . ?
C29 C30 1.378(8) . ?
C30 C31 1.380(8) . ?
C31 C32 1.402(7) . ?
C34 C36 1.524(7) . ?
C34 C35 1.524(7) . ?
C37 C38 1.511(8) . ?
C37 C39 1.524(8) . ?
C40 C41 1.373(7) . ?
C40 C45 1.423(7) . ?
C41 C42 1.386(7) . ?
C42 C43 1.374(8) . ?
C43 C44 1.385(7) . ?
C44 C45 1.406(7) . ?
C47 C49 1.520(8) . ?
C47 C48 1.529(8) . ?
C50 C52 1.524(7) . ?
C50 C51 1.530(7) . ?
C53 C54 1.379(7) . ?
C53 C58 1.416(7) . ?
C54 C55 1.383(7) . ?
C55 C56 1.386(7) . ?
C56 C57 1.383(7) . ?
C57 C58 1.409(7) . ?
C60 C62 1.530(7) . ?
C60 C61 1.536(7) . ?
C63 C65 1.513(8) . ?
C63 C64 1.529(8) . ?
C66 C67 1.374(6) . ?
C66 C71 1.415(7) . ?
C67 C68 1.386(7) . ?
C68 C69 1.377(7) . ?
C69 C70 1.386(7) . ?
C70 C71 1.401(7) . ?
C73 C75 1.527(7) . ?
C73 C74 1.528(7) . ?
C76 C77 1.526(7) . ?
C76 C78 1.528(7) . ?
C79 C80 1.393(14) . ?
C79 C84 1.397(14) . ?
C80 C81 1.372(15) . ?
C81 C82 1.368(16) . ?
C82 C83 1.382(16) . ?
C83 C84 1.364(15) . ?
C79' C84' 1.386(17) . ?
C79' C80' 1.387(17) . ?
C80' C81' 1.369(18) . ?
C81' C82' 1.358(18) . ?
C82' C83' 1.383(17) . ?
C83' C84' 1.381(17) . ?

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
P1 Rh1 P3 139.84(6) . . ?
P1 Rh1 P2 109.04(6) . . ?
P3 Rh1 P2 106.98(5) . . ?
P1 Rh1 Ga1 86.43(4) . . ?
P3 Rh1 Ga1 81.24(4) . . ?
P2 Rh1 Ga1 82.38(4) . . ?
P4 Rh2 P6 145.65(5) . . ?
P4 Rh2 P5 107.53(5) . . ?
P6 Rh2 P5 104.95(5) . . ?
P4 Rh2 Ga2 88.09(4) . . ?
P6 Rh2 Ga2 84.34(4) . . ?
P5 Rh2 Ga2 84.16(4) . . ?
N2 Ga1 N1 117.49(19) . . ?
N2 Ga1 N3 113.37(18) . . ?
N1 Ga1 N3 118.06(18) . . ?
N2 Ga1 N4 79.25(17) . . ?
N1 Ga1 N4 78.89(17) . . ?
N3 Ga1 N4 78.20(17) . . ?
N2 Ga1 Rh1 102.31(13) . . ?
N1 Ga1 Rh1 101.83(13) . . ?
N3 Ga1 Rh1 99.50(14) . . ?
N4 Ga1 Rh1 177.62(11) . . ?
N7 Ga2 N5 119.90(18) . . ?
N7 Ga2 N6 112.68(18) . . ?
N5 Ga2 N6 117.26(18) . . ?
N7 Ga2 N8 79.02(16) . . ?
N5 Ga2 N8 79.44(16) . . ?
N6 Ga2 N8 79.39(16) . . ?
N7 Ga2 Rh2 98.62(13) . . ?
N5 Ga2 Rh2 101.20(13) . . ?
N6 Ga2 Rh2 102.34(12) . . ?
N8 Ga2 Rh2 177.51(11) . . ?
C7 P1 C11 100.0(3) . . ?
C7 P1 C8 100.5(3) . . ?
C11 P1 C8 103.3(3) . . ?
C7 P1 Rh1 112.74(18) . . ?
C11 P1 Rh1 121.49(19) . . ?
C8 P1 Rh1 115.78(19) . . ?
C20 P2 C21 99.2(3) . . ?
C20 P2 C24 101.5(3) . . ?
C21 P2 C24 103.8(3) . . ?
C20 P2 Rh1 110.40(17) . . ?
C21 P2 Rh1 127.34(19) . . ?
C24 P2 Rh1 111.2(2) . . ?
C33 P3 C37 104.7(3) . . ?
C33 P3 C34 101.7(3) . . ?
C37 P3 C34 102.5(3) . . ?
C33 P3 Rh1 103.67(18) . . ?
C37 P3 Rh1 115.22(19) . . ?
C34 P3 Rh1 126.42(19) . . ?
C46 P4 C47 100.6(3) . . ?
C46 P4 C50 100.5(2) . . ?
C47 P4 C50 104.0(3) . . ?
C46 P4 Rh2 111.76(18) . . ?
C47 P4 Rh2 116.2(2) . . ?
C50 P4 Rh2 120.98(19) . . ?
C59 P5 C60 102.5(3) . . ?
C59 P5 C63 103.6(3) . . ?
C60 P5 C63 108.5(3) . . ?
C59 P5 Rh2 111.52(18) . . ?
C60 P5 Rh2 119.95(19) . . ?
C63 P5 Rh2 109.42(19) . . ?
C72 P6 C76 107.1(2) . . ?
C72 P6 C73 102.4(2) . . ?
C76 P6 C73 100.1(2) . . ?
C72 P6 Rh2 105.71(17) . . ?
C76 P6 Rh2 110.52(18) . . ?
C73 P6 Rh2 129.23(18) . . ?
C6 N1 C7 116.6(4) . . ?
C6 N1 Ga1 115.5(4) . . ?
C7 N1 Ga1 122.9(3) . . ?
C19 N2 C20 117.2(4) . . ?
C19 N2 Ga1 116.4(3) . . ?
C20 N2 Ga1 122.8(3) . . ?
C32 N3 C33 118.2(4) . . ?
C32 N3 Ga1 114.2(4) . . ?
C33 N3 Ga1 119.6(3) . . ?
C1 N4 C14 113.9(4) . . ?
C1 N4 C27 114.0(4) . . ?
C14 N4 C27 116.5(4) . . ?
C1 N4 Ga1 103.5(3) . . ?
C14 N4 Ga1 103.7(3) . . ?
C27 N4 Ga1 102.9(3) . . ?
C45 N5 C46 115.7(4) . . ?
C45 N5 Ga2 116.4(3) . . ?
C46 N5 Ga2 123.5(3) . . ?
C58 N6 C59 117.0(4) . . ?
C58 N6 Ga2 116.1(3) . . ?
C59 N6 Ga2 122.4(3) . . ?
C71 N7 C72 118.2(4) . . ?
C71 N7 Ga2 115.0(3) . . ?
C72 N7 Ga2 122.6(3) . . ?
C40 N8 C66 114.1(4) . . ?
C40 N8 C53 115.4(4) . . ?
C66 N8 C53 113.9(4) . . ?
C40 N8 Ga2 104.6(3) . . ?
C66 N8 Ga2 103.1(3) . . ?
C53 N8 Ga2 103.8(3) . . ?
C2 C1 C6 121.1(5) . . ?
C2 C1 N4 123.0(5) . . ?
C6 C1 N4 115.8(5) . . ?
C1 C2 C3 121.1(6) . . ?
C4 C3 C2 118.5(6) . . ?
C3 C4 C5 121.0(6) . . ?
C4 C5 C6 121.5(6) . . ?
N1 C6 C5 126.2(5) . . ?
N1 C6 C1 117.2(5) . . ?
C5 C6 C1 116.5(5) . . ?
N1 C7 P1 113.4(4) . . ?
C10 C8 C9 109.7(5) . . ?
C10 C8 P1 114.4(4) . . ?
C9 C8 P1 110.8(4) . . ?
C13 C11 C12 111.6(5) . . ?
C13 C11 P1 111.5(4) . . ?
C12 C11 P1 115.3(4) . . ?
C15 C14 C19 120.9(5) . . ?
C15 C14 N4 123.6(5) . . ?
C19 C14 N4 115.6(4) . . ?
C14 C15 C16 120.8(6) . . ?
C17 C16 C15 118.7(6) . . ?
C16 C17 C18 121.7(6) . . ?
C17 C18 C19 120.9(6) . . ?
N2 C19 C18 125.5(5) . . ?
N2 C19 C14 117.6(5) . . ?
C18 C19 C14 116.9(5) . . ?
N2 C20 P2 109.9(3) . . ?
C22 C21 C23 111.2(5) . . ?
C22 C21 P2 110.5(4) . . ?
C23 C21 P2 114.8(4) . . ?
C26 C24 C25 111.5(5) . . ?
C26 C24 P2 112.3(4) . . ?
C25 C24 P2 115.9(4) . . ?
C28 C27 C32 121.2(5) . . ?
C28 C27 N4 123.6(5) . . ?
C32 C27 N4 115.2(5) . . ?
C27 C28 C29 120.4(6) . . ?
C30 C29 C28 119.2(6) . . ?
C29 C30 C31 121.0(6) . . ?
C30 C31 C32 121.2(6) . . ?
N3 C32 C31 126.2(5) . . ?
N3 C32 C27 116.9(5) . . ?
C31 C32 C27 116.9(5) . . ?
N3 C33 P3 107.0(3) . . ?
C36 C34 C35 109.8(5) . . ?
C36 C34 P3 111.4(4) . . ?
C35 C34 P3 114.6(4) . . ?
C38 C37 C39 110.5(5) . . ?
C38 C37 P3 113.5(4) . . ?
C39 C37 P3 110.7(4) . . ?
C41 C40 C45 121.6(5) . . ?
C41 C40 N8 123.4(5) . . ?
C45 C40 N8 115.0(4) . . ?
C40 C41 C42 120.1(5) . . ?
C43 C42 C41 120.1(5) . . ?
C42 C43 C44 120.2(5) . . ?
C43 C44 C45 121.7(5) . . ?
N5 C45 C44 125.4(5) . . ?
N5 C45 C40 118.4(5) . . ?
C44 C45 C40 116.2(5) . . ?
N5 C46 P4 114.0(4) . . ?
C49 C47 C48 110.5(5) . . ?
C49 C47 P4 113.2(4) . . ?
C48 C47 P4 111.5(4) . . ?
C52 C50 C51 110.8(5) . . ?
C52 C50 P4 113.6(4) . . ?
C51 C50 P4 114.8(4) . . ?
C54 C53 C58 121.0(5) . . ?
C54 C53 N8 123.1(5) . . ?
C58 C53 N8 115.9(4) . . ?
C53 C54 C55 121.6(5) . . ?
C54 C55 C56 118.5(5) . . ?
C57 C56 C55 120.8(5) . . ?
C56 C57 C58 121.6(5) . . ?
N6 C58 C57 125.6(5) . . ?
N6 C58 C53 117.8(5) . . ?
C57 C58 C53 116.5(5) . . ?
N6 C59 P5 110.4(4) . . ?
C62 C60 C61 108.8(4) . . ?
C62 C60 P5 116.6(4) . . ?
C61 C60 P5 108.8(4) . . ?
C65 C63 C64 112.0(5) . . ?
C65 C63 P5 110.0(4) . . ?
C64 C63 P5 119.7(4) . . ?
C67 C66 C71 120.7(5) . . ?
C67 C66 N8 123.4(5) . . ?
C71 C66 N8 115.9(4) . . ?
C66 C67 C68 121.2(5) . . ?
C69 C68 C67 118.8(5) . . ?
C68 C69 C70 121.1(5) . . ?
C69 C70 C71 120.8(5) . . ?
N7 C71 C70 125.5(5) . . ?
N7 C71 C66 117.2(4) . . ?
C70 C71 C66 117.3(5) . . ?
N7 C72 P6 108.8(3) . . ?
C75 C73 C74 108.1(4) . . ?
C75 C73 P6 115.4(4) . . ?
C74 C73 P6 112.3(4) . . ?
C77 C76 C78 109.2(5) . . ?
C77 C76 P6 115.2(4) . . ?
C78 C76 P6 107.5(4) . . ?
C80 C79 C84 119.1(14) . . ?
C81 C80 C79 120.4(15) . . ?
C82 C81 C80 119.8(16) . . ?
C81 C82 C83 120.5(16) . . ?
C84 C83 C82 120.3(16) . . ?
C83 C84 C79 119.8(15) . . ?
C84' C79' C80' 120.4(18) . . ?
C81' C80' C79' 118.7(18) . . ?
C82' C81' C80' 121(2) . . ?
C81' C82' C83' 122(2) . . ?
C84' C83' C82' 118.1(18) . . ?
C83' C84' C79' 120.2(17) . . ?

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
C14 N4 C1 C2 -46.4(7) . . . . ?
C27 N4 C1 C2 90.6(7) . . . . ?
Ga1 N4 C1 C2 -158.3(5) . . . . ?
C14 N4 C1 C6 133.6(5) . . . . ?
C27 N4 C1 C6 -89.4(6) . . . . ?
Ga1 N4 C1 C6 21.7(5) . . . . ?
C6 C1 C2 C3 2.8(9) . . . . ?
N4 C1 C2 C3 -177.3(6) . . . . ?
C1 C2 C3 C4 -0.7(10) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C3 C4 C5 C6 -0.1(10) . . . . ?
C7 N1 C6 C5 2.5(8) . . . . ?
Ga1 N1 C6 C5 158.3(5) . . . . ?
C7 N1 C6 C1 -176.9(5) . . . . ?
Ga1 N1 C6 C1 -21.1(6) . . . . ?
C4 C5 C6 N1 -177.4(5) . . . . ?
C4 C5 C6 C1 2.0(8) . . . . ?
C2 C1 C6 N1 176.1(5) . . . . ?
N4 C1 C6 N1 -3.9(7) . . . . ?
C2 C1 C6 C5 -3.3(8) . . . . ?
N4 C1 C6 C5 176.7(5) . . . . ?
C6 N1 C7 P1 167.5(4) . . . . ?
Ga1 N1 C7 P1 13.7(6) . . . . ?
C11 P1 C7 N1 -149.2(4) . . . . ?
C8 P1 C7 N1 105.1(4) . . . . ?
Rh1 P1 C7 N1 -18.7(4) . . . . ?
C7 P1 C8 C10 171.6(4) . . . . ?
C11 P1 C8 C10 68.6(5) . . . . ?
Rh1 P1 C8 C10 -66.7(5) . . . . ?
C7 P1 C8 C9 -63.7(5) . . . . ?
C11 P1 C8 C9 -166.8(4) . . . . ?
Rh1 P1 C8 C9 58.0(4) . . . . ?
C7 P1 C11 C13 168.0(4) . . . . ?
C8 P1 C11 C13 -88.6(4) . . . . ?
Rh1 P1 C11 C13 43.4(5) . . . . ?
C7 P1 C11 C12 -63.4(5) . . . . ?
C8 P1 C11 C12 40.0(5) . . . . ?
Rh1 P1 C11 C12 171.9(4) . . . . ?
C1 N4 C14 C15 86.5(6) . . . . ?
C27 N4 C14 C15 -49.4(7) . . . . ?
Ga1 N4 C14 C15 -161.7(5) . . . . ?
C1 N4 C14 C19 -91.1(6) . . . . ?
C27 N4 C14 C19 133.0(5) . . . . ?
Ga1 N4 C14 C19 20.7(5) . . . . ?
C19 C14 C15 C16 3.7(9) . . . . ?
N4 C14 C15 C16 -173.8(5) . . . . ?
C14 C15 C16 C17 -0.9(9) . . . . ?
C15 C16 C17 C18 -2.0(10) . . . . ?
C16 C17 C18 C19 2.1(9) . . . . ?
C20 N2 C19 C18 3.5(8) . . . . ?
Ga1 N2 C19 C18 162.7(4) . . . . ?
C20 N2 C19 C14 -177.5(5) . . . . ?
Ga1 N2 C19 C14 -18.3(6) . . . . ?
C17 C18 C19 N2 179.7(5) . . . . ?
C17 C18 C19 C14 0.7(8) . . . . ?
C15 C14 C19 N2 177.4(5) . . . . ?
N4 C14 C19 N2 -4.9(7) . . . . ?
C15 C14 C19 C18 -3.5(8) . . . . ?
N4 C14 C19 C18 174.1(5) . . . . ?
C19 N2 C20 P2 179.0(4) . . . . ?
Ga1 N2 C20 P2 21.3(5) . . . . ?
C21 P2 C20 N2 98.6(4) . . . . ?
C24 P2 C20 N2 -155.1(4) . . . . ?
Rh1 P2 C20 N2 -37.1(4) . . . . ?
C20 P2 C21 C22 -67.7(4) . . . . ?
C24 P2 C21 C22 -172.1(4) . . . . ?
Rh1 P2 C21 C22 56.9(5) . . . . ?
C20 P2 C21 C23 165.6(4) . . . . ?
C24 P2 C21 C23 61.2(5) . . . . ?
Rh1 P2 C21 C23 -69.8(5) . . . . ?
C20 P2 C24 C26 165.9(4) . . . . ?
C21 P2 C24 C26 -91.4(5) . . . . ?
Rh1 P2 C24 C26 48.5(5) . . . . ?
C20 P2 C24 C25 -64.2(5) . . . . ?
C21 P2 C24 C25 38.4(5) . . . . ?
Rh1 P2 C24 C25 178.3(4) . . . . ?
C1 N4 C27 C28 -44.9(7) . . . . ?
C14 N4 C27 C28 91.0(6) . . . . ?
Ga1 N4 C27 C28 -156.3(5) . . . . ?
C1 N4 C27 C32 132.9(5) . . . . ?
C14 N4 C27 C32 -91.2(6) . . . . ?
Ga1 N4 C27 C32 21.5(5) . . . . ?
C32 C27 C28 C29 1.0(8) . . . . ?
N4 C27 C28 C29 178.7(5) . . . . ?
C27 C28 C29 C30 -1.2(8) . . . . ?
C28 C29 C30 C31 0.3(9) . . . . ?
C29 C30 C31 C32 0.9(9) . . . . ?
C33 N3 C32 C31 0.7(8) . . . . ?
Ga1 N3 C32 C31 149.6(5) . . . . ?
C33 N3 C32 C27 -178.0(5) . . . . ?
Ga1 N3 C32 C27 -29.1(6) . . . . ?
C30 C31 C32 N3 -179.8(5) . . . . ?
C30 C31 C32 C27 -1.1(8) . . . . ?
C28 C27 C32 N3 179.0(5) . . . . ?
N4 C27 C32 N3 1.1(7) . . . . ?
C28 C27 C32 C31 0.1(8) . . . . ?
N4 C27 C32 C31 -177.7(5) . . . . ?
C32 N3 C33 P3 -177.7(4) . . . . ?
Ga1 N3 C33 P3 35.1(5) . . . . ?
C37 P3 C33 N3 -177.9(4) . . . . ?
C34 P3 C33 N3 75.7(4) . . . . ?
Rh1 P3 C33 N3 -56.7(4) . . . . ?
C33 P3 C34 C36 161.6(4) . . . . ?
C37 P3 C34 C36 53.5(5) . . . . ?
Rh1 P3 C34 C36 -81.5(4) . . . . ?
C33 P3 C34 C35 36.2(5) . . . . ?
C37 P3 C34 C35 -71.9(5) . . . . ?
Rh1 P3 C34 C35 153.2(3) . . . . ?
C33 P3 C37 C38 26.4(5) . . . . ?
C34 P3 C37 C38 132.3(5) . . . . ?
Rh1 P3 C37 C38 -86.7(4) . . . . ?
C33 P3 C37 C39 151.4(4) . . . . ?
C34 P3 C37 C39 -102.8(5) . . . . ?
Rh1 P3 C37 C39 38.2(5) . . . . ?
C66 N8 C40 C41 86.9(6) . . . . ?
C53 N8 C40 C41 -47.8(7) . . . . ?
Ga2 N8 C40 C41 -161.2(4) . . . . ?
C66 N8 C40 C45 -92.6(5) . . . . ?
C53 N8 C40 C45 132.7(5) . . . . ?
Ga2 N8 C40 C45 19.3(5) . . . . ?
C45 C40 C41 C42 2.2(8) . . . . ?
N8 C40 C41 C42 -177.3(5) . . . . ?
C40 C41 C42 C43 0.7(9) . . . . ?
C41 C42 C43 C44 -2.3(9) . . . . ?
C42 C43 C44 C45 1.0(9) . . . . ?
C46 N5 C45 C44 5.4(8) . . . . ?
Ga2 N5 C45 C44 162.6(4) . . . . ?
C46 N5 C45 C40 -173.1(5) . . . . ?
Ga2 N5 C45 C40 -15.9(6) . . . . ?
C43 C44 C45 N5 -176.9(5) . . . . ?
C43 C44 C45 C40 1.7(8) . . . . ?
C41 C40 C45 N5 175.3(5) . . . . ?
N8 C40 C45 N5 -5.1(7) . . . . ?
C41 C40 C45 C44 -3.3(8) . . . . ?
N8 C40 C45 C44 176.2(4) . . . . ?
C45 N5 C46 P4 168.6(4) . . . . ?
Ga2 N5 C46 P4 13.2(6) . . . . ?
C47 P4 C46 N5 110.6(4) . . . . ?
C50 P4 C46 N5 -142.9(4) . . . . ?
Rh2 P4 C46 N5 -13.3(5) . . . . ?
C46 P4 C47 C49 170.3(4) . . . . ?
C50 P4 C47 C49 66.6(5) . . . . ?
Rh2 P4 C47 C49 -69.0(5) . . . . ?
C46 P4 C47 C48 -64.4(5) . . . . ?
C50 P4 C47 C48 -168.1(4) . . . . ?
Rh2 P4 C47 C48 56.4(5) . . . . ?
C46 P4 C50 C52 166.9(4) . . . . ?
C47 P4 C50 C52 -89.3(5) . . . . ?
Rh2 P4 C50 C52 43.5(5) . . . . ?
C46 P4 C50 C51 -64.1(5) . . . . ?
C47 P4 C50 C51 39.7(5) . . . . ?
Rh2 P4 C50 C51 172.5(3) . . . . ?
C40 N8 C53 C54 84.7(6) . . . . ?
C66 N8 C53 C54 -50.2(7) . . . . ?
Ga2 N8 C53 C54 -161.5(4) . . . . ?
C40 N8 C53 C58 -94.9(5) . . . . ?
C66 N8 C53 C58 130.3(5) . . . . ?
Ga2 N8 C53 C58 18.9(5) . . . . ?
C58 C53 C54 C55 0.0(8) . . . . ?
N8 C53 C54 C55 -179.5(5) . . . . ?
C53 C54 C55 C56 -0.6(9) . . . . ?
C54 C55 C56 C57 -0.4(9) . . . . ?
C55 C56 C57 C58 1.9(9) . . . . ?
C59 N6 C58 C57 -0.4(8) . . . . ?
Ga2 N6 C58 C57 156.6(4) . . . . ?
C59 N6 C58 C53 -176.0(5) . . . . ?
Ga2 N6 C58 C53 -19.0(6) . . . . ?
C56 C57 C58 N6 -178.0(5) . . . . ?
C56 C57 C58 C53 -2.4(8) . . . . ?
C54 C53 C58 N6 177.4(5) . . . . ?
N8 C53 C58 N6 -3.0(7) . . . . ?
C54 C53 C58 C57 1.4(8) . . . . ?
N8 C53 C58 C57 -179.0(4) . . . . ?
C58 N6 C59 P5 175.8(4) . . . . ?
Ga2 N6 C59 P5 20.4(5) . . . . ?
C60 P5 C59 N6 96.6(4) . . . . ?
C63 P5 C59 N6 -150.5(4) . . . . ?
Rh2 P5 C59 N6 -33.0(4) . . . . ?
C59 P5 C60 C62 72.1(4) . . . . ?
C63 P5 C60 C62 -37.1(5) . . . . ?
Rh2 P5 C60 C62 -163.7(3) . . . . ?
C59 P5 C60 C61 -51.3(4) . . . . ?
C63 P5 C60 C61 -160.5(4) . . . . ?
Rh2 P5 C60 C61 72.9(4) . . . . ?
C59 P5 C63 C65 -174.4(4) . . . . ?
C60 P5 C63 C65 -66.0(5) . . . . ?
Rh2 P5 C63 C65 66.5(4) . . . . ?
C59 P5 C63 C64 -42.8(5) . . . . ?
C60 P5 C63 C64 65.7(5) . . . . ?
Rh2 P5 C63 C64 -161.8(4) . . . . ?
C40 N8 C66 C67 -46.1(7) . . . . ?
C53 N8 C66 C67 89.3(6) . . . . ?
Ga2 N8 C66 C67 -158.9(4) . . . . ?
C40 N8 C66 C71 132.9(5) . . . . ?
C53 N8 C66 C71 -91.7(5) . . . . ?
Ga2 N8 C66 C71 20.1(5) . . . . ?
C71 C66 C67 C68 2.3(8) . . . . ?
N8 C66 C67 C68 -178.7(5) . . . . ?
C66 C67 C68 C69 -1.2(8) . . . . ?
C67 C68 C69 C70 -0.2(8) . . . . ?
C68 C69 C70 C71 0.6(8) . . . . ?
C72 N7 C71 C70 -2.0(8) . . . . ?
Ga2 N7 C71 C70 155.8(4) . . . . ?
C72 N7 C71 C66 177.7(4) . . . . ?
Ga2 N7 C71 C66 -24.6(6) . . . . ?
C69 C70 C71 N7 180.0(5) . . . . ?
C69 C70 C71 C66 0.4(8) . . . . ?
C67 C66 C71 N7 178.5(5) . . . . ?
N8 C66 C71 N7 -0.5(7) . . . . ?
C67 C66 C71 C70 -1.8(7) . . . . ?
N8 C66 C71 C70 179.1(4) . . . . ?
C71 N7 C72 P6 -178.5(4) . . . . ?
Ga2 N7 C72 P6 25.6(5) . . . . ?
C76 P6 C72 N7 -163.5(4) . . . . ?
C73 P6 C72 N7 91.7(4) . . . . ?
Rh2 P6 C72 N7 -45.6(4) . . . . ?
C72 P6 C73 C75 73.1(4) . . . . ?
C76 P6 C73 C75 -37.1(5) . . . . ?
Rh2 P6 C73 C75 -164.3(3) . . . . ?
C72 P6 C73 C74 -51.4(4) . . . . ?
C76 P6 C73 C74 -161.6(4) . . . . ?
Rh2 P6 C73 C74 71.1(5) . . . . ?
C72 P6 C76 C77 62.3(5) . . . . ?
C73 P6 C76 C77 168.8(4) . . . . ?
Rh2 P6 C76 C77 -52.4(4) . . . . ?
C72 P6 C76 C78 -175.6(4) . . . . ?
C73 P6 C76 C78 -69.1(4) . . . . ?
Rh2 P6 C76 C78 69.7(4) . . . . ?
C84 C79 C80 C81 2(6) . . . . ?
C79 C80 C81 C82 -3(7) . . . . ?
C80 C81 C82 C83 0(7) . . . . ?
C81 C82 C83 C84 4(6) . . . . ?
C82 C83 C84 C79 -4(7) . . . . ?
C80 C79 C84 C83 1(6) . . . . ?
C84' C79' C80' C81' -1(8) . . . . ?
C79' C80' C81' C82' 3(9) . . . . ?
C80' C81' C82' C83' -1(9) . . . . ?
C81' C82' C83' C84' -3(7) . . . . ?
C82' C83' C84' C79' 5(8) . . . . ?
C80' C79' C84' C83' -3(9) . . . . ?

_refine_diff_density_max         0.615
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.082




# start Validation Reply Form
_vrf_PLAT601_16212a_Complex-2-H  
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .         32 Ang3
RESPONSE: The void is too small to house any additional solvents, so this is
an effect of how the crystal was packed. It is unlikely that there are other
solvents in the crystal lattice.
;
_vrf_PLAT342_16212a_Complex-2-H  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0082 Ang.
RESPONSE: This resolution is still high enough to elucidate the structure
for this complex.
;
# end Validation Reply Form
#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene, Hexanes'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_16139_Complex-2-CH3
_database_code_depnum_ccdc_archive 'CCDC 1523221'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            16139_Complex-2-CH3
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H63 Ga N4 P3 Rh, C6 H6'
_chemical_formula_sum            'C46 H69 Ga N4 P3 Rh'
_chemical_formula_weight         943.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   12.3557(13)
_cell_length_b                   13.1544(14)
_cell_length_c                   14.8942(16)
_cell_angle_alpha                72.2110(10)
_cell_angle_beta                 79.6010(10)
_cell_angle_gamma                81.3190(10)
_cell_volume                     2255.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6749
_cell_measurement_theta_min      2.235
_cell_measurement_theta_max      26.173

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   0.6844
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.106
_shelx_estimated_absorpt_T_min   0.698
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'normal focus-sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24717
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.451
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9254
_reflns_number_gt                7427
_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       'APEX2, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Shelxle-2014 (Sheldrick, 2014)'
_computing_publication_material  ?
_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)+(0.0339P)²+0.5247P] 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         9254
_refine_ls_number_parameters     539
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.039
_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 0.70296(2) 0.37097(2) 0.33410(2) 0.01889(6) Uani 1 1 d . . . . .
Ga1 Ga 0.78478(2) 0.25016(2) 0.23356(2) 0.01858(8) Uani 1 1 d . . . . .
P1 P 0.74206(6) 0.50436(5) 0.19495(5) 0.02244(16) Uani 1 1 d . . . . .
P2 P 0.55285(6) 0.30277(6) 0.31135(5) 0.02188(16) Uani 1 1 d . . . . .
P3 P 0.77938(6) 0.22509(6) 0.45184(5) 0.02074(15) Uani 1 1 d . . . . .
N1 N 0.79851(19) 0.34903(17) 0.10622(15) 0.0248(5) Uani 1 1 d . . . . .
N2 N 0.67796(17) 0.14830(17) 0.25135(15) 0.0216(5) Uani 1 1 d . . . . .
N3 N 0.91151(17) 0.18991(17) 0.29927(15) 0.0218(5) Uani 1 1 d . . . . .
N4 N 0.87769(17) 0.13942(16) 0.14807(15) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.8497(2) 0.1917(2) 0.05302(18) 0.0242(6) Uani 1 1 d . . . . .
C2 C 0.8586(2) 0.1382(2) -0.0146(2) 0.0318(7) Uani 1 1 d . . . . .
H2 H 0.8839 0.0639 0.0004 0.038 Uiso 1 1 calc R U . . .
C3 C 0.8308(3) 0.1919(3) -0.1049(2) 0.0384(8) Uani 1 1 d . . . . .
H3 H 0.8375 0.1549 -0.1517 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7935(3) 0.2991(3) -0.1252(2) 0.0384(8) Uani 1 1 d . . . . .
H4 H 0.7756 0.3365 -0.1870 0.046 Uiso 1 1 calc R U . . .
C5 C 0.7813(3) 0.3540(2) -0.05736(19) 0.0336(7) Uani 1 1 d . . . . .
H5 H 0.7538 0.4278 -0.0729 0.040 Uiso 1 1 calc R U . . .
C6 C 0.8093(2) 0.3014(2) 0.03441(18) 0.0246(6) Uani 1 1 d . . . . .
C7 C 0.7496(2) 0.4597(2) 0.08744(19) 0.0263(6) Uani 1 1 d . . . . .
H7A H 0.6744 0.4655 0.0708 0.032 Uiso 1 1 calc R U . . .
H7B H 0.7950 0.5060 0.0331 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8825(2) 0.5502(2) 0.1759(2) 0.0285(6) Uani 1 1 d . . . . .
H8 H 0.8845 0.5807 0.2293 0.034 Uiso 1 1 calc R U . . .
C9 C 0.9082(3) 0.6402(2) 0.0836(2) 0.0424(8) Uani 1 1 d . . . . .
H9A H 0.9777 0.6674 0.0837 0.064 Uiso 1 1 calc R U . . .
H9B H 0.8481 0.6986 0.0792 0.064 Uiso 1 1 calc R U . . .
H9C H 0.9152 0.6120 0.0288 0.064 Uiso 1 1 calc R U . . .
C10 C 0.9749(2) 0.4579(2) 0.1830(2) 0.0379(8) Uani 1 1 d . . . . .
H10A H 1.0458 0.4850 0.1790 0.057 Uiso 1 1 calc R U . . .
H10B H 0.9781 0.4266 0.1306 0.057 Uiso 1 1 calc R U . . .
H10C H 0.9601 0.4028 0.2440 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6547(2) 0.6363(2) 0.1738(2) 0.0299(7) Uani 1 1 d . . . . .
H11 H 0.7023 0.6896 0.1774 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6167(3) 0.6788(3) 0.0757(2) 0.0474(9) Uani 1 1 d . . . . .
H12A H 0.5818 0.7526 0.0669 0.071 Uiso 1 1 calc R U . . .
H12B H 0.5632 0.6334 0.0710 0.071 Uiso 1 1 calc R U . . .
H12C H 0.6806 0.6777 0.0262 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5555(3) 0.6366(2) 0.2516(2) 0.0401(8) Uani 1 1 d . . . . .
H13A H 0.5198 0.7100 0.2432 0.060 Uiso 1 1 calc R U . . .
H13B H 0.5806 0.6096 0.3142 0.060 Uiso 1 1 calc R U . . .
H13C H 0.5026 0.5904 0.2473 0.060 Uiso 1 1 calc R U . . .
C14 C 0.8303(2) 0.0382(2) 0.19652(18) 0.0238(6) Uani 1 1 d . . . . .
C15 C 0.8853(3) -0.0596(2) 0.1936(2) 0.0320(7) Uani 1 1 d . . . . .
H15 H 0.9586 -0.0636 0.1608 0.038 Uiso 1 1 calc R U . . .
C16 C 0.8340(3) -0.1534(2) 0.2387(2) 0.0381(8) Uani 1 1 d . . . . .
H16 H 0.8721 -0.2215 0.2377 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7274(3) -0.1455(2) 0.2846(2) 0.0380(8) Uani 1 1 d . . . . .
H17 H 0.6913 -0.2088 0.3134 0.046 Uiso 1 1 calc R U . . .
C18 C 0.6715(2) -0.0475(2) 0.2900(2) 0.0303(7) Uani 1 1 d . . . . .
H18 H 0.5983 -0.0446 0.3231 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7225(2) 0.0476(2) 0.24659(18) 0.0225(6) Uani 1 1 d . . . . .
C20 C 0.5694(2) 0.1633(2) 0.30381(19) 0.0242(6) Uani 1 1 d . . . . .
H20A H 0.5636 0.1117 0.3683 0.029 Uiso 1 1 calc R U . . .
H20B H 0.5117 0.1526 0.2702 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4768(3) 0.3796(2) 0.2095(2) 0.0354(7) Uani 1 1 d . . . . .
H21 H 0.4998 0.4539 0.1885 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5126(3) 0.3346(3) 0.1239(2) 0.0423(8) Uani 1 1 d . . . . .
H22A H 0.4923 0.3887 0.0661 0.063 Uiso 1 1 calc R U . . .
H22B H 0.4755 0.2702 0.1344 0.063 Uiso 1 1 calc R U . . .
H22C H 0.5930 0.3159 0.1163 0.063 Uiso 1 1 calc R U . . .
C23 C 0.3506(3) 0.3915(4) 0.2299(3) 0.0754(14) Uani 1 1 d . . . . .
H23A H 0.3203 0.4287 0.1705 0.113 Uiso 1 1 calc R U . . .
H23B H 0.3264 0.4332 0.2757 0.113 Uiso 1 1 calc R U . . .
H23C H 0.3241 0.3203 0.2565 0.113 Uiso 1 1 calc R U . . .
C24 C 0.4575(2) 0.2942(2) 0.4249(2) 0.0310(7) Uani 1 1 d . . . . .
H24 H 0.5018 0.2476 0.4750 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3533(3) 0.2382(3) 0.4418(2) 0.0462(9) Uani 1 1 d . . . . .
H25A H 0.3301 0.2098 0.5105 0.069 Uiso 1 1 calc R U . . .
H25B H 0.3685 0.1791 0.4127 0.069 Uiso 1 1 calc R U . . .
H25C H 0.2941 0.2897 0.4132 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4336(3) 0.4009(3) 0.4481(3) 0.0542(10) Uani 1 1 d . . . . .
H26A H 0.3927 0.3902 0.5126 0.081 Uiso 1 1 calc R U . . .
H26B H 0.3892 0.4517 0.4022 0.081 Uiso 1 1 calc R U . . .
H26C H 0.5035 0.4296 0.4446 0.081 Uiso 1 1 calc R U . . .
C27 C 0.9925(2) 0.1403(2) 0.15919(18) 0.0223(6) Uani 1 1 d . . . . .
C28 C 1.0814(2) 0.1188(2) 0.0956(2) 0.0296(7) Uani 1 1 d . . . . .
H28 H 1.0697 0.1043 0.0396 0.036 Uiso 1 1 calc R U . . .
C29 C 1.1888(2) 0.1181(2) 0.1125(2) 0.0352(7) Uani 1 1 d . . . . .
H29 H 1.2504 0.1024 0.0687 0.042 Uiso 1 1 calc R U . . .
C30 C 1.2046(2) 0.1404(2) 0.1935(2) 0.0351(7) Uani 1 1 d . . . . .
H30 H 1.2778 0.1387 0.2058 0.042 Uiso 1 1 calc R U . . .
C31 C 1.1154(2) 0.1652(2) 0.2573(2) 0.0293(7) Uani 1 1 d . . . . .
H31 H 1.1284 0.1821 0.3118 0.035 Uiso 1 1 calc R U . . .
C32 C 1.0062(2) 0.1657(2) 0.24240(18) 0.0223(6) Uani 1 1 d . . . . .
C33 C 0.9206(2) 0.2100(2) 0.38783(18) 0.0235(6) Uani 1 1 d . . . . .
H33A H 0.9569 0.2761 0.3748 0.028 Uiso 1 1 calc R U . . .
H33B H 0.9655 0.1493 0.4268 0.028 Uiso 1 1 calc R U . . .
C34 C 0.7380(2) 0.0864(2) 0.4833(2) 0.0256(6) Uani 1 1 d . . . . .
H34 H 0.7022 0.0846 0.4287 0.031 Uiso 1 1 calc R U . . .
C35 C 0.8325(2) -0.0046(2) 0.4923(2) 0.0343(7) Uani 1 1 d . . . . .
H35A H 0.8022 -0.0732 0.5059 0.051 Uiso 1 1 calc R U . . .
H35B H 0.8720 -0.0064 0.5443 0.051 Uiso 1 1 calc R U . . .
H35C H 0.8838 0.0077 0.4325 0.051 Uiso 1 1 calc R U . . .
C36 C 0.6489(3) 0.0615(2) 0.5709(2) 0.0416(8) Uani 1 1 d . . . . .
H36A H 0.6145 -0.0019 0.5731 0.062 Uiso 1 1 calc R U . . .
H36B H 0.5924 0.1230 0.5667 0.062 Uiso 1 1 calc R U . . .
H36C H 0.6827 0.0475 0.6287 0.062 Uiso 1 1 calc R U . . .
C37 C 0.8078(2) 0.2479(2) 0.56211(19) 0.0292(7) Uani 1 1 d . . . . .
H37 H 0.8495 0.3126 0.5397 0.035 Uiso 1 1 calc R U . . .
C38 C 0.8824(3) 0.1601(3) 0.6230(2) 0.0415(8) Uani 1 1 d . . . . .
H38A H 0.9025 0.1862 0.6721 0.062 Uiso 1 1 calc R U . . .
H38B H 0.9496 0.1417 0.5824 0.062 Uiso 1 1 calc R U . . .
H38C H 0.8429 0.0963 0.6533 0.062 Uiso 1 1 calc R U . . .
C39 C 0.7020(3) 0.2795(3) 0.6233(2) 0.0422(8) Uani 1 1 d . . . . .
H39A H 0.7208 0.3145 0.6670 0.063 Uiso 1 1 calc R U . . .
H39B H 0.6657 0.2151 0.6600 0.063 Uiso 1 1 calc R U . . .
H39C H 0.6518 0.3292 0.5819 0.063 Uiso 1 1 calc R U . . .
C40 C 0.7785(2) 0.4668(2) 0.39130(19) 0.0284(6) Uani 1 1 d . . . . .
H40A H 0.7438 0.4605 0.4571 0.043 Uiso 1 1 calc R U . . .
H40B H 0.7691 0.5419 0.3530 0.043 Uiso 1 1 calc R U . . .
H40C H 0.8575 0.4424 0.3903 0.043 Uiso 1 1 calc R U . . .
C41 C 0.5102(14) 0.0347(12) -0.1117(9) 0.061(3) Uani 0.5 1 d G U P A -1
H41 H 0.5108 0.0492 -0.1783 0.074 Uiso 0.5 1 calc R U P A -1
C42 C 0.5833(14) 0.0804(12) -0.0783(10) 0.060(3) Uani 0.5 1 d G U P A -1
H42 H 0.6337 0.1262 -0.1221 0.073 Uiso 0.5 1 calc R U P A -1
C43 C 0.5825(13) 0.0591(12) 0.0191(10) 0.059(3) Uani 0.5 1 d G U P A -1
H43 H 0.6324 0.0904 0.0419 0.070 Uiso 0.5 1 calc R U P A -1
C44 C 0.5087(13) -0.0078(11) 0.0832(9) 0.056(3) Uani 0.5 1 d G U P A -1
H44 H 0.5082 -0.0223 0.1497 0.068 Uiso 0.5 1 calc R U P A -1
C45 C 0.4357(13) -0.0536(11) 0.0498(9) 0.057(3) Uani 0.5 1 d G U P A -1
H45 H 0.3853 -0.0993 0.0935 0.068 Uiso 0.5 1 calc R U P A -1
C46 C 0.4365(14) -0.0323(11) -0.0477(10) 0.055(3) Uani 0.5 1 d G U P A -1
H46 H 0.3865 -0.0636 -0.0705 0.066 Uiso 0.5 1 calc R U P A -1
C47 C -0.0739(11) 0.5471(11) 0.5491(6) 0.055(3) Uani 0.5 1 d G U P B -1
H47 H -0.1259 0.5712 0.5955 0.066 Uiso 0.5 1 calc R U P B -1
C48 C -0.0521(12) 0.6149(12) 0.4574(7) 0.067(4) Uani 0.5 1 d G U P B -1
H48 H -0.0891 0.6854 0.4410 0.080 Uiso 0.5 1 calc R U P B -1
C49 C 0.0239(12) 0.5796(13) 0.3895(6) 0.066(3) Uani 0.5 1 d G U P B -1
H49 H 0.0388 0.6260 0.3267 0.079 Uiso 0.5 1 calc R U P B -1
C50 C 0.0780(11) 0.4764(13) 0.4134(6) 0.072(4) Uani 0.5 1 d G U P B -1
H50 H 0.1299 0.4523 0.3670 0.086 Uiso 0.5 1 calc R U P B -1
C51 C 0.0561(11) 0.4086(12) 0.5051(7) 0.058(3) Uani 0.5 1 d G U P B -1
H51 H 0.0931 0.3381 0.5215 0.069 Uiso 0.5 1 calc R U P B -1
C52 C -0.0198(11) 0.4439(11) 0.5730(6) 0.066(3) Uani 0.5 1 d G U P B -1
H52 H -0.0348 0.3976 0.6358 0.079 Uiso 0.5 1 calc R U P B -1


_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 C40 2.118(3) . ?
Rh1 P2 2.2966(7) . ?
Rh1 P1 2.2978(7) . ?
Rh1 P3 2.3757(7) . ?
Rh1 Ga1 2.4925(4) . ?
Ga1 N3 1.935(2) . ?
Ga1 N1 1.939(2) . ?
Ga1 N2 1.949(2) . ?
Ga1 N4 2.272(2) . ?
P1 C7 1.850(3) . ?
P1 C8 1.868(3) . ?
P1 C11 1.871(3) . ?
P2 C20 1.851(3) . ?
P2 C24 1.861(3) . ?
P2 C21 1.870(3) . ?
P3 C33 1.845(3) . ?
P3 C37 1.858(3) . ?
P3 C34 1.867(3) . ?
N1 C6 1.374(3) . ?
N1 C7 1.453(3) . ?
N2 C19 1.373(3) . ?
N2 C20 1.444(3) . ?
N3 C32 1.373(3) . ?
N3 C33 1.448(3) . ?
N4 C1 1.451(3) . ?
N4 C27 1.460(3) . ?
N4 C14 1.460(3) . ?
C1 C2 1.376(4) . ?
C1 C6 1.413(4) . ?
C2 C3 1.392(4) . ?
C3 C4 1.374(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.409(4) . ?
C8 C10 1.529(4) . ?
C8 C9 1.534(4) . ?
C11 C13 1.527(4) . ?
C11 C12 1.530(4) . ?
C14 C15 1.370(4) . ?
C14 C19 1.412(4) . ?
C15 C16 1.398(4) . ?
C16 C17 1.374(4) . ?
C17 C18 1.385(4) . ?
C18 C19 1.407(4) . ?
C21 C23 1.528(4) . ?
C21 C22 1.533(4) . ?
C24 C26 1.520(4) . ?
C24 C25 1.523(4) . ?
C27 C28 1.370(4) . ?
C27 C32 1.422(4) . ?
C28 C29 1.393(4) . ?
C29 C30 1.377(4) . ?
C30 C31 1.388(4) . ?
C31 C32 1.405(4) . ?
C34 C35 1.533(4) . ?
C34 C36 1.534(4) . ?
C37 C38 1.531(4) . ?
C37 C39 1.533(4) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?

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
C40 Rh1 P2 153.06(8) . . ?
C40 Rh1 P1 82.68(8) . . ?
P2 Rh1 P1 103.97(3) . . ?
C40 Rh1 P3 84.51(8) . . ?
P2 Rh1 P3 102.08(3) . . ?
P1 Rh1 P3 145.16(3) . . ?
C40 Rh1 Ga1 130.88(8) . . ?
P2 Rh1 Ga1 76.05(2) . . ?
P1 Rh1 Ga1 83.48(2) . . ?
P3 Rh1 Ga1 80.77(2) . . ?
N3 Ga1 N1 122.08(9) . . ?
N3 Ga1 N2 113.90(9) . . ?
N1 Ga1 N2 112.08(9) . . ?
N3 Ga1 N4 77.66(8) . . ?
N1 Ga1 N4 79.42(8) . . ?
N2 Ga1 N4 78.02(8) . . ?
N3 Ga1 Rh1 96.23(6) . . ?
N1 Ga1 Rh1 102.38(6) . . ?
N2 Ga1 Rh1 106.75(6) . . ?
N4 Ga1 Rh1 173.51(6) . . ?
C7 P1 C8 100.58(13) . . ?
C7 P1 C11 106.48(12) . . ?
C8 P1 C11 100.43(13) . . ?
C7 P1 Rh1 112.90(9) . . ?
C8 P1 Rh1 114.51(9) . . ?
C11 P1 Rh1 119.63(9) . . ?
C20 P2 C24 102.74(13) . . ?
C20 P2 C21 103.44(13) . . ?
C24 P2 C21 108.88(14) . . ?
C20 P2 Rh1 118.63(9) . . ?
C24 P2 Rh1 102.96(9) . . ?
C21 P2 Rh1 118.84(11) . . ?
C33 P3 C37 101.34(12) . . ?
C33 P3 C34 101.75(12) . . ?
C37 P3 C34 108.00(13) . . ?
C33 P3 Rh1 98.74(9) . . ?
C37 P3 Rh1 119.41(9) . . ?
C34 P3 Rh1 122.68(9) . . ?
C6 N1 C7 117.4(2) . . ?
C6 N1 Ga1 114.53(17) . . ?
C7 N1 Ga1 121.78(16) . . ?
C19 N2 C20 120.2(2) . . ?
C19 N2 Ga1 115.36(17) . . ?
C20 N2 Ga1 119.63(16) . . ?
C32 N3 C33 119.0(2) . . ?
C32 N3 Ga1 114.90(17) . . ?
C33 N3 Ga1 121.40(16) . . ?
C1 N4 C27 115.5(2) . . ?
C1 N4 C14 115.0(2) . . ?
C27 N4 C14 115.3(2) . . ?
C1 N4 Ga1 103.11(15) . . ?
C27 N4 Ga1 102.55(15) . . ?
C14 N4 Ga1 102.68(15) . . ?
C2 C1 C6 121.4(3) . . ?
C2 C1 N4 122.8(2) . . ?
C6 C1 N4 115.8(2) . . ?
C1 C2 C3 120.7(3) . . ?
C4 C3 C2 118.9(3) . . ?
C3 C4 C5 121.4(3) . . ?
C4 C5 C6 120.7(3) . . ?
N1 C6 C5 124.6(3) . . ?
N1 C6 C1 118.5(2) . . ?
C5 C6 C1 116.9(2) . . ?
N1 C7 P1 109.14(17) . . ?
C10 C8 C9 110.1(2) . . ?
C10 C8 P1 112.74(19) . . ?
C9 C8 P1 114.5(2) . . ?
C13 C11 C12 110.0(3) . . ?
C13 C11 P1 112.7(2) . . ?
C12 C11 P1 114.9(2) . . ?
C15 C14 C19 121.8(3) . . ?
C15 C14 N4 122.9(2) . . ?
C19 C14 N4 115.3(2) . . ?
C14 C15 C16 120.2(3) . . ?
C17 C16 C15 118.9(3) . . ?
C16 C17 C18 121.7(3) . . ?
C17 C18 C19 120.3(3) . . ?
N2 C19 C18 125.6(3) . . ?
N2 C19 C14 117.3(2) . . ?
C18 C19 C14 117.1(2) . . ?
N2 C20 P2 105.96(17) . . ?
C23 C21 C22 108.8(3) . . ?
C23 C21 P2 117.1(2) . . ?
C22 C21 P2 111.4(2) . . ?
C26 C24 C25 112.1(2) . . ?
C26 C24 P2 112.5(2) . . ?
C25 C24 P2 118.3(2) . . ?
C28 C27 C32 121.6(3) . . ?
C28 C27 N4 123.7(2) . . ?
C32 C27 N4 114.6(2) . . ?
C27 C28 C29 120.4(3) . . ?
C30 C29 C28 119.3(3) . . ?
C29 C30 C31 121.0(3) . . ?
C30 C31 C32 121.0(3) . . ?
N3 C32 C31 126.5(3) . . ?
N3 C32 C27 116.8(2) . . ?
C31 C32 C27 116.7(2) . . ?
N3 C33 P3 107.60(17) . . ?
C35 C34 C36 110.4(2) . . ?
C35 C34 P3 116.15(19) . . ?
C36 C34 P3 112.8(2) . . ?
C38 C37 C39 111.1(2) . . ?
C38 C37 P3 116.8(2) . . ?
C39 C37 P3 112.4(2) . . ?
C42 C41 C46 120.0 . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C48 C47 C52 120.0 . . ?
C49 C48 C47 120.0 . . ?
C48 C49 C50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C52 120.0 . . ?
C51 C52 C47 120.0 . . ?

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
C27 N4 C1 C2 89.8(3) . . . . ?
C14 N4 C1 C2 -48.2(3) . . . . ?
Ga1 N4 C1 C2 -159.1(2) . . . . ?
C27 N4 C1 C6 -91.9(3) . . . . ?
C14 N4 C1 C6 130.0(2) . . . . ?
Ga1 N4 C1 C6 19.1(3) . . . . ?
C6 C1 C2 C3 1.9(4) . . . . ?
N4 C1 C2 C3 -180.0(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C4 C5 C6 1.4(5) . . . . ?
C7 N1 C6 C5 3.3(4) . . . . ?
Ga1 N1 C6 C5 156.1(2) . . . . ?
C7 N1 C6 C1 -175.8(2) . . . . ?
Ga1 N1 C6 C1 -23.0(3) . . . . ?
C4 C5 C6 N1 -179.1(3) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C2 C1 C6 N1 177.5(3) . . . . ?
N4 C1 C6 N1 -0.7(4) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
N4 C1 C6 C5 -179.9(2) . . . . ?
C6 N1 C7 P1 179.04(19) . . . . ?
Ga1 N1 C7 P1 28.4(3) . . . . ?
C8 P1 C7 N1 86.3(2) . . . . ?
C11 P1 C7 N1 -169.41(19) . . . . ?
Rh1 P1 C7 N1 -36.2(2) . . . . ?
C7 P1 C8 C10 -67.6(2) . . . . ?
C11 P1 C8 C10 -176.7(2) . . . . ?
Rh1 P1 C8 C10 53.8(2) . . . . ?
C7 P1 C8 C9 59.3(2) . . . . ?
C11 P1 C8 C9 -49.8(2) . . . . ?
Rh1 P1 C8 C9 -179.32(18) . . . . ?
C7 P1 C11 C13 123.8(2) . . . . ?
C8 P1 C11 C13 -131.8(2) . . . . ?
Rh1 P1 C11 C13 -5.6(3) . . . . ?
C7 P1 C11 C12 -3.3(3) . . . . ?
C8 P1 C11 C12 101.2(3) . . . . ?
Rh1 P1 C11 C12 -132.7(2) . . . . ?
C1 N4 C14 C15 93.3(3) . . . . ?
C27 N4 C14 C15 -44.9(3) . . . . ?
Ga1 N4 C14 C15 -155.5(2) . . . . ?
C1 N4 C14 C19 -86.2(3) . . . . ?
C27 N4 C14 C19 135.6(2) . . . . ?
Ga1 N4 C14 C19 25.0(2) . . . . ?
C19 C14 C15 C16 1.7(4) . . . . ?
N4 C14 C15 C16 -177.8(3) . . . . ?
C14 C15 C16 C17 0.9(5) . . . . ?
C15 C16 C17 C18 -2.3(5) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C20 N2 C19 C18 -0.4(4) . . . . ?
Ga1 N2 C19 C18 154.9(2) . . . . ?
C20 N2 C19 C14 -178.2(2) . . . . ?
Ga1 N2 C19 C14 -22.9(3) . . . . ?
C17 C18 C19 N2 -176.3(3) . . . . ?
C17 C18 C19 C14 1.5(4) . . . . ?
C15 C14 C19 N2 175.1(3) . . . . ?
N4 C14 C19 N2 -5.4(3) . . . . ?
C15 C14 C19 C18 -2.9(4) . . . . ?
N4 C14 C19 C18 176.7(2) . . . . ?
C19 N2 C20 P2 169.55(19) . . . . ?
Ga1 N2 C20 P2 15.3(2) . . . . ?
C24 P2 C20 N2 -150.97(18) . . . . ?
C21 P2 C20 N2 95.76(19) . . . . ?
Rh1 P2 C20 N2 -38.3(2) . . . . ?
C20 P2 C21 C23 90.9(3) . . . . ?
C24 P2 C21 C23 -17.8(3) . . . . ?
Rh1 P2 C21 C23 -135.1(3) . . . . ?
C20 P2 C21 C22 -35.2(3) . . . . ?
C24 P2 C21 C22 -143.9(2) . . . . ?
Rh1 P2 C21 C22 98.8(2) . . . . ?
C20 P2 C24 C26 178.5(2) . . . . ?
C21 P2 C24 C26 -72.3(3) . . . . ?
Rh1 P2 C24 C26 54.7(2) . . . . ?
C20 P2 C24 C25 -48.4(3) . . . . ?
C21 P2 C24 C25 60.8(3) . . . . ?
Rh1 P2 C24 C25 -172.2(2) . . . . ?
C1 N4 C27 C28 -44.0(3) . . . . ?
C14 N4 C27 C28 94.0(3) . . . . ?
Ga1 N4 C27 C28 -155.3(2) . . . . ?
C1 N4 C27 C32 136.0(2) . . . . ?
C14 N4 C27 C32 -86.1(3) . . . . ?
Ga1 N4 C27 C32 24.6(2) . . . . ?
C32 C27 C28 C29 1.9(4) . . . . ?
N4 C27 C28 C29 -178.1(2) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C28 C29 C30 C31 -1.1(4) . . . . ?
C29 C30 C31 C32 1.6(4) . . . . ?
C33 N3 C32 C31 -4.9(4) . . . . ?
Ga1 N3 C32 C31 151.2(2) . . . . ?
C33 N3 C32 C27 176.3(2) . . . . ?
Ga1 N3 C32 C27 -27.6(3) . . . . ?
C30 C31 C32 N3 -179.2(3) . . . . ?
C30 C31 C32 C27 -0.4(4) . . . . ?
C28 C27 C32 N3 177.5(2) . . . . ?
N4 C27 C32 N3 -2.4(3) . . . . ?
C28 C27 C32 C31 -1.4(4) . . . . ?
N4 C27 C32 C31 178.7(2) . . . . ?
C32 N3 C33 P3 -173.94(19) . . . . ?
Ga1 N3 C33 P3 31.6(2) . . . . ?
C37 P3 C33 N3 179.22(18) . . . . ?
C34 P3 C33 N3 67.9(2) . . . . ?
Rh1 P3 C33 N3 -58.26(18) . . . . ?
C33 P3 C34 C35 26.1(2) . . . . ?
C37 P3 C34 C35 -80.1(2) . . . . ?
Rh1 P3 C34 C35 134.59(18) . . . . ?
C33 P3 C34 C36 155.0(2) . . . . ?
C37 P3 C34 C36 48.8(2) . . . . ?
Rh1 P3 C34 C36 -96.4(2) . . . . ?
C33 P3 C37 C38 -58.3(3) . . . . ?
C34 P3 C37 C38 48.2(3) . . . . ?
Rh1 P3 C37 C38 -165.18(19) . . . . ?
C33 P3 C37 C39 171.7(2) . . . . ?
C34 P3 C37 C39 -81.8(2) . . . . ?
Rh1 P3 C37 C39 64.8(2) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?

_refine_diff_density_max         0.596
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.077




# start Validation Reply Form
_vrf_PLAT220_16139_Complex-2-CH3 
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        3.4 Ratio
RESPONSE: The large thermal motion of the complex manifests itself in the
solid-state structure, especially in the isopropyl groups on the phosphine.
In this case, the anisotropic displacement parameters describe this motion
sufficiently.
;
_vrf_PLAT250_16139_Complex-2-CH3 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.7 Note
RESPONSE: The large thermal motion of the complex manifests itself in the
solid-state structure, especially in the isopropyl groups on the phosphine.
In this case, the anisotropic displacement parameters describe this motion
sufficiently.
;
_vrf_PLAT911_16139_Complex-2-CH3 
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600         17 Report
RESPONSE: Some of the higher resolution spots were simply not observed in
the measurement. In spite of this, the data completeness is 99.4%.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_16232_Complex_1-H
_database_code_depnum_ccdc_archive 'CCDC 1523222'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            16232_Complex_1-H
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H61 Al N4 P3 Rh, 0.5(C6 H6)'
_chemical_formula_sum            'C42 H64 Al N4 P3 Rh'
_chemical_formula_weight         847.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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      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                   11.611(7)
_cell_length_b                   14.168(8)
_cell_length_c                   14.280(8)
_cell_angle_alpha                69.082(7)
_cell_angle_beta                 77.640(7)
_cell_angle_gamma                82.728(7)
_cell_volume                     2140(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3622
_cell_measurement_theta_min      2.2502
_cell_measurement_theta_max      22.224

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             894
_exptl_transmission_factor_min   0.592620
_exptl_transmission_factor_max   0.745262
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.565
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'TWINABS-2012/1, Sheldrick'
_exptl_absorpt_special_details   
'The crystal under investigation was found to be non-merohedrally twinned. Orientation matrices for the two components were identified using the program Cell_Now. The two components were related by a 180 degree rotation around the real and reciprocal axes of b and c. The data were corrected for absorption using twinabs, and the structure was solved using direct methods with only the non-overlapping reflections of component 1. The structure was refined using the hklf 5 routine with all reflections of component 1, resulting in a BASF value of 0.151.'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'normal focus-sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8104
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.541
_diffrn_reflns_theta_max         25.757
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8104
_reflns_number_gt                6320
_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       'APEX2, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Shelxle-2014 (Sheldrick, 2014)'
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin., 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)+(0.0556P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8104
_refine_ls_number_parameters     486
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.80208(3) 0.17368(2) 0.15037(2) 0.02278(11) Uani 1 1 d . . . . .
P1 P 0.67366(9) 0.25692(8) 0.04157(8) 0.0247(2) Uani 1 1 d . . . . .
P2 P 0.70841(10) 0.04378(8) 0.29074(8) 0.0260(3) Uani 1 1 d . . . . .
P3 P 0.97095(9) 0.20244(8) 0.19431(8) 0.0254(3) Uani 1 1 d . . . . .
Al1 Al 0.70546(10) 0.28081(9) 0.25445(9) 0.0202(3) Uani 1 1 d . . . . .
N1 N 0.5742(3) 0.3371(2) 0.1902(2) 0.0219(7) Uani 1 1 d . . . . .
N2 N 0.6785(3) 0.1814(2) 0.3863(2) 0.0228(7) Uani 1 1 d . . . . .
N3 N 0.8360(3) 0.3594(2) 0.2295(3) 0.0236(8) Uani 1 1 d . . . . .
N4 N 0.6306(3) 0.3777(2) 0.3401(2) 0.0213(7) Uani 1 1 d . . . . .
C1 C 0.5047(3) 0.3866(3) 0.3366(3) 0.0224(9) Uani 1 1 d . . . . .
C2 C 0.4173(3) 0.4092(3) 0.4082(3) 0.0290(10) Uani 1 1 d . . . . .
H2 H 0.4368 0.4180 0.4658 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2992(4) 0.4194(3) 0.3960(3) 0.0322(10) Uani 1 1 d . . . . .
H3 H 0.2381 0.4350 0.4452 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2730(4) 0.4068(3) 0.3123(4) 0.0333(11) Uani 1 1 d . . . . .
H4 H 0.1931 0.4151 0.3034 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3602(3) 0.3821(3) 0.2398(3) 0.0284(10) Uani 1 1 d . . . . .
H5 H 0.3395 0.3738 0.1825 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4795(3) 0.3693(3) 0.2515(3) 0.0231(9) Uani 1 1 d . . . . .
C7 C 0.5474(3) 0.3213(3) 0.1023(3) 0.0254(9) Uani 1 1 d . . . . .
H7A H 0.5277 0.3875 0.0521 0.030 Uiso 1 1 calc R U . . .
H7B H 0.4776 0.2799 0.1239 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5962(4) 0.1875(3) -0.0138(3) 0.0329(10) Uani 1 1 d . . . . .
H8 H 0.5354 0.1490 0.0437 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5278(4) 0.2534(4) -0.0969(4) 0.0483(13) Uani 1 1 d . . . . .
H9A H 0.5835 0.2879 -0.1586 0.072 Uiso 1 1 calc R U . . .
H9B H 0.4764 0.3038 -0.0731 0.072 Uiso 1 1 calc R U . . .
H9C H 0.4797 0.2108 -0.1125 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6787(4) 0.1070(4) -0.0469(4) 0.0493(14) Uani 1 1 d . . . . .
H10A H 0.6316 0.0590 -0.0556 0.074 Uiso 1 1 calc R U . . .
H10B H 0.7265 0.0707 0.0053 0.074 Uiso 1 1 calc R U . . .
H10C H 0.7307 0.1398 -0.1117 0.074 Uiso 1 1 calc R U . . .
C11 C 0.7334(4) 0.3658(3) -0.0702(3) 0.0309(10) Uani 1 1 d . . . . .
H11 H 0.6671 0.3984 -0.1076 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7733(4) 0.4452(3) -0.0352(4) 0.0390(11) Uani 1 1 d . . . . .
H12A H 0.8022 0.5031 -0.0949 0.059 Uiso 1 1 calc R U . . .
H12B H 0.8367 0.4152 0.0038 0.059 Uiso 1 1 calc R U . . .
H12C H 0.7064 0.4680 0.0079 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8324(4) 0.3346(4) -0.1454(3) 0.0444(13) Uani 1 1 d . . . . .
H13A H 0.8010 0.2922 -0.1744 0.067 Uiso 1 1 calc R U . . .
H13B H 0.8958 0.2963 -0.1096 0.067 Uiso 1 1 calc R U . . .
H13C H 0.8636 0.3952 -0.2003 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6581(3) 0.3227(3) 0.4419(3) 0.0212(9) Uani 1 1 d . . . . .
C15 C 0.6651(4) 0.3696(3) 0.5108(3) 0.0301(10) Uani 1 1 d . . . . .
H15 H 0.6548 0.4412 0.4921 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6874(4) 0.3111(3) 0.6073(3) 0.0347(11) Uani 1 1 d . . . . .
H16 H 0.6913 0.3422 0.6554 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7036(4) 0.2076(4) 0.6324(3) 0.0359(11) Uani 1 1 d . . . . .
H17 H 0.7186 0.1677 0.6983 0.043 Uiso 1 1 calc R U . . .
C18 C 0.6985(4) 0.1599(3) 0.5629(3) 0.0306(10) Uani 1 1 d . . . . .
H18 H 0.7091 0.0883 0.5825 0.037 Uiso 1 1 calc R U . . .
C19 C 0.6777(3) 0.2171(3) 0.4643(3) 0.0239(9) Uani 1 1 d . . . . .
C20 C 0.6946(4) 0.0722(3) 0.4092(3) 0.0273(10) Uani 1 1 d . . . . .
H20A H 0.6262 0.0385 0.4594 0.033 Uiso 1 1 calc R U . . .
H20B H 0.7666 0.0463 0.4391 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8017(4) -0.0769(3) 0.3198(4) 0.0406(12) Uani 1 1 d . . . . .
H21 H 0.8699 -0.0635 0.3449 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7435(5) -0.1679(4) 0.4060(4) 0.0551(15) Uani 1 1 d . . . . .
H22A H 0.6797 -0.1887 0.3836 0.083 Uiso 1 1 calc R U . . .
H22B H 0.7111 -0.1488 0.4664 0.083 Uiso 1 1 calc R U . . .
H22C H 0.8025 -0.2243 0.4228 0.083 Uiso 1 1 calc R U . . .
C23 C 0.8561(5) -0.1020(4) 0.2227(4) 0.0600(16) Uani 1 1 d . . . . .
H23A H 0.7939 -0.1208 0.1970 0.090 Uiso 1 1 calc R U . . .
H23B H 0.9151 -0.1585 0.2386 0.090 Uiso 1 1 calc R U . . .
H23C H 0.8939 -0.0426 0.1706 0.090 Uiso 1 1 calc R U . . .
C24 C 0.5576(4) 0.0023(3) 0.3074(3) 0.0353(11) Uani 1 1 d . . . . .
H24 H 0.5418 -0.0522 0.3755 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4655(4) 0.0901(4) 0.3101(4) 0.0440(13) Uani 1 1 d . . . . .
H25A H 0.4743 0.1429 0.2427 0.066 Uiso 1 1 calc R U . . .
H25B H 0.4776 0.1182 0.3606 0.066 Uiso 1 1 calc R U . . .
H25C H 0.3860 0.0650 0.3288 0.066 Uiso 1 1 calc R U . . .
C26 C 0.5457(5) -0.0431(4) 0.2273(4) 0.0540(15) Uani 1 1 d . . . . .
H26A H 0.4619 -0.0482 0.2286 0.081 Uiso 1 1 calc R U . . .
H26B H 0.5856 -0.1107 0.2426 0.081 Uiso 1 1 calc R U . . .
H26C H 0.5819 0.0005 0.1595 0.081 Uiso 1 1 calc R U . . .
C27 C 0.6923(3) 0.4715(3) 0.2858(3) 0.0226(9) Uani 1 1 d . . . . .
C28 C 0.6468(4) 0.5652(3) 0.2891(3) 0.0276(10) Uani 1 1 d . . . . .
H28 H 0.5698 0.5727 0.3261 0.033 Uiso 1 1 calc R U . . .
C29 C 0.7156(4) 0.6493(3) 0.2373(3) 0.0321(10) Uani 1 1 d . . . . .
H29 H 0.6857 0.7146 0.2386 0.038 Uiso 1 1 calc R U . . .
C30 C 0.8265(4) 0.6364(3) 0.1847(3) 0.0325(10) Uani 1 1 d . . . . .
H30 H 0.8738 0.6932 0.1512 0.039 Uiso 1 1 calc R U . . .
C31 C 0.8719(4) 0.5425(3) 0.1789(3) 0.0298(10) Uani 1 1 d . . . . .
H31 H 0.9484 0.5363 0.1406 0.036 Uiso 1 1 calc R U . . .
C32 C 0.8045(3) 0.4571(3) 0.2297(3) 0.0227(9) Uani 1 1 d . . . . .
C33 C 0.9551(3) 0.3384(3) 0.1809(3) 0.0256(9) Uani 1 1 d . . . . .
H33A H 1.0136 0.3540 0.2138 0.031 Uiso 1 1 calc R U . . .
H33B H 0.9688 0.3809 0.1078 0.031 Uiso 1 1 calc R U . . .
C34 C 1.1029(4) 0.2032(4) 0.0947(4) 0.0368(11) Uani 1 1 d . . . . .
H34 H 1.0845 0.2595 0.0327 0.044 Uiso 1 1 calc R U . . .
C35 C 1.2196(4) 0.2302(5) 0.1103(5) 0.0654(17) Uani 1 1 d . . . . .
H35A H 1.2743 0.2508 0.0448 0.098 Uiso 1 1 calc R U . . .
H35B H 1.2543 0.1710 0.1585 0.098 Uiso 1 1 calc R U . . .
H35C H 1.2047 0.2859 0.1375 0.098 Uiso 1 1 calc R U . . .
C36 C 1.1186(5) 0.1084(4) 0.0643(5) 0.0602(16) Uani 1 1 d . . . . .
H36A H 1.1832 0.1166 0.0057 0.090 Uiso 1 1 calc R U . . .
H36B H 1.0454 0.0988 0.0460 0.090 Uiso 1 1 calc R U . . .
H36C H 1.1372 0.0493 0.1217 0.090 Uiso 1 1 calc R U . . .
H1 H 0.881(4) 0.256(3) 0.056(3) 0.049(13) Uiso 1 1 d . . . . .
C37 C 1.055(2) 0.160(2) 0.2987(18) 0.0351(16) Uani 0.208(9) 1 d D . P A 1
H37 H 1.1271 0.2004 0.2732 0.042 Uiso 0.208(9) 1 calc R U P A 1
C38 C 0.986(3) 0.188(2) 0.3912(18) 0.053(2) Uani 0.208(9) 1 d D . P A 1
H38A H 1.0128 0.1421 0.4533 0.079 Uiso 0.208(9) 1 calc R U P A 1
H38B H 0.9013 0.1808 0.3975 0.079 Uiso 0.208(9) 1 calc R U P A 1
H38C H 0.9994 0.2577 0.3816 0.079 Uiso 0.208(9) 1 calc R U P A 1
C39 C 1.100(5) 0.048(3) 0.329(5) 0.054(3) Uani 0.208(9) 1 d D . P A 1
H39A H 1.0522 0.0089 0.3939 0.080 Uiso 0.208(9) 1 calc R U P A 1
H39B H 1.1827 0.0421 0.3366 0.080 Uiso 0.208(9) 1 calc R U P A 1
H39C H 1.0933 0.0210 0.2760 0.080 Uiso 0.208(9) 1 calc R U P A 1
C37' C 1.0060(7) 0.1355(5) 0.3269(6) 0.0351(16) Uani 0.792(9) 1 d D . P A 2
H37' H 0.9281 0.1185 0.3733 0.042 Uiso 0.792(9) 1 calc R U P A 2
C38' C 1.0662(8) 0.1975(5) 0.3708(5) 0.053(2) Uani 0.792(9) 1 d D . P A 2
H38D H 1.0715 0.1583 0.4420 0.079 Uiso 0.792(9) 1 calc R U P A 2
H38E H 1.0196 0.2609 0.3673 0.079 Uiso 0.792(9) 1 calc R U P A 2
H38F H 1.1457 0.2125 0.3309 0.079 Uiso 0.792(9) 1 calc R U P A 2
C39' C 1.0734(10) 0.0332(7) 0.3325(12) 0.054(3) Uani 0.792(9) 1 d D . P A 2
H39D H 1.0851 -0.0037 0.4026 0.080 Uiso 0.792(9) 1 calc R U P A 2
H39E H 1.1504 0.0451 0.2870 0.080 Uiso 0.792(9) 1 calc R U P A 2
H39F H 1.0277 -0.0068 0.3115 0.080 Uiso 0.792(9) 1 calc R U P A 2
C40 C -0.0150(17) 0.5843(13) 0.4028(16) 0.039(3) Uani 0.5 1 d G U P B -1
H40 H -0.0307 0.6311 0.3394 0.047 Uiso 0.5 1 calc R U P B -1
C41 C -0.0396(16) 0.4833(13) 0.4316(16) 0.037(3) Uani 0.5 1 d G U P B -1
H41 H -0.0722 0.4610 0.3880 0.044 Uiso 0.5 1 calc R U P B -1
C42 C -0.0167(16) 0.4149(12) 0.5243(16) 0.043(3) Uani 0.5 1 d G U P B -1
H42 H -0.0335 0.3458 0.5440 0.051 Uiso 0.5 1 calc R U P B -1
C43 C 0.0310(17) 0.4475(13) 0.5882(16) 0.039(3) Uani 0.5 1 d G U P B -1
H43 H 0.0467 0.4007 0.6515 0.047 Uiso 0.5 1 calc R U P B -1
C44 C 0.0556(17) 0.5485(13) 0.5593(16) 0.037(3) Uani 0.5 1 d G U P B -1
H44 H 0.0881 0.5708 0.6030 0.044 Uiso 0.5 1 calc R U P B -1
C45 C 0.0326(18) 0.6169(13) 0.4667(17) 0.043(3) Uani 0.5 1 d G U P B -1
H45 H 0.0494 0.6860 0.4470 0.051 Uiso 0.5 1 calc R U P B -1


_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 P1 2.2949(14) . ?
Rh1 P3 2.3056(15) . ?
Rh1 P2 2.3511(14) . ?
Rh1 Al1 2.4974(14) . ?
P1 C7 1.848(4) . ?
P1 C11 1.857(4) . ?
P1 C8 1.867(4) . ?
P2 C20 1.845(4) . ?
P2 C24 1.858(4) . ?
P2 C21 1.867(4) . ?
P3 C37 1.84(3) . ?
P3 C34 1.852(5) . ?
P3 C33 1.856(4) . ?
P3 C37' 1.898(7) . ?
Al1 N1 1.889(3) . ?
Al1 N3 1.892(3) . ?
Al1 N2 1.895(3) . ?
Al1 N4 2.140(3) . ?
N1 C6 1.390(5) . ?
N1 C7 1.452(5) . ?
N2 C19 1.377(5) . ?
N2 C20 1.458(5) . ?
N3 C32 1.387(5) . ?
N3 C33 1.454(5) . ?
N4 C1 1.462(5) . ?
N4 C27 1.466(5) . ?
N4 C14 1.466(5) . ?
C1 C2 1.373(5) . ?
C1 C6 1.415(5) . ?
C2 C3 1.402(5) . ?
C3 C4 1.370(6) . ?
C4 C5 1.393(6) . ?
C5 C6 1.412(5) . ?
C8 C9 1.529(6) . ?
C8 C10 1.536(6) . ?
C11 C13 1.533(6) . ?
C11 C12 1.539(6) . ?
C14 C15 1.390(5) . ?
C14 C19 1.412(5) . ?
C15 C16 1.392(6) . ?
C16 C17 1.378(6) . ?
C17 C18 1.400(6) . ?
C18 C19 1.407(6) . ?
C21 C22 1.538(7) . ?
C21 C23 1.539(7) . ?
C24 C26 1.535(6) . ?
C24 C25 1.540(6) . ?
C27 C28 1.379(5) . ?
C27 C32 1.409(5) . ?
C28 C29 1.401(6) . ?
C29 C30 1.371(6) . ?
C30 C31 1.391(6) . ?
C31 C32 1.405(6) . ?
C34 C36 1.532(6) . ?
C34 C35 1.533(6) . ?
C37 C38 1.542(18) . ?
C37 C39 1.545(18) . ?
C37' C39' 1.541(8) . ?
C37' C38' 1.545(8) . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?

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
P1 Rh1 P3 139.39(5) . . ?
P1 Rh1 P2 110.52(5) . . ?
P3 Rh1 P2 106.76(5) . . ?
P1 Rh1 Al1 86.17(5) . . ?
P3 Rh1 Al1 83.03(5) . . ?
P2 Rh1 Al1 82.75(6) . . ?
C7 P1 C11 100.28(19) . . ?
C7 P1 C8 101.13(19) . . ?
C11 P1 C8 103.8(2) . . ?
C7 P1 Rh1 112.08(13) . . ?
C11 P1 Rh1 115.43(14) . . ?
C8 P1 Rh1 121.29(15) . . ?
C20 P2 C24 100.0(2) . . ?
C20 P2 C21 101.1(2) . . ?
C24 P2 C21 103.8(2) . . ?
C20 P2 Rh1 110.50(14) . . ?
C24 P2 Rh1 126.01(15) . . ?
C21 P2 Rh1 112.15(16) . . ?
C37 P3 C34 94.1(8) . . ?
C37 P3 C33 96.8(9) . . ?
C34 P3 C33 100.1(2) . . ?
C34 P3 C37' 111.3(3) . . ?
C33 P3 C37' 104.3(2) . . ?
C37 P3 Rh1 142.2(9) . . ?
C34 P3 Rh1 112.07(15) . . ?
C33 P3 Rh1 104.49(13) . . ?
C37' P3 Rh1 121.7(2) . . ?
N1 Al1 N3 120.33(16) . . ?
N1 Al1 N2 118.14(15) . . ?
N3 Al1 N2 114.14(15) . . ?
N1 Al1 N4 81.26(13) . . ?
N3 Al1 N4 80.16(14) . . ?
N2 Al1 N4 81.25(14) . . ?
N1 Al1 Rh1 99.91(11) . . ?
N3 Al1 Rh1 96.79(11) . . ?
N2 Al1 Rh1 100.62(11) . . ?
N4 Al1 Rh1 176.90(10) . . ?
C6 N1 C7 116.0(3) . . ?
C6 N1 Al1 114.0(3) . . ?
C7 N1 Al1 126.9(2) . . ?
C19 N2 C20 117.3(3) . . ?
C19 N2 Al1 114.2(3) . . ?
C20 N2 Al1 125.7(3) . . ?
C32 N3 C33 118.2(3) . . ?
C32 N3 Al1 113.7(2) . . ?
C33 N3 Al1 125.1(3) . . ?
C1 N4 C27 114.8(3) . . ?
C1 N4 C14 113.9(3) . . ?
C27 N4 C14 114.1(3) . . ?
C1 N4 Al1 104.3(2) . . ?
C27 N4 Al1 104.1(2) . . ?
C14 N4 Al1 103.9(2) . . ?
C2 C1 C6 122.1(4) . . ?
C2 C1 N4 124.2(4) . . ?
C6 C1 N4 113.7(3) . . ?
C1 C2 C3 119.8(4) . . ?
C4 C3 C2 119.2(4) . . ?
C3 C4 C5 121.8(4) . . ?
C4 C5 C6 120.0(4) . . ?
N1 C6 C5 126.3(4) . . ?
N1 C6 C1 116.6(3) . . ?
C5 C6 C1 117.0(3) . . ?
N1 C7 P1 111.2(3) . . ?
C9 C8 C10 111.9(4) . . ?
C9 C8 P1 115.8(3) . . ?
C10 C8 P1 111.8(3) . . ?
C13 C11 C12 111.3(4) . . ?
C13 C11 P1 113.2(3) . . ?
C12 C11 P1 110.4(3) . . ?
C15 C14 C19 122.5(4) . . ?
C15 C14 N4 123.3(4) . . ?
C19 C14 N4 114.2(3) . . ?
C14 C15 C16 119.5(4) . . ?
C17 C16 C15 119.3(4) . . ?
C16 C17 C18 121.5(4) . . ?
C17 C18 C19 120.5(4) . . ?
N2 C19 C18 126.7(4) . . ?
N2 C19 C14 116.6(3) . . ?
C18 C19 C14 116.6(4) . . ?
N2 C20 P2 109.3(3) . . ?
C22 C21 C23 112.3(4) . . ?
C22 C21 P2 115.5(3) . . ?
C23 C21 P2 111.6(4) . . ?
C26 C24 C25 112.1(4) . . ?
C26 C24 P2 112.9(3) . . ?
C25 C24 P2 110.1(3) . . ?
C28 C27 C32 122.5(4) . . ?
C28 C27 N4 124.0(4) . . ?
C32 C27 N4 113.4(3) . . ?
C27 C28 C29 119.2(4) . . ?
C30 C29 C28 119.2(4) . . ?
C29 C30 C31 122.0(4) . . ?
C30 C31 C32 120.0(4) . . ?
N3 C32 C31 126.9(4) . . ?
N3 C32 C27 116.0(3) . . ?
C31 C32 C27 117.1(4) . . ?
N3 C33 P3 108.1(3) . . ?
C36 C34 C35 111.7(4) . . ?
C36 C34 P3 112.9(3) . . ?
C35 C34 P3 117.4(3) . . ?
C38 C37 C39 112(2) . . ?
C38 C37 P3 110.8(18) . . ?
C39 C37 P3 115(3) . . ?
C39' C37' C38' 112.2(6) . . ?
C39' C37' P3 109.9(7) . . ?
C38' C37' P3 116.7(5) . . ?
C41 C40 C45 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C40 120.0 . . ?

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
N3 Al1 N1 C6 -99.4(3) . . . . ?
N2 Al1 N1 C6 48.8(3) . . . . ?
N4 Al1 N1 C6 -26.3(3) . . . . ?
Rh1 Al1 N1 C6 156.6(3) . . . . ?
N3 Al1 N1 C7 101.6(3) . . . . ?
N2 Al1 N1 C7 -110.1(3) . . . . ?
N4 Al1 N1 C7 174.8(3) . . . . ?
Rh1 Al1 N1 C7 -2.3(3) . . . . ?
N1 Al1 N2 C19 -101.3(3) . . . . ?
N3 Al1 N2 C19 48.8(3) . . . . ?
N4 Al1 N2 C19 -26.2(3) . . . . ?
Rh1 Al1 N2 C19 151.3(2) . . . . ?
N1 Al1 N2 C20 98.4(3) . . . . ?
N3 Al1 N2 C20 -111.5(3) . . . . ?
N4 Al1 N2 C20 173.5(3) . . . . ?
Rh1 Al1 N2 C20 -9.0(3) . . . . ?
N1 Al1 N3 C32 43.4(3) . . . . ?
N2 Al1 N3 C32 -106.0(3) . . . . ?
N4 Al1 N3 C32 -30.3(3) . . . . ?
Rh1 Al1 N3 C32 149.1(3) . . . . ?
N1 Al1 N3 C33 -116.2(3) . . . . ?
N2 Al1 N3 C33 94.3(3) . . . . ?
N4 Al1 N3 C33 170.0(3) . . . . ?
Rh1 Al1 N3 C33 -10.5(3) . . . . ?
C27 N4 C1 C2 -91.5(5) . . . . ?
C14 N4 C1 C2 42.7(5) . . . . ?
Al1 N4 C1 C2 155.3(4) . . . . ?
C27 N4 C1 C6 88.7(4) . . . . ?
C14 N4 C1 C6 -137.1(3) . . . . ?
Al1 N4 C1 C6 -24.5(4) . . . . ?
C6 C1 C2 C3 -2.3(6) . . . . ?
N4 C1 C2 C3 177.8(4) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C7 N1 C6 C5 4.0(6) . . . . ?
Al1 N1 C6 C5 -157.3(3) . . . . ?
C7 N1 C6 C1 -179.0(3) . . . . ?
Al1 N1 C6 C1 19.7(4) . . . . ?
C4 C5 C6 N1 174.6(4) . . . . ?
C4 C5 C6 C1 -2.4(6) . . . . ?
C2 C1 C6 N1 -173.7(4) . . . . ?
N4 C1 C6 N1 6.1(5) . . . . ?
C2 C1 C6 C5 3.6(6) . . . . ?
N4 C1 C6 C5 -176.6(3) . . . . ?
C6 N1 C7 P1 -169.6(3) . . . . ?
Al1 N1 C7 P1 -11.1(4) . . . . ?
C11 P1 C7 N1 -102.7(3) . . . . ?
C8 P1 C7 N1 150.9(3) . . . . ?
Rh1 P1 C7 N1 20.3(3) . . . . ?
C7 P1 C8 C9 64.2(4) . . . . ?
C11 P1 C8 C9 -39.5(4) . . . . ?
Rh1 P1 C8 C9 -171.2(3) . . . . ?
C7 P1 C8 C10 -166.2(3) . . . . ?
C11 P1 C8 C10 90.2(4) . . . . ?
Rh1 P1 C8 C10 -41.6(4) . . . . ?
C7 P1 C11 C13 -172.7(3) . . . . ?
C8 P1 C11 C13 -68.4(3) . . . . ?
Rh1 P1 C11 C13 66.7(3) . . . . ?
C7 P1 C11 C12 61.7(3) . . . . ?
C8 P1 C11 C12 165.9(3) . . . . ?
Rh1 P1 C11 C12 -58.9(3) . . . . ?
C1 N4 C14 C15 -91.2(4) . . . . ?
C27 N4 C14 C15 43.3(5) . . . . ?
Al1 N4 C14 C15 156.0(3) . . . . ?
C1 N4 C14 C19 89.2(4) . . . . ?
C27 N4 C14 C19 -136.3(3) . . . . ?
Al1 N4 C14 C19 -23.6(4) . . . . ?
C19 C14 C15 C16 -2.8(6) . . . . ?
N4 C14 C15 C16 177.6(4) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C16 C17 C18 C19 0.7(7) . . . . ?
C20 N2 C19 C18 4.4(6) . . . . ?
Al1 N2 C19 C18 -157.7(3) . . . . ?
C20 N2 C19 C14 -177.9(3) . . . . ?
Al1 N2 C19 C14 20.0(4) . . . . ?
C17 C18 C19 N2 175.2(4) . . . . ?
C17 C18 C19 C14 -2.5(6) . . . . ?
C15 C14 C19 N2 -174.4(4) . . . . ?
N4 C14 C19 N2 5.2(5) . . . . ?
C15 C14 C19 C18 3.6(6) . . . . ?
N4 C14 C19 C18 -176.8(3) . . . . ?
C19 N2 C20 P2 -174.0(3) . . . . ?
Al1 N2 C20 P2 -14.3(4) . . . . ?
C24 P2 C20 N2 -101.9(3) . . . . ?
C21 P2 C20 N2 151.7(3) . . . . ?
Rh1 P2 C20 N2 32.8(3) . . . . ?
C20 P2 C21 C22 66.3(4) . . . . ?
C24 P2 C21 C22 -37.0(4) . . . . ?
Rh1 P2 C21 C22 -175.9(3) . . . . ?
C20 P2 C21 C23 -163.8(4) . . . . ?
C24 P2 C21 C23 92.9(4) . . . . ?
Rh1 P2 C21 C23 -46.0(4) . . . . ?
C20 P2 C24 C26 -171.0(4) . . . . ?
C21 P2 C24 C26 -66.8(4) . . . . ?
Rh1 P2 C24 C26 64.4(4) . . . . ?
C20 P2 C24 C25 62.9(3) . . . . ?
C21 P2 C24 C25 167.1(3) . . . . ?
Rh1 P2 C24 C25 -61.7(4) . . . . ?
C1 N4 C27 C28 42.1(5) . . . . ?
C14 N4 C27 C28 -92.0(4) . . . . ?
Al1 N4 C27 C28 155.4(3) . . . . ?
C1 N4 C27 C32 -138.5(3) . . . . ?
C14 N4 C27 C32 87.4(4) . . . . ?
Al1 N4 C27 C32 -25.2(4) . . . . ?
C32 C27 C28 C29 -1.9(6) . . . . ?
N4 C27 C28 C29 177.5(4) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C28 C29 C30 C31 1.7(7) . . . . ?
C29 C30 C31 C32 -1.4(7) . . . . ?
C33 N3 C32 C31 6.7(6) . . . . ?
Al1 N3 C32 C31 -154.5(3) . . . . ?
C33 N3 C32 C27 -174.3(3) . . . . ?
Al1 N3 C32 C27 24.5(4) . . . . ?
C30 C31 C32 N3 178.5(4) . . . . ?
C30 C31 C32 C27 -0.5(6) . . . . ?
C28 C27 C32 N3 -176.9(4) . . . . ?
N4 C27 C32 N3 3.6(5) . . . . ?
C28 C27 C32 C31 2.2(6) . . . . ?
N4 C27 C32 C31 -177.3(3) . . . . ?
C32 N3 C33 P3 179.3(3) . . . . ?
Al1 N3 C33 P3 -21.9(4) . . . . ?
C37 P3 C33 N3 -102.4(8) . . . . ?
C34 P3 C33 N3 162.2(3) . . . . ?
C37' P3 C33 N3 -82.6(4) . . . . ?
Rh1 P3 C33 N3 46.1(3) . . . . ?
C37 P3 C34 C36 99.4(10) . . . . ?
C33 P3 C34 C36 -163.0(4) . . . . ?
C37' P3 C34 C36 87.3(4) . . . . ?
Rh1 P3 C34 C36 -52.7(4) . . . . ?
C37 P3 C34 C35 -32.8(10) . . . . ?
C33 P3 C34 C35 64.9(4) . . . . ?
C37' P3 C34 C35 -44.9(5) . . . . ?
Rh1 P3 C34 C35 175.1(3) . . . . ?
C34 P3 C37 C38 158(2) . . . . ?
C33 P3 C37 C38 58(2) . . . . ?
Rh1 P3 C37 C38 -67(3) . . . . ?
C34 P3 C37 C39 -74(3) . . . . ?
C33 P3 C37 C39 -174(3) . . . . ?
Rh1 P3 C37 C39 61(3) . . . . ?
C34 P3 C37' C39' -48.3(6) . . . . ?
C33 P3 C37' C39' -155.3(6) . . . . ?
Rh1 P3 C37' C39' 87.3(6) . . . . ?
C34 P3 C37' C38' 80.9(7) . . . . ?
C33 P3 C37' C38' -26.1(7) . . . . ?
Rh1 P3 C37' C38' -143.6(6) . . . . ?
C45 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C41 C40 C45 C44 0.0 . . . . ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.098




# start Validation Reply Form
_vrf_PLAT250_16232_Complex_1-H   
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 6.4 Note
RESPONSE: This is mainly a result of the benzene that is disordered
over the inversion center. Despite being modeled the same way as the
other benzene molecules over the crystallographic inversion centers,
the result gives a larger average ratio for the anisotropic
displacement parameters than the other complexes. However, the AlRh-H
complex gives an average ratio of anisotropic displacement parameters
that are comparable to the other complexes in the series (see
PLAT220_16232_Complex_1-H alert below).
;
_vrf_PLAT220_16232_Complex_1-H   
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        3.1 Ratio
RESPONSE: The large thermal motion of the complex manifests itself in the
solid-state structure, especially in the isopropyl groups on the phosphine.
The disorder for one isopropyl group was modeled. However, the anisotropic
displacement parameters describe the rest of the thermal motion
sufficiently.
;
_vrf_PLAT911_16232_Complex_1-H   
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600         22 Report
RESPONSE: Some of the higher resolution reflections were simply not
observed in the experiment. In spite of this, the data completeness is 98.9%.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene, hexanes'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_16250_Complex-1-CH3
_database_code_depnum_ccdc_archive 'CCDC 1523220'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            16250_Complex-1-CH3
_chemical_melting_point          ?
_chemical_formula_moiety         'C42.89 H65.68 Al Cl0.11 N4 P3 Rh, 0.5(C6 H6)'
_chemical_formula_sum            'C42.89 H65.68 Al Cl0.11 N4 P3 Rh'
_chemical_formula_weight         863.98

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.3599(3)
_cell_length_b                   13.5401(3)
_cell_length_c                   14.2951(3)
_cell_angle_alpha                67.2469(11)
_cell_angle_beta                 81.6400(11)
_cell_angle_gamma                76.0822(12)
_cell_volume                     2137.74(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      3.3585
_cell_measurement_theta_max      74.5765

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   0.6210
_exptl_transmission_factor_max   0.7538
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    4.811
_shelx_estimated_absorpt_T_min   0.446
_shelx_estimated_absorpt_T_max   0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\^I1/4S Cu-microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44289
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.358
_diffrn_reflns_theta_max         74.637
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8694
_reflns_number_gt                7966
_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       'APEX3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Shelxle-2014 (Sheldrick, 2014)'
_computing_publication_material  ?
_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)+(0.0641P)²+4.0068P] 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         8694
_refine_ls_number_parameters     489
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.062
_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 0.31163(2) 0.11851(2) 0.68682(2) 0.01853(8) Uani 1 1 d D . . . .
P1 P 0.15880(7) 0.03814(7) 0.74234(6) 0.02096(16) Uani 1 1 d . . . . .
P2 P 0.24817(7) 0.26743(7) 0.54841(6) 0.02184(17) Uani 1 1 d . . . . .
P3 P 0.46212(6) 0.17375(6) 0.72461(6) 0.01957(16) Uani 1 1 d . . . . .
Al1 Al 0.20180(7) 0.25476(7) 0.76581(6) 0.01729(18) Uani 1 1 d . . . . .
N1 N 0.0623(2) 0.2133(2) 0.7932(2) 0.0212(5) Uani 1 1 d . . . . .
N2 N 0.1981(2) 0.3922(2) 0.65934(19) 0.0207(5) Uani 1 1 d . . . . .
N3 N 0.3089(2) 0.2148(2) 0.86290(19) 0.0201(5) Uani 1 1 d . . . . .
N4 N 0.1225(2) 0.3577(2) 0.84891(18) 0.0182(5) Uani 1 1 d . . . . .
C1 C 0.0026(3) 0.3669(3) 0.8452(2) 0.0203(6) Uani 1 1 d . . . . .
C2 C -0.0776(3) 0.4451(3) 0.8688(2) 0.0255(7) Uani 1 1 d . . . . .
H2 H -0.0558 0.4992 0.8847 0.031 Uiso 1 1 calc R U . . .
C3 C -0.1899(3) 0.4456(3) 0.8695(3) 0.0310(8) Uani 1 1 d . . . . .
H3 H -0.2454 0.4984 0.8875 0.037 Uiso 1 1 calc R U . . .
C4 C -0.2195(3) 0.3675(3) 0.8436(3) 0.0337(8) Uani 1 1 d . . . . .
H4 H -0.2962 0.3667 0.8445 0.040 Uiso 1 1 calc R U . . .
C5 C -0.1390(3) 0.2901(3) 0.8164(3) 0.0287(7) Uani 1 1 d . . . . .
H5 H -0.1617 0.2391 0.7967 0.034 Uiso 1 1 calc R U . . .
C6 C -0.0248(3) 0.2868(3) 0.8176(2) 0.0226(6) Uani 1 1 d . . . . .
C7 C 0.0317(3) 0.1337(3) 0.7624(3) 0.0254(7) Uani 1 1 d . . . . .
H7A H -0.0081 0.1716 0.6987 0.030 Uiso 1 1 calc R U . . .
H7B H -0.0190 0.0927 0.8156 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1687(3) -0.0727(3) 0.8711(2) 0.0272(7) Uani 1 1 d . . . . .
H8 H 0.2344 -0.1309 0.8668 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1930(4) -0.0310(3) 0.9498(3) 0.0354(8) Uani 1 1 d . . . . .
H9A H 0.2045 -0.0918 1.0152 0.053 Uiso 1 1 calc R U . . .
H9B H 0.1296 0.0254 0.9574 0.053 Uiso 1 1 calc R U . . .
H9C H 0.2603 0.0001 0.9271 0.053 Uiso 1 1 calc R U . . .
C10 C 0.0667(3) -0.1276(3) 0.9082(3) 0.0370(8) Uani 1 1 d . . . . .
H10A H 0.0011 -0.0741 0.9176 0.055 Uiso 1 1 calc R U . . .
H10B H 0.0815 -0.1888 0.9730 0.055 Uiso 1 1 calc R U . . .
H10C H 0.0526 -0.1548 0.8577 0.055 Uiso 1 1 calc R U . . .
C11 C 0.1193(3) -0.0372(3) 0.6696(3) 0.0322(8) Uani 1 1 d . . . . .
H11 H 0.1340 -0.1159 0.7154 0.039 Uiso 1 1 calc R U . . .
C12 C -0.0041(3) -0.0095(4) 0.6478(3) 0.0402(9) Uani 1 1 d . . . . .
H12A H -0.0501 -0.0168 0.7112 0.060 Uiso 1 1 calc R U . . .
H12B H -0.0185 -0.0597 0.6189 0.060 Uiso 1 1 calc R U . . .
H12C H -0.0230 0.0659 0.5993 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1955(3) -0.0317(3) 0.5748(3) 0.0339(8) Uani 1 1 d . . . . .
H13A H 0.2736 -0.0540 0.5928 0.051 Uiso 1 1 calc R U . . .
H13B H 0.1824 0.0433 0.5250 0.051 Uiso 1 1 calc R U . . .
H13C H 0.1796 -0.0810 0.5456 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1596(2) 0.4613(3) 0.7924(2) 0.0202(6) Uani 1 1 d . . . . .
C15 C 0.1608(3) 0.5372(3) 0.8341(3) 0.0263(7) Uani 1 1 d . . . . .
H15 H 0.1387 0.5231 0.9038 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1946(3) 0.6350(3) 0.7733(3) 0.0331(8) Uani 1 1 d . . . . .
H16 H 0.1956 0.6880 0.8013 0.040 Uiso 1 1 calc R U . . .
C17 C 0.2263(3) 0.6538(3) 0.6724(3) 0.0327(8) Uani 1 1 d . . . . .
H17 H 0.2483 0.7208 0.6310 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2270(3) 0.5774(3) 0.6299(2) 0.0263(7) Uani 1 1 d . . . . .
H18 H 0.2495 0.5923 0.5602 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1945(3) 0.4776(3) 0.6898(2) 0.0213(6) Uani 1 1 d . . . . .
C20 C 0.2325(3) 0.4042(3) 0.5547(2) 0.0227(6) Uani 1 1 d . . . . .
H20A H 0.3042 0.4295 0.5347 0.027 Uiso 1 1 calc R U . . .
H20B H 0.1754 0.4581 0.5085 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3654(3) 0.2674(3) 0.4505(3) 0.0311(8) Uani 1 1 d . . . . .
H21 H 0.4306 0.2722 0.4814 0.037 Uiso 1 1 calc R U . . .
C22 C 0.3556(4) 0.3650(3) 0.3495(3) 0.0439(10) Uani 1 1 d . . . . .
H22A H 0.3227 0.4324 0.3624 0.066 Uiso 1 1 calc R U . . .
H22B H 0.3080 0.3551 0.3060 0.066 Uiso 1 1 calc R U . . .
H22C H 0.4300 0.3700 0.3155 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4007(4) 0.1584(3) 0.4343(3) 0.0414(9) Uani 1 1 d . . . . .
H23A H 0.4118 0.0982 0.5002 0.062 Uiso 1 1 calc R U . . .
H23B H 0.4707 0.1578 0.3920 0.062 Uiso 1 1 calc R U . . .
H23C H 0.3424 0.1495 0.4003 0.062 Uiso 1 1 calc R U . . .
C24 C 0.1132(3) 0.2721(3) 0.4992(3) 0.0325(8) Uani 1 1 d . . . . .
H24 H 0.0976 0.1968 0.5349 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1112(4) 0.2944(5) 0.3870(3) 0.0559(13) Uani 1 1 d . . . . .
H25A H 0.0381 0.2891 0.3726 0.084 Uiso 1 1 calc R U . . .
H25B H 0.1695 0.2405 0.3686 0.084 Uiso 1 1 calc R U . . .
H25C H 0.1249 0.3680 0.3471 0.084 Uiso 1 1 calc R U . . .
C26 C 0.0159(3) 0.3462(3) 0.5315(3) 0.0330(8) Uani 1 1 d . . . . .
H26A H 0.0245 0.3394 0.6010 0.049 Uiso 1 1 calc R U . . .
H26B H -0.0539 0.3251 0.5292 0.049 Uiso 1 1 calc R U . . .
H26C H 0.0140 0.4221 0.4854 0.049 Uiso 1 1 calc R U . . .
C27 C 0.1649(3) 0.3020(2) 0.9506(2) 0.0193(6) Uani 1 1 d . . . . .
C28 C 0.1118(3) 0.3178(3) 1.0368(2) 0.0237(6) Uani 1 1 d . . . . .
H28 H 0.0398 0.3635 1.0338 0.028 Uiso 1 1 calc R U . . .
C29 C 0.1642(3) 0.2662(3) 1.1288(2) 0.0300(7) Uani 1 1 d . . . . .
H29 H 0.1282 0.2764 1.1888 0.036 Uiso 1 1 calc R U . . .
C30 C 0.2686(3) 0.2007(3) 1.1314(3) 0.0310(8) Uani 1 1 d . . . . .
H30 H 0.3057 0.1686 1.1931 0.037 Uiso 1 1 calc R U . . .
C31 C 0.3212(3) 0.1802(3) 1.0457(2) 0.0269(7) Uani 1 1 d . . . . .
H31 H 0.3923 0.1327 1.0501 0.032 Uiso 1 1 calc R U . . .
C32 C 0.2692(3) 0.2297(3) 0.9528(2) 0.0205(6) Uani 1 1 d . . . . .
C33 C 0.4208(3) 0.1514(3) 0.8591(2) 0.0219(6) Uani 1 1 d . . . . .
H33A H 0.4221 0.0729 0.8985 0.026 Uiso 1 1 calc R U . . .
H33B H 0.4729 0.1755 0.8883 0.026 Uiso 1 1 calc R U . . .
C34 C 0.4814(3) 0.3186(3) 0.6742(3) 0.0300(7) Uani 1 1 d . . . . .
H34 H 0.4083 0.3641 0.6464 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5030(4) 0.3607(4) 0.7529(4) 0.0432(10) Uani 1 1 d . . . . .
H35A H 0.5729 0.3176 0.7848 0.065 Uiso 1 1 calc R U . . .
H35B H 0.4413 0.3539 0.8049 0.065 Uiso 1 1 calc R U . . .
H35C H 0.5089 0.4377 0.7196 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5677(4) 0.3443(3) 0.5841(3) 0.0404(9) Uani 1 1 d . . . . .
H36A H 0.6427 0.3076 0.6079 0.061 Uiso 1 1 calc R U . . .
H36B H 0.5635 0.4235 0.5536 0.061 Uiso 1 1 calc R U . . .
H36C H 0.5520 0.3183 0.5333 0.061 Uiso 1 1 calc R U . . .
C37 C 0.6018(3) 0.0829(3) 0.7351(2) 0.0248(7) Uani 1 1 d . . . . .
H37 H 0.5891 0.0085 0.7802 0.030 Uiso 1 1 calc R U . . .
C38 C 0.6882(3) 0.1059(3) 0.7869(3) 0.0366(8) Uani 1 1 d . . . . .
H38A H 0.6545 0.1143 0.8505 0.055 Uiso 1 1 calc R U . . .
H38B H 0.7125 0.1734 0.7417 0.055 Uiso 1 1 calc R U . . .
H38C H 0.7526 0.0449 0.8014 0.055 Uiso 1 1 calc R U . . .
C39 C 0.6509(3) 0.0719(3) 0.6339(3) 0.0331(8) Uani 1 1 d . . . . .
H39A H 0.7133 0.0089 0.6466 0.050 Uiso 1 1 calc R U . . .
H39B H 0.6776 0.1385 0.5899 0.050 Uiso 1 1 calc R U . . .
H39C H 0.5932 0.0613 0.6004 0.050 Uiso 1 1 calc R U . . .
C40 C 0.4049(13) -0.0483(8) 0.7592(12) 0.0214(19) Uani 0.893(7) 1 d . . P A 1
H40A H 0.3651 -0.1003 0.7541 0.032 Uiso 0.893(7) 1 calc R U P A 1
H40B H 0.4121 -0.0628 0.8309 0.032 Uiso 0.893(7) 1 calc R U P A 1
H40C H 0.4794 -0.0565 0.7249 0.032 Uiso 0.893(7) 1 calc R U P A 1
Cl1 Cl 0.419(3) -0.0630(18) 0.769(3) 0.035(6) Uani 0.107(7) 1 d D . P A 2
C41 C 0.435(3) 0.568(2) -0.091(3) 0.066(3) Uani 0.5 1 d G U P B -1
H41 H 0.3960 0.6037 -0.1522 0.080 Uiso 0.5 1 calc R U P B -1
C42 C 0.423(3) 0.462(2) -0.029(3) 0.056(3) Uani 0.5 1 d G U P B -1
H42 H 0.3771 0.4262 -0.0466 0.068 Uiso 0.5 1 calc R U P B -1
C43 C 0.480(3) 0.409(2) 0.060(3) 0.065(3) Uani 0.5 1 d G U P B -1
H43 H 0.4721 0.3371 0.1033 0.078 Uiso 0.5 1 calc R U P B -1
C44 C 0.548(3) 0.462(2) 0.087(3) 0.066(3) Uani 0.5 1 d G U P B -1
H44 H 0.5861 0.4255 0.1475 0.080 Uiso 0.5 1 calc R U P B -1
C45 C 0.559(3) 0.567(2) 0.024(3) 0.056(3) Uani 0.5 1 d G U P B -1
H45 H 0.6050 0.6031 0.0419 0.068 Uiso 0.5 1 calc R U P B -1
C46 C 0.502(3) 0.620(2) -0.065(3) 0.065(3) Uani 0.5 1 d G U P B -1
H46 H 0.5100 0.6922 -0.1080 0.078 Uiso 0.5 1 calc R U P B -1


_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 C40 2.188(10) . ?
Rh1 P2 2.2804(8) . ?
Rh1 P1 2.2951(8) . ?
Rh1 P3 2.3632(8) . ?
Rh1 Cl1 2.414(19) . ?
Rh1 Al1 2.5460(9) . ?
P1 C7 1.844(3) . ?
P1 C8 1.870(3) . ?
P1 C11 1.888(3) . ?
P2 C20 1.851(3) . ?
P2 C21 1.862(3) . ?
P2 C24 1.882(4) . ?
P3 C33 1.841(3) . ?
P3 C37 1.851(3) . ?
P3 C34 1.872(4) . ?
Al1 N1 1.881(3) . ?
Al1 N2 1.889(3) . ?
Al1 N3 1.892(3) . ?
Al1 N4 2.145(3) . ?
N1 C6 1.384(4) . ?
N1 C7 1.453(4) . ?
N2 C19 1.374(4) . ?
N2 C20 1.451(4) . ?
N3 C32 1.379(4) . ?
N3 C33 1.448(4) . ?
N4 C1 1.463(4) . ?
N4 C27 1.463(4) . ?
N4 C14 1.468(4) . ?
C1 C2 1.375(4) . ?
C1 C6 1.412(4) . ?
C2 C3 1.384(5) . ?
C3 C4 1.385(5) . ?
C4 C5 1.393(5) . ?
C5 C6 1.403(5) . ?
C8 C9 1.531(5) . ?
C8 C10 1.541(5) . ?
C11 C13 1.521(5) . ?
C11 C12 1.530(5) . ?
C14 C15 1.377(4) . ?
C14 C19 1.413(4) . ?
C15 C16 1.398(5) . ?
C16 C17 1.378(5) . ?
C17 C18 1.386(5) . ?
C18 C19 1.410(5) . ?
C21 C22 1.531(5) . ?
C21 C23 1.533(5) . ?
C24 C26 1.511(5) . ?
C24 C25 1.516(5) . ?
C27 C28 1.377(4) . ?
C27 C32 1.415(4) . ?
C28 C29 1.399(5) . ?
C29 C30 1.375(5) . ?
C30 C31 1.395(5) . ?
C31 C32 1.406(4) . ?
C34 C35 1.523(5) . ?
C34 C36 1.533(5) . ?
C37 C38 1.533(5) . ?
C37 C39 1.534(4) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?

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
C40 Rh1 P2 152.7(4) . . ?
C40 Rh1 P1 83.8(4) . . ?
P2 Rh1 P1 102.01(3) . . ?
C40 Rh1 P3 85.5(4) . . ?
P2 Rh1 P3 100.76(3) . . ?
P1 Rh1 P3 149.16(3) . . ?
P2 Rh1 Cl1 153.7(9) . . ?
P1 Rh1 Cl1 85.2(9) . . ?
P3 Rh1 Cl1 83.5(9) . . ?
C40 Rh1 Al1 130.0(4) . . ?
P2 Rh1 Al1 77.32(3) . . ?
P1 Rh1 Al1 84.16(3) . . ?
P3 Rh1 Al1 80.85(3) . . ?
Cl1 Rh1 Al1 128.9(9) . . ?
C7 P1 C8 101.07(16) . . ?
C7 P1 C11 107.25(16) . . ?
C8 P1 C11 99.27(16) . . ?
C7 P1 Rh1 112.61(11) . . ?
C8 P1 Rh1 114.59(11) . . ?
C11 P1 Rh1 119.76(12) . . ?
C20 P2 C21 101.81(16) . . ?
C20 P2 C24 104.52(16) . . ?
C21 P2 C24 110.95(17) . . ?
C20 P2 Rh1 117.74(10) . . ?
C21 P2 Rh1 103.44(12) . . ?
C24 P2 Rh1 117.33(13) . . ?
C33 P3 C37 101.12(14) . . ?
C33 P3 C34 101.63(16) . . ?
C37 P3 C34 108.23(16) . . ?
C33 P3 Rh1 98.04(11) . . ?
C37 P3 Rh1 118.63(11) . . ?
C34 P3 Rh1 123.87(12) . . ?
N1 Al1 N2 112.07(12) . . ?
N1 Al1 N3 125.06(12) . . ?
N2 Al1 N3 115.98(12) . . ?
N1 Al1 N4 82.50(11) . . ?
N2 Al1 N4 81.20(11) . . ?
N3 Al1 N4 80.08(10) . . ?
N1 Al1 Rh1 100.08(8) . . ?
N2 Al1 Rh1 104.06(8) . . ?
N3 Al1 Rh1 92.79(8) . . ?
N4 Al1 Rh1 172.55(8) . . ?
C6 N1 C7 116.4(3) . . ?
C6 N1 Al1 114.8(2) . . ?
C7 N1 Al1 126.0(2) . . ?
C19 N2 C20 119.2(3) . . ?
C19 N2 Al1 115.0(2) . . ?
C20 N2 Al1 123.0(2) . . ?
C32 N3 C33 117.5(2) . . ?
C32 N3 Al1 116.0(2) . . ?
C33 N3 Al1 125.4(2) . . ?
C1 N4 C27 114.7(2) . . ?
C1 N4 C14 113.2(2) . . ?
C27 N4 C14 113.0(2) . . ?
C1 N4 Al1 105.10(18) . . ?
C27 N4 Al1 105.43(18) . . ?
C14 N4 Al1 104.18(17) . . ?
C2 C1 C6 122.2(3) . . ?
C2 C1 N4 123.3(3) . . ?
C6 C1 N4 114.4(3) . . ?
C1 C2 C3 120.5(3) . . ?
C2 C3 C4 118.6(3) . . ?
C3 C4 C5 121.4(3) . . ?
C4 C5 C6 120.8(3) . . ?
N1 C6 C5 126.0(3) . . ?
N1 C6 C1 117.6(3) . . ?
C5 C6 C1 116.4(3) . . ?
N1 C7 P1 109.4(2) . . ?
C9 C8 C10 110.3(3) . . ?
C9 C8 P1 110.8(2) . . ?
C10 C8 P1 114.7(3) . . ?
C13 C11 C12 112.1(3) . . ?
C13 C11 P1 112.4(3) . . ?
C12 C11 P1 115.5(3) . . ?
C15 C14 C19 122.0(3) . . ?
C15 C14 N4 123.8(3) . . ?
C19 C14 N4 114.2(3) . . ?
C14 C15 C16 119.7(3) . . ?
C17 C16 C15 119.3(3) . . ?
C16 C17 C18 121.6(3) . . ?
C17 C18 C19 120.2(3) . . ?
N2 C19 C18 126.2(3) . . ?
N2 C19 C14 116.5(3) . . ?
C18 C19 C14 117.2(3) . . ?
N2 C20 P2 106.2(2) . . ?
C22 C21 C23 111.7(3) . . ?
C22 C21 P2 117.4(3) . . ?
C23 C21 P2 112.8(3) . . ?
C26 C24 C25 110.3(3) . . ?
C26 C24 P2 112.1(2) . . ?
C25 C24 P2 117.9(3) . . ?
C28 C27 C32 122.0(3) . . ?
C28 C27 N4 124.7(3) . . ?
C32 C27 N4 113.3(2) . . ?
C27 C28 C29 119.7(3) . . ?
C30 C29 C28 119.2(3) . . ?
C29 C30 C31 121.6(3) . . ?
C30 C31 C32 120.1(3) . . ?
N3 C32 C31 126.8(3) . . ?
N3 C32 C27 116.0(3) . . ?
C31 C32 C27 117.1(3) . . ?
N3 C33 P3 107.2(2) . . ?
C35 C34 C36 110.1(3) . . ?
C35 C34 P3 115.7(3) . . ?
C36 C34 P3 113.8(3) . . ?
C38 C37 C39 110.9(3) . . ?
C38 C37 P3 116.3(2) . . ?
C39 C37 P3 112.9(2) . . ?
C42 C41 C46 120.0 . . ?
C43 C42 C41 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?

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
N2 Al1 N1 C6 -57.2(2) . . . . ?
N3 Al1 N1 C6 92.4(2) . . . . ?
N4 Al1 N1 C6 20.1(2) . . . . ?
Rh1 Al1 N1 C6 -167.0(2) . . . . ?
N2 Al1 N1 C7 103.1(3) . . . . ?
N3 Al1 N1 C7 -107.4(3) . . . . ?
N4 Al1 N1 C7 -179.7(3) . . . . ?
Rh1 Al1 N1 C7 -6.7(3) . . . . ?
N1 Al1 N2 C19 103.2(2) . . . . ?
N3 Al1 N2 C19 -49.3(3) . . . . ?
N4 Al1 N2 C19 25.1(2) . . . . ?
Rh1 Al1 N2 C19 -149.5(2) . . . . ?
N1 Al1 N2 C20 -96.2(3) . . . . ?
N3 Al1 N2 C20 111.3(2) . . . . ?
N4 Al1 N2 C20 -174.3(3) . . . . ?
Rh1 Al1 N2 C20 11.1(3) . . . . ?
N1 Al1 N3 C32 -48.2(3) . . . . ?
N2 Al1 N3 C32 100.3(2) . . . . ?
N4 Al1 N3 C32 25.2(2) . . . . ?
Rh1 Al1 N3 C32 -152.6(2) . . . . ?
N1 Al1 N3 C33 118.8(3) . . . . ?
N2 Al1 N3 C33 -92.7(3) . . . . ?
N4 Al1 N3 C33 -167.8(3) . . . . ?
Rh1 Al1 N3 C33 14.4(3) . . . . ?
C27 N4 C1 C2 80.2(4) . . . . ?
C14 N4 C1 C2 -51.4(4) . . . . ?
Al1 N4 C1 C2 -164.5(3) . . . . ?
C27 N4 C1 C6 -98.4(3) . . . . ?
C14 N4 C1 C6 130.0(3) . . . . ?
Al1 N4 C1 C6 17.0(3) . . . . ?
C6 C1 C2 C3 2.2(5) . . . . ?
N4 C1 C2 C3 -176.2(3) . . . . ?
C1 C2 C3 C4 -1.6(5) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 C6 2.1(6) . . . . ?
C7 N1 C6 C5 0.9(5) . . . . ?
Al1 N1 C6 C5 163.1(3) . . . . ?
C7 N1 C6 C1 -178.4(3) . . . . ?
Al1 N1 C6 C1 -16.2(4) . . . . ?
C4 C5 C6 N1 179.3(3) . . . . ?
C4 C5 C6 C1 -1.5(5) . . . . ?
C2 C1 C6 N1 178.6(3) . . . . ?
N4 C1 C6 N1 -2.8(4) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
N4 C1 C6 C5 177.9(3) . . . . ?
C6 N1 C7 P1 -176.0(2) . . . . ?
Al1 N1 C7 P1 24.1(3) . . . . ?
C8 P1 C7 N1 91.6(2) . . . . ?
C11 P1 C7 N1 -164.9(2) . . . . ?
Rh1 P1 C7 N1 -31.1(2) . . . . ?
C7 P1 C8 C9 -66.5(3) . . . . ?
C11 P1 C8 C9 -176.2(3) . . . . ?
Rh1 P1 C8 C9 54.9(3) . . . . ?
C7 P1 C8 C10 59.2(3) . . . . ?
C11 P1 C8 C10 -50.6(3) . . . . ?
Rh1 P1 C8 C10 -179.4(2) . . . . ?
C7 P1 C11 C13 127.6(3) . . . . ?
C8 P1 C11 C13 -127.7(3) . . . . ?
Rh1 P1 C11 C13 -2.3(3) . . . . ?
C7 P1 C11 C12 -2.7(3) . . . . ?
C8 P1 C11 C12 102.0(3) . . . . ?
Rh1 P1 C11 C12 -132.6(3) . . . . ?
C1 N4 C14 C15 88.9(4) . . . . ?
C27 N4 C14 C15 -43.6(4) . . . . ?
Al1 N4 C14 C15 -157.5(3) . . . . ?
C1 N4 C14 C19 -91.0(3) . . . . ?
C27 N4 C14 C19 136.5(3) . . . . ?
Al1 N4 C14 C19 22.6(3) . . . . ?
C19 C14 C15 C16 1.7(5) . . . . ?
N4 C14 C15 C16 -178.1(3) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C20 N2 C19 C18 -3.5(5) . . . . ?
Al1 N2 C19 C18 157.9(3) . . . . ?
C20 N2 C19 C14 179.5(3) . . . . ?
Al1 N2 C19 C14 -19.1(3) . . . . ?
C17 C18 C19 N2 -175.6(3) . . . . ?
C17 C18 C19 C14 1.4(5) . . . . ?
C15 C14 C19 N2 174.9(3) . . . . ?
N4 C14 C19 N2 -5.2(4) . . . . ?
C15 C14 C19 C18 -2.4(5) . . . . ?
N4 C14 C19 C18 177.5(3) . . . . ?
C19 N2 C20 P2 171.3(2) . . . . ?
Al1 N2 C20 P2 11.4(3) . . . . ?
C21 P2 C20 N2 -146.7(2) . . . . ?
C24 P2 C20 N2 97.7(2) . . . . ?
Rh1 P2 C20 N2 -34.5(2) . . . . ?
C20 P2 C21 C22 -51.2(3) . . . . ?
C24 P2 C21 C22 59.6(4) . . . . ?
Rh1 P2 C21 C22 -173.8(3) . . . . ?
C20 P2 C21 C23 176.8(3) . . . . ?
C24 P2 C21 C23 -72.5(3) . . . . ?
Rh1 P2 C21 C23 54.2(3) . . . . ?
C20 P2 C24 C26 -30.9(3) . . . . ?
C21 P2 C24 C26 -139.9(3) . . . . ?
Rh1 P2 C24 C26 101.6(3) . . . . ?
C20 P2 C24 C25 98.8(4) . . . . ?
C21 P2 C24 C25 -10.2(4) . . . . ?
Rh1 P2 C24 C25 -128.7(3) . . . . ?
C1 N4 C27 C28 -42.3(4) . . . . ?
C14 N4 C27 C28 89.4(4) . . . . ?
Al1 N4 C27 C28 -157.4(3) . . . . ?
C1 N4 C27 C32 138.7(3) . . . . ?
C14 N4 C27 C32 -89.5(3) . . . . ?
Al1 N4 C27 C32 23.6(3) . . . . ?
C32 C27 C28 C29 3.7(5) . . . . ?
N4 C27 C28 C29 -175.2(3) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C29 C30 C31 -3.1(6) . . . . ?
C29 C30 C31 C32 2.0(6) . . . . ?
C33 N3 C32 C31 -7.2(5) . . . . ?
Al1 N3 C32 C31 160.8(3) . . . . ?
C33 N3 C32 C27 173.1(3) . . . . ?
Al1 N3 C32 C27 -18.8(4) . . . . ?
C30 C31 C32 N3 -177.8(3) . . . . ?
C30 C31 C32 C27 1.8(5) . . . . ?
C28 C27 C32 N3 175.0(3) . . . . ?
N4 C27 C32 N3 -6.0(4) . . . . ?
C28 C27 C32 C31 -4.7(5) . . . . ?
N4 C27 C32 C31 174.3(3) . . . . ?
C32 N3 C33 P3 -166.5(2) . . . . ?
Al1 N3 C33 P3 26.7(3) . . . . ?
C37 P3 C33 N3 -177.5(2) . . . . ?
C34 P3 C33 N3 71.1(2) . . . . ?
Rh1 P3 C33 N3 -56.1(2) . . . . ?
C33 P3 C34 C35 22.1(3) . . . . ?
C37 P3 C34 C35 -83.9(3) . . . . ?
Rh1 P3 C34 C35 130.1(2) . . . . ?
C33 P3 C34 C36 151.1(3) . . . . ?
C37 P3 C34 C36 45.1(3) . . . . ?
Rh1 P3 C34 C36 -100.8(3) . . . . ?
C33 P3 C37 C38 -58.5(3) . . . . ?
C34 P3 C37 C38 47.9(3) . . . . ?
Rh1 P3 C37 C38 -164.1(2) . . . . ?
C33 P3 C37 C39 171.7(3) . . . . ?
C34 P3 C37 C39 -82.0(3) . . . . ?
Rh1 P3 C37 C39 66.0(3) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?

_refine_diff_density_max         3.302
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.107




# start Validation Reply Form
_vrf_PLAT094_16250_Complex-1-CH3 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 6.33 Report
RESPONSE: This is an effect of the X-rays (from the Cu source) 
scattering from the high electron density surrounding the heavy 
atom in the complex (Rhodium). Higher resolution data collection 
would remedy this problem. However, this is not as practical 
when utilizing a Cu X-ray source.
;
_vrf_PLAT971_16250_Complex-1-CH3 
;
PROBLEM: Check Calcd Residual Density 0.89A From Rh1 3.18 eA-3
RESPONSE: Also an effect of the X-rays (from the Cu source) scattering 
from the high electron density surrounding the heavy atom in the 
complex (Rhodium). Higher resolution data collection would remedy this 
problem. However, this is not as practical when utilizing a Cu X-ray 
source.
;
_vrf_PLAT077_16250_Complex-1-CH3 
;
PROBLEM: Unitcell contains non-integer number of atoms ..     Please Check
RESPONSE: The complex was found to contain substitutional disorder between
the rhodium methyl group and the chloride from the starting material. To
account for this, Cl and CH3 groups were placed into different parts, and
the Rh-Cl bond length was contrained to be equal to the Rh-Cl bond length
measured from the solid state structure of 1-Cl. After refinement, it was
found that the chloride was present as an 11% impurity in the crystal.
;
_vrf_PLAT250_16250_Complex-1-CH3 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        3.2 Note
RESPONSE: The large thermal motion of the complex manifests itself in the
solid-state structure, especially in the isopropyl groups on the phosphine.
In this case, the anisotropic displacement parameters describe this motion
sufficiently.
;
_vrf_PLAT410_16250_Complex-1-CH3 
;
PROBLEM: Short Intra H...H Contact  H20A   ..  H34     ..       1.99 Ang.
RESPONSE: This is an effect of the ligand accommodating the steric repulsion 
present near the rhodium center due to the methyl and isopropyl groups.
The geometry the ligand is forced to adopt leads to a methylene proton on
C20 and the methine proton on C34 to have a close contact.
;
_vrf_PLAT911_16250_Complex-1-CH3 
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600         13 Report
RESPONSE: Some of the higher resolution spots were simply not observed in
the measurement. In addition, it appears that three of the low resolution
reflections were too intense and, as a result, were precluded from the
observed reflection data. In spite of this, the data completeness is
still 99.4%.
1-CH3 very likely.
;
_vrf_PLAT934_16250_Complex-1-CH3 
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          1 Check
RESPONSE: The reflection in question is 2 0 3, with an associated resolution
of 3.64 A. It is unlikely that this reflection was affected by the beamstop, so
the reflection was still included in the final refinement.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene, Pentane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_14251_Complex-2-Cl
_database_code_depnum_ccdc_archive 'CCDC 1523219'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            14251_Complex-2-Cl
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H60 Cl Ga N4 P3 Rh, 0.5(C6 H6)'
_chemical_formula_sum            'C42 H63 Cl Ga N4 P3 Rh'
_chemical_formula_weight         924.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Ga Ga 0.2307 1.6083 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.2670(19)
_cell_length_b                   26.703(4)
_cell_length_c                   13.837(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.349(2)
_cell_angle_gamma                90
_cell_volume                     4302.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3317
_cell_measurement_theta_min      2.175
_cell_measurement_theta_max      21.612

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             1924
_exptl_transmission_factor_min   0.5464
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.218
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'normal focus-sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36954
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.525
_diffrn_reflns_theta_max         25.782
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8209
_reflns_number_gt                5294
_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       'APEX2, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Shelxle-2014 (Sheldrick, 2014)'
_computing_publication_material  ?
_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)+(0.0440P)²+0.7508P] 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         8209
_refine_ls_number_parameters     478
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.003
_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 0.69681(3) 0.15188(2) 0.48022(3) 0.01688(12) Uani 1 1 d . . . . .
Ga1 Ga 0.81575(5) 0.11653(2) 0.64752(4) 0.01672(14) Uani 1 1 d . . . . .
Cl1 Cl 0.57299(11) 0.11573(5) 0.32425(10) 0.0320(3) Uani 1 1 d . . . . .
P1 P 0.85075(12) 0.12586(5) 0.42818(10) 0.0209(3) Uani 1 1 d . . . . .
P2 P 0.76626(11) 0.22201(5) 0.56593(10) 0.0195(3) Uani 1 1 d . . . . .
P3 P 0.54800(11) 0.13357(5) 0.55282(10) 0.0185(3) Uani 1 1 d . . . . .
N1 N 0.9594(3) 0.10089(15) 0.6250(3) 0.0211(10) Uani 1 1 d . . . . .
N2 N 0.8333(3) 0.17204(14) 0.7415(3) 0.0180(9) Uani 1 1 d . . . . .
N3 N 0.7022(3) 0.06728(15) 0.6549(3) 0.0224(10) Uani 1 1 d . . . . .
N4 N 0.9040(3) 0.07817(14) 0.7942(3) 0.0180(9) Uani 1 1 d . . . . .
C1 C 1.0246(4) 0.08271(18) 0.8034(4) 0.0190(11) Uani 1 1 d . . . . .
C2 C 1.1107(4) 0.07532(18) 0.8952(4) 0.0231(12) Uani 1 1 d . . . . .
H2 H 1.0907 0.0680 0.9547 0.028 Uiso 1 1 calc R U . . .
C3 C 1.2245(5) 0.0784(2) 0.9014(4) 0.0314(14) Uani 1 1 d . . . . .
H3 H 1.2833 0.0734 0.9645 0.038 Uiso 1 1 calc R U . . .
C4 C 1.2515(5) 0.0887(2) 0.8141(5) 0.0356(15) Uani 1 1 d . . . . .
H4 H 1.3299 0.0901 0.8172 0.043 Uiso 1 1 calc R U . . .
C5 C 1.1677(4) 0.09706(19) 0.7224(4) 0.0271(13) Uani 1 1 d . . . . .
H5 H 1.1895 0.1051 0.6642 0.033 Uiso 1 1 calc R U . . .
C6 C 1.0508(4) 0.09398(18) 0.7132(4) 0.0208(12) Uani 1 1 d . . . . .
C7 C 0.9852(4) 0.1165(2) 0.5337(4) 0.0248(12) Uani 1 1 d . . . . .
H7A H 1.0325 0.0907 0.5146 0.030 Uiso 1 1 calc R U . . .
H7B H 1.0296 0.1482 0.5473 0.030 Uiso 1 1 calc R U . . .
C8 C 0.8885(5) 0.1618(2) 0.3267(4) 0.0349(15) Uani 1 1 d . . . . .
H8 H 0.8748 0.1365 0.2709 0.042 Uiso 1 1 calc R U . . .
C9 C 1.0110(5) 0.1750(3) 0.3452(5) 0.0506(19) Uani 1 1 d . . . . .
H9A H 1.0208 0.1885 0.2825 0.076 Uiso 1 1 calc R U . . .
H9B H 1.0586 0.1451 0.3662 0.076 Uiso 1 1 calc R U . . .
H9C H 1.0344 0.2003 0.3991 0.076 Uiso 1 1 calc R U . . .
C10 C 0.8017(5) 0.2016(2) 0.2782(4) 0.0443(17) Uani 1 1 d . . . . .
H10A H 0.8166 0.2145 0.2172 0.066 Uiso 1 1 calc R U . . .
H10B H 0.8076 0.2290 0.3267 0.066 Uiso 1 1 calc R U . . .
H10C H 0.7243 0.1872 0.2592 0.066 Uiso 1 1 calc R U . . .
C11 C 0.8241(5) 0.06269(19) 0.3699(4) 0.0302(14) Uani 1 1 d . . . . .
H11 H 0.7570 0.0659 0.3065 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7905(5) 0.0246(2) 0.4369(4) 0.0384(16) Uani 1 1 d . . . . .
H12A H 0.7789 -0.0082 0.4032 0.058 Uiso 1 1 calc R U . . .
H12B H 0.7191 0.0352 0.4485 0.058 Uiso 1 1 calc R U . . .
H12C H 0.8517 0.0221 0.5024 0.058 Uiso 1 1 calc R U . . .
C13 C 0.9249(5) 0.0415(2) 0.3373(5) 0.0488(18) Uani 1 1 d . . . . .
H13A H 0.9508 0.0670 0.2985 0.073 Uiso 1 1 calc R U . . .
H13B H 0.8990 0.0118 0.2947 0.073 Uiso 1 1 calc R U . . .
H13C H 0.9884 0.0324 0.3980 0.073 Uiso 1 1 calc R U . . .
C14 C 0.8677(4) 0.10798(18) 0.8673(4) 0.0185(11) Uani 1 1 d . . . . .
C15 C 0.8630(4) 0.0888(2) 0.9587(4) 0.0232(12) Uani 1 1 d . . . . .
H15 H 0.8844 0.0550 0.9763 0.028 Uiso 1 1 calc R U . . .
C16 C 0.8271(5) 0.1188(2) 1.0250(4) 0.0324(14) Uani 1 1 d . . . . .
H16 H 0.8233 0.1057 1.0876 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7970(5) 0.1678(2) 0.9988(4) 0.0318(14) Uani 1 1 d . . . . .
H17 H 0.7740 0.1886 1.0446 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7995(4) 0.1874(2) 0.9066(4) 0.0262(13) Uani 1 1 d . . . . .
H18 H 0.7778 0.2213 0.8898 0.031 Uiso 1 1 calc R U . . .
C19 C 0.8336(4) 0.15772(18) 0.8387(4) 0.0174(11) Uani 1 1 d . . . . .
C20 C 0.7923(4) 0.22139(18) 0.7047(4) 0.0214(12) Uani 1 1 d . . . . .
H20A H 0.8503 0.2470 0.7383 0.026 Uiso 1 1 calc R U . . .
H20B H 0.7203 0.2289 0.7199 0.026 Uiso 1 1 calc R U . . .
C21 C 0.6459(4) 0.26697(17) 0.5187(4) 0.0218(12) Uani 1 1 d . . . . .
H21 H 0.5775 0.2492 0.5268 0.026 Uiso 1 1 calc R U . . .
C22 C 0.6526(5) 0.31615(19) 0.5765(4) 0.0377(15) Uani 1 1 d . . . . .
H22A H 0.7092 0.3382 0.5618 0.057 Uiso 1 1 calc R U . . .
H22B H 0.6756 0.3094 0.6498 0.057 Uiso 1 1 calc R U . . .
H22C H 0.5771 0.3324 0.5550 0.057 Uiso 1 1 calc R U . . .
C23 C 0.6161(5) 0.2761(2) 0.4034(4) 0.0324(14) Uani 1 1 d . . . . .
H23A H 0.6089 0.2439 0.3680 0.049 Uiso 1 1 calc R U . . .
H23B H 0.6772 0.2959 0.3901 0.049 Uiso 1 1 calc R U . . .
H23C H 0.5433 0.2944 0.3787 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8996(4) 0.2490(2) 0.5520(4) 0.0273(13) Uani 1 1 d . . . . .
H24 H 0.9082 0.2340 0.4886 0.033 Uiso 1 1 calc R U . . .
C25 C 1.0068(4) 0.2337(2) 0.6382(4) 0.0351(15) Uani 1 1 d . . . . .
H25A H 1.0745 0.2373 0.6157 0.053 Uiso 1 1 calc R U . . .
H25B H 0.9996 0.1988 0.6568 0.053 Uiso 1 1 calc R U . . .
H25C H 1.0150 0.2553 0.6974 0.053 Uiso 1 1 calc R U . . .
C26 C 0.9060(6) 0.3057(2) 0.5394(6) 0.070(2) Uani 1 1 d . . . . .
H26A H 0.8477 0.3161 0.4761 0.105 Uiso 1 1 calc R U . . .
H26B H 0.9824 0.3148 0.5367 0.105 Uiso 1 1 calc R U . . .
H26C H 0.8920 0.3226 0.5972 0.105 Uiso 1 1 calc R U . . .
C27 C 0.8560(4) 0.02793(18) 0.7802(4) 0.0210(12) Uani 1 1 d . . . . .
C28 C 0.9116(5) -0.01342(19) 0.8331(4) 0.0246(12) Uani 1 1 d . . . . .
H28 H 0.9883 -0.0107 0.8773 0.030 Uiso 1 1 calc R U . . .
C29 C 0.8547(5) -0.05901(19) 0.8216(4) 0.0255(13) Uani 1 1 d . . . . .
H29 H 0.8930 -0.0879 0.8560 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7418(5) -0.0619(2) 0.7595(4) 0.0280(13) Uani 1 1 d . . . . .
H30 H 0.7005 -0.0923 0.7560 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6879(5) -0.02107(18) 0.7022(4) 0.0252(13) Uani 1 1 d . . . . .
H31 H 0.6114 -0.0243 0.6577 0.030 Uiso 1 1 calc R U . . .
C32 C 0.7446(4) 0.02469(18) 0.7091(4) 0.0185(11) Uani 1 1 d . . . . .
C33 C 0.5859(4) 0.06740(18) 0.5837(4) 0.0209(12) Uani 1 1 d . . . . .
H33A H 0.5320 0.0518 0.6150 0.025 Uiso 1 1 calc R U . . .
H33B H 0.5828 0.0485 0.5213 0.025 Uiso 1 1 calc R U . . .
C34 C 0.4016(4) 0.12850(19) 0.4640(4) 0.0231(12) Uani 1 1 d . . . . .
H34 H 0.4082 0.1058 0.4087 0.028 Uiso 1 1 calc R U . . .
C35 C 0.3116(4) 0.1038(2) 0.5042(4) 0.0330(14) Uani 1 1 d . . . . .
H35A H 0.2419 0.0970 0.4472 0.050 Uiso 1 1 calc R U . . .
H35B H 0.2930 0.1264 0.5526 0.050 Uiso 1 1 calc R U . . .
H35C H 0.3422 0.0724 0.5384 0.050 Uiso 1 1 calc R U . . .
C36 C 0.3575(4) 0.1780(2) 0.4108(4) 0.0324(14) Uani 1 1 d . . . . .
H36A H 0.4135 0.1914 0.3804 0.049 Uiso 1 1 calc R U . . .
H36B H 0.3466 0.2020 0.4606 0.049 Uiso 1 1 calc R U . . .
H36C H 0.2841 0.1724 0.3574 0.049 Uiso 1 1 calc R U . . .
C37 C 0.5426(5) 0.15821(19) 0.6781(4) 0.0259(13) Uani 1 1 d . . . . .
H37 H 0.6220 0.1702 0.7151 0.031 Uiso 1 1 calc R U . . .
C38 C 0.5143(5) 0.1192(2) 0.7474(4) 0.0349(14) Uani 1 1 d . . . . .
H38A H 0.4387 0.1046 0.7130 0.052 Uiso 1 1 calc R U . . .
H38B H 0.5134 0.1352 0.8109 0.052 Uiso 1 1 calc R U . . .
H38C H 0.5726 0.0927 0.7627 0.052 Uiso 1 1 calc R U . . .
C39 C 0.4643(5) 0.2039(2) 0.6684(4) 0.0377(15) Uani 1 1 d . . . . .
H39A H 0.4794 0.2279 0.6205 0.057 Uiso 1 1 calc R U . . .
H39B H 0.4797 0.2198 0.7352 0.057 Uiso 1 1 calc R U . . .
H39C H 0.3839 0.1933 0.6433 0.057 Uiso 1 1 calc R U . . .
C40 C 0.4942(17) 0.0081(6) 1.0801(16) 0.052(3) Uani 0.5 1 d G U P A -1
H40 H 0.4855 0.0184 1.1429 0.062 Uiso 0.5 1 calc R U P A -1
C41 C 0.5668(17) 0.0344(6) 1.0389(16) 0.055(3) Uani 0.5 1 d G U P A -1
H41 H 0.6076 0.0628 1.0736 0.066 Uiso 0.5 1 calc R U P A -1
C42 C 0.5795(17) 0.0194(6) 0.9469(16) 0.051(3) Uani 0.5 1 d G U P A -1
H42 H 0.6291 0.0374 0.9187 0.061 Uiso 0.5 1 calc R U P A -1
C43 C 0.5197(18) -0.0221(6) 0.8961(16) 0.052(3) Uani 0.5 1 d G U P A -1
H43 H 0.5284 -0.0324 0.8332 0.062 Uiso 0.5 1 calc R U P A -1
C44 C 0.4472(17) -0.0485(6) 0.9373(16) 0.055(3) Uani 0.5 1 d G U P A -1
H44 H 0.4064 -0.0768 0.9026 0.066 Uiso 0.5 1 calc R U P A -1
C45 C 0.4345(17) -0.0334(6) 1.0293(16) 0.051(3) Uani 0.5 1 d G U P A -1
H45 H 0.3849 -0.0514 1.0574 0.061 Uiso 0.5 1 calc R U P A -1


_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 P2 2.2368(14) . ?
Rh1 P1 2.3288(14) . ?
Rh1 P3 2.3947(14) . ?
Rh1 Cl1 2.4151(14) . ?
Rh1 Ga1 2.5003(7) . ?
Ga1 N1 1.929(4) . ?
Ga1 N2 1.939(4) . ?
Ga1 N3 1.942(4) . ?
Ga1 N4 2.226(4) . ?
P1 C7 1.843(5) . ?
P1 C11 1.854(5) . ?
P1 C8 1.876(5) . ?
P2 C20 1.845(5) . ?
P2 C24 1.852(5) . ?
P2 C21 1.855(5) . ?
P3 C34 1.835(5) . ?
P3 C33 1.843(5) . ?
P3 C37 1.874(5) . ?
N1 C6 1.386(6) . ?
N1 C7 1.457(6) . ?
N2 C19 1.397(6) . ?
N2 C20 1.445(6) . ?
N3 C32 1.372(6) . ?
N3 C33 1.456(6) . ?
N4 C1 1.449(6) . ?
N4 C27 1.454(6) . ?
N4 C14 1.463(6) . ?
C1 C2 1.388(7) . ?
C1 C6 1.415(7) . ?
C2 C3 1.373(7) . ?
C3 C4 1.378(7) . ?
C4 C5 1.377(7) . ?
C5 C6 1.401(7) . ?
C8 C9 1.485(8) . ?
C8 C10 1.504(7) . ?
C11 C12 1.519(7) . ?
C11 C13 1.550(7) . ?
C14 C15 1.382(6) . ?
C14 C19 1.411(6) . ?
C15 C16 1.390(7) . ?
C16 C17 1.378(7) . ?
C17 C18 1.387(7) . ?
C18 C19 1.391(6) . ?
C21 C22 1.526(7) . ?
C21 C23 1.540(7) . ?
C24 C25 1.527(7) . ?
C24 C26 1.529(8) . ?
C27 C28 1.381(7) . ?
C27 C32 1.413(7) . ?
C28 C29 1.387(7) . ?
C29 C30 1.384(7) . ?
C30 C31 1.388(7) . ?
C31 C32 1.394(7) . ?
C34 C36 1.526(7) . ?
C34 C35 1.532(7) . ?
C37 C38 1.529(7) . ?
C37 C39 1.532(7) . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?

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
P2 Rh1 P1 101.72(5) . . ?
P2 Rh1 P3 99.32(5) . . ?
P1 Rh1 P3 150.25(5) . . ?
P2 Rh1 Cl1 146.70(5) . . ?
P1 Rh1 Cl1 86.99(5) . . ?
P3 Rh1 Cl1 86.86(5) . . ?
P2 Rh1 Ga1 79.13(4) . . ?
P1 Rh1 Ga1 83.11(4) . . ?
P3 Rh1 Ga1 80.46(4) . . ?
Cl1 Rh1 Ga1 134.11(4) . . ?
N1 Ga1 N2 111.09(17) . . ?
N1 Ga1 N3 124.65(17) . . ?
N2 Ga1 N3 114.38(17) . . ?
N1 Ga1 N4 80.84(15) . . ?
N2 Ga1 N4 79.68(15) . . ?
N3 Ga1 N4 77.98(16) . . ?
N1 Ga1 Rh1 103.21(12) . . ?
N2 Ga1 Rh1 103.99(12) . . ?
N3 Ga1 Rh1 94.88(12) . . ?
N4 Ga1 Rh1 172.84(10) . . ?
C7 P1 C11 102.3(3) . . ?
C7 P1 C8 107.0(2) . . ?
C11 P1 C8 101.0(3) . . ?
C7 P1 Rh1 113.96(16) . . ?
C11 P1 Rh1 110.89(17) . . ?
C8 P1 Rh1 119.62(17) . . ?
C20 P2 C24 104.0(2) . . ?
C20 P2 C21 103.3(2) . . ?
C24 P2 C21 110.0(2) . . ?
C20 P2 Rh1 117.16(16) . . ?
C24 P2 Rh1 118.18(18) . . ?
C21 P2 Rh1 103.13(16) . . ?
C34 P3 C33 102.0(2) . . ?
C34 P3 C37 109.4(2) . . ?
C33 P3 C37 101.7(2) . . ?
C34 P3 Rh1 116.69(17) . . ?
C33 P3 Rh1 97.04(16) . . ?
C37 P3 Rh1 124.73(17) . . ?
C6 N1 C7 117.7(4) . . ?
C6 N1 Ga1 114.4(3) . . ?
C7 N1 Ga1 122.5(3) . . ?
C19 N2 C20 118.9(4) . . ?
C19 N2 Ga1 113.7(3) . . ?
C20 N2 Ga1 120.5(3) . . ?
C32 N3 C33 119.6(4) . . ?
C32 N3 Ga1 115.8(3) . . ?
C33 N3 Ga1 121.9(3) . . ?
C1 N4 C27 116.7(4) . . ?
C1 N4 C14 114.7(4) . . ?
C27 N4 C14 113.3(4) . . ?
C1 N4 Ga1 103.4(3) . . ?
C27 N4 Ga1 104.1(3) . . ?
C14 N4 Ga1 102.3(3) . . ?
C2 C1 C6 121.2(4) . . ?
C2 C1 N4 122.1(4) . . ?
C6 C1 N4 116.7(4) . . ?
C3 C2 C1 121.0(5) . . ?
C2 C3 C4 118.4(5) . . ?
C5 C4 C3 121.7(5) . . ?
C4 C5 C6 121.3(5) . . ?
N1 C6 C5 126.4(5) . . ?
N1 C6 C1 117.3(4) . . ?
C5 C6 C1 116.3(5) . . ?
N1 C7 P1 109.9(3) . . ?
C9 C8 C10 116.4(5) . . ?
C9 C8 P1 117.9(4) . . ?
C10 C8 P1 112.8(4) . . ?
C12 C11 C13 109.2(5) . . ?
C12 C11 P1 112.9(4) . . ?
C13 C11 P1 114.2(4) . . ?
C15 C14 C19 120.7(5) . . ?
C15 C14 N4 122.8(4) . . ?
C19 C14 N4 116.5(4) . . ?
C14 C15 C16 120.3(5) . . ?
C17 C16 C15 119.2(5) . . ?
C16 C17 C18 121.2(5) . . ?
C17 C18 C19 120.3(5) . . ?
C18 C19 N2 125.7(4) . . ?
C18 C19 C14 118.2(4) . . ?
N2 C19 C14 116.0(4) . . ?
N2 C20 P2 107.6(3) . . ?
C22 C21 C23 111.2(4) . . ?
C22 C21 P2 117.9(4) . . ?
C23 C21 P2 111.8(3) . . ?
C25 C24 C26 106.9(5) . . ?
C25 C24 P2 112.7(4) . . ?
C26 C24 P2 118.5(4) . . ?
C28 C27 C32 121.9(5) . . ?
C28 C27 N4 123.8(5) . . ?
C32 C27 N4 114.3(4) . . ?
C27 C28 C29 119.6(5) . . ?
C30 C29 C28 119.3(5) . . ?
C29 C30 C31 121.0(5) . . ?
C30 C31 C32 120.8(5) . . ?
N3 C32 C31 126.4(5) . . ?
N3 C32 C27 116.6(4) . . ?
C31 C32 C27 117.0(5) . . ?
N3 C33 P3 106.3(3) . . ?
C36 C34 C35 111.1(4) . . ?
C36 C34 P3 112.5(4) . . ?
C35 C34 P3 117.0(4) . . ?
C38 C37 C39 109.8(4) . . ?
C38 C37 P3 114.9(4) . . ?
C39 C37 P3 113.7(4) . . ?
C41 C40 C45 120.0 . . ?
C40 C41 C42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C40 120.0 . . ?

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
C27 N4 C1 C2 -83.4(6) . . . . ?
C14 N4 C1 C2 52.6(6) . . . . ?
Ga1 N4 C1 C2 163.1(4) . . . . ?
C27 N4 C1 C6 95.2(5) . . . . ?
C14 N4 C1 C6 -128.9(5) . . . . ?
Ga1 N4 C1 C6 -18.3(5) . . . . ?
C6 C1 C2 C3 -0.5(8) . . . . ?
N4 C1 C2 C3 178.0(4) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C2 C3 C4 C5 1.5(9) . . . . ?
C3 C4 C5 C6 -1.9(9) . . . . ?
C7 N1 C6 C5 -4.9(7) . . . . ?
Ga1 N1 C6 C5 -159.8(4) . . . . ?
C7 N1 C6 C1 175.1(4) . . . . ?
Ga1 N1 C6 C1 20.2(6) . . . . ?
C4 C5 C6 N1 -179.0(5) . . . . ?
C4 C5 C6 C1 1.0(8) . . . . ?
C2 C1 C6 N1 -179.9(4) . . . . ?
N4 C1 C6 N1 1.6(7) . . . . ?
C2 C1 C6 C5 0.1(7) . . . . ?
N4 C1 C6 C5 -178.4(4) . . . . ?
C6 N1 C7 P1 -177.6(3) . . . . ?
Ga1 N1 C7 P1 -24.9(5) . . . . ?
C11 P1 C7 N1 -89.2(4) . . . . ?
C8 P1 C7 N1 165.1(4) . . . . ?
Rh1 P1 C7 N1 30.6(4) . . . . ?
C7 P1 C8 C9 1.1(5) . . . . ?
C11 P1 C8 C9 -105.5(5) . . . . ?
Rh1 P1 C8 C9 132.5(4) . . . . ?
C7 P1 C8 C10 -139.1(5) . . . . ?
C11 P1 C8 C10 114.2(5) . . . . ?
Rh1 P1 C8 C10 -7.7(5) . . . . ?
C7 P1 C11 C12 69.9(4) . . . . ?
C8 P1 C11 C12 -179.9(4) . . . . ?
Rh1 P1 C11 C12 -52.0(5) . . . . ?
C7 P1 C11 C13 -55.6(5) . . . . ?
C8 P1 C11 C13 54.7(5) . . . . ?
Rh1 P1 C11 C13 -177.5(4) . . . . ?
C1 N4 C14 C15 -94.5(5) . . . . ?
C27 N4 C14 C15 42.9(6) . . . . ?
Ga1 N4 C14 C15 154.3(4) . . . . ?
C1 N4 C14 C19 87.4(5) . . . . ?
C27 N4 C14 C19 -135.2(4) . . . . ?
Ga1 N4 C14 C19 -23.8(5) . . . . ?
C19 C14 C15 C16 -1.6(8) . . . . ?
N4 C14 C15 C16 -179.6(4) . . . . ?
C14 C15 C16 C17 -0.4(8) . . . . ?
C15 C16 C17 C18 1.4(8) . . . . ?
C16 C17 C18 C19 -0.5(8) . . . . ?
C17 C18 C19 N2 176.0(5) . . . . ?
C17 C18 C19 C14 -1.5(8) . . . . ?
C20 N2 C19 C18 -1.5(7) . . . . ?
Ga1 N2 C19 C18 -152.8(4) . . . . ?
C20 N2 C19 C14 176.1(4) . . . . ?
Ga1 N2 C19 C14 24.8(5) . . . . ?
C15 C14 C19 C18 2.5(7) . . . . ?
N4 C14 C19 C18 -179.4(4) . . . . ?
C15 C14 C19 N2 -175.2(4) . . . . ?
N4 C14 C19 N2 2.9(6) . . . . ?
C19 N2 C20 P2 -164.9(3) . . . . ?
Ga1 N2 C20 P2 -15.5(4) . . . . ?
C24 P2 C20 N2 -96.1(4) . . . . ?
C21 P2 C20 N2 149.0(3) . . . . ?
Rh1 P2 C20 N2 36.4(4) . . . . ?
C20 P2 C21 C22 45.0(5) . . . . ?
C24 P2 C21 C22 -65.6(5) . . . . ?
Rh1 P2 C21 C22 167.5(4) . . . . ?
C20 P2 C21 C23 175.7(4) . . . . ?
C24 P2 C21 C23 65.1(4) . . . . ?
Rh1 P2 C21 C23 -61.8(4) . . . . ?
C20 P2 C24 C25 34.9(4) . . . . ?
C21 P2 C24 C25 145.0(4) . . . . ?
Rh1 P2 C24 C25 -97.0(4) . . . . ?
C20 P2 C24 C26 -90.9(5) . . . . ?
C21 P2 C24 C26 19.2(6) . . . . ?
Rh1 P2 C24 C26 137.2(4) . . . . ?
C1 N4 C27 C28 42.4(7) . . . . ?
C14 N4 C27 C28 -94.2(6) . . . . ?
Ga1 N4 C27 C28 155.5(4) . . . . ?
C1 N4 C27 C32 -139.4(4) . . . . ?
C14 N4 C27 C32 84.0(5) . . . . ?
Ga1 N4 C27 C32 -26.3(4) . . . . ?
C32 C27 C28 C29 -4.0(8) . . . . ?
N4 C27 C28 C29 174.1(4) . . . . ?
C27 C28 C29 C30 -2.0(8) . . . . ?
C28 C29 C30 C31 5.4(8) . . . . ?
C29 C30 C31 C32 -2.8(8) . . . . ?
C33 N3 C32 C31 1.7(7) . . . . ?
Ga1 N3 C32 C31 -160.3(4) . . . . ?
C33 N3 C32 C27 -177.2(4) . . . . ?
Ga1 N3 C32 C27 20.8(5) . . . . ?
C30 C31 C32 N3 178.1(5) . . . . ?
C30 C31 C32 C27 -3.0(7) . . . . ?
C28 C27 C32 N3 -174.6(4) . . . . ?
N4 C27 C32 N3 7.2(6) . . . . ?
C28 C27 C32 C31 6.5(7) . . . . ?
N4 C27 C32 C31 -171.8(4) . . . . ?
C32 N3 C33 P3 165.4(3) . . . . ?
Ga1 N3 C33 P3 -33.7(4) . . . . ?
C34 P3 C33 N3 -179.9(3) . . . . ?
C37 P3 C33 N3 -66.8(4) . . . . ?
Rh1 P3 C33 N3 60.9(3) . . . . ?
C33 P3 C34 C36 -169.2(4) . . . . ?
C37 P3 C34 C36 83.7(4) . . . . ?
Rh1 P3 C34 C36 -64.9(4) . . . . ?
C33 P3 C34 C35 60.3(4) . . . . ?
C37 P3 C34 C35 -46.8(5) . . . . ?
Rh1 P3 C34 C35 164.6(3) . . . . ?
C34 P3 C37 C38 80.7(4) . . . . ?
C33 P3 C37 C38 -26.6(5) . . . . ?
Rh1 P3 C37 C38 -133.8(3) . . . . ?
C34 P3 C37 C39 -47.0(4) . . . . ?
C33 P3 C37 C39 -154.3(4) . . . . ?
Rh1 P3 C37 C39 98.5(4) . . . . ?
C45 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C41 C40 C45 C44 0.0 . . . . ?

_refine_diff_density_max         0.773
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.119




# start Validation Reply Form
_vrf_PLAT213_14251_Complex-2-Cl  
;
PROBLEM: Atom C29             has ADP max/min Ratio .....        3.1 oblate
RESPONSE: While the anisotropic displacement parameter ratio is somewhat
high for C29, the anisotropic displacement parameters describe the thermal
motion for this atom sufficiently such that it is not necessary to apply any
sort of restraints to remedy this problem.
;
_vrf_PLAT220_14251_Complex-2-Cl  
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        4.0 Ratio
RESPONSE: The large thermal motion of the complex manifests itself in the
solid-state structure, especially in the isopropyl groups on the phosphine.
In this case, the anisotropic displacement parameters describe this motion
sufficiently.
;
_vrf_PLAT222_14251_Complex-2-Cl  
;
PROBLEM: Non-Solvent Resd 1   H Uiso(max)/Uiso(min) Range        4.2 Ratio 
RESPONSE: The large thermal motion of the complex manifests itself in the
solid-state structure, especially in the isopropyl groups on the phosphine.
In this case, the anisotropic displacement parameters describe this motion
sufficiently.
;
_vrf_PLAT250_14251_Complex-2-Cl  
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        3.5 Note  
RESPONSE: The large thermal motion of the complex manifests itself in the
solid-state structure, especially in the isopropyl groups on the phosphine.
In this case, the anisotropic displacement parameters describe this motion
sufficiently.
;
_vrf_PLAT410_14251_Complex-2-Cl  
;
PROBLEM: Short Intra H...H Contact  H20B   ..  H37     ..       1.97 Ang.
RESPONSE: This is an effect of the ligand accommodating the steric repulsion
present near the rhodium center due to the chloride and isopropyl groups.
The geometry the ligand is forced to adopt leads to a methylene proton on C20
and methine proton on C37 to have a close contact.
;
_vrf_PLAT911_14251_Complex-2-Cl  
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600          6 Report
RESPONSE: Some of the higher resolution spots were not observed in
the experiment. In addition, it appears that one low resolution reflection 
was too intense and, as a result, was precluded from the observed 
reflection data. In spite of this, the data completeness is still 99.5%.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene, Hexanes'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_16180_Complex-1-Cl
_database_code_depnum_ccdc_archive 'CCDC 1523218'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            16180_Complex-1-Cl
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H60 Al Cl N4 P3 Rh, 0.5(C6 H6)'
_chemical_formula_sum            'C42 H63 Al Cl N4 P3 Rh'
_chemical_formula_weight         882.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   12.3569(19)
_cell_length_b                   13.627(2)
_cell_length_c                   14.305(2)
_cell_angle_alpha                66.376(2)
_cell_angle_beta                 81.629(2)
_cell_angle_gamma                75.031(2)
_cell_volume                     2129.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.255
_cell_measurement_theta_max      27.446

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             926
_exptl_transmission_factor_min   0.6884
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.632
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'normal focus-sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24898
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.556
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9614
_reflns_number_gt                8696
_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       'APEX2, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Shelxle-2014 (Sheldrick, 2014)'
_computing_publication_material  ?
_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)+(0.0319P)²+1.2502P] 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         9614
_refine_ls_number_parameters     479
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.81323(2) 0.61759(2) 0.69139(2) 0.01550(4) Uani 1 1 d . . . . .
N1 N 0.80954(11) 0.71184(12) 0.86485(10) 0.0176(3) Uani 1 1 d . . . . .
Cl1 Cl 0.92079(4) 0.43415(4) 0.77067(4) 0.02992(10) Uani 1 1 d . . . . .
P1 P 0.65696(4) 0.54075(4) 0.74279(3) 0.01841(9) Uani 1 1 d . . . . .
P2 P 0.75393(4) 0.76247(4) 0.55102(3) 0.01915(9) Uani 1 1 d . . . . .
N2 N 0.69930(12) 0.88951(11) 0.65839(10) 0.0185(3) Uani 1 1 d . . . . .
P3 P 0.96420(4) 0.67493(4) 0.72638(3) 0.01781(9) Uani 1 1 d . . . . .
N3 N 0.56104(12) 0.71555(12) 0.79346(11) 0.0188(3) Uani 1 1 d . . . . .
Al1 Al 0.70098(4) 0.75402(4) 0.76825(4) 0.01509(10) Uani 1 1 d . . . . .
C1 C 0.50191(14) 0.86887(14) 0.84408(12) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.42175(15) 0.94871(15) 0.86660(14) 0.0234(4) Uani 1 1 d . . . . .
H2 H 0.4440 1.0019 0.8823 0.028 Uiso 1 1 calc R U . . .
C3 C 0.30852(16) 0.95166(17) 0.86636(15) 0.0303(4) Uani 1 1 d . . . . .
H3 H 0.2528 1.0055 0.8832 0.036 Uiso 1 1 calc R U . . .
C4 C 0.27872(16) 0.87498(18) 0.84122(16) 0.0327(4) Uani 1 1 d . . . . .
H4 H 0.2015 0.8756 0.8421 0.039 Uiso 1 1 calc R U . . .
N4 N 0.62202(11) 0.85807(11) 0.84765(10) 0.0161(3) Uani 1 1 d . . . . .
C5 C 0.35883(15) 0.79657(16) 0.81461(15) 0.0269(4) Uani 1 1 d . . . . .
H5 H 0.3356 0.7466 0.7950 0.032 Uiso 1 1 calc R U . . .
C6 C 0.47377(14) 0.79067(14) 0.81651(13) 0.0193(3) Uani 1 1 d . . . . .
C7 C 0.65872(14) 0.96135(14) 0.78843(13) 0.0191(3) Uani 1 1 d . . . . .
C8 C 0.65927(16) 1.03819(15) 0.82821(15) 0.0270(4) Uani 1 1 d . . . . .
H8 H 0.6369 1.0252 0.8978 0.032 Uiso 1 1 calc R U . . .
C9 C 0.69283(19) 1.13503(17) 0.76578(17) 0.0363(5) Uani 1 1 d . . . . .
H9 H 0.6928 1.1888 0.7923 0.044 Uiso 1 1 calc R U . . .
C10 C 0.72618(19) 1.15214(16) 0.66503(17) 0.0357(5) Uani 1 1 d . . . . .
H10 H 0.7486 1.2184 0.6224 0.043 Uiso 1 1 calc R U . . .
C11 C 0.72751(16) 1.07438(15) 0.62506(15) 0.0272(4) Uani 1 1 d . . . . .
H11 H 0.7507 1.0879 0.5555 0.033 Uiso 1 1 calc R U . . .
C12 C 0.69492(14) 0.97588(14) 0.68655(13) 0.0197(3) Uani 1 1 d . . . . .
C13 C 0.66585(14) 0.80190(14) 0.95027(12) 0.0183(3) Uani 1 1 d . . . . .
C14 C 0.61282(16) 0.81910(15) 1.03580(13) 0.0239(4) Uani 1 1 d . . . . .
H14 H 0.5401 0.8653 1.0321 0.029 Uiso 1 1 calc R U . . .
C15 C 0.66675(18) 0.76817(16) 1.12790(14) 0.0307(4) Uani 1 1 d . . . . .
H15 H 0.6308 0.7789 1.1875 0.037 Uiso 1 1 calc R U . . .
C16 C 0.77277(18) 0.70213(16) 1.13151(14) 0.0313(4) Uani 1 1 d . . . . .
H16 H 0.8114 0.6710 1.1931 0.038 Uiso 1 1 calc R U . . .
C17 C 0.82423(16) 0.68029(15) 1.04662(14) 0.0258(4) Uani 1 1 d . . . . .
H17 H 0.8962 0.6325 1.0515 0.031 Uiso 1 1 calc R U . . .
C18 C 0.77042(14) 0.72848(14) 0.95405(13) 0.0186(3) Uani 1 1 d . . . . .
C19 C 0.52960(15) 0.63762(15) 0.76258(14) 0.0225(4) Uani 1 1 d . . . . .
H19A H 0.4890 0.6772 0.6985 0.027 Uiso 1 1 calc R U . . .
H19B H 0.4792 0.5969 0.8161 0.027 Uiso 1 1 calc R U . . .
C20 C 0.67066(17) 0.42794(15) 0.87126(14) 0.0261(4) Uani 1 1 d . . . . .
H20 H 0.7354 0.3688 0.8652 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5683(2) 0.37570(19) 0.90966(17) 0.0397(5) Uani 1 1 d . . . . .
H21A H 0.5496 0.3537 0.8577 0.060 Uiso 1 1 calc R U . . .
H21B H 0.5043 0.4291 0.9230 0.060 Uiso 1 1 calc R U . . .
H21C H 0.5856 0.3110 0.9728 0.060 Uiso 1 1 calc R U . . .
C22 C 0.6998(2) 0.46424(19) 0.95096(15) 0.0380(5) Uani 1 1 d . . . . .
H22A H 0.7688 0.4918 0.9283 0.057 Uiso 1 1 calc R U . . .
H22B H 0.7110 0.4016 1.0164 0.057 Uiso 1 1 calc R U . . .
H22C H 0.6384 0.5226 0.9593 0.057 Uiso 1 1 calc R U . . .
C23 C 0.61822(17) 0.46898(17) 0.66916(15) 0.0299(4) Uani 1 1 d . . . . .
H23 H 0.6288 0.3905 0.7174 0.036 Uiso 1 1 calc R U . . .
C24 C 0.49613(19) 0.5017(2) 0.6419(2) 0.0446(6) Uani 1 1 d . . . . .
H24A H 0.4793 0.5781 0.5932 0.067 Uiso 1 1 calc R U . . .
H24B H 0.4476 0.4944 0.7038 0.067 Uiso 1 1 calc R U . . .
H24C H 0.4827 0.4537 0.6109 0.067 Uiso 1 1 calc R U . . .
C25 C 0.69938(19) 0.46645(19) 0.57989(17) 0.0368(5) Uani 1 1 d . . . . .
H25A H 0.6826 0.4181 0.5511 0.055 Uiso 1 1 calc R U . . .
H25B H 0.7762 0.4388 0.6032 0.055 Uiso 1 1 calc R U . . .
H25C H 0.6920 0.5408 0.5275 0.055 Uiso 1 1 calc R U . . .
C26 C 0.73752(15) 0.89934(14) 0.55512(13) 0.0216(3) Uani 1 1 d . . . . .
H26A H 0.8100 0.9224 0.5374 0.026 Uiso 1 1 calc R U . . .
H26B H 0.6820 0.9545 0.5060 0.026 Uiso 1 1 calc R U . . .
C27 C 0.61958(17) 0.77042(17) 0.49984(15) 0.0288(4) Uani 1 1 d . . . . .
H27 H 0.6036 0.6955 0.5356 0.035 Uiso 1 1 calc R U . . .
C28 C 0.52019(17) 0.84749(18) 0.52973(17) 0.0349(5) Uani 1 1 d . . . . .
H28A H 0.5185 0.9234 0.4823 0.052 Uiso 1 1 calc R U . . .
H28B H 0.5280 0.8409 0.5993 0.052 Uiso 1 1 calc R U . . .
H28C H 0.4503 0.8277 0.5268 0.052 Uiso 1 1 calc R U . . .
C29 C 0.6182(2) 0.7949(3) 0.38711(19) 0.0619(8) Uani 1 1 d . . . . .
H29A H 0.6320 0.8685 0.3475 0.093 Uiso 1 1 calc R U . . .
H29B H 0.5448 0.7917 0.3716 0.093 Uiso 1 1 calc R U . . .
H29C H 0.6767 0.7405 0.3692 0.093 Uiso 1 1 calc R U . . .
C30 C 0.87230(17) 0.75846(16) 0.45525(14) 0.0289(4) Uani 1 1 d . . . . .
H30 H 0.9384 0.7583 0.4882 0.035 Uiso 1 1 calc R U . . .
C31 C 0.8661(2) 0.8583(2) 0.35366(17) 0.0470(6) Uani 1 1 d . . . . .
H31A H 0.9414 0.8597 0.3210 0.071 Uiso 1 1 calc R U . . .
H31B H 0.8357 0.9258 0.3667 0.071 Uiso 1 1 calc R U . . .
H31C H 0.8172 0.8531 0.3085 0.071 Uiso 1 1 calc R U . . .
C32 C 0.9037(2) 0.65047(19) 0.43857(17) 0.0417(5) Uani 1 1 d . . . . .
H32A H 0.8431 0.6451 0.4048 0.063 Uiso 1 1 calc R U . . .
H32B H 0.9152 0.5888 0.5046 0.063 Uiso 1 1 calc R U . . .
H32C H 0.9730 0.6481 0.3955 0.063 Uiso 1 1 calc R U . . .
C33 C 0.92218(14) 0.64606(15) 0.86190(13) 0.0205(3) Uani 1 1 d . . . . .
H33A H 0.9229 0.5670 0.8990 0.025 Uiso 1 1 calc R U . . .
H33B H 0.9743 0.6661 0.8941 0.025 Uiso 1 1 calc R U . . .
C34 C 0.98125(16) 0.81954(16) 0.67913(15) 0.0275(4) Uani 1 1 d . . . . .
H34 H 0.9067 0.8670 0.6538 0.033 Uiso 1 1 calc R U . . .
C35 C 1.0076(2) 0.85408(19) 0.76133(19) 0.0422(5) Uani 1 1 d . . . . .
H35A H 1.0796 0.8088 0.7902 0.063 Uiso 1 1 calc R U . . .
H35B H 0.9482 0.8440 0.8156 0.063 Uiso 1 1 calc R U . . .
H35C H 1.0120 0.9315 0.7308 0.063 Uiso 1 1 calc R U . . .
C36 C 1.06487(19) 0.84876(19) 0.58742(18) 0.0395(5) Uani 1 1 d . . . . .
H36A H 1.0463 0.8279 0.5346 0.059 Uiso 1 1 calc R U . . .
H36B H 1.1409 0.8091 0.6092 0.059 Uiso 1 1 calc R U . . .
H36C H 1.0609 0.9280 0.5598 0.059 Uiso 1 1 calc R U . . .
C37 C 1.10457(14) 0.58324(16) 0.73370(14) 0.0237(4) Uani 1 1 d . . . . .
H37 H 1.0927 0.5084 0.7787 0.028 Uiso 1 1 calc R U . . .
C38 C 1.19307(17) 0.60194(19) 0.78544(18) 0.0362(5) Uani 1 1 d . . . . .
H38A H 1.2583 0.5402 0.7981 0.054 Uiso 1 1 calc R U . . .
H38B H 1.1614 0.6075 0.8505 0.054 Uiso 1 1 calc R U . . .
H38C H 1.2163 0.6701 0.7409 0.054 Uiso 1 1 calc R U . . .
C39 C 1.14992(17) 0.57425(19) 0.63162(16) 0.0355(5) Uani 1 1 d . . . . .
H39A H 1.0921 0.5603 0.6014 0.053 Uiso 1 1 calc R U . . .
H39B H 1.2161 0.5137 0.6426 0.053 Uiso 1 1 calc R U . . .
H39C H 1.1706 0.6431 0.5853 0.053 Uiso 1 1 calc R U . . .
C40 C 0.9898(15) 0.9091(7) 1.0416(11) 0.079(2) Uani 0.5 1 d G U P A -1
H40 H 0.9849 0.8346 1.0775 0.094 Uiso 0.5 1 calc R U P A -1
C41 C 0.9269(15) 0.9744(8) 0.9564(12) 0.069(2) Uani 0.5 1 d G U P A -1
H41 H 0.8789 0.9446 0.9340 0.083 Uiso 0.5 1 calc R U P A -1
C42 C 0.9341(16) 1.0834(8) 0.9039(12) 0.082(2) Uani 0.5 1 d G U P A -1
H42 H 0.8911 1.1280 0.8456 0.098 Uiso 0.5 1 calc R U P A -1
C43 C 1.0042(16) 1.1270(8) 0.9366(12) 0.079(2) Uani 0.5 1 d G U P A -1
H43 H 1.0091 1.2015 0.9007 0.094 Uiso 0.5 1 calc R U P A -1
C44 C 1.0671(15) 1.0617(8) 1.0219(12) 0.069(2) Uani 0.5 1 d G U P A -1
H44 H 1.1151 1.0916 1.0442 0.083 Uiso 0.5 1 calc R U P A -1
C45 C 1.0599(15) 0.9528(8) 1.0743(11) 0.082(2) Uani 0.5 1 d G U P A -1
H45 H 1.1029 0.9081 1.1326 0.098 Uiso 0.5 1 calc R U P A -1


_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 P2 2.2296(5) . ?
Rh1 P1 2.3194(5) . ?
Rh1 P3 2.3832(5) . ?
Rh1 Cl1 2.3983(5) . ?
Rh1 Al1 2.5400(6) . ?
N1 C18 1.382(2) . ?
N1 C33 1.453(2) . ?
N1 Al1 1.8826(15) . ?
P1 C19 1.8428(18) . ?
P1 C20 1.8603(19) . ?
P1 C23 1.8734(19) . ?
P2 C26 1.8471(18) . ?
P2 C30 1.8586(19) . ?
P2 C27 1.871(2) . ?
N2 C12 1.375(2) . ?
N2 C26 1.447(2) . ?
N2 Al1 1.8823(15) . ?
P3 C33 1.8395(18) . ?
P3 C37 1.8464(18) . ?
P3 C34 1.8682(19) . ?
N3 C6 1.384(2) . ?
N3 C19 1.454(2) . ?
N3 Al1 1.8789(15) . ?
Al1 N4 2.1227(14) . ?
C1 C2 1.378(2) . ?
C1 C6 1.407(2) . ?
C1 N4 1.459(2) . ?
C2 C3 1.390(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
N4 C13 1.467(2) . ?
N4 C7 1.472(2) . ?
C5 C6 1.405(2) . ?
C5 H5 0.9500 . ?
C7 C8 1.379(2) . ?
C7 C12 1.410(2) . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(2) . ?
C11 H11 0.9500 . ?
C13 C14 1.378(2) . ?
C13 C18 1.408(2) . ?
C14 C15 1.395(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(2) . ?
C17 H17 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.529(3) . ?
C20 C21 1.536(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.511(3) . ?
C23 C24 1.521(3) . ?
C23 H23 1.0000 . ?
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 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C29 1.512(3) . ?
C27 C28 1.528(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.527(3) . ?
C30 C31 1.537(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.531(3) . ?
C34 C36 1.532(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.527(3) . ?
C37 C38 1.530(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 H45 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
P2 Rh1 P1 101.206(18) . . ?
P2 Rh1 P3 99.286(19) . . ?
P1 Rh1 P3 151.711(17) . . ?
P2 Rh1 Cl1 150.122(18) . . ?
P1 Rh1 Cl1 86.048(19) . . ?
P3 Rh1 Cl1 85.828(19) . . ?
P2 Rh1 Al1 78.98(2) . . ?
P1 Rh1 Al1 83.989(19) . . ?
P3 Rh1 Al1 81.009(18) . . ?
Cl1 Rh1 Al1 130.84(2) . . ?
C18 N1 C33 117.82(14) . . ?
C18 N1 Al1 115.47(11) . . ?
C33 N1 Al1 125.59(11) . . ?
C19 P1 C20 101.94(9) . . ?
C19 P1 C23 107.67(9) . . ?
C20 P1 C23 99.77(9) . . ?
C19 P1 Rh1 112.77(6) . . ?
C20 P1 Rh1 112.23(6) . . ?
C23 P1 Rh1 120.26(6) . . ?
C26 P2 C30 102.51(9) . . ?
C26 P2 C27 104.18(9) . . ?
C30 P2 C27 110.80(9) . . ?
C26 P2 Rh1 116.78(6) . . ?
C30 P2 Rh1 104.05(6) . . ?
C27 P2 Rh1 117.56(7) . . ?
C12 N2 C26 118.74(14) . . ?
C12 N2 Al1 114.59(11) . . ?
C26 N2 Al1 123.48(11) . . ?
C33 P3 C37 102.24(8) . . ?
C33 P3 C34 102.32(9) . . ?
C37 P3 C34 108.58(9) . . ?
C33 P3 Rh1 95.45(6) . . ?
C37 P3 Rh1 116.99(6) . . ?
C34 P3 Rh1 125.76(6) . . ?
C6 N3 C19 116.30(14) . . ?
C6 N3 Al1 114.41(11) . . ?
C19 N3 Al1 126.54(11) . . ?
N3 Al1 N2 112.08(7) . . ?
N3 Al1 N1 126.33(7) . . ?
N2 Al1 N1 115.84(7) . . ?
N3 Al1 N4 83.06(6) . . ?
N2 Al1 N4 82.13(6) . . ?
N1 Al1 N4 80.92(6) . . ?
N3 Al1 Rh1 100.46(5) . . ?
N2 Al1 Rh1 102.31(5) . . ?
N1 Al1 Rh1 91.82(5) . . ?
N4 Al1 Rh1 172.64(4) . . ?
C2 C1 C6 122.28(16) . . ?
C2 C1 N4 122.93(15) . . ?
C6 C1 N4 114.79(14) . . ?
C1 C2 C3 120.20(17) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 118.65(17) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 121.65(18) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C1 N4 C13 114.76(13) . . ?
C1 N4 C7 113.14(13) . . ?
C13 N4 C7 113.19(13) . . ?
C1 N4 Al1 105.31(10) . . ?
C13 N4 Al1 105.11(10) . . ?
C7 N4 Al1 104.02(10) . . ?
C4 C5 C6 120.58(18) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N3 C6 C5 125.96(16) . . ?
N3 C6 C1 117.46(15) . . ?
C5 C6 C1 116.57(16) . . ?
C8 C7 C12 121.92(16) . . ?
C8 C7 N4 123.56(16) . . ?
C12 C7 N4 114.52(14) . . ?
C7 C8 C9 119.65(18) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 119.40(18) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 121.20(19) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 120.48(18) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
N2 C12 C11 126.22(16) . . ?
N2 C12 C7 116.41(15) . . ?
C11 C12 C7 117.31(16) . . ?
C14 C13 C18 122.00(16) . . ?
C14 C13 N4 124.45(16) . . ?
C18 C13 N4 113.54(14) . . ?
C13 C14 C15 119.52(17) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.34(17) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 121.23(17) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 120.28(17) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
N1 C18 C17 126.66(16) . . ?
N1 C18 C13 115.98(15) . . ?
C17 C18 C13 117.35(15) . . ?
N3 C19 P1 109.29(12) . . ?
N3 C19 H19A 109.8 . . ?
P1 C19 H19A 109.8 . . ?
N3 C19 H19B 109.8 . . ?
P1 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C22 C20 C21 110.11(17) . . ?
C22 C20 P1 111.89(13) . . ?
C21 C20 P1 114.25(14) . . ?
C22 C20 H20 106.7 . . ?
C21 C20 H20 106.7 . . ?
P1 C20 H20 106.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 113.07(18) . . ?
C25 C23 P1 112.87(14) . . ?
C24 C23 P1 115.96(14) . . ?
C25 C23 H23 104.5 . . ?
C24 C23 H23 104.5 . . ?
P1 C23 H23 104.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 P2 106.64(11) . . ?
N2 C26 H26A 110.4 . . ?
P2 C26 H26A 110.4 . . ?
N2 C26 H26B 110.4 . . ?
P2 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C29 C27 C28 109.27(18) . . ?
C29 C27 P2 117.95(17) . . ?
C28 C27 P2 112.47(13) . . ?
C29 C27 H27 105.4 . . ?
C28 C27 H27 105.4 . . ?
P2 C27 H27 105.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C31 111.82(17) . . ?
C32 C30 P2 112.78(15) . . ?
C31 C30 P2 117.29(15) . . ?
C32 C30 H30 104.5 . . ?
C31 C30 H30 104.5 . . ?
P2 C30 H30 104.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 C33 P3 106.67(11) . . ?
N1 C33 H33A 110.4 . . ?
P3 C33 H33A 110.4 . . ?
N1 C33 H33B 110.4 . . ?
P3 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C35 C34 C36 110.06(17) . . ?
C35 C34 P3 114.75(15) . . ?
C36 C34 P3 113.71(14) . . ?
C35 C34 H34 105.8 . . ?
C36 C34 H34 105.8 . . ?
P3 C34 H34 105.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 111.46(16) . . ?
C39 C37 P3 113.02(13) . . ?
C38 C37 P3 116.51(14) . . ?
C39 C37 H37 104.8 . . ?
C38 C37 H37 104.8 . . ?
P3 C37 H37 104.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 120.0 . . ?
C41 C40 H40 120.0 . . ?
C45 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?

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
C6 N3 Al1 N2 -59.25(13) . . . . ?
C19 N3 Al1 N2 101.14(15) . . . . ?
C6 N3 Al1 N1 92.65(13) . . . . ?
C19 N3 Al1 N1 -106.96(15) . . . . ?
C6 N3 Al1 N4 19.31(12) . . . . ?
C19 N3 Al1 N4 179.71(15) . . . . ?
C6 N3 Al1 Rh1 -167.23(11) . . . . ?
C19 N3 Al1 Rh1 -6.84(15) . . . . ?
C12 N2 Al1 N3 103.58(13) . . . . ?
C26 N2 Al1 N3 -96.93(14) . . . . ?
C12 N2 Al1 N1 -51.48(14) . . . . ?
C26 N2 Al1 N1 108.01(14) . . . . ?
C12 N2 Al1 N4 24.40(12) . . . . ?
C26 N2 Al1 N4 -176.11(14) . . . . ?
C12 N2 Al1 Rh1 -149.63(11) . . . . ?
C26 N2 Al1 Rh1 9.87(14) . . . . ?
C18 N1 Al1 N3 -49.72(15) . . . . ?
C33 N1 Al1 N3 117.87(14) . . . . ?
C18 N1 Al1 N2 101.26(13) . . . . ?
C33 N1 Al1 N2 -91.15(15) . . . . ?
C18 N1 Al1 N4 24.65(12) . . . . ?
C33 N1 Al1 N4 -167.76(15) . . . . ?
C18 N1 Al1 Rh1 -154.13(12) . . . . ?
C33 N1 Al1 Rh1 13.46(14) . . . . ?
C6 C1 C2 C3 2.4(3) . . . . ?
N4 C1 C2 C3 -177.06(16) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C2 C1 N4 C13 80.0(2) . . . . ?
C6 C1 N4 C13 -99.51(17) . . . . ?
C2 C1 N4 C7 -51.9(2) . . . . ?
C6 C1 N4 C7 128.54(15) . . . . ?
C2 C1 N4 Al1 -164.89(14) . . . . ?
C6 C1 N4 Al1 15.58(16) . . . . ?
C3 C4 C5 C6 2.5(3) . . . . ?
C19 N3 C6 C5 1.3(3) . . . . ?
Al1 N3 C6 C5 163.84(15) . . . . ?
C19 N3 C6 C1 -178.40(15) . . . . ?
Al1 N3 C6 C1 -15.9(2) . . . . ?
C4 C5 C6 N3 178.86(18) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
C2 C1 C6 N3 178.73(16) . . . . ?
N4 C1 C6 N3 -1.7(2) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
N4 C1 C6 C5 178.50(15) . . . . ?
C1 N4 C7 C8 88.5(2) . . . . ?
C13 N4 C7 C8 -44.2(2) . . . . ?
Al1 N4 C7 C8 -157.75(15) . . . . ?
C1 N4 C7 C12 -92.07(17) . . . . ?
C13 N4 C7 C12 135.21(15) . . . . ?
Al1 N4 C7 C12 21.67(16) . . . . ?
C12 C7 C8 C9 2.2(3) . . . . ?
N4 C7 C8 C9 -178.43(17) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C26 N2 C12 C11 -2.0(3) . . . . ?
Al1 N2 C12 C11 158.52(15) . . . . ?
C26 N2 C12 C7 -179.07(15) . . . . ?
Al1 N2 C12 C7 -18.54(19) . . . . ?
C10 C11 C12 N2 -175.50(18) . . . . ?
C10 C11 C12 C7 1.5(3) . . . . ?
C8 C7 C12 N2 174.72(16) . . . . ?
N4 C7 C12 N2 -4.7(2) . . . . ?
C8 C7 C12 C11 -2.6(3) . . . . ?
N4 C7 C12 C11 177.96(15) . . . . ?
C1 N4 C13 C14 -42.3(2) . . . . ?
C7 N4 C13 C14 89.7(2) . . . . ?
Al1 N4 C13 C14 -157.47(15) . . . . ?
C1 N4 C13 C18 138.89(15) . . . . ?
C7 N4 C13 C18 -89.18(17) . . . . ?
Al1 N4 C13 C18 23.69(16) . . . . ?
C18 C13 C14 C15 4.3(3) . . . . ?
N4 C13 C14 C15 -174.50(17) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 C17 -3.8(3) . . . . ?
C15 C16 C17 C18 2.2(3) . . . . ?
C33 N1 C18 C17 -6.2(3) . . . . ?
Al1 N1 C18 C17 162.41(15) . . . . ?
C33 N1 C18 C13 173.57(15) . . . . ?
Al1 N1 C18 C13 -17.83(19) . . . . ?
C16 C17 C18 N1 -177.86(18) . . . . ?
C16 C17 C18 C13 2.4(3) . . . . ?
C14 C13 C18 N1 174.56(16) . . . . ?
N4 C13 C18 N1 -6.6(2) . . . . ?
C14 C13 C18 C17 -5.7(3) . . . . ?
N4 C13 C18 C17 173.22(15) . . . . ?
C6 N3 C19 P1 -176.76(12) . . . . ?
Al1 N3 C19 P1 23.17(18) . . . . ?
C20 P1 C19 N3 91.23(13) . . . . ?
C23 P1 C19 N3 -164.34(12) . . . . ?
Rh1 P1 C19 N3 -29.32(14) . . . . ?
C19 P1 C20 C22 -67.96(16) . . . . ?
C23 P1 C20 C22 -178.52(15) . . . . ?
Rh1 P1 C20 C22 52.96(16) . . . . ?
C19 P1 C20 C21 58.02(17) . . . . ?
C23 P1 C20 C21 -52.54(17) . . . . ?
Rh1 P1 C20 C21 178.93(13) . . . . ?
C19 P1 C23 C25 132.35(16) . . . . ?
C20 P1 C23 C25 -121.68(16) . . . . ?
Rh1 P1 C23 C25 1.34(19) . . . . ?
C19 P1 C23 C24 -0.37(19) . . . . ?
C20 P1 C23 C24 105.60(18) . . . . ?
Rh1 P1 C23 C24 -131.38(15) . . . . ?
C12 N2 C26 P2 171.17(12) . . . . ?
Al1 N2 C26 P2 12.47(17) . . . . ?
C30 P2 C26 N2 -148.04(12) . . . . ?
C27 P2 C26 N2 96.41(13) . . . . ?
Rh1 P2 C26 N2 -35.05(13) . . . . ?
C26 P2 C27 C29 97.8(2) . . . . ?
C30 P2 C27 C29 -11.8(2) . . . . ?
Rh1 P2 C27 C29 -131.23(18) . . . . ?
C26 P2 C27 C28 -30.81(17) . . . . ?
C30 P2 C27 C28 -140.39(15) . . . . ?
Rh1 P2 C27 C28 100.19(15) . . . . ?
C26 P2 C30 C32 179.35(15) . . . . ?
C27 P2 C30 C32 -69.99(17) . . . . ?
Rh1 P2 C30 C32 57.26(16) . . . . ?
C26 P2 C30 C31 -48.56(19) . . . . ?
C27 P2 C30 C31 62.09(19) . . . . ?
Rh1 P2 C30 C31 -170.65(16) . . . . ?
C18 N1 C33 P3 -162.71(12) . . . . ?
Al1 N1 C33 P3 29.97(17) . . . . ?
C37 P3 C33 N1 -177.86(12) . . . . ?
C34 P3 C33 N1 69.74(13) . . . . ?
Rh1 P3 C33 N1 -58.70(11) . . . . ?
C33 P3 C34 C35 25.07(17) . . . . ?
C37 P3 C34 C35 -82.53(17) . . . . ?
Rh1 P3 C34 C35 131.16(13) . . . . ?
C33 P3 C34 C36 153.02(15) . . . . ?
C37 P3 C34 C36 45.42(17) . . . . ?
Rh1 P3 C34 C36 -100.89(15) . . . . ?
C33 P3 C37 C39 168.76(14) . . . . ?
C34 P3 C37 C39 -83.59(16) . . . . ?
Rh1 P3 C37 C39 66.07(15) . . . . ?
C33 P3 C37 C38 -60.22(17) . . . . ?
C34 P3 C37 C38 47.43(18) . . . . ?
Rh1 P3 C37 C38 -162.91(13) . . . . ?
C45 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C41 C40 C45 C44 0.0 . . . . ?

_refine_diff_density_max         0.756
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.059




# start Validation Reply Form
_vrf_PLAT220_16180_Complex-1-Cl  
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        3.4 Ratio 
RESPONSE: The large thermal motion of the complex manifests itself in the 
solid-state structure, especially in the isopropyl groups on the phosphine. 
In this case, the anisotropic displacement parameters describe this motion 
sufficiently.
;
_vrf_PLAT410_16180_Complex-1-Cl  
;
PROBLEM: Short Intra H...H Contact  H26A   ..  H34     ..       1.97 Ang.
RESPONSE: This is an effect of the ligand accommodating the steric repulsion 
present near the rhodium center due to the chloride and isopropyl groups. 
The geometry the ligand is forced to adopt leads to a methylene proton on C26 
and methine proton on C34 to have a close contact.
;
_vrf_PLAT911_16180_Complex-1-Cl  
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600         21 Report
RESPONSE: Some of the higher resolution spots were simply not observed in 
the measurement. In spite of this, the data completeness is still 98.3%.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene, Hexanes'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
