#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179732 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002813.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7002813
loop_
_publ_author_name
'Garralda, María A.'
'Hernández, Ricardo'
'Pinilla, Elena'
'Torres, M. Rosario'
'Zarandona, Malkoa'
_publ_section_title
;
 Selective formation of cis-diacyl, cis-PPh2R rhodium(III) complexes by
 the reaction of rhodium(III) cis-diacyl, trans-PPh2R complexes with
 aliphatic diamines
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              9860
_journal_page_last               9869
_journal_paper_doi               10.1039/b913244a
_journal_year                    2009
_chemical_formula_moiety         'C42 H40 N2 O2 P2 Rh, Cl O4'
_chemical_formula_sum            'C42 H40 Cl N2 O6 P2 Rh'
_chemical_formula_weight         869.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'geom or Fourier'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.8230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0986(7)
_cell_length_b                   15.6187(9)
_cell_length_c                   20.8399(13)
_cell_measurement_temperature    296(2)
_cell_volume                     3880.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_sigmaI/netI    0.1296
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36545
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    'constr or fixed'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0820P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                4706
_reflns_number_total             9649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913244a.txt
_cod_data_source_block           compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7002813
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.8172(4) 0.8955(3) 0.5954(2) 0.0468(12) Uani 1 1 d . . .
N2 N 0.5786(4) 0.9172(3) 0.5608(2) 0.0415(11) Uani 1 1 d . . .
H21 H 0.5675 0.9679 0.5387 0.050 Uiso 1 1 d . . .
H22 H 0.5074 0.8905 0.5532 0.050 Uiso 1 1 d . . .
O1 O 0.5131(3) 0.9034(2) 0.39784(19) 0.0525(11) Uani 1 1 d . . .
O2 O 0.6655(3) 1.0399(2) 0.48553(19) 0.0477(10) Uani 1 1 d . . .
P1 P 0.63349(11) 0.71157(8) 0.53436(7) 0.0339(3) Uani 1 1 d . . .
P2 P 0.79489(11) 0.81605(9) 0.42663(7) 0.0357(3) Uani 1 1 d . . .
Rh Rh 0.68579(3) 0.85552(2) 0.50216(2) 0.03136(14) Uani 1 1 d . . .
C1 C 0.5493(4) 0.8440(3) 0.4327(3) 0.0360(12) Uani 1 1 d . . .
C2 C 0.4828(4) 0.7620(3) 0.4277(2) 0.0333(12) Uani 1 1 d . . .
C3 C 0.5146(4) 0.6941(3) 0.4691(3) 0.0365(12) Uani 1 1 d . . .
C4 C 0.4511(5) 0.6194(4) 0.4625(3) 0.0490(15) Uani 1 1 d . . .
H4 H 0.4701 0.5746 0.4917 0.059 Uiso 1 1 calc R . .
C5 C 0.3609(5) 0.6113(4) 0.4135(3) 0.0555(16) Uani 1 1 d . . .
H5 H 0.3215 0.5599 0.4082 0.067 Uiso 1 1 calc R . .
C6 C 0.3281(5) 0.6780(4) 0.3720(3) 0.0579(17) Uani 1 1 d . . .
H6 H 0.2660 0.6723 0.3392 0.070 Uiso 1 1 calc R . .
C7 C 0.3878(4) 0.7542(4) 0.3791(3) 0.0451(14) Uani 1 1 d . . .
H7 H 0.3648 0.8001 0.3517 0.054 Uiso 1 1 calc R . .
C8 C 0.5648(4) 0.6901(3) 0.6050(3) 0.0389(13) Uani 1 1 d . . .
C9 C 0.4625(5) 0.7302(4) 0.6073(3) 0.0532(16) Uani 1 1 d . . .
H9 H 0.4347 0.7692 0.5748 0.064 Uiso 1 1 calc R . .
C10 C 0.4015(5) 0.7138(4) 0.6560(3) 0.0608(18) Uani 1 1 d . . .
H10 H 0.3334 0.7414 0.6560 0.073 Uiso 1 1 calc R . .
C11 C 0.4410(6) 0.6570(5) 0.7043(3) 0.072(2) Uani 1 1 d . . .
H11 H 0.3998 0.6452 0.7371 0.087 Uiso 1 1 calc R . .
C12 C 0.5428(6) 0.6174(5) 0.7039(3) 0.079(2) Uani 1 1 d . . .
H12 H 0.5709 0.5792 0.7369 0.095 Uiso 1 1 calc R . .
C13 C 0.6027(5) 0.6340(4) 0.6554(3) 0.0643(19) Uani 1 1 d . . .
H13 H 0.6712 0.6067 0.6563 0.077 Uiso 1 1 calc R . .
C14 C 0.7264(4) 0.6187(3) 0.5323(3) 0.0381(13) Uani 1 1 d . . .
C15 C 0.7139(5) 0.5626(3) 0.4796(3) 0.0493(15) Uani 1 1 d . . .
H15 H 0.6558 0.5708 0.4447 0.059 Uiso 1 1 calc R . .
C16 C 0.7864(6) 0.4952(4) 0.4788(4) 0.0643(19) Uani 1 1 d . . .
H16 H 0.7772 0.4570 0.4441 0.077 Uiso 1 1 calc R . .
C17 C 0.8743(6) 0.4853(4) 0.5310(4) 0.070(2) Uani 1 1 d . . .
H17 H 0.9240 0.4400 0.5305 0.084 Uiso 1 1 calc R . .
C18 C 0.8895(5) 0.5393(4) 0.5823(4) 0.0578(17) Uani 1 1 d . . .
H18 H 0.9489 0.5314 0.6165 0.069 Uiso 1 1 calc R . .
C19 C 0.8158(5) 0.6063(4) 0.5833(3) 0.0485(15) Uani 1 1 d . . .
H19 H 0.8258 0.6439 0.6184 0.058 Uiso 1 1 calc R . .
C20 C 0.6996(4) 0.9754(3) 0.4621(3) 0.0408(13) Uani 1 1 d . . .
C21 C 0.7446(4) 0.9824(3) 0.3997(3) 0.0412(13) Uani 1 1 d . . .
C22 C 0.7864(4) 0.9093(3) 0.3743(3) 0.0409(13) Uani 1 1 d . . .
C23 C 0.8223(5) 0.9123(4) 0.3142(3) 0.0512(15) Uani 1 1 d . . .
H23 H 0.8477 0.8630 0.2962 0.061 Uiso 1 1 calc R . .
C24 C 0.8196(5) 0.9906(4) 0.2813(3) 0.0617(18) Uani 1 1 d . . .
H24 H 0.8449 0.9942 0.2417 0.074 Uiso 1 1 calc R . .
C25 C 0.7795(6) 1.0616(4) 0.3077(3) 0.068(2) Uani 1 1 d . . .
H25 H 0.7777 1.1133 0.2855 0.081 Uiso 1 1 calc R . .
C26 C 0.7419(5) 1.0591(4) 0.3658(3) 0.0605(18) Uani 1 1 d . . .
H26 H 0.7146 1.1085 0.3825 0.073 Uiso 1 1 calc R . .
C27 C 0.9439(4) 0.7994(3) 0.4555(3) 0.0414(13) Uani 1 1 d . . .
C28 C 0.9760(5) 0.7465(4) 0.5088(3) 0.0506(15) Uani 1 1 d . . .
H28 H 0.9213 0.7223 0.5296 0.061 Uiso 1 1 calc R . .
C29 C 1.0873(5) 0.7289(4) 0.5314(3) 0.0649(18) Uani 1 1 d . . .
H29 H 1.1077 0.6945 0.5679 0.078 Uiso 1 1 calc R . .
C30 C 1.1683(5) 0.7626(4) 0.4997(4) 0.067(2) Uani 1 1 d . . .
H30 H 1.2436 0.7507 0.5148 0.080 Uiso 1 1 calc R . .
C31 C 1.1390(5) 0.8131(4) 0.4464(4) 0.070(2) Uani 1 1 d . . .
H31 H 1.1940 0.8348 0.4247 0.084 Uiso 1 1 calc R . .
C32 C 1.0262(5) 0.8323(4) 0.4243(4) 0.0597(18) Uani 1 1 d . . .
H32 H 1.0064 0.8676 0.3882 0.072 Uiso 1 1 calc R . .
C33 C 0.7584(5) 0.7264(3) 0.3715(3) 0.0413(13) Uani 1 1 d . . .
C34 C 0.6561(5) 0.7234(4) 0.3317(3) 0.0561(16) Uani 1 1 d . . .
H34 H 0.6077 0.7700 0.3296 0.067 Uiso 1 1 calc R . .
C35 C 0.6241(6) 0.6509(5) 0.2943(3) 0.073(2) Uani 1 1 d . . .
H35 H 0.5534 0.6489 0.2684 0.087 Uiso 1 1 calc R . .
C36 C 0.6945(7) 0.5825(5) 0.2948(3) 0.071(2) Uani 1 1 d . . .
H36 H 0.6710 0.5334 0.2712 0.085 Uiso 1 1 calc R . .
C37 C 0.7997(7) 0.5873(4) 0.3305(3) 0.076(2) Uani 1 1 d . . .
H37 H 0.8503 0.5430 0.3284 0.091 Uiso 1 1 calc R . .
C38 C 0.8323(6) 0.6580(4) 0.3699(3) 0.0591(17) Uani 1 1 d . . .
H38 H 0.9034 0.6597 0.3953 0.071 Uiso 1 1 calc R . .
C39 C 0.8594(5) 0.8267(4) 0.6422(3) 0.0587(17) Uani 1 1 d . . .
H39A H 0.8976 0.8517 0.6819 0.088 Uiso 1 1 calc R . .
H39B H 0.9106 0.7909 0.6238 0.088 Uiso 1 1 calc R . .
H39C H 0.7976 0.7929 0.6511 0.088 Uiso 1 1 calc R . .
C40 C 0.9169(5) 0.9421(4) 0.5803(3) 0.0659(19) Uani 1 1 d . . .
H40A H 0.8932 0.9840 0.5471 0.099 Uiso 1 1 calc R . .
H40B H 0.9671 0.9022 0.5652 0.099 Uiso 1 1 calc R . .
H40C H 0.9547 0.9702 0.6188 0.099 Uiso 1 1 calc R . .
C41 C 0.7513(5) 0.9567(4) 0.6283(3) 0.0530(16) Uani 1 1 d . . .
H41A H 0.7475 1.0114 0.6060 0.064 Uiso 1 1 calc R . .
H41B H 0.7891 0.9656 0.6728 0.064 Uiso 1 1 calc R . .
C42 C 0.6352(5) 0.9248(4) 0.6289(3) 0.0549(16) Uani 1 1 d . . .
H42A H 0.6377 0.8695 0.6504 0.066 Uiso 1 1 calc R . .
H42B H 0.5949 0.9645 0.6523 0.066 Uiso 1 1 calc R . .
Cl1 Cl 0.10703(16) 0.83810(12) 0.23365(9) 0.0700(5) Uani 1 1 d . . .
O3 O -0.0028(9) 0.8412(6) 0.2223(5) 0.197(4) Uiso 1 1 d . . .
O4 O 0.1387(9) 0.8750(7) 0.1744(6) 0.222(4) Uiso 1 1 d . . .
O5 O 0.1610(8) 0.8756(6) 0.2861(5) 0.209(4) Uiso 1 1 d . . .
O6 O 0.1554(9) 0.7600(8) 0.2290(5) 0.235(5) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C41 N1 C39 108.3(5) . . ?
C41 N1 C40 107.5(5) . . ?
C39 N1 C40 107.0(5) . . ?
C41 N1 Rh 102.2(3) . . ?
C39 N1 Rh 117.1(4) . . ?
C40 N1 Rh 114.2(4) . . ?
C42 N2 Rh 111.0(3) . . ?
C42 N2 H21 114.9 . . ?
Rh N2 H21 98.8 . . ?
C42 N2 H22 117.2 . . ?
Rh N2 H22 109.1 . . ?
H21 N2 H22 104.2 . . ?
C3 P1 C14 105.7(2) . . ?
C3 P1 C8 99.4(2) . . ?
C14 P1 C8 103.7(2) . . ?
C3 P1 Rh 98.07(17) . . ?
C14 P1 Rh 121.84(17) . . ?
C8 P1 Rh 123.85(18) . . ?
C22 P2 C33 104.8(3) . . ?
C22 P2 C27 105.4(2) . . ?
C33 P2 C27 102.7(3) . . ?
C22 P2 Rh 102.48(18) . . ?
C33 P2 Rh 122.16(18) . . ?
C27 P2 Rh 117.55(19) . . ?
C1 Rh C20 84.4(2) . . ?
C1 Rh N2 87.05(18) . . ?
C20 Rh N2 85.6(2) . . ?
C1 Rh P2 88.87(15) . . ?
C20 Rh P2 82.58(16) . . ?
N2 Rh P2 167.78(12) . . ?
C1 Rh N1 165.01(18) . . ?
C20 Rh N1 90.20(19) . . ?
N2 Rh N1 78.56(16) . . ?
P2 Rh N1 104.34(12) . . ?
C1 Rh P1 84.08(15) . . ?
C20 Rh P1 168.46(15) . . ?
N2 Rh P1 92.65(12) . . ?
P2 Rh P1 98.39(5) . . ?
N1 Rh P1 100.64(12) . . ?
O1 C1 C2 118.3(5) . . ?
O1 C1 Rh 122.1(4) . . ?
C2 C1 Rh 119.3(4) . . ?
C3 C2 C7 119.4(5) . . ?
C3 C2 C1 121.4(5) . . ?
C7 C2 C1 119.2(5) . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 P1 116.8(4) . . ?
C4 C3 P1 123.5(4) . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.6(6) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 119.8(6) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 120.0(5) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 C13 116.1(5) . . ?
C9 C8 P1 117.9(4) . . ?
C13 C8 P1 125.9(4) . . ?
C10 C9 C8 122.1(6) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C11 C10 C9 120.0(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.1(6) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 122.2(6) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 118.9 . . ?
C15 C14 C19 118.6(5) . . ?
C15 C14 P1 122.0(4) . . ?
C19 C14 P1 119.3(4) . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 118.6(6) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 122.1(6) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 119.1(6) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C18 120.9(6) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
O2 C20 C21 119.0(5) . . ?
O2 C20 Rh 121.9(4) . . ?
C21 C20 Rh 118.9(4) . . ?
C22 C21 C26 119.6(5) . . ?
C22 C21 C20 118.7(5) . . ?
C26 C21 C20 121.7(5) . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 P2 114.7(4) . . ?
C23 C22 P2 125.0(4) . . ?
C24 C23 C22 118.9(6) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C25 C24 C23 119.5(6) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 122.1(6) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C25 119.6(6) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C32 118.3(5) . . ?
C28 C27 P2 118.5(4) . . ?
C32 C27 P2 123.0(5) . . ?
C27 C28 C29 121.1(6) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 119.6(6) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.4(6) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 119.9(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.5(6) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C38 118.4(6) . . ?
C34 C33 P2 120.5(4) . . ?
C38 C33 P2 121.1(5) . . ?
C33 C34 C35 120.3(6) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 121.2(7) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 119.1(7) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C36 C37 C38 120.6(7) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 120.2(7) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
N1 C39 H39A 109.5 . . ?
N1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 H40A 109.5 . . ?
N1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 C42 111.6(5) . . ?
N1 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
N1 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
N2 C42 C41 107.6(5) . . ?
N2 C42 H42A 110.2 . . ?
C41 C42 H42A 110.2 . . ?
N2 C42 H42B 110.2 . . ?
C41 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
O3 Cl1 O5 118.7(6) . . ?
O3 Cl1 O6 117.0(6) . . ?
O5 Cl1 O6 107.4(6) . . ?
O3 Cl1 O4 103.6(6) . . ?
O5 Cl1 O4 111.1(6) . . ?
O6 Cl1 O4 96.6(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C41 1.486(7) . ?
N1 C39 1.482(7) . ?
N1 C40 1.488(7) . ?
N1 Rh 2.374(4) . ?
N2 C42 1.472(7) . ?
N2 Rh 2.155(4) . ?
N2 H21 0.9148 . ?
N2 H22 0.9463 . ?
O1 C1 1.213(6) . ?
O2 C20 1.222(6) . ?
P1 C3 1.824(5) . ?
P1 C14 1.840(5) . ?
P1 C8 1.841(5) . ?
P1 Rh 2.4597(13) . ?
P2 C22 1.812(5) . ?
P2 C33 1.817(6) . ?
P2 C27 1.819(5) . ?
P2 Rh 2.3042(14) . ?
Rh C1 2.009(5) . ?
Rh C20 2.068(5) . ?
C1 C2 1.507(7) . ?
C2 C3 1.381(7) . ?
C2 C7 1.401(7) . ?
C3 C4 1.390(7) . ?
C4 C5 1.367(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.395(7) . ?
C8 C13 1.384(8) . ?
C9 C10 1.378(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.392(8) . ?
C14 C19 1.394(8) . ?
C15 C16 1.372(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.349(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.496(8) . ?
C21 C22 1.390(7) . ?
C21 C26 1.389(7) . ?
C22 C23 1.395(7) . ?
C23 C24 1.399(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.364(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.363(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.385(7) . ?
C27 C32 1.379(8) . ?
C28 C29 1.376(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.358(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.397(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.369(8) . ?
C33 C38 1.396(7) . ?
C34 C35 1.392(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.364(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.362(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.393(9) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.493(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
Cl1 O3 1.311(10) . ?
Cl1 O5 1.311(11) . ?
Cl1 O6 1.363(12) . ?
Cl1 O4 1.471(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H21 O2 0.91 2.08 2.793(6) 133.4 .
N2 H22 O2 0.95 2.37 3.022(6) 125.4 3_676
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
C42 N2 Rh C1 167.3(4) . . . . ?
C42 N2 Rh C20 -108.0(4) . . . . ?
C42 N2 Rh P2 -122.0(6) . . . . ?
C42 N2 Rh N1 -16.9(4) . . . . ?
C42 N2 Rh P1 83.4(4) . . . . ?
C22 P2 Rh C1 71.3(2) . . . . ?
C33 P2 Rh C1 -45.4(3) . . . . ?
C27 P2 Rh C1 -173.7(2) . . . . ?
C22 P2 Rh C20 -13.2(2) . . . . ?
C33 P2 Rh C20 -129.9(3) . . . . ?
C27 P2 Rh C20 101.8(3) . . . . ?
C22 P2 Rh N2 0.8(6) . . . . ?
C33 P2 Rh N2 -115.9(6) . . . . ?
C27 P2 Rh N2 115.8(6) . . . . ?
C22 P2 Rh N1 -101.5(2) . . . . ?
C33 P2 Rh N1 141.8(2) . . . . ?
C27 P2 Rh N1 13.5(2) . . . . ?
C22 P2 Rh P1 155.15(18) . . . . ?
C33 P2 Rh P1 38.5(2) . . . . ?
C27 P2 Rh P1 -89.9(2) . . . . ?
C41 N1 Rh C1 2.7(9) . . . . ?
C39 N1 Rh C1 120.9(7) . . . . ?
C40 N1 Rh C1 -113.0(7) . . . . ?
C41 N1 Rh C20 71.5(4) . . . . ?
C39 N1 Rh C20 -170.3(4) . . . . ?
C40 N1 Rh C20 -44.2(4) . . . . ?
C41 N1 Rh N2 -13.9(3) . . . . ?
C39 N1 Rh N2 104.2(4) . . . . ?
C40 N1 Rh N2 -129.6(4) . . . . ?
C41 N1 Rh P2 153.9(3) . . . . ?
C39 N1 Rh P2 -88.0(4) . . . . ?
C40 N1 Rh P2 38.2(4) . . . . ?
C41 N1 Rh P1 -104.5(3) . . . . ?
C39 N1 Rh P1 13.7(4) . . . . ?
C40 N1 Rh P1 139.8(4) . . . . ?
C3 P1 Rh C1 3.8(2) . . . . ?
C14 P1 Rh C1 118.0(3) . . . . ?
C8 P1 Rh C1 -103.3(3) . . . . ?
C3 P1 Rh C20 9.8(8) . . . . ?
C14 P1 Rh C20 124.1(8) . . . . ?
C8 P1 Rh C20 -97.3(9) . . . . ?
C3 P1 Rh N2 90.6(2) . . . . ?
C14 P1 Rh N2 -155.2(3) . . . . ?
C8 P1 Rh N2 -16.5(2) . . . . ?
C3 P1 Rh P2 -84.18(17) . . . . ?
C14 P1 Rh P2 30.1(2) . . . . ?
C8 P1 Rh P2 168.7(2) . . . . ?
C3 P1 Rh N1 169.4(2) . . . . ?
C14 P1 Rh N1 -76.3(3) . . . . ?
C8 P1 Rh N1 62.3(2) . . . . ?
C20 Rh C1 O1 -7.1(5) . . . . ?
N2 Rh C1 O1 78.8(5) . . . . ?
P2 Rh C1 O1 -89.7(4) . . . . ?
N1 Rh C1 O1 62.5(9) . . . . ?
P1 Rh C1 O1 171.7(5) . . . . ?
C20 Rh C1 C2 178.9(4) . . . . ?
N2 Rh C1 C2 -95.2(4) . . . . ?
P2 Rh C1 C2 96.3(4) . . . . ?
N1 Rh C1 C2 -111.5(7) . . . . ?
P1 Rh C1 C2 -2.3(4) . . . . ?
O1 C1 C2 C3 -175.2(5) . . . . ?
Rh C1 C2 C3 -1.0(6) . . . . ?
O1 C1 C2 C7 5.9(7) . . . . ?
Rh C1 C2 C7 -179.9(4) . . . . ?
C7 C2 C3 C4 -0.8(7) . . . . ?
C1 C2 C3 C4 -179.7(5) . . . . ?
C7 C2 C3 P1 -176.0(4) . . . . ?
C1 C2 C3 P1 5.0(6) . . . . ?
C14 P1 C3 C2 -132.0(4) . . . . ?
C8 P1 C3 C2 120.8(4) . . . . ?
Rh P1 C3 C2 -5.6(4) . . . . ?
C14 P1 C3 C4 52.9(5) . . . . ?
C8 P1 C3 C4 -54.2(5) . . . . ?
Rh P1 C3 C4 179.3(4) . . . . ?
C2 C3 C4 C5 3.2(8) . . . . ?
P1 C3 C4 C5 178.1(5) . . . . ?
C3 C4 C5 C6 -3.3(9) . . . . ?
C4 C5 C6 C7 1.0(10) . . . . ?
C5 C6 C7 C2 1.4(9) . . . . ?
C3 C2 C7 C6 -1.5(8) . . . . ?
C1 C2 C7 C6 177.4(5) . . . . ?
C3 P1 C8 C9 -48.7(5) . . . . ?
C14 P1 C8 C9 -157.5(5) . . . . ?
Rh P1 C8 C9 57.7(5) . . . . ?
C3 P1 C8 C13 128.0(6) . . . . ?
C14 P1 C8 C13 19.1(6) . . . . ?
Rh P1 C8 C13 -125.6(5) . . . . ?
C13 C8 C9 C10 -1.2(9) . . . . ?
P1 C8 C9 C10 175.7(5) . . . . ?
C8 C9 C10 C11 0.3(10) . . . . ?
C9 C10 C11 C12 0.7(11) . . . . ?
C10 C11 C12 C13 -0.7(12) . . . . ?
C11 C12 C13 C8 -0.2(12) . . . . ?
C9 C8 C13 C12 1.2(10) . . . . ?
P1 C8 C13 C12 -175.5(6) . . . . ?
C3 P1 C14 C15 14.0(5) . . . . ?
C8 P1 C14 C15 118.0(5) . . . . ?
Rh P1 C14 C15 -96.3(5) . . . . ?
C3 P1 C14 C19 -169.5(4) . . . . ?
C8 P1 C14 C19 -65.4(5) . . . . ?
Rh P1 C14 C19 80.3(5) . . . . ?
C19 C14 C15 C16 1.6(8) . . . . ?
P1 C14 C15 C16 178.2(5) . . . . ?
C14 C15 C16 C17 -1.4(9) . . . . ?
C15 C16 C17 C18 0.5(10) . . . . ?
C16 C17 C18 C19 0.2(10) . . . . ?
C15 C14 C19 C18 -1.0(8) . . . . ?
P1 C14 C19 C18 -177.7(4) . . . . ?
C17 C18 C19 C14 0.1(9) . . . . ?
C1 Rh C20 O2 98.2(5) . . . . ?
N2 Rh C20 O2 10.7(5) . . . . ?
P2 Rh C20 O2 -172.2(5) . . . . ?
N1 Rh C20 O2 -67.8(5) . . . . ?
P1 Rh C20 O2 92.2(9) . . . . ?
C1 Rh C20 C21 -77.0(4) . . . . ?
N2 Rh C20 C21 -164.5(4) . . . . ?
P2 Rh C20 C21 12.6(4) . . . . ?
N1 Rh C20 C21 117.0(4) . . . . ?
P1 Rh C20 C21 -83.0(9) . . . . ?
O2 C20 C21 C22 178.1(5) . . . . ?
Rh C20 C21 C22 -6.5(7) . . . . ?
O2 C20 C21 C26 -4.2(8) . . . . ?
Rh C20 C21 C26 171.1(4) . . . . ?
C26 C21 C22 C23 -1.8(8) . . . . ?
C20 C21 C22 C23 175.9(5) . . . . ?
C26 C21 C22 P2 175.5(4) . . . . ?
C20 C21 C22 P2 -6.8(7) . . . . ?
C33 P2 C22 C21 143.1(4) . . . . ?
C27 P2 C22 C21 -108.9(4) . . . . ?
Rh P2 C22 C21 14.6(4) . . . . ?
C33 P2 C22 C23 -39.7(5) . . . . ?
C27 P2 C22 C23 68.2(5) . . . . ?
Rh P2 C22 C23 -168.2(5) . . . . ?
C21 C22 C23 C24 2.4(9) . . . . ?
P2 C22 C23 C24 -174.6(4) . . . . ?
C22 C23 C24 C25 -1.6(9) . . . . ?
C23 C24 C25 C26 0.2(11) . . . . ?
C22 C21 C26 C25 0.4(9) . . . . ?
C20 C21 C26 C25 -177.2(6) . . . . ?
C24 C25 C26 C21 0.4(11) . . . . ?
C22 P2 C27 C28 164.1(4) . . . . ?
C33 P2 C27 C28 -86.4(5) . . . . ?
Rh P2 C27 C28 50.7(5) . . . . ?
C22 P2 C27 C32 -20.5(6) . . . . ?
C33 P2 C27 C32 89.1(5) . . . . ?
Rh P2 C27 C32 -133.8(5) . . . . ?
C32 C27 C28 C29 1.9(9) . . . . ?
P2 C27 C28 C29 177.6(5) . . . . ?
C27 C28 C29 C30 -1.7(10) . . . . ?
C28 C29 C30 C31 0.2(10) . . . . ?
C29 C30 C31 C32 1.2(11) . . . . ?
C28 C27 C32 C31 -0.5(9) . . . . ?
P2 C27 C32 C31 -176.0(5) . . . . ?
C30 C31 C32 C27 -1.0(10) . . . . ?
C22 P2 C33 C34 -59.7(5) . . . . ?
C27 P2 C33 C34 -169.7(5) . . . . ?
Rh P2 C33 C34 55.8(5) . . . . ?
C22 P2 C33 C38 122.0(5) . . . . ?
C27 P2 C33 C38 12.0(5) . . . . ?
Rh P2 C33 C38 -122.5(4) . . . . ?
C38 C33 C34 C35 4.7(9) . . . . ?
P2 C33 C34 C35 -173.7(5) . . . . ?
C33 C34 C35 C36 -2.0(10) . . . . ?
C34 C35 C36 C37 -3.0(11) . . . . ?
C35 C36 C37 C38 5.1(11) . . . . ?
C34 C33 C38 C37 -2.6(9) . . . . ?
P2 C33 C38 C37 175.7(5) . . . . ?
C36 C37 C38 C33 -2.3(10) . . . . ?
C39 N1 C41 C42 -80.6(6) . . . . ?
C40 N1 C41 C42 164.1(5) . . . . ?
Rh N1 C41 C42 43.6(5) . . . . ?
Rh N2 C42 C41 45.7(5) . . . . ?
N1 C41 C42 N2 -62.3(6) . . . . ?
