#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:34:07 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298039 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134129.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_7134129
loop_
_publ_author_name
'El Kadiri, Mustapha'
'Cherradi, Abdelhaq'
'Filippov, Oleg A.'
'Duhayon, Carine'
'César, Vincent'
'Shubina, Elena S.'
'Lahcini, Mohammed'
'Valyaev, Dmitry A.'
'Canac, Yves'
_publ_section_title
;
 Pushing the limits of electron donation for cis-chelating ligands
 via an alliance of phosphonium ylide and anionic abnormal NHC.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2778
_journal_page_last               2781
_journal_paper_doi               10.1039/d4cc06177b
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C50 H45 Mn N2 O4 P Rh, C4 H8 O'
_chemical_formula_sum            'C54 H53 Mn N2 O5 P Rh'
_chemical_formula_weight         998.8
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-12-16T18:41:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-12-17 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                107.4030(10)
_cell_angle_beta                 110.8530(10)
_cell_angle_gamma                94.5710(10)
_cell_formula_units_Z            2
_cell_length_a                   12.51570(10)
_cell_length_b                   14.6557(2)
_cell_length_c                   15.2251(2)
_cell_measurement_reflns_used    58042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.81
_cell_measurement_theta_min      3.21
_cell_volume                     2435.42(6)
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2021)'
_computing_data_collection
'XtaLAB Synergy, Dualflex,HyPix, (Rigaku, 2021)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            77758
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.488
_diffrn_reflns_theta_min         4.492
_exptl_absorpt_coefficient_mu    5.546
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         9608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0485P)²+2.3253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0
_reflns_number_gt                9172
_reflns_number_total             9608
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06177b2.cif
_cod_data_source_block           complex_5a
_cod_depositor_comments
'Adding full bibliography for 7134129--7134130.cif.'
_cod_original_cell_volume        2435.42(5)
_cod_database_code               7134129
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.43626(19) 0.71904(16) 0.66746(17) 0.0244(4) Uani 1 1 d . . . . .
C2 C 0.6276(2) 0.66855(19) 0.6926(2) 0.0344(6) Uani 1 1 d . . . . .
C3 C 0.48869(17) 0.58272(15) 0.76836(15) 0.0180(4) Uani 1 1 d . . . . .
C4 C 0.47368(18) 0.42989(15) 0.78461(15) 0.0184(4) Uani 1 1 d . . . . .
C5 C 0.36830(18) 0.45469(14) 0.76371(15) 0.0180(4) Uani 1 1 d . . . . .
C6 C 0.26175(18) 0.38975(15) 0.74872(17) 0.0215(4) Uani 1 1 d . . . . .
H6A H 0.202893 0.371654 0.679154 0.026 Uiso 1 1 calc R U . . .
H6B H 0.227191 0.422955 0.795653 0.026 Uiso 1 1 calc R U . . .
C7 C 0.29984(17) 0.29724(15) 0.76932(15) 0.0189(4) Uani 1 1 d . . . . .
H7 H 0.2915 0.300621 0.833084 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4883(2) 0.17481(18) 0.8185(2) 0.0334(5) Uani 1 1 d . . . . .
C9 C 0.6438(2) 0.30962(17) 0.82762(19) 0.0291(5) Uani 1 1 d . . . . .
C11 C 0.5967(2) 0.76831(18) 0.93161(18) 0.0346(5) Uani 1 1 d . . . . .
H11 H 0.577562 0.730829 0.967208 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5262(2) 0.82605(18) 0.8873(2) 0.0390(6) Uani 1 1 d . . . . .
H12 H 0.45195 0.834423 0.887849 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5862(3) 0.86921(18) 0.8419(2) 0.0449(7) Uani 1 1 d . . . . .
H13 H 0.55899 0.91181 0.806442 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6936(2) 0.8382(2) 0.8583(2) 0.0440(7) Uani 1 1 d . . . . .
H14 H 0.750929 0.856334 0.835764 0.053 Uiso 1 1 calc R U . . .
C15 C 0.7007(2) 0.77517(18) 0.9145(2) 0.0365(6) Uani 1 1 d . . . . .
H15 H 0.763352 0.743644 0.936388 0.044 Uiso 1 1 calc R U . . .
C21 C 0.66487(18) 0.50961(15) 0.79835(16) 0.0197(4) Uani 1 1 d . . . . .
C22 C 0.75480(19) 0.54223(16) 0.89387(17) 0.0231(4) Uani 1 1 d . . . . .
C23 C 0.8688(2) 0.53859(17) 0.90090(19) 0.0294(5) Uani 1 1 d . . . . .
H23 H 0.931622 0.56216 0.96521 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8922(2) 0.50139(18) 0.8161(2) 0.0310(5) Uani 1 1 d . . . . .
C25 C 0.8000(2) 0.46741(17) 0.7225(2) 0.0301(5) Uani 1 1 d . . . . .
H25 H 0.8158 0.442018 0.66431 0.036 Uiso 1 1 calc R U . . .
C26 C 0.68507(19) 0.46944(16) 0.71151(17) 0.0239(4) Uani 1 1 d . . . . .
C27 C 0.7300(2) 0.57429(18) 0.98711(17) 0.0291(5) Uani 1 1 d . . . . .
H27A H 0.660927 0.603618 0.974089 0.044 Uiso 1 1 calc R U . . .
H27B H 0.797452 0.622575 1.042042 0.044 Uiso 1 1 calc R U . . .
H27C H 0.715645 0.51755 1.005869 0.044 Uiso 1 1 calc R U . . .
C28 C 1.0144(2) 0.4924(2) 0.8251(3) 0.0461(7) Uani 1 1 d . . . . .
H28A H 1.022765 0.424814 0.817096 0.069 Uiso 1 1 calc R U . . .
H28B H 1.070828 0.536254 0.891267 0.069 Uiso 1 1 calc R U . . .
H28C H 1.029174 0.510306 0.772739 0.069 Uiso 1 1 calc R U . . .
C29 C 0.5852(2) 0.42573(19) 0.60977(18) 0.0329(5) Uani 1 1 d . . . . .
H29A H 0.539327 0.366182 0.605955 0.049 Uiso 1 1 calc R U . . .
H29B H 0.616177 0.409604 0.557544 0.049 Uiso 1 1 calc R U . . .
H29C H 0.535099 0.472982 0.59967 0.049 Uiso 1 1 calc R U . . .
C31 C 0.27796(17) 0.59206(14) 0.73103(16) 0.0187(4) Uani 1 1 d . . . . .
C32 C 0.20530(18) 0.57094(15) 0.63038(16) 0.0217(4) Uani 1 1 d . . . . .
C33 C 0.10643(19) 0.61219(16) 0.60949(17) 0.0256(5) Uani 1 1 d . . . . .
H33 H 0.056452 0.599305 0.541469 0.031 Uiso 1 1 calc R U . . .
C34 C 0.07888(19) 0.67158(16) 0.68524(18) 0.0258(5) Uani 1 1 d . . . . .
C35 C 0.15163(19) 0.68785(16) 0.78371(17) 0.0252(4) Uani 1 1 d . . . . .
H35 H 0.133166 0.727605 0.836039 0.03 Uiso 1 1 calc R U . . .
C36 C 0.25119(18) 0.64804(15) 0.80911(16) 0.0216(4) Uani 1 1 d . . . . .
C37 C 0.2331(2) 0.50530(17) 0.54777(17) 0.0278(5) Uani 1 1 d . . . . .
H37A H 0.312071 0.531142 0.556048 0.042 Uiso 1 1 calc R U . . .
H37B H 0.1765 0.502684 0.482579 0.042 Uiso 1 1 calc R U . . .
H37C H 0.228648 0.439368 0.550943 0.042 Uiso 1 1 calc R U . . .
C38 C -0.0279(2) 0.71624(19) 0.6632(2) 0.0358(6) Uani 1 1 d . . . . .
H38A H -0.084211 0.685734 0.682576 0.054 Uiso 1 1 calc R U . . .
H38B H -0.063767 0.705337 0.591267 0.054 Uiso 1 1 calc R U . . .
H38C H -0.005021 0.786635 0.701453 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3223(2) 0.66316(18) 0.91741(17) 0.0296(5) Uani 1 1 d . . . . .
H39A H 0.373843 0.616263 0.921161 0.044 Uiso 1 1 calc R U . . .
H39B H 0.269764 0.653205 0.950041 0.044 Uiso 1 1 calc R U . . .
H39C H 0.369476 0.729872 0.951551 0.044 Uiso 1 1 calc R U . . .
C41 C 0.21082(19) 0.16205(16) 0.55696(16) 0.0228(4) Uani 1 1 d . . . . .
C42 C 0.3063(2) 0.20814(17) 0.54902(17) 0.0267(5) Uani 1 1 d . . . . .
H42 H 0.366809 0.255034 0.606946 0.032 Uiso 1 1 calc R U . . .
C43 C 0.3133(2) 0.1855(2) 0.45598(19) 0.0367(6) Uani 1 1 d . . . . .
H43 H 0.378229 0.21753 0.450302 0.044 Uiso 1 1 calc R U . . .
C44 C 0.2265(3) 0.1170(2) 0.37231(19) 0.0388(6) Uani 1 1 d . . . . .
H44 H 0.232376 0.101335 0.309198 0.047 Uiso 1 1 calc R U . . .
C45 C 0.1308(3) 0.07082(19) 0.37912(18) 0.0368(6) Uani 1 1 d . . . . .
H45 H 0.070924 0.02387 0.320761 0.044 Uiso 1 1 calc R U . . .
C46 C 0.1220(2) 0.09285(17) 0.47091(17) 0.0300(5) Uani 1 1 d . . . . .
H46 H 0.056092 0.061234 0.475663 0.036 Uiso 1 1 calc R U . . .
C51 C 0.04919(19) 0.20262(15) 0.65144(16) 0.0225(4) Uani 1 1 d . . . . .
C52 C -0.0101(2) 0.24120(18) 0.57896(18) 0.0304(5) Uani 1 1 d . . . . .
H52 H 0.026638 0.25709 0.539029 0.036 Uiso 1 1 calc R U . . .
C53 C -0.1216(2) 0.25662(19) 0.5645(2) 0.0349(5) Uani 1 1 d . . . . .
H53 H -0.16047 0.283731 0.515401 0.042 Uiso 1 1 calc R U . . .
C54 C -0.1765(2) 0.2328(2) 0.6211(3) 0.0443(7) Uani 1 1 d . . . . .
H54 H -0.25386 0.241964 0.610021 0.053 Uiso 1 1 calc R U . . .
C55 C -0.1191(3) 0.1957(3) 0.6933(3) 0.0567(9) Uani 1 1 d . . . . .
H55 H -0.156649 0.180124 0.732842 0.068 Uiso 1 1 calc R U . . .
C56 C -0.0068(2) 0.1808(2) 0.7092(2) 0.0400(6) Uani 1 1 d . . . . .
H56 H 0.032246 0.155495 0.759838 0.048 Uiso 1 1 calc R U . . .
C61 C 0.21880(18) 0.08786(15) 0.71923(16) 0.0212(4) Uani 1 1 d . . . . .
C62 C 0.2345(2) 0.10092(17) 0.81811(17) 0.0267(5) Uani 1 1 d . . . . .
H62 H 0.235414 0.163131 0.86168 0.032 Uiso 1 1 calc R U . . .
C63 C 0.2487(2) 0.02369(18) 0.85298(19) 0.0324(5) Uani 1 1 d . . . . .
H63 H 0.259635 0.033022 0.920349 0.039 Uiso 1 1 calc R U . . .
C64 C 0.2469(2) -0.06639(17) 0.7900(2) 0.0337(5) Uani 1 1 d . . . . .
H64 H 0.255958 -0.119366 0.813901 0.04 Uiso 1 1 calc R U . . .
C65 C 0.2320(2) -0.08065(17) 0.6924(2) 0.0329(5) Uani 1 1 d . . . . .
H65 H 0.231362 -0.143242 0.649692 0.039 Uiso 1 1 calc R U . . .
C66 C 0.2180(2) -0.00401(17) 0.65603(18) 0.0270(5) Uani 1 1 d . . . . .
H66 H 0.207958 -0.013998 0.588735 0.032 Uiso 1 1 calc R U . . .
C71 C -0.0027(4) 0.1234(5) 0.9392(3) 0.111(2) Uani 1 1 d . . . . .
H71A H 0.018437 0.184914 0.929143 0.133 Uiso 1 1 calc R U . . .
H71B H 0.064713 0.090821 0.948858 0.133 Uiso 1 1 calc R U . . .
C72 C -0.0326(5) 0.1453(5) 1.0305(4) 0.116(2) Uani 1 1 d . . . . .
H72A H -0.009439 0.21596 1.071037 0.14 Uiso 1 1 calc R U . . .
H72B H 0.004182 0.107815 1.073324 0.14 Uiso 1 1 calc R U . . .
C73 C -0.1687(4) 0.1096(4) 0.9781(4) 0.108(2) Uani 1 1 d . . . . .
H73A H -0.193443 0.051122 0.99157 0.129 Uiso 1 1 calc R U . . .
H73B H -0.207773 0.161694 1.002615 0.129 Uiso 1 1 calc R U . . .
C74 C -0.1973(3) 0.0864(3) 0.8724(3) 0.0598(9) Uani 1 1 d . . . . .
H74A H -0.265361 0.030996 0.832584 0.072 Uiso 1 1 calc R U . . .
H74B H -0.217191 0.143503 0.852868 0.072 Uiso 1 1 calc R U . . .
N1 N 0.54619(15) 0.51039(12) 0.78752(12) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.37715(14) 0.54637(12) 0.75417(13) 0.0178(3) Uani 1 1 d . . . . .
O1 O 0.36546(15) 0.73174(13) 0.60014(13) 0.0325(4) Uani 1 1 d . . . . .
O2 O 0.6784(2) 0.64729(17) 0.64091(19) 0.0534(6) Uani 1 1 d . . . . .
O3 O 0.50463(17) 0.10489(15) 0.8346(2) 0.0547(6) Uani 1 1 d . . . . .
O4 O 0.74022(15) 0.31073(14) 0.84438(17) 0.0423(5) Uani 1 1 d . . . . .
O5 O -0.1010(2) 0.0619(2) 0.85501(19) 0.0767(8) Uani 1 1 d . . . . .
P1 P 0.19950(4) 0.19019(4) 0.67662(4) 0.01850(11) Uani 1 1 d . . . . .
Mn1 Mn 0.55400(3) 0.71406(2) 0.77143(3) 0.02261(9) Uani 1 1 d . . . . .
Rh1 Rh 0.48450(2) 0.29676(2) 0.80037(2) 0.01944(6) Uani 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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'
H H 0 0 '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
O1 C1 Mn1 172.7(2) . . ?
O2 C2 Mn1 173.8(2) . . ?
N2 C3 N1 102.66(17) . . ?
N2 C3 Mn1 128.36(15) . . ?
N1 C3 Mn1 128.81(15) . . ?
C5 C4 N1 103.79(17) . . ?
C5 C4 Rh1 117.11(15) . . ?
N1 C4 Rh1 139.09(15) . . ?
C4 C5 N2 109.08(18) . . ?
C4 C5 C6 123.46(18) . . ?
N2 C5 C6 127.39(18) . . ?
C5 C6 C7 106.68(16) . . ?
C5 C6 H6A 110.4 . . ?
C7 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
C7 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C6 C7 P1 110.53(14) . . ?
C6 C7 Rh1 113.63(13) . . ?
P1 C7 Rh1 115.69(10) . . ?
C6 C7 H7 105.3 . . ?
P1 C7 H7 105.3 . . ?
Rh1 C7 H7 105.3 . . ?
O3 C8 Rh1 171.9(2) . . ?
O4 C9 Rh1 175.0(2) . . ?
C12 C11 C15 109.0(2) . . ?
C12 C11 Mn1 71.18(15) . . ?
C15 C11 Mn1 70.27(15) . . ?
C12 C11 H11 125.5 . . ?
C15 C11 H11 125.5 . . ?
Mn1 C11 H11 124.7 . . ?
C13 C12 C11 107.5(3) . . ?
C13 C12 Mn1 69.53(16) . . ?
C11 C12 Mn1 70.96(15) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
Mn1 C12 H12 124.9 . . ?
C12 C13 C14 108.4(2) . . ?
C12 C13 Mn1 72.23(15) . . ?
C14 C13 Mn1 70.18(15) . . ?
C12 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
Mn1 C13 H13 123.4 . . ?
C13 C14 C15 108.0(3) . . ?
C13 C14 Mn1 71.05(15) . . ?
C15 C14 Mn1 71.66(14) . . ?
C13 C14 H14 126 . . ?
C15 C14 H14 126 . . ?
Mn1 C14 H14 123 . . ?
C11 C15 C14 107.0(2) . . ?
C11 C15 Mn1 71.46(14) . . ?
C14 C15 Mn1 69.52(14) . . ?
C11 C15 H15 126.5 . . ?
C14 C15 H15 126.5 . . ?
Mn1 C15 H15 124.2 . . ?
C22 C21 C26 122.0(2) . . ?
C22 C21 N1 119.86(19) . . ?
C26 C21 N1 118.01(19) . . ?
C21 C22 C23 117.9(2) . . ?
C21 C22 C27 121.41(19) . . ?
C23 C22 C27 120.6(2) . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 118.9(2) . . ?
C23 C24 C28 120.9(2) . . ?
C25 C24 C28 120.1(2) . . ?
C24 C25 C26 121.9(2) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 117.8(2) . . ?
C25 C26 C29 121.1(2) . . ?
C21 C26 C29 121.1(2) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C31 C32 122.00(19) . . ?
C36 C31 N2 119.12(18) . . ?
C32 C31 N2 118.58(18) . . ?
C31 C32 C33 117.8(2) . . ?
C31 C32 C37 120.67(19) . . ?
C33 C32 C37 121.6(2) . . ?
C34 C33 C32 122.0(2) . . ?
C34 C33 H33 119 . . ?
C32 C33 H33 119 . . ?
C35 C34 C33 118.0(2) . . ?
C35 C34 C38 119.7(2) . . ?
C33 C34 C38 122.3(2) . . ?
C34 C35 C36 122.5(2) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C31 C36 C35 117.6(2) . . ?
C31 C36 C39 122.55(19) . . ?
C35 C36 C39 119.8(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 C46 119.6(2) . . ?
C42 C41 P1 120.70(17) . . ?
C46 C41 P1 119.69(17) . . ?
C41 C42 C43 119.8(2) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.6(2) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 120.0(2) . . ?
C44 C45 H45 120 . . ?
C46 C45 H45 120 . . ?
C45 C46 C41 119.8(2) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
C56 C51 C52 118.1(2) . . ?
C56 C51 P1 120.76(19) . . ?
C52 C51 P1 120.94(17) . . ?
C53 C52 C51 120.9(2) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.1(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 119.8(2) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.6(3) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C51 120.4(3) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C62 C61 C66 119.2(2) . . ?
C62 C61 P1 118.94(16) . . ?
C66 C61 P1 121.86(17) . . ?
C63 C62 C61 120.4(2) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 119.9(2) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 120.6(2) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C66 120.4(2) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 119.5(2) . . ?
C65 C66 H66 120.3 . . ?
C61 C66 H66 120.3 . . ?
O5 C71 C72 108.4(4) . . ?
O5 C71 H71A 110 . . ?
C72 C71 H71A 110 . . ?
O5 C71 H71B 110 . . ?
C72 C71 H71B 110 . . ?
H71A C71 H71B 108.4 . . ?
C71 C72 C73 100.2(4) . . ?
C71 C72 H72A 111.7 . . ?
C73 C72 H72A 111.7 . . ?
C71 C72 H72B 111.7 . . ?
C73 C72 H72B 111.7 . . ?
H72A C72 H72B 109.5 . . ?
C74 C73 C72 105.4(4) . . ?
C74 C73 H73A 110.7 . . ?
C72 C73 H73A 110.7 . . ?
C74 C73 H73B 110.7 . . ?
C72 C73 H73B 110.7 . . ?
H73A C73 H73B 108.8 . . ?
O5 C74 C73 107.5(4) . . ?
O5 C74 H74A 110.2 . . ?
C73 C74 H74A 110.2 . . ?
O5 C74 H74B 110.2 . . ?
C73 C74 H74B 110.2 . . ?
H74A C74 H74B 108.5 . . ?
C3 N1 C4 113.45(17) . . ?
C3 N1 C21 124.34(17) . . ?
C4 N1 C21 121.85(16) . . ?
C3 N2 C5 111.01(16) . . ?
C3 N2 C31 127.11(17) . . ?
C5 N2 C31 121.88(17) . . ?
C74 O5 C71 106.3(3) . . ?
C7 P1 C41 112.96(10) . . ?
C7 P1 C61 110.09(10) . . ?
C41 P1 C61 110.08(10) . . ?
C7 P1 C51 111.56(10) . . ?
C41 P1 C51 105.14(10) . . ?
C61 P1 C51 106.74(10) . . ?
C1 Mn1 C2 89.82(11) . . ?
C1 Mn1 C3 97.76(9) . . ?
C2 Mn1 C3 95.63(10) . . ?
C1 Mn1 C14 119.07(10) . . ?
C2 Mn1 C14 90.03(13) . . ?
C3 Mn1 C14 142.77(9) . . ?
C1 Mn1 C13 90.29(10) . . ?
C2 Mn1 C13 117.15(12) . . ?
C3 Mn1 C13 146.31(11) . . ?
C14 Mn1 C13 38.76(11) . . ?
C1 Mn1 C15 154.93(10) . . ?
C2 Mn1 C15 99.97(12) . . ?
C3 Mn1 C15 104.10(9) . . ?
C14 Mn1 C15 38.82(10) . . ?
C13 Mn1 C15 64.68(10) . . ?
C1 Mn1 C11 132.73(10) . . ?
C2 Mn1 C11 136.60(11) . . ?
C3 Mn1 C11 87.55(9) . . ?
C14 Mn1 C11 64.21(11) . . ?
C13 Mn1 C11 63.76(11) . . ?
C15 Mn1 C11 38.27(11) . . ?
C1 Mn1 C12 97.47(10) . . ?
C2 Mn1 C12 153.86(12) . . ?
C3 Mn1 C12 108.10(10) . . ?
C14 Mn1 C12 64.47(12) . . ?
C13 Mn1 C12 38.24(12) . . ?
C15 Mn1 C12 64.26(11) . . ?
C11 Mn1 C12 37.86(10) . . ?
C9 Rh1 C8 87.43(10) . . ?
C9 Rh1 C4 95.23(9) . . ?
C8 Rh1 C4 176.67(10) . . ?
C9 Rh1 C7 174.16(8) . . ?
C8 Rh1 C7 98.33(9) . . ?
C4 Rh1 C7 78.98(8) . . ?
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
C1 O1 1.168(3) . ?
C1 Mn1 1.763(2) . ?
C2 O2 1.166(3) . ?
C2 Mn1 1.773(3) . ?
C3 N2 1.370(3) . ?
C3 N1 1.372(3) . ?
C3 Mn1 2.011(2) . ?
C4 C5 1.349(3) . ?
C4 N1 1.410(3) . ?
C4 Rh1 2.045(2) . ?
C5 N2 1.394(3) . ?
C5 C6 1.479(3) . ?
C6 C7 1.554(3) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 P1 1.769(2) . ?
C7 Rh1 2.189(2) . ?
C7 H7 1 . ?
C8 O3 1.140(3) . ?
C8 Rh1 1.890(2) . ?
C9 O4 1.139(3) . ?
C9 Rh1 1.868(2) . ?
C11 C12 1.409(4) . ?
C11 C15 1.418(4) . ?
C11 Mn1 2.170(3) . ?
C11 H11 0.95 . ?
C12 C13 1.412(4) . ?
C12 Mn1 2.173(3) . ?
C12 H12 0.95 . ?
C13 C14 1.415(4) . ?
C13 Mn1 2.138(3) . ?
C13 H13 0.95 . ?
C14 C15 1.423(4) . ?
C14 Mn1 2.127(3) . ?
C14 H14 0.95 . ?
C15 Mn1 2.155(2) . ?
C15 H15 0.95 . ?
C21 C22 1.394(3) . ?
C21 C26 1.398(3) . ?
C21 N1 1.436(3) . ?
C22 C23 1.399(3) . ?
C22 C27 1.507(3) . ?
C23 C24 1.386(4) . ?
C23 H23 0.95 . ?
C24 C25 1.387(4) . ?
C24 C28 1.507(3) . ?
C25 C26 1.392(3) . ?
C25 H25 0.95 . ?
C26 C29 1.508(3) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C31 C36 1.394(3) . ?
C31 C32 1.397(3) . ?
C31 N2 1.441(3) . ?
C32 C33 1.397(3) . ?
C32 C37 1.506(3) . ?
C33 C34 1.392(3) . ?
C33 H33 0.95 . ?
C34 C35 1.383(3) . ?
C34 C38 1.509(3) . ?
C35 C36 1.397(3) . ?
C35 H35 0.95 . ?
C36 C39 1.505(3) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C41 C42 1.386(3) . ?
C41 C46 1.403(3) . ?
C41 P1 1.804(2) . ?
C42 C43 1.391(3) . ?
C42 H42 0.95 . ?
C43 C44 1.373(4) . ?
C43 H43 0.95 . ?
C44 C45 1.380(4) . ?
C44 H44 0.95 . ?
C45 C46 1.384(3) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C51 C56 1.392(3) . ?
C51 C52 1.395(3) . ?
C51 P1 1.817(2) . ?
C52 C53 1.380(3) . ?
C52 H52 0.95 . ?
C53 C54 1.379(4) . ?
C53 H53 0.95 . ?
C54 C55 1.370(4) . ?
C54 H54 0.95 . ?
C55 C56 1.386(4) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C61 C62 1.397(3) . ?
C61 C66 1.398(3) . ?
C61 P1 1.805(2) . ?
C62 C63 1.385(3) . ?
C62 H62 0.95 . ?
C63 C64 1.373(4) . ?
C63 H63 0.95 . ?
C64 C65 1.377(4) . ?
C64 H64 0.95 . ?
C65 C66 1.391(3) . ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
C71 O5 1.406(5) . ?
C71 C72 1.515(6) . ?
C71 H71A 0.99 . ?
C71 H71B 0.99 . ?
C72 C73 1.567(7) . ?
C72 H72A 0.99 . ?
C72 H72B 0.99 . ?
C73 C74 1.441(6) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 O5 1.376(4) . ?
C74 H74A 0.99 . ?
C74 H74B 0.99 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C5 N2 0.2(2) . . . . ?
Rh1 C4 C5 N2 -179.10(13) . . . . ?
N1 C4 C5 C6 177.20(18) . . . . ?
Rh1 C4 C5 C6 -2.1(3) . . . . ?
C4 C5 C6 C7 3.9(3) . . . . ?
N2 C5 C6 C7 -179.59(19) . . . . ?
C5 C6 C7 P1 -135.83(15) . . . . ?
C5 C6 C7 Rh1 -3.8(2) . . . . ?
C15 C11 C12 C13 0.1(3) . . . . ?
Mn1 C11 C12 C13 -60.21(18) . . . . ?
C15 C11 C12 Mn1 60.35(18) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
Mn1 C12 C13 C14 -61.2(2) . . . . ?
C11 C12 C13 Mn1 61.12(17) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
Mn1 C13 C14 C15 -62.52(19) . . . . ?
C12 C13 C14 Mn1 62.48(19) . . . . ?
C12 C11 C15 C14 -0.2(3) . . . . ?
Mn1 C11 C15 C14 60.75(19) . . . . ?
C12 C11 C15 Mn1 -60.91(17) . . . . ?
C13 C14 C15 C11 0.1(3) . . . . ?
Mn1 C14 C15 C11 -62.01(18) . . . . ?
C13 C14 C15 Mn1 62.13(19) . . . . ?
C26 C21 C22 C23 3.4(3) . . . . ?
N1 C21 C22 C23 178.92(18) . . . . ?
C26 C21 C22 C27 -172.7(2) . . . . ?
N1 C21 C22 C27 2.9(3) . . . . ?
C21 C22 C23 C24 -1.7(3) . . . . ?
C27 C22 C23 C24 174.4(2) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C22 C23 C24 C28 -176.3(2) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C28 C24 C25 C26 176.4(2) . . . . ?
C24 C25 C26 C21 1.7(3) . . . . ?
C24 C25 C26 C29 -175.7(2) . . . . ?
C22 C21 C26 C25 -3.3(3) . . . . ?
N1 C21 C26 C25 -178.97(18) . . . . ?
C22 C21 C26 C29 174.0(2) . . . . ?
N1 C21 C26 C29 -1.6(3) . . . . ?
C36 C31 C32 C33 3.3(3) . . . . ?
N2 C31 C32 C33 176.97(18) . . . . ?
C36 C31 C32 C37 -176.35(19) . . . . ?
N2 C31 C32 C37 -2.6(3) . . . . ?
C31 C32 C33 C34 -0.7(3) . . . . ?
C37 C32 C33 C34 178.9(2) . . . . ?
C32 C33 C34 C35 -1.2(3) . . . . ?
C32 C33 C34 C38 -179.9(2) . . . . ?
C33 C34 C35 C36 0.8(3) . . . . ?
C38 C34 C35 C36 179.5(2) . . . . ?
C32 C31 C36 C35 -3.7(3) . . . . ?
N2 C31 C36 C35 -177.35(18) . . . . ?
C32 C31 C36 C39 173.9(2) . . . . ?
N2 C31 C36 C39 0.2(3) . . . . ?
C34 C35 C36 C31 1.6(3) . . . . ?
C34 C35 C36 C39 -176.0(2) . . . . ?
C46 C41 C42 C43 0.0(3) . . . . ?
P1 C41 C42 C43 -179.88(19) . . . . ?
C41 C42 C43 C44 -0.7(4) . . . . ?
C42 C43 C44 C45 0.9(4) . . . . ?
C43 C44 C45 C46 -0.4(4) . . . . ?
C44 C45 C46 C41 -0.2(4) . . . . ?
C42 C41 C46 C45 0.4(3) . . . . ?
P1 C41 C46 C45 -179.70(18) . . . . ?
C56 C51 C52 C53 -0.5(4) . . . . ?
P1 C51 C52 C53 -175.69(19) . . . . ?
C51 C52 C53 C54 -0.8(4) . . . . ?
C52 C53 C54 C55 1.5(4) . . . . ?
C53 C54 C55 C56 -0.8(5) . . . . ?
C54 C55 C56 C51 -0.4(5) . . . . ?
C52 C51 C56 C55 1.1(4) . . . . ?
P1 C51 C56 C55 176.3(3) . . . . ?
C66 C61 C62 C63 -0.2(3) . . . . ?
P1 C61 C62 C63 179.53(19) . . . . ?
C61 C62 C63 C64 -0.3(4) . . . . ?
C62 C63 C64 C65 0.5(4) . . . . ?
C63 C64 C65 C66 -0.3(4) . . . . ?
C64 C65 C66 C61 -0.1(4) . . . . ?
C62 C61 C66 C65 0.4(3) . . . . ?
P1 C61 C66 C65 -179.32(18) . . . . ?
O5 C71 C72 C73 -14.1(7) . . . . ?
C71 C72 C73 C74 -7.1(7) . . . . ?
C72 C73 C74 O5 26.6(6) . . . . ?
N2 C3 N1 C4 0.6(2) . . . . ?
Mn1 C3 N1 C4 176.17(14) . . . . ?
N2 C3 N1 C21 173.86(18) . . . . ?
Mn1 C3 N1 C21 -10.6(3) . . . . ?
C5 C4 N1 C3 -0.5(2) . . . . ?
Rh1 C4 N1 C3 178.47(17) . . . . ?
C5 C4 N1 C21 -173.93(18) . . . . ?
Rh1 C4 N1 C21 5.1(3) . . . . ?
C22 C21 N1 C3 97.9(2) . . . . ?
C26 C21 N1 C3 -86.4(2) . . . . ?
C22 C21 N1 C4 -89.4(2) . . . . ?
C26 C21 N1 C4 86.3(2) . . . . ?
N1 C3 N2 C5 -0.5(2) . . . . ?
Mn1 C3 N2 C5 -176.08(14) . . . . ?
N1 C3 N2 C31 -179.75(18) . . . . ?
Mn1 C3 N2 C31 4.7(3) . . . . ?
C4 C5 N2 C3 0.2(2) . . . . ?
C6 C5 N2 C3 -176.66(19) . . . . ?
C4 C5 N2 C31 179.51(18) . . . . ?
C6 C5 N2 C31 2.6(3) . . . . ?
C36 C31 N2 C3 -94.2(2) . . . . ?
C32 C31 N2 C3 91.9(2) . . . . ?
C36 C31 N2 C5 86.6(2) . . . . ?
C32 C31 N2 C5 -87.2(2) . . . . ?
C73 C74 O5 C71 -36.6(5) . . . . ?
C72 C71 O5 C74 31.6(6) . . . . ?
C6 C7 P1 C41 73.07(16) . . . . ?
Rh1 C7 P1 C41 -57.87(13) . . . . ?
C6 C7 P1 C61 -163.42(14) . . . . ?
Rh1 C7 P1 C61 65.64(13) . . . . ?
C6 C7 P1 C51 -45.12(17) . . . . ?
Rh1 C7 P1 C51 -176.05(10) . . . . ?
C42 C41 P1 C7 13.7(2) . . . . ?
C46 C41 P1 C7 -166.24(17) . . . . ?
C42 C41 P1 C61 -109.83(19) . . . . ?
C46 C41 P1 C61 70.2(2) . . . . ?
C42 C41 P1 C51 135.56(18) . . . . ?
C46 C41 P1 C51 -44.4(2) . . . . ?
C62 C61 P1 C7 43.2(2) . . . . ?
C66 C61 P1 C7 -137.02(18) . . . . ?
C62 C61 P1 C41 168.42(17) . . . . ?
C66 C61 P1 C41 -11.8(2) . . . . ?
C62 C61 P1 C51 -77.98(19) . . . . ?
C66 C61 P1 C51 101.8(2) . . . . ?
C56 C51 P1 C7 -86.4(2) . . . . ?
C52 C51 P1 C7 88.7(2) . . . . ?
C56 C51 P1 C41 150.8(2) . . . . ?
C52 C51 P1 C41 -34.1(2) . . . . ?
C56 C51 P1 C61 33.9(2) . . . . ?
C52 C51 P1 C61 -151.02(19) . . . . ?
