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#$Date: 2024-04-05 02:23:14 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715303.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_7715303
loop_
_publ_author_name
'Sanderson, Hugh J.'
'Kociok-Köhn, Gabriele'
'McMullin, Claire L.'
'Hintermair, Ulrich'
_publ_section_title
;
 Twinned versus linked organometallics - bimetallic "half-baguette"
 pentalenide complexes of Rh(I).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5881
_journal_page_last               5899
_journal_paper_doi               10.1039/d3dt04325h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H48 Cl3 Mg2 O6, C34 H22 O2 Rh'
_chemical_formula_sum            'C58 H70 Cl3 Mg2 O8 Rh'
_chemical_formula_weight         1153.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-20 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.8749(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.23888(15)
_cell_length_b                   14.65593(8)
_cell_length_c                   21.64988(19)
_cell_measurement_reflns_used    24325
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.7980
_cell_measurement_theta_min      4.7240
_cell_volume                     5618.32(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65504
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.955
_diffrn_reflns_theta_min         3.677
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       prism
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         11168
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0370P)²+3.2122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9844
_reflns_number_total             11168
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04325h2.cif
_cod_data_source_block           s22uh22
_cod_depositor_comments
'Adding full bibliography for 7715294--7715303.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715303
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.416
_shelx_estimated_absorpt_t_max   0.879
_oxdiff_exptl_absorpt_empirical_full_min 0.790
_oxdiff_exptl_absorpt_empirical_full_max 1.335
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Rh Rh 0.26891(2) 0.89301(2) 0.31249(2) 0.02120(5) Uani 1 1 d . . . . .
C1 C 0.17865(11) 0.99056(13) 0.26961(10) 0.0219(4) Uani 1 1 d . . . . .
H1 H 0.183040 1.058547 0.272105 0.026 Uiso 1 1 calc R U . . .
C2 C 0.14952(11) 0.93368(13) 0.31233(10) 0.0213(4) Uani 1 1 d . . . . .
C3 C 0.12061(11) 0.97583(13) 0.36380(9) 0.0202(4) Uani 1 1 d . . . . .
C4 C 0.16198(12) 1.04405(14) 0.40198(10) 0.0246(4) Uani 1 1 d . . . . .
H4 H 0.211573 1.058176 0.398245 0.029 Uiso 1 1 calc R U . . .
C5 C 0.13117(14) 1.09146(14) 0.44543(10) 0.0269(4) Uani 1 1 d . . . . .
H5 H 0.159775 1.137697 0.471170 0.032 Uiso 1 1 calc R U . . .
C6 C 0.05900(13) 1.07143(15) 0.45123(10) 0.0275(4) Uani 1 1 d . . . . .
H6 H 0.037739 1.104290 0.480525 0.033 Uiso 1 1 calc R U . . .
C7 C 0.01789(12) 1.00319(15) 0.41410(11) 0.0270(4) Uani 1 1 d . . . . .
H7 H -0.031448 0.988873 0.418397 0.032 Uiso 1 1 calc R U . . .
C8 C 0.04818(12) 0.95565(14) 0.37074(10) 0.0230(4) Uani 1 1 d . . . . .
H8 H 0.019460 0.908983 0.345554 0.028 Uiso 1 1 calc R U . . .
C9 C 0.13506(11) 0.84369(14) 0.28345(10) 0.0215(4) Uani 1 1 d . . . . .
C10 C 0.09790(11) 0.75857(13) 0.28601(10) 0.0225(4) Uani 1 1 d . . . . .
C11 C 0.06160(12) 0.72213(13) 0.33427(11) 0.0238(4) Uani 1 1 d . . . . .
C12 C 0.08663(13) 0.74327(14) 0.39893(11) 0.0284(5) Uani 1 1 d . . . . .
H12 H 0.127218 0.784983 0.412267 0.034 Uiso 1 1 calc R U . . .
C13 C 0.05316(17) 0.70429(17) 0.44420(13) 0.0398(6) Uani 1 1 d . . . . .
H13 H 0.071048 0.719627 0.487862 0.048 Uiso 1 1 calc R U . . .
C14 C -0.00613(17) 0.64323(18) 0.42569(14) 0.0444(7) Uani 1 1 d . . . . .
H14 H -0.028563 0.616075 0.456524 0.053 Uiso 1 1 calc R U . . .
C15 C -0.03227(15) 0.62225(16) 0.36200(15) 0.0405(6) Uani 1 1 d . . . . .
H15 H -0.073373 0.581184 0.348974 0.049 Uiso 1 1 calc R U . . .
C16 C 0.00103(13) 0.66067(15) 0.31695(12) 0.0300(5) Uani 1 1 d . . . . .
H16 H -0.017517 0.645101 0.273402 0.036 Uiso 1 1 calc R U . . .
C17 C 0.10640(12) 0.70913(13) 0.23221(10) 0.0232(4) Uani 1 1 d . . . . .
H17 H 0.086150 0.649917 0.221448 0.028 Uiso 1 1 calc R U . . .
C18 C 0.14848(11) 0.75789(14) 0.19629(10) 0.0224(4) Uani 1 1 d . . . . .
C19 C 0.17333(12) 0.72032(14) 0.14214(10) 0.0230(4) Uani 1 1 d . . . . .
C20 C 0.12597(13) 0.66112(15) 0.09997(11) 0.0287(5) Uani 1 1 d . . . . .
H20 H 0.077355 0.647663 0.106334 0.034 Uiso 1 1 calc R U . . .
C21 C 0.14794(15) 0.62159(16) 0.04924(12) 0.0352(5) Uani 1 1 d . . . . .
H21 H 0.114432 0.581723 0.021352 0.042 Uiso 1 1 calc R U . . .
C22 C 0.21805(16) 0.63973(17) 0.03897(12) 0.0371(5) Uani 1 1 d . . . . .
H22 H 0.233673 0.611686 0.004686 0.045 Uiso 1 1 calc R U . . .
C23 C 0.26532(16) 0.6992(2) 0.07918(14) 0.0443(6) Uani 1 1 d . . . . .
H23 H 0.313386 0.713179 0.071834 0.053 Uiso 1 1 calc R U . . .
C24 C 0.24364(14) 0.73913(18) 0.13038(12) 0.0369(6) Uani 1 1 d . . . . .
H24 H 0.277176 0.779683 0.157633 0.044 Uiso 1 1 calc R U . . .
C25 C 0.16496(11) 0.84365(14) 0.22726(10) 0.0214(4) Uani 1 1 d . . . . .
C26 C 0.19329(11) 0.93505(13) 0.21950(10) 0.0212(4) Uani 1 1 d . . . . .
C27 C 0.21080(12) 0.97672(14) 0.16249(10) 0.0246(4) Uani 1 1 d . . . . .
C28 C 0.17469(14) 0.94621(16) 0.10174(11) 0.0311(5) Uani 1 1 d . . . . .
H28 H 0.142760 0.894184 0.097048 0.037 Uiso 1 1 calc R U . . .
C29 C 0.18516(16) 0.99145(18) 0.04803(12) 0.0398(6) Uani 1 1 d . . . . .
H29 H 0.160639 0.969849 0.006893 0.048 Uiso 1 1 calc R U . . .
C30 C 0.23083(17) 1.06734(19) 0.05413(13) 0.0451(7) Uani 1 1 d . . . . .
H30 H 0.237942 1.097909 0.017310 0.054 Uiso 1 1 calc R U . . .
C31 C 0.26633(16) 1.09894(17) 0.11408(14) 0.0411(6) Uani 1 1 d . . . . .
H31 H 0.297653 1.151473 0.118294 0.049 Uiso 1 1 calc R U . . .
C32 C 0.25647(14) 1.05434(15) 0.16820(12) 0.0315(5) Uani 1 1 d . . . . .
H32 H 0.280848 1.076677 0.209170 0.038 Uiso 1 1 calc R U . . .
C33 C 0.35929(15) 0.8728(2) 0.29025(12) 0.0419(6) Uani 1 1 d . . . . .
O1 O 0.41703(12) 0.8617(2) 0.27924(12) 0.0782(9) Uani 1 1 d . . . . .
C34 C 0.31555(13) 0.87836(16) 0.39798(12) 0.0329(5) Uani 1 1 d . . . . .
O2 O 0.34891(12) 0.87114(16) 0.44986(9) 0.0514(5) Uani 1 1 d . . . . .
Mg1 Mg 0.59509(4) 0.72765(5) 0.62614(3) 0.02340(14) Uani 1 1 d . . . . .
Mg2 Mg 0.74468(4) 0.61901(5) 0.68689(3) 0.02317(14) Uani 1 1 d . . . . .
Cl1 Cl 0.61913(3) 0.61162(4) 0.71395(3) 0.03291(12) Uani 1 1 d . . . . .
Cl2 Cl 0.66968(3) 0.62486(3) 0.57262(2) 0.02739(11) Uani 1 1 d . . . . .
Cl3 Cl 0.71948(3) 0.78889(3) 0.68112(3) 0.02911(11) Uani 1 1 d . . . . .
O3 O 0.54009(9) 0.82155(11) 0.67135(9) 0.0351(4) Uani 1 1 d . . . . .
C35 C 0.4960(2) 0.8984(2) 0.64259(19) 0.0645(10) Uani 1 1 d . . . . .
H35A H 0.461150 0.880581 0.601884 0.077 Uiso 1 1 calc R U . . .
H35B H 0.529149 0.948043 0.634261 0.077 Uiso 1 1 calc R U . . .
C36 C 0.4523(3) 0.9288(3) 0.6899(2) 0.0832(13) Uani 1 1 d . . . . .
H36A H 0.443331 0.995480 0.687467 0.100 Uiso 1 1 calc R U . . .
H36B H 0.403238 0.896743 0.683012 0.100 Uiso 1 1 calc R U . . .
C37 C 0.5035(4) 0.9026(4) 0.7517(2) 0.115(2) Uani 1 1 d . . . . .
H37A H 0.536594 0.954527 0.769538 0.138 Uiso 1 1 calc R U . . .
H37B H 0.473663 0.885306 0.782548 0.138 Uiso 1 1 calc R U . . .
C38 C 0.5488(2) 0.8256(3) 0.74011(15) 0.0633(9) Uani 1 1 d . . . . .
H38A H 0.530855 0.768345 0.755751 0.076 Uiso 1 1 calc R U . . .
H38B H 0.602529 0.834707 0.762123 0.076 Uiso 1 1 calc R U . . .
O4 O 0.57741(9) 0.81438(11) 0.54677(8) 0.0330(4) Uani 1 1 d . . . . .
C39 C 0.6363(3) 0.8787(4) 0.5382(3) 0.0421(13) Uani 0.753(16) 1 d . U P A 1
H39A H 0.683107 0.845939 0.536137 0.051 Uiso 0.753(16) 1 calc R U P A 1
H39B H 0.648186 0.923400 0.573532 0.051 Uiso 0.753(16) 1 calc R U P A 1
C40 C 0.6019(4) 0.9253(5) 0.4761(3) 0.0645(18) Uani 0.753(16) 1 d . U P A 1
H40A H 0.563163 0.970396 0.480554 0.077 Uiso 0.753(16) 1 calc R U P A 1
H40B H 0.640763 0.955598 0.458209 0.077 Uiso 0.753(16) 1 calc R U P A 1
C41 C 0.5680(6) 0.8460(7) 0.4370(4) 0.077(2) Uani 0.753(16) 1 d . U P A 1
H41A H 0.606389 0.813080 0.420100 0.092 Uiso 0.753(16) 1 calc R U P A 1
H41B H 0.526546 0.865648 0.400973 0.092 Uiso 0.753(16) 1 calc R U P A 1
C39A C 0.6131(13) 0.9011(13) 0.5463(9) 0.048(4) Uani 0.247(16) 1 d . U P A 2
H39C H 0.658032 0.907957 0.582187 0.057 Uiso 0.247(16) 1 calc R U P A 2
H39D H 0.577737 0.952376 0.546379 0.057 Uiso 0.247(16) 1 calc R U P A 2
C40A C 0.6344(15) 0.8910(18) 0.4817(11) 0.079(6) Uani 0.247(16) 1 d . U P A 2
H40C H 0.668926 0.839276 0.480644 0.095 Uiso 0.247(16) 1 calc R U P A 2
H40D H 0.654492 0.947906 0.467460 0.095 Uiso 0.247(16) 1 calc R U P A 2
C41A C 0.5423(13) 0.8689(17) 0.4423(12) 0.062(6) Uani 0.247(16) 1 d . U P A 2
H41C H 0.506877 0.918012 0.447183 0.074 Uiso 0.247(16) 1 calc R U P A 2
H41D H 0.536510 0.853830 0.396823 0.074 Uiso 0.247(16) 1 calc R U P A 2
C42 C 0.53788(18) 0.7857(2) 0.48325(14) 0.0504(7) Uani 1 1 d . . . . .
H42A H 0.482731 0.794201 0.477013 0.060 Uiso 0.753(16) 1 calc R U P A 1
H42B H 0.548024 0.720603 0.476506 0.060 Uiso 0.753(16) 1 calc R U P A 1
H42C H 0.484737 0.769800 0.481766 0.060 Uiso 0.247(16) 1 calc R U P A 2
H42D H 0.562996 0.732477 0.469130 0.060 Uiso 0.247(16) 1 calc R U P A 2
O5 O 0.48993(9) 0.66686(11) 0.58950(8) 0.0314(3) Uani 1 1 d . . . . .
C43 C 0.43789(14) 0.65950(19) 0.63193(14) 0.0406(6) Uani 1 1 d . . . . .
H43A H 0.412619 0.718605 0.634774 0.049 Uiso 1 1 calc R U . . .
H43B H 0.465431 0.640745 0.675212 0.049 Uiso 1 1 calc R U . . .
C44 C 0.38173(17) 0.5887(2) 0.60240(17) 0.0553(8) Uani 1 1 d . . . . .
H44A H 0.339360 0.615902 0.570352 0.066 Uiso 1 1 calc R U . . .
H44B H 0.361421 0.556629 0.634945 0.066 Uiso 1 1 calc R U . . .
C45 C 0.42757(17) 0.52514(19) 0.57169(16) 0.0487(7) Uani 1 1 d . . . . .
H45A H 0.458025 0.482638 0.603196 0.058 Uiso 1 1 calc R U . . .
H45B H 0.394816 0.489540 0.536913 0.058 Uiso 1 1 calc R U . . .
C46 C 0.47650(18) 0.5896(2) 0.54673(15) 0.0554(9) Uani 1 1 d . . . . .
H46A H 0.524837 0.559967 0.545342 0.067 Uiso 1 1 calc R U . . .
H46B H 0.451019 0.609571 0.503176 0.067 Uiso 1 1 calc R U . . .
O6 O 0.75685(9) 0.47741(10) 0.67998(8) 0.0299(3) Uani 1 1 d . . . . .
C47 C 0.78456(15) 0.43999(16) 0.62732(13) 0.0372(5) Uani 1 1 d . . . . .
H47A H 0.835464 0.413286 0.643176 0.045 Uiso 1 1 calc R U . . .
H47B H 0.787530 0.488399 0.596126 0.045 Uiso 1 1 calc R U . . .
C48 C 0.7290(2) 0.3675(3) 0.5970(2) 0.0707(11) Uani 1 1 d . . . . .
H48A H 0.753291 0.306632 0.601473 0.085 Uiso 1 1 calc R U . . .
H48B H 0.708594 0.380365 0.551182 0.085 Uiso 1 1 calc R U . . .
C49 C 0.66666(16) 0.37103(18) 0.63246(15) 0.0455(7) Uani 1 1 d . . . . .
H49A H 0.625250 0.412143 0.611090 0.055 Uiso 1 1 calc R U . . .
H49B H 0.645825 0.309567 0.636582 0.055 Uiso 1 1 calc R U . . .
C50 C 0.70770(15) 0.40816(16) 0.69610(13) 0.0377(5) Uani 1 1 d . . . . .
H50A H 0.671958 0.435150 0.718927 0.045 Uiso 1 1 calc R U . . .
H50B H 0.737339 0.359813 0.722874 0.045 Uiso 1 1 calc R U . . .
O7 O 0.84811(9) 0.63661(11) 0.66552(8) 0.0310(3) Uani 1 1 d . . . . .
C51 C 0.92032(14) 0.5989(2) 0.69839(14) 0.0427(6) Uani 1 1 d . . . . .
H51A H 0.914625 0.535000 0.711254 0.051 Uiso 1 1 calc R U . . .
H51B H 0.942958 0.635230 0.736793 0.051 Uiso 1 1 calc R U . . .
C52 C 0.96789(17) 0.6037(2) 0.65137(18) 0.0560(8) Uani 1 1 d . . . . .
H52A H 0.962264 0.547711 0.625104 0.067 Uiso 1 1 calc R U . . .
H52B H 1.021814 0.611660 0.673076 0.067 Uiso 1 1 calc R U . . .
C53 C 0.93855(19) 0.6856(3) 0.6112(2) 0.0679(10) Uani 1 1 d . . . . .
H53A H 0.971430 0.739135 0.625152 0.082 Uiso 1 1 calc R U . . .
H53B H 0.936620 0.673287 0.565905 0.082 Uiso 1 1 calc R U . . .
C54 C 0.86300(16) 0.7021(2) 0.62011(17) 0.0571(9) Uani 1 1 d . . . . .
H54A H 0.859549 0.764875 0.636050 0.069 Uiso 1 1 calc R U . . .
H54B H 0.825238 0.695494 0.579058 0.069 Uiso 1 1 calc R U . . .
O8 O 0.79937(10) 0.61978(11) 0.78216(8) 0.0331(4) Uani 1 1 d . . . . .
C55 C 0.7862(2) 0.55224(19) 0.82699(13) 0.0507(8) Uani 1 1 d . . . . .
H55A H 0.826612 0.505578 0.835187 0.061 Uiso 1 1 calc R U . . .
H55B H 0.736916 0.521633 0.810875 0.061 Uiso 1 1 calc R U . . .
C56 C 0.7866(3) 0.6058(3) 0.88621(15) 0.0719(11) Uani 1 1 d . . . . .
H56A H 0.801885 0.567038 0.924632 0.086 Uiso 1 1 calc R U . . .
H56B H 0.736364 0.632457 0.884604 0.086 Uiso 1 1 calc R U . . .
C57 C 0.8446(2) 0.6794(2) 0.88552(14) 0.0550(8) Uani 1 1 d . . . . .
H57A H 0.836144 0.733442 0.910383 0.066 Uiso 1 1 calc R U . . .
H57B H 0.896639 0.656570 0.902508 0.066 Uiso 1 1 calc R U . . .
C58 C 0.8306(2) 0.7008(2) 0.81703(14) 0.0547(8) Uani 1 1 d . . . . .
H58A H 0.794691 0.752288 0.806163 0.066 Uiso 1 1 calc R U . . .
H58B H 0.878404 0.718235 0.806057 0.066 Uiso 1 1 calc R U . . .
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'
Rh Rh 0.0927 3.6045 '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
C33 Rh C34 90.98(11) . . ?
C33 Rh C1 127.97(10) . . ?
C34 Rh C1 127.69(9) . . ?
C33 Rh C26 101.86(9) . . ?
C34 Rh C26 165.08(9) . . ?
C1 Rh C26 37.55(7) . . ?
C33 Rh C2 164.20(10) . . ?
C34 Rh C2 104.10(9) . . ?
C1 Rh C2 37.55(7) . . ?
C26 Rh C2 62.57(7) . . ?
C33 Rh C25 109.77(10) . . ?
C34 Rh C25 144.59(9) . . ?
C1 Rh C25 60.27(7) . . ?
C26 Rh C25 36.30(7) . . ?
C2 Rh C25 59.87(7) . . ?
C33 Rh C9 140.61(10) . . ?
C34 Rh C9 114.05(9) . . ?
C1 Rh C9 59.52(7) . . ?
C26 Rh C9 59.65(7) . . ?
C2 Rh C9 35.43(7) . . ?
C25 Rh C9 34.37(6) . . ?
C26 C1 C2 108.83(17) . . ?
C26 C1 Rh 72.25(11) . . ?
C2 C1 Rh 73.01(12) . . ?
C26 C1 H1 125.5 . . ?
C2 C1 H1 125.5 . . ?
Rh C1 H1 125.5 . . ?
C1 C2 C9 107.80(17) . . ?
C1 C2 C3 119.75(17) . . ?
C9 C2 C3 129.93(18) . . ?
C1 C2 Rh 69.45(11) . . ?
C9 C2 Rh 80.61(12) . . ?
C3 C2 Rh 128.90(14) . . ?
C8 C3 C4 118.58(18) . . ?
C8 C3 C2 120.70(18) . . ?
C4 C3 C2 120.36(18) . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.66(19) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 120.5(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 120.5(2) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
C10 C9 C25 108.07(17) . . ?
C10 C9 C2 144.47(19) . . ?
C25 C9 C2 107.18(17) . . ?
C10 C9 Rh 133.88(15) . . ?
C25 C9 Rh 70.52(11) . . ?
C2 C9 Rh 63.96(11) . . ?
C17 C10 C9 105.65(18) . . ?
C17 C10 C11 123.99(18) . . ?
C9 C10 C11 130.25(19) . . ?
C12 C11 C16 117.1(2) . . ?
C12 C11 C10 122.54(19) . . ?
C16 C11 C10 120.3(2) . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 121.5(2) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C18 C17 C10 112.12(18) . . ?
C18 C17 H17 123.9 . . ?
C10 C17 H17 123.9 . . ?
C17 C18 C25 105.61(17) . . ?
C17 C18 C19 124.42(18) . . ?
C25 C18 C19 129.77(19) . . ?
C24 C19 C20 117.1(2) . . ?
C24 C19 C18 123.21(19) . . ?
C20 C19 C18 119.71(19) . . ?
C21 C20 C19 121.8(2) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.0(2) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C24 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C18 C25 C9 108.48(17) . . ?
C18 C25 C26 142.86(19) . . ?
C9 C25 C26 108.14(17) . . ?
C18 C25 Rh 131.51(15) . . ?
C9 C25 Rh 75.11(12) . . ?
C26 C25 Rh 65.09(11) . . ?
C1 C26 C25 107.39(17) . . ?
C1 C26 C27 120.98(18) . . ?
C25 C26 C27 128.91(18) . . ?
C1 C26 Rh 70.20(12) . . ?
C25 C26 Rh 78.61(12) . . ?
C27 C26 Rh 130.92(15) . . ?
C28 C27 C32 118.7(2) . . ?
C28 C27 C26 120.4(2) . . ?
C32 C27 C26 120.4(2) . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.8(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 120.5(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
O1 C33 Rh 176.8(3) . . ?
O2 C34 Rh 175.3(2) . . ?
O3 Mg1 O5 87.62(7) . . ?
O3 Mg1 O4 89.30(7) . . ?
O5 Mg1 O4 90.04(7) . . ?
O3 Mg1 Cl3 91.37(5) . . ?
O5 Mg1 Cl3 173.12(6) . . ?
O4 Mg1 Cl3 96.76(5) . . ?
O3 Mg1 Cl2 175.15(6) . . ?
O5 Mg1 Cl2 96.85(5) . . ?
O4 Mg1 Cl2 88.81(5) . . ?
Cl3 Mg1 Cl2 84.42(3) . . ?
O3 Mg1 Cl1 96.22(6) . . ?
O5 Mg1 Cl1 88.65(5) . . ?
O4 Mg1 Cl1 174.27(6) . . ?
Cl3 Mg1 Cl1 84.69(3) . . ?
Cl2 Mg1 Cl1 85.81(3) . . ?
O3 Mg1 Mg2 127.09(6) . . ?
O5 Mg1 Mg2 124.40(5) . . ?
O4 Mg1 Mg2 126.41(5) . . ?
Cl3 Mg1 Mg2 51.66(2) . . ?
Cl2 Mg1 Mg2 51.41(2) . . ?
Cl1 Mg1 Mg2 50.71(2) . . ?
O7 Mg2 O8 88.55(7) . . ?
O7 Mg2 O6 89.41(7) . . ?
O8 Mg2 O6 92.45(7) . . ?
O7 Mg2 Cl1 175.27(6) . . ?
O8 Mg2 Cl1 90.94(6) . . ?
O6 Mg2 Cl1 95.31(5) . . ?
O7 Mg2 Cl2 94.92(6) . . ?
O8 Mg2 Cl2 175.59(6) . . ?
O6 Mg2 Cl2 90.31(5) . . ?
Cl1 Mg2 Cl2 85.38(3) . . ?
O7 Mg2 Cl3 91.77(5) . . ?
O8 Mg2 Cl3 94.73(5) . . ?
O6 Mg2 Cl3 172.76(6) . . ?
Cl1 Mg2 Cl3 83.59(3) . . ?
Cl2 Mg2 Cl3 82.46(3) . . ?
O7 Mg2 Mg1 126.02(5) . . ?
O8 Mg2 Mg1 125.10(6) . . ?
O6 Mg2 Mg1 124.38(5) . . ?
Cl1 Mg2 Mg1 51.03(2) . . ?
Cl2 Mg2 Mg1 50.53(2) . . ?
Cl3 Mg2 Mg1 49.84(2) . . ?
Mg2 Cl1 Mg1 78.26(3) . . ?
Mg1 Cl2 Mg2 78.06(3) . . ?
Mg1 Cl3 Mg2 78.51(3) . . ?
C35 O3 C38 108.8(2) . . ?
C35 O3 Mg1 126.72(18) . . ?
C38 O3 Mg1 124.03(18) . . ?
O3 C35 C36 105.6(3) . . ?
O3 C35 H35A 110.6 . . ?
C36 C35 H35A 110.6 . . ?
O3 C35 H35B 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
C37 C36 C35 102.4(3) . . ?
C37 C36 H36A 111.3 . . ?
C35 C36 H36A 111.3 . . ?
C37 C36 H36B 111.3 . . ?
C35 C36 H36B 111.3 . . ?
H36A C36 H36B 109.2 . . ?
C38 C37 C36 107.7(3) . . ?
C38 C37 H37A 110.2 . . ?
C36 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
C36 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C37 C38 O3 106.3(3) . . ?
C37 C38 H38A 110.5 . . ?
O3 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
O3 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C39A O4 C42 112.0(8) . . ?
C42 O4 C39 106.1(3) . . ?
C39A O4 Mg1 124.3(8) . . ?
C42 O4 Mg1 122.94(16) . . ?
C39 O4 Mg1 121.1(2) . . ?
O4 C39 C40 104.0(4) . . ?
O4 C39 H39A 111.0 . . ?
C40 C39 H39A 111.0 . . ?
O4 C39 H39B 111.0 . . ?
C40 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?
C41 C40 C39 100.5(7) . . ?
C41 C40 H40A 111.7 . . ?
C39 C40 H40A 111.7 . . ?
C41 C40 H40B 111.7 . . ?
C39 C40 H40B 111.7 . . ?
H40A C40 H40B 109.4 . . ?
C40 C41 C42 104.2(6) . . ?
C40 C41 H41A 110.9 . . ?
C42 C41 H41A 110.9 . . ?
C40 C41 H41B 110.9 . . ?
C42 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
O4 C39A C40A 97.7(16) . . ?
O4 C39A H39C 112.2 . . ?
C40A C39A H39C 112.2 . . ?
O4 C39A H39D 112.2 . . ?
C40A C39A H39D 112.2 . . ?
H39C C39A H39D 109.8 . . ?
C39A C40A C41A 92(2) . . ?
C39A C40A H40C 113.2 . . ?
C41A C40A H40C 113.2 . . ?
C39A C40A H40D 113.2 . . ?
C41A C40A H40D 113.2 . . ?
H40C C40A H40D 110.6 . . ?
C42 C41A C40A 92.5(15) . . ?
C42 C41A H41C 113.2 . . ?
C40A C41A H41C 113.2 . . ?
C42 C41A H41D 113.2 . . ?
C40A C41A H41D 113.2 . . ?
H41C C41A H41D 110.6 . . ?
O4 C42 C41A 103.7(10) . . ?
O4 C42 C41 106.1(4) . . ?
O4 C42 H42A 110.5 . . ?
C41 C42 H42A 110.5 . . ?
O4 C42 H42B 110.5 . . ?
C41 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
O4 C42 H42C 111.0 . . ?
C41A C42 H42C 111.0 . . ?
O4 C42 H42D 111.0 . . ?
C41A C42 H42D 111.0 . . ?
H42C C42 H42D 109.0 . . ?
C46 O5 C43 107.84(18) . . ?
C46 O5 Mg1 125.16(16) . . ?
C43 O5 Mg1 117.63(14) . . ?
O5 C43 C44 105.2(2) . . ?
O5 C43 H43A 110.7 . . ?
C44 C43 H43A 110.7 . . ?
O5 C43 H43B 110.7 . . ?
C44 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C43 C44 C45 102.9(2) . . ?
C43 C44 H44A 111.2 . . ?
C45 C44 H44A 111.2 . . ?
C43 C44 H44B 111.2 . . ?
C45 C44 H44B 111.2 . . ?
H44A C44 H44B 109.1 . . ?
C46 C45 C44 102.2(2) . . ?
C46 C45 H45A 111.3 . . ?
C44 C45 H45A 111.3 . . ?
C46 C45 H45B 111.3 . . ?
C44 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?
O5 C46 C45 106.8(2) . . ?
O5 C46 H46A 110.4 . . ?
C45 C46 H46A 110.4 . . ?
O5 C46 H46B 110.4 . . ?
C45 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
C50 O6 C47 105.93(18) . . ?
C50 O6 Mg2 126.38(15) . . ?
C47 O6 Mg2 119.34(13) . . ?
O6 C47 C48 106.4(2) . . ?
O6 C47 H47A 110.4 . . ?
C48 C47 H47A 110.4 . . ?
O6 C47 H47B 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C47 C48 C49 105.2(2) . . ?
C47 C48 H48A 110.7 . . ?
C49 C48 H48A 110.7 . . ?
C47 C48 H48B 110.7 . . ?
C49 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?
C50 C49 C48 102.0(2) . . ?
C50 C49 H49A 111.4 . . ?
C48 C49 H49A 111.4 . . ?
C50 C49 H49B 111.4 . . ?
C48 C49 H49B 111.4 . . ?
H49A C49 H49B 109.2 . . ?
O6 C50 C49 103.5(2) . . ?
O6 C50 H50A 111.1 . . ?
C49 C50 H50A 111.1 . . ?
O6 C50 H50B 111.1 . . ?
C49 C50 H50B 111.1 . . ?
H50A C50 H50B 109.0 . . ?
C54 O7 C51 106.88(19) . . ?
C54 O7 Mg2 124.51(15) . . ?
C51 O7 Mg2 127.94(15) . . ?
O7 C51 C52 104.9(2) . . ?
O7 C51 H51A 110.8 . . ?
C52 C51 H51A 110.8 . . ?
O7 C51 H51B 110.8 . . ?
C52 C51 H51B 110.8 . . ?
H51A C51 H51B 108.9 . . ?
C51 C52 C53 104.4(2) . . ?
C51 C52 H52A 110.9 . . ?
C53 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
C53 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
C54 C53 C52 105.9(3) . . ?
C54 C53 H53A 110.6 . . ?
C52 C53 H53A 110.6 . . ?
C54 C53 H53B 110.6 . . ?
C52 C53 H53B 110.6 . . ?
H53A C53 H53B 108.7 . . ?
O7 C54 C53 108.5(2) . . ?
O7 C54 H54A 110.0 . . ?
C53 C54 H54A 110.0 . . ?
O7 C54 H54B 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
C55 O8 C58 108.6(2) . . ?
C55 O8 Mg2 123.26(15) . . ?
C58 O8 Mg2 124.09(16) . . ?
O8 C55 C56 104.3(2) . . ?
O8 C55 H55A 110.9 . . ?
C56 C55 H55A 110.9 . . ?
O8 C55 H55B 110.9 . . ?
C56 C55 H55B 110.9 . . ?
H55A C55 H55B 108.9 . . ?
C55 C56 C57 103.0(3) . . ?
C55 C56 H56A 111.2 . . ?
C57 C56 H56A 111.2 . . ?
C55 C56 H56B 111.2 . . ?
C57 C56 H56B 111.2 . . ?
H56A C56 H56B 109.1 . . ?
C58 C57 C56 102.0(2) . . ?
C58 C57 H57A 111.4 . . ?
C56 C57 H57A 111.4 . . ?
C58 C57 H57B 111.4 . . ?
C56 C57 H57B 111.4 . . ?
H57A C57 H57B 109.2 . . ?
O8 C58 C57 107.5(2) . . ?
O8 C58 H58A 110.2 . . ?
C57 C58 H58A 110.2 . . ?
O8 C58 H58B 110.2 . . ?
C57 C58 H58B 110.2 . . ?
H58A C58 H58B 108.5 . . ?
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
Rh C33 1.849(3) . ?
Rh C34 1.855(3) . ?
Rh C1 2.210(2) . ?
Rh C26 2.237(2) . ?
Rh C2 2.257(2) . ?
Rh C25 2.418(2) . ?
Rh C9 2.478(2) . ?
C1 C26 1.431(3) . ?
C1 C2 1.438(3) . ?
C1 H1 1.0000 . ?
C2 C9 1.456(3) . ?
C2 C3 1.477(3) . ?
C3 C8 1.397(3) . ?
C3 C4 1.398(3) . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.427(3) . ?
C9 C25 1.448(3) . ?
C10 C17 1.411(3) . ?
C10 C11 1.465(3) . ?
C11 C12 1.399(3) . ?
C11 C16 1.405(3) . ?
C12 C13 1.395(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.411(3) . ?
C17 H17 0.9500 . ?
C18 C25 1.422(3) . ?
C18 C19 1.462(3) . ?
C19 C24 1.394(3) . ?
C19 C20 1.398(3) . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.460(3) . ?
C26 C27 1.479(3) . ?
C27 C28 1.396(3) . ?
C27 C32 1.398(3) . ?
C28 C29 1.391(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O1 1.146(3) . ?
C34 O2 1.147(3) . ?
Mg1 O3 2.0805(17) . ?
Mg1 O5 2.0909(17) . ?
Mg1 O4 2.0993(18) . ?
Mg1 Cl3 2.4647(8) . ?
Mg1 Cl2 2.4938(8) . ?
Mg1 Cl1 2.5096(9) . ?
Mg1 Mg2 3.1604(10) . ?
Mg2 O7 2.0634(17) . ?
Mg2 O8 2.0646(18) . ?
Mg2 O6 2.0962(17) . ?
Mg2 Cl1 2.4983(9) . ?
Mg2 Cl2 2.5250(9) . ?
Mg2 Cl3 2.5295(8) . ?
O3 C35 1.436(3) . ?
O3 C38 1.460(3) . ?
C35 C36 1.508(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.487(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.456(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O4 C39A 1.429(18) . ?
O4 C42 1.453(3) . ?
O4 C39 1.474(5) . ?
C39 C40 1.505(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.482(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.532(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C39A C40A 1.55(3) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A C41A 1.72(4) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A C42 1.52(2) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
O5 C46 1.446(3) . ?
O5 C43 1.475(3) . ?
C43 C44 1.490(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.509(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.488(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O6 C50 1.451(3) . ?
O6 C47 1.460(3) . ?
C47 C48 1.507(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.518(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.503(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
O7 C54 1.445(3) . ?
O7 C51 1.448(3) . ?
C51 C52 1.489(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.502(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.456(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O8 C55 1.446(3) . ?
O8 C58 1.449(3) . ?
C55 C56 1.501(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.514(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.477(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
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
C26 C1 C2 C9 -8.5(2) . . . . ?
Rh C1 C2 C9 -72.34(14) . . . . ?
C26 C1 C2 C3 -172.24(18) . . . . ?
Rh C1 C2 C3 123.93(18) . . . . ?
C26 C1 C2 Rh 63.83(14) . . . . ?
C1 C2 C3 C8 126.5(2) . . . . ?
C9 C2 C3 C8 -33.2(3) . . . . ?
Rh C2 C3 C8 -146.90(16) . . . . ?
C1 C2 C3 C4 -46.5(3) . . . . ?
C9 C2 C3 C4 153.8(2) . . . . ?
Rh C2 C3 C4 40.1(3) . . . . ?
C8 C3 C4 C5 -0.7(3) . . . . ?
C2 C3 C4 C5 172.38(19) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C6 C7 C8 C3 0.0(3) . . . . ?
C4 C3 C8 C7 0.8(3) . . . . ?
C2 C3 C8 C7 -172.33(19) . . . . ?
C1 C2 C9 C10 -165.2(3) . . . . ?
C3 C2 C9 C10 -3.7(5) . . . . ?
Rh C2 C9 C10 130.0(3) . . . . ?
C1 C2 C9 C25 7.4(2) . . . . ?
C3 C2 C9 C25 168.9(2) . . . . ?
Rh C2 C9 C25 -57.35(14) . . . . ?
C1 C2 C9 Rh 64.73(14) . . . . ?
C3 C2 C9 Rh -133.8(2) . . . . ?
C25 C9 C10 C17 0.4(2) . . . . ?
C2 C9 C10 C17 172.9(3) . . . . ?
Rh C9 C10 C17 -79.7(2) . . . . ?
C25 C9 C10 C11 176.7(2) . . . . ?
C2 C9 C10 C11 -10.7(5) . . . . ?
Rh C9 C10 C11 96.6(3) . . . . ?
C17 C10 C11 C12 143.9(2) . . . . ?
C9 C10 C11 C12 -31.9(3) . . . . ?
C17 C10 C11 C16 -33.6(3) . . . . ?
C9 C10 C11 C16 150.7(2) . . . . ?
C16 C11 C12 C13 0.5(3) . . . . ?
C10 C11 C12 C13 -177.0(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 C11 -0.4(4) . . . . ?
C12 C11 C16 C15 -0.3(3) . . . . ?
C10 C11 C16 C15 177.3(2) . . . . ?
C9 C10 C17 C18 1.2(2) . . . . ?
C11 C10 C17 C18 -175.39(19) . . . . ?
C10 C17 C18 C25 -2.3(2) . . . . ?
C10 C17 C18 C19 173.07(19) . . . . ?
C17 C18 C19 C24 -141.1(2) . . . . ?
C25 C18 C19 C24 33.1(4) . . . . ?
C17 C18 C19 C20 37.7(3) . . . . ?
C25 C18 C19 C20 -148.1(2) . . . . ?
C24 C19 C20 C21 0.9(3) . . . . ?
C18 C19 C20 C21 -177.9(2) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 C23 -1.3(4) . . . . ?
C21 C22 C23 C24 1.4(4) . . . . ?
C22 C23 C24 C19 -0.3(5) . . . . ?
C20 C19 C24 C23 -0.8(4) . . . . ?
C18 C19 C24 C23 178.0(2) . . . . ?
C17 C18 C25 C9 2.5(2) . . . . ?
C19 C18 C25 C9 -172.6(2) . . . . ?
C17 C18 C25 C26 -167.6(3) . . . . ?
C19 C18 C25 C26 17.3(5) . . . . ?
C17 C18 C25 Rh 88.7(2) . . . . ?
C19 C18 C25 Rh -86.4(3) . . . . ?
C10 C9 C25 C18 -1.8(2) . . . . ?
C2 C9 C25 C18 -177.28(17) . . . . ?
Rh C9 C25 C18 129.36(16) . . . . ?
C10 C9 C25 C26 171.93(17) . . . . ?
C2 C9 C25 C26 -3.6(2) . . . . ?
Rh C9 C25 C26 -56.93(14) . . . . ?
C10 C9 C25 Rh -131.15(16) . . . . ?
C2 C9 C25 Rh 53.36(14) . . . . ?
C2 C1 C26 C25 6.3(2) . . . . ?
Rh C1 C26 C25 70.57(14) . . . . ?
C2 C1 C26 C27 169.12(19) . . . . ?
Rh C1 C26 C27 -126.57(19) . . . . ?
C2 C1 C26 Rh -64.32(14) . . . . ?
C18 C25 C26 C1 168.5(3) . . . . ?
C9 C25 C26 C1 -1.6(2) . . . . ?
Rh C25 C26 C1 -64.84(14) . . . . ?
C18 C25 C26 C27 7.4(4) . . . . ?
C9 C25 C26 C27 -162.7(2) . . . . ?
Rh C25 C26 C27 134.1(2) . . . . ?
C18 C25 C26 Rh -126.7(3) . . . . ?
C9 C25 C26 Rh 63.24(15) . . . . ?
C1 C26 C27 C28 -133.0(2) . . . . ?
C25 C26 C27 C28 25.8(3) . . . . ?
Rh C26 C27 C28 137.17(19) . . . . ?
C1 C26 C27 C32 39.1(3) . . . . ?
C25 C26 C27 C32 -162.1(2) . . . . ?
Rh C26 C27 C32 -50.8(3) . . . . ?
C32 C27 C28 C29 1.1(3) . . . . ?
C26 C27 C28 C29 173.3(2) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C30 C31 C32 C27 0.3(4) . . . . ?
C28 C27 C32 C31 -1.0(3) . . . . ?
C26 C27 C32 C31 -173.2(2) . . . . ?
C38 O3 C35 C36 -21.9(4) . . . . ?
Mg1 O3 C35 C36 165.3(3) . . . . ?
O3 C35 C36 C37 29.8(5) . . . . ?
C35 C36 C37 C38 -27.3(6) . . . . ?
C36 C37 C38 O3 14.8(6) . . . . ?
C35 O3 C38 C37 4.7(5) . . . . ?
Mg1 O3 C38 C37 177.7(3) . . . . ?
C42 O4 C39 C40 32.3(7) . . . . ?
Mg1 O4 C39 C40 178.9(5) . . . . ?
O4 C39 C40 C41 -43.5(11) . . . . ?
C39 C40 C41 C42 37.9(11) . . . . ?
C42 O4 C39A C40A -34(2) . . . . ?
Mg1 O4 C39A C40A 135.5(13) . . . . ?
O4 C39A C40A C41A 55(2) . . . . ?
C39A C40A C41A C42 -59(2) . . . . ?
C39A O4 C42 C41A -7.6(12) . . . . ?
Mg1 O4 C42 C41A -177.6(11) . . . . ?
C39 O4 C42 C41 -8.1(5) . . . . ?
Mg1 O4 C42 C41 -153.9(5) . . . . ?
C40A C41A C42 O4 40.6(17) . . . . ?
C40 C41 C42 O4 -19.3(10) . . . . ?
C46 O5 C43 C44 -13.3(3) . . . . ?
Mg1 O5 C43 C44 -161.6(2) . . . . ?
O5 C43 C44 C45 32.3(3) . . . . ?
C43 C44 C45 C46 -38.6(4) . . . . ?
C43 O5 C46 C45 -11.5(3) . . . . ?
Mg1 O5 C46 C45 133.8(2) . . . . ?
C44 C45 C46 O5 31.2(4) . . . . ?
C50 O6 C47 C48 21.8(3) . . . . ?
Mg2 O6 C47 C48 -128.4(2) . . . . ?
O6 C47 C48 C49 3.7(4) . . . . ?
C47 C48 C49 C50 -26.5(4) . . . . ?
C47 O6 C50 C49 -39.1(2) . . . . ?
Mg2 O6 C50 C49 108.4(2) . . . . ?
C48 C49 C50 O6 40.2(3) . . . . ?
C54 O7 C51 C52 -29.4(3) . . . . ?
Mg2 O7 C51 C52 159.79(19) . . . . ?
O7 C51 C52 C53 30.3(3) . . . . ?
C51 C52 C53 C54 -20.1(4) . . . . ?
C51 O7 C54 C53 16.8(4) . . . . ?
Mg2 O7 C54 C53 -171.9(2) . . . . ?
C52 C53 C54 O7 2.5(5) . . . . ?
C58 O8 C55 C56 18.0(4) . . . . ?
Mg2 O8 C55 C56 -140.2(2) . . . . ?
O8 C55 C56 C57 -34.3(4) . . . . ?
C55 C56 C57 C58 37.3(4) . . . . ?
C55 O8 C58 C57 6.0(4) . . . . ?
Mg2 O8 C58 C57 164.0(2) . . . . ?
C56 C57 C58 O8 -27.0(4) . . . . ?
