#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:15:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179806 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010257.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_7010257
loop_
_publ_author_name
'Bonar-Law, Richard P.'
'McGrath, Thomas D.'
'Singh, Nirmal'
'Bickley, Jamie F.'
'Femoni, Cristina'
'Steiner, Alexander'
_publ_section_title
;
 Dirhodium(II) carboxylates as building blocks. Synthesis and
 structures of cis-chelate complexes
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4343
_journal_paper_doi               10.1039/b007428o
_journal_year                    2000
_chemical_formula_sum            'C44 H64 N2 O10 Rh2'
_chemical_formula_weight         986.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.132(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2589(7)
_cell_length_b                   18.9042(16)
_cell_length_c                   27.476(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4772.0(7)
_computing_data_collection       'IPDS (STOE, 1997)'
_computing_data_reduction        'X-RED (STOE, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'IMAGE PLATE'
_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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30124
_diffrn_reflns_theta_full        24.13
_diffrn_reflns_theta_max         24.13
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prims
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00110(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0466
_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)+(0.0749P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                5518
_reflns_number_total             7490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007428o.txt
_cod_data_source_block           tmcg18
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7010257
loop_
_symmetry_equiv_pos_as_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'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7401(7) 0.6103(3) 0.43378(19) 0.0581(14) Uani 1 d . . .
C2 C 0.6011(8) 0.5726(4) 0.4442(3) 0.094(2) Uani 1 d . . .
H2A H 0.6144 0.5223 0.4422 0.113 Uiso 1 calc R . .
H2B H 0.5216 0.5869 0.4205 0.113 Uiso 1 calc R . .
H2C H 0.5801 0.5848 0.4765 0.113 Uiso 1 calc R . .
C3 C 1.0952(6) 0.6743(3) 0.50223(16) 0.0536(12) Uani 1 d . . .
C4 C 1.1820(8) 0.6774(4) 0.5519(2) 0.087(2) Uani 1 d . . .
H4A H 1.2411 0.6357 0.5570 0.104 Uiso 1 calc R . .
H4B H 1.1172 0.6799 0.5765 0.104 Uiso 1 calc R . .
H4C H 1.2434 0.7185 0.5540 0.104 Uiso 1 calc R . .
C5 C 1.1976(5) 0.7376(2) 0.38533(15) 0.0417(10) Uani 1 d . . .
C6 C 1.3239(5) 0.7748(2) 0.36479(17) 0.0474(11) Uani 1 d . . .
C7 C 1.3944(7) 0.7314(3) 0.3276(2) 0.0714(16) Uani 1 d . . .
H7A H 1.4225 0.6861 0.3414 0.086 Uiso 1 calc R . .
H7B H 1.4789 0.7557 0.3192 0.086 Uiso 1 calc R . .
H7C H 1.3262 0.7250 0.2986 0.086 Uiso 1 calc R . .
C8 C 1.4368(6) 0.7938(3) 0.4087(2) 0.0714(16) Uani 1 d . . .
H8A H 1.4730 0.7512 0.4249 0.086 Uiso 1 calc R . .
H8B H 1.3920 0.8228 0.4313 0.086 Uiso 1 calc R . .
H8C H 1.5160 0.8191 0.3974 0.086 Uiso 1 calc R . .
C9 C 1.1571(5) 0.8543(2) 0.31244(15) 0.0404(10) Uani 1 d . . .
C10 C 1.1223(5) 0.9254(2) 0.30073(16) 0.0432(10) Uani 1 d . . .
C11 C 1.2158(6) 0.9881(2) 0.3224(2) 0.0558(13) Uani 1 d . . .
C12 C 1.2211(7) 0.9899(3) 0.3781(2) 0.0781(18) Uani 1 d . . .
H12A H 1.2804 1.0288 0.3910 0.094 Uiso 1 calc R . .
H12B H 1.2618 0.9464 0.3916 0.094 Uiso 1 calc R . .
H12C H 1.1243 0.9955 0.3866 0.094 Uiso 1 calc R . .
C13 C 1.1557(8) 1.0587(3) 0.3022(3) 0.093(2) Uani 1 d . . .
H13A H 1.2170 1.0964 0.3162 0.112 Uiso 1 calc R . .
H13B H 1.0589 1.0652 0.3106 0.112 Uiso 1 calc R . .
H13C H 1.1533 1.0591 0.2672 0.112 Uiso 1 calc R . .
C14 C 1.3712(7) 0.9812(3) 0.3086(2) 0.0803(18) Uani 1 d . . .
H14A H 1.4290 1.0203 0.3221 0.096 Uiso 1 calc R . .
H14B H 1.3679 0.9813 0.2736 0.096 Uiso 1 calc R . .
H14C H 1.4136 0.9377 0.3215 0.096 Uiso 1 calc R . .
C15 C 0.9936(6) 0.9355(2) 0.27026(16) 0.0484(12) Uani 1 d . . .
H15 H 0.9700 0.9819 0.2613 0.058 Uiso 1 calc R . .
C16 C 0.8950(6) 0.8833(2) 0.25156(16) 0.0464(11) Uani 1 d . . .
C17 C 0.7500(7) 0.9013(3) 0.2219(2) 0.0741(18) Uani 1 d . . .
C18 C 0.7217(12) 0.9771(4) 0.2179(5) 0.210(8) Uani 1 d . . .
H18A H 0.6292 0.9850 0.1987 0.252 Uiso 1 calc R . .
H18B H 0.7969 0.9995 0.2024 0.252 Uiso 1 calc R . .
H18C H 0.7203 0.9967 0.2501 0.252 Uiso 1 calc R . .
C19 C 0.6231(9) 0.8743(5) 0.2511(3) 0.117(3) Uani 1 d . . .
H19A H 0.5306 0.8853 0.2328 0.141 Uiso 1 calc R . .
H19B H 0.6305 0.8973 0.2825 0.141 Uiso 1 calc R . .
H19C H 0.6313 0.8241 0.2557 0.141 Uiso 1 calc R . .
C20 C 0.7218(9) 0.8642(4) 0.1741(2) 0.096(2) Uani 1 d . . .
H20A H 0.6288 0.8784 0.1577 0.116 Uiso 1 calc R . .
H20B H 0.7219 0.8140 0.1796 0.116 Uiso 1 calc R . .
H20C H 0.7965 0.8761 0.1542 0.116 Uiso 1 calc R . .
C21 C 0.9374(5) 0.8141(2) 0.26454(14) 0.0394(10) Uani 1 d . . .
C22 C 1.0677(5) 0.8005(2) 0.29274(15) 0.0405(10) Uani 1 d . . .
H22 H 1.0963 0.7538 0.2987 0.049 Uiso 1 calc R . .
C23 C 0.8479(5) 0.6895(2) 0.26288(15) 0.0422(10) Uani 1 d . . .
C24 C 0.6929(6) 0.6630(3) 0.24746(19) 0.0593(14) Uani 1 d . . .
H24A H 0.6866 0.6139 0.2557 0.071 Uiso 1 calc R . .
H24B H 0.6686 0.6690 0.2127 0.071 Uiso 1 calc R . .
H24C H 0.6261 0.6897 0.2643 0.071 Uiso 1 calc R . .
C25 C 0.9578(6) 0.6509(3) 0.23590(18) 0.0555(12) Uani 1 d . . .
H25A H 0.9644 0.6024 0.2464 0.067 Uiso 1 calc R . .
H25B H 1.0513 0.6730 0.2430 0.067 Uiso 1 calc R . .
H25C H 0.9272 0.6527 0.2012 0.067 Uiso 1 calc R . .
C26 C 0.8789(5) 0.6818(2) 0.31866(15) 0.0387(10) Uani 1 d . . .
C27 C 1.1838(6) 0.4914(3) 0.35682(19) 0.0596(13) Uani 1 d . . .
H27 H 1.1913 0.5248 0.3324 0.072 Uiso 1 calc R . .
C28 C 1.2335(6) 0.4250(3) 0.34992(19) 0.0604(14) Uani 1 d . . .
H28 H 1.2716 0.4140 0.3211 0.073 Uiso 1 calc R . .
C29 C 1.2279(6) 0.3730(3) 0.38569(19) 0.0530(12) Uani 1 d . . .
C30 C 1.1691(6) 0.3946(3) 0.42694(19) 0.0613(14) Uani 1 d . . .
H30 H 1.1619 0.3626 0.4523 0.074 Uiso 1 calc R . .
C31 C 1.1207(7) 0.4630(3) 0.43100(19) 0.0630(15) Uani 1 d . . .
H31 H 1.0829 0.4761 0.4595 0.076 Uiso 1 calc R . .
C32 C 1.2772(7) 0.2973(3) 0.3791(2) 0.0765(17) Uiso 1 d . . .
C33 C 1.321(2) 0.2801(10) 0.3317(7) 0.141(7) Uiso 0.555(11) d P A 1
H33A H 1.3505 0.2315 0.3315 0.212 Uiso 0.555(11) calc PR A 1
H33B H 1.4001 0.3099 0.3254 0.212 Uiso 0.555(11) calc PR A 1
H33C H 1.2399 0.2874 0.3067 0.212 Uiso 0.555(11) calc PR A 1
C34 C 1.1559(14) 0.2451(6) 0.3896(4) 0.081(4) Uiso 0.555(11) d P A 1
H34A H 1.1291 0.2542 0.4216 0.122 Uiso 0.555(11) calc PR A 1
H34B H 1.1910 0.1975 0.3881 0.122 Uiso 0.555(11) calc PR A 1
H34C H 1.0725 0.2514 0.3655 0.122 Uiso 0.555(11) calc PR A 1
C35 C 1.398(2) 0.2799(10) 0.4235(6) 0.136(7) Uiso 0.555(11) d P A 1
H35A H 1.3633 0.2936 0.4536 0.204 Uiso 0.555(11) calc PR A 1
H35B H 1.4850 0.3055 0.4196 0.204 Uiso 0.555(11) calc PR A 1
H35C H 1.4175 0.2301 0.4241 0.204 Uiso 0.555(11) calc PR A 1
C33' C 1.4356(18) 0.2979(8) 0.3643(6) 0.086(5) Uiso 0.445(11) d P A 2
H33D H 1.4406 0.3307 0.3379 0.129 Uiso 0.445(11) calc PR A 2
H33E H 1.4602 0.2514 0.3540 0.129 Uiso 0.445(11) calc PR A 2
H33F H 1.5030 0.3119 0.3920 0.129 Uiso 0.445(11) calc PR A 2
C34' C 1.194(3) 0.2682(11) 0.3268(7) 0.120(7) Uiso 0.445(11) d P A 2
H34D H 1.2048 0.3022 0.3015 0.180 Uiso 0.445(11) calc PR A 2
H34E H 1.0930 0.2614 0.3295 0.180 Uiso 0.445(11) calc PR A 2
H34F H 1.2370 0.2241 0.3188 0.180 Uiso 0.445(11) calc PR A 2
C35' C 1.269(2) 0.2501(10) 0.4183(7) 0.109(6) Uiso 0.445(11) d P A 2
H35D H 1.3032 0.2044 0.4098 0.163 Uiso 0.445(11) calc PR A 2
H35E H 1.1694 0.2463 0.4247 0.163 Uiso 0.445(11) calc PR A 2
H35F H 1.3276 0.2674 0.4470 0.163 Uiso 0.445(11) calc PR A 2
C36 C 0.7888(6) 0.8663(3) 0.46780(17) 0.0519(12) Uani 1 d . . .
H36 H 0.7803 0.8354 0.4936 0.062 Uiso 1 calc R . .
C37 C 0.7593(6) 0.9359(3) 0.47441(18) 0.0598(14) Uani 1 d . . .
H37 H 0.7320 0.9508 0.5042 0.072 Uiso 1 calc R . .
C38 C 0.7694(5) 0.9853(2) 0.43725(16) 0.0481(12) Uani 1 d . . .
C39 C 0.8066(6) 0.9564(3) 0.39452(18) 0.0574(13) Uani 1 d . . .
H39 H 0.8120 0.9857 0.3676 0.069 Uiso 1 calc R . .
C40 C 0.8359(6) 0.8861(2) 0.39051(17) 0.0535(13) Uani 1 d . . .
H40 H 0.8621 0.8694 0.3610 0.064 Uiso 1 calc R . .
C41 C 0.7439(6) 1.0636(3) 0.44422(19) 0.0609(13) Uiso 1 d . . .
C42 C 0.7257(16) 1.1046(7) 0.3977(5) 0.099(4) Uiso 0.605(12) d P B 1
H42A H 0.6480 1.0845 0.3756 0.149 Uiso 0.605(12) calc PR B 1
H42B H 0.8144 1.1029 0.3830 0.149 Uiso 0.605(12) calc PR B 1
H42C H 0.7030 1.1529 0.4045 0.149 Uiso 0.605(12) calc PR B 1
C43 C 0.5953(14) 1.0736(7) 0.4656(5) 0.098(4) Uiso 0.605(12) d P B 1
H43A H 0.5171 1.0564 0.4424 0.146 Uiso 0.605(12) calc PR B 1
H43B H 0.5805 1.1229 0.4718 0.146 Uiso 0.605(12) calc PR B 1
H43C H 0.5976 1.0476 0.4957 0.146 Uiso 0.605(12) calc PR B 1
C44 C 0.8636(16) 1.0911(7) 0.4806(5) 0.090(4) Uiso 0.605(12) d P B 1
H44A H 0.8493 1.1408 0.4855 0.135 Uiso 0.605(12) calc PR B 1
H44B H 0.9553 1.0838 0.4684 0.135 Uiso 0.605(12) calc PR B 1
H44C H 0.8632 1.0665 0.5111 0.135 Uiso 0.605(12) calc PR B 1
C42' C 0.613(3) 1.0894(12) 0.4180(9) 0.120(8) Uiso 0.395(12) d P B 2
H42D H 0.6042 1.1391 0.4242 0.179 Uiso 0.395(12) calc PR B 2
H42E H 0.5317 1.0648 0.4285 0.179 Uiso 0.395(12) calc PR B 2
H42F H 0.6146 1.0818 0.3835 0.179 Uiso 0.395(12) calc PR B 2
C43' C 0.793(2) 1.0875(8) 0.4967(6) 0.071(5) Uiso 0.395(12) d P B 2
H43D H 0.8837 1.0652 0.5085 0.106 Uiso 0.395(12) calc PR B 2
H43E H 0.7207 1.0745 0.5173 0.106 Uiso 0.395(12) calc PR B 2
H43F H 0.8053 1.1379 0.4973 0.106 Uiso 0.395(12) calc PR B 2
C44' C 0.869(3) 1.1076(12) 0.4191(8) 0.115(8) Uiso 0.395(12) d P B 2
H44D H 0.9640 1.0944 0.4347 0.173 Uiso 0.395(12) calc PR B 2
H44E H 0.8550 1.1574 0.4231 0.173 Uiso 0.395(12) calc PR B 2
H44F H 0.8619 1.0964 0.3847 0.173 Uiso 0.395(12) calc PR B 2
O1 O 0.8427(4) 0.57142(18) 0.42357(13) 0.0597(9) Uani 1 d . . .
O2 O 0.7377(4) 0.67680(17) 0.43532(12) 0.0526(8) Uani 1 d . . .
O3 O 1.1142(4) 0.61993(17) 0.47655(12) 0.0575(9) Uani 1 d . . .
O4 O 1.0106(4) 0.72527(16) 0.48939(10) 0.0498(8) Uani 1 d . . .
O5 O 1.2019(3) 0.67087(15) 0.38562(12) 0.0480(8) Uani 1 d . . .
O6 O 1.1031(3) 0.77650(14) 0.40092(10) 0.0403(7) Uani 1 d . . .
O7 O 0.9451(4) 0.62541(14) 0.33335(11) 0.0482(8) Uani 1 d . . .
O8 O 0.8375(3) 0.72988(14) 0.34528(10) 0.0399(7) Uani 1 d . . .
O9 O 1.2814(3) 0.84396(16) 0.34453(12) 0.0488(8) Uani 1 d . . .
O10 O 0.8368(4) 0.76268(15) 0.24782(11) 0.0483(8) Uani 1 d . . .
Rh1 Rh 1.02676(4) 0.617534(17) 0.405589(12) 0.04172(14) Uani 1 d . . .
Rh2 Rh 0.91710(4) 0.730315(17) 0.418439(11) 0.03660(13) Uani 1 d . . .
N1 N 1.1256(5) 0.51114(18) 0.39601(14) 0.0491(10) Uani 1 d . . .
N2 N 0.8287(4) 0.84013(19) 0.42709(13) 0.0404(8) Uani 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 0.0020 0.0020 '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 0.0080 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0040 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.2870 0.9190 '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
O2 C1 O1 127.3(5) . . ?
O2 C1 C2 116.2(6) . . ?
O1 C1 C2 116.5(5) . . ?
O4 C3 O3 125.8(4) . . ?
O4 C3 C4 118.0(5) . . ?
O3 C3 C4 116.2(5) . . ?
O6 C5 O5 127.2(4) . . ?
O6 C5 C6 116.9(4) . . ?
O5 C5 C6 115.9(4) . . ?
O9 C6 C7 110.2(4) . . ?
O9 C6 C5 111.7(4) . . ?
C7 C6 C5 114.3(4) . . ?
O9 C6 C8 102.5(4) . . ?
C7 C6 C8 110.3(5) . . ?
C5 C6 C8 107.1(4) . . ?
O9 C9 C22 124.1(4) . . ?
O9 C9 C10 115.6(4) . . ?
C22 C9 C10 120.3(4) . . ?
C15 C10 C9 115.2(4) . . ?
C15 C10 C11 121.9(4) . . ?
C9 C10 C11 122.9(4) . . ?
C12 C11 C13 108.1(5) . . ?
C12 C11 C14 109.6(5) . . ?
C13 C11 C14 107.1(5) . . ?
C12 C11 C10 110.5(4) . . ?
C13 C11 C10 111.7(4) . . ?
C14 C11 C10 109.7(4) . . ?
C10 C15 C16 126.8(4) . . ?
C15 C16 C21 114.7(4) . . ?
C15 C16 C17 122.0(4) . . ?
C21 C16 C17 123.2(4) . . ?
C18 C17 C20 112.9(6) . . ?
C18 C17 C16 113.5(5) . . ?
C20 C17 C16 114.5(5) . . ?
C18 C17 C19 102.5(8) . . ?
C20 C17 C19 103.6(6) . . ?
C16 C17 C19 108.5(5) . . ?
C22 C21 O10 124.3(4) . . ?
C22 C21 C16 121.1(4) . . ?
O10 C21 C16 114.6(4) . . ?
C21 C22 C9 121.7(4) . . ?
O10 C23 C25 110.4(4) . . ?
O10 C23 C24 101.7(4) . . ?
C25 C23 C24 111.8(4) . . ?
O10 C23 C26 112.0(3) . . ?
C25 C23 C26 112.9(4) . . ?
C24 C23 C26 107.4(4) . . ?
O8 C26 O7 126.3(4) . . ?
O8 C26 C23 118.8(4) . . ?
O7 C26 C23 114.9(4) . . ?
N1 C27 C28 123.8(5) . . ?
C27 C28 C29 120.6(5) . . ?
C30 C29 C28 115.1(4) . . ?
C30 C29 C32 122.1(5) . . ?
C28 C29 C32 122.7(5) . . ?
C31 C30 C29 120.6(5) . . ?
N1 C31 C30 122.9(5) . . ?
C35' C32 C33 126.4(12) . . ?
C35' C32 C29 117.3(9) . . ?
C33 C32 C29 116.2(9) . . ?
C35' C32 C34 48.9(9) . . ?
C33 C32 C34 108.2(10) . . ?
C29 C32 C34 110.0(7) . . ?
C35' C32 C33' 110.2(11) . . ?
C33 C32 C33' 52.9(9) . . ?
C29 C32 C33' 109.2(7) . . ?
C34 C32 C33' 140.8(9) . . ?
C35' C32 C35 51.7(10) . . ?
C33 C32 C35 113.5(12) . . ?
C29 C32 C35 107.3(8) . . ?
C34 C32 C35 100.5(9) . . ?
C33' C32 C35 67.0(9) . . ?
C35' C32 C34' 113.1(12) . . ?
C33 C32 C34' 44.5(10) . . ?
C29 C32 C34' 107.9(9) . . ?
C34 C32 C34' 71.2(9) . . ?
C33' C32 C34' 97.3(10) . . ?
C35 C32 C34' 144.6(11) . . ?
N2 C36 C37 124.0(5) . . ?
C36 C37 C38 121.1(4) . . ?
C39 C38 C37 113.9(4) . . ?
C39 C38 C41 123.7(4) . . ?
C37 C38 C41 122.4(4) . . ?
C40 C39 C38 121.9(4) . . ?
N2 C40 C39 123.0(4) . . ?
C42' C41 C42 52.0(10) . . ?
C42' C41 C44 137.5(11) . . ?
C42 C41 C44 112.9(8) . . ?
C42' C41 C38 114.1(10) . . ?
C42 C41 C38 113.8(6) . . ?
C44 C41 C38 108.2(6) . . ?
C42' C41 C43' 120.9(13) . . ?
C42 C41 C43' 130.3(9) . . ?
C44 C41 C43' 32.2(7) . . ?
C38 C41 C43' 112.1(7) . . ?
C42' C41 C43 54.3(10) . . ?
C42 C41 C43 104.3(8) . . ?
C44 C41 C43 108.6(8) . . ?
C38 C41 C43 108.7(6) . . ?
C43' C41 C43 77.4(9) . . ?
C42' C41 C44' 102.4(13) . . ?
C42 C41 C44' 52.2(9) . . ?
C44 C41 C44' 66.5(9) . . ?
C38 C41 C44' 108.1(9) . . ?
C43' C41 C44' 96.0(11) . . ?
C43 C41 C44' 142.2(10) . . ?
C1 O1 Rh1 118.9(3) . . ?
C1 O2 Rh2 117.9(4) . . ?
C3 O3 Rh1 119.2(3) . . ?
C3 O4 Rh2 118.6(3) . . ?
C5 O5 Rh1 118.0(3) . . ?
C5 O6 Rh2 118.3(3) . . ?
C26 O7 Rh1 118.5(3) . . ?
C26 O8 Rh2 118.3(3) . . ?
C9 O9 C6 122.6(3) . . ?
C21 O10 C23 123.8(3) . . ?
O3 Rh1 O1 91.31(15) . . ?
O3 Rh1 O7 174.23(13) . . ?
O1 Rh1 O7 92.70(14) . . ?
O3 Rh1 O5 90.68(14) . . ?
O1 Rh1 O5 175.35(13) . . ?
O7 Rh1 O5 85.03(13) . . ?
O3 Rh1 Rh2 87.95(10) . . ?
O1 Rh1 Rh2 87.85(10) . . ?
O7 Rh1 Rh2 88.04(8) . . ?
O5 Rh1 Rh2 88.02(8) . . ?
O4 Rh2 O6 88.57(13) . . ?
O4 Rh2 O2 91.16(14) . . ?
O6 Rh2 O2 175.70(12) . . ?
O4 Rh2 O8 174.95(12) . . ?
O6 Rh2 O8 88.95(12) . . ?
O2 Rh2 O8 90.98(13) . . ?
O4 Rh2 Rh1 87.82(9) . . ?
O6 Rh2 Rh1 87.75(8) . . ?
O2 Rh2 Rh1 87.95(9) . . ?
O8 Rh2 Rh1 87.68(8) . . ?
C27 N1 C31 116.9(4) . . ?
C36 N2 C40 116.1(4) . . ?
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 O2 1.259(6) . ?
C1 O1 1.259(7) . ?
C1 C2 1.529(8) . ?
C3 O4 1.264(6) . ?
C3 O3 1.272(6) . ?
C3 C4 1.496(7) . ?
C5 O6 1.258(5) . ?
C5 O5 1.263(5) . ?
C5 C6 1.532(7) . ?
C6 O9 1.455(5) . ?
C6 C7 1.520(7) . ?
C6 C8 1.538(7) . ?
C9 O9 1.374(5) . ?
C9 C22 1.380(6) . ?
C9 C10 1.409(6) . ?
C10 C15 1.383(6) . ?
C10 C11 1.543(6) . ?
C11 C12 1.523(7) . ?
C11 C13 1.525(7) . ?
C11 C14 1.538(8) . ?
C15 C16 1.398(6) . ?
C16 C21 1.399(6) . ?
C16 C17 1.521(7) . ?
C17 C18 1.457(9) . ?
C17 C20 1.483(8) . ?
C17 C19 1.587(11) . ?
C21 C22 1.375(6) . ?
C21 O10 1.385(5) . ?
C23 O10 1.445(5) . ?
C23 C25 1.518(7) . ?
C23 C24 1.529(7) . ?
C23 C26 1.531(6) . ?
C26 O8 1.256(5) . ?
C26 O7 1.270(5) . ?
C27 N1 1.316(6) . ?
C27 C28 1.359(7) . ?
C28 C29 1.394(7) . ?
C29 C30 1.379(7) . ?
C29 C32 1.520(8) . ?
C30 C31 1.378(7) . ?
C31 N1 1.328(6) . ?
C32 C35' 1.409(19) . ?
C32 C33 1.447(18) . ?
C32 C34 1.549(13) . ?
C32 C33' 1.569(17) . ?
C32 C35 1.581(18) . ?
C32 C34' 1.64(2) . ?
C36 N2 1.317(6) . ?
C36 C37 1.360(7) . ?
C37 C38 1.395(7) . ?
C38 C39 1.377(7) . ?
C38 C41 1.515(7) . ?
C39 C40 1.364(7) . ?
C40 N2 1.337(6) . ?
C41 C42' 1.42(2) . ?
C41 C42 1.486(13) . ?
C41 C44 1.490(13) . ?
C41 C43' 1.525(16) . ?
C41 C43 1.574(14) . ?
C41 C44' 1.65(2) . ?
O1 Rh1 2.029(4) . ?
O2 Rh2 2.046(3) . ?
O3 Rh1 2.017(3) . ?
O4 Rh2 2.035(3) . ?
O5 Rh1 2.041(3) . ?
O6 Rh2 2.041(3) . ?
O7 Rh1 2.040(3) . ?
O8 Rh2 2.053(3) . ?
Rh1 Rh2 2.4063(5) . ?
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
O6 C5 C6 O9 -28.4(5) . . . . ?
O5 C5 C6 O9 153.1(4) . . . . ?
O6 C5 C6 C7 -154.4(4) . . . . ?
O5 C5 C6 C7 27.0(6) . . . . ?
O6 C5 C6 C8 83.1(5) . . . . ?
O5 C5 C6 C8 -95.5(5) . . . . ?
O9 C9 C10 C15 -177.1(4) . . . . ?
C22 C9 C10 C15 1.9(6) . . . . ?
O9 C9 C10 C11 -0.4(6) . . . . ?
C22 C9 C10 C11 178.6(4) . . . . ?
C15 C10 C11 C12 115.0(5) . . . . ?
C9 C10 C11 C12 -61.4(6) . . . . ?
C15 C10 C11 C13 -5.4(7) . . . . ?
C9 C10 C11 C13 178.2(5) . . . . ?
C15 C10 C11 C14 -124.0(5) . . . . ?
C9 C10 C11 C14 59.5(6) . . . . ?
C9 C10 C15 C16 1.9(7) . . . . ?
C11 C10 C15 C16 -174.8(5) . . . . ?
C10 C15 C16 C21 -2.3(8) . . . . ?
C10 C15 C16 C17 174.5(5) . . . . ?
C15 C16 C17 C18 -3.7(11) . . . . ?
C21 C16 C17 C18 172.8(8) . . . . ?
C15 C16 C17 C20 128.0(6) . . . . ?
C21 C16 C17 C20 -55.5(8) . . . . ?
C15 C16 C17 C19 -116.9(6) . . . . ?
C21 C16 C17 C19 59.6(7) . . . . ?
C15 C16 C21 C22 -1.2(7) . . . . ?
C17 C16 C21 C22 -177.9(5) . . . . ?
C15 C16 C21 O10 177.3(4) . . . . ?
C17 C16 C21 O10 0.5(7) . . . . ?
O10 C21 C22 C9 -173.4(4) . . . . ?
C16 C21 C22 C9 4.9(7) . . . . ?
O9 C9 C22 C21 173.6(4) . . . . ?
C10 C9 C22 C21 -5.2(7) . . . . ?
O10 C23 C26 O8 27.0(6) . . . . ?
C25 C23 C26 O8 152.5(4) . . . . ?
C24 C23 C26 O8 -83.8(5) . . . . ?
O10 C23 C26 O7 -153.4(4) . . . . ?
C25 C23 C26 O7 -27.9(5) . . . . ?
C24 C23 C26 O7 95.8(5) . . . . ?
N1 C27 C28 C29 -1.4(9) . . . . ?
C27 C28 C29 C30 0.2(8) . . . . ?
C27 C28 C29 C32 177.9(6) . . . . ?
C28 C29 C30 C31 0.0(9) . . . . ?
C32 C29 C30 C31 -177.7(6) . . . . ?
C29 C30 C31 N1 1.0(10) . . . . ?
C30 C29 C32 C35' -3.6(13) . . . . ?
C28 C29 C32 C35' 178.9(11) . . . . ?
C30 C29 C32 C33 172.9(11) . . . . ?
C28 C29 C32 C33 -4.6(13) . . . . ?
C30 C29 C32 C34 49.6(9) . . . . ?
C28 C29 C32 C34 -127.9(7) . . . . ?
C30 C29 C32 C33' -129.9(8) . . . . ?
C28 C29 C32 C33' 52.7(9) . . . . ?
C30 C29 C32 C35 -58.9(10) . . . . ?
C28 C29 C32 C35 123.7(9) . . . . ?
C30 C29 C32 C34' 125.5(10) . . . . ?
C28 C29 C32 C34' -52.0(11) . . . . ?
N2 C36 C37 C38 0.2(9) . . . . ?
C36 C37 C38 C39 1.8(8) . . . . ?
C36 C37 C38 C41 -177.1(5) . . . . ?
C37 C38 C39 C40 -2.3(8) . . . . ?
C41 C38 C39 C40 176.6(5) . . . . ?
C38 C39 C40 N2 1.0(9) . . . . ?
C39 C38 C41 C42' 72.0(13) . . . . ?
C37 C38 C41 C42' -109.2(13) . . . . ?
C39 C38 C41 C42 14.7(10) . . . . ?
C37 C38 C41 C42 -166.5(8) . . . . ?
C39 C38 C41 C44 -111.7(8) . . . . ?
C37 C38 C41 C44 67.1(9) . . . . ?
C39 C38 C41 C43' -145.8(9) . . . . ?
C37 C38 C41 C43' 33.0(11) . . . . ?
C39 C38 C41 C43 130.5(7) . . . . ?
C37 C38 C41 C43 -50.7(8) . . . . ?
C39 C38 C41 C44' -41.2(11) . . . . ?
C37 C38 C41 C44' 137.6(10) . . . . ?
O2 C1 O1 Rh1 -1.6(7) . . . . ?
C2 C1 O1 Rh1 176.7(4) . . . . ?
O1 C1 O2 Rh2 1.2(7) . . . . ?
C2 C1 O2 Rh2 -177.1(4) . . . . ?
O4 C3 O3 Rh1 9.1(7) . . . . ?
C4 C3 O3 Rh1 -170.7(4) . . . . ?
O3 C3 O4 Rh2 -9.7(7) . . . . ?
C4 C3 O4 Rh2 170.1(4) . . . . ?
O6 C5 O5 Rh1 8.0(6) . . . . ?
C6 C5 O5 Rh1 -173.6(3) . . . . ?
O5 C5 O6 Rh2 -11.2(6) . . . . ?
C6 C5 O6 Rh2 170.4(3) . . . . ?
O8 C26 O7 Rh1 -12.0(6) . . . . ?
C23 C26 O7 Rh1 168.4(3) . . . . ?
O7 C26 O8 Rh2 13.6(6) . . . . ?
C23 C26 O8 Rh2 -166.8(3) . . . . ?
C22 C9 O9 C6 -6.1(7) . . . . ?
C10 C9 O9 C6 172.8(4) . . . . ?
C7 C6 O9 C9 79.4(5) . . . . ?
C5 C6 O9 C9 -48.9(5) . . . . ?
C8 C6 O9 C9 -163.2(4) . . . . ?
C22 C21 O10 C23 7.9(7) . . . . ?
C16 C21 O10 C23 -170.5(4) . . . . ?
C25 C23 O10 C21 -78.2(5) . . . . ?
C24 C23 O10 C21 163.0(4) . . . . ?
C26 C23 O10 C21 48.6(5) . . . . ?
C3 O3 Rh1 O1 -91.5(4) . . . . ?
C3 O3 Rh1 O7 42.5(16) . . . . ?
C3 O3 Rh1 O5 84.3(4) . . . . ?
C3 O3 Rh1 Rh2 -3.7(4) . . . . ?
C1 O1 Rh1 O3 88.9(4) . . . . ?
C1 O1 Rh1 O7 -86.9(4) . . . . ?
C1 O1 Rh1 O5 -26.3(19) . . . . ?
C1 O1 Rh1 Rh2 1.0(4) . . . . ?
C26 O7 Rh1 O3 -42.0(16) . . . . ?
C26 O7 Rh1 O1 91.9(3) . . . . ?
C26 O7 Rh1 O5 -84.1(3) . . . . ?
C26 O7 Rh1 Rh2 4.1(3) . . . . ?
C5 O5 Rh1 O3 -89.1(3) . . . . ?
C5 O5 Rh1 O1 26.1(18) . . . . ?
C5 O5 Rh1 O7 87.0(3) . . . . ?
C5 O5 Rh1 Rh2 -1.2(3) . . . . ?
C3 O4 Rh2 O6 -82.9(4) . . . . ?
C3 O4 Rh2 O2 92.8(4) . . . . ?
C3 O4 Rh2 O8 -22.3(16) . . . . ?
C3 O4 Rh2 Rh1 4.9(4) . . . . ?
C5 O6 Rh2 O4 95.2(3) . . . . ?
C5 O6 Rh2 O2 8.8(18) . . . . ?
C5 O6 Rh2 O8 -80.4(3) . . . . ?
C5 O6 Rh2 Rh1 7.3(3) . . . . ?
C1 O2 Rh2 O4 -88.0(4) . . . . ?
C1 O2 Rh2 O6 -1.7(18) . . . . ?
C1 O2 Rh2 O8 87.4(4) . . . . ?
C1 O2 Rh2 Rh1 -0.2(3) . . . . ?
C26 O8 Rh2 O4 19.8(15) . . . . ?
C26 O8 Rh2 O6 80.4(3) . . . . ?
C26 O8 Rh2 O2 -95.3(3) . . . . ?
C26 O8 Rh2 Rh1 -7.4(3) . . . . ?
O3 Rh1 Rh2 O4 -0.50(14) . . . . ?
O1 Rh1 Rh2 O4 90.88(14) . . . . ?
O7 Rh1 Rh2 O4 -176.34(13) . . . . ?
O5 Rh1 Rh2 O4 -91.25(13) . . . . ?
O3 Rh1 Rh2 O6 88.15(13) . . . . ?
O1 Rh1 Rh2 O6 179.54(13) . . . . ?
O7 Rh1 Rh2 O6 -87.69(13) . . . . ?
O5 Rh1 Rh2 O6 -2.60(12) . . . . ?
O3 Rh1 Rh2 O2 -91.74(14) . . . . ?
O1 Rh1 Rh2 O2 -0.36(14) . . . . ?
O7 Rh1 Rh2 O2 92.42(14) . . . . ?
O5 Rh1 Rh2 O2 177.51(13) . . . . ?
O3 Rh1 Rh2 O8 177.19(13) . . . . ?
O1 Rh1 Rh2 O8 -91.42(13) . . . . ?
O7 Rh1 Rh2 O8 1.35(12) . . . . ?
O5 Rh1 Rh2 O8 86.44(12) . . . . ?
C28 C27 N1 C31 2.2(8) . . . . ?
C30 C31 N1 C27 -2.0(9) . . . . ?
C37 C36 N2 C40 -1.7(8) . . . . ?
C39 C40 N2 C36 1.1(8) . . . . ?
