data_test_sqd
_audit_creation_date               2020-04-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number             2014/6
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C82 H74 Mn3 N12 O12 Rh, Cl, 16.5(C1 H4 O1)'
_chemical_formula_sum              'C98.50 H140 Cl Mn3 N12 O28.50 Rh'
_chemical_formula_weight           2251.40
_chemical_melting_point            ?
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'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mn' 'Mn' 0.3368 0.7283 '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'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
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'

_cell_length_a                     12.453(3)
_cell_length_b                     33.266(7)
_cell_length_c                     25.637(5)
_cell_angle_alpha                  90
_cell_angle_beta                   96.44(3)
_cell_angle_gamma                  90
_cell_volume                       10553(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      194532
_cell_measurement_temperature      100.15
_cell_measurement_theta_max        31.875
_cell_measurement_theta_min        1.007
_shelx_estimated_absorpt_T_max     0.976
_shelx_estimated_absorpt_T_min     0.888
_exptl_absorpt_coefficient_mu      0.611
_exptl_absorpt_correction_T_max    ?
_exptl_absorpt_correction_T_min    ?
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.417
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               4720
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.11
_exptl_crystal_size_min            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1146
_diffrn_reflns_av_unetI/netI       0.0844
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.825
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         49
_diffrn_reflns_limit_k_min         -49
_diffrn_reflns_limit_l_max         35
_diffrn_reflns_limit_l_min         -35
_diffrn_reflns_number              194532
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.825
_diffrn_reflns_theta_full          27.000
_diffrn_reflns_theta_max           31.875
_diffrn_reflns_theta_min           1.007
_diffrn_ambient_temperature        100.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.825
_diffrn_measurement_method         'phi scans'
_diffrn_standards_number           0
_diffrn_standards_interval_time    0
_diffrn_standards_decay_%          0
_diffrn_radiation_type            Synchrotron
_diffrn_radiation_source          'MX1 Beamline Australian Synchrotron'   
_diffrn_radiation_monochromator   'Silicon Double Crystal'
_diffrn_measurement_device_type   'ADSC Quantum 210r'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  15297
_reflns_number_total               29921
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_data_collection        'BluIce (McPhillips, 2002)'
_computing_cell_refinement        'XDS (Kabsch, 1993)'
_computing_data_reduction         'XDS (Kabsch, 1993)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max           2.222
_refine_diff_density_min           -2.946
_refine_diff_density_rms           0.165
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.150
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1022
_refine_ls_number_reflns           29921
_refine_ls_number_restraints       113
_refine_ls_R_factor_all            0.1864
_refine_ls_R_factor_gt             0.1240
_refine_ls_restrained_S_all        1.150
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3443
_refine_ls_wR_factor_ref           0.3722
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C60-C61
 1.35 with sigma of 0.02
 C64-C65
 1.54 with sigma of 0.02
 C61-C62
 -1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(Cl1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C60, C61, C62, C63, C64, C65, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl1B)=1-FVAR(1)
 Sof(Cl1)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65)
6.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C66(H66A,H66B)
6.c Aromatic/amide H refined with riding coordinates:
 C22A(H22A), C22B(H22B), C22C(H22C), C23A(H23A), C23B(H23B), C23C(H23C),
 C25A(H25A), C25B(H25B), C25C(H25C), C26A(H26A), C26B(H26B), C26C(H26C),
 C42A(H42A), C42B(H42B), C42C(H42C), C43A(H43A), C43B(H43B), C43C(H43C),
 C45A(H45A), C45B(H45B), C45C(H45C), C46A(H46A), C46B(H46B), C46C(H46C)
6.d Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C16C(H16G,H16H,H16I), C17A(H17A,
 H17B,H17C), C17B(H17D,H17E,H17F), C17C(H17G,H17H,H17I), C36A(H36A,H36B,H36C),
 C36B(H36D,H36E,H36F), C36C(H36G,H36H,H36I), C37A(H37A,H37B,H37C), C37B(H37D,
 H37E,H37F), C37C(H37G,H37H,H37I)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 Mn1 Mn 0.23257(7) 0.43668(2) 0.19217(3) 0.03298(19) Uani 1 1 d . . . . .
 Cl1 Cl 1.0946(16) 0.24252(16) 0.5619(4) 0.359(13) Uani 0.634(10) 1 d . U P A
 1
 C1A C 1.1436(5) 0.35826(19) 0.1222(2) 0.0423(13) Uani 1 1 d . . . . .
 H1AA H 1.1206 0.3333 0.1030 0.051 Uiso 1 1 calc R U . . .
 H1AB H 1.1996 0.3509 0.1511 0.051 Uiso 1 1 calc R U . . .
 C1B C 0.7341(5) 0.65387(18) 0.3620(2) 0.0408(12) Uani 1 1 d . . . . .
 H1BA H 0.7592 0.6796 0.3785 0.049 Uiso 1 1 calc R U . . .
 H1BB H 0.6720 0.6597 0.3355 0.049 Uiso 1 1 calc R U . . .
 C1C C 1.0923(7) 0.26592(19) 0.4373(3) 0.0572(18) Uani 1 1 d . . . . .
 H1CA H 1.1703 0.2688 0.4492 0.069 Uiso 1 1 calc R U . . .
 H1CB H 1.0533 0.2632 0.4687 0.069 Uiso 1 1 calc R U . . .
 Mn2 Mn 0.63398(7) 0.57316(3) 0.30023(3) 0.0367(2) Uani 1 1 d . . . . .
 Mn3 Mn 0.44611(7) 0.50123(3) 0.24219(3) 0.0369(2) Uani 1 1 d . . . . .
 Rh4 Rh 1.22747(7) 0.27502(2) 0.34355(4) 0.0861(3) Uani 1 1 d . . . . .
 N11A N 1.0531(4) 0.37525(13) 0.14381(18) 0.0357(10) Uani 1 1 d . . . . .
 N11B N 0.8211(4) 0.63581(15) 0.33648(18) 0.0371(10) Uani 1 1 d . . . . .
 N11C N 1.0538(4) 0.30147(16) 0.4077(2) 0.0464(12) Uani 1 1 d . . . . .
 N12A N 1.0707(4) 0.40616(14) 0.17763(19) 0.0393(10) Uani 1 1 d . . . . .
 N12B N 0.7947(4) 0.60223(16) 0.30580(19) 0.0404(11) Uani 1 1 d . . . . .
 N12C N 1.0931(5) 0.30785(17) 0.3615(2) 0.0537(13) Uani 1 1 d . . . . .
 C13A C 0.9735(5) 0.41659(18) 0.1902(2) 0.0421(13) Uani 1 1 d . . . . .
 C13B C 0.8880(5) 0.5881(2) 0.2932(3) 0.0494(15) Uani 1 1 d . . . . .
 C13C C 1.0357(7) 0.3376(2) 0.3378(3) 0.064(2) Uani 1 1 d . . . . .
 C14A C 0.8935(5) 0.39244(18) 0.1664(3) 0.0439(13) Uani 1 1 d . . . . .
 C14B C 0.9749(5) 0.6115(2) 0.3165(2) 0.0448(13) Uani 1 1 d . . . . .
 C14C C 0.9589(6) 0.3512(2) 0.3711(3) 0.0541(16) Uani 1 1 d . . . . .
 C15A C 0.9479(5) 0.36565(19) 0.1365(2) 0.0429(13) Uani 1 1 d . . . . .
 C15B C 0.9292(5) 0.64193(18) 0.3444(3) 0.0428(13) Uani 1 1 d . . . . .
 C15C C 0.9718(6) 0.32632(19) 0.4157(3) 0.0496(15) Uani 1 1 d . . . . .
 C16A C 0.9654(5) 0.4515(2) 0.2278(3) 0.0513(16) Uani 1 1 d . . . . .
 H16A H 1.0379 0.4590 0.2436 0.077 Uiso 1 1 calc R U . . .
 H16B H 0.9215 0.4435 0.2554 0.077 Uiso 1 1 calc R U . . .
 H16C H 0.9316 0.4745 0.2085 0.077 Uiso 1 1 calc R U . . .
 C16B C 0.8899(7) 0.5518(3) 0.2609(4) 0.078(3) Uani 1 1 d . . . . .
 H16D H 0.8685 0.5285 0.2808 0.117 Uiso 1 1 calc R U . . .
 H16E H 0.9631 0.5476 0.2513 0.117 Uiso 1 1 calc R U . . .
 H16F H 0.8395 0.5550 0.2290 0.117 Uiso 1 1 calc R U . . .
 C16C C 1.0524(9) 0.3526(3) 0.2868(4) 0.084(3) Uani 1 1 d . . . . .
 H16G H 1.1054 0.3745 0.2906 0.126 Uiso 1 1 calc R U . . .
 H16H H 0.9839 0.3627 0.2691 0.126 Uiso 1 1 calc R U . . .
 H16I H 1.0794 0.3309 0.2660 0.126 Uiso 1 1 calc R U . . .
 C17A C 0.9047(6) 0.3329(2) 0.0999(4) 0.068(2) Uani 1 1 d . . . . .
 H17A H 0.9618 0.3237 0.0793 0.101 Uiso 1 1 calc R U . . .
 H17B H 0.8438 0.3433 0.0761 0.101 Uiso 1 1 calc R U . . .
 H17C H 0.8802 0.3104 0.1202 0.101 Uiso 1 1 calc R U . . .
 C17B C 0.9811(6) 0.6740(2) 0.3784(3) 0.0624(19) Uani 1 1 d . . . . .
 H17D H 0.9628 0.7003 0.3625 0.094 Uiso 1 1 calc R U . . .
 H17E H 1.0597 0.6704 0.3820 0.094 Uiso 1 1 calc R U . . .
 H17F H 0.9553 0.6726 0.4130 0.094 Uiso 1 1 calc R U . . .
 C17C C 0.9103(7) 0.3255(2) 0.4624(3) 0.0632(19) Uani 1 1 d . . . . .
 H17G H 0.8370 0.3155 0.4520 0.095 Uiso 1 1 calc R U . . .
 H17H H 0.9065 0.3528 0.4766 0.095 Uiso 1 1 calc R U . . .
 H17I H 0.9470 0.3078 0.4893 0.095 Uiso 1 1 calc R U . . .
 C21A C 0.7779(5) 0.39437(19) 0.1709(2) 0.0442(13) Uani 1 1 d . . . . .
 C21B C 1.0904(5) 0.6073(2) 0.3104(3) 0.0445(13) Uani 1 1 d . . . . .
 C21C C 0.8761(6) 0.3839(2) 0.3590(3) 0.0541(16) Uani 1 1 d . . . . .
 C22A C 0.7178(5) 0.36052(19) 0.1832(3) 0.0484(15) Uani 1 1 d . . . . .
 H22A H 0.7514 0.3349 0.1872 0.058 Uiso 1 1 calc R U . . .
 C22B C 1.1535(6) 0.6397(2) 0.2999(3) 0.0529(16) Uani 1 1 d . . . . .
 H22B H 1.1215 0.6656 0.2952 0.064 Uiso 1 1 calc R U . . .
 C22C C 0.8970(7) 0.4211(2) 0.3810(3) 0.0626(19) Uani 1 1 d . . . . .
 H22C H 0.9583 0.4250 0.4061 0.075 Uiso 1 1 calc R U . . .
 C23A C 0.6083(5) 0.3648(2) 0.1896(3) 0.0490(15) Uani 1 1 d . . . . .
 H23A H 0.5674 0.3420 0.1977 0.059 Uiso 1 1 calc R U . . .
 C23B C 1.2648(5) 0.6351(2) 0.2962(2) 0.0455(14) Uani 1 1 d . . . . .
 H23B H 1.3075 0.6579 0.2898 0.055 Uiso 1 1 calc R U . . .
 C23C C 0.8278(5) 0.4533(2) 0.3664(3) 0.0517(15) Uani 1 1 d . . . . .
 H23C H 0.8422 0.4791 0.3814 0.062 Uiso 1 1 calc R U . . .
 C24A C 0.5592(5) 0.4023(2) 0.1842(3) 0.0496(15) Uani 1 1 d . . . . .
 C24B C 1.3127(5) 0.59701(19) 0.3017(2) 0.0427(13) Uani 1 1 d . . . . .
 C24C C 0.7383(5) 0.44766(18) 0.3300(2) 0.0432(13) Uani 1 1 d . . . . .
 C25A C 0.6169(5) 0.4348(2) 0.1705(3) 0.0506(15) Uani 1 1 d . . . . .
 H25A H 0.5822 0.4602 0.1660 0.061 Uiso 1 1 calc R U . . .
 C25B C 1.2462(5) 0.5633(2) 0.3123(3) 0.0479(14) Uani 1 1 d . . . . .
 H25B H 1.2763 0.5370 0.3153 0.057 Uiso 1 1 calc R U . . .
 C25C C 0.7212(7) 0.4089(2) 0.3086(4) 0.074(3) Uani 1 1 d . . . . .
 H25C H 0.6610 0.4042 0.2832 0.089 Uiso 1 1 calc R U . . .
 C26A C 0.7223(6) 0.4316(2) 0.1631(3) 0.0505(15) Uani 1 1 d . . . . .
 H26A H 0.7598 0.4545 0.1525 0.061 Uiso 1 1 calc R U . . .
 C26B C 1.1384(5) 0.5692(2) 0.3180(3) 0.0510(16) Uani 1 1 d . . . . .
 H26B H 1.0959 0.5472 0.3273 0.061 Uiso 1 1 calc R U . . .
 C26C C 0.7890(8) 0.3781(2) 0.3236(4) 0.086(3) Uani 1 1 d . . . . .
 H26C H 0.7751 0.3521 0.3089 0.103 Uiso 1 1 calc R U . . .
 C27A C 0.4437(5) 0.4084(2) 0.1932(3) 0.0457(14) Uani 1 1 d . . . . .
 C27B C 1.4250(5) 0.59128(19) 0.2971(2) 0.0451(13) Uani 1 1 d . . . . .
 C27C C 0.6653(5) 0.48201(19) 0.3106(2) 0.0422(13) Uani 1 1 d . . . . .
 O28A O 0.3794(3) 0.37701(14) 0.19341(19) 0.0525(11) Uani 1 1 d . . . . .
 O28B O 1.4636(3) 0.55460(13) 0.29559(15) 0.0395(9) Uani 1 1 d . . . . .
 O28C O 0.6989(4) 0.51661(14) 0.32051(19) 0.0504(11) Uani 1 1 d . . . . .
 O29A O 0.4060(3) 0.44313(14) 0.19664(16) 0.0445(10) Uani 1 1 d . . . . .
 O29B O 1.4891(4) 0.62074(15) 0.2967(2) 0.0562(12) Uani 1 1 d . . . . .
 O29C O 0.5744(4) 0.47256(15) 0.2872(2) 0.0599(13) Uani 1 1 d . . . . .
 N31A N 1.1896(4) 0.38530(15) 0.08712(18) 0.0415(11) Uani 1 1 d . . . . .
 N31B N 0.7003(4) 0.62733(14) 0.40143(18) 0.0386(10) Uani 1 1 d . . . . .
 N31C N 1.0748(5) 0.23040(17) 0.4050(3) 0.0570(14) Uani 1 1 d . . . . .
 N32A N 1.2384(4) 0.41890(15) 0.10698(18) 0.0385(10) Uani 1 1 d . . . . .
 N32B N 0.6445(4) 0.59350(15) 0.38638(19) 0.0428(11) Uani 1 1 d . . . . .
 N32C N 1.1416(7) 0.22358(19) 0.3669(3) 0.0715(19) Uani 1 1 d . . . . .
 C33A C 1.2778(5) 0.43740(19) 0.0666(2) 0.0442(13) Uani 1 1 d . . . . .
 C33B C 0.6313(5) 0.57326(18) 0.4304(2) 0.0439(13) Uani 1 1 d . . . . .
 C33C C 1.1045(8) 0.1880(2) 0.3436(4) 0.073(2) Uani 1 1 d . . . . .
 C34A C 1.2564(5) 0.4125(2) 0.0201(2) 0.0464(14) Uani 1 1 d . . . . .
 C34B C 0.6802(5) 0.59479(19) 0.4741(2) 0.0436(13) Uani 1 1 d . . . . .
 C34C C 1.0207(8) 0.1738(2) 0.3676(3) 0.067(2) Uani 1 1 d . . . . .
 C35A C 1.1993(5) 0.3810(2) 0.0352(2) 0.0527(17) Uani 1 1 d . . . . .
 C35B C 0.7233(5) 0.62926(19) 0.4539(2) 0.0444(13) Uani 1 1 d . . . . .
 C35C C 0.9990(6) 0.2014(2) 0.4058(3) 0.0540(17) Uani 1 1 d . . . . .
 C36A C 1.3418(6) 0.4756(2) 0.0750(3) 0.0569(17) Uani 1 1 d . . . . .
 H36A H 1.3015 0.4978 0.0568 0.085 Uiso 1 1 calc R U . . .
 H36B H 1.4114 0.4725 0.0611 0.085 Uiso 1 1 calc R U . . .
 H36C H 1.3541 0.4815 0.1127 0.085 Uiso 1 1 calc R U . . .
 C36B C 0.5784(6) 0.5333(2) 0.4283(3) 0.0571(18) Uani 1 1 d . . . . .
 H36D H 0.5031 0.5363 0.4353 0.086 Uiso 1 1 calc R U . . .
 H36E H 0.6166 0.5156 0.4548 0.086 Uiso 1 1 calc R U . . .
 H36F H 0.5806 0.5215 0.3934 0.086 Uiso 1 1 calc R U . . .
 C36C C 1.1559(10) 0.1705(3) 0.3019(4) 0.095(3) Uani 1 1 d . . . . .
 H36G H 1.1600 0.1904 0.2740 0.143 Uiso 1 1 calc R U . . .
 H36H H 1.1139 0.1473 0.2877 0.143 Uiso 1 1 calc R U . . .
 H36I H 1.2290 0.1618 0.3153 0.143 Uiso 1 1 calc R U . . .
 C37A C 1.1495(8) 0.3462(4) 0.0039(3) 0.098(4) Uani 1 1 d . . . . .
 H37A H 1.1362 0.3538 -0.0332 0.148 Uiso 1 1 calc R U . . .
 H37B H 1.0810 0.3389 0.0168 0.148 Uiso 1 1 calc R U . . .
 H37C H 1.1989 0.3232 0.0076 0.148 Uiso 1 1 calc R U . . .
 C37B C 0.7806(7) 0.6629(2) 0.4812(3) 0.064(2) Uani 1 1 d . . . . .
 H37D H 0.8584 0.6573 0.4857 0.096 Uiso 1 1 calc R U . . .
 H37E H 0.7551 0.6665 0.5157 0.096 Uiso 1 1 calc R U . . .
 H37F H 0.7669 0.6875 0.4605 0.096 Uiso 1 1 calc R U . . .
 C37C C 0.9158(7) 0.2024(2) 0.4412(3) 0.067(2) Uani 1 1 d . . . . .
 H37G H 0.9405 0.2188 0.4720 0.100 Uiso 1 1 calc R U . . .
 H37H H 0.9011 0.1750 0.4525 0.100 Uiso 1 1 calc R U . . .
 H37I H 0.8495 0.2141 0.4231 0.100 Uiso 1 1 calc R U . . .
 C41A C 1.2916(6) 0.4204(2) -0.0317(3) 0.0550(17) Uani 1 1 d . . . . .
 C41B C 0.6896(5) 0.58398(19) 0.5304(2) 0.0447(13) Uani 1 1 d . . . . .
 C41C C 0.9593(6) 0.1362(2) 0.3557(3) 0.0566(17) Uani 1 1 d . . . . .
 C42A C 1.2939(8) 0.4576(3) -0.0519(3) 0.077(2) Uani 1 1 d . . . . .
 H42A H 1.2695 0.4797 -0.0328 0.093 Uiso 1 1 calc R U . . .
 C42B C 0.6023(6) 0.5678(2) 0.5529(3) 0.0565(18) Uani 1 1 d . . . . .
 H42B H 0.5352 0.5642 0.5319 0.068 Uiso 1 1 calc R U . . .
 C42C C 1.0099(8) 0.0984(2) 0.3573(4) 0.074(2) Uani 1 1 d . . . . .
 H42C H 1.0863 0.0971 0.3645 0.089 Uiso 1 1 calc R U . . .
 C43A C 1.3319(7) 0.4645(3) -0.1008(3) 0.071(2) Uani 1 1 d . . . . .
 H43A H 1.3349 0.4914 -0.1131 0.085 Uiso 1 1 calc R U . . .
 C43B C 0.6119(5) 0.5569(2) 0.6059(2) 0.0475(15) Uani 1 1 d . . . . .
 H43B H 0.5520 0.5452 0.6202 0.057 Uiso 1 1 calc R U . . .
 C43C C 0.9537(6) 0.0640(2) 0.3492(3) 0.0607(18) Uani 1 1 d . . . . .
 H43C H 0.9905 0.0390 0.3535 0.073 Uiso 1 1 calc R U . . .
 C44A C 1.3629(6) 0.4359(2) -0.1299(2) 0.0539(17) Uani 1 1 d . . . . .
 C44B C 0.7053(5) 0.56279(19) 0.6370(2) 0.0429(13) Uani 1 1 d . . . . .
 C44C C 0.8400(6) 0.06441(19) 0.3342(2) 0.0485(15) Uani 1 1 d . . . . .
 C45A C 1.3568(7) 0.3945(3) -0.1115(3) 0.071(2) Uani 1 1 d . . . . .
 H45A H 1.3729 0.3728 -0.1334 0.085 Uiso 1 1 calc R U . . .
 C45B C 0.7931(6) 0.5786(2) 0.6161(2) 0.0553(17) Uani 1 1 d . . . . .
 H45B H 0.8592 0.5830 0.6377 0.066 Uiso 1 1 calc R U . . .
 C45C C 0.7886(7) 0.1016(2) 0.3333(3) 0.066(2) Uani 1 1 d . . . . .
 H45C H 0.7124 0.1026 0.3248 0.079 Uiso 1 1 calc R U . . .
 C46A C 1.3277(8) 0.3873(3) -0.0623(3) 0.071(2) Uani 1 1 d . . . . .
 H46A H 1.3311 0.3608 -0.0483 0.085 Uiso 1 1 calc R U . . .
 C46B C 0.7838(5) 0.5883(2) 0.5618(2) 0.0539(17) Uani 1 1 d . . . . .
 H46B H 0.8455 0.5981 0.5472 0.065 Uiso 1 1 calc R U . . .
 C46C C 0.8436(8) 0.1369(2) 0.3443(3) 0.071(2) Uani 1 1 d . . . . .
 H46C H 0.8055 0.1616 0.3444 0.085 Uiso 1 1 calc R U . . .
 C47A C 1.4008(6) 0.4427(2) -0.1826(3) 0.0558(17) Uani 1 1 d . . . . .
 C47B C 0.7102(5) 0.55270(18) 0.6940(2) 0.0412(12) Uani 1 1 d . . . . .
 C47C C 0.7789(6) 0.02681(19) 0.3202(3) 0.0509(16) Uani 1 1 d . . . . .
 O48A O 1.3752(5) 0.4167(2) -0.21830(17) 0.085(2) Uani 1 1 d . . . . .
 O48B O 0.6543(4) 0.52324(14) 0.70525(17) 0.0529(11) Uani 1 1 d . . . . .
 O48C O 0.6795(4) 0.02991(15) 0.30476(19) 0.0577(12) Uani 1 1 d . . . . .
 O49A O 1.4523(5) 0.47425(15) -0.1893(2) 0.0719(16) Uani 1 1 d . . . . .
 O49B O 0.7736(3) 0.57136(13) 0.72642(15) 0.0429(9) Uani 1 1 d . . . . .
 O49C O 0.8322(4) -0.00592(13) 0.32512(18) 0.0485(10) Uani 1 1 d . . . . .
 C60 C 1.3894(10) 0.2509(4) 0.3523(7) 0.118(4) Uani 1 1 d D U . . .
 H60 H 1.4124 0.2252 0.3706 0.142 Uiso 1 1 calc R U . . .
 C61 C 1.3499(12) 0.2544(4) 0.2996(7) 0.135(4) Uani 1 1 d D U . . .
 H61 H 1.3386 0.2301 0.2766 0.162 Uiso 1 1 calc R U . . .
 C62 C 1.3900(11) 0.2939(4) 0.2785(7) 0.125(3) Uani 1 1 d D U . . .
 H62 H 1.3910 0.2966 0.2397 0.151 Uiso 1 1 calc R U . . .
 C63 C 1.3167(10) 0.3206(4) 0.3045(6) 0.115(3) Uani 1 1 d . U . . .
 H63 H 1.2797 0.3441 0.2859 0.138 Uiso 1 1 calc R U . . .
 C64 C 1.3444(8) 0.3202(3) 0.3598(6) 0.100(3) Uani 1 1 d D U . . .
 H64 H 1.3397 0.3434 0.3842 0.120 Uiso 1 1 calc R U . . .
 C65 C 1.4435(10) 0.2891(4) 0.3603(7) 0.130(3) Uani 1 1 d D U . . .
 H65 H 1.4975 0.2906 0.3922 0.156 Uiso 1 1 calc R U . . .
 C66 C 1.4868(11) 0.2984(4) 0.3104(7) 0.133(4) Uani 1 1 d . U . . .
 H66A H 1.5158 0.3261 0.3096 0.160 Uiso 1 1 calc R U . . .
 H66B H 1.5422 0.2788 0.3020 0.160 Uiso 1 1 calc R U . . .
 Cl1B Cl 1.2207(10) 0.2452(2) 0.6227(4) 0.128(5) Uani 0.366(10) 1 d . . P A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Mn1 N12A 2.250(5) 1_455 ?
 Mn1 O29A 2.160(4) . ?
 Mn1 N32A 2.272(5) 1_455 ?
 Mn1 O49B 2.114(4) 3_666 ?
 Mn1 O49C 2.101(4) 2_655 ?
 C1A H1AA 0.9900 . ?
 C1A H1AB 0.9900 . ?
 C1A N11A 1.427(7) . ?
 C1A N31A 1.435(8) . ?
 C1B H1BA 0.9900 . ?
 C1B H1BB 0.9900 . ?
 C1B N11B 1.457(7) . ?
 C1B N31B 1.440(7) . ?
 C1C H1CA 0.9900 . ?
 C1C H1CB 0.9900 . ?
 C1C N11C 1.457(8) . ?
 C1C N31C 1.445(9) . ?
 Mn2 N12B 2.213(5) . ?
 Mn2 O28B 2.200(4) 1_455 ?
 Mn2 O28C 2.090(5) . ?
 Mn2 O29B 2.395(5) 1_455 ?
 Mn2 N32B 2.300(5) . ?
 Mn2 O48A 2.118(5) 3_765 ?
 Mn3 O28B 2.238(4) 1_455 ?
 Mn3 O29A 2.284(4) . ?
 Mn3 O29C 2.093(5) . ?
 Mn3 O48B 2.102(4) 3_666 ?
 Mn3 O48C 2.094(5) 2_655 ?
 Mn3 O49A 2.120(5) 3_765 ?
 Rh4 N12C 2.092(6) . ?
 Rh4 N32C 2.138(7) . ?
 Rh4 C60 2.159(12) . ?
 Rh4 C61 2.110(15) . ?
 Rh4 C63 2.189(12) . ?
 Rh4 C64 2.100(10) . ?
 N11A N12A 1.347(6) . ?
 N11A C15A 1.342(7) . ?
 N11B N12B 1.384(7) . ?
 N11B C15B 1.354(7) . ?
 N11C N12C 1.347(8) . ?
 N11C C15C 1.347(9) . ?
 N12A Mn1 2.250(5) 1_655 ?
 N12A C13A 1.334(8) . ?
 N12B C13B 1.326(8) . ?
 N12C C13C 1.327(10) . ?
 C13A C14A 1.369(9) . ?
 C13A C16A 1.518(8) . ?
 C13B C14B 1.409(9) . ?
 C13B C16B 1.468(10) . ?
 C13C C14C 1.426(12) . ?
 C13C C16C 1.437(11) . ?
 C14A C15A 1.400(8) . ?
 C14A C21A 1.458(8) . ?
 C14B C15B 1.397(9) . ?
 C14B C21B 1.471(8) . ?
 C14C C15C 1.406(9) . ?
 C14C C21C 1.506(10) . ?
 C15A C17A 1.497(9) . ?
 C15B C17B 1.479(9) . ?
 C15C C17C 1.492(10) . ?
 C16A H16A 0.9800 . ?
 C16A H16B 0.9800 . ?
 C16A H16C 0.9800 . ?
 C16B H16D 0.9800 . ?
 C16B H16E 0.9800 . ?
 C16B H16F 0.9800 . ?
 C16C H16G 0.9800 . ?
 C16C H16H 0.9800 . ?
 C16C H16I 0.9800 . ?
 C17A H17A 0.9800 . ?
 C17A H17B 0.9800 . ?
 C17A H17C 0.9800 . ?
 C17B H17D 0.9800 . ?
 C17B H17E 0.9800 . ?
 C17B H17F 0.9800 . ?
 C17C H17G 0.9800 . ?
 C17C H17H 0.9800 . ?
 C17C H17I 0.9800 . ?
 C21A C22A 1.408(8) . ?
 C21A C26A 1.422(9) . ?
 C21B C22B 1.377(9) . ?
 C21B C26B 1.406(9) . ?
 C21C C22C 1.373(10) . ?
 C21C C26C 1.349(11) . ?
 C22A H22A 0.9500 . ?
 C22A C23A 1.398(9) . ?
 C22B H22B 0.9500 . ?
 C22B C23B 1.408(9) . ?
 C22C H22C 0.9500 . ?
 C22C C23C 1.399(10) . ?
 C23A H23A 0.9500 . ?
 C23A C24A 1.388(9) . ?
 C23B H23B 0.9500 . ?
 C23B C24B 1.401(9) . ?
 C23C H23C 0.9500 . ?
 C23C C24C 1.383(9) . ?
 C24A C25A 1.367(9) . ?
 C24A C27A 1.496(8) . ?
 C24B C25B 1.438(9) . ?
 C24B C27B 1.430(9) . ?
 C24C C25C 1.409(10) . ?
 C24C C27C 1.509(8) . ?
 C25A H25A 0.9500 . ?
 C25A C26A 1.352(9) . ?
 C25B H25B 0.9500 . ?
 C25B C26B 1.381(8) . ?
 C25C H25C 0.9500 . ?
 C25C C26C 1.356(12) . ?
 C26A H26A 0.9500 . ?
 C26B H26B 0.9500 . ?
 C26C H26C 0.9500 . ?
 C27A O28A 1.317(8) . ?
 C27A O29A 1.253(8) . ?
 C27B O28B 1.314(8) . ?
 C27B O29B 1.264(8) . ?
 C27C O28C 1.241(8) . ?
 C27C O29C 1.260(7) . ?
 O28B Mn2 2.200(4) 1_655 ?
 O28B Mn3 2.238(4) 1_655 ?
 O29B Mn2 2.395(5) 1_655 ?
 N31A N32A 1.345(7) . ?
 N31A C35A 1.359(7) . ?
 N31B N32B 1.356(7) . ?
 N31B C35B 1.345(7) . ?
 N31C N32C 1.373(10) . ?
 N31C C35C 1.350(9) . ?
 N32A Mn1 2.271(5) 1_655 ?
 N32A C33A 1.345(7) . ?
 N32B C33B 1.341(7) . ?
 N32C C33C 1.381(10) . ?
 C33A C34A 1.450(8) . ?
 C33A C36A 1.503(9) . ?
 C33B C34B 1.409(8) . ?
 C33B C36B 1.483(9) . ?
 C33C C34C 1.353(13) . ?
 C33C C36C 1.432(13) . ?
 C34A C35A 1.347(10) . ?
 C34A C41A 1.469(8) . ?
 C34B C35B 1.390(8) . ?
 C34B C41B 1.479(8) . ?
 C34C C35C 1.391(11) . ?
 C34C C41C 1.481(10) . ?
 C35A C37A 1.502(10) . ?
 C35B C37B 1.463(9) . ?
 C35C C37C 1.454(11) . ?
 C36A H36A 0.9800 . ?
 C36A H36B 0.9800 . ?
 C36A H36C 0.9800 . ?
 C36B H36D 0.9800 . ?
 C36B H36E 0.9800 . ?
 C36B H36F 0.9800 . ?
 C36C H36G 0.9800 . ?
 C36C H36H 0.9800 . ?
 C36C H36I 0.9800 . ?
 C37A H37A 0.9800 . ?
 C37A H37B 0.9800 . ?
 C37A H37C 0.9800 . ?
 C37B H37D 0.9800 . ?
 C37B H37E 0.9800 . ?
 C37B H37F 0.9800 . ?
 C37C H37G 0.9800 . ?
 C37C H37H 0.9800 . ?
 C37C H37I 0.9800 . ?
 C41A C42A 1.344(12) . ?
 C41A C46A 1.452(11) . ?
 C41B C42B 1.394(9) . ?
 C41B C46B 1.355(9) . ?
 C41C C42C 1.405(10) . ?
 C41C C46C 1.437(12) . ?
 C42A H42A 0.9500 . ?
 C42A C43A 1.409(11) . ?
 C42B H42B 0.9500 . ?
 C42B C43B 1.399(9) . ?
 C42C H42C 0.9500 . ?
 C42C C43C 1.344(11) . ?
 C43A H43A 0.9500 . ?
 C43A C44A 1.295(11) . ?
 C43B H43B 0.9500 . ?
 C43B C44B 1.347(8) . ?
 C43C H43C 0.9500 . ?
 C43C C44C 1.425(10) . ?
 C44A C45A 1.461(12) . ?
 C44A C47A 1.496(9) . ?
 C44B C45B 1.375(9) . ?
 C44B C47B 1.495(8) . ?
 C44C C45C 1.392(10) . ?
 C44C C47C 1.487(9) . ?
 C45A H45A 0.9500 . ?
 C45A C46A 1.373(11) . ?
 C45B H45B 0.9500 . ?
 C45B C46B 1.420(9) . ?
 C45C H45C 0.9500 . ?
 C45C C46C 1.372(11) . ?
 C46A H46A 0.9500 . ?
 C46B H46B 0.9500 . ?
 C46C H46C 0.9500 . ?
 C47A O48A 1.275(9) . ?
 C47A O49A 1.251(9) . ?
 C47B O48B 1.255(7) . ?
 C47B O49B 1.245(7) . ?
 C47C O48C 1.261(9) . ?
 C47C O49C 1.274(8) . ?
 O48A Mn2 2.118(5) 3_765 ?
 O48B Mn3 2.102(4) 3_666 ?
 O48C Mn3 2.093(5) 2_645 ?
 O49A Mn3 2.120(5) 3_765 ?
 O49B Mn1 2.114(4) 3_666 ?
 O49C Mn1 2.101(4) 2_645 ?
 C60 H60 1.0000 . ?
 C60 C61 1.389(15) . ?
 C60 C65 1.444(17) . ?
 C61 H61 1.0000 . ?
 C61 C62 1.528(19) . ?
 C62 H62 1.0000 . ?
 C62 C63 1.483(16) . ?
 C62 C66 1.39(2) . ?
 C63 H63 1.0000 . ?
 C63 C64 1.423(19) . ?
 C64 H64 1.0000 . ?
 C64 C65 1.608(13) . ?
 C65 H65 1.0000 . ?
 C65 C66 1.48(2) . ?
 C66 H66A 0.9900 . ?
 C66 H66B 0.9900 . ?

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
 N12A Mn1 N32A 81.23(17) 1_455 1_455 ?
 O29A Mn1 N12A 157.69(17) . 1_455 ?
 O29A Mn1 N32A 86.42(16) . 1_455 ?
 O49B Mn1 N12A 88.61(17) 3_666 1_455 ?
 O49B Mn1 O29A 96.13(16) 3_666 . ?
 O49B Mn1 N32A 157.65(18) 3_666 1_455 ?
 O49C Mn1 N12A 93.39(18) 2_655 1_455 ?
 O49C Mn1 O29A 106.19(18) 2_655 . ?
 O49C Mn1 N32A 94.97(18) 2_655 1_455 ?
 O49C Mn1 O49B 105.52(18) 2_655 3_666 ?
 H1AA C1A H1AB 107.8 . . ?
 N11A C1A H1AA 109.1 . . ?
 N11A C1A H1AB 109.1 . . ?
 N11A C1A N31A 112.5(5) . . ?
 N31A C1A H1AA 109.1 . . ?
 N31A C1A H1AB 109.1 . . ?
 H1BA C1B H1BB 108.1 . . ?
 N11B C1B H1BA 109.5 . . ?
 N11B C1B H1BB 109.5 . . ?
 N31B C1B H1BA 109.5 . . ?
 N31B C1B H1BB 109.5 . . ?
 N31B C1B N11B 110.7(5) . . ?
 H1CA C1C H1CB 108.1 . . ?
 N11C C1C H1CA 109.6 . . ?
 N11C C1C H1CB 109.6 . . ?
 N31C C1C H1CA 109.6 . . ?
 N31C C1C H1CB 109.6 . . ?
 N31C C1C N11C 110.2(6) . . ?
 N12B Mn2 O29B 112.70(18) . 1_455 ?
 N12B Mn2 N32B 81.70(18) . . ?
 O28B Mn2 N12B 170.35(18) 1_455 . ?
 O28B Mn2 O29B 57.68(16) 1_455 1_455 ?
 O28B Mn2 N32B 94.89(17) 1_455 . ?
 O28C Mn2 N12B 93.19(19) . . ?
 O28C Mn2 O28B 95.99(17) . 1_455 ?
 O28C Mn2 O29B 150.82(18) . 1_455 ?
 O28C Mn2 N32B 92.69(19) . . ?
 O28C Mn2 O48A 111.5(3) . 3_765 ?
 N32B Mn2 O29B 78.66(19) . 1_455 ?
 O48A Mn2 N12B 86.7(2) 3_765 . ?
 O48A Mn2 O28B 92.68(19) 3_765 1_455 ?
 O48A Mn2 O29B 84.3(3) 3_765 1_455 ?
 O48A Mn2 N32B 153.7(2) 3_765 . ?
 O28B Mn3 O29A 170.00(15) 1_455 . ?
 O29C Mn3 O28B 90.48(18) . 1_455 ?
 O29C Mn3 O29A 90.34(18) . . ?
 O29C Mn3 O48B 86.7(2) . 3_666 ?
 O29C Mn3 O48C 178.3(2) . 2_655 ?
 O29C Mn3 O49A 93.1(2) . 3_765 ?
 O48B Mn3 O28B 86.51(17) 3_666 1_455 ?
 O48B Mn3 O29A 83.59(17) 3_666 . ?
 O48B Mn3 O49A 179.8(3) 3_666 3_765 ?
 O48C Mn3 O28B 90.32(17) 2_655 1_455 ?
 O48C Mn3 O29A 89.15(18) 2_655 . ?
 O48C Mn3 O48B 94.9(2) 2_655 3_666 ?
 O48C Mn3 O49A 85.3(2) 2_655 3_765 ?
 O49A Mn3 O28B 93.57(17) 3_765 1_455 ?
 O49A Mn3 O29A 96.33(18) 3_765 . ?
 N12C Rh4 N32C 85.4(3) . . ?
 N12C Rh4 C60 158.8(5) . . ?
 N12C Rh4 C61 158.6(5) . . ?
 N12C Rh4 C63 101.5(4) . . ?
 N12C Rh4 C64 97.9(3) . . ?
 N32C Rh4 C60 99.4(4) . . ?
 N32C Rh4 C63 168.0(4) . . ?
 C60 Rh4 C63 77.8(5) . . ?
 C61 Rh4 N32C 107.6(5) . . ?
 C61 Rh4 C60 38.0(4) . . ?
 C61 Rh4 C63 63.1(5) . . ?
 C64 Rh4 N32C 150.9(4) . . ?
 C64 Rh4 C60 68.1(4) . . ?
 C64 Rh4 C61 79.2(5) . . ?
 C64 Rh4 C63 38.7(5) . . ?
 N12A N11A C1A 118.3(5) . . ?
 C15A N11A C1A 130.8(5) . . ?
 C15A N11A N12A 111.0(4) . . ?
 N12B N11B C1B 116.6(4) . . ?
 C15B N11B C1B 130.3(5) . . ?
 C15B N11B N12B 112.0(5) . . ?
 N12C N11C C1C 117.1(6) . . ?
 N12C N11C C15C 113.2(5) . . ?
 C15C N11C C1C 128.9(6) . . ?
 N11A N12A Mn1 121.9(3) . 1_655 ?
 C13A N12A Mn1 131.5(4) . 1_655 ?
 C13A N12A N11A 105.6(5) . . ?
 N11B N12B Mn2 123.0(3) . . ?
 C13B N12B Mn2 129.9(4) . . ?
 C13B N12B N11B 105.3(5) . . ?
 N11C N12C Rh4 119.3(4) . . ?
 C13C N12C Rh4 133.7(6) . . ?
 C13C N12C N11C 106.8(6) . . ?
 N12A C13A C14A 112.0(5) . . ?
 N12A C13A C16A 118.6(5) . . ?
 C14A C13A C16A 129.4(6) . . ?
 N12B C13B C14B 110.8(6) . . ?
 N12B C13B C16B 119.9(6) . . ?
 C14B C13B C16B 129.3(6) . . ?
 N12C C13C C14C 109.1(7) . . ?
 N12C C13C C16C 123.4(9) . . ?
 C14C C13C C16C 127.5(8) . . ?
 C13A C14A C15A 104.2(5) . . ?
 C13A C14A C21A 127.9(5) . . ?
 C15A C14A C21A 127.8(6) . . ?
 C13B C14B C21B 128.0(6) . . ?
 C15B C14B C13B 106.2(5) . . ?
 C15B C14B C21B 125.6(6) . . ?
 C13C C14C C21C 126.6(7) . . ?
 C15C C14C C13C 106.0(6) . . ?
 C15C C14C C21C 127.3(7) . . ?
 N11A C15A C14A 107.2(5) . . ?
 N11A C15A C17A 122.5(5) . . ?
 C14A C15A C17A 130.2(6) . . ?
 N11B C15B C14B 105.6(5) . . ?
 N11B C15B C17B 123.9(6) . . ?
 C14B C15B C17B 130.4(6) . . ?
 N11C C15C C14C 104.9(6) . . ?
 N11C C15C C17C 125.3(6) . . ?
 C14C C15C C17C 129.8(7) . . ?
 C13A C16A H16A 109.5 . . ?
 C13A C16A H16B 109.5 . . ?
 C13A C16A H16C 109.5 . . ?
 H16A C16A H16B 109.5 . . ?
 H16A C16A H16C 109.5 . . ?
 H16B C16A H16C 109.5 . . ?
 C13B C16B H16D 109.5 . . ?
 C13B C16B H16E 109.5 . . ?
 C13B C16B H16F 109.5 . . ?
 H16D C16B H16E 109.5 . . ?
 H16D C16B H16F 109.5 . . ?
 H16E C16B H16F 109.5 . . ?
 C13C C16C H16G 109.5 . . ?
 C13C C16C H16H 109.5 . . ?
 C13C C16C H16I 109.5 . . ?
 H16G C16C H16H 109.5 . . ?
 H16G C16C H16I 109.5 . . ?
 H16H C16C H16I 109.5 . . ?
 C15A C17A H17A 109.5 . . ?
 C15A C17A H17B 109.5 . . ?
 C15A C17A H17C 109.5 . . ?
 H17A C17A H17B 109.5 . . ?
 H17A C17A H17C 109.5 . . ?
 H17B C17A H17C 109.5 . . ?
 C15B C17B H17D 109.5 . . ?
 C15B C17B H17E 109.5 . . ?
 C15B C17B H17F 109.5 . . ?
 H17D C17B H17E 109.5 . . ?
 H17D C17B H17F 109.5 . . ?
 H17E C17B H17F 109.5 . . ?
 C15C C17C H17G 109.5 . . ?
 C15C C17C H17H 109.5 . . ?
 C15C C17C H17I 109.5 . . ?
 H17G C17C H17H 109.5 . . ?
 H17G C17C H17I 109.5 . . ?
 H17H C17C H17I 109.5 . . ?
 C22A C21A C14A 122.5(6) . . ?
 C22A C21A C26A 117.7(5) . . ?
 C26A C21A C14A 119.8(6) . . ?
 C22B C21B C14B 122.2(6) . . ?
 C22B C21B C26B 119.3(6) . . ?
 C26B C21B C14B 118.4(6) . . ?
 C22C C21C C14C 118.2(7) . . ?
 C26C C21C C14C 121.0(7) . . ?
 C26C C21C C22C 120.5(7) . . ?
 C21A C22A H22A 120.2 . . ?
 C23A C22A C21A 119.6(6) . . ?
 C23A C22A H22A 120.2 . . ?
 C21B C22B H22B 119.5 . . ?
 C21B C22B C23B 121.0(6) . . ?
 C23B C22B H22B 119.5 . . ?
 C21C C22C H22C 120.1 . . ?
 C21C C22C C23C 119.8(7) . . ?
 C23C C22C H22C 120.1 . . ?
 C22A C23A H23A 119.8 . . ?
 C24A C23A C22A 120.3(6) . . ?
 C24A C23A H23A 119.8 . . ?
 C22B C23B H23B 119.9 . . ?
 C24B C23B C22B 120.2(6) . . ?
 C24B C23B H23B 119.9 . . ?
 C22C C23C H23C 119.9 . . ?
 C24C C23C C22C 120.2(6) . . ?
 C24C C23C H23C 119.9 . . ?
 C23A C24A C27A 121.8(6) . . ?
 C25A C24A C23A 119.9(6) . . ?
 C25A C24A C27A 118.3(6) . . ?
 C23B C24B C25B 118.5(6) . . ?
 C23B C24B C27B 121.4(6) . . ?
 C27B C24B C25B 120.1(6) . . ?
 C23C C24C C25C 117.5(6) . . ?
 C23C C24C C27C 121.9(6) . . ?
 C25C C24C C27C 120.4(6) . . ?
 C24A C25A H25A 119.4 . . ?
 C26A C25A C24A 121.3(7) . . ?
 C26A C25A H25A 119.4 . . ?
 C24B C25B H25B 120.2 . . ?
 C26B C25B C24B 119.7(6) . . ?
 C26B C25B H25B 120.2 . . ?
 C24C C25C H25C 119.3 . . ?
 C26C C25C C24C 121.3(7) . . ?
 C26C C25C H25C 119.3 . . ?
 C21A C26A H26A 119.5 . . ?
 C25A C26A C21A 121.0(6) . . ?
 C25A C26A H26A 119.5 . . ?
 C21B C26B H26B 119.4 . . ?
 C25B C26B C21B 121.2(6) . . ?
 C25B C26B H26B 119.4 . . ?
 C21C C26C C25C 120.7(8) . . ?
 C21C C26C H26C 119.7 . . ?
 C25C C26C H26C 119.7 . . ?
 O28A C27A C24A 119.2(6) . . ?
 O29A C27A C24A 120.8(5) . . ?
 O29A C27A O28A 119.8(5) . . ?
 O28B C27B C24B 119.4(5) . . ?
 O29B C27B C24B 121.4(6) . . ?
 O29B C27B O28B 119.1(6) . . ?
 O28C C27C C24C 117.3(5) . . ?
 O28C C27C O29C 126.4(6) . . ?
 O29C C27C C24C 116.3(6) . . ?
 Mn2 O28B Mn3 106.43(16) 1_655 1_655 ?
 C27B O28B Mn2 95.3(4) . 1_655 ?
 C27B O28B Mn3 138.1(4) . 1_655 ?
 C27C O28C Mn2 132.2(4) . . ?
 Mn1 O29A Mn3 105.75(17) . . ?
 C27A O29A Mn1 106.6(4) . . ?
 C27A O29A Mn3 138.9(4) . . ?
 C27B O29B Mn2 87.8(4) . 1_655 ?
 C27C O29C Mn3 137.6(5) . . ?
 N32A N31A C1A 118.6(4) . . ?
 N32A N31A C35A 111.9(5) . . ?
 C35A N31A C1A 129.3(5) . . ?
 N32B N31B C1B 119.4(5) . . ?
 C35B N31B C1B 128.8(5) . . ?
 C35B N31B N32B 111.7(5) . . ?
 N32C N31C C1C 118.6(6) . . ?
 C35C N31C C1C 129.5(7) . . ?
 C35C N31C N32C 111.9(6) . . ?
 N31A N32A Mn1 121.2(3) . 1_655 ?
 C33A N32A Mn1 132.5(4) . 1_655 ?
 C33A N32A N31A 106.1(5) . . ?
 N31B N32B Mn2 119.3(3) . . ?
 C33B N32B Mn2 131.5(4) . . ?
 C33B N32B N31B 106.5(5) . . ?
 N31C N32C Rh4 115.4(4) . . ?
 N31C N32C C33C 104.4(7) . . ?
 C33C N32C Rh4 136.0(7) . . ?
 N32A C33A C34A 108.8(5) . . ?
 N32A C33A C36A 120.6(5) . . ?
 C34A C33A C36A 130.3(6) . . ?
 N32B C33B C34B 109.4(5) . . ?
 N32B C33B C36B 121.0(5) . . ?
 C34B C33B C36B 129.5(5) . . ?
 N32C C33C C36C 120.9(9) . . ?
 C34C C33C N32C 110.0(8) . . ?
 C34C C33C C36C 129.0(8) . . ?
 C33A C34A C41A 126.5(6) . . ?
 C35A C34A C33A 105.3(5) . . ?
 C35A C34A C41A 128.2(6) . . ?
 C33B C34B C41B 129.2(5) . . ?
 C35B C34B C33B 105.9(5) . . ?
 C35B C34B C41B 124.9(6) . . ?
 C33C C34C C35C 108.0(7) . . ?
 C33C C34C C41C 127.4(8) . . ?
 C35C C34C C41C 124.6(8) . . ?
 N31A C35A C37A 121.9(6) . . ?
 C34A C35A N31A 107.8(5) . . ?
 C34A C35A C37A 130.3(6) . . ?
 N31B C35B C34B 106.6(5) . . ?
 N31B C35B C37B 123.5(6) . . ?
 C34B C35B C37B 129.9(6) . . ?
 N31C C35C C34C 105.7(7) . . ?
 N31C C35C C37C 122.8(7) . . ?
 C34C C35C C37C 131.5(7) . . ?
 C33A C36A H36A 109.5 . . ?
 C33A C36A H36B 109.5 . . ?
 C33A C36A H36C 109.5 . . ?
 H36A C36A H36B 109.5 . . ?
 H36A C36A H36C 109.5 . . ?
 H36B C36A H36C 109.5 . . ?
 C33B C36B H36D 109.5 . . ?
 C33B C36B H36E 109.5 . . ?
 C33B C36B H36F 109.5 . . ?
 H36D C36B H36E 109.5 . . ?
 H36D C36B H36F 109.5 . . ?
 H36E C36B H36F 109.5 . . ?
 C33C C36C H36G 109.5 . . ?
 C33C C36C H36H 109.5 . . ?
 C33C C36C H36I 109.5 . . ?
 H36G C36C H36H 109.5 . . ?
 H36G C36C H36I 109.5 . . ?
 H36H C36C H36I 109.5 . . ?
 C35A C37A H37A 109.5 . . ?
 C35A C37A H37B 109.5 . . ?
 C35A C37A H37C 109.5 . . ?
 H37A C37A H37B 109.5 . . ?
 H37A C37A H37C 109.5 . . ?
 H37B C37A H37C 109.5 . . ?
 C35B C37B H37D 109.5 . . ?
 C35B C37B H37E 109.5 . . ?
 C35B C37B H37F 109.5 . . ?
 H37D C37B H37E 109.5 . . ?
 H37D C37B H37F 109.5 . . ?
 H37E C37B H37F 109.5 . . ?
 C35C C37C H37G 109.5 . . ?
 C35C C37C H37H 109.5 . . ?
 C35C C37C H37I 109.5 . . ?
 H37G C37C H37H 109.5 . . ?
 H37G C37C H37I 109.5 . . ?
 H37H C37C H37I 109.5 . . ?
 C42A C41A C34A 122.3(7) . . ?
 C42A C41A C46A 118.0(7) . . ?
 C46A C41A C34A 119.7(7) . . ?
 C42B C41B C34B 121.2(6) . . ?
 C46B C41B C34B 121.5(6) . . ?
 C46B C41B C42B 117.3(6) . . ?
 C42C C41C C34C 122.1(7) . . ?
 C42C C41C C46C 117.2(7) . . ?
 C46C C41C C34C 120.7(7) . . ?
 C41A C42A H42A 119.4 . . ?
 C41A C42A C43A 121.1(8) . . ?
 C43A C42A H42A 119.4 . . ?
 C41B C42B H42B 119.5 . . ?
 C41B C42B C43B 121.1(6) . . ?
 C43B C42B H42B 119.5 . . ?
 C41C C42C H42C 118.9 . . ?
 C43C C42C C41C 122.2(8) . . ?
 C43C C42C H42C 118.9 . . ?
 C42A C43A H43A 118.5 . . ?
 C44A C43A C42A 123.0(8) . . ?
 C44A C43A H43A 118.5 . . ?
 C42B C43B H43B 119.7 . . ?
 C44B C43B C42B 120.7(6) . . ?
 C44B C43B H43B 119.7 . . ?
 C42C C43C H43C 119.4 . . ?
 C42C C43C C44C 121.2(7) . . ?
 C44C C43C H43C 119.4 . . ?
 C43A C44A C45A 118.5(7) . . ?
 C43A C44A C47A 123.6(7) . . ?
 C45A C44A C47A 117.9(7) . . ?
 C43B C44B C45B 119.8(6) . . ?
 C43B C44B C47B 118.9(5) . . ?
 C45B C44B C47B 121.3(6) . . ?
 C43C C44C C47C 121.6(6) . . ?
 C45C C44C C43C 117.0(6) . . ?
 C45C C44C C47C 121.5(7) . . ?
 C44A C45A H45A 120.3 . . ?
 C46A C45A C44A 119.4(8) . . ?
 C46A C45A H45A 120.3 . . ?
 C44B C45B H45B 120.4 . . ?
 C44B C45B C46B 119.2(6) . . ?
 C46B C45B H45B 120.4 . . ?
 C44C C45C H45C 118.7 . . ?
 C46C C45C C44C 122.6(8) . . ?
 C46C C45C H45C 118.7 . . ?
 C41A C46A H46A 120.2 . . ?
 C45A C46A C41A 119.5(8) . . ?
 C45A C46A H46A 120.2 . . ?
 C41B C46B C45B 121.9(6) . . ?
 C41B C46B H46B 119.0 . . ?
 C45B C46B H46B 119.0 . . ?
 C41C C46C H46C 120.2 . . ?
 C45C C46C C41C 119.5(7) . . ?
 C45C C46C H46C 120.2 . . ?
 O48A C47A C44A 117.8(7) . . ?
 O49A C47A C44A 117.9(7) . . ?
 O49A C47A O48A 124.2(6) . . ?
 O48B C47B C44B 115.9(5) . . ?
 O49B C47B C44B 119.6(5) . . ?
 O49B C47B O48B 124.2(5) . . ?
 O48C C47C C44C 117.7(6) . . ?
 O48C C47C O49C 125.7(6) . . ?
 O49C C47C C44C 116.6(7) . . ?
 C47A O48A Mn2 125.8(5) . 3_765 ?
 C47B O48B Mn3 146.6(4) . 3_666 ?
 C47C O48C Mn3 141.9(5) . 2_645 ?
 C47A O49A Mn3 139.6(5) . 3_765 ?
 C47B O49B Mn1 120.4(4) . 3_666 ?
 C47C O49C Mn1 124.9(4) . 2_645 ?
 Rh4 C60 H60 125.5 . . ?
 C61 C60 Rh4 69.1(9) . . ?
 C61 C60 H60 125.5 . . ?
 C61 C60 C65 100.0(14) . . ?
 C65 C60 Rh4 95.8(8) . . ?
 C65 C60 H60 125.5 . . ?
 Rh4 C61 H61 121.1 . . ?
 C60 C61 Rh4 73.0(9) . . ?
 C60 C61 H61 121.1 . . ?
 C60 C61 C62 108.8(15) . . ?
 C62 C61 Rh4 101.1(9) . . ?
 C62 C61 H61 121.1 . . ?
 C61 C62 H62 118.0 . . ?
 C63 C62 C61 96.6(11) . . ?
 C63 C62 H62 118.0 . . ?
 C66 C62 C61 100.4(14) . . ?
 C66 C62 H62 118.0 . . ?
 C66 C62 C63 102.1(13) . . ?
 Rh4 C63 H63 121.9 . . ?
 C62 C63 Rh4 99.2(9) . . ?
 C62 C63 H63 121.9 . . ?
 C64 C63 Rh4 67.3(7) . . ?
 C64 C63 C62 110.4(13) . . ?
 C64 C63 H63 121.9 . . ?
 Rh4 C64 H64 126.1 . . ?
 C63 C64 Rh4 74.0(7) . . ?
 C63 C64 H64 126.1 . . ?
 C63 C64 C65 96.6(11) . . ?
 C65 C64 Rh4 93.3(7) . . ?
 C65 C64 H64 126.1 . . ?
 C60 C65 C64 102.7(9) . . ?
 C60 C65 H65 114.9 . . ?
 C60 C65 C66 105.6(14) . . ?
 C64 C65 H65 114.9 . . ?
 C66 C65 C64 102.4(12) . . ?
 C66 C65 H65 114.9 . . ?
 C62 C66 C65 96.4(12) . . ?
 C62 C66 H66A 112.5 . . ?
 C62 C66 H66B 112.5 . . ?
 C65 C66 H66A 112.5 . . ?
 C65 C66 H66B 112.5 . . ?
 H66A C66 H66B 110.0 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Mn1 N12A C13A C14A 170.2(4) 1_655 . . . ?
 Mn1 N12A C13A C16A -10.6(9) 1_655 . . . ?
 Mn1 N32A C33A C34A -178.3(4) 1_655 . . . ?
 Mn1 N32A C33A C36A 7.1(9) 1_655 . . . ?
 C1A N11A N12A Mn1 8.4(7) . . . 1_655 ?
 C1A N11A N12A C13A 178.3(5) . . . . ?
 C1A N11A C15A C14A -178.9(6) . . . . ?
 C1A N11A C15A C17A -1.5(11) . . . . ?
 C1A N31A N32A Mn1 -6.9(7) . . . 1_655 ?
 C1A N31A N32A C33A 177.2(5) . . . . ?
 C1A N31A C35A C34A -174.5(6) . . . . ?
 C1A N31A C35A C37A 6.5(12) . . . . ?
 C1B N11B N12B Mn2 -5.3(7) . . . . ?
 C1B N11B N12B C13B -171.4(5) . . . . ?
 C1B N11B C15B C14B 169.1(6) . . . . ?
 C1B N11B C15B C17B -8.4(10) . . . . ?
 C1B N31B N32B Mn2 11.7(7) . . . . ?
 C1B N31B N32B C33B 175.2(5) . . . . ?
 C1B N31B C35B C34B -174.5(6) . . . . ?
 C1B N31B C35B C37B 6.8(11) . . . . ?
 C1C N11C N12C Rh4 -13.2(7) . . . . ?
 C1C N11C N12C C13C 170.5(6) . . . . ?
 C1C N11C C15C C14C -170.5(6) . . . . ?
 C1C N11C C15C C17C 8.6(11) . . . . ?
 C1C N31C N32C Rh4 -19.4(8) . . . . ?
 C1C N31C N32C C33C 179.9(7) . . . . ?
 C1C N31C C35C C34C -178.4(7) . . . . ?
 C1C N31C C35C C37C 1.6(11) . . . . ?
 Mn2 N12B C13B C14B -163.2(4) . . . . ?
 Mn2 N12B C13B C16B 14.5(10) . . . . ?
 Mn2 N32B C33B C34B 160.5(4) . . . . ?
 Mn2 N32B C33B C36B -15.8(10) . . . . ?
 Rh4 N12C C13C C14C -174.0(5) . . . . ?
 Rh4 N12C C13C C16C 5.6(11) . . . . ?
 Rh4 N32C C33C C34C -155.7(7) . . . . ?
 Rh4 N32C C33C C36C 26.5(15) . . . . ?
 Rh4 C60 C61 C62 96.2(10) . . . . ?
 Rh4 C60 C65 C64 2.8(13) . . . . ?
 Rh4 C60 C65 C66 -104.1(10) . . . . ?
 Rh4 C61 C62 C63 1.3(14) . . . . ?
 Rh4 C61 C62 C66 104.9(11) . . . . ?
 Rh4 C63 C64 C65 91.5(6) . . . . ?
 Rh4 C64 C65 C60 -2.9(13) . . . . ?
 Rh4 C64 C65 C66 106.5(10) . . . . ?
 N11A C1A N31A N32A 67.1(7) . . . . ?
 N11A C1A N31A C35A -118.5(7) . . . . ?
 N11A N12A C13A C14A 1.6(7) . . . . ?
 N11A N12A C13A C16A -179.2(6) . . . . ?
 N11B C1B N31B N32B -71.3(7) . . . . ?
 N11B C1B N31B C35B 102.9(7) . . . . ?
 N11B N12B C13B C14B 1.5(7) . . . . ?
 N11B N12B C13B C16B 179.3(7) . . . . ?
 N11C C1C N31C N32C 75.0(8) . . . . ?
 N11C C1C N31C C35C -104.2(9) . . . . ?
 N11C N12C C13C C14C 1.6(8) . . . . ?
 N11C N12C C13C C16C -178.8(7) . . . . ?
 N12A N11A C15A C14A 1.3(7) . . . . ?
 N12A N11A C15A C17A 178.6(7) . . . . ?
 N12A C13A C14A C15A -0.9(8) . . . . ?
 N12A C13A C14A C21A 179.6(6) . . . . ?
 N12B N11B C15B C14B 1.5(7) . . . . ?
 N12B N11B C15B C17B -176.0(6) . . . . ?
 N12B C13B C14B C15B -0.7(8) . . . . ?
 N12B C13B C14B C21B -176.7(6) . . . . ?
 N12C N11C C15C C14C -1.1(8) . . . . ?
 N12C N11C C15C C17C 178.1(7) . . . . ?
 N12C C13C C14C C15C -2.2(8) . . . . ?
 N12C C13C C14C C21C -178.6(7) . . . . ?
 C13A C14A C15A N11A -0.3(7) . . . . ?
 C13A C14A C15A C17A -177.3(8) . . . . ?
 C13A C14A C21A C22A -128.9(8) . . . . ?
 C13A C14A C21A C26A 50.5(10) . . . . ?
 C13B C14B C15B N11B -0.5(7) . . . . ?
 C13B C14B C15B C17B 176.8(7) . . . . ?
 C13B C14B C21B C22B 132.4(8) . . . . ?
 C13B C14B C21B C26B -50.8(10) . . . . ?
 C13C C14C C15C N11C 1.9(7) . . . . ?
 C13C C14C C15C C17C -177.2(7) . . . . ?
 C13C C14C C21C C22C -101.5(9) . . . . ?
 C13C C14C C21C C26C 71.9(12) . . . . ?
 C14A C21A C22A C23A 176.7(6) . . . . ?
 C14A C21A C26A C25A -175.4(6) . . . . ?
 C14B C21B C22B C23B 177.7(6) . . . . ?
 C14B C21B C26B C25B 179.3(6) . . . . ?
 C14C C21C C22C C23C 173.3(7) . . . . ?
 C14C C21C C26C C25C -172.7(9) . . . . ?
 C15A N11A N12A Mn1 -171.7(4) . . . 1_655 ?
 C15A N11A N12A C13A -1.8(7) . . . . ?
 C15A C14A C21A C22A 51.7(10) . . . . ?
 C15A C14A C21A C26A -128.9(7) . . . . ?
 C15B N11B N12B Mn2 164.1(4) . . . . ?
 C15B N11B N12B C13B -1.9(7) . . . . ?
 C15B C14B C21B C22B -43.0(10) . . . . ?
 C15B C14B C21B C26B 133.9(7) . . . . ?
 C15C N11C N12C Rh4 176.0(4) . . . . ?
 C15C N11C N12C C13C -0.3(8) . . . . ?
 C15C C14C C21C C22C 82.8(10) . . . . ?
 C15C C14C C21C C26C -103.7(10) . . . . ?
 C16A C13A C14A C15A -180.0(7) . . . . ?
 C16A C13A C14A C21A 0.5(12) . . . . ?
 C16B C13B C14B C15B -178.1(8) . . . . ?
 C16B C13B C14B C21B 5.9(13) . . . . ?
 C16C C13C C14C C15C 178.2(8) . . . . ?
 C16C C13C C14C C21C 1.8(13) . . . . ?
 C21A C14A C15A N11A 179.3(6) . . . . ?
 C21A C14A C15A C17A 2.2(13) . . . . ?
 C21A C22A C23A C24A -0.4(10) . . . . ?
 C21B C14B C15B N11B 175.6(6) . . . . ?
 C21B C14B C15B C17B -7.1(12) . . . . ?
 C21B C22B C23B C24B 1.6(10) . . . . ?
 C21C C14C C15C N11C 178.3(7) . . . . ?
 C21C C14C C15C C17C -0.8(13) . . . . ?
 C21C C22C C23C C24C 0.2(12) . . . . ?
 C22A C21A C26A C25A 4.0(10) . . . . ?
 C22A C23A C24A C25A 2.6(11) . . . . ?
 C22A C23A C24A C27A -177.1(7) . . . . ?
 C22B C21B C26B C25B -3.8(11) . . . . ?
 C22B C23B C24B C25B -1.2(9) . . . . ?
 C22B C23B C24B C27B 178.8(6) . . . . ?
 C22C C21C C26C C25C 0.6(16) . . . . ?
 C22C C23C C24C C25C -0.5(11) . . . . ?
 C22C C23C C24C C27C -176.2(7) . . . . ?
 C23A C24A C25A C26A -1.4(11) . . . . ?
 C23A C24A C27A O28A -17.2(10) . . . . ?
 C23A C24A C27A O29A 168.1(6) . . . . ?
 C23B C24B C25B C26B -1.6(10) . . . . ?
 C23B C24B C27B O28B -171.0(6) . . . . ?
 C23B C24B C27B O29B 12.1(10) . . . . ?
 C23C C24C C25C C26C 0.9(14) . . . . ?
 C23C C24C C27C O28C 13.4(9) . . . . ?
 C23C C24C C27C O29C -164.5(6) . . . . ?
 C24A C25A C26A C21A -1.9(11) . . . . ?
 C24A C27A O29A Mn1 167.7(5) . . . . ?
 C24A C27A O29A Mn3 -51.8(9) . . . . ?
 C24B C25B C26B C21B 4.2(10) . . . . ?
 C24B C27B O28B Mn2 -172.3(5) . . . 1_655 ?
 C24B C27B O28B Mn3 65.9(8) . . . 1_655 ?
 C24B C27B O29B Mn2 172.6(6) . . . 1_655 ?
 C24C C25C C26C C21C -0.9(17) . . . . ?
 C24C C27C O28C Mn2 176.9(4) . . . . ?
 C24C C27C O29C Mn3 -169.1(5) . . . . ?
 C25A C24A C27A O28A 163.2(6) . . . . ?
 C25A C24A C27A O29A -11.5(10) . . . . ?
 C25B C24B C27B O28B 9.0(9) . . . . ?
 C25B C24B C27B O29B -167.9(6) . . . . ?
 C25C C24C C27C O28C -162.2(7) . . . . ?
 C25C C24C C27C O29C 19.9(10) . . . . ?
 C26A C21A C22A C23A -2.8(10) . . . . ?
 C26B C21B C22B C23B 0.9(11) . . . . ?
 C26C C21C C22C C23C -0.2(13) . . . . ?
 C27A C24A C25A C26A 178.3(7) . . . . ?
 C27B C24B C25B C26B 178.3(6) . . . . ?
 C27C C24C C25C C26C 176.6(9) . . . . ?
 O28A C27A O29A Mn1 -7.0(7) . . . . ?
 O28A C27A O29A Mn3 133.5(5) . . . . ?
 O28B C27B O29B Mn2 -4.3(6) . . . 1_655 ?
 O28C C27C O29C Mn3 13.2(11) . . . . ?
 O29B C27B O28B Mn2 4.7(6) . . . 1_655 ?
 O29B C27B O28B Mn3 -117.2(6) . . . 1_655 ?
 O29C C27C O28C Mn2 -5.4(10) . . . . ?
 N31A C1A N11A N12A -68.1(7) . . . . ?
 N31A C1A N11A C15A 112.1(7) . . . . ?
 N31A N32A C33A C34A -3.0(7) . . . . ?
 N31A N32A C33A C36A -177.7(6) . . . . ?
 N31B C1B N11B N12B 67.2(6) . . . . ?
 N31B C1B N11B C15B -99.9(7) . . . . ?
 N31B N32B C33B C34B -0.2(7) . . . . ?
 N31B N32B C33B C36B -176.6(6) . . . . ?
 N31C C1C N11C N12C -54.5(8) . . . . ?
 N31C C1C N11C C15C 114.6(8) . . . . ?
 N31C N32C C33C C34C -1.2(9) . . . . ?
 N31C N32C C33C C36C -179.0(9) . . . . ?
 N32A N31A C35A C34A 0.2(8) . . . . ?
 N32A N31A C35A C37A -178.8(8) . . . . ?
 N32A C33A C34A C35A 3.2(8) . . . . ?
 N32A C33A C34A C41A -176.1(6) . . . . ?
 N32B N31B C35B C34B 0.1(7) . . . . ?
 N32B N31B C35B C37B -178.6(7) . . . . ?
 N32B C33B C34B C35B 0.3(8) . . . . ?
 N32B C33B C34B C41B -178.0(6) . . . . ?
 N32C N31C C35C C34C 2.4(8) . . . . ?
 N32C N31C C35C C37C -177.6(6) . . . . ?
 N32C C33C C34C C35C 2.7(10) . . . . ?
 N32C C33C C34C C41C -178.5(8) . . . . ?
 C33A C34A C35A N31A -2.0(8) . . . . ?
 C33A C34A C35A C37A 176.9(9) . . . . ?
 C33A C34A C41A C42A -37.7(12) . . . . ?
 C33A C34A C41A C46A 141.0(8) . . . . ?
 C33B C34B C35B N31B -0.2(7) . . . . ?
 C33B C34B C35B C37B 178.3(8) . . . . ?
 C33B C34B C41B C42B -43.4(11) . . . . ?
 C33B C34B C41B C46B 134.7(8) . . . . ?
 C33C C34C C35C N31C -3.0(9) . . . . ?
 C33C C34C C35C C37C 176.9(8) . . . . ?
 C33C C34C C41C C42C 57.3(13) . . . . ?
 C33C C34C C41C C46C -125.6(10) . . . . ?
 C34A C41A C42A C43A 177.6(8) . . . . ?
 C34A C41A C46A C45A 177.6(8) . . . . ?
 C34B C41B C42B C43B 178.8(6) . . . . ?
 C34B C41B C46B C45B 179.0(7) . . . . ?
 C34C C41C C42C C43C 176.6(8) . . . . ?
 C34C C41C C46C C45C 179.9(8) . . . . ?
 C35A N31A N32A Mn1 177.7(4) . . . 1_655 ?
 C35A N31A N32A C33A 1.8(7) . . . . ?
 C35A C34A C41A C42A 143.2(9) . . . . ?
 C35A C34A C41A C46A -38.2(12) . . . . ?
 C35B N31B N32B Mn2 -163.4(4) . . . . ?
 C35B N31B N32B C33B 0.1(7) . . . . ?
 C35B C34B C41B C42B 138.7(7) . . . . ?
 C35B C34B C41B C46B -43.2(10) . . . . ?
 C35C N31C N32C Rh4 159.9(5) . . . . ?
 C35C N31C N32C C33C -0.8(8) . . . . ?
 C35C C34C C41C C42C -124.1(10) . . . . ?
 C35C C34C C41C C46C 53.0(11) . . . . ?
 C36A C33A C34A C35A 177.1(7) . . . . ?
 C36A C33A C34A C41A -2.2(12) . . . . ?
 C36B C33B C34B C35B 176.2(7) . . . . ?
 C36B C33B C34B C41B -2.0(12) . . . . ?
 C36C C33C C34C C35C -179.8(10) . . . . ?
 C36C C33C C34C C41C -1.0(17) . . . . ?
 C41A C34A C35A N31A 177.3(7) . . . . ?
 C41A C34A C35A C37A -3.9(14) . . . . ?
 C41A C42A C43A C44A 2.5(15) . . . . ?
 C41B C34B C35B N31B 178.1(6) . . . . ?
 C41B C34B C35B C37B -3.3(12) . . . . ?
 C41B C42B C43B C44B 1.8(11) . . . . ?
 C41C C34C C35C N31C 178.1(7) . . . . ?
 C41C C34C C35C C37C -1.9(13) . . . . ?
 C41C C42C C43C C44C 5.1(14) . . . . ?
 C42A C41A C46A C45A -3.7(13) . . . . ?
 C42A C43A C44A C45A 0.9(14) . . . . ?
 C42A C43A C44A C47A 178.4(8) . . . . ?
 C42B C41B C46B C45B -2.8(11) . . . . ?
 C42B C43B C44B C45B -1.8(11) . . . . ?
 C42B C43B C44B C47B 176.8(6) . . . . ?
 C42C C41C C46C C45C -3.0(12) . . . . ?
 C42C C43C C44C C45C -6.0(12) . . . . ?
 C42C C43C C44C C47C 174.2(8) . . . . ?
 C43A C44A C45A C46A -5.6(13) . . . . ?
 C43A C44A C47A O48A -143.1(9) . . . . ?
 C43A C44A C47A O49A 34.6(11) . . . . ?
 C43B C44B C45B C46B -0.4(11) . . . . ?
 C43B C44B C47B O48B 33.9(9) . . . . ?
 C43B C44B C47B O49B -151.3(6) . . . . ?
 C43C C44C C45C C46C 2.4(12) . . . . ?
 C43C C44C C47C O48C -176.5(7) . . . . ?
 C43C C44C C47C O49C 3.8(10) . . . . ?
 C44A C45A C46A C41A 6.9(13) . . . . ?
 C44A C47A O48A Mn2 156.7(5) . . . 3_765 ?
 C44A C47A O49A Mn3 164.0(6) . . . 3_765 ?
 C44B C45B C46B C41B 2.8(12) . . . . ?
 C44B C47B O48B Mn3 -141.5(7) . . . 3_666 ?
 C44B C47B O49B Mn1 171.7(4) . . . 3_666 ?
 C44C C45C C46C C41C 1.9(13) . . . . ?
 C44C C47C O48C Mn3 152.7(5) . . . 2_645 ?
 C44C C47C O49C Mn1 -179.6(4) . . . 2_645 ?
 C45A C44A C47A O48A 34.5(10) . . . . ?
 C45A C44A C47A O49A -147.9(8) . . . . ?
 C45B C44B C47B O48B -147.4(7) . . . . ?
 C45B C44B C47B O49B 27.4(10) . . . . ?
 C45C C44C C47C O48C 3.7(10) . . . . ?
 C45C C44C C47C O49C -176.0(7) . . . . ?
 C46A C41A C42A C43A -1.1(13) . . . . ?
 C46B C41B C42B C43B 0.6(11) . . . . ?
 C46C C41C C42C C43C -0.6(14) . . . . ?
 C47A C44A C45A C46A 176.7(8) . . . . ?
 C47B C44B C45B C46B -179.0(7) . . . . ?
 C47C C44C C45C C46C -177.7(7) . . . . ?
 O48A C47A O49A Mn3 -18.5(14) . . . 3_765 ?
 O48B C47B O49B Mn1 -13.9(8) . . . 3_666 ?
 O48C C47C O49C Mn1 0.7(9) . . . 2_645 ?
 O49A C47A O48A Mn2 -20.8(12) . . . 3_765 ?
 O49B C47B O48B Mn3 44.0(12) . . . 3_666 ?
 O49C C47C O48C Mn3 -27.6(11) . . . 2_645 ?
 C60 C61 C62 C63 -74.3(15) . . . . ?
 C60 C61 C62 C66 29.3(15) . . . . ?
 C60 C65 C66 C62 53.5(13) . . . . ?
 C61 C60 C65 C64 72.6(14) . . . . ?
 C61 C60 C65 C66 -34.4(14) . . . . ?
 C61 C62 C63 Rh4 -1.2(13) . . . . ?
 C61 C62 C63 C64 67.9(14) . . . . ?
 C61 C62 C66 C65 -46.6(13) . . . . ?
 C62 C63 C64 Rh4 -91.7(9) . . . . ?
 C62 C63 C64 C65 -0.1(12) . . . . ?
 C63 C62 C66 C65 52.6(13) . . . . ?
 C63 C64 C65 C60 -77.2(13) . . . . ?
 C63 C64 C65 C66 32.2(12) . . . . ?
 C64 C65 C66 C62 -53.6(13) . . . . ?
 C65 C60 C61 Rh4 -92.5(8) . . . . ?
 C65 C60 C61 C62 3.8(14) . . . . ?
 C66 C62 C63 Rh4 -103.3(11) . . . . ?
 C66 C62 C63 C64 -34.3(15) . . . . ?


_olex2_submission_original_sample_id  MnMOF-1[Rh(NBD)]Cl(MeOH)
_olex2_submission_special_instructions  'No special instructions were received'


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.003 -0.012      3794      1188 ' '
_platon_squeeze_details                           
;
The structure contains solvent accessible voids containing
disordered solvent, in this case methanol. To account for the 
removed electron density, 16.5 methanol molecules (18e) per 
formula unit were added to the formula. 
;


# start Validation Reply Form
_vrf_PLAT058_test_sqd
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this.
;
_vrf_PLAT059_test_sqd
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this.
;
_vrf_PLAT934_test_sqd
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         11 Check 
RESPONSE: These arise from a small number of detector overflows.
;
# end Validation Reply Form