data_MnMOF-1[Rh(CH2CH2)2](BF4)(pentane)
_audit_creation_date               2020-02-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_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. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.5(C158 H148 Mn6 N24 O24 Rh2), B F4'
_chemical_formula_sum              'C106.50 H140 B F4 Mn3 N12 O12 Rh'
_chemical_formula_weight           2134.84
_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'
 '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'
 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 '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             11
_space_group_name_H-M_alt          'P 1 21/m 1'
_space_group_name_Hall             '-P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x, -y-1/2, z'

_cell_length_a                     12.239(2)
_cell_length_b                     34.061(7)
_cell_length_c                     12.913(3)
_cell_angle_alpha                  90
_cell_angle_beta                   99.45(3)
_cell_angle_gamma                  90
_cell_volume                       5310.1(19)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      52134
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        28.185
_cell_measurement_theta_min        1.196
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.572
_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              'pale yellow'
_exptl_crystal_density_diffrn      1.335
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               2240
_exptl_crystal_size_max            0.40
_exptl_crystal_size_mid            0.20
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0616
_diffrn_reflns_av_unetI/netI       0.0495
_diffrn_reflns_Laue_measured_fraction_full  0.955
_diffrn_reflns_Laue_measured_fraction_max  0.773
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         42
_diffrn_reflns_limit_k_min         -42
_diffrn_reflns_limit_l_max         15
_diffrn_reflns_limit_l_min         -16
_diffrn_reflns_number              52134
_diffrn_reflns_point_group_measured_fraction_full  0.955
_diffrn_reflns_point_group_measured_fraction_max  0.773
_diffrn_reflns_theta_full          25.000
_diffrn_reflns_theta_max           28.185
_diffrn_reflns_theta_min           1.196
_diffrn_ambient_temperature        100
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.955
_diffrn_measured_fraction_theta_max  0.773
_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_measurement_method        'Phi Scan'
_diffrn_radiation_wavelength       0.71073
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5896
_reflns_number_total               10266
_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 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max           1.167
_refine_diff_density_min           -0.906
_refine_diff_density_rms           0.090
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.120
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       526
_refine_ls_number_reflns           10266
_refine_ls_number_restraints       5
_refine_ls_R_factor_all            0.1282
_refine_ls_R_factor_gt             0.0975
_refine_ls_restrained_S_all        1.121
_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            0.3079
_refine_ls_wR_factor_ref           0.3240
_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
 B85-F86
 1.35 with sigma of 0.02
 F87-B85
 -1.35 with sigma of 0.02
 F86B-B85B
 1.35 with sigma of 0.02
 F88-B85B
 1.35 with sigma of 0.02
 F87-B85B
 -1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(B85) = Uanis(B85B)
4. Others
 Sof(F86B)=Sof(B85B)=0.5*(1-FVAR(2))
 Sof(B85)=Sof(F86)=0.5*FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C51(H51A,H51B), C81(H81A,H81B), C82(H82A,H82B)
5.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C25(H25), C26(H26), C42(H42), C43(H43), C45(H45),
 C46(H46), C72(H72), C73(H73), C75(H75), C76(H76)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       direct
_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 0.20982(6) 0.43434(2) 0.10444(6) 0.0619(3) Uani 1 1 d . . . . .
 C1 C 0.3068(5) 0.35836(17) 0.2487(4) 0.0672(13) Uani 1 1 d . . . . .
 H1A H 0.3325 0.3345 0.2893 0.081 Uiso 1 1 calc R . . . .
 H1B H 0.2425 0.3509 0.1953 0.081 Uiso 1 1 calc R . . . .
 Mn2 Mn 0.0000 0.5000 0.0000 0.0667(4) Uani 1 2 d S T P . .
 Rh3 Rh 0.74396(10) 0.7500 0.21960(11) 0.1311(5) Uani 1 2 d S T P . .
 N11 N 0.2720(4) 0.38747(14) 0.3190(3) 0.0672(11) Uani 1 1 d . . . . .
 N12 N 0.2138(4) 0.41900(15) 0.2768(3) 0.0699(12) Uani 1 1 d . . . . .
 C13 C 0.1859(5) 0.43849(18) 0.3575(4) 0.0709(14) Uani 1 1 d . . . . .
 C14 C 0.2233(5) 0.41881(19) 0.4517(5) 0.0746(15) Uani 1 1 d . . . . .
 C15 C 0.2797(5) 0.3863(2) 0.4221(4) 0.0766(16) Uani 1 1 d . . . . .
 C16 C 0.1196(6) 0.4754(2) 0.3413(5) 0.092(2) Uani 1 1 d . . . . .
 H16A H 0.1697 0.4980 0.3461 0.138 Uiso 1 1 calc GR . . . .
 H16B H 0.0724 0.4775 0.3955 0.138 Uiso 1 1 calc GR . . . .
 H16C H 0.0732 0.4749 0.2719 0.138 Uiso 1 1 calc GR . . . .
 C17 C 0.3472(8) 0.3562(3) 0.4910(6) 0.121(3) Uani 1 1 d . . . . .
 H17A H 0.3191 0.3299 0.4711 0.182 Uiso 1 1 calc GR . . . .
 H17B H 0.3413 0.3612 0.5646 0.182 Uiso 1 1 calc GR . . . .
 H17C H 0.4250 0.3580 0.4819 0.182 Uiso 1 1 calc GR . . . .
 C21 C 0.2029(5) 0.42774(19) 0.5573(4) 0.0692(15) Uani 1 1 d . . . . .
 C22 C 0.2050(7) 0.4655(3) 0.5942(6) 0.102(2) Uani 1 1 d . . . . .
 H22 H 0.2196 0.4867 0.5506 0.122 Uiso 1 1 calc R . . . .
 C23 C 0.1854(6) 0.4728(2) 0.6966(5) 0.0842(18) Uani 1 1 d . . . . .
 H23 H 0.1832 0.4991 0.7203 0.101 Uiso 1 1 calc R . . . .
 C24 C 0.1697(5) 0.44322(18) 0.7622(4) 0.0687(14) Uani 1 1 d . . . . .
 C25 C 0.1700(7) 0.4054(3) 0.7260(6) 0.101(2) Uani 1 1 d . . . . .
 H25 H 0.1607 0.3842 0.7716 0.121 Uiso 1 1 calc R . . . .
 C26 C 0.1836(8) 0.3977(2) 0.6237(6) 0.106(2) Uani 1 1 d . . . . .
 H26 H 0.1796 0.3715 0.5988 0.128 Uiso 1 1 calc R . . . .
 C27 C 0.1564(5) 0.45084(19) 0.8726(5) 0.0722(14) Uani 1 1 d . . . . .
 O28 O 0.1028(4) 0.47968(14) 0.8912(3) 0.0918(13) Uani 1 1 d . . . . .
 O29 O 0.2014(4) 0.42709(14) 0.9415(3) 0.0807(11) Uani 1 1 d . . . . .
 N31 N 0.3928(4) 0.37243(14) 0.1975(3) 0.0651(11) Uani 1 1 d . . . . .
 N32 N 0.3699(4) 0.40294(14) 0.1303(3) 0.0677(11) Uani 1 1 d . . . . .
 C33 C 0.4635(5) 0.4130(2) 0.1016(5) 0.0755(16) Uani 1 1 d . . . . .
 C34 C 0.5529(5) 0.38894(19) 0.1523(5) 0.0737(15) Uani 1 1 d . . . . .
 C35 C 0.5018(5) 0.36337(18) 0.2104(5) 0.0733(15) Uani 1 1 d . . . . .
 C36 C 0.4697(6) 0.4468(2) 0.0280(6) 0.093(2) Uani 1 1 d . . . . .
 H36A H 0.4046 0.4465 -0.0274 0.140 Uiso 1 1 calc GR . . . .
 H36B H 0.5369 0.4445 -0.0035 0.140 Uiso 1 1 calc GR . . . .
 H36C H 0.4716 0.4716 0.0670 0.140 Uiso 1 1 calc GR . . . .
 C37 C 0.5526(6) 0.3310(2) 0.2843(6) 0.0905(19) Uani 1 1 d . . . . .
 H37A H 0.5487 0.3385 0.3569 0.136 Uiso 1 1 calc GR . . . .
 H37B H 0.6301 0.3272 0.2764 0.136 Uiso 1 1 calc GR . . . .
 H37C H 0.5116 0.3065 0.2672 0.136 Uiso 1 1 calc GR . . . .
 C41 C 0.6689(5) 0.3918(2) 0.1405(5) 0.0793(16) Uani 1 1 d . . . . .
 C42 C 0.7310(5) 0.3602(2) 0.1178(6) 0.0860(17) Uani 1 1 d . . . . .
 H42 H 0.6995 0.3346 0.1127 0.103 Uiso 1 1 calc R . . . .
 C43 C 0.8417(5) 0.3658(2) 0.1020(5) 0.0799(16) Uani 1 1 d . . . . .
 H43 H 0.8838 0.3441 0.0841 0.096 Uiso 1 1 calc R . . . .
 C44 C 0.8876(5) 0.4019(2) 0.1123(5) 0.0747(15) Uani 1 1 d . . . . .
 C45 C 0.8256(5) 0.4340(2) 0.1393(5) 0.0798(16) Uani 1 1 d . . . . .
 H45 H 0.8580 0.4594 0.1474 0.096 Uiso 1 1 calc R . . . .
 C46 C 0.7190(5) 0.4284(2) 0.1536(5) 0.0794(17) Uani 1 1 d . . . . .
 H46 H 0.6780 0.4501 0.1731 0.095 Uiso 1 1 calc R . . . .
 C47 C 1.0037(5) 0.4091(2) 0.0958(4) 0.0724(15) Uani 1 1 d . . . . .
 O48 O 1.0344(3) 0.44504(13) 0.0929(3) 0.0689(10) Uani 1 1 d . . . . .
 O49 O 1.0687(3) 0.38171(13) 0.0921(3) 0.0772(10) Uani 1 1 d . . . . .
 C51 C 0.5857(11) 0.7500 0.3779(10) 0.114(4) Uani 1 2 d S T P . .
 H51A H 0.5407 0.7500 0.4350 0.137 Uiso 1 2 calc RS T P . .
 H51B H 0.6648 0.7500 0.4103 0.137 Uiso 1 2 calc RS T P . .
 N61 N 0.5613(6) 0.71488(17) 0.3141(6) 0.0994(19) Uani 1 1 d . . . . .
 N62 N 0.6236(7) 0.70759(18) 0.2392(7) 0.112(2) Uani 1 1 d . . . . .
 C63 C 0.5817(8) 0.6749(2) 0.1857(8) 0.117(3) Uani 1 1 d . . . . .
 C64 C 0.4930(8) 0.6614(2) 0.2409(6) 0.100(2) Uani 1 1 d . . . . .
 C65 C 0.4849(7) 0.6884(2) 0.3170(6) 0.099(2) Uani 1 1 d . . . . .
 C66 C 0.6187(8) 0.6580(2) 0.0981(8) 0.121(3) Uani 1 1 d . . . . .
 H66A H 0.6598 0.6776 0.0644 0.181 Uiso 1 1 calc GR . . . .
 H66B H 0.5549 0.6489 0.0479 0.181 Uiso 1 1 calc GR . . . .
 H66C H 0.6673 0.6357 0.1210 0.181 Uiso 1 1 calc GR . . . .
 C67 C 0.4052(7) 0.6891(2) 0.3931(6) 0.103(2) Uani 1 1 d . . . . .
 H67A H 0.4411 0.7009 0.4592 0.155 Uiso 1 1 calc GR . . . .
 H67B H 0.3822 0.6623 0.4061 0.155 Uiso 1 1 calc GR . . . .
 H67C H 0.3401 0.7047 0.3638 0.155 Uiso 1 1 calc GR . . . .
 C71 C 0.4276(6) 0.6251(2) 0.2155(5) 0.092(2) Uani 1 1 d . . . . .
 C72 C 0.3154(8) 0.6278(2) 0.1800(7) 0.117(3) Uani 1 1 d . . . . .
 H72 H 0.2819 0.6530 0.1732 0.141 Uiso 1 1 calc R . . . .
 C73 C 0.2495(7) 0.5948(2) 0.1536(6) 0.104(2) Uani 1 1 d . . . . .
 H73 H 0.1722 0.5972 0.1296 0.125 Uiso 1 1 calc R . . . .
 C74 C 0.3006(6) 0.55803(19) 0.1636(5) 0.0796(17) Uani 1 1 d . . . . .
 C75 C 0.4129(7) 0.5559(2) 0.2013(6) 0.092(2) Uani 1 1 d . . . . .
 H75 H 0.4468 0.5308 0.2089 0.110 Uiso 1 1 calc R . . . .
 C76 C 0.4770(7) 0.5879(2) 0.2280(6) 0.098(2) Uani 1 1 d . . . . .
 H76 H 0.5537 0.5852 0.2547 0.117 Uiso 1 1 calc R . . . .
 C77 C 0.2313(6) 0.52250(18) 0.1302(4) 0.0745(15) Uani 1 1 d . . . . .
 O78 O 0.2796(4) 0.48978(12) 0.1389(3) 0.0759(10) Uani 1 1 d . . . . .
 O79 O 0.1319(4) 0.52799(13) 0.0963(3) 0.0852(12) Uani 1 1 d . . . . .
 C81 C 0.854(2) 0.7924(8) 0.309(2) 0.312(15) Uani 1 1 d . . . . .
 H81A H 0.8196 0.8156 0.3372 0.374 Uiso 1 1 calc R . . . .
 H81B H 0.9190 0.7819 0.3574 0.374 Uiso 1 1 calc R . . . .
 C82 C 0.8601(9) 0.7923(3) 0.1992(16) 0.175(7) Uani 1 1 d . . . . .
 H82A H 0.9301 0.7826 0.1796 0.210 Uiso 1 1 calc R . . . .
 H82B H 0.8312 0.8160 0.1594 0.210 Uiso 1 1 calc R . . . .
 B85 B 0.6187(17) 0.7500 0.6490(11) 0.111(7) Uani 0.777(14) 2 d DS T P A 1
 F86 F 0.5135(17) 0.7500 0.6012(12) 0.236(9) Uani 0.777(14) 2 d DS T P A 1
 F87 F 0.6666(13) 0.7193(2) 0.6132(8) 0.271(6) Uani 1 1 d D . . . .
 F88 F 0.618(2) 0.7500 0.7482(11) 0.340(11) Uani 1 2 d DS T P . .
 F86B F 0.7798(12) 0.7500 0.7414(12) 0.048(6) Uiso 0.223(14) 2 d DS T P A 2
 B85B B 0.683(2) 0.7500 0.6739(17) 0.111(7) Uani 0.223(14) 2 d DS T 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 N12 2.279(4) . ?
 Mn1 O29 2.105(4) 1_554 ?
 Mn1 N32 2.209(5) . ?
 Mn1 O48 2.158(4) 1_455 ?
 Mn1 O49 2.476(4) 1_455 ?
 Mn1 O78 2.090(4) . ?
 C1 H1A 0.9900 . ?
 C1 H1B 0.9900 . ?
 C1 N11 1.454(7) . ?
 C1 N31 1.415(7) . ?
 Mn2 O28 2.149(4) 1_554 ?
 Mn2 O28 2.149(4) 3_566 ?
 Mn2 O48 2.226(4) 3_665 ?
 Mn2 O48 2.226(4) 1_455 ?
 Mn2 O79 2.099(4) 3_565 ?
 Mn2 O79 2.098(4) . ?
 Rh3 N62 2.108(7) . ?
 Rh3 N62 2.108(7) 4_575 ?
 Rh3 C81 2.18(2) 4_575 ?
 Rh3 C81 2.18(2) . ?
 Rh3 C82 2.072(10) 4_575 ?
 Rh3 C82 2.072(10) . ?
 N11 N12 1.353(6) . ?
 N11 C15 1.320(7) . ?
 N12 C13 1.326(7) . ?
 C13 C14 1.399(8) . ?
 C13 C16 1.492(9) . ?
 C14 C15 1.390(9) . ?
 C14 C21 1.459(8) . ?
 C15 C17 1.512(9) . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C21 C22 1.371(10) . ?
 C21 C26 1.379(10) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.404(10) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.350(9) . ?
 C24 C25 1.372(10) . ?
 C24 C27 1.484(8) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.383(10) . ?
 C26 H26 0.9500 . ?
 C27 O28 1.226(7) . ?
 C27 O29 1.260(7) . ?
 O28 Mn2 2.149(4) 1_556 ?
 O29 Mn1 2.105(4) 1_556 ?
 N31 N32 1.354(6) . ?
 N31 C35 1.352(7) . ?
 N32 C33 1.307(7) . ?
 C33 C34 1.437(9) . ?
 C33 C36 1.502(9) . ?
 C34 C35 1.367(9) . ?
 C34 C41 1.456(9) . ?
 C35 C37 1.521(9) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C41 C42 1.379(9) . ?
 C41 C46 1.386(9) . ?
 C42 H42 0.9500 . ?
 C42 C43 1.416(9) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.351(9) . ?
 C44 C45 1.405(9) . ?
 C44 C47 1.491(9) . ?
 C45 H45 0.9500 . ?
 C45 C46 1.361(9) . ?
 C46 H46 0.9500 . ?
 C47 O48 1.283(7) . ?
 C47 O49 1.233(7) . ?
 O48 Mn1 2.158(4) 1_655 ?
 O48 Mn2 2.226(4) 1_655 ?
 O49 Mn1 2.476(4) 1_655 ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C51 N61 1.456(10) . ?
 C51 N61 1.456(10) 4_575 ?
 N61 N62 1.349(10) . ?
 N61 C65 1.305(10) . ?
 N62 C63 1.367(10) . ?
 C63 C64 1.467(13) . ?
 C63 C66 1.408(13) . ?
 C64 C65 1.362(11) . ?
 C64 C71 1.479(10) . ?
 C65 C67 1.494(12) . ?
 C66 H66A 0.9800 . ?
 C66 H66B 0.9800 . ?
 C66 H66C 0.9800 . ?
 C67 H67A 0.9800 . ?
 C67 H67B 0.9800 . ?
 C67 H67C 0.9800 . ?
 C71 C72 1.377(11) . ?
 C71 C76 1.402(10) . ?
 C72 H72 0.9500 . ?
 C72 C73 1.393(11) . ?
 C73 H73 0.9500 . ?
 C73 C74 1.396(10) . ?
 C74 C75 1.384(10) . ?
 C74 C77 1.500(9) . ?
 C75 H75 0.9500 . ?
 C75 C76 1.352(10) . ?
 C76 H76 0.9500 . ?
 C77 O78 1.258(7) . ?
 C77 O79 1.237(8) . ?
 C81 H81A 0.9900 . ?
 C81 H81B 0.9900 . ?
 C81 C82 1.44(3) . ?
 C82 H82A 0.9900 . ?
 C82 H82B 0.9900 . ?
 B85 F86 1.334(17) . ?
 B85 F87 1.321(13) 4_575 ?
 B85 F87 1.321(13) . ?
 B85 F88 1.28(2) . ?
 F87 B85B 1.304(14) . ?
 F88 B85B 1.344(19) . ?
 F86B B85B 1.348(19) . ?
 B85B F87 1.304(14) 4_575 ?

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
 N12 Mn1 O49 78.46(16) . 1_455 ?
 O29 Mn1 N12 159.96(19) 1_554 . ?
 O29 Mn1 N32 89.51(16) 1_554 . ?
 O29 Mn1 O48 93.76(15) 1_554 1_455 ?
 O29 Mn1 O49 86.07(16) 1_554 1_455 ?
 N32 Mn1 N12 82.24(17) . . ?
 N32 Mn1 O49 104.56(16) . 1_455 ?
 O48 Mn1 N12 88.16(16) 1_455 . ?
 O48 Mn1 N32 160.00(17) 1_455 . ?
 O48 Mn1 O49 56.11(15) 1_455 1_455 ?
 O78 Mn1 N12 93.25(17) . . ?
 O78 Mn1 O29 105.66(18) . 1_554 ?
 O78 Mn1 N32 94.81(18) . . ?
 O78 Mn1 O48 103.24(17) . 1_455 ?
 O78 Mn1 O49 157.53(16) . 1_455 ?
 H1A C1 H1B 107.9 . . ?
 N11 C1 H1A 109.2 . . ?
 N11 C1 H1B 109.2 . . ?
 N31 C1 H1A 109.2 . . ?
 N31 C1 H1B 109.2 . . ?
 N31 C1 N11 112.1(5) . . ?
 O28 Mn2 O28 180.0(2) 1_554 3_566 ?
 O28 Mn2 O48 89.87(15) 3_566 1_455 ?
 O28 Mn2 O48 90.13(15) 1_554 1_455 ?
 O28 Mn2 O48 90.13(15) 3_566 3_665 ?
 O28 Mn2 O48 89.87(15) 1_554 3_665 ?
 O48 Mn2 O48 180.00(12) 1_455 3_665 ?
 O79 Mn2 O28 93.30(19) 3_565 3_566 ?
 O79 Mn2 O28 86.70(19) 3_565 1_554 ?
 O79 Mn2 O28 93.30(19) . 1_554 ?
 O79 Mn2 O28 86.70(19) . 3_566 ?
 O79 Mn2 O48 89.80(16) . 3_665 ?
 O79 Mn2 O48 90.20(16) . 1_455 ?
 O79 Mn2 O48 89.80(16) 3_565 1_455 ?
 O79 Mn2 O48 90.20(16) 3_565 3_665 ?
 O79 Mn2 O79 180.0 . 3_565 ?
 N62 Rh3 N62 86.5(4) . 4_575 ?
 N62 Rh3 C81 140.8(8) . . ?
 N62 Rh3 C81 82.3(7) 4_575 . ?
 N62 Rh3 C81 82.3(7) . 4_575 ?
 N62 Rh3 C81 140.8(8) 4_575 4_575 ?
 C81 Rh3 C81 83.2(16) . 4_575 ?
 C82 Rh3 N62 179.0(4) 4_575 4_575 ?
 C82 Rh3 N62 92.6(4) 4_575 . ?
 C82 Rh3 N62 92.6(4) . 4_575 ?
 C82 Rh3 N62 179.0(4) . . ?
 C82 Rh3 C81 98.7(7) . 4_575 ?
 C82 Rh3 C81 98.7(7) 4_575 . ?
 C82 Rh3 C81 39.4(8) . . ?
 C82 Rh3 C81 39.4(8) 4_575 4_575 ?
 C82 Rh3 C82 88.2(6) . 4_575 ?
 N12 N11 C1 118.6(4) . . ?
 C15 N11 C1 129.1(5) . . ?
 C15 N11 N12 112.0(5) . . ?
 N11 N12 Mn1 120.0(3) . . ?
 C13 N12 Mn1 133.2(4) . . ?
 C13 N12 N11 105.6(4) . . ?
 N12 C13 C14 110.7(5) . . ?
 N12 C13 C16 121.1(5) . . ?
 C14 C13 C16 128.2(5) . . ?
 C13 C14 C21 129.2(5) . . ?
 C15 C14 C13 104.4(5) . . ?
 C15 C14 C21 126.3(5) . . ?
 N11 C15 C14 107.3(5) . . ?
 N11 C15 C17 123.7(6) . . ?
 C14 C15 C17 128.8(6) . . ?
 C13 C16 H16A 109.5 . . ?
 C13 C16 H16B 109.5 . . ?
 C13 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C15 C17 H17A 109.5 . . ?
 C15 C17 H17B 109.5 . . ?
 C15 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C22 C21 C14 121.6(6) . . ?
 C22 C21 C26 118.4(6) . . ?
 C26 C21 C14 120.0(6) . . ?
 C21 C22 H22 120.2 . . ?
 C21 C22 C23 119.7(7) . . ?
 C23 C22 H22 120.2 . . ?
 C22 C23 H23 119.2 . . ?
 C24 C23 C22 121.6(7) . . ?
 C24 C23 H23 119.2 . . ?
 C23 C24 C25 118.6(6) . . ?
 C23 C24 C27 121.5(6) . . ?
 C25 C24 C27 119.9(6) . . ?
 C24 C25 H25 119.7 . . ?
 C24 C25 C26 120.7(7) . . ?
 C26 C25 H25 119.7 . . ?
 C21 C26 C25 121.0(7) . . ?
 C21 C26 H26 119.5 . . ?
 C25 C26 H26 119.5 . . ?
 O28 C27 C24 118.3(5) . . ?
 O28 C27 O29 124.2(5) . . ?
 O29 C27 C24 117.5(5) . . ?
 C27 O28 Mn2 140.8(4) . 1_556 ?
 C27 O29 Mn1 125.1(4) . 1_556 ?
 N32 N31 C1 117.9(4) . . ?
 C35 N31 C1 131.3(5) . . ?
 C35 N31 N32 110.5(4) . . ?
 N31 N32 Mn1 123.6(3) . . ?
 C33 N32 Mn1 128.8(4) . . ?
 C33 N32 N31 106.6(4) . . ?
 N32 C33 C34 110.9(5) . . ?
 N32 C33 C36 121.3(5) . . ?
 C34 C33 C36 127.7(5) . . ?
 C33 C34 C41 126.6(6) . . ?
 C35 C34 C33 103.4(5) . . ?
 C35 C34 C41 130.0(6) . . ?
 N31 C35 C34 108.6(5) . . ?
 N31 C35 C37 122.4(6) . . ?
 C34 C35 C37 128.9(6) . . ?
 C33 C36 H36A 109.5 . . ?
 C33 C36 H36B 109.5 . . ?
 C33 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C35 C37 H37A 109.5 . . ?
 C35 C37 H37B 109.5 . . ?
 C35 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C42 C41 C34 123.4(6) . . ?
 C42 C41 C46 118.7(6) . . ?
 C46 C41 C34 117.9(6) . . ?
 C41 C42 H42 120.0 . . ?
 C41 C42 C43 119.9(7) . . ?
 C43 C42 H42 120.0 . . ?
 C42 C43 H43 120.0 . . ?
 C44 C43 C42 120.1(6) . . ?
 C44 C43 H43 120.0 . . ?
 C43 C44 C45 120.0(6) . . ?
 C43 C44 C47 121.7(6) . . ?
 C45 C44 C47 118.3(6) . . ?
 C44 C45 H45 120.2 . . ?
 C46 C45 C44 119.5(6) . . ?
 C46 C45 H45 120.2 . . ?
 C41 C46 H46 119.2 . . ?
 C45 C46 C41 121.6(6) . . ?
 C45 C46 H46 119.2 . . ?
 O48 C47 C44 116.8(5) . . ?
 O49 C47 C44 121.2(6) . . ?
 O49 C47 O48 121.8(6) . . ?
 Mn1 O48 Mn2 106.11(16) 1_655 1_655 ?
 C47 O48 Mn1 97.5(3) . 1_655 ?
 C47 O48 Mn2 142.0(3) . 1_655 ?
 C47 O49 Mn1 84.1(4) . 1_655 ?
 H51A C51 H51B 108.1 . . ?
 N61 C51 H51A 109.5 4_575 . ?
 N61 C51 H51A 109.5 . . ?
 N61 C51 H51B 109.5 4_575 . ?
 N61 C51 H51B 109.5 . . ?
 N61 C51 N61 110.5(10) 4_575 . ?
 N62 N61 C51 118.0(9) . . ?
 C65 N61 C51 129.3(10) . . ?
 C65 N61 N62 112.6(7) . . ?
 N61 N62 Rh3 116.6(5) . . ?
 N61 N62 C63 107.7(8) . . ?
 C63 N62 Rh3 135.2(8) . . ?
 N62 C63 C64 104.8(9) . . ?
 N62 C63 C66 126.6(10) . . ?
 C66 C63 C64 128.6(8) . . ?
 C63 C64 C71 124.8(7) . . ?
 C65 C64 C63 106.6(8) . . ?
 C65 C64 C71 128.6(9) . . ?
 N61 C65 C64 108.0(9) . . ?
 N61 C65 C67 123.7(7) . . ?
 C64 C65 C67 128.3(8) . . ?
 C63 C66 H66A 109.5 . . ?
 C63 C66 H66B 109.5 . . ?
 C63 C66 H66C 109.5 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 C65 C67 H67A 109.5 . . ?
 C65 C67 H67B 109.5 . . ?
 C65 C67 H67C 109.5 . . ?
 H67A C67 H67B 109.5 . . ?
 H67A C67 H67C 109.5 . . ?
 H67B C67 H67C 109.5 . . ?
 C72 C71 C64 119.4(7) . . ?
 C72 C71 C76 119.1(7) . . ?
 C76 C71 C64 121.5(7) . . ?
 C71 C72 H72 118.9 . . ?
 C71 C72 C73 122.3(8) . . ?
 C73 C72 H72 118.9 . . ?
 C72 C73 H73 121.0 . . ?
 C72 C73 C74 117.9(8) . . ?
 C74 C73 H73 121.0 . . ?
 C73 C74 C77 118.3(7) . . ?
 C75 C74 C73 118.9(7) . . ?
 C75 C74 C77 122.8(6) . . ?
 C74 C75 H75 118.3 . . ?
 C76 C75 C74 123.3(7) . . ?
 C76 C75 H75 118.3 . . ?
 C71 C76 H76 120.7 . . ?
 C75 C76 C71 118.5(8) . . ?
 C75 C76 H76 120.7 . . ?
 O78 C77 C74 117.0(6) . . ?
 O79 C77 C74 117.2(6) . . ?
 O79 C77 O78 125.9(6) . . ?
 C77 O78 Mn1 127.7(4) . . ?
 C77 O79 Mn2 139.2(4) . . ?
 Rh3 C81 H81A 117.1 . . ?
 Rh3 C81 H81B 117.1 . . ?
 H81A C81 H81B 114.1 . . ?
 C82 C81 Rh3 66.3(10) . . ?
 C82 C81 H81A 117.1 . . ?
 C82 C81 H81B 117.1 . . ?
 Rh3 C82 H82A 116.1 . . ?
 Rh3 C82 H82B 116.1 . . ?
 C81 C82 Rh3 74.3(11) . . ?
 C81 C82 H82A 116.1 . . ?
 C81 C82 H82B 116.1 . . ?
 H82A C82 H82B 113.1 . . ?
 F87 B85 F86 106.7(10) . . ?
 F87 B85 F86 106.7(10) 4_575 . ?
 F87 B85 F87 104.9(16) 4_575 . ?
 F88 B85 F86 107.5(19) . . ?
 F88 B85 F87 115.2(10) . 4_575 ?
 F88 B85 F87 115.2(10) . . ?
 F87 B85B F87 106.8(16) 4_575 . ?
 F87 B85B F88 112.1(13) . . ?
 F87 B85B F88 112.1(13) 4_575 . ?
 F87 B85B F86B 115.1(14) 4_575 . ?
 F87 B85B F86B 115.1(14) . . ?
 F88 B85B F86B 95.5(18) . . ?

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 N12 C13 C14 -168.9(4) . . . . ?
 Mn1 N12 C13 C16 13.2(9) . . . . ?
 Mn1 N32 C33 C34 167.9(4) . . . . ?
 Mn1 N32 C33 C36 -9.9(9) . . . . ?
 C1 N11 N12 Mn1 -15.8(6) . . . . ?
 C1 N11 N12 C13 175.0(5) . . . . ?
 C1 N11 C15 C14 -173.0(6) . . . . ?
 C1 N11 C15 C17 11.6(11) . . . . ?
 C1 N31 N32 Mn1 4.3(6) . . . . ?
 C1 N31 N32 C33 173.8(5) . . . . ?
 C1 N31 C35 C34 -171.7(6) . . . . ?
 C1 N31 C35 C37 5.1(10) . . . . ?
 Rh3 N62 C63 C64 -175.7(6) . . . . ?
 Rh3 N62 C63 C66 5.4(14) . . . . ?
 N11 C1 N31 N32 -64.7(6) . . . . ?
 N11 C1 N31 C35 107.9(6) . . . . ?
 N11 N12 C13 C14 -1.8(7) . . . . ?
 N11 N12 C13 C16 -179.7(6) . . . . ?
 N12 N11 C15 C14 0.2(7) . . . . ?
 N12 N11 C15 C17 -175.2(7) . . . . ?
 N12 C13 C14 C15 2.0(8) . . . . ?
 N12 C13 C14 C21 -174.0(6) . . . . ?
 C13 C14 C15 N11 -1.3(7) . . . . ?
 C13 C14 C15 C17 173.8(8) . . . . ?
 C13 C14 C21 C22 -41.5(10) . . . . ?
 C13 C14 C21 C26 140.1(8) . . . . ?
 C14 C21 C22 C23 -179.7(6) . . . . ?
 C14 C21 C26 C25 176.5(7) . . . . ?
 C15 N11 N12 Mn1 170.2(4) . . . . ?
 C15 N11 N12 C13 1.0(7) . . . . ?
 C15 C14 C21 C22 143.3(7) . . . . ?
 C15 C14 C21 C26 -35.1(10) . . . . ?
 C16 C13 C14 C15 179.6(7) . . . . ?
 C16 C13 C14 C21 3.6(12) . . . . ?
 C21 C14 C15 N11 174.9(6) . . . . ?
 C21 C14 C15 C17 -10.0(12) . . . . ?
 C21 C22 C23 C24 3.2(11) . . . . ?
 C22 C21 C26 C25 -2.0(12) . . . . ?
 C22 C23 C24 C25 -1.8(10) . . . . ?
 C22 C23 C24 C27 175.9(6) . . . . ?
 C23 C24 C25 C26 -1.4(11) . . . . ?
 C23 C24 C27 O28 38.6(9) . . . . ?
 C23 C24 C27 O29 -141.3(6) . . . . ?
 C24 C25 C26 C21 3.4(13) . . . . ?
 C24 C27 O28 Mn2 150.7(5) . . . 1_556 ?
 C24 C27 O29 Mn1 173.1(4) . . . 1_556 ?
 C25 C24 C27 O28 -143.6(7) . . . . ?
 C25 C24 C27 O29 36.5(9) . . . . ?
 C26 C21 C22 C23 -1.3(11) . . . . ?
 C27 C24 C25 C26 -179.2(7) . . . . ?
 O28 C27 O29 Mn1 -6.8(9) . . . 1_556 ?
 O29 C27 O28 Mn2 -29.4(11) . . . 1_556 ?
 N31 C1 N11 N12 71.8(6) . . . . ?
 N31 C1 N11 C15 -115.3(6) . . . . ?
 N31 N32 C33 C34 -0.9(7) . . . . ?
 N31 N32 C33 C36 -178.7(6) . . . . ?
 N32 N31 C35 C34 1.3(7) . . . . ?
 N32 N31 C35 C37 178.1(6) . . . . ?
 N32 C33 C34 C35 1.7(7) . . . . ?
 N32 C33 C34 C41 -179.3(6) . . . . ?
 C33 C34 C35 N31 -1.7(7) . . . . ?
 C33 C34 C35 C37 -178.2(7) . . . . ?
 C33 C34 C41 C42 -129.5(8) . . . . ?
 C33 C34 C41 C46 50.9(9) . . . . ?
 C34 C41 C42 C43 176.6(6) . . . . ?
 C34 C41 C46 C45 -177.0(6) . . . . ?
 C35 N31 N32 Mn1 -169.8(4) . . . . ?
 C35 N31 N32 C33 -0.2(6) . . . . ?
 C35 C34 C41 C42 49.2(10) . . . . ?
 C35 C34 C41 C46 -130.4(7) . . . . ?
 C36 C33 C34 C35 179.3(7) . . . . ?
 C36 C33 C34 C41 -1.6(11) . . . . ?
 C41 C34 C35 N31 179.3(6) . . . . ?
 C41 C34 C35 C37 2.8(12) . . . . ?
 C41 C42 C43 C44 2.0(10) . . . . ?
 C42 C41 C46 C45 3.4(10) . . . . ?
 C42 C43 C44 C45 0.3(10) . . . . ?
 C42 C43 C44 C47 -179.7(6) . . . . ?
 C43 C44 C45 C46 -0.8(9) . . . . ?
 C43 C44 C47 O48 170.5(6) . . . . ?
 C43 C44 C47 O49 -14.0(9) . . . . ?
 C44 C45 C46 C41 -1.1(10) . . . . ?
 C44 C47 O48 Mn1 167.6(4) . . . 1_655 ?
 C44 C47 O48 Mn2 -63.9(8) . . . 1_655 ?
 C44 C47 O49 Mn1 -168.4(5) . . . 1_655 ?
 C45 C44 C47 O48 -9.5(8) . . . . ?
 C45 C44 C47 O49 165.9(6) . . . . ?
 C46 C41 C42 C43 -3.8(10) . . . . ?
 C47 C44 C45 C46 179.3(6) . . . . ?
 O48 C47 O49 Mn1 6.8(5) . . . 1_655 ?
 O49 C47 O48 Mn1 -7.8(6) . . . 1_655 ?
 O49 C47 O48 Mn2 120.7(6) . . . 1_655 ?
 C51 N61 N62 Rh3 -3.0(9) . . . . ?
 C51 N61 N62 C63 -176.3(7) . . . . ?
 C51 N61 C65 C64 178.9(8) . . . . ?
 C51 N61 C65 C67 -1.3(12) . . . . ?
 N61 C51 N61 N62 66.3(13) 4_575 . . . ?
 N61 C51 N61 C65 -112.9(11) 4_575 . . . ?
 N61 N62 C63 C64 -4.1(9) . . . . ?
 N61 N62 C63 C66 177.0(8) . . . . ?
 N62 N61 C65 C64 -0.4(9) . . . . ?
 N62 N61 C65 C67 179.4(7) . . . . ?
 N62 C63 C64 C65 4.0(9) . . . . ?
 N62 C63 C64 C71 -175.9(7) . . . . ?
 C63 C64 C65 N61 -2.3(8) . . . . ?
 C63 C64 C65 C67 178.0(7) . . . . ?
 C63 C64 C71 C72 -116.0(10) . . . . ?
 C63 C64 C71 C76 64.8(10) . . . . ?
 C64 C71 C72 C73 179.3(8) . . . . ?
 C64 C71 C76 C75 -178.7(7) . . . . ?
 C65 N61 N62 Rh3 176.4(5) . . . . ?
 C65 N61 N62 C63 3.0(9) . . . . ?
 C65 C64 C71 C72 64.1(11) . . . . ?
 C65 C64 C71 C76 -115.1(10) . . . . ?
 C66 C63 C64 C65 -177.2(9) . . . . ?
 C66 C63 C64 C71 2.9(14) . . . . ?
 C71 C64 C65 N61 177.6(7) . . . . ?
 C71 C64 C65 C67 -2.1(13) . . . . ?
 C71 C72 C73 C74 -0.3(13) . . . . ?
 C72 C71 C76 C75 2.2(12) . . . . ?
 C72 C73 C74 C75 1.6(11) . . . . ?
 C72 C73 C74 C77 -176.9(7) . . . . ?
 C73 C74 C75 C76 -0.9(11) . . . . ?
 C73 C74 C77 O78 179.2(6) . . . . ?
 C73 C74 C77 O79 -0.6(9) . . . . ?
 C74 C75 C76 C71 -1.0(12) . . . . ?
 C74 C77 O78 Mn1 178.2(4) . . . . ?
 C74 C77 O79 Mn2 157.0(5) . . . . ?
 C75 C74 C77 O78 0.8(9) . . . . ?
 C75 C74 C77 O79 -179.0(6) . . . . ?
 C76 C71 C72 C73 -1.6(13) . . . . ?
 C77 C74 C75 C76 177.5(7) . . . . ?
 O78 C77 O79 Mn2 -22.8(11) . . . . ?
 O79 C77 O78 Mn1 -2.1(9) . . . . ?


_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 -0.499  0.093  0.430      2034       468 'pentane'
_platon_squeeze_details                           
;
The structure contains solvent accessible voids containing
disordered solvent, in this case pentane. To account for the 
removed electron density, 5.5 pentane molecules (42e) per 
formula unit were added to the formula.
;

# start Validation Reply Form
_vrf_PLAT058_MnMOF-1RhCH2CH22BF4pentane
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: This is not reported by XDS.
;
_vrf_PLAT059_MnMOF-1RhCH2CH22BF4pentane
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: This is not reported by XDS.
;
_vrf_PLAT241_MnMOF-1RhCH2CH22BF4pentane
;
PROBLEM: High   MainMol Ueq as Compared to Neighbors of        C81 Check   
RESPONSE: This is the carbon atom of a coordinated ethylene molecule
and is thus adjacent a well ordered Rh atom
;
# end Validation Reply Form