#------------------------------------------------------------------------------
#$Date: 2019-07-01 12:58:20 +0300 (Mon, 01 Jul 2019) $
#$Revision: 216658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551929.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_1551929
loop_
_publ_author_name
'Witold M. Bloch'
'Alexandre Burgun'
'Campbell J. Coghlan'
'Richmond Lee'
'Michelle L. Coote'
'Christian J. Doonan'
'Christopher J. Sumby'
_publ_section_title
;
 Capturing snapshots of post-synthetic metallation chemistry in
 metal-organic frameworks
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              906
_journal_page_last               912
_journal_paper_doi               10.1038/nchem.2045
_journal_volume                  6
_journal_year                    2014
_chemical_formula_moiety         'C77 H66 Mn3 N12 O14 Rh, C2 Cl2 O2 Rh'
_chemical_formula_sum            'C79 H66 Cl2 Mn3 N12 O16 Rh2'
_chemical_formula_weight         1880.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.352(3)
_cell_length_b                   33.725(7)
_cell_length_c                   13.030(3)
_cell_measurement_temperature    100(2)
_cell_volume                     5392(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            66257
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_correction_T_min  0.8073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1902
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         2.559
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0256(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         9702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1488P)²+4.7407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2245
_refine_ls_wR_factor_ref         0.2321
_reflns_number_gt                8082
_reflns_number_total             9702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.2045-s5.cif
_cod_data_source_block           1.[Rh(CO)2][RhCl2(CO)2]
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5391.6(19)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1551929
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 1.23321(6) 0.7500 0.18148(7) 0.1026(3) Uani 1 2 d S . .
Mn1 Mn 0.70928(4) 0.434550(17) 0.10627(4) 0.0472(2) Uani 1 1 d . . .
Cl1 Cl 1.1259(3) 0.7500 -0.3635(2) 0.1391(11) Uani 1 2 d S . .
C1 C 0.7969(3) 0.35593(12) 0.2405(3) 0.0547(9) Uani 1 1 d . . .
H1A H 0.8180 0.3304 0.2744 0.066 Uiso 1 1 calc R . .
H1B H 0.7375 0.3507 0.1844 0.066 Uiso 1 1 calc R . .
Rh2 Rh 1.27965(15) 0.7500 -0.23694(15) 0.1862(6) Uani 1 2 d S . .
Mn2 Mn 0.5000 0.5000 0.0000 0.0533(3) Uani 1 2 d S . .
Cl2 Cl 1.1688(5) 0.7500 -0.1094(3) 0.205(2) Uani 1 2 d S . .
C2 C 1.1006(8) 0.7500 0.3661(6) 0.092(2) Uani 1 2 d S . .
H2A H 1.1805 0.7500 0.3850 0.110 Uiso 1 2 calc SR . .
H2B H 1.0654 0.7500 0.4306 0.110 Uiso 1 2 calc SR . .
N11 N 0.7158(3) 0.41798(10) 0.2813(2) 0.0570(8) Uani 1 1 d . . .
N12 N 0.7582(3) 0.38267(10) 0.3151(2) 0.0530(7) Uani 1 1 d . . .
C13 C 0.7549(4) 0.37867(15) 0.4177(3) 0.0721(13) Uani 1 1 d . A .
C14 C 0.7087(4) 0.41221(15) 0.4515(3) 0.0645(11) Uani 1 1 d . . .
C15 C 0.6853(4) 0.43627(13) 0.3632(3) 0.0626(11) Uani 1 1 d . A .
C16 C 0.6308(7) 0.47544(19) 0.3541(4) 0.111(2) Uani 1 1 d . . .
H16A H 0.6847 0.4961 0.3448 0.167 Uiso 1 1 calc R A .
H16B H 0.5968 0.4809 0.4169 0.167 Uiso 1 1 calc R . .
H16C H 0.5748 0.4753 0.2943 0.167 Uiso 1 1 calc R . .
C17 C 0.7910(9) 0.3412(2) 0.4738(5) 0.162(5) Uani 1 1 d . . .
H17A H 0.7469 0.3190 0.4442 0.243 Uiso 1 1 calc R A .
H17B H 0.7816 0.3440 0.5471 0.243 Uiso 1 1 calc R . .
H17C H 0.8679 0.3363 0.4666 0.243 Uiso 1 1 calc R . .
C18 C 0.6972(4) 0.42107(14) 0.5635(2) 0.052(12) Uiso 0.20 1 d PG A 1
C19 C 0.6547(9) 0.39212(17) 0.6233(4) 0.085(7) Uiso 0.20 1 d PG A 1
H19 H 0.6262 0.3683 0.5921 0.101 Uiso 0.20 1 calc PR A 1
C20 C 0.6537(10) 0.39806(12) 0.7288(4) 0.075(6) Uiso 0.20 1 d PG A 1
H20 H 0.6246 0.3783 0.7696 0.091 Uiso 0.20 1 calc PR A 1
C21 C 0.6954(3) 0.43295(14) 0.7744(2) 0.074(12) Uiso 0.20 1 d PG A 1
C22 C 0.7379(8) 0.4619(2) 0.7146(4) 0.128(12) Uiso 0.20 1 d PG A 1
H22 H 0.7664 0.4857 0.7458 0.153 Uiso 0.20 1 calc PR A 1
C23 C 0.7389(9) 0.4560(2) 0.6091(4) 0.100(8) Uiso 0.20 1 d PG A 1
H23 H 0.7680 0.4757 0.5682 0.119 Uiso 0.20 1 calc PR A 1
C24 C 0.6515(4) 0.44643(14) 0.8771(2) 0.0636(11) Uani 1 1 d G . .
C18A C 0.6906(4) 0.42113(15) 0.5569(2) 0.073(4) Uani 0.80 1 d PG A 2
C19A C 0.7729(4) 0.4167(3) 0.6378(3) 0.170(6) Uani 0.80 1 d PG A 2
H19A H 0.8434 0.4094 0.6220 0.204 Uiso 0.80 1 calc PR A 2
C20A C 0.7584(7) 0.4222(4) 0.7380(5) 0.142(5) Uani 0.80 1 d P A 2
H20A H 0.8154 0.4155 0.7905 0.170 Uiso 0.80 1 calc PR A 2
C22A C 0.5785(5) 0.4410(2) 0.6885(4) 0.0801(18) Uani 0.80 1 d P A 2
H22A H 0.5095 0.4495 0.7054 0.096 Uiso 0.80 1 calc PR A 2
C23A C 0.5913(5) 0.4327(2) 0.5862(4) 0.084(2) Uani 0.80 1 d P A 2
H23A H 0.5303 0.4350 0.5350 0.101 Uiso 0.80 1 calc PR A 2
C21A C 0.6629(6) 0.43728(17) 0.7649(3) 0.0576(15) Uani 0.80 1 d P A 2
O25 O 0.7139(3) 0.43005(12) 0.9453(2) 0.0772(9) Uani 1 1 d . . .
O26 O 0.5775(4) 0.46896(14) 0.8897(3) 0.1070(15) Uani 1 1 d . . .
N31 N 0.8707(3) 0.40290(10) 0.1297(2) 0.0538(7) Uani 1 1 d . . .
N32 N 0.8894(2) 0.37259(10) 0.1971(2) 0.0521(7) Uani 1 1 d . . .
C33 C 0.9966(3) 0.36477(13) 0.2189(3) 0.0616(10) Uani 1 1 d . . .
C34 C 1.0503(3) 0.39186(14) 0.1636(3) 0.0634(10) Uani 1 1 d . . .
C35 C 0.9681(3) 0.41504(13) 0.1094(3) 0.0599(10) Uani 1 1 d . . .
C36 C 1.0411(5) 0.3342(2) 0.2923(6) 0.115(3) Uani 1 1 d . . .
H36A H 0.9925 0.3308 0.3459 0.172 Uiso 1 1 calc R . .
H36B H 1.1134 0.3424 0.3243 0.172 Uiso 1 1 calc R . .
H36C H 1.0472 0.3091 0.2556 0.172 Uiso 1 1 calc R . .
C37 C 0.9790(4) 0.44876(18) 0.0363(4) 0.0848(15) Uani 1 1 d . . .
H37A H 0.9117 0.4513 -0.0110 0.127 Uiso 1 1 calc R . .
H37B H 1.0402 0.4436 -0.0034 0.127 Uiso 1 1 calc R . .
H37C H 0.9922 0.4734 0.0756 0.127 Uiso 1 1 calc R . .
C38 C 1.1694(3) 0.39605(16) 0.1596(4) 0.0721(12) Uani 1 1 d . . .
C39 C 1.2338(4) 0.36390(17) 0.1367(5) 0.0861(15) Uani 1 1 d . . .
H39 H 1.2030 0.3381 0.1293 0.103 Uiso 1 1 calc R . .
C40 C 1.3428(4) 0.36966(17) 0.1248(5) 0.0875(16) Uani 1 1 d . . .
H40 H 1.3858 0.3476 0.1090 0.105 Uiso 1 1 calc R . .
C41 C 1.3895(3) 0.40626(15) 0.1354(4) 0.0696(12) Uani 1 1 d . . .
C42 C 1.3279(4) 0.43798(16) 0.1619(4) 0.0741(12) Uani 1 1 d . . .
H42 H 1.3604 0.4634 0.1731 0.089 Uiso 1 1 calc R . .
C43 C 1.2172(4) 0.43264(17) 0.1723(4) 0.0780(13) Uani 1 1 d . . .
H43 H 1.1745 0.4548 0.1883 0.094 Uiso 1 1 calc R . .
C44 C 1.5046(3) 0.41324(16) 0.1154(3) 0.0672(11) Uani 1 1 d . . .
O45 O 1.5377(2) 0.44928(10) 0.1100(2) 0.0628(7) Uani 1 1 d . . .
O46 O 1.5672(2) 0.38480(11) 0.1054(3) 0.0769(9) Uani 1 1 d . . .
N51 N 1.1208(4) 0.70858(13) 0.2214(4) 0.0866(12) Uani 1 1 d . . .
N52 N 1.0686(4) 0.71495(12) 0.3067(3) 0.0823(12) Uani 1 1 d . . .
C53 C 0.9882(5) 0.68818(16) 0.3141(4) 0.0830(14) Uani 1 1 d . . .
C54 C 0.9902(5) 0.66227(15) 0.2310(4) 0.0844(14) Uani 1 1 d . . .
C55 C 1.0741(5) 0.67611(16) 0.1761(5) 0.0901(15) Uani 1 1 d . . .
C56 C 1.1071(8) 0.6598(2) 0.0762(6) 0.129(3) Uani 1 1 d . . .
H56A H 1.0608 0.6714 0.0177 0.194 Uiso 1 1 calc R . .
H56B H 1.0985 0.6309 0.0751 0.194 Uiso 1 1 calc R . .
H56C H 1.1835 0.6666 0.0709 0.194 Uiso 1 1 calc R . .
C57 C 0.9124(7) 0.6891(2) 0.3934(6) 0.120(2) Uani 1 1 d . . .
H57A H 0.9533 0.6854 0.4618 0.180 Uiso 1 1 calc R . .
H57B H 0.8588 0.6678 0.3803 0.180 Uiso 1 1 calc R . .
H57C H 0.8748 0.7147 0.3910 0.180 Uiso 1 1 calc R . .
C58 C 0.9209(5) 0.62717(16) 0.2074(4) 0.0818(14) Uani 1 1 d . . .
C59 C 0.8238(7) 0.62957(19) 0.1485(7) 0.139(3) Uani 1 1 d . . .
H59 H 0.7982 0.6548 0.1241 0.167 Uiso 1 1 calc R . .
C60 C 0.7600(6) 0.59629(19) 0.1224(7) 0.124(3) Uani 1 1 d . . .
H60 H 0.6912 0.5992 0.0824 0.148 Uiso 1 1 calc R . .
C61 C 0.7958(4) 0.55966(14) 0.1538(3) 0.0681(11) Uani 1 1 d . . .
C62 C 0.8921(6) 0.55737(17) 0.2141(5) 0.103(2) Uani 1 1 d . . .
H62 H 0.9182 0.5323 0.2390 0.124 Uiso 1 1 calc R . .
C63 C 0.9521(6) 0.59038(18) 0.2398(6) 0.113(2) Uani 1 1 d . . .
H63 H 1.0192 0.5875 0.2827 0.136 Uiso 1 1 calc R . .
C64 C 0.7309(4) 0.52336(14) 0.1188(3) 0.0665(11) Uani 1 1 d . . .
O65 O 0.6425(3) 0.52818(12) 0.0670(3) 0.1020(13) Uani 1 1 d . . .
O66 O 0.7734(3) 0.49076(9) 0.1432(3) 0.0738(8) Uani 1 1 d . . .
C70 C 1.3307(9) 0.7115(3) 0.1514(12) 0.178(5) Uani 1 1 d . . .
O71 O 1.3949(9) 0.6884(3) 0.1378(12) 0.286(7) Uani 1 1 d . . .
C80 C 1.375(3) 0.7500 -0.129(4) 0.42(3) Uani 1 2 d S . .
O81 O 1.450(3) 0.7500 -0.066(3) 0.419(17) Uani 1 2 d S . .
C82 C 1.3549(16) 0.7500 -0.3242(16) 0.261(15) Uani 1 2 d S . .
O83 O 1.411(2) 0.7500 -0.384(3) 0.45(2) Uani 1 2 d S . .
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'
Cl Cl 0.1484 0.1585 '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
C70 Rh1 C70 89.6(7) . 4_575
C70 Rh1 N51 92.9(4) . .
C70 Rh1 N51 177.0(4) 4_575 .
C70 Rh1 N51 177.0(4) . 4_575
C70 Rh1 N51 92.9(4) 4_575 4_575
N51 Rh1 N51 84.5(3) . 4_575
O66 Mn1 O25 103.94(15) . 1_554
O66 Mn1 O45 97.55(13) . 1_455
O25 Mn1 O45 100.18(12) 1_554 1_455
O66 Mn1 N31 95.33(13) . .
O25 Mn1 N31 88.59(12) 1_554 .
O45 Mn1 N31 162.16(11) 1_455 .
O66 Mn1 N11 91.31(13) . .
O25 Mn1 N11 161.71(13) 1_554 .
O45 Mn1 N11 87.53(11) 1_455 .
N31 Mn1 N11 79.87(11) . .
O66 Mn1 O46 152.02(13) . 1_455
O25 Mn1 O46 92.77(14) 1_554 1_455
O45 Mn1 O46 56.92(12) 1_455 1_455
N31 Mn1 O46 107.54(12) . 1_455
N11 Mn1 O46 77.47(13) . 1_455
N32 C1 N12 110.9(3) . .
N32 C1 H1A 109.5 . .
N12 C1 H1A 109.5 . .
N32 C1 H1B 109.5 . .
N12 C1 H1B 109.5 . .
H1A C1 H1B 108.0 . .
C82 Rh2 C80 101(2) . .
C82 Rh2 Cl2 179.8(8) . .
C80 Rh2 Cl2 79.5(19) . .
C82 Rh2 Cl1 89.4(8) . .
C80 Rh2 Cl1 169.9(19) . .
Cl2 Rh2 Cl1 90.41(18) . .
O26 Mn2 O26 179.997(1) 3_666 1_554
O26 Mn2 O65 94.8(2) 3_666 3_665
O26 Mn2 O65 85.2(2) 1_554 3_665
O26 Mn2 O65 85.2(2) 3_666 .
O26 Mn2 O65 94.8(2) 1_554 .
O65 Mn2 O65 179.998(1) 3_665 .
O26 Mn2 O45 91.15(13) 3_666 1_455
O26 Mn2 O45 88.85(13) 1_554 1_455
O65 Mn2 O45 91.31(13) 3_665 1_455
O65 Mn2 O45 88.69(13) . 1_455
O26 Mn2 O45 88.85(13) 3_666 3_765
O26 Mn2 O45 91.15(13) 1_554 3_765
O65 Mn2 O45 88.69(13) 3_665 3_765
O65 Mn2 O45 91.30(13) . 3_765
O45 Mn2 O45 180.0 1_455 3_765
N52 C2 N52 110.0(6) . 4_575
N52 C2 H2A 109.7 . .
N52 C2 H2A 109.7 4_575 .
N52 C2 H2B 109.7 . .
N52 C2 H2B 109.7 4_575 .
H2A C2 H2B 108.2 . .
C15 N11 N12 106.4(3) . .
C15 N11 Mn1 133.9(3) . .
N12 N11 Mn1 119.7(2) . .
C13 N12 N11 110.9(3) . .
C13 N12 C1 130.8(3) . .
N11 N12 C1 118.3(3) . .
N12 C13 C14 107.4(4) . .
N12 C13 C17 121.7(4) . .
C14 C13 C17 130.8(4) . .
C13 C14 C15 105.5(3) . .
C13 C14 C18A 126.5(4) . .
C15 C14 C18A 127.9(4) . .
C13 C14 C18 124.4(4) . .
C15 C14 C18 129.8(4) . .
N11 C15 C14 109.8(4) . .
N11 C15 C16 121.3(4) . .
C14 C15 C16 128.8(4) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C23 120.0 . .
C19 C18 C14 119.1(3) . .
C23 C18 C14 120.6(3) . .
C18 C19 C20 120.0 . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 C24 117.6 . .
C22 C21 C24 117.7 . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C18 120.0 . .
C22 C23 H23 120.0 . .
C18 C23 H23 120.0 . .
O26 C24 O25 126.8(3) . .
O26 C24 C21A 114.4(4) . .
O25 C24 C21A 118.8(4) . .
O26 C24 C21 129.5(3) . .
O25 C24 C21 103.6(2) . .
C23A C18A C19A 114.7(3) . .
C23A C18A C14 124.0(4) . .
C19A C18A C14 121.3(3) . .
C20A C19A C18A 123.6(3) . .
C20A C19A H19A 118.2 . .
C18A C19A H19A 118.2 . .
C19A C20A C21A 120.9(6) . .
C19A C20A H20A 119.5 . .
C21A C20A H20A 119.5 . .
C21A C22A C23A 121.4(5) . .
C21A C22A H22A 119.3 . .
C23A C22A H22A 119.3 . .
C18A C23A C22A 121.7(5) . .
C18A C23A H23A 119.2 . .
C22A C23A H23A 119.2 . .
C22A C21A C20A 117.2(5) . .
C22A C21A C24 122.6(5) . .
C20A C21A C24 120.1(6) . .
C24 O25 Mn1 126.5(3) . 1_556
C24 O26 Mn2 144.7(3) . 1_556
C35 N31 N32 105.8(3) . .
C35 N31 Mn1 129.5(3) . .
N32 N31 Mn1 122.0(2) . .
C33 N32 N31 112.0(3) . .
C33 N32 C1 130.1(3) . .
N31 N32 C1 117.7(3) . .
N32 C33 C34 106.3(3) . .
N32 C33 C36 124.0(4) . .
C34 C33 C36 129.7(4) . .
C33 C34 C35 105.5(3) . .
C33 C34 C38 128.2(4) . .
C35 C34 C38 126.2(4) . .
N31 C35 C34 110.3(3) . .
N31 C35 C37 120.7(4) . .
C34 C35 C37 128.9(4) . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C43 C38 C39 118.5(4) . .
C43 C38 C34 119.8(4) . .
C39 C38 C34 121.6(5) . .
C40 C39 C38 120.0(5) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C41 C40 C39 121.4(5) . .
C41 C40 H40 119.3 . .
C39 C40 H40 119.3 . .
C40 C41 C42 119.2(4) . .
C40 C41 C44 121.7(5) . .
C42 C41 C44 119.0(5) . .
C41 C42 C43 119.8(5) . .
C41 C42 H42 120.1 . .
C43 C42 H42 120.1 . .
C38 C43 C42 121.1(5) . .
C38 C43 H43 119.5 . .
C42 C43 H43 119.5 . .
O46 C44 O45 121.1(4) . .
O46 C44 C41 120.7(5) . .
O45 C44 C41 118.2(4) . .
C44 O45 Mn1 95.8(2) . 1_655
C44 O45 Mn2 135.3(3) . 1_655
Mn1 O45 Mn2 106.81(11) 1_655 1_655
C44 O46 Mn1 85.7(3) . 1_655
C55 N51 N52 105.5(5) . .
C55 N51 Rh1 134.7(4) . .
N52 N51 Rh1 119.4(3) . .
C53 N52 N51 111.9(4) . .
C53 N52 C2 131.7(6) . .
N51 N52 C2 116.1(6) . .
N52 C53 C54 106.5(5) . .
N52 C53 C57 124.5(5) . .
C54 C53 C57 128.9(6) . .
C53 C54 C55 105.5(5) . .
C53 C54 C58 127.2(6) . .
C55 C54 C58 127.3(5) . .
N51 C55 C54 110.6(5) . .
N51 C55 C56 122.0(6) . .
C54 C55 C56 127.3(6) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C53 C57 H57A 109.5 . .
C53 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C53 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C59 C58 C63 115.8(5) . .
C59 C58 C54 121.9(5) . .
C63 C58 C54 122.3(5) . .
C58 C59 C60 122.1(6) . .
C58 C59 H59 118.9 . .
C60 C59 H59 118.9 . .
C61 C60 C59 120.3(6) . .
C61 C60 H60 119.8 . .
C59 C60 H60 119.8 . .
C62 C61 C60 117.5(5) . .
C62 C61 C64 122.1(4) . .
C60 C61 C64 120.4(5) . .
C61 C62 C63 121.1(5) . .
C61 C62 H62 119.5 . .
C63 C62 H62 119.5 . .
C58 C63 C62 123.2(6) . .
C58 C63 H63 118.4 . .
C62 C63 H63 118.4 . .
O65 C64 O66 125.5(5) . .
O65 C64 C61 117.9(4) . .
O66 C64 C61 116.6(4) . .
C64 O65 Mn2 145.0(4) . .
C64 O66 Mn1 127.3(3) . .
O71 C70 Rh1 176.0(15) . .
O81 C80 Rh2 171(6) . .
O83 C82 Rh2 178(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C70 1.844(11) .
Rh1 C70 1.844(11) 4_575
Rh1 N51 2.078(5) .
Rh1 N51 2.078(5) 4_575
Mn1 O66 2.089(3) .
Mn1 O25 2.111(3) 1_554
Mn1 O45 2.183(3) 1_455
Mn1 N31 2.251(3) .
Mn1 N11 2.340(3) .
Mn1 O46 2.427(3) 1_455
Cl1 Rh2 2.367(5) .
C1 N32 1.446(4) .
C1 N12 1.448(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
Rh2 C82 1.549(18) .
Rh2 C80 1.72(4) .
Rh2 Cl2 2.272(6) .
Mn2 O26 2.096(3) 3_666
Mn2 O26 2.096(3) 1_554
Mn2 O65 2.100(4) 3_665
Mn2 O65 2.100(4) .
Mn2 O45 2.246(3) 1_455
Mn2 O45 2.246(3) 3_765
C2 N52 1.443(6) .
C2 N52 1.443(6) 4_575
C2 H2A 0.9900 .
C2 H2B 0.9900 .
N11 C15 1.325(5) .
N11 N12 1.354(4) .
N12 C13 1.349(5) .
C13 C14 1.363(6) .
C13 C17 1.500(7) .
C14 C15 1.410(6) .
C14 C18A 1.448(5) .
C14 C18 1.512(5) .
C15 C16 1.481(7) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.3900 .
C18 C23 1.3900 .
C19 C20 1.3900 .
C19 H19 0.9500 .
C20 C21 1.3900 .
C20 H20 0.9500 .
C21 C22 1.3900 .
C21 C24 1.5676 .
C22 C23 1.3900 .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 O26 1.215(5) .
C24 O25 1.237(5) .
C24 C21A 1.516(5) .
C18A C23A 1.381(7) .
C18A C19A 1.3862 .
C19A C20A 1.350(7) .
C19A H19A 0.9500 .
C20A C21A 1.368(9) .
C20A H20A 0.9500 .
C22A C21A 1.361(9) .
C22A C23A 1.389(8) .
C22A H22A 0.9500 .
C23A H23A 0.9500 .
O25 Mn1 2.111(3) 1_556
O26 Mn2 2.096(3) 1_556
N31 C35 1.326(5) .
N31 N32 1.350(4) .
N32 C33 1.348(5) .
C33 C34 1.379(6) .
C33 C36 1.469(6) .
C34 C35 1.406(6) .
C34 C38 1.485(6) .
C35 C37 1.499(6) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C43 1.370(8) .
C38 C39 1.398(7) .
C39 C40 1.386(7) .
C39 H39 0.9500 .
C40 C41 1.363(8) .
C40 H40 0.9500 .
C41 C42 1.380(7) .
C41 C44 1.493(6) .
C42 C43 1.401(6) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 O46 1.248(6) .
C44 O45 1.287(6) .
O45 Mn1 2.183(3) 1_655
O45 Mn2 2.246(3) 1_655
O46 Mn1 2.427(3) 1_655
N51 C55 1.342(7) .
N51 N52 1.364(7) .
N52 C53 1.354(7) .
C53 C54 1.393(8) .
C53 C57 1.473(9) .
C54 C55 1.405(9) .
C54 C58 1.472(7) .
C55 C56 1.512(9) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 C59 1.350(9) .
C58 C63 1.352(8) .
C59 C60 1.391(9) .
C59 H59 0.9500 .
C60 C61 1.359(8) .
C60 H60 0.9500 .
C61 C62 1.350(8) .
C61 C64 1.505(7) .
C62 C63 1.358(8) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 O65 1.226(6) .
C64 O66 1.243(6) .
C70 O71 1.139(12) .
C80 O81 1.17(3) .
C82 O83 1.11(3) .
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
O66 Mn1 N11 C15 47.3(5) . . . .
O25 Mn1 N11 C15 -165.8(5) 1_554 . . .
O45 Mn1 N11 C15 -50.2(4) 1_455 . . .
N31 Mn1 N11 C15 142.5(5) . . . .
O46 Mn1 N11 C15 -106.8(4) 1_455 . . .
O66 Mn1 N11 N12 -132.8(3) . . . .
O25 Mn1 N11 N12 14.0(6) 1_554 . . .
O45 Mn1 N11 N12 129.7(3) 1_455 . . .
N31 Mn1 N11 N12 -37.6(3) . . . .
O46 Mn1 N11 N12 73.1(3) 1_455 . . .
C15 N11 N12 C13 -0.2(5) . . . .
Mn1 N11 N12 C13 179.9(3) . . . .
C15 N11 N12 C1 179.0(4) . . . .
Mn1 N11 N12 C1 -0.9(5) . . . .
N32 C1 N12 C13 -115.8(5) . . . .
N32 C1 N12 N11 65.2(5) . . . .
N11 N12 C13 C14 0.3(6) . . . .
C1 N12 C13 C14 -178.8(4) . . . .
N11 N12 C13 C17 176.4(7) . . . .
C1 N12 C13 C17 -2.7(9) . . . .
N12 C13 C14 C15 -0.3(6) . . . .
C17 C13 C14 C15 -175.9(8) . . . .
N12 C13 C14 C18A -178.9(5) . . . .
C17 C13 C14 C18A 5.5(11) . . . .
N12 C13 C14 C18 -175.4(4) . . . .
C17 C13 C14 C18 9.0(11) . . . .
N12 N11 C15 C14 0.0(5) . . . .
Mn1 N11 C15 C14 179.9(3) . . . .
N12 N11 C15 C16 -177.5(5) . . . .
Mn1 N11 C15 C16 2.4(8) . . . .
C13 C14 C15 N11 0.1(6) . . . .
C18A C14 C15 N11 178.7(5) . . . .
C18 C14 C15 N11 174.9(5) . . . .
C13 C14 C15 C16 177.4(6) . . . .
C18A C14 C15 C16 -4.0(10) . . . .
C18 C14 C15 C16 -7.9(10) . . . .
C13 C14 C18 C19 -48.6(8) . . . .
C15 C14 C18 C19 137.6(7) . . . .
C18A C14 C18 C19 78.7(3) . . . .
C13 C14 C18 C23 124.8(7) . . . .
C15 C14 C18 C23 -49.1(8) . . . .
C18A C14 C18 C23 -108.0(3) . . . .
C23 C18 C19 C20 0.0 . . . .
C14 C18 C19 C20 173.4(3) . . . .
C18 C19 C20 C21 0.0 . . . .
C19 C20 C21 C22 0.0 . . . .
C19 C20 C21 C24 155.3 . . . .
C20 C21 C22 C23 0.0 . . . .
C24 C21 C22 C23 -155.2 . . . .
C21 C22 C23 C18 0.0 . . . .
C19 C18 C23 C22 0.0 . . . .
C14 C18 C23 C22 -173.3(3) . . . .
C20 C21 C24 O26 -93.8(8) . . . .
C22 C21 C24 O26 62.0(8) . . . .
C20 C21 C24 O25 89.3(6) . . . .
C22 C21 C24 O25 -114.9(6) . . . .
C20 C21 C24 C21A -73.7(10) . . . .
C22 C21 C24 C21A 82.1(10) . . . .
C13 C14 C18A C23A -127.8(7) . . . .
C15 C14 C18A C23A 53.8(9) . . . .
C18 C14 C18A C23A 177(38) . . . .
C13 C14 C18A C19A 49.1(9) . . . .
C15 C14 C18A C19A -129.2(7) . . . .
C18 C14 C18A C19A -5.7 . . . .
C23A C18A C19A C20A 1.5(13) . . . .
C14 C18A C19A C20A -175.7(10) . . . .
C18A C19A C20A C21A -7.9(18) . . . .
C19A C18A C23A C22A 3.2(11) . . . .
C14 C18A C23A C22A -179.7(6) . . . .
C21A C22A C23A C18A -1.6(12) . . . .
C23A C22A C21A C20A -4.6(12) . . . .
C23A C22A C21A C24 179.6(6) . . . .
C19A C20A C21A C22A 9.2(16) . . . .
C19A C20A C21A C24 -174.9(10) . . . .
O26 C24 C21A C22A -23.2(9) . . . .
O25 C24 C21A C22A 154.8(6) . . . .
C21 C24 C21A C22A 173.7(16) . . . .
O26 C24 C21A C20A 161.2(8) . . . .
O25 C24 C21A C20A -20.8(10) . . . .
C21 C24 C21A C20A -1.9(10) . . . .
O26 C24 O25 Mn1 2.0(8) . . . 1_556
C21A C24 O25 Mn1 -175.7(4) . . . 1_556
C21 C24 O25 Mn1 179.0(3) . . . 1_556
O25 C24 O26 Mn2 5.2(12) . . . 1_556
C21A C24 O26 Mn2 -177.0(6) . . . 1_556
C21 C24 O26 Mn2 -171.0(5) . . . 1_556
O66 Mn1 N31 C35 -35.9(4) . . . .
O25 Mn1 N31 C35 67.9(4) 1_554 . . .
O45 Mn1 N31 C35 -172.1(4) 1_455 . . .
N11 Mn1 N31 C35 -126.3(4) . . . .
O46 Mn1 N31 C35 160.4(3) 1_455 . . .
O66 Mn1 N31 N32 122.7(3) . . . .
O25 Mn1 N31 N32 -133.5(3) 1_554 . . .
O45 Mn1 N31 N32 -13.4(6) 1_455 . . .
N11 Mn1 N31 N32 32.3(3) . . . .
O46 Mn1 N31 N32 -41.0(3) 1_455 . . .
C35 N31 N32 C33 -1.0(5) . . . .
Mn1 N31 N32 C33 -164.0(3) . . . .
C35 N31 N32 C1 174.3(4) . . . .
Mn1 N31 N32 C1 11.3(4) . . . .
N12 C1 N32 C33 101.6(5) . . . .
N12 C1 N32 N31 -72.7(4) . . . .
N31 N32 C33 C34 0.9(5) . . . .
C1 N32 C33 C34 -173.7(4) . . . .
N31 N32 C33 C36 178.0(5) . . . .
C1 N32 C33 C36 3.4(8) . . . .
N32 C33 C34 C35 -0.4(5) . . . .
C36 C33 C34 C35 -177.3(6) . . . .
N32 C33 C34 C38 -179.7(5) . . . .
C36 C33 C34 C38 3.4(10) . . . .
N32 N31 C35 C34 0.8(5) . . . .
Mn1 N31 C35 C34 162.0(3) . . . .
N32 N31 C35 C37 180.0(4) . . . .
Mn1 N31 C35 C37 -18.8(6) . . . .
C33 C34 C35 N31 -0.2(5) . . . .
C38 C34 C35 N31 179.1(5) . . . .
C33 C34 C35 C37 -179.4(5) . . . .
C38 C34 C35 C37 0.0(8) . . . .
C33 C34 C38 C43 -131.6(6) . . . .
C35 C34 C38 C43 49.1(7) . . . .
C33 C34 C38 C39 52.5(8) . . . .
C35 C34 C38 C39 -126.7(6) . . . .
C43 C38 C39 C40 -1.5(9) . . . .
C34 C38 C39 C40 174.4(5) . . . .
C38 C39 C40 C41 0.3(9) . . . .
C39 C40 C41 C42 2.2(9) . . . .
C39 C40 C41 C44 -175.6(5) . . . .
C40 C41 C42 C43 -3.4(8) . . . .
C44 C41 C42 C43 174.5(4) . . . .
C39 C38 C43 C42 0.4(8) . . . .
C34 C38 C43 C42 -175.6(5) . . . .
C41 C42 C43 C38 2.1(8) . . . .
C40 C41 C44 O46 -12.1(7) . . . .
C42 C41 C44 O46 170.0(5) . . . .
C40 C41 C44 O45 168.6(5) . . . .
C42 C41 C44 O45 -9.2(6) . . . .
O46 C44 O45 Mn1 -7.9(4) . . . 1_655
C41 C44 O45 Mn1 171.3(3) . . . 1_655
O46 C44 O45 Mn2 113.1(4) . . . 1_655
C41 C44 O45 Mn2 -67.6(5) . . . 1_655
O45 C44 O46 Mn1 7.1(4) . . . 1_655
C41 C44 O46 Mn1 -172.1(4) . . . 1_655
C70 Rh1 N51 C55 -51.0(7) . . . .
N51 Rh1 N51 C55 130.6(5) 4_575 . . .
C70 Rh1 N51 N52 137.4(6) . . . .
N51 Rh1 N51 N52 -41.0(4) 4_575 . . .
C55 N51 N52 C53 -2.1(6) . . . .
Rh1 N51 N52 C53 171.7(3) . . . .
C55 N51 N52 C2 -176.6(5) . . . .
Rh1 N51 N52 C2 -2.8(6) . . . .
N52 C2 N52 C53 -106.5(7) 4_575 . . .
N52 C2 N52 N51 66.7(9) 4_575 . . .
N51 N52 C53 C54 1.9(6) . . . .
C2 N52 C53 C54 175.3(5) . . . .
N51 N52 C53 C57 -175.4(6) . . . .
C2 N52 C53 C57 -2.0(10) . . . .
N52 C53 C54 C55 -1.0(6) . . . .
C57 C53 C54 C55 176.2(6) . . . .
N52 C53 C54 C58 177.7(5) . . . .
C57 C53 C54 C58 -5.2(10) . . . .
N52 N51 C55 C54 1.4(6) . . . .
Rh1 N51 C55 C54 -171.0(4) . . . .
N52 N51 C55 C56 178.1(6) . . . .
Rh1 N51 C55 C56 5.7(10) . . . .
C53 C54 C55 N51 -0.3(7) . . . .
C58 C54 C55 N51 -178.9(5) . . . .
C53 C54 C55 C56 -176.8(7) . . . .
C58 C54 C55 C56 4.6(11) . . . .
C53 C54 C58 C59 89.2(9) . . . .
C55 C54 C58 C59 -92.5(9) . . . .
C53 C54 C58 C63 -93.4(9) . . . .
C55 C54 C58 C63 84.9(9) . . . .
C63 C58 C59 C60 -0.3(14) . . . .
C54 C58 C59 C60 177.3(8) . . . .
C58 C59 C60 C61 -1.8(16) . . . .
C59 C60 C61 C62 2.7(12) . . . .
C59 C60 C61 C64 -175.3(8) . . . .
C60 C61 C62 C63 -1.8(11) . . . .
C64 C61 C62 C63 176.2(7) . . . .
C59 C58 C63 C62 1.3(13) . . . .
C54 C58 C63 C62 -176.3(7) . . . .
C61 C62 C63 C58 -0.3(13) . . . .
C62 C61 C64 O65 177.6(6) . . . .
C60 C61 C64 O65 -4.4(8) . . . .
C62 C61 C64 O66 -4.1(8) . . . .
C60 C61 C64 O66 173.8(6) . . . .
O66 C64 O65 Mn2 9.6(11) . . . .
C61 C64 O65 Mn2 -172.4(5) . . . .
O26 Mn2 O65 C64 111.1(7) 3_666 . . .
O26 Mn2 O65 C64 -68.9(7) 1_554 . . .
O45 Mn2 O65 C64 19.8(7) 1_455 . . .
O45 Mn2 O65 C64 -160.2(7) 3_765 . . .
O65 C64 O66 Mn1 -0.7(7) . . . .
C61 C64 O66 Mn1 -178.8(3) . . . .
O25 Mn1 O66 C64 69.0(4) 1_554 . . .
O45 Mn1 O66 C64 -33.5(4) 1_455 . . .
N31 Mn1 O66 C64 158.9(4) . . . .
N11 Mn1 O66 C64 -121.2(4) . . . .
O46 Mn1 O66 C64 -56.0(5) 1_455 . . .
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 0.000 0.488 1768 69 ' '
