# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aw523a
_database_code_depnum_ccdc_archive 'CCDC 2051076'
loop_
_audit_author_name
_audit_author_address
'Milosz Siczek'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_aw523a              
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE: Normal in a case of MOF structure.
;
_vrf_PLAT049_aw523a              
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.5181 Check
RESPONSE: Normal in a case of MOF structure.
;
_vrf_PLAT420_aw523a              
;
PROBLEM: D-H Bond Without Acceptor  O6       --H6       .     Please Check
RESPONSE: Suitable acceptors were in a MOF void but were not found.
;
_vrf_PLAT972_aw523a              
;
PROBLEM: Check Calcd Resid. Dens.  0.60A   From Rh1            -2.76 eA-3
RESPONSE: Very small less than 1% disorder of Rh
;
_vrf_PLAT972_aw523a_2            
;
PROBLEM: Check Calcd Resid. Dens.  0.50A   From Rh1            -2.63 eA-3
RESPONSE: Very small less than 1% disorder of Rh
;
_vrf_PLAT973_aw523a              
;
PROBLEM: Check Calcd Positive Resid. Density on       Zr1       1.65 eA-3
RESPONSE: Insufficient absorption correction
;
_vrf_PLAT972_aw523a_3            
;
PROBLEM: Check Calcd Resid. Dens.  0.90A   From Zr1            -1.55 eA-3
RESPONSE: Very small less than 1% disorder of Rh
;
# Added during the CSD deposition process: Tuesday 13 April 2021 02:31 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C97 H65 Cl N8 O38 Rh2 Zr6'
_chemical_formula_sum            'C97 H53 Cl N8 O38 Rh2 Zr6'
_chemical_formula_weight         2727.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_H-M_alt        'P 6/m m m'
_space_group_name_Hall           '-P 6 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   42.262(8)
_cell_length_b                   42.262(8)
_cell_length_c                   16.951(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     26220(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17653
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      66.71

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.518
_exptl_crystal_F_000             4026
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    2.452
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.61a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_reflns_number            121519
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.414
_diffrn_reflns_theta_max         67.159
_diffrn_reflns_theta_full        67.159
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8665
_reflns_number_gt                5711
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.61a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.61a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.61a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;     
Rh-C distances were restrained to 1.8 with sigma of 0.02
C-O  distances were restrained to 1.2 with sigma of 0.02
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8665
_refine_ls_number_parameters     200
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0964
_refine_ls_wR_factor_ref         0.3173
_refine_ls_wR_factor_gt          0.2784
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zr1 Zr 0.46632(2) 0.53368(2) 0.500000 0.0342(3) Uani 1 4 d S T P . .
Zr2 Zr 0.54182(2) 0.54182(2) 0.60343(4) 0.0418(3) Uani 1 2 d S T P . .
Rh1 Rh 0.50054(6) 0.75027(3) 1.000000 0.0878(6) Uani 1 4 d DS T P . .
Cl1 Cl 0.4382(7) 0.7191(3) 1.000000 0.069(4) Uiso 0.25 4 d S . P A 1
C12 C 0.4517(5) 0.7258(3) 1.000000 0.040(14) Uiso 0.25 4 d DS . P A 1
Cl2 Cl 0.5613(5) 0.7806(3) 1.000000 0.071(4) Uiso 0.25 4 d S . P A 2
C11 C 0.5495(5) 0.7747(3) 1.000000 0.071(4) Uiso 0.25 4 d DS . P A 2
O11 O 0.5819(7) 0.7909(4) 1.000000 0.13(2) Uiso 0.25 4 d DS . P A 2
N1 N 0.4994(3) 0.7019(2) 1.000000 0.079(3) Uani 1 2 d S T P A .
N2 N 0.5009(3) 0.75044(17) 0.8804(4) 0.073(3) Uani 1 2 d S T P A .
C1 C 0.4988(3) 0.6822(2) 0.9354(4) 0.087(3) Uani 1 1 d . . . . .
C2 C 0.4970(4) 0.6487(3) 0.9605(5) 0.125(5) Uani 1 1 d . . . . .
H2 H 0.496049 0.630099 0.927225 0.149 Uiso 1 1 calc R U . . .
C5 C 0.5012(3) 0.6935(2) 0.8568(4) 0.084(3) Uani 1 1 d . . . . .
C6 C 0.5030(3) 0.7256(2) 0.8325(4) 0.077(3) Uani 1 1 d . . . . .
C7 C 0.5065(3) 0.7370(2) 0.7521(4) 0.087(3) Uani 1 1 d . . . . .
H7 H 0.508478 0.724546 0.707328 0.104 Uiso 1 1 calc R U . . .
C51 C 0.5026(3) 0.6687(2) 0.7962(4) 0.073(3) Uani 1 1 d . . . . .
C52 C 0.4750(3) 0.6500(3) 0.7443(5) 0.081(3) Uani 1 1 d . . . . .
H52 H 0.454189 0.653050 0.745843 0.097 Uiso 1 1 calc R U . . .
C53 C 0.4762(3) 0.6261(2) 0.6884(4) 0.068(2) Uani 1 1 d . . . . .
H53 H 0.456554 0.613289 0.652576 0.082 Uiso 1 1 calc R U . . .
C54 C 0.5063(2) 0.6213(2) 0.6859(4) 0.059(2) Uani 1 1 d . . . . .
C55 C 0.5347(3) 0.6402(3) 0.7386(5) 0.086(3) Uani 1 1 d . . . . .
H55 H 0.555435 0.637099 0.738208 0.103 Uiso 1 1 calc R U . . .
C56 C 0.5322(3) 0.6636(3) 0.7919(5) 0.102(4) Uani 1 1 d . . . . .
H56 H 0.551945 0.676828 0.827326 0.123 Uiso 1 1 calc R U . . .
C57 C 0.5068(2) 0.5942(2) 0.6330(4) 0.0514(18) Uani 1 1 d . . . . .
O51 O 0.48290(13) 0.58088(12) 0.5800(2) 0.0477(11) Uani 1 1 d . . . . .
O52 O 0.53118(16) 0.58572(15) 0.6460(3) 0.0655(15) Uani 1 1 d . . . . .
O6 O 0.5574(3) 0.5245(2) 0.500000 0.080(3) Uani 1 2 d S T P . .
H6 H 0.584565 0.535800 0.499998 0.096 Uiso 1 2 calc R U P . .
O5 O 0.48380(11) 0.51620(11) 0.6028(6) 0.083(3) Uani 1 2 d S T P . .
H5 H 0.475922 0.524078 0.650958 0.100 Uiso 0.25 2 calc R U P . .
O4 O 0.5382(3) 0.5382(3) 0.7341(4) 0.087(3) Uani 1 2 d S T P . .
O3 O 0.5940(2) 0.5940(2) 0.5821(6) 0.094(3) Uani 1 2 d S T P . .
O12 O 0.4195(7) 0.7097(4) 1.000000 0.10(2) Uiso 0.25 4 d DS . P A 1
O1W O 0.4643(4) 0.5357(4) 0.7850(14) 0.135(9) Uani 0.5 2 d S T P B 2
O3W O 0.4711(6) 0.5289(6) 0.940(3) 0.246(19) Uiso 0.5 2 d S . P C 3
O2W O 0.569(2) 0.6640(19) 0.500000 0.20(3) Uiso 0.25 2 d S . P D 4


_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
Zr1 O6 2.141(8) 7_556 ?
Zr1 O6 2.141(8) 13_666 ?
Zr1 O5 2.162(7) . ?
Zr1 O5 2.162(7) 16_556 ?
Zr1 O51 2.216(4) 10_666 ?
Zr1 O51 2.216(4) 19_665 ?
Zr1 O51 2.216(4) 16_556 ?
Zr1 O51 2.216(4) . ?
Zr1 Zr2 3.5038(10) 13_666 ?
Zr1 Zr2 3.5038(10) 4_665 ?
Zr1 Zr2 3.5038(10) 16_556 ?
Zr1 Zr2 3.5039(10) . ?
Zr2 O6 2.127(4) . ?
Zr2 O6 2.127(4) 7_556 ?
Zr2 O5 2.128(4) 4_665 ?
Zr2 O5 2.129(4) . ?
Zr2 O4 2.220(8) . ?
Zr2 O3 2.234(9) . ?
Zr2 O52 2.236(4) . ?
Zr2 O52 2.236(4) 22 ?
Zr2 Zr2 3.5064(15) 16_556 ?
Zr2 Zr2 3.5349(18) 4_665 ?
Rh1 C12 1.788(19) . ?
Rh1 C11 1.792(19) . ?
Rh1 N1 2.018(7) 21_565 ?
Rh1 N1 2.018(7) . ?
Rh1 N2 2.027(7) 16_557 ?
Rh1 N2 2.027(7) . ?
Rh1 Cl2 2.22(2) . ?
Rh1 Cl1 2.28(3) . ?
Cl1 O12 0.68(3) . ?
C12 O12 1.18(2) . ?
Cl2 O11 0.75(3) . ?
C11 O11 1.18(2) . ?
N1 C1 1.370(8) 16_557 ?
N1 C1 1.370(8) . ?
N2 C6 1.366(8) 21_565 ?
N2 C6 1.366(8) . ?
C1 C5 1.401(10) . ?
C1 C2 1.446(10) . ?
C2 C2 1.339(16) 16_557 ?
C2 H2 0.9500 . ?
C5 C6 1.384(10) . ?
C5 C51 1.489(10) . ?
C6 C7 1.429(10) . ?
C7 C7 1.374(15) 21_565 ?
C7 H7 0.9500 . ?
C51 C52 1.358(12) . ?
C51 C56 1.372(13) . ?
C52 C53 1.405(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(11) . ?
C54 C57 1.461(9) . ?
C55 C56 1.382(11) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 O51 1.254(8) . ?
C57 O52 1.270(8) . ?
O6 H6 1.0000 . ?
O5 H5 1.0000 . ?

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
O6 Zr1 O6 107.8(5) 7_556 13_666 ?
O6 Zr1 O5 69.57(19) 7_556 . ?
O6 Zr1 O5 69.57(19) 13_666 . ?
O6 Zr1 O5 69.57(19) 7_556 16_556 ?
O6 Zr1 O5 69.57(19) 13_666 16_556 ?
O5 Zr1 O5 107.4(5) . 16_556 ?
O6 Zr1 O51 142.12(12) 7_556 10_666 ?
O6 Zr1 O51 78.9(2) 13_666 10_666 ?
O5 Zr1 O51 142.42(13) . 10_666 ?
O5 Zr1 O51 78.8(2) 16_556 10_666 ?
O6 Zr1 O51 142.12(12) 7_556 19_665 ?
O6 Zr1 O51 78.9(2) 13_666 19_665 ?
O5 Zr1 O51 78.8(2) . 19_665 ?
O5 Zr1 O51 142.42(13) 16_556 19_665 ?
O51 Zr1 O51 75.5(2) 10_666 19_665 ?
O6 Zr1 O51 78.9(2) 7_556 16_556 ?
O6 Zr1 O51 142.12(12) 13_666 16_556 ?
O5 Zr1 O51 142.42(13) . 16_556 ?
O5 Zr1 O51 78.8(2) 16_556 16_556 ?
O51 Zr1 O51 74.9(3) 10_666 16_556 ?
O51 Zr1 O51 119.3(2) 19_665 16_556 ?
O6 Zr1 O51 78.9(2) 7_556 . ?
O6 Zr1 O51 142.12(12) 13_666 . ?
O5 Zr1 O51 78.8(2) . . ?
O5 Zr1 O51 142.43(13) 16_556 . ?
O51 Zr1 O51 119.3(2) 10_666 . ?
O51 Zr1 O51 74.9(3) 19_665 . ?
O51 Zr1 O51 75.5(2) 16_556 . ?
O6 Zr1 Zr2 89.6(2) 7_556 13_666 ?
O6 Zr1 Zr2 34.69(13) 13_666 13_666 ?
O5 Zr1 Zr2 89.2(2) . 13_666 ?
O5 Zr1 Zr2 34.92(13) 16_556 13_666 ?
O51 Zr1 Zr2 75.10(11) 10_666 13_666 ?
O51 Zr1 Zr2 110.81(13) 19_665 13_666 ?
O51 Zr1 Zr2 110.88(11) 16_556 13_666 ?
O51 Zr1 Zr2 165.65(12) . 13_666 ?
O6 Zr1 Zr2 89.6(2) 7_556 4_665 ?
O6 Zr1 Zr2 34.69(13) 13_666 4_665 ?
O5 Zr1 Zr2 34.93(13) . 4_665 ?
O5 Zr1 Zr2 89.2(2) 16_556 4_665 ?
O51 Zr1 Zr2 110.81(13) 10_666 4_665 ?
O51 Zr1 Zr2 75.10(11) 19_665 4_665 ?
O51 Zr1 Zr2 165.64(12) 16_556 4_665 ?
O51 Zr1 Zr2 110.88(11) . 4_665 ?
Zr2 Zr1 Zr2 60.05(3) 13_666 4_665 ?
O6 Zr1 Zr2 34.69(13) 7_556 16_556 ?
O6 Zr1 Zr2 89.6(2) 13_666 16_556 ?
O5 Zr1 Zr2 89.2(2) . 16_556 ?
O5 Zr1 Zr2 34.92(13) 16_556 16_556 ?
O51 Zr1 Zr2 110.88(11) 10_666 16_556 ?
O51 Zr1 Zr2 165.64(12) 19_665 16_556 ?
O51 Zr1 Zr2 75.10(11) 16_556 16_556 ?
O51 Zr1 Zr2 110.81(13) . 16_556 ?
Zr2 Zr1 Zr2 60.59(3) 13_666 16_556 ?
Zr2 Zr1 Zr2 90.55(3) 4_665 16_556 ?
O6 Zr1 Zr2 34.69(13) 7_556 . ?
O6 Zr1 Zr2 89.6(2) 13_666 . ?
O5 Zr1 Zr2 34.93(13) . . ?
O5 Zr1 Zr2 89.2(2) 16_556 . ?
O51 Zr1 Zr2 165.65(12) 10_666 . ?
O51 Zr1 Zr2 110.88(11) 19_665 . ?
O51 Zr1 Zr2 110.81(13) 16_556 . ?
O51 Zr1 Zr2 75.10(11) . . ?
Zr2 Zr1 Zr2 90.55(3) 13_666 . ?
Zr2 Zr1 Zr2 60.59(3) 4_665 . ?
Zr2 Zr1 Zr2 60.05(3) 16_556 . ?
O6 Zr2 O6 68.9(3) . 7_556 ?
O6 Zr2 O5 70.5(3) . 4_665 ?
O6 Zr2 O5 107.2(4) 7_556 4_665 ?
O6 Zr2 O5 107.2(4) . . ?
O6 Zr2 O5 70.5(3) 7_556 . ?
O5 Zr2 O5 67.7(4) 4_665 . ?
O6 Zr2 O4 145.20(16) . . ?
O6 Zr2 O4 145.20(16) 7_556 . ?
O5 Zr2 O4 87.0(3) 4_665 . ?
O5 Zr2 O4 87.0(3) . . ?
O6 Zr2 O3 83.3(4) . . ?
O6 Zr2 O3 83.3(4) 7_556 . ?
O5 Zr2 O3 144.95(17) 4_665 . ?
O5 Zr2 O3 144.94(16) . . ?
O4 Zr2 O3 103.3(4) . . ?
O6 Zr2 O52 141.0(2) . . ?
O6 Zr2 O52 76.5(2) 7_556 . ?
O5 Zr2 O52 139.5(2) 4_665 . ?
O5 Zr2 O52 76.4(3) . . ?
O4 Zr2 O52 72.51(17) . . ?
O3 Zr2 O52 75.1(2) . . ?
O6 Zr2 O52 76.5(2) . 22 ?
O6 Zr2 O52 141.0(2) 7_556 22 ?
O5 Zr2 O52 76.4(3) 4_665 22 ?
O5 Zr2 O52 139.5(2) . 22 ?
O4 Zr2 O52 72.51(17) . 22 ?
O3 Zr2 O52 75.1(2) . 22 ?
O52 Zr2 O52 126.4(3) . 22 ?
O6 Zr2 Zr1 35.0(2) . 13_666 ?
O6 Zr2 Zr1 88.7(2) 7_556 13_666 ?
O5 Zr2 Zr1 35.6(2) 4_665 13_666 ?
O5 Zr2 Zr1 88.3(2) . 13_666 ?
O4 Zr2 Zr1 117.67(17) . 13_666 ?
O3 Zr2 Zr1 114.62(18) . 13_666 ?
O52 Zr2 Zr1 161.50(13) . 13_666 ?
O52 Zr2 Zr1 72.06(13) 22 13_666 ?
O6 Zr2 Zr1 88.7(2) . . ?
O6 Zr2 Zr1 35.0(2) 7_556 . ?
O5 Zr2 Zr1 88.3(2) 4_665 . ?
O5 Zr2 Zr1 35.6(2) . . ?
O4 Zr2 Zr1 117.67(17) . . ?
O3 Zr2 Zr1 114.62(18) . . ?
O52 Zr2 Zr1 72.06(13) . . ?
O52 Zr2 Zr1 161.50(13) 22 . ?
Zr1 Zr2 Zr1 89.44(3) 13_666 . ?
O6 Zr2 Zr2 34.48(17) . 16_556 ?
O6 Zr2 Zr2 34.48(17) 7_556 16_556 ?
O5 Zr2 Zr2 89.7(3) 4_665 16_556 ?
O5 Zr2 Zr2 89.7(3) . 16_556 ?
O4 Zr2 Zr2 176.0(3) . 16_556 ?
O3 Zr2 Zr2 80.7(3) . 16_556 ?
O52 Zr2 Zr2 108.84(13) . 16_556 ?
O52 Zr2 Zr2 108.84(13) 22 16_556 ?
Zr1 Zr2 Zr2 59.974(14) 13_666 16_556 ?
Zr1 Zr2 Zr2 59.976(14) . 16_556 ?
O6 Zr2 Zr2 89.0(3) . 4_665 ?
O6 Zr2 Zr2 89.0(3) 7_556 4_665 ?
O5 Zr2 Zr2 33.85(17) 4_665 4_665 ?
O5 Zr2 Zr2 33.86(17) . 4_665 ?
O4 Zr2 Zr2 86.0(3) . 4_665 ?
O3 Zr2 Zr2 170.7(3) . 4_665 ?
O52 Zr2 Zr2 108.32(16) . 4_665 ?
O52 Zr2 Zr2 108.32(16) 22 4_665 ?
Zr1 Zr2 Zr2 59.704(15) 13_666 4_665 ?
Zr1 Zr2 Zr2 59.706(15) . 4_665 ?
Zr2 Zr2 Zr2 90.0 16_556 4_665 ?
C12 Rh1 N1 88.8(4) . 21_565 ?
C12 Rh1 N1 88.8(4) . . ?
C11 Rh1 N1 91.2(4) . . ?
N1 Rh1 N1 177.5(7) 21_565 . ?
C12 Rh1 N2 90.3(4) . 16_557 ?
N1 Rh1 N2 90.005(8) 21_565 16_557 ?
N1 Rh1 N2 90.010(7) . 16_557 ?
C12 Rh1 N2 90.3(4) . . ?
C11 Rh1 N2 89.7(4) . . ?
N1 Rh1 N2 90.007(8) 21_565 . ?
N1 Rh1 N2 90.007(7) . . ?
N2 Rh1 N2 179.3(8) 16_557 . ?
C11 Rh1 Cl2 0.0(6) . . ?
N1 Rh1 Cl2 91.2(4) 21_565 . ?
N1 Rh1 Cl2 91.2(4) . . ?
N2 Rh1 Cl2 89.7(3) 16_557 . ?
N2 Rh1 Cl2 89.7(4) . . ?
C12 Rh1 Cl1 0.0(7) . . ?
N1 Rh1 Cl1 88.8(4) 21_565 . ?
N1 Rh1 Cl1 88.8(4) . . ?
N2 Rh1 Cl1 90.3(4) 16_557 . ?
N2 Rh1 Cl1 90.3(4) . . ?
O12 Cl1 Rh1 180(4) . . ?
O12 C12 Rh1 180.0(13) . . ?
O11 Cl2 Rh1 180(2) . . ?
O11 C11 Rh1 180.0(18) . . ?
Cl2 O11 C11 0.0(17) . . ?
C1 N1 C1 106.2(8) 16_557 . ?
C1 N1 Rh1 126.9(4) 16_557 . ?
C1 N1 Rh1 126.9(4) . . ?
C6 N2 C6 106.6(8) 21_565 . ?
C6 N2 Rh1 126.6(4) 21_565 . ?
C6 N2 Rh1 126.6(4) . . ?
N1 C1 C5 125.2(7) . . ?
N1 C1 C2 109.7(6) . . ?
C5 C1 C2 125.0(7) . . ?
C2 C2 C1 107.2(4) 16_557 . ?
C2 C2 H2 126.4 16_557 . ?
C1 C2 H2 126.4 . . ?
C6 C5 C1 125.2(7) . . ?
C6 C5 C51 118.8(7) . . ?
C1 C5 C51 116.0(7) . . ?
N2 C6 C5 125.7(7) . . ?
N2 C6 C7 110.1(6) . . ?
C5 C6 C7 124.1(7) . . ?
C7 C7 C6 106.6(4) 21_565 . ?
C7 C7 H7 126.7 21_565 . ?
C6 C7 H7 126.7 . . ?
C52 C51 C56 117.4(7) . . ?
C52 C51 C5 122.1(9) . . ?
C56 C51 C5 120.4(9) . . ?
C51 C52 C53 121.7(8) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.1 . . ?
C54 C53 C52 119.6(8) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 119.3(7) . . ?
C55 C54 C57 120.1(7) . . ?
C53 C54 C57 120.4(7) . . ?
C56 C55 C54 118.8(9) . . ?
C56 C55 H55 120.6 . . ?
C54 C55 H55 120.6 . . ?
C51 C56 C55 123.2(9) . . ?
C51 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
O51 C57 O52 125.6(6) . . ?
O51 C57 C54 118.0(6) . . ?
O52 C57 C54 116.4(6) . . ?
C57 O51 Zr1 131.6(4) . . ?
C57 O52 Zr2 135.0(4) . . ?
Zr2 O6 Zr2 111.0(3) . 16_556 ?
Zr2 O6 Zr1 110.4(3) . 13_666 ?
Zr2 O6 Zr1 110.3(3) 16_556 13_666 ?
Zr2 O6 H6 108.3 . . ?
Zr2 O6 H6 108.3 16_556 . ?
Zr1 O6 H6 108.3 13_666 . ?
Zr2 O5 Zr2 112.3(4) 4_665 . ?
Zr2 O5 Zr1 109.5(3) 4_665 . ?
Zr2 O5 Zr1 109.5(3) . . ?
Zr2 O5 H5 108.5 4_665 . ?
Zr2 O5 H5 108.5 . . ?
Zr1 O5 H5 108.5 . . ?
Cl1 O12 C12 0.0(11) . . ?

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
C1 N1 C1 C5 -176.1(7) 16_557 . . . ?
Rh1 N1 C1 C5 4(2) . . . . ?
C1 N1 C1 C2 1.4(18) 16_557 . . . ?
Rh1 N1 C1 C2 -178.5(9) . . . . ?
N1 C1 C2 C2 -0.9(11) . . . 16_557 ?
C5 C1 C2 C2 176.7(10) . . . 16_557 ?
N1 C1 C5 C6 -3(2) . . . . ?
C2 C1 C5 C6 -179.9(13) . . . . ?
N1 C1 C5 C51 176.0(12) . . . . ?
C2 C1 C5 C51 -1.2(18) . . . . ?
C6 N2 C6 C5 -178.7(7) 21_565 . . . ?
Rh1 N2 C6 C5 7.6(19) . . . . ?
C6 N2 C6 C7 0.1(17) 21_565 . . . ?
Rh1 N2 C6 C7 -173.7(9) . . . . ?
C1 C5 C6 N2 -3(2) . . . . ?
C51 C5 C6 N2 177.9(11) . . . . ?
C1 C5 C6 C7 178.0(12) . . . . ?
C51 C5 C6 C7 -0.7(18) . . . . ?
N2 C6 C7 C7 0.0(10) . . . 21_565 ?
C5 C6 C7 C7 178.8(10) . . . 21_565 ?
C6 C5 C51 C52 -68.8(14) . . . . ?
C1 C5 C51 C52 112.4(11) . . . . ?
C6 C5 C51 C56 112.4(12) . . . . ?
C1 C5 C51 C56 -66.5(14) . . . . ?
C56 C51 C52 C53 0.2(14) . . . . ?
C5 C51 C52 C53 -178.6(8) . . . . ?
C51 C52 C53 C54 0.2(14) . . . . ?
C52 C53 C54 C55 0.0(13) . . . . ?
C52 C53 C54 C57 174.6(8) . . . . ?
C53 C54 C55 C56 -0.6(15) . . . . ?
C57 C54 C55 C56 -175.3(9) . . . . ?
C52 C51 C56 C55 -0.9(16) . . . . ?
C5 C51 C56 C55 178.0(10) . . . . ?
C54 C55 C56 C51 1.1(17) . . . . ?
C55 C54 C57 O51 -171.8(8) . . . . ?
C53 C54 C57 O51 13.6(12) . . . . ?
C55 C54 C57 O52 9.6(12) . . . . ?
C53 C54 C57 O52 -165.0(8) . . . . ?
O52 C57 O51 Zr1 10.1(12) . . . . ?
C54 C57 O51 Zr1 -168.4(5) . . . . ?
O51 C57 O52 Zr2 -10.2(13) . . . . ?
C54 C57 O52 Zr2 168.2(5) . . . . ?

_refine_diff_density_max         1.586
_refine_diff_density_min         -3.044
_refine_diff_density_rms         0.202

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aww516a
_database_code_depnum_ccdc_archive 'CCDC 2051075'
loop_
_audit_author_name
_audit_author_address
'Milosz Siczek'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_aww516a             
;
PROBLEM: Check Calcd Positive Resid. Density on        Rh       3.27 eA-3
RESPONSE: Caused by insufficient absorption correction.
;
_vrf_RINTA01_aww516a             
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal was a very thin plate with dimensions 0.49 x 0.03 x 0.01 giving a very weak diffraction. The crystals, despite the use of protective oil, decomposed very quickly before being put on the diffractometer. Different kinds of crystals also from other solvents were measured to obtain the best data. The data presented is the best that could be obtained.
;
_vrf_PLAT020_aww516a             
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.244 Report
RESPONSE: The crystal was a very thin plate with dimensions 0.49 x 0.03 x 0.01 giving a very weak diffraction. The crystals, despite the use of protective oil, decomposed very quickly before being put on the diffractometer. Different kinds of crystals also from other solvents  were measured to obtain the best data. The data presented is the best  that could be obtained.
;
_vrf_PLAT026_aww516a             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        36% Check
RESPONSE: The crystal was a very thin plate with dimensions 0.49 x 0.03 x 0.01 giving a very weak diffraction. The crystals, despite the use of protective oil, decomposed very quickly before being put on the diffractometer. Different kinds of  crystals also from other solvents were measured to obtain the best data. The data presented is the best that could be obtained.
;
_vrf_PLAT084_aww516a             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: The crystal was a very thin plate with dimensions 0.49 x 0.03 x 0.01 giving a very weak diffraction. The crystals, despite the use of protective oil, decomposed very quickly before being put on the diffractometer. Different kinds of  crystals also from other solvents were measured to obtain the best data. The data presented is the best that could be obtained.
;
# Added during the CSD deposition process: Tuesday 13 April 2021 02:39 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H36 N4 O12 Rh2, 0.3(C H Cl3)'
_chemical_formula_sum            'C56.30 H36.30 Cl0.90 N4 O12 Rh2'
_chemical_formula_weight         1198.52

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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.301(2)
_cell_length_b                   29.369(6)
_cell_length_c                   10.680(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.88(2)
_cell_angle_gamma                90
_cell_volume                     3122.7(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1628
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      21.40

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             1207
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.623
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'KUMA KM4  with Sapphire CCD detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20754
_diffrn_reflns_av_unetI/netI     0.2932
_diffrn_reflns_av_R_equivalents  0.2437
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.774
_diffrn_reflns_theta_max         27.906
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6938
_reflns_number_gt                2486
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
 
The crystal was a very thin plate with dimensions 
0.49 x 0.03 x 0.01 giving a very weak diffraction. The crystals,
despite the use of protective oil, decomposed very quickly before being 
put on the diffractometer. Different kinds of  crystals also from other 
solvents were measured to obtain the best data. The data presented is the
best that could be obtained.
;

_computing_data_collection       
'CrysAlis CCD 1.171.13(Oxford Diffraction ,2003)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond, Crystal Impact'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          
;           
Cl-Cl distances in dichloromethane were restrained to 2.8 with
with sigma of 0.01 
C-Cl distances in dichloromethane were restrained to 1.7 with
 sigma of 0.01
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1790P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6938
_refine_ls_number_parameters     351
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.2728
_refine_ls_R_factor_gt           0.1312
_refine_ls_wR_factor_ref         0.4174
_refine_ls_wR_factor_gt          0.3121
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh 1.11281(11) 0.50263(4) 0.62435(10) 0.0345(4) Uani 1 1 d . . . . .
C11 C 1.0593(14) 0.5328(5) 0.7561(14) 0.0422(13) Uani 1 1 d . . . . .
O11 O 1.0316(9) 0.5510(3) 0.8389(9) 0.0422(13) Uani 1 1 d . . . . .
C12 C 1.2349(15) 0.5502(5) 0.6202(14) 0.0422(13) Uani 1 1 d . . . . .
O12 O 1.3105(10) 0.5765(3) 0.6274(9) 0.0422(13) Uani 1 1 d . . . . .
N1 N 1.1778(10) 0.4652(3) 0.4863(9) 0.025(2) Uani 1 1 d . . . . .
N2 N 0.9946(12) 0.4470(3) 0.6357(11) 0.036(3) Uani 1 1 d . . . . .
C1 C 1.2395(13) 0.4810(5) 0.3894(13) 0.034(3) Uani 1 1 d . . . . .
C2 C 1.3179(13) 0.4435(4) 0.3562(14) 0.035(3) Uani 1 1 d . . . . .
H2 H 1.372629 0.444299 0.296855 0.042 Uiso 1 1 calc R U . . .
C3 C 1.2968(16) 0.4079(5) 0.4265(13) 0.042(4) Uani 1 1 d . . . . .
H3 H 1.334620 0.378499 0.424865 0.051 Uiso 1 1 calc R U . . .
C4 C 1.2081(14) 0.4208(4) 0.5050(12) 0.033(3) Uani 1 1 d . . . . .
C5 C 1.1567(14) 0.3936(4) 0.5849(13) 0.034(3) Uani 1 1 d . . . . .
C6 C 1.0480(14) 0.4034(4) 0.6365(12) 0.034(3) Uani 1 1 d . . . . .
C7 C 0.9658(15) 0.3723(5) 0.6876(14) 0.042(4) Uani 1 1 d . . . . .
H7 H 0.981797 0.340660 0.703013 0.050 Uiso 1 1 calc R U . . .
C8 C 0.8613(16) 0.3966(4) 0.7096(15) 0.047(4) Uani 1 1 d . . . . .
H8 H 0.790483 0.385047 0.742448 0.057 Uiso 1 1 calc R U . . .
C9 C 0.8778(15) 0.4417(5) 0.6747(14) 0.0422(13) Uani 1 1 d . . . . .
C10 C 0.7776(15) 0.4759(5) 0.6742(14) 0.0422(13) Uani 1 1 d . . . . .
O51 O 1.4611(12) 0.2037(3) 0.7629(12) 0.064(3) Uani 1 1 d . . . . .
O52 O 1.3574(14) 0.1831(4) 0.5558(12) 0.076(4) Uani 1 1 d . . . . .
C51 C 1.2106(14) 0.3444(5) 0.6033(15) 0.041(4) Uani 1 1 d . . . . .
C52 C 1.1807(17) 0.3143(6) 0.5019(15) 0.058(5) Uani 1 1 d . . . . .
H52 H 1.121240 0.323165 0.422034 0.069 Uiso 1 1 calc R U . . .
C53 C 1.2364(18) 0.2712(5) 0.5148(16) 0.060(5) Uani 1 1 d . . . . .
H53 H 1.217492 0.250999 0.442992 0.072 Uiso 1 1 calc R U . . .
C54 C 1.3184(15) 0.2577(4) 0.6303(16) 0.043(4) Uani 1 1 d . . . . .
C55 C 1.3409(16) 0.2879(4) 0.7378(14) 0.047(4) Uani 1 1 d . . . . .
H55 H 1.390239 0.278068 0.821185 0.057 Uiso 1 1 calc R U . . .
C56 C 1.2922(18) 0.3300(4) 0.7202(15) 0.056(5) Uani 1 1 d . . . . .
H56 H 1.314245 0.350902 0.790473 0.067 Uiso 1 1 calc R U . . .
C57 C 1.3797(18) 0.2118(5) 0.6419(18) 0.055(4) Uani 1 1 d . . . . .
C58 C 1.532(2) 0.1609(6) 0.784(2) 0.080(6) Uani 1 1 d . . . . .
H58A H 1.566749 0.155734 0.877721 0.120 Uiso 1 1 calc R U . . .
H58B H 1.607565 0.161800 0.743854 0.120 Uiso 1 1 calc R U . . .
H58C H 1.471164 0.136152 0.746280 0.120 Uiso 1 1 calc R U . . .
O101 O 0.2850(10) 0.4326(3) 0.9222(10) 0.042(2) Uani 1 1 d . . . . .
O102 O 0.4502(10) 0.4345(3) 1.1112(9) 0.039(2) Uani 1 1 d . . . . .
C101 C 0.6820(13) 0.4654(5) 0.7550(12) 0.033(3) Uani 1 1 d . . . . .
C102 C 0.7366(15) 0.4567(5) 0.8847(16) 0.044(4) Uani 1 1 d . . . . .
H102 H 0.830993 0.456565 0.921216 0.053 Uiso 1 1 calc R U . . .
C103 C 0.6452(15) 0.4479(4) 0.9613(14) 0.039(4) Uani 1 1 d . . . . .
H103 H 0.679632 0.443234 1.051766 0.047 Uiso 1 1 calc R U . . .
C104 C 0.5066(13) 0.4460(4) 0.9082(12) 0.030(3) Uani 1 1 d . . . . .
C105 C 0.4588(14) 0.4545(5) 0.7772(14) 0.038(3) Uani 1 1 d . . . . .
H105 H 0.365104 0.452853 0.737768 0.046 Uiso 1 1 calc R U . . .
C106 C 0.5473(14) 0.4653(5) 0.7023(13) 0.038(3) Uani 1 1 d . . . . .
H106 H 0.512782 0.472704 0.613411 0.046 Uiso 1 1 calc R U . . .
C107 C 0.4123(16) 0.4367(4) 0.9953(15) 0.038(4) Uani 1 1 d . . . . .
C108 C 0.1932(16) 0.4247(6) 0.9974(16) 0.058(5) Uani 1 1 d . . . . .
H10A H 0.197691 0.449805 1.058752 0.087 Uiso 1 1 calc R U . . .
H10B H 0.215879 0.396061 1.045255 0.087 Uiso 1 1 calc R U . . .
H10C H 0.102054 0.422646 0.940582 0.087 Uiso 1 1 calc R U . . .
C1R C 0.918(4) 0.2056(14) 0.579(5) 0.018(11) Uiso 0.05 1 d D . P A 1
H1R H 0.928261 0.224490 0.503956 0.022 Uiso 0.05 1 calc R U P A 1
Cl1 Cl 0.905(6) 0.2415(19) 0.700(7) 0.05(2) Uiso 0.05 1 d D . P A 1
Cl2 Cl 0.777(4) 0.1736(17) 0.528(5) 0.024(12) Uiso 0.05 1 d D . P A 1
Cl3 Cl 1.056(4) 0.172(2) 0.626(7) 0.048(19) Uiso 0.05 1 d D . P A 1
C2R C 0.781(6) 0.2452(18) 0.589(5) 0.018(11) Uiso 0.05 1 d D . P B 2
H2R H 0.793687 0.267344 0.522259 0.022 Uiso 0.05 1 calc R U P B 2
Cl4 Cl 0.726(5) 0.2746(15) 0.703(5) 0.018(11) Uiso 0.05 1 d D . P B 2
Cl5 Cl 0.665(7) 0.206(2) 0.515(7) 0.08(3) Uiso 0.05 1 d D . P B 2
Cl6 Cl 0.931(6) 0.220(3) 0.656(10) 0.09(3) Uiso 0.05 1 d D . P B 2
C3R C 0.843(6) 0.2429(19) 0.621(6) 0.018(11) Uiso 0.05 1 d D . P C 3
H3R H 0.892453 0.269234 0.596318 0.022 Uiso 0.05 1 calc R U P C 3
Cl7 Cl 0.918(6) 0.194(2) 0.589(8) 0.06(2) Uiso 0.05 1 d D . P C 3
Cl8 Cl 0.853(11) 0.247(4) 0.782(6) 0.15(6) Uiso 0.05 1 d D . P C 3
Cl9 Cl 0.681(5) 0.246(2) 0.533(6) 0.036(16) Uiso 0.05 1 d D . P C 3


_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
Rh C11 1.862(15) . ?
Rh C12 1.887(15) . ?
Rh N2 2.060(12) . ?
Rh N1 2.082(10) . ?
Rh Rh 3.051(2) 3_766 ?
C11 O11 1.130(16) . ?
C12 O12 1.087(15) . ?
N1 C4 1.345(16) . ?
N1 C1 1.424(16) . ?
N2 C9 1.379(19) . ?
N2 C6 1.391(16) . ?
C1 C10 1.42(2) 3_766 ?
C1 C2 1.462(18) . ?
C2 C3 1.338(18) . ?
C3 C4 1.440(19) . ?
C4 C5 1.370(18) . ?
C5 C6 1.40(2) . ?
C5 C51 1.543(18) . ?
C6 C7 1.445(19) . ?
C7 C8 1.361(19) . ?
C8 C9 1.400(19) . ?
C9 C10 1.44(2) . ?
C10 C101 1.499(19) . ?
O51 C57 1.37(2) . ?
O51 C58 1.444(17) . ?
O52 C57 1.224(18) . ?
C51 C52 1.37(2) . ?
C51 C56 1.38(2) . ?
C52 C53 1.38(2) . ?
C53 C54 1.36(2) . ?
C54 C55 1.421(19) . ?
C54 C57 1.482(19) . ?
C55 C56 1.331(18) . ?
O101 C107 1.348(17) . ?
O101 C108 1.409(17) . ?
O102 C107 1.199(17) . ?
C101 C106 1.357(17) . ?
C101 C102 1.38(2) . ?
C102 C103 1.42(2) . ?
C103 C104 1.396(18) . ?
C104 C105 1.381(19) . ?
C104 C107 1.533(19) . ?
C105 C106 1.394(19) . ?
C1R Cl2 1.699(10) . ?
C1R Cl3 1.700(10) . ?
C1R Cl1 1.699(10) . ?
C2R Cl6 1.701(10) . ?
C2R Cl5 1.701(10) . ?
C2R Cl4 1.698(10) . ?
C3R Cl9 1.699(10) . ?
C3R Cl8 1.699(10) . ?
C3R Cl7 1.699(10) . ?

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
C11 Rh C12 89.7(6) . . ?
C11 Rh N2 92.2(5) . . ?
C12 Rh N2 174.8(6) . . ?
C11 Rh N1 176.0(5) . . ?
C12 Rh N1 92.1(5) . . ?
N2 Rh N1 85.7(4) . . ?
C11 Rh Rh 112.0(4) . 3_766 ?
C12 Rh Rh 112.3(4) . 3_766 ?
N2 Rh Rh 71.4(3) . 3_766 ?
N1 Rh Rh 70.6(3) . 3_766 ?
O11 C11 Rh 177.4(13) . . ?
O12 C12 Rh 174.3(13) . . ?
C4 N1 C1 107.1(10) . . ?
C4 N1 Rh 120.7(8) . . ?
C1 N1 Rh 128.9(8) . . ?
C9 N2 C6 105.7(11) . . ?
C9 N2 Rh 132.9(9) . . ?
C6 N2 Rh 119.4(9) . . ?
N1 C1 C10 127.7(12) . 3_766 ?
N1 C1 C2 108.0(12) . . ?
C10 C1 C2 124.2(13) 3_766 . ?
C3 C2 C1 105.8(13) . . ?
C2 C3 C4 109.9(13) . . ?
N1 C4 C5 123.1(13) . . ?
N1 C4 C3 109.0(11) . . ?
C5 C4 C3 127.9(13) . . ?
C4 C5 C6 127.0(12) . . ?
C4 C5 C51 116.2(13) . . ?
C6 C5 C51 116.1(12) . . ?
N2 C6 C5 122.8(11) . . ?
N2 C6 C7 108.4(13) . . ?
C5 C6 C7 128.6(13) . . ?
C8 C7 C6 107.4(13) . . ?
C7 C8 C9 107.2(15) . . ?
N2 C9 C8 111.2(14) . . ?
N2 C9 C10 127.0(13) . . ?
C8 C9 C10 121.7(14) . . ?
C1 C10 C9 128.5(14) 3_766 . ?
C1 C10 C101 116.0(13) 3_766 . ?
C9 C10 C101 115.5(13) . . ?
C57 O51 C58 117.6(13) . . ?
C52 C51 C56 118.6(13) . . ?
C52 C51 C5 120.2(14) . . ?
C56 C51 C5 121.2(13) . . ?
C51 C52 C53 120.6(15) . . ?
C54 C53 C52 120.1(14) . . ?
C53 C54 C55 118.9(13) . . ?
C53 C54 C57 119.5(14) . . ?
C55 C54 C57 121.5(15) . . ?
C56 C55 C54 119.3(14) . . ?
C55 C56 C51 122.2(13) . . ?
O52 C57 O51 122.8(14) . . ?
O52 C57 C54 124.7(16) . . ?
O51 C57 C54 112.4(14) . . ?
C107 O101 C108 112.3(12) . . ?
C106 C101 C102 121.7(13) . . ?
C106 C101 C10 121.0(12) . . ?
C102 C101 C10 117.3(13) . . ?
C101 C102 C103 116.9(14) . . ?
C104 C103 C102 122.3(13) . . ?
C105 C104 C103 117.7(13) . . ?
C105 C104 C107 122.1(13) . . ?
C103 C104 C107 120.1(12) . . ?
C104 C105 C106 120.4(13) . . ?
C101 C106 C105 120.8(12) . . ?
O102 C107 O101 127.1(14) . . ?
O102 C107 C104 123.1(14) . . ?
O101 C107 C104 109.7(12) . . ?
Cl2 C1R Cl3 110.9(9) . . ?
Cl2 C1R Cl1 110.9(9) . . ?
Cl3 C1R Cl1 110.9(9) . . ?
Cl6 C2R Cl5 110.7(9) . . ?
Cl6 C2R Cl4 110.8(9) . . ?
Cl5 C2R Cl4 110.9(9) . . ?
Cl9 C3R Cl8 110.9(9) . . ?
Cl9 C3R Cl7 111.0(9) . . ?
Cl8 C3R Cl7 110.9(9) . . ?

_refine_diff_density_max         2.468
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.214

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aww392a
_database_code_depnum_ccdc_archive 'CCDC 2051077'
loop_
_audit_author_name
_audit_author_address
'Milosz Siczek'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C219 H124 Cl3 N12 O35 Rh3 Zr6, 28(H2 O)'
_chemical_formula_sum            'C219 H124.00 Cl3 N12 O62 Rh3 Zr6'
_chemical_formula_weight         4877.99

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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'

_cell_length_a                   25.388(3)
_cell_length_b                   25.388(3)
_cell_length_c                   25.388(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16364(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21757
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      35.78

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.495
_exptl_crystal_F_000             2444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    0.206
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            47220
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.794
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3663
_reflns_number_gt                2867
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          
;      
The part of porphyrin ligand is disordered over two (three by symmetry) 
positions. These groups have been modelled using partial occupancy with the 
occupancy fixed at 0.4 and 0.3. 
The Rh atom was refined as disordered over two (three by symmetry) positions,
but only ligands (Cl and CO) coordinated to highest occupied Rh were found.   
  
Rh-C distances were restrained to 1.8 with sigma of 0.02
C-O  distances were restrained to 1.2 with sigma of 0.02

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1571P)²+27.5877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3663
_refine_ls_number_parameters     133
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0901
_refine_ls_wR_factor_ref         0.3109
_refine_ls_wR_factor_gt          0.2518
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.234
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Rh1 Rh 0.500000 0.500000 0.000000 0.31(2) Uani 0.3333 16 d DS T P A .
Cl1 Cl 0.500000 0.500000 0.0870(8) 0.124(14) Uiso 0.1666 8 d DS . P . .
O11 O 0.500000 0.500000 0.1182(4) 0.085(19) Uiso 0.1666 8 d DS . P A .
C11 C 0.500000 0.500000 0.0709(4) 0.08(4) Uiso 0.1666 8 d DS . P A .
Rh2 Rh 0.500000 0.500000 0.0582(8) 0.283(10) Uiso 0.3334 8 d S . P A .
C95 C 0.87601(19) 0.87601(19) 0.000000 0.0395(15) Uani 1 4 d S T P A .
O15 O 0.92359(13) 0.85977(13) 0.000000 0.0354(7) Uani 1 2 d S T P A .
Zr1 Zr 1.000000 0.90212(3) 0.000000 0.0224(3) Uani 1 8 d S T P . .
C1A C 0.5422(6) 0.6125(6) 0.000000 0.046(3) Uiso 0.4 2 d S . P A 1
C2A C 0.5267(6) 0.6665(6) 0.000000 0.048(3) Uiso 0.4 2 d S . P A 1
H2A H 0.549265 0.696330 0.000000 0.057 Uiso 0.4 2 calc R U P A 1
C5A C 0.5957(6) 0.5957(6) 0.000000 0.044(4) Uiso 0.4 4 d S . P A 1
C15A C 0.6378(6) 0.6378(6) 0.000000 0.045(4) Uiso 0.4 4 d S . P A 1
C25A C 0.6751(7) 0.6402(7) -0.0406(8) 0.042(4) Uiso 0.2 1 d . . P A -1
H25A H 0.674335 0.615694 -0.068796 0.051 Uiso 0.2 1 calc R U P A -1
C35A C 0.7120(8) 0.6783(8) -0.0385(9) 0.047(4) Uiso 0.2 1 d . . P A -1
H35A H 0.737501 0.679367 -0.065820 0.057 Uiso 0.2 1 calc R U P A -1
C45A C 0.7152(5) 0.7152(5) 0.000000 0.040(4) Uiso 0.4 4 d S . P A 1
C55A C 0.7570(4) 0.7570(4) 0.000000 0.028(3) Uiso 0.4 4 d S . P A 1
C65A C 0.7444(6) 0.8092(6) 0.000000 0.046(3) Uiso 0.4 2 d S . P A 1
H65A H 0.708340 0.819020 0.000000 0.056 Uiso 0.4 2 calc R U P A 1
C75A C 0.7817(6) 0.8479(6) 0.000000 0.043(3) Uiso 0.4 2 d S . P A 1
H75A H 0.771279 0.883830 0.000000 0.051 Uiso 0.4 2 calc R U P A 1
C85 C 0.8347(2) 0.8347(2) 0.000000 0.058(2) Uani 1 4 d S T P . .
N1A N 0.500000 0.5812(7) 0.000000 0.044(4) Uiso 0.4 4 d S . P A 1
O3 O 0.9448(3) 0.9448(3) 0.0552(3) 0.022(2) Uani 0.5 6 d S T P . 1
H3 H 0.922080 0.922080 0.077920 0.027 Uiso 0.5 6 calc R U P . 1
C1B C 0.5423(7) 0.6121(7) 0.0291(6) 0.060(4) Uiso 0.3 1 d . . P A -2
C2B C 0.5272(6) 0.6653(7) 0.0287(6) 0.060(4) Uiso 0.3 1 d . . P A -2
H2B H 0.549591 0.695356 0.028682 0.072 Uiso 0.3 1 d R U P A -2
C15B C 0.6384(5) 0.6384(5) 0.0260(7) 0.056(5) Uiso 0.3 2 d GS . P A 2
C25B C 0.6753(6) 0.6362(5) -0.0143(5) 0.045(6) Uiso 0.15 1 d G . P A -2
H25B H 0.672672 0.609751 -0.040701 0.053 Uiso 0.15 1 calc R U P A -2
C35B C 0.7162(6) 0.6726(7) -0.0161(6) 0.052(7) Uiso 0.15 1 d G . P A -2
H35B H 0.741424 0.671062 -0.043691 0.062 Uiso 0.15 1 calc R U P A -2
C45B C 0.7201(6) 0.7113(7) 0.0225(7) 0.052(5) Uiso 0.15 1 d G . P A -2
C25C C 0.6831(8) 0.7135(6) 0.0628(7) 0.066(8) Uiso 0.15 1 d G . P A -2
H25C H 0.685807 0.739912 0.089170 0.079 Uiso 0.15 1 calc R U P A -2
C35C C 0.6423(7) 0.6771(4) 0.0646(6) 0.074(10) Uiso 0.15 1 d G . P A -2
H35C H 0.617053 0.678601 0.092162 0.089 Uiso 0.15 1 calc R U P A -2
C55B C 0.755(4) 0.759(4) 0.0230(9) 0.059(8) Uiso 0.15 1 d . . P A -2
C65B C 0.7446(6) 0.8094(5) 0.0263(5) 0.047(3) Uiso 0.3 1 d . . P A -2
H65B H 0.709231 0.820404 0.031330 0.056 Uiso 0.3 1 calc R U P A -2
C75B C 0.7842(6) 0.8473(6) 0.0227(6) 0.045(3) Uiso 0.3 1 d . . P A -2
H75B H 0.777781 0.881918 0.035302 0.054 Uiso 0.3 1 calc R U P A -2
N1B N 0.500000 0.5818(7) 0.0282(7) 0.051(4) Uiso 0.3 2 d S . P A 2
O31 O 1.0417(3) 0.9583(3) -0.0417(3) 0.018(2) Uani 0.5 6 d S T P . 2
O1W O 0.8716(5) 0.8716(5) 0.1284(5) 0.090(6) Uani 0.5 6 d S T P B 1
O3W O 0.7419(18) 1.000000 0.000000 0.13(3) Uani 0.25 8 d S T P C 3
O5W O 0.723(6) 0.831(4) 0.169(4) 0.18(5) Uiso 0.1 2 d S . P D 1
O2W O 0.830(5) 0.864(3) 0.136(3) 0.13(3) Uiso 0.1 2 d S . P . 2
O8W O 0.661(4) 0.926(3) 0.074(3) 0.16(4) Uiso 0.1 2 d S . P E 4
O4W O 0.723(3) 1.000000 0.023(3) 0.12(3) Uiso 0.1 2 d S . P . 2
O7W O 0.709(6) 0.881(5) 0.119(5) 0.11(5) Uiso 0.05 2 d S . P F 3
O6W O 0.722(10) 0.854(8) 0.146(8) 0.15(8) Uiso 0.05 2 d S . P G 2
C1 C 0.5954(7) 0.5954(7) 0.0301(10) 0.065(6) Uiso 0.3 2 d S . P A 2
O9W O 0.814(4) 0.576(4) -0.038(4) 0.22(4) Uiso 0.1 1 d . . P H -1
O1 O 0.850(2) 0.850(2) 0.150(2) 0.16(3) Uiso 0.3334 6 d S . P . 2
O10W O 0.9011(5) 0.9011(5) 0.0989(5) 0.036(5) Uiso 0.25 6 d S . P I 3


_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
Rh1 Rh2 1.48(2) 25_665 ?
Rh1 Rh2 1.48(2) . ?
Rh1 C11 1.800(9) 25_665 ?
Rh1 C11 1.800(9) . ?
Rh1 N1A 2.062(18) 26_565 ?
Rh1 N1A 2.062(18) 2_655 ?
Rh1 N1A 2.062(18) 25_665 ?
Rh1 N1A 2.062(18) . ?
Rh1 N1B 2.196(18) 28_655 ?
Rh1 N1B 2.196(18) 4_565 ?
Rh1 N1B 2.196(18) 25_665 ?
Rh1 N1B 2.196(18) 27 ?
Cl1 Rh2 0.73(3) . ?
Cl1 O11 0.79(2) . ?
O11 C11 1.2000(10) . ?
O11 Rh2 1.52(2) . ?
Rh2 N1B 2.21(2) 3_665 ?
Rh2 N1B 2.21(2) 2_655 ?
Rh2 N1B 2.21(2) 4_565 ?
Rh2 N1B 2.21(2) . ?
Rh2 N1A 2.538(19) 25_665 ?
Rh2 N1A 2.538(19) 2_655 ?
Rh2 N1A 2.538(19) . ?
Rh2 N1A 2.538(19) 26_565 ?
Rh2 Rh2 2.96(4) 25_665 ?
C95 O15 1.276(4) . ?
C95 O15 1.276(4) 19 ?
C95 C85 1.482(10) . ?
O15 Zr1 2.218(3) . ?
Zr1 O31 2.067(2) 27 ?
Zr1 O31 2.067(2) 26_575 ?
Zr1 O31 2.067(2) 4_575 ?
Zr1 O31 2.067(2) . ?
Zr1 O3 2.258(5) . ?
Zr1 O3 2.258(5) 2_755 ?
Zr1 O3 2.258(5) 27 ?
Zr1 O3 2.258(5) 28_755 ?
C1A N1A 1.333(17) . ?
C1A C2A 1.42(2) . ?
C1A C5A 1.425(17) . ?
C2A C2A 1.36(3) 30_655 ?
C5A C15A 1.51(3) . ?
C15A C25A 1.40(2) . ?
C25A C35A 1.35(3) . ?
C35A C45A 1.36(2) . ?
C45A C55A 1.50(2) . ?
C55A C65A 1.364(17) . ?
C55A C65A 1.364(17) 19 ?
C65A C75A 1.36(2) . ?
C75A C85 1.388(15) . ?
C85 C75B 1.441(15) . ?
C1B N1B 1.322(19) . ?
C1B C2B 1.40(2) . ?
C1B C1 1.41(2) . ?
C15B C15B 1.32(3) 27 ?
C15B C25B 1.3900 . ?
C15B C35C 1.390(8) . ?
C15B C1 1.55(3) . ?
C25B C35B 1.3900 . ?
C35B C45B 1.3900 . ?
C45B C25C 1.3900 . ?
C45B C55B 1.50(3) . ?
C25C C35C 1.3900 . ?
C55B C65B 1.31(11) . ?
C65B C75B 1.39(2) . ?
N1B N1B 1.43(4) 27 ?
O2W O1 0.73(11) . ?
O2W O2W 1.25(19) 17_656 ?
O2W O2W 1.25(19) 18_566 ?
O4W O4W 0.81(11) 5_564 ?
O4W O4W 0.81(11) 7_566 ?
O4W O4W 1.15(16) 27 ?
C1 C1 1.53(5) 27 ?

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
Rh2 Rh1 Rh2 180.0 25_665 . ?
Rh2 Rh1 C11 0.000(1) 25_665 25_665 ?
Rh2 Rh1 C11 180.0 . 25_665 ?
Rh2 Rh1 C11 180.0 25_665 . ?
Rh2 Rh1 C11 0.000(2) . . ?
C11 Rh1 C11 180.0 25_665 . ?
Rh2 Rh1 N1A 90.000(2) 25_665 26_565 ?
Rh2 Rh1 N1A 90.000(2) . 26_565 ?
C11 Rh1 N1A 90.000(1) 25_665 26_565 ?
C11 Rh1 N1A 90.000(1) . 26_565 ?
Rh2 Rh1 N1A 90.000(2) 25_665 2_655 ?
Rh2 Rh1 N1A 90.000(2) . 2_655 ?
C11 Rh1 N1A 90.000(1) 25_665 2_655 ?
C11 Rh1 N1A 90.000(1) . 2_655 ?
N1A Rh1 N1A 180.0 26_565 2_655 ?
Rh2 Rh1 N1A 90.0 25_665 25_665 ?
Rh2 Rh1 N1A 90.0 . 25_665 ?
C11 Rh1 N1A 90.0 25_665 25_665 ?
C11 Rh1 N1A 90.0 . 25_665 ?
N1A Rh1 N1A 90.000(1) 26_565 25_665 ?
N1A Rh1 N1A 90.000(1) 2_655 25_665 ?
Rh2 Rh1 N1A 90.0 25_665 . ?
Rh2 Rh1 N1A 90.0 . . ?
C11 Rh1 N1A 90.0 25_665 . ?
C11 Rh1 N1A 90.0 . . ?
N1A Rh1 N1A 90.000(1) 26_565 . ?
N1A Rh1 N1A 90.000(1) 2_655 . ?
N1A Rh1 N1A 180.0 25_665 . ?
Rh2 Rh1 N1B 71.0(5) 25_665 28_655 ?
Rh2 Rh1 N1B 109.0(5) . 28_655 ?
C11 Rh1 N1B 71.0(5) 25_665 28_655 ?
C11 Rh1 N1B 109.0(5) . 28_655 ?
N1A Rh1 N1B 161.0(5) 26_565 28_655 ?
N1A Rh1 N1B 19.0(5) 2_655 28_655 ?
N1A Rh1 N1B 90.000(1) 25_665 28_655 ?
N1A Rh1 N1B 90.000(2) . 28_655 ?
Rh2 Rh1 N1B 109.0(5) 25_665 4_565 ?
Rh2 Rh1 N1B 71.0(5) . 4_565 ?
C11 Rh1 N1B 109.0(5) 25_665 4_565 ?
C11 Rh1 N1B 71.0(5) . 4_565 ?
N1A Rh1 N1B 19.0(5) 26_565 4_565 ?
N1A Rh1 N1B 161.0(5) 2_655 4_565 ?
N1A Rh1 N1B 90.000(1) 25_665 4_565 ?
N1A Rh1 N1B 90.000(1) . 4_565 ?
N1B Rh1 N1B 180.0(9) 28_655 4_565 ?
Rh2 Rh1 N1B 71.0(5) 25_665 25_665 ?
Rh2 Rh1 N1B 109.0(5) . 25_665 ?
C11 Rh1 N1B 71.0(5) 25_665 25_665 ?
C11 Rh1 N1B 109.0(5) . 25_665 ?
N1A Rh1 N1B 90.000(1) 26_565 25_665 ?
N1A Rh1 N1B 90.000(1) 2_655 25_665 ?
N1A Rh1 N1B 19.0(5) 25_665 25_665 ?
N1A Rh1 N1B 161.0(5) . 25_665 ?
N1B Rh1 N1B 83.9(3) 28_655 25_665 ?
N1B Rh1 N1B 96.1(3) 4_565 25_665 ?
Rh2 Rh1 N1B 71.0(5) 25_665 27 ?
Rh2 Rh1 N1B 109.0(5) . 27 ?
C11 Rh1 N1B 71.0(5) 25_665 27 ?
C11 Rh1 N1B 109.0(5) . 27 ?
N1A Rh1 N1B 90.000(1) 26_565 27 ?
N1A Rh1 N1B 90.000(1) 2_655 27 ?
N1A Rh1 N1B 161.0(5) 25_665 27 ?
N1A Rh1 N1B 19.0(5) . 27 ?
N1B Rh1 N1B 83.9(3) 28_655 27 ?
N1B Rh1 N1B 96.1(3) 4_565 27 ?
N1B Rh1 N1B 142.0(9) 25_665 27 ?
Rh2 Cl1 O11 180.0 . . ?
Rh2 Cl1 Rh1 0.000(3) . . ?
O11 Cl1 Rh1 180.0 . . ?
Cl1 O11 C11 0.000(3) . . ?
Cl1 O11 Rh2 0.000(3) . . ?
C11 O11 Rh2 0.000(1) . . ?
O11 C11 Rh1 180.0 . . ?
Cl1 Rh2 Rh1 180.0 . . ?
Cl1 Rh2 O11 0.000(3) . . ?
Rh1 Rh2 O11 180.0 . . ?
Cl1 Rh2 N1B 110.2(7) . 3_665 ?
Rh1 Rh2 N1B 69.8(7) . 3_665 ?
O11 Rh2 N1B 110.2(7) . 3_665 ?
Cl1 Rh2 N1B 110.2(7) . 2_655 ?
Rh1 Rh2 N1B 69.8(7) . 2_655 ?
O11 Rh2 N1B 110.2(7) . 2_655 ?
N1B Rh2 N1B 83.2(5) 3_665 2_655 ?
Cl1 Rh2 N1B 110.2(7) . 4_565 ?
Rh1 Rh2 N1B 69.8(7) . 4_565 ?
O11 Rh2 N1B 110.2(7) . 4_565 ?
N1B Rh2 N1B 83.2(5) 3_665 4_565 ?
N1B Rh2 N1B 139.6(14) 2_655 4_565 ?
Cl1 Rh2 N1B 110.2(7) . . ?
Rh1 Rh2 N1B 69.8(7) . . ?
O11 Rh2 N1B 110.2(7) . . ?
N1B Rh2 N1B 139.6(14) 3_665 . ?
N1B Rh2 N1B 83.2(5) 2_655 . ?
N1B Rh2 N1B 83.2(5) 4_565 . ?
Cl1 Rh2 N1A 125.6(5) . 25_665 ?
Rh1 Rh2 N1A 54.4(5) . 25_665 ?
O11 Rh2 N1A 125.6(5) . 25_665 ?
N1B Rh2 N1A 15.5(6) 3_665 25_665 ?
N1B Rh2 N1A 78.4(5) 2_655 25_665 ?
N1B Rh2 N1A 78.4(5) 4_565 25_665 ?
N1B Rh2 N1A 124.2(11) . 25_665 ?
Cl1 Rh2 N1A 125.6(5) . 2_655 ?
Rh1 Rh2 N1A 54.4(5) . 2_655 ?
O11 Rh2 N1A 125.6(5) . 2_655 ?
N1B Rh2 N1A 78.4(5) 3_665 2_655 ?
N1B Rh2 N1A 15.5(6) 2_655 2_655 ?
N1B Rh2 N1A 124.2(11) 4_565 2_655 ?
N1B Rh2 N1A 78.4(5) . 2_655 ?
N1A Rh2 N1A 70.1(5) 25_665 2_655 ?
Cl1 Rh2 N1A 125.6(5) . . ?
Rh1 Rh2 N1A 54.4(5) . . ?
O11 Rh2 N1A 125.6(5) . . ?
N1A Rh2 N1A 108.7(9) 25_665 . ?
N1A Rh2 N1A 70.1(5) 2_655 . ?
Cl1 Rh2 N1A 125.6(5) . 26_565 ?
Rh1 Rh2 N1A 54.4(5) . 26_565 ?
O11 Rh2 N1A 125.6(5) . 26_565 ?
N1B Rh2 N1A 78.4(5) 3_665 26_565 ?
N1B Rh2 N1A 124.2(11) 2_655 26_565 ?
N1B Rh2 N1A 15.5(6) 4_565 26_565 ?
N1B Rh2 N1A 78.4(5) . 26_565 ?
N1A Rh2 N1A 70.1(5) 25_665 26_565 ?
N1A Rh2 N1A 108.7(9) 2_655 26_565 ?
N1A Rh2 N1A 70.1(5) . 26_565 ?
Cl1 Rh2 Rh2 180.0 . 25_665 ?
Rh1 Rh2 Rh2 0.000(1) . 25_665 ?
O11 Rh2 Rh2 180.0 . 25_665 ?
N1A Rh2 Rh2 54.4(5) 25_665 25_665 ?
N1A Rh2 Rh2 54.4(5) 2_655 25_665 ?
N1A Rh2 Rh2 54.4(5) . 25_665 ?
N1A Rh2 Rh2 54.4(5) 26_565 25_665 ?
O15 C95 O15 127.7(6) . 19 ?
O15 C95 C85 116.2(3) . . ?
O15 C95 C85 116.2(3) 19 . ?
C95 O15 Zr1 132.2(3) . . ?
O31 Zr1 O31 92.7(6) 27 4_575 ?
O31 Zr1 O31 61.5(4) 26_575 4_575 ?
O31 Zr1 O31 61.5(4) 27 . ?
O31 Zr1 O31 92.7(6) 26_575 . ?
O31 Zr1 O31 61.5(4) 4_575 . ?
O31 Zr1 O15 141.45(6) 27 10_654 ?
O31 Zr1 O15 141.45(6) 26_575 10_654 ?
O31 Zr1 O15 83.5(3) 4_575 10_654 ?
O31 Zr1 O15 83.5(3) . 10_654 ?
O15 Zr1 O15 76.41(8) 10_654 30_755 ?
O15 Zr1 O15 122.01(18) 10_654 8_656 ?
O15 Zr1 O15 76.41(8) 30_755 8_656 ?
O31 Zr1 O15 141.45(6) 27 . ?
O31 Zr1 O15 83.5(3) 26_575 . ?
O31 Zr1 O15 83.5(3) 4_575 . ?
O31 Zr1 O15 141.45(6) . . ?
O15 Zr1 O15 76.41(8) 10_654 . ?
O15 Zr1 O15 122.00(18) 30_755 . ?
O15 Zr1 O15 76.41(8) 8_656 . ?
O15 Zr1 O3 140.83(6) 10_654 . ?
O15 Zr1 O3 140.83(6) 30_755 . ?
O15 Zr1 O3 71.9(2) 8_656 . ?
O15 Zr1 O3 71.9(2) . . ?
O15 Zr1 O3 140.83(6) 10_654 2_755 ?
O15 Zr1 O3 71.9(2) 30_755 2_755 ?
O15 Zr1 O3 71.9(2) 8_656 2_755 ?
O15 Zr1 O3 140.83(6) . 2_755 ?
O3 Zr1 O3 76.7(2) . 2_755 ?
O31 Zr1 O3 107.7(5) 27 27 ?
O31 Zr1 O3 70.6(3) 26_575 27 ?
O31 Zr1 O3 15.0(2) 4_575 27 ?
O31 Zr1 O3 70.7(3) . 27 ?
O15 Zr1 O3 71.9(2) 10_654 27 ?
O15 Zr1 O3 140.83(6) 30_755 27 ?
O15 Zr1 O3 140.83(6) 8_656 27 ?
O15 Zr1 O3 71.9(2) . 27 ?
O3 Zr1 O3 76.7(2) . 27 ?
O3 Zr1 O3 122.6(5) 2_755 27 ?
O15 Zr1 O3 71.9(2) 10_654 28_755 ?
O15 Zr1 O3 71.9(2) 30_755 28_755 ?
O15 Zr1 O3 140.83(6) 8_656 28_755 ?
O15 Zr1 O3 140.83(6) . 28_755 ?
O3 Zr1 O3 122.6(5) . 28_755 ?
O3 Zr1 O3 76.7(2) 2_755 28_755 ?
O3 Zr1 O3 76.7(2) 27 28_755 ?
N1A C1A C2A 110.6(13) . . ?
N1A C1A C5A 125.9(14) . . ?
C2A C1A C5A 123.4(14) . . ?
C2A C2A C1A 106.0(8) 30_655 . ?
C1A C5A C1A 124.9(18) 19 . ?
C1A C5A C15A 117.5(9) 19 . ?
C1A C5A C15A 117.5(9) . . ?
C25A C15A C5A 120.6(11) . . ?
C35A C25A C15A 118.2(19) . . ?
C25A C35A C45A 124(2) . . ?
C35A C45A C55A 122.1(12) . . ?
C65A C55A C65A 117.0(17) . 19 ?
C65A C55A C45A 121.5(8) . . ?
C65A C55A C45A 121.5(8) 19 . ?
C75A C65A C55A 122.6(14) . . ?
C65A C75A C85 120.0(13) . . ?
C75A C85 C75A 117.8(14) . 19 ?
C75A C85 C95 121.1(7) . . ?
C75A C85 C95 121.1(7) 19 . ?
C75B C85 C95 118.2(6) . . ?
C1A N1A C1A 106.8(18) . 30_655 ?
C1A N1A Rh1 126.6(9) . . ?
C1A N1A Rh1 126.6(9) 30_655 . ?
C1A N1A Rh2 119.0(6) . 25_665 ?
C1A N1A Rh2 119.0(6) 30_655 25_665 ?
Rh1 N1A Rh2 35.6(5) . 25_665 ?
C1A N1A Rh2 119.0(6) . . ?
C1A N1A Rh2 119.0(6) 30_655 . ?
Rh1 N1A Rh2 35.6(5) . . ?
Rh2 N1A Rh2 71.3(9) 25_665 . ?
Zr1 O3 Zr1 102.2(3) 29_766 26_575 ?
Zr1 O3 Zr1 102.2(3) 29_766 . ?
Zr1 O3 Zr1 102.2(3) 26_575 . ?
N1B C1B C2B 109.8(15) . . ?
N1B C1B C1 126.9(17) . . ?
C2B C1B C1 123.3(17) . . ?
C15B C15B C25B 42.5(6) 27 . ?
C15B C15B C35C 134.8(7) 27 . ?
C25B C15B C35C 120.0(5) . . ?
C15B C15B C1 93.8(11) 27 . ?
C25B C15B C1 119.8(12) . . ?
C35C C15B C1 120.1(12) . . ?
C15B C25B C35B 120.0(4) . . ?
C45B C35B C25B 120.0 . . ?
C35B C45B C25C 120.0 . . ?
C35B C45B C55B 128(3) . . ?
C25C C45B C55B 111(3) . . ?
C45B C25C C35C 120.0 . . ?
C25C C35C C15B 120.00(17) . . ?
C65B C55B C45B 132(8) . . ?
C55B C65B C75B 122(3) . . ?
C65B C75B C85 121.0(12) . . ?
C1B N1B N1B 91.1(11) . 27 ?
C1B N1B Rh1 123.8(10) . . ?
N1B N1B Rh1 71.0(5) 27 . ?
C1B N1B Rh2 122.7(10) . . ?
N1B N1B Rh2 110.2(7) 27 . ?
Rh1 N1B Rh2 39.2(6) . . ?
Zr1 O31 Zr1 116.4(2) 2_755 5_564 ?
Zr1 O31 Zr1 116.4(2) 2_755 . ?
Zr1 O31 Zr1 116.4(2) 5_564 . ?
O1 O2W O2W 31(4) . 17_656 ?
O4W O4W O4W 45.000(18) 5_564 27 ?
O4W O4W O4W 45.000(18) 7_566 27 ?
C1B C1 C1 89.0(12) . 27 ?
C1B C1 C15B 117.4(11) . . ?
C1 C1 C15B 86.2(11) 27 . ?
O2W O1 O2W 118(8) 18_566 17_656 ?
O2W O1 O2W 118(8) 18_566 . ?
O2W O1 O2W 118(8) 17_656 . ?

_refine_diff_density_max         1.097
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.130


# start Validation Reply Form
_vrf_PLAT602_aww392a             
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: Normal in a case of MOF structure
;
_vrf_PLAT043_aww392a             
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     127.73 Check 
RESPONSE: Only part of disordered Cl and CO group coordinated to Rh was found. 
;
_vrf_PLAT049_aww392a             
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.4820 Check 
RESPONSE: Normal in a case of MOF structure
;
_vrf_PLAT260_aww392a             
;
PROBLEM: Large Average Ueq of Residue Including       Rh1      0.305 Check 
RESPONSE: Rh atom was refined as disordered over three positions.
Further splitting of the atom is unreasonable.

;
_vrf_PLAT430_aww392a             
;
PROBLEM: Short Inter D...A Contact  O15      ..O10W     .       2.78 Ang.  
RESPONSE: The hydrogen atoms from partly occupied o10w water molecule 
were not added
;
_vrf_PLAT973_aww392a             
;
PROBLEM: Check Calcd Positive Resid. Density on       Zr1       1.88 eA-3  
RESPONSE: Checked. No twinning or any other unresolved problems
;
# end Validation Reply Form
