# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_emt-190c
_database_code_depnum_ccdc_archive 'CCDC 1841050'
loop_
_audit_author_name
_audit_author_address
'Sigurd Oien-Odegaard'
;University of Oslo
Norway
;
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_emt-190c            
;
PROBLEM: Atom C1AA            has ADP max/min Ratio .....        5.5 prolat
RESPONSE: The atom is situated on a rocking aryl ligand in a metal-organic framework. An elongated ellipsoid is expected.
;
_vrf_PLAT250_emt-190c            
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....       11.5 Note
RESPONSE: The atom is situated on a rocking aryl ligand in a metal-organic framework. An elongated ellipsoid is expected.
;
_vrf_PLAT308_emt-190c            
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)        Ru1 Check
RESPONSE: The remaining bpy ligands are missing due to low occupancy and disorder associated with the cubic structure.
;
_vrf_PLAT601_emt-190c            
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .       7293 Ang**3
RESPONSE: This is a porous structure, and the void volume is correct.
;
_vrf_PLAT049_emt-190c            
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.8358 Check
RESPONSE: This is a porous structure. The density is correct.
;
_vrf_PLAT213_emt-190c_2          
;
PROBLEM: Atom N4A             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: The atom is situated on a rocking aryl ligand in a metal-organic framework. An elongated ellipsoid is expected.
;
_vrf_PLAT315_emt-190c            
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C0AA Check
RESPONSE: The atom is situated on a rocking aryl ligand in a metal-organic framework. An elongated ellipsoid is expected.
;
# Added during the CSD deposition process: Tuesday 14 January 2020 10:15 AM
# end Validation Reply Form

_audit_creation_date             2020-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            UiO-67-Ru
_chemical_name_systematic        ?
_chemical_formula_moiety         
;
0.25(C378.4 H271.46 N3.74 O128 Ru1.87 Zr24), 48.01(C0.04 O0.08)
;
_chemical_formula_sum            'C96.61 H67.88 N0.94 O36.01 Ru0.47 Zr6'
_chemical_formula_weight         2412.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   26.7631(17)
_cell_length_b                   26.7631(17)
_cell_length_c                   26.7631(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19169(4)
_cell_formula_units_Z            3.99936
_cell_measurement_reflns_used    5005
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.477
_cell_measurement_theta_min      2.524
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0497 before and 0.0403 after correction. 
The Ratio of minimum to maximum transmission is 0.8758. 
The λ/2 correction factor is Not present.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             4810
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.8758
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10106
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.488
_diffrn_reflns_theta_min         2.524
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Photon100 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1295
_reflns_number_total             1504
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1504
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.234
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0896P)²+39.3385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1532
_refine_special_details          
;
The remaining bpy ligands on the Ru(bpy)2(MOF-bpy) are missing due to the 
low electron density associated with a partial linker 
coupled with the high symmetry of the cubic structure.

Adsorbed solvent molecules, a mixture of atmospheric water and methanol
from washing, is modelled with dummy C and O atoms.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C4, N4A}
{C3, C1AA}
3. Restrained distances
 O1B-H1B
 0.8 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(Ru1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) = Uanis(C1AA)
Uanis(C4) = Uanis(N4A)
5. Others
 Sof(C4)=Sof(H4)=0.5*(1-FVAR(2))
 Sof(C6)=0.25*(1-FVAR(2))
 Sof(Ru1)=0.25*FVAR(2)
 Sof(N4A)=0.5*FVAR(2)
 Fixed Sof: C3(0.25) H3(0.25) O3(0.08333) O1B(0.08333) O1A(0.08333) H6A(0.2)
 H6B(0.2) H6C(0.2) C0AA(0.04167) H1B(0.08333) C1AA(0.25)
 Fixed Y: Ru1(0.317301)
 Fixed Z: Ru1(0.1827)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
6.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.500000 0.40757(2) 0.500000 0.0096(2) Uani 1 8 d S T P . .
O2 O 0.500000 0.36772(8) 0.42768(9) 0.0272(5) Uani 1 2 d S T P . .
C1 C 0.500000 0.38272(11) 0.38272(11) 0.0298(10) Uani 1 4 d S T P . .
C2 C 0.500000 0.34298(13) 0.34298(13) 0.0476(15) Uani 1 4 d S T P A .
C5 C 0.500000 0.26941(14) 0.26941(14) 0.062(2) Uani 1 4 d S T P . .
C4 C 0.5106(14) 0.3162(2) 0.2589(2) 0.086(11) Uani 0.4805(12) 1 d . . . A -1
H4 H 0.523267 0.324325 0.226723 0.104 Uiso 0.4805(12) 1 calc R . . A -1
C3 C 0.5036(16) 0.3547(2) 0.2945(3) 0.131(6) Uani 0.25 1 d . . . A -2
H3 H 0.501515 0.388545 0.284061 0.157 Uiso 0.25 1 calc R . . A -2
O3 O 0.6392(4) 0.3608(4) 0.3608(4) 0.107(6) Uani 0.5 6 d S T P . .
Ru1 Ru 0.5117(6) 0.317301 0.182700 0.031(6) Uani 0.0097(6) 1 d S TU P A -2
O1B O 0.55192(17) 0.44808(17) 0.55192(17) 0.0104(13) Uani 0.5 6 d DS T P . 2
O1A O 0.53853(17) 0.46147(17) 0.53853(17) 0.0089(13) Uani 0.5 6 d S T P . 1
C6 C 0.5303(13) 0.4119(8) 0.2704(9) 0.171(19) Uani 0.2403(6) 1 d . . . A -1
H6A H 0.566678 0.408431 0.268237 0.257 Uiso 0.2 1 calc GR . . A -1
H6B H 0.521979 0.439622 0.292829 0.257 Uiso 0.2 1 calc GR . . A -1
H6C H 0.516662 0.418627 0.237092 0.257 Uiso 0.2 1 calc GR . . A -1
N4A N 0.5106(14) 0.3162(2) 0.2589(2) 0.086(11) Uani 0.0195(12) 1 d . . . A -2
C0AA C 0.6124(6) 0.3876(6) 0.3876(6) 0.050(8) Uani 0.25 6 d S T P . .
H1B H 0.569(2) 0.431(2) 0.569(2) 0.5(5) Uiso 0.5 6 d DS T P B 2
C1AA C 0.5036(16) 0.3547(2) 0.2945(3) 0.131(6) Uani 0.25 1 d . . . A -1


_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 O2 2.210(2) 21_556 ?
Zr1 O2 2.210(2) 98_556 ?
Zr1 O2 2.210(2) 118_656 ?
Zr1 O2 2.210(2) . ?
Zr1 O1B 2.244(4) 3_656 ?
Zr1 O1B 2.244(4) 98_556 ?
Zr1 O1B 2.244(4) 100_655 ?
Zr1 O1B 2.244(4) . ?
Zr1 O1A 2.0512(14) 100_655 ?
Zr1 O1A 2.0512(14) . ?
Zr1 O1A 2.0512(14) 98_556 ?
Zr1 O1A 2.0512(14) 3_656 ?
O2 C1 1.269(3) . ?
C1 C2 1.504(6) . ?
C2 C3 1.338(7) . ?
C2 C1AA 1.338(7) . ?
C5 C5 1.470(10) 121_655 ?
C5 C4 1.314(11) . ?
C5 N4A 1.314(11) . ?
C4 C1AA 1.416(10) . ?
C3 N4A 1.416(10) . ?
O3 C0AA 1.24(3) . ?
Ru1 N4A 2.039(6) . ?
C6 C1AA 1.81(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zr1 O2 122.29(13) 21_556 118_656 ?
O2 Zr1 O2 122.29(13) 98_556 . ?
O2 Zr1 O2 76.53(6) 118_656 . ?
O2 Zr1 O2 76.53(6) 21_556 98_556 ?
O2 Zr1 O2 76.53(6) 21_556 . ?
O2 Zr1 O2 76.53(6) 118_656 98_556 ?
O2 Zr1 O1B 71.99(15) 98_556 . ?
O2 Zr1 O1B 140.84(4) . 100_655 ?
O2 Zr1 O1B 71.99(15) . 98_556 ?
O2 Zr1 O1B 71.99(15) 21_556 3_656 ?
O2 Zr1 O1B 71.99(15) 118_656 98_556 ?
O2 Zr1 O1B 140.84(4) 118_656 3_656 ?
O2 Zr1 O1B 71.99(15) 118_656 . ?
O2 Zr1 O1B 140.84(4) 98_556 3_656 ?
O2 Zr1 O1B 140.84(4) 21_556 98_556 ?
O2 Zr1 O1B 71.99(15) . 3_656 ?
O2 Zr1 O1B 140.84(4) 98_556 98_556 ?
O2 Zr1 O1B 71.99(15) 21_556 100_655 ?
O2 Zr1 O1B 140.84(4) 21_556 . ?
O2 Zr1 O1B 140.84(4) 118_656 100_655 ?
O2 Zr1 O1B 71.99(15) 98_556 100_655 ?
O2 Zr1 O1B 140.84(4) . . ?
O1B Zr1 O1B 122.2(4) 3_656 . ?
O1B Zr1 O1B 76.51(16) 100_655 . ?
O1B Zr1 O1B 76.51(16) 98_556 . ?
O1A Zr1 O2 141.23(5) . 21_556 ?
O1A Zr1 O2 141.23(5) 3_656 98_556 ?
O1A Zr1 O2 141.23(5) 98_556 21_556 ?
O1A Zr1 O2 141.23(5) 100_655 118_656 ?
O1A Zr1 O2 84.21(18) 3_656 . ?
O1A Zr1 O2 84.21(18) 98_556 118_656 ?
O1A Zr1 O2 141.23(5) 98_556 98_556 ?
O1A Zr1 O2 84.21(18) 100_655 21_556 ?
O1A Zr1 O2 84.21(18) 3_656 21_556 ?
O1A Zr1 O2 141.23(5) 100_655 . ?
O1A Zr1 O2 141.23(5) 3_656 118_656 ?
O1A Zr1 O2 84.21(18) 98_556 . ?
O1A Zr1 O2 84.21(18) . 118_656 ?
O1A Zr1 O2 84.21(18) 100_655 98_556 ?
O1A Zr1 O2 141.23(5) . . ?
O1A Zr1 O2 84.21(18) . 98_556 ?
O1A Zr1 O1B 70.14(18) 3_656 98_556 ?
O1A Zr1 O1B 106.4(4) . 3_656 ?
O1A Zr1 O1B 70.14(18) 98_556 3_656 ?
O1A Zr1 O1B 70.14(18) . 98_556 ?
O1A Zr1 O1B 15.81(19) 98_556 98_556 ?
O1A Zr1 O1B 106.4(4) 98_556 100_655 ?
O1A Zr1 O1B 15.81(19) 3_656 3_656 ?
O1A Zr1 O1B 70.14(18) 3_656 100_655 ?
O1A Zr1 O1B 15.81(19) 100_655 100_655 ?
O1A Zr1 O1B 70.14(18) . 100_655 ?
O1A Zr1 O1B 70.14(18) 100_655 3_656 ?
O1A Zr1 O1B 106.4(4) 100_655 98_556 ?
O1A Zr1 O1A 60.4(2) 100_655 . ?
O1A Zr1 O1A 90.6(4) 100_655 98_556 ?
O1A Zr1 O1A 60.4(2) 98_556 3_656 ?
O1A Zr1 O1A 60.4(2) 98_556 . ?
O1A Zr1 O1A 90.6(4) 3_656 . ?
O1A Zr1 O1A 60.4(2) 100_655 3_656 ?
C1 O2 Zr1 132.7(2) . . ?
O2 C1 O2 126.9(4) . 18_655 ?
O2 C1 C2 116.56(19) . . ?
O2 C1 C2 116.56(19) 18_655 . ?
C3 C2 C1 121.3(3) . . ?
C1AA C2 C1 121.3(3) . . ?
C4 C5 C5 121.4(4) . 121_655 ?
C5 C4 C1AA 121.3(12) . . ?
C2 C3 N4A 119.5(7) . . ?
Zr1 O1B Zr1 102.4(2) . 101_666 ?
Zr1 O1B Zr1 102.4(2) . 105_666 ?
Zr1 O1B Zr1 102.4(2) 101_666 105_666 ?
Zr1 O1A Zr1 117.02(12) . 105_666 ?
Zr1 O1A Zr1 117.02(12) 105_666 101_666 ?
Zr1 O1A Zr1 117.02(12) . 101_666 ?
C5 N4A C3 121.3(12) . . ?
C5 N4A Ru1 103.4(5) . . ?
C3 N4A Ru1 131.6(7) . . ?
C2 C1AA C4 119.5(7) . . ?
C2 C1AA C6 124.9(14) . . ?
C4 C1AA C6 108.9(14) . . ?

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
Zr1 O2 C1 O2 0.000(1) . . . 18_655 ?
Zr1 O2 C1 C2 180.000(1) . . . . ?
O2 C1 C2 C3 -175(2) . . . . ?
O2 C1 C2 C3 5(2) 18_655 . . . ?
O2 C1 C2 C1AA 5(2) 18_655 . . . ?
O2 C1 C2 C1AA -175(2) . . . . ?
C1 C2 C3 N4A 171(3) . . . . ?
C1 C2 C1AA C4 171(3) . . . . ?
C1 C2 C1AA C6 23(4) . . . . ?
C2 C3 N4A C5 19(5) . . . . ?
C2 C3 N4A Ru1 174(2) . . . . ?
C5 C5 C4 C1AA 171(3) 121_655 . . . ?
C5 C5 N4A C3 171(3) 121_655 . . . ?
C5 C5 N4A Ru1 10(2) 121_655 . . . ?
C5 C4 C1AA C2 19(5) . . . . ?
C5 C4 C1AA C6 172(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_emt-190ca
_database_code_depnum_ccdc_archive 'CCDC 1841051'
loop_
_audit_author_name
_audit_author_address
'Sigurd Oien-Odegaard'
;University of Oslo
Norway
;
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_emt-190ca           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .       7633 Ang**3
RESPONSE: This is a porous structure. The density is correct.
;
_vrf_THETM01_emt-190ca           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: No signal detected beyond the given resolution.
;
_vrf_PLAT049_emt-190ca           
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.8218 Check
RESPONSE: This is a porous structure. The density is correct.
;
_vrf_PLAT213_emt-190ca           
;
PROBLEM: Atom C1AA            has ADP max/min Ratio .....        5.0 prolat
RESPONSE: The atom is situated on a rocking aryl ligand in a metal-organic framework. An elongated ellipsoid is expected.
;
_vrf_PLAT250_emt-190ca           
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        8.8 Note
RESPONSE: The atom is situated on a rocking aryl ligand in a metal-organic framework. An elongated ellipsoid is expected.
;
# Added during the CSD deposition process: Tuesday 14 January 2020 10:15 AM
# end Validation Reply Form

_audit_creation_date             2020-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            UiO-67-Ru
_chemical_name_systematic        ?
_chemical_formula_moiety         
;
0.25(C379.91 H283.99 N2.73 O128 Ru1.36 Zr24), 2(C O)'
;
_chemical_formula_sum            'C95.91 H71.03 N0.66 O34.01 Ru0.33 Zr6'
_chemical_formula_weight         2357.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   26.7631(17)
_cell_length_b                   26.7631(17)
_cell_length_c                   26.7631(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19169(4)
_cell_formula_units_Z            3.99936
_cell_measurement_reflns_used    5664
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.255
_cell_measurement_theta_min      2.526
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;    
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0607 before and 0.0505 after correction. 
The Ratio of minimum to maximum transmission is 0.9333. 
The λ/2 correction factor is Not present.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             4711
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.9333
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13458
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        23.239
_diffrn_reflns_theta_max         23.239
_diffrn_reflns_theta_min         3.045
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                675
_reflns_number_total             744
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         744
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1142P)²+88.2411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1685
_refine_special_details          
;
The remaining bpy ligands on the Ru(bpy)2(MOF-bpy) are missing due to the 
low electron density associated with a partial linker 
coupled with the high symmetry of the cubic structure.

Adsorbed solvent molecules, a mixture of atmospheric water and methanol
from washing, is modelled with dummy C and O atoms.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C4, N4A}
{C3, C1AA}
3. Restrained distances
 O1B-H1B
 0.8 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(Ru1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C3) = Uanis(C1AA)
Uanis(C4) = Uanis(N4A)
5. Others
 Sof(C4)=Sof(H4)=0.5*(1-FVAR(2))
 Sof(C6)=0.25*(1-FVAR(2))
 Sof(Ru1)=0.25*FVAR(2)
 Sof(N4A)=0.5*FVAR(2)
 Fixed Sof: C3(0.25) H3(0.25) O3(0.04167) O1B(0.08333) O1A(0.08333) H6A(0.22)
 H6B(0.22) H6C(0.22) C0AA(0.04167) H1B(0.08333) C1AA(0.25)
 Fixed X: Ru1(0.511781)
 Fixed Y: Ru1(0.311701)
 Fixed Z: Ru1(0.188301)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
6.b Idealised Me refined with everything fixed:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.500000 0.40762(3) 0.500000 0.0149(5) Uani 1 8 d S T P . .
O2 O 0.500000 0.36703(15) 0.42814(16) 0.0429(12) Uani 1 2 d S T P . .
C1 C 0.500000 0.3826(2) 0.3826(2) 0.051(2) Uani 1 4 d S T P . .
C2 C 0.500000 0.3428(3) 0.3428(3) 0.074(3) Uani 1 4 d S T P A .
C5 C 0.500000 0.2691(3) 0.2691(3) 0.085(4) Uani 1 4 d S T P . .
C4 C 0.509(3) 0.3152(4) 0.2589(4) 0.15(2) Uani 0.4858(18) 1 d . . . A -1
H4 H 0.518307 0.323441 0.225712 0.177 Uiso 0.4858(18) 1 calc R . . A -1
C3 C 0.505(3) 0.3544(5) 0.2945(5) 0.179(14) Uani 0.25 1 d . . . A -2
H3 H 0.506123 0.388284 0.284063 0.214 Uiso 0.25 1 calc R . . A -2
O3 O 0.637(6) 0.363(6) 0.363(6) 0.22(14) Uani 0.25 6 d S T P . .
Ru1 Ru 0.511781 0.311701 0.188301 0.033(15) Uani 0.0071(9) 1 d S TU P A -2
O1B O 0.5517(4) 0.4483(4) 0.5517(4) 0.016(4) Uani 0.5 6 d DS T P . 2
O1A O 0.5387(3) 0.4613(3) 0.5387(3) 0.017(5) Uani 0.5 6 d S T P . 1
C6 C 0.531(2) 0.4112(16) 0.2713(15) 0.21(3) Uani 0.2429(9) 1 d . U . A -1
H6A H 0.516715 0.439514 0.289743 0.314 Uiso 0.22 1 calc . . . B -1
H6B H 0.522914 0.414673 0.235705 0.314 Uiso 0.22 1 calc . . . C -1
H6C H 0.567245 0.410815 0.275648 0.314 Uiso 0.22 1 calc . . . D -1
N4A N 0.509(3) 0.3152(4) 0.2589(4) 0.15(2) Uani 0.0142(18) 1 d . . . A -2
C0AA C 0.623(9) 0.377(9) 0.377(9) 0.15(8) Uani 0.25 6 d S T P . .
H1B H 0.568(2) 0.432(2) 0.568(2) 0.04(8) Uiso 0.5 6 d DS T P E 2
C1AA C 0.505(3) 0.3544(5) 0.2945(5) 0.179(14) Uani 0.25 1 d . . . A -1


_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 O2 2.209(4) . ?
Zr1 O2 2.209(4) 118_656 ?
Zr1 O2 2.209(4) 21_556 ?
Zr1 O2 2.209(4) 98_556 ?
Zr1 O1B 2.239(8) 3_656 ?
Zr1 O1B 2.239(8) 98_556 ?
Zr1 O1B 2.239(8) 100_655 ?
Zr1 O1B 2.239(8) . ?
Zr1 O1A 2.052(3) . ?
Zr1 O1A 2.052(3) 3_656 ?
Zr1 O1A 2.052(3) 100_655 ?
Zr1 O1A 2.052(3) 98_556 ?
O2 C1 1.288(6) . ?
C1 C2 1.506(13) . ?
C2 C3 1.337(13) . ?
C2 C1AA 1.337(13) . ?
C5 C5 1.45(2) 121_655 ?
C5 C4 1.283(16) . ?
C5 N4A 1.283(16) . ?
C4 C1AA 1.420(16) . ?
C3 N4A 1.420(16) . ?
O3 C0AA 0.7(6) . ?
Ru1 N4A 1.893(11) . ?
C6 C1AA 1.78(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zr1 O2 76.00(11) . 21_556 ?
O2 Zr1 O2 76.00(11) 118_656 98_556 ?
O2 Zr1 O2 76.00(11) 21_556 98_556 ?
O2 Zr1 O2 76.00(11) . 118_656 ?
O2 Zr1 O2 121.1(2) . 98_556 ?
O2 Zr1 O2 121.1(2) 21_556 118_656 ?
O2 Zr1 O1B 72.6(3) 118_656 . ?
O2 Zr1 O1B 72.6(3) 98_556 100_655 ?
O2 Zr1 O1B 141.00(9) 98_556 98_556 ?
O2 Zr1 O1B 72.6(3) . 3_656 ?
O2 Zr1 O1B 141.00(9) 21_556 98_556 ?
O2 Zr1 O1B 72.6(3) 21_556 3_656 ?
O2 Zr1 O1B 141.00(9) 21_556 . ?
O2 Zr1 O1B 141.00(9) 118_656 3_656 ?
O2 Zr1 O1B 72.6(3) . 98_556 ?
O2 Zr1 O1B 141.00(9) 98_556 3_656 ?
O2 Zr1 O1B 72.6(3) 118_656 98_556 ?
O2 Zr1 O1B 141.00(9) . 100_655 ?
O2 Zr1 O1B 141.00(9) . . ?
O2 Zr1 O1B 72.6(3) 21_556 100_655 ?
O2 Zr1 O1B 141.00(9) 118_656 100_655 ?
O2 Zr1 O1B 72.6(3) 98_556 . ?
O1B Zr1 O1B 121.8(8) 3_656 . ?
O1B Zr1 O1B 76.3(4) 100_655 . ?
O1B Zr1 O1B 76.3(4) 98_556 . ?
O1A Zr1 O2 84.5(4) 3_656 . ?
O1A Zr1 O2 84.5(4) 98_556 118_656 ?
O1A Zr1 O2 141.63(9) 100_655 . ?
O1A Zr1 O2 141.63(9) . 21_556 ?
O1A Zr1 O2 141.63(9) 98_556 98_556 ?
O1A Zr1 O2 84.5(4) 100_655 21_556 ?
O1A Zr1 O2 141.63(9) 100_655 118_656 ?
O1A Zr1 O2 141.63(9) . . ?
O1A Zr1 O2 84.5(4) 98_556 . ?
O1A Zr1 O2 84.5(4) . 98_556 ?
O1A Zr1 O2 141.63(9) 98_556 21_556 ?
O1A Zr1 O2 84.5(4) 100_655 98_556 ?
O1A Zr1 O2 84.5(4) 3_656 21_556 ?
O1A Zr1 O2 84.5(4) . 118_656 ?
O1A Zr1 O2 141.63(9) 3_656 98_556 ?
O1A Zr1 O2 141.63(9) 3_656 118_656 ?
O1A Zr1 O1B 15.3(4) 98_556 98_556 ?
O1A Zr1 O1B 15.3(4) 3_656 3_656 ?
O1A Zr1 O1B 70.1(4) 100_655 3_656 ?
O1A Zr1 O1B 70.1(4) 3_656 98_556 ?
O1A Zr1 O1B 106.5(7) 100_655 98_556 ?
O1A Zr1 O1B 15.3(4) 100_655 100_655 ?
O1A Zr1 O1B 70.1(4) 98_556 3_656 ?
O1A Zr1 O1B 106.5(7) 98_556 100_655 ?
O1A Zr1 O1B 70.1(4) . 100_655 ?
O1A Zr1 O1B 70.1(4) 3_656 100_655 ?
O1A Zr1 O1B 106.5(7) . 3_656 ?
O1A Zr1 O1B 70.1(4) . 98_556 ?
O1A Zr1 O1A 91.2(9) . 3_656 ?
O1A Zr1 O1A 60.7(5) . 100_655 ?
O1A Zr1 O1A 91.2(9) 100_655 98_556 ?
O1A Zr1 O1A 60.7(5) 100_655 3_656 ?
O1A Zr1 O1A 60.7(5) 98_556 3_656 ?
O1A Zr1 O1A 60.7(5) . 98_556 ?
C1 O2 Zr1 131.7(4) . . ?
O2 C1 O2 127.8(7) 18_655 . ?
O2 C1 C2 116.1(4) 18_655 . ?
O2 C1 C2 116.1(4) . . ?
C3 C2 C1 121.4(6) . . ?
C1AA C2 C1 121.4(6) . . ?
C4 C5 C5 121.8(7) . 121_655 ?
C5 C4 C1AA 123.6(18) . . ?
C2 C3 N4A 119.0(12) . . ?
Zr1 O1B Zr1 102.7(5) 105_666 101_666 ?
Zr1 O1B Zr1 102.7(5) 105_666 . ?
Zr1 O1B Zr1 102.7(5) 101_666 . ?
Zr1 O1A Zr1 116.8(3) 105_666 101_666 ?
Zr1 O1A Zr1 116.8(3) 101_666 . ?
Zr1 O1A Zr1 116.8(3) 105_666 . ?
C5 N4A C3 123.6(18) . . ?
C5 N4A Ru1 100.0(8) . . ?
C3 N4A Ru1 135.1(11) . . ?
C2 C1AA C4 119.0(12) . . ?
C2 C1AA C6 125(2) . . ?
C4 C1AA C6 112(2) . . ?

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
Zr1 O2 C1 O2 0.000(3) . . . 18_655 ?
Zr1 O2 C1 C2 180.000(2) . . . . ?
O2 C1 C2 C3 7(3) 18_655 . . . ?
O2 C1 C2 C3 -173(3) . . . . ?
O2 C1 C2 C1AA -173(3) . . . . ?
O2 C1 C2 C1AA 7(3) 18_655 . . . ?
C1 C2 C3 N4A 175(5) . . . . ?
C1 C2 C1AA C4 175(5) . . . . ?
C1 C2 C1AA C6 20(7) . . . . ?
C2 C3 N4A C5 11(10) . . . . ?
C2 C3 N4A Ru1 175(5) . . . . ?
C5 C5 C4 C1AA 175(5) 121_655 . . . ?
C5 C5 N4A C3 175(5) 121_655 . . . ?
C5 C5 N4A Ru1 6(5) 121_655 . . . ?
C5 C4 C1AA C2 11(10) . . . . ?
C5 C4 C1AA C6 169(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
