# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Photo-MOF
_database_code_depnum_ccdc_archive 'CCDC 1886201'
loop_
_audit_author_name
_audit_author_address
'Nian-Yong Zhu'
;Trinity College Dublin
Republic of Ireland
;
_audit_update_record             
;
2018-12-19 deposited with the CCDC.	2019-03-29 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         ?
_chemical_formula_sum            'C62 H33 Co F3 N12 O8 Ru'
_chemical_formula_weight         1291.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

_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'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   26.645(4)
_cell_length_b                   26.645(4)
_cell_length_c                   10.542(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6482(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1442
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      28.47

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.661
_exptl_crystal_F_000             1302
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.237
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5395
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54055
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.1939
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         52.844
_diffrn_reflns_theta_full        52.844
_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             2508
_reflns_number_gt                1416
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1498P)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         2508
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1736
_refine_ls_R_factor_gt           0.1010
_refine_ls_wR_factor_ref         0.2800
_refine_ls_wR_factor_gt          0.2370
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_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
Ru1 Ru 0.333333 0.666667 0.750000 0.0877(8) Uani 1 6 d S T P . .
Co1 Co 0.666667 0.333333 0.750000 0.1135(14) Uani 1 6 d S T P . .
O1 O 0.6515(3) 0.3964(3) 0.6686(6) 0.109(2) Uani 1 1 d . . . . .
N1 N 0.3992(3) 0.6654(3) 0.6497(7) 0.097(2) Uani 1 1 d . . . . .
N2 N 0.4999(4) 0.5530(3) 0.6688(7) 0.098(2) Uani 1 1 d . . . . .
H6 H 0.525652 0.566649 0.607356 0.117 Uiso 0.5 1 calc R U P . .
C1 C 0.4302(5) 0.6962(4) 0.5504(8) 0.097(3) Uani 1 1 d . . . . .
H1 H 0.421777 0.723740 0.513896 0.116 Uiso 1 1 calc R U . . .
C2 C 0.4734(4) 0.6897(4) 0.4992(9) 0.101(3) Uani 1 1 d . . . . .
H2 H 0.495600 0.714321 0.431474 0.121 Uiso 1 1 calc R U . . .
C3 C 0.4856(4) 0.6492(4) 0.5420(10) 0.101(3) Uani 1 1 d . . . . .
H3 H 0.515343 0.644579 0.503931 0.121 Uiso 1 1 calc R U . . .
C4 C 0.4533(4) 0.6143(4) 0.6435(8) 0.091(3) Uani 1 1 d . . . . .
C5 C 0.4097(4) 0.6233(4) 0.6979(6) 0.082(2) Uani 1 1 d . . . . .
C6 C 0.4627(4) 0.5693(4) 0.7024(8) 0.098(3) Uani 1 1 d . . . . .
C7 C 0.4889(3) 0.5111(3) 0.750000 0.101(5) Uani 1 2 d S T P . .
C8 C 0.5197(4) 0.4803(4) 0.750000 0.105(5) Uani 1 2 d S T P . .
C9 C 0.5097(4) 0.4381(5) 0.8385(10) 0.124(4) Uani 1 1 d . . . . .
H9 H 0.482366 0.430592 0.903977 0.149 Uiso 1 1 calc R U . . .
C10 C 0.5375(5) 0.4067(5) 0.8360(9) 0.117(3) Uani 1 1 d . . . . .
H10 H 0.526498 0.375894 0.894699 0.140 Uiso 1 1 calc R U . . .
C11 C 0.5812(3) 0.4188(3) 0.750000 0.100(4) Uani 1 2 d S T P . .
C12 C 0.6133(4) 0.3867(4) 0.750000 0.102(5) Uani 1 2 d S T P . .


_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
Ru1 N1 2.063(8) 5_556 ?
Ru1 N1 2.063(8) 2_665 ?
Ru1 N1 2.063(9) 6_566 ?
Ru1 N1 2.063(8) 3_565 ?
Ru1 N1 2.063(8) 4_666 ?
Ru1 N1 2.063(8) . ?
Co1 O1 2.097(6) 4_666 ?
Co1 O1 2.098(6) . ?
Co1 O1 2.098(6) 5_656 ?
Co1 O1 2.098(6) 2_655 ?
Co1 O1 2.098(6) 3_665 ?
Co1 O1 2.098(6) 6_556 ?
Co1 C12 2.463(19) . ?
Co1 C12 2.463(19) 2_655 ?
Co1 C12 2.463(19) 3_665 ?
O1 C12 1.256(10) . ?
N1 C1 1.332(10) . ?
N1 C5 1.381(10) . ?
N2 C6 1.313(10) . ?
N2 C7 1.318(8) . ?
N2 H6 0.8800 . ?
C1 C2 1.357(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.351(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(11) . ?
C4 C6 1.477(12) . ?
C5 C5 1.406(15) 4_666 ?
C6 C6 1.318(16) 4_666 ?
C7 C8 1.425(19) . ?
C8 C9 1.379(13) 4_666 ?
C8 C9 1.379(13) . ?
C9 C10 1.367(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.479(19) . ?

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
N1 Ru1 N1 85.1(4) 5_556 2_665 ?
N1 Ru1 N1 96.1(2) 5_556 6_566 ?
N1 Ru1 N1 82.7(4) 2_665 6_566 ?
N1 Ru1 N1 82.7(4) 5_556 3_565 ?
N1 Ru1 N1 96.1(3) 2_665 3_565 ?
N1 Ru1 N1 178.4(4) 6_566 3_565 ?
N1 Ru1 N1 96.1(3) 5_556 4_666 ?
N1 Ru1 N1 178.4(4) 2_665 4_666 ?
N1 Ru1 N1 96.1(2) 6_566 4_666 ?
N1 Ru1 N1 85.1(4) 3_565 4_666 ?
N1 Ru1 N1 178.4(4) 5_556 . ?
N1 Ru1 N1 96.1(3) 2_665 . ?
N1 Ru1 N1 85.1(4) 6_566 . ?
N1 Ru1 N1 96.1(2) 3_565 . ?
N1 Ru1 N1 82.7(4) 4_666 . ?
O1 Co1 O1 61.3(3) 4_666 . ?
O1 Co1 O1 104.4(2) 4_666 5_656 ?
O1 Co1 O1 92.2(3) . 5_656 ?
O1 Co1 O1 92.2(3) 4_666 2_655 ?
O1 Co1 O1 104.4(2) . 2_655 ?
O1 Co1 O1 160.8(3) 5_656 2_655 ?
O1 Co1 O1 160.8(3) 4_666 3_665 ?
O1 Co1 O1 104.4(2) . 3_665 ?
O1 Co1 O1 61.3(3) 5_656 3_665 ?
O1 Co1 O1 104.4(2) 2_655 3_665 ?
O1 Co1 O1 104.4(2) 4_666 6_556 ?
O1 Co1 O1 160.8(3) . 6_556 ?
O1 Co1 O1 104.4(2) 5_656 6_556 ?
O1 Co1 O1 61.3(3) 2_655 6_556 ?
O1 Co1 O1 92.2(3) 3_665 6_556 ?
O1 Co1 C12 30.65(17) 4_666 . ?
O1 Co1 C12 30.65(17) . . ?
O1 Co1 C12 99.60(16) 5_656 . ?
O1 Co1 C12 99.60(16) 2_655 . ?
O1 Co1 C12 133.92(17) 3_665 . ?
O1 Co1 C12 133.92(17) 6_556 . ?
O1 Co1 C12 99.59(17) 4_666 2_655 ?
O1 Co1 C12 133.92(17) . 2_655 ?
O1 Co1 C12 133.92(17) 5_656 2_655 ?
O1 Co1 C12 30.65(17) 2_655 2_655 ?
O1 Co1 C12 99.59(16) 3_665 2_655 ?
O1 Co1 C12 30.65(17) 6_556 2_655 ?
C12 Co1 C12 120.000(1) . 2_655 ?
O1 Co1 C12 133.92(17) 4_666 3_665 ?
O1 Co1 C12 99.59(17) . 3_665 ?
O1 Co1 C12 30.65(17) 5_656 3_665 ?
O1 Co1 C12 133.92(17) 2_655 3_665 ?
O1 Co1 C12 30.65(17) 3_665 3_665 ?
O1 Co1 C12 99.59(16) 6_556 3_665 ?
C12 Co1 C12 120.000(2) . 3_665 ?
C12 Co1 C12 120.000(1) 2_655 3_665 ?
C12 O1 Co1 91.0(8) . . ?
C1 N1 C5 118.3(8) . . ?
C1 N1 Ru1 131.6(7) . . ?
C5 N1 Ru1 110.1(6) . . ?
C6 N2 C7 102.7(9) . . ?
C6 N2 H6 128.6 . . ?
C7 N2 H6 128.6 . . ?
N1 C1 C2 122.6(9) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 121.8(9) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 118.3(9) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 118.6(9) . . ?
C3 C4 C6 124.4(9) . . ?
C5 C4 C6 116.9(8) . . ?
N1 C5 C5 118.6(5) . 4_666 ?
N1 C5 C4 120.3(7) . . ?
C5 C5 C4 121.2(5) 4_666 . ?
N2 C6 C6 110.0(5) . 4_666 ?
N2 C6 C4 128.1(8) . . ?
C6 C6 C4 121.9(5) 4_666 . ?
N2 C7 N2 114.5(11) 4_666 . ?
N2 C7 C8 122.7(6) 4_666 . ?
N2 C7 C8 122.7(6) . . ?
C9 C8 C9 115.0(15) 4_666 . ?
C9 C8 C7 122.5(8) 4_666 . ?
C9 C8 C7 122.5(8) . . ?
C10 C9 C8 122.8(11) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 C10 C11 121.5(10) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C10 116.1(13) . 4_666 ?
C10 C11 C12 122.0(7) . . ?
C10 C11 C12 122.0(7) 4_666 . ?
O1 C12 O1 116.7(16) . 4_666 ?
O1 C12 C11 121.6(8) . . ?
O1 C12 C11 121.6(8) 4_666 . ?
O1 C12 Co1 58.4(8) . . ?
O1 C12 Co1 58.4(8) 4_666 . ?
C11 C12 Co1 180.0(7) . . ?

_refine_diff_density_max         1.239
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.082

# SQUEEZE RESULTS (Version = 200618)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.012 4393 1549 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


