# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_11_sq
_database_code_depnum_ccdc_archive 'CCDC 1894317'
loop_
_audit_author_name
_audit_author_address
dt-MOF-Co
;Xi?an Polytechnic University
China
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2017-08-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C42 H38 Co6 N2 O28)'
_chemical_formula_sum            'C21 H19 Co3 N O14'
_chemical_formula_weight         686.16
_chemical_absolute_configuration .
_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 0.0030 0.0020 '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'
Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C 1 m 1'
_space_group_name_Hall           'C -2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.30(2)
_cell_length_b                   14.350(19)
_cell_length_c                   6.661(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.09(2)
_cell_angle_gamma                90
_cell_volume                     1727(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3573
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0879 before and 0.0580 after correction. The Ratio of minimum to maximum transmission is 0.7921. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             690
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10825
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         3.432
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                3691
_reflns_number_total             4205
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²+1.8908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1343
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.63(5)
 0.37(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 C8-C9
 1.4 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6.a Riding coordinates:
 O4(H4), O5(H5), O6(H6A,H6B), O7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5A), C6(H6), C7(H7), C10(H10), C11(H11)
;
_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
Co1 Co 0.00188(11) 0.500000 0.2547(3) 0.0151(2) Uani 1 2 d S TU P . .
Co2 Co 0.50152(8) 0.10628(4) 0.75229(15) 0.0209(2) Uani 1 1 d . U . . .
O1 O 0.0863(3) 0.3940(4) 0.2546(10) 0.0238(12) Uani 1 1 d . U . . .
O2 O 0.1055(4) 0.3770(6) -0.0665(11) 0.047(2) Uani 1 1 d . U . . .
O3 O 0.3973(3) 0.1174(5) 0.5770(9) 0.0320(15) Uani 1 1 d . U . . .
O4 O 0.5341(4) 0.000000 0.5667(11) 0.0136(13) Uani 1 2 d S TU P . .
H4 H 0.577018 0.000000 0.539676 0.016 Uiso 1 2 d RS T P . .
O5 O 0.4670(4) 0.000000 0.9315(11) 0.0217(15) Uani 1 2 d S TU P . .
H5 H 0.422447 0.000000 0.949592 0.026 Uiso 1 2 d RS T P . .
O6 O 0.4557(5) 0.2133(6) 0.9339(11) 0.055(2) Uani 1 1 d . U . . .
H6A H 0.410352 0.189218 0.941944 0.083 Uiso 1 1 d R . . . .
H6B H 0.477182 0.208508 1.055514 0.083 Uiso 1 1 d R . . . .
O7 O 0.5403(5) 0.2122(5) 0.5632(13) 0.054(2) Uani 1 1 d . U . . .
H7A H 0.527699 0.203745 0.434856 0.081 Uiso 1 1 d R . . . .
H7B H 0.585239 0.196915 0.541376 0.081 Uiso 1 1 d R . . . .
O8 O 0.4193(4) 0.1041(4) 0.2532(10) 0.0322(15) Uani 1 1 d . U . . .
N1 N 0.2341(4) 0.500000 0.3809(12) 0.0269(15) Uani 1 2 d S TU P . .
C1 C 0.1227(4) 0.3678(6) 0.1167(13) 0.0219(14) Uani 1 1 d . U . . .
C2 C 0.1888(5) 0.3084(7) 0.1931(12) 0.0266(18) Uani 1 1 d . U . . .
C3 C 0.2411(5) 0.3293(7) 0.3834(11) 0.0289(16) Uani 1 1 d . U . . .
C4 C 0.2365(4) 0.4186(5) 0.4898(10) 0.0283(12) Uani 1 1 d . U . . .
C5 C 0.2389(4) 0.4140(6) 0.7020(11) 0.0350(15) Uani 1 1 d . U . . .
H5A H 0.239975 0.356158 0.771936 0.042 Uiso 1 1 calc R . . . .
C6 C 0.2398(6) 0.500000 0.8048(16) 0.035(2) Uani 1 2 d S TU P . .
H6 H 0.240951 0.500000 0.947895 0.042 Uiso 1 2 calc RS T P . .
C7 C 0.2963(7) 0.2616(8) 0.4315(17) 0.051(3) Uani 1 1 d . U . . .
H7 H 0.326874 0.267705 0.560039 0.061 Uiso 1 1 calc R . . . .
C8 C 0.3108(5) 0.1901(7) 0.3185(14) 0.033(2) Uani 1 1 d D U . . .
C9 C 0.3817(5) 0.1354(7) 0.3839(12) 0.0289(18) Uani 1 1 d D U . . .
C10 C 0.2702(6) 0.1779(7) 0.1372(15) 0.044(3) Uani 1 1 d . U . . .
H10 H 0.285048 0.131059 0.051179 0.053 Uiso 1 1 calc R . . . .
C11 C 0.2053(5) 0.2312(6) 0.0636(12) 0.0233(15) Uani 1 1 d . U . . .
H11 H 0.174722 0.217203 -0.061752 0.028 Uiso 1 1 calc R . . . .


_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
Co1 O1 2.168(6) . ?
Co1 O1 2.168(6) 2_565 ?
Co1 O4 2.069(8) 3_455 ?
Co1 O5 2.147(8) 3_454 ?
Co1 O8 2.124(6) 3_455 ?
Co1 O8 2.124(6) 4_455 ?
Co2 O2 2.100(7) 4_556 ?
Co2 O3 2.079(7) . ?
Co2 O4 2.108(5) . ?
Co2 O5 2.095(6) . ?
Co2 O6 2.201(8) . ?
Co2 O7 2.164(8) . ?
O1 C1 1.274(11) . ?
O2 C1 1.218(11) . ?
O3 C9 1.298(11) . ?
O4 H4 0.8326 . ?
O5 H5 0.8433 . ?
O6 H6A 0.9091 . ?
O6 H6B 0.8455 . ?
O7 H7A 0.8583 . ?
O7 H7B 0.8846 . ?
O8 C9 1.273(11) . ?
N1 C4 1.372(8) 2_565 ?
N1 C4 1.372(8) . ?
C1 C2 1.501(10) . ?
C2 C3 1.493(11) . ?
C2 C11 1.465(11) . ?
C3 C4 1.474(12) . ?
C3 C7 1.402(12) . ?
C4 C5 1.408(10) . ?
C5 H5A 0.9500 . ?
C5 C6 1.411(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.323(14) . ?
C8 C9 1.520(9) . ?
C8 C10 1.325(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.433(11) . ?
C11 H11 0.9500 . ?

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
O1 Co1 O1 89.1(3) 2_565 . ?
O4 Co1 O1 84.8(2) 3_455 2_565 ?
O4 Co1 O1 84.8(2) 3_455 . ?
O4 Co1 O5 179.3(4) 3_455 3_454 ?
O4 Co1 O8 95.4(2) 3_455 4_455 ?
O4 Co1 O8 95.4(2) 3_455 3_455 ?
O5 Co1 O1 95.6(3) 3_454 . ?
O5 Co1 O1 95.6(3) 3_454 2_565 ?
O8 Co1 O1 179.7(4) 3_455 . ?
O8 Co1 O1 90.73(18) 3_455 2_565 ?
O8 Co1 O1 90.73(18) 4_455 . ?
O8 Co1 O1 179.7(4) 4_455 2_565 ?
O8 Co1 O5 84.1(3) 4_455 3_454 ?
O8 Co1 O5 84.1(3) 3_455 3_454 ?
O8 Co1 O8 89.4(4) 4_455 3_455 ?
O2 Co2 O4 96.0(3) 4_556 . ?
O2 Co2 O6 89.6(4) 4_556 . ?
O2 Co2 O7 84.4(4) 4_556 . ?
O3 Co2 O2 169.0(2) . 4_556 ?
O3 Co2 O4 92.6(3) . . ?
O3 Co2 O5 92.5(3) . . ?
O3 Co2 O6 82.0(3) . . ?
O3 Co2 O7 88.6(3) . . ?
O4 Co2 O6 174.2(3) . . ?
O4 Co2 O7 91.0(3) . . ?
O5 Co2 O2 94.8(3) . 4_556 ?
O5 Co2 O4 86.91(16) . . ?
O5 Co2 O6 91.1(3) . . ?
O5 Co2 O7 177.7(3) . . ?
O7 Co2 O6 91.0(2) . . ?
C1 O1 Co1 131.4(6) . . ?
C1 O2 Co2 130.9(7) . 4_454 ?
C9 O3 Co2 127.6(6) . . ?
Co1 O4 Co2 121.8(2) 3_545 2 ?
Co1 O4 Co2 121.8(2) 3_545 . ?
Co1 O4 H4 84.9 3_545 . ?
Co2 O4 Co2 92.7(3) 2 . ?
Co2 O4 H4 119.4 2 . ?
Co2 O4 H4 119.4 . . ?
Co1 O5 H5 89.9 3_546 . ?
Co2 O5 Co1 120.2(3) . 3_546 ?
Co2 O5 Co1 120.2(3) 2 3_546 ?
Co2 O5 Co2 93.5(3) 2 . ?
Co2 O5 H5 117.8 . . ?
Co2 O5 H5 117.8 2 . ?
Co2 O6 H6A 101.4 . . ?
Co2 O6 H6B 108.1 . . ?
H6A O6 H6B 101.7 . . ?
Co2 O7 H7A 114.8 . . ?
Co2 O7 H7B 108.7 . . ?
H7A O7 H7B 85.0 . . ?
C9 O8 Co1 134.9(6) . 3_545 ?
C4 N1 C4 116.7(8) 2_565 . ?
O1 C1 C2 114.1(7) . . ?
O2 C1 O1 127.5(8) . . ?
O2 C1 C2 117.9(8) . . ?
C3 C2 C1 123.3(8) . . ?
C11 C2 C1 117.4(7) . . ?
C11 C2 C3 119.1(7) . . ?
C4 C3 C2 120.3(7) . . ?
C7 C3 C2 113.4(8) . . ?
C7 C3 C4 125.9(7) . . ?
N1 C4 C3 119.0(6) . . ?
N1 C4 C5 124.4(7) . . ?
C5 C4 C3 116.5(7) . . ?
C4 C5 H5A 121.9 . . ?
C4 C5 C6 116.2(8) . . ?
C6 C5 H5A 121.9 . . ?
C5 C6 C5 122.1(10) 2_565 . ?
C5 C6 H6 118.9 2_565 . ?
C5 C6 H6 118.9 . . ?
C3 C7 H7 116.3 . . ?
C8 C7 C3 127.5(9) . . ?
C8 C7 H7 116.3 . . ?
C7 C8 C9 118.4(9) . . ?
C7 C8 C10 119.2(9) . . ?
C10 C8 C9 121.5(9) . . ?
O3 C9 C8 115.5(8) . . ?
O8 C9 O3 123.3(7) . . ?
O8 C9 C8 121.0(8) . . ?
C8 C10 H10 118.1 . . ?
C8 C10 C11 123.8(9) . . ?
C11 C10 H10 118.1 . . ?
C2 C11 H11 122.0 . . ?
C10 C11 C2 116.1(8) . . ?
C10 C11 H11 122.0 . . ?

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
Co1 O1 C1 O2 -22.6(14) . . . . ?
Co1 O1 C1 C2 165.9(6) . . . . ?
Co1 O8 C9 O3 13.3(16) 3_545 . . . ?
Co1 O8 C9 C8 -161.4(7) 3_545 . . . ?
Co2 O2 C1 O1 -23.9(16) 4_454 . . . ?
Co2 O2 C1 C2 147.3(8) 4_454 . . . ?
Co2 O3 C9 O8 37.5(14) . . . . ?
Co2 O3 C9 C8 -147.6(7) . . . . ?
O1 C1 C2 C3 -43.2(12) . . . . ?
O1 C1 C2 C11 142.2(9) . . . . ?
O2 C1 C2 C3 144.4(10) . . . . ?
O2 C1 C2 C11 -30.2(13) . . . . ?
N1 C4 C5 C6 -0.8(11) . . . . ?
C1 C2 C3 C4 -9.5(13) . . . . ?
C1 C2 C3 C7 176.5(10) . . . . ?
C1 C2 C11 C10 177.8(9) . . . . ?
C2 C3 C4 N1 -49.9(11) . . . . ?
C2 C3 C4 C5 133.5(8) . . . . ?
C2 C3 C7 C8 7.9(17) . . . . ?
C3 C2 C11 C10 2.9(13) . . . . ?
C3 C4 C5 C6 175.7(8) . . . . ?
C3 C7 C8 C9 169.3(11) . . . . ?
C3 C7 C8 C10 0(2) . . . . ?
C4 N1 C4 C3 -174.3(5) 2_565 . . . ?
C4 N1 C4 C5 2.0(12) 2_565 . . . ?
C4 C3 C7 C8 -165.6(12) . . . . ?
C4 C5 C6 C5 -0.6(15) . . . 2_565 ?
C7 C3 C4 N1 123.2(11) . . . . ?
C7 C3 C4 C5 -53.4(13) . . . . ?
C7 C8 C9 O3 42.8(15) . . . . ?
C7 C8 C9 O8 -142.1(12) . . . . ?
C7 C8 C10 C11 -7.7(19) . . . . ?
C8 C10 C11 C2 5.8(15) . . . . ?
C9 C8 C10 C11 -176.4(10) . . . . ?
C10 C8 C9 O3 -148.3(11) . . . . ?
C10 C8 C9 O8 26.8(16) . . . . ?
C11 C2 C3 C4 165.0(8) . . . . ?
C11 C2 C3 C7 -8.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.63(5)
2 0.37(5)

