# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_DMF1-update
_audit_block_doi                 10.5517/ccdc.csd.cc25plp5
_database_code_depnum_ccdc_archive 'CCDC 2016757'
loop_
_audit_author_name
_audit_author_address
'Hewen Liu'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2020-07-16 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P-1
_symmetry_Int_Tables_number      2
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a                   10.2201
_cell_length_b                   11.2676
_cell_length_c                   11.2380
_cell_angle_alpha                90.7876
_cell_angle_beta                 91.2428
_cell_angle_gamma                93.7764
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
Cu1' Cu 0.62315 0.99017 0.00481 0.08488 Uani 0.47
O1 O 0.58009 0.82254 -0.03782 0.11042 Uani 1.00
O2 O 0.36015 0.84011 -0.04531 0.11019 Uani 1.00
O3 O 0.59634 0.95273 0.17304 0.11111 Uani 1.00
O4 O 0.37662 0.96708 0.16395 0.10352 Uani 1.00
O5' O 0.83437 0.95958 0.01782 0.12581 Uani 0.47
C1 C 0.46196 0.78168 -0.05162 0.09991 Uani 1.00
C2 C 0.44004 0.65187 -0.08016 0.11180 Uani 1.00
C3 C 0.33409 0.58210 -0.03327 0.11545 Uani 1.00
C4 C 0.31238 0.46670 -0.07981 0.12342 Uani 1.00
H4 H 0.22702 0.41166 -0.05031 0.14100 Uiso 1.00
C5 C 0.40506 0.41390 -0.14828 0.11997 Uani 1.00
H5 H 0.38937 0.31953 -0.17306 0.13800 Uiso 1.00
C6 C 0.52546 0.47516 -0.17016 0.13482 Uani 1.00
C7 C 0.53495 0.59730 -0.14536 0.11853 Uani 1.00
H7 H 0.62371 0.65164 -0.16752 0.13600 Uiso 1.00
C8 C 0.26867 0.61489 0.07999 0.14226 Uani 1.00
H8A H 0.17495 0.56096 0.08558 0.16300 Uiso 1.00
H8B H 0.24671 0.70923 0.08112 0.16300 Uiso 1.00
C9 C 0.64477 0.40889 -0.19592 0.15627 Uani 1.00
H9A H 0.70823 0.45810 -0.25924 0.17900 Uiso 1.00
H9B H 0.61428 0.32239 -0.23855 0.17900 Uiso 1.00
C10 C 0.48313 0.94634 0.21782 0.09884 Uani 1.00
C11 C 0.47250 0.90872 0.34469 0.11304 Uani 1.00
C12 C 0.35374 0.92430 0.40089 0.12401 Uani 1.00
H12 H 0.27815 0.96693 0.34946 0.14200 Uiso 0.46
C13 C 0.33683 0.90058 0.52132 0.12828 Uani 1.00
C14 C 0.43077 0.83334 0.57601 0.12607 Uani 1.00
H14 H 0.41725 0.80375 0.66769 0.14400 Uiso 1.00
C15 C 0.54931 0.81787 0.52135 0.13370 Uani 1.00
H15 H 0.62722 0.77740 0.57200 0.15300 Uiso 0.46
C16 C 0.57938 0.86863 0.41152 0.12809 Uani 1.00
C17' C 0.72127 0.89960 0.38630 0.12991 Uani 0.46
H17C H 0.74653 0.87650 0.29455 0.14800 Uiso 0.46
H17D H 0.78075 0.84859 0.44789 0.14800 Uiso 0.46
C18' C 0.23983 0.96293 0.59435 0.13642 Uani 0.46
H18C H 0.23431 0.92160 0.68262 0.15600 Uiso 0.46
H18D H 0.14071 0.95439 0.55274 0.15600 Uiso 0.46
C39 C 0.90461 0.89772 0.78633 0.00000 Uiso 1.00
N40 N 0.93100 0.83121 0.89195 0.00000 Uiso 1.00
C41 C 1.00673 0.72837 0.87937 0.00000 Uiso 1.00
C42 C 0.89284 0.86867 0.99887 0.00000 Uiso 1.00
H43 H 0.85380 0.83824 0.71852 0.00000 Uiso 1.00
H44 H 0.99725 0.93577 0.74933 0.00000 Uiso 1.00
H45 H 0.84088 0.96908 0.80999 0.00000 Uiso 1.00
H46 H 1.10734 0.75388 0.85075 0.00000 Uiso 1.00
H47 H 1.01382 0.68362 0.96560 0.00000 Uiso 1.00
H48 H 0.95927 0.66504 0.81320 0.00000 Uiso 1.00
H49 H 0.92016 0.80852 1.07210 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
Cu1' O1 1.961 . S
Cu1' O3 1.964 . S
Cu1' O4 1.963 2_675 S
Cu1' O2 1.955 2_675 S
Cu1' O5' 2.210 . S
O1 C1 1.269 . A
O2 C1 1.270 . A
O2 Cu1' 1.955 2_675 S
O3 C10 1.270 . A
O4 C10 1.271 . A
O4 Cu1' 1.963 2_675 S
O5' C42 1.238 1_554 D
C1 C2 1.494 . S
C2 C3 1.411 . A
C2 C7 1.397 . A
C3 C4 1.397 . A
C3 C8 1.503 . S
C4 C5 1.392 . S
C4 H4 1.097 . S
C5 C6 1.399 . A
C5 H5 1.096 . S
C6 C7 1.397 . A
C6 C9 1.502 . S
C7 H7 1.096 . S
C8 H8A 1.104 . S
C8 H8B 1.101 . S
C8 C9 1.595 2_665 S
C9 H9A 1.104 . S
C9 H9B 1.103 . S
C9 C8 1.595 2_665 S
C10 C11 1.497 . S
C11 C16 1.414 . A
C11 C12 1.400 . A
C12 C13 1.395 . A
C12 H12 1.095 . S
C13 C14 1.399 . A
C13 C18' 1.504 . S
C14 C15 1.390 . A
C14 H14 1.096 . S
C15 C16 1.399 . A
C15 H15 1.096 . S
C16 C17' 1.503 . S
C17' H17C 1.100 . S
C17' H17D 1.103 . S
C17' C18' 1.584 2_676 S
C18' H18C 1.103 . S
C18' H18D 1.104 . S
C18' C17' 1.584 2_676 S
C39 N40 1.442 . S
C39 H43 1.106 . S
C39 H44 1.105 . S
C39 H45 1.101 . S
N40 C41 1.442 . S
N40 C42 1.342 . S
C41 H46 1.105 . S
C41 H47 1.102 . S
C41 H48 1.105 . S
C42 H49 1.116 . S
C42 O5' 1.238 1_556 D
####################################################################### 
# 
# 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_no10_3_sq
_database_code_depnum_ccdc_archive 'CCDC 1992673'
loop_
_audit_author_name
_audit_author_address
'Xiang Xue'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_audit_creation_date             2020-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        CuCP-MOF
_chemical_formula_moiety         'C18 H13.78 Cu O5'
_chemical_formula_sum            'C18 H13.784 Cu O5'
_chemical_formula_weight         373.64
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu -1.96878 0.60861 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.065(3)
_cell_length_b                   10.8974(15)
_cell_length_c                   10.9395(15)
_cell_angle_alpha                90.676(11)
_cell_angle_beta                 91.729(16)
_cell_angle_gamma                92.725(16)
_cell_volume                     1197.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1650
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6970
_cell_measurement_theta_min      4.4680
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.8463
_exptl_absorpt_correction_T_min  0.7617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.0358
_exptl_crystal_description       cube
_exptl_crystal_F_000             378.7863
_exptl_crystal_preparation       'hydrothermal,Magnetic properties'
_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by ultraslow production'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.1554
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10735
_diffrn_reflns_theta_full        66.0458
_diffrn_reflns_theta_max         66.05
_diffrn_reflns_theta_min         4.40
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.9808
_diffrn_measured_fraction_theta_max 0.9808
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1178
_reflns_number_total             4076
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.0006
_refine_diff_density_min         -1.1401
_refine_diff_density_rms         0.1760
_refine_ls_d_res_high            0.8436
_refine_ls_d_res_low             10.0489
_refine_ls_goodness_of_fit_ref   0.8479
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4076
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.2213
_refine_ls_R_factor_gt           0.1404
_refine_ls_restrained_S_all      0.8238
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3247
_refine_ls_wR_factor_ref         0.3627
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C8-C9_$1 = C17-C18_$2 = C17'-C18'_$2
 1.53 with sigma of 0.01
 C1-O1 = C1-O2 = C10-O3 = C10-O4
 1.24 with sigma of 0.02
 C3-C8 = C6-C9 = C12-C17 = C15-C18 = C16-C17' = C13-C18' = C1-C2 = C10-C11
 1.5 with sigma of 0.01
 C11-C13 = C13-C15 = C15-C11 = C12-C14 = C14-C16 = C16-C12
 2.37 with sigma of 0.02
 C2-C4 = C4-C6 = C6-C2 = C3-C5 = C5-C7 = C7-C3
 2.37 with sigma of 0.02
 C11-C12 = C12-C13 = C13-C14 = C14-C15 = C15-C16 = C16-C11
 1.39 with sigma of 0.01
 C2-C3 = C3-C4 = C4-C5 = C5-C6 = C6-C7 = C7-C2
 1.39 with sigma of 0.01
 Cu1-O
 2.65 with sigma of 0.02
 C8-C2 \\sim C8-C4 \\sim C9-C5 \\sim C9-C7 \\sim C17-C11 \\sim C17-C13 \\sim
C18-C14 \\sim C18-C16
 with sigma of 0.02
 C17'-C11 \\sim C17'-C15 \\sim C18'-C14 \\sim C18'-C12
 with sigma of 0.02
3. Rigid bond restraints
 O1, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17') \\sim Ueq, Uanis(C18') \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cu1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C3) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
5. Others
 Sof(H12)=Sof(H15)=Sof(C17')=Sof(H17a)=Sof(H17b)=Sof(C18')=Sof(H18a)=Sof(H18b)=
 1-FVAR(1)
 Sof(H13)=Sof(H16)=Sof(C17)=Sof(C18)=FVAR(1)
6.a Riding coordinates:
 O(Ha,Hb)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C9(H9a,H9b), C17'(H17a,H17b), C18'(H18a,H18b)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Cu1 Cu 0.6269(2) 1.01533(11) -0.00131(10) 0.1272(10) Uani 1.000000 D U 2
O1 O 0.6238(9) 0.8413(6) -0.0582(5) 0.110(2) Uani 1.000000 D U .
O2 O 0.4080(10) 0.8189(6) -0.0576(5) 0.116(3) Uani 1.000000 D U .
O3 O 0.6313(9) 0.9590(6) 0.1710(6) 0.112(2) Uani 1.000000 D U .
O4 O 0.4116(9) 0.9334(5) 0.1714(5) 0.102(2) Uani 1.000000 D U .
O O 0.8566(9) 1.0661(9) -0.0345(10) 0.180(4) Uani 1.000000 D U 2
Ha H 0.9092(9) 0.9949(9) -0.0350(10) 0.270(5) Uiso 1.000000 R . 2
Hb H 0.8955(9) 1.1258(9) 0.0228(10) 0.270(5) Uiso 1.000000 R . 2
C1 C 0.5211(14) 0.7818(9) -0.0678(8) 0.101(3) Uani 1.000000 D U .
C2 C 0.5255(10) 0.6459(7) -0.1025(8) 0.102(3) Uani 1.000000 D U .
C3 C 0.4196(10) 0.5723(8) -0.1455(9) 0.116(3) Uani 1.000000 D U .
C4 C 0.4424(11) 0.4511(9) -0.1819(9) 0.119(4) Uani 1.000000 D U .
H4 H 0.3757(11) 0.4025(9) -0.2219(9) 0.143(4) Uiso 1.000000 R . .
C5 C 0.5651(10) 0.4062(9) -0.1572(8) 0.113(3) Uani 1.000000 D U .
H5 H 0.5828(10) 0.3286(9) -0.1869(8) 0.136(4) Uiso 1.000000 R . .
C6 C 0.6621(11) 0.4707(9) -0.0907(10) 0.135(4) Uani 1.000000 D U .
C7 C 0.6476(10) 0.5971(8) -0.0737(9) 0.110(3) Uani 1.000000 D U .
H7 H 0.7186(10) 0.6475(8) -0.0436(9) 0.133(4) Uiso 1.000000 R . .
C8 C 0.2776(11) 0.5976(13) -0.1249(12) 0.164(5) Uani 1.000000 D U .
H8a H 0.2595(11) 0.6779(13) -0.1572(12) 0.197(6) Uiso 1.000000 R . .
H8b H 0.2211(11) 0.5372(13) -0.1700(12) 0.197(6) Uiso 1.000000 R . .
C9 C 0.7587(14) 0.4054(13) -0.0102(12) 0.182(6) Uani 1.000000 D U .
H9a H 0.7636(14) 0.3216(13) -0.0401(12) 0.218(7) Uiso 1.000000 R . .
H9b H 0.8463(14) 0.4455(13) -0.0165(12) 0.218(7) Uiso 1.000000 R . .
C10 C 0.5235(13) 0.9318(9) 0.2174(8) 0.093(3) Uani 1.000000 D U .
C11 C 0.5331(10) 0.9003(9) 0.3538(7) 0.105(3) Uani 1.000000 D U .
C12 C 0.4221(11) 0.8545(10) 0.4144(8) 0.126(4) Uani 1.000000 D U .
H12 H 0.3392(11) 0.8462(10) 0.3746(8) 0.151(5) Uiso 0.45(2) R . 2
C13 C 0.4386(11) 0.8212(10) 0.5369(9) 0.122(4) Uani 1.000000 D U .
H13 H 0.3667(11) 0.7883(10) 0.5792(9) 0.147(4) Uiso 0.55(2) R . 1
C14 C 0.5604(11) 0.8374(10) 0.5938(9) 0.123(4) Uani 1.000000 D U .
H14 H 0.5728(11) 0.8044(10) 0.6711(9) 0.147(4) Uiso 1.000000 R . .
C15 C 0.6658(11) 0.9001(11) 0.5426(9) 0.136(4) Uani 1.000000 D U .
H15 H 0.7436(11) 0.9212(11) 0.5875(9) 0.163(5) Uiso 0.45(2) R . 2
C16 C 0.6503(11) 0.9309(11) 0.4187(9) 0.137(4) Uani 1.000000 D U .
H16 H 0.7197(11) 0.9724(11) 0.3799(9) 0.164(5) Uiso 0.55(2) R . 1
C17 C 0.2824(14) 0.889(2) 0.3834(19) 0.155(10) Uani 0.55(2) D U 1
C18 C 0.7649(18) 0.9792(18) 0.6161(17) 0.158(10) Uani 0.55(2) D U 1
C17' C 0.731(2) 1.0481(18) 0.392(2) 0.164(14) Uani 0.45(2) D U 2
H17a H 0.804(2) 1.0510(18) 0.452(2) 0.197(16) Uiso 0.45(2) R . 2
H17b H 0.769(2) 1.0340(18) 0.313(2) 0.197(16) Uiso 0.45(2) R . 2
C18' C 0.3165(19) 0.821(2) 0.612(2) 0.187(16) Uani 0.45(2) D U 2
H18a H 0.2484(19) 0.763(2) 0.578(2) 0.225(19) Uiso 0.45(2) R . 2
H18b H 0.3374(19) 0.798(2) 0.696(2) 0.225(19) Uiso 0.45(2) R . 2


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
Cu1 Cu1 2.561(4) 2_675 ?
Cu1 O1 1.987(7) . ?
Cu1 O2 1.962(7) 2_675 ?
Cu1 O3 1.989(6) . ?
Cu1 O4 1.981(6) 2_675 ?
Cu1 O 2.391(10) . ?
O1 C1 1.196(10) . ?
O2 C1 1.233(10) . ?
O3 C10 1.237(10) . ?
O4 C10 1.221(10) . ?
O Ha 0.9601 . ?
O Hb 0.9600 . ?
C1 C2 1.528(8) . ?
C2 C3 1.372(7) . ?
C2 C7 1.392(7) . ?
C3 C4 1.407(7) . ?
C3 C8 1.491(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(8) . ?
C6 C7 1.402(8) . ?
C6 C9 1.503(8) . ?
C7 H7 0.9300 . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 C9 1.533(9) 2_665 ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C10 C11 1.536(8) . ?
C11 C12 1.391(7) . ?
C11 C16 1.383(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.400(7) . ?
C12 C17 1.503(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.361(7) . ?
C13 C18' 1.500(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.406(8) . ?
C15 C18 1.496(8) . ?
C16 H16 0.9300 . ?
C16 C17' 1.515(9) . ?
C17 C18 1.532(9) 2_676 ?
C17' H17a 0.9700 . ?
C17' H17b 0.9700 . ?
C17' C18' 1.525(9) 2_676 ?
C18' H18a 0.9700 . ?
C18' H18b 0.9700 . ?

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 Cu1 O1 168.7(4) 2_675 . ?
O3 Cu1 O1 89.5(3) . . ?
O3 Cu1 O2 89.1(3) . 2_675 ?
O4 Cu1 O1 89.6(2) 2_675 . ?
O4 Cu1 O2 89.8(2) 2_675 2_675 ?
O4 Cu1 O3 170.0(3) 2_675 . ?
Ha O Cu1 112.3 . . ?
Hb O Cu1 113.5 . . ?
Hb O Ha 109.5 . . ?
O2 C1 O1 127.1(10) . . ?
C2 C1 O1 118.3(11) . . ?
C2 C1 O2 114.5(11) . . ?
C3 C2 C1 125.7(9) . . ?
C7 C2 C1 112.9(9) . . ?
C7 C2 C3 121.1(8) . . ?
C4 C3 C2 118.6(8) . . ?
C8 C3 C2 124.1(9) . . ?
C8 C3 C4 115.1(9) . . ?
H4 C4 C3 120.7(5) . . ?
C5 C4 C3 118.5(8) . . ?
C5 C4 H4 120.7(5) . . ?
H5 C5 C4 118.7(5) . . ?
C6 C5 C4 122.6(8) . . ?
C6 C5 H5 118.7(5) . . ?
C7 C6 C5 117.7(8) . . ?
C9 C6 C5 120.6(9) . . ?
C9 C6 C7 119.6(9) . . ?
C6 C7 C2 119.0(8) . . ?
H7 C7 C2 120.5(5) . . ?
H7 C7 C6 120.5(5) . . ?
H8a C8 C3 108.9(6) . . ?
H8b C8 C3 108.9(6) . . ?
H8b C8 H8a 107.7 . . ?
C9 C8 C3 113.4(11) 2_665 . ?
C9 C8 H8a 108.9(7) 2_665 . ?
C9 C8 H8b 108.9(8) 2_665 . ?
C8 C9 C6 114.0(11) 2_665 . ?
H9a C9 C6 108.7(6) . . ?
H9a C9 C8 108.7(7) . 2_665 ?
H9b C9 C6 108.7(8) . . ?
H9b C9 C8 108.7(7) . 2_665 ?
H9b C9 H9a 107.6 . . ?
O4 C10 O3 128.7(9) . . ?
C11 C10 O3 114.7(10) . . ?
C11 C10 O4 116.4(10) . . ?
C12 C11 C10 120.9(9) . . ?
C16 C11 C10 118.6(8) . . ?
C16 C11 C12 120.1(7) . . ?
C13 C12 C11 118.3(8) . . ?
C14 C13 C12 119.6(8) . . ?
H14 C14 C13 118.4(5) . . ?
C15 C14 C13 123.1(8) . . ?
C15 C14 H14 118.4(5) . . ?
C16 C15 C14 116.7(8) . . ?
C15 C16 C11 120.8(8) . . ?
H17b C17' H17a 105.9640(3) . . ?
C18' C17' H17a 105.3(14) 2_676 . ?
C18' C17' H17b 105.3(13) 2_676 . ?
H18a C18' C17' 110.6(13) . 2_676 ?
H18b C18' C17' 110.6(14) . 2_676 ?
H18b C18' H18a 108.7 . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a Lindemann tube oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Cu1 O 1 2.6500 0.0200 0.2587
C1 O1 1 1.2400 0.0200 0.0444
C1 O2 1 1.2400 0.0200 0.0068
C1 C2 1 1.5000 0.0100 -0.0276
C2 C3 1 1.3900 0.0100 0.0185
C2 C4 1 2.3700 0.0200 -0.0188
C3 C4 1 1.3900 0.0100 -0.0168
C3 C5 1 2.3700 0.0200 -0.0170
C3 C8 1 1.5000 0.0100 0.0085
C4 C5 1 1.3900 0.0100 0.0198
C4 C6 1 2.3700 0.0200 -0.0272
C5 C6 1 1.3900 0.0100 0.0272
C5 C7 1 2.3700 0.0200 0.0039
C6 C2 1 2.3700 0.0200 -0.0374
C6 C7 1 1.3900 0.0100 -0.0122
C6 C9 1 1.5000 0.0100 -0.0026
C7 C2 1 1.3900 0.0100 -0.0016
C7 C3 1 2.3700 0.0200 -0.0356
C8 C9 2_665 1.5300 0.0100 -0.0028
C10 O3 1 1.2400 0.0200 0.0027
C10 O4 1 1.2400 0.0200 0.0192
C10 C11 1 1.5000 0.0100 -0.0358
C11 C12 1 1.3900 0.0100 -0.0010
C11 C13 1 2.3700 0.0200 -0.0256
C12 C13 1 1.3900 0.0100 -0.0096
C12 C14 1 2.3700 0.0200 -0.0158
C12 C17 1 1.5000 0.0100 -0.0033
C13 C14 1 1.3900 0.0100 0.0287
C13 C15 1 2.3700 0.0200 -0.0335
C13 C18' 1 1.5000 0.0100 0.0003
C14 C15 1 1.3900 0.0100 0.0179
C14 C16 1 2.3700 0.0200 0.0055
C15 C11 1 2.3700 0.0200 -0.0555
C15 C16 1 1.3900 0.0100 -0.0159
C15 C18 1 1.5000 0.0100 0.0037
C16 C11 1 1.3900 0.0100 0.0067
C16 C12 1 2.3700 0.0200 -0.0339
C16 C17' 1 1.5000 0.0100 -0.0151
C17 C18 2_676 1.5300 0.0100 -0.0025
C17' C18' 2_676 1.5300 0.0100 0.0049

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C8 C2 1 1
C8 C4 1 1
C9 C5 1 1
C9 C7 1 1
C17 C11 1 1
C17 C13 1 1
C18 C14 1 1
C18 C16 1 1
C17' C11 1 2
C17' C15 1 2
C18' C12 1 2
C18' C14 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.4893 0.0440 0.0768
2 0.0200 2.4631 0.0430 0.0628

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
Cu1 0.1000
O1 0.0100
O2 0.0200
O3 0.0100
O4 0.0200
O 0.0100
C1 0.1000
C1 0.0100
C2 0.0100
C2 0.1000
C3 0.1000
C3 0.0100
C4 0.0100
C5 0.0100
C6 0.0100
C7 0.0100
C8 0.0100
C9 0.0100
C10 0.0100
C11 0.0100
C12 0.0100
C13 0.0100
C14 0.0100
C15 0.0100
C16 0.0100
C17 0.0200
C18 0.0200
C17' 0.0100
C18' 0.0100

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
O1 C1 0.0010 0.1397 0.0005
C1 C2 0.0010 0.1059 0.0002
C3 C8 0.0010 0.1645 -0.0004

# SQUEEZE RESULTS (Version = 150216)
# 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 0.013 0.139 0.383 511 -15 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT026_no10_3_sq           
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        29% Check 
RESPONSE: The easy delaminated2D layer structure and the non-planar symmetric cylcophane  dicarboxyl ligands caused many invalid diffractions, especially diffraction at big incident angles.
;
_vrf_PLAT602_no10_3_sq           
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Porous MOF structures. platon_squeeze_void_volume is as high as 511 A^3.
;
_vrf_PLAT027_no10_3_sq           
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      66.05 Degree
RESPONSE: Because of the the easy delaminated2D layer structure, many reflections at big incident angles are invalid.
;
_vrf_PLAT041_no10_3_sq           
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: the same.
;
_vrf_PLAT077_no10_3_sq           
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: There are random conformations in the MOFs.
;
_vrf_PLAT082_no10_3_sq           
;
PROBLEM: High R1 Value ..................................       0.14 Report
RESPONSE: Because of the easy delaminated 2D layer structure and the non-planar symmetric cylcophane  dicarboxyl ligands, it is difficult to get high quality reflections from the MOFs.
;
_vrf_PLAT234_no10_3_sq           
;
PROBLEM: Large Hirshfeld Difference C3       --C8       .       0.22 Ang.  
RESPONSE: Moderate data quality in context with desolvation.
;
_vrf_PLAT242_no10_3_sq           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C3 Check 
RESPONSE: Moderate data quality in context with desolvation.
;
_vrf_PLAT260_no10_3_sq           
;
PROBLEM: Large Average Ueq of Residue Including       Cu1      0.131 Check 
RESPONSE: This is due to the low quality of the easy delaminated 2D layer crystals and disorder of ligands.
;
_vrf_PLAT341_no10_3_sq           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01429 Ang.  
RESPONSE: Moderate data quality in context with desolvation.
;
_vrf_PLAT369_no10_3_sq           
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C1       - C2       .       1.53 Ang.  
RESPONSE: C1 is not a sp2 C.
;
_vrf_PLAT906_no10_3_sq           
;
PROBLEM: Large K Value in the Analysis of Variance ......     80.471  Check 
RESPONSE: Moderate data quality in context with desolvation.
;
_vrf_PLAT911_no10_3_sq           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.593         78 Report
RESPONSE: deleted (overflow) reflections.
;
_vrf_PLAT925_no10_3_sq           
;
PROBLEM: The Reported and Calculated Rho(max) Differ by .       1.07 eA-3  
RESPONSE: ...
;
# end Validation Reply Form
_refine_special_details          SQUEEZE
