# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_GR-MOF-26_CS2
_database_code_depnum_ccdc_archive 'CCDC 2402172'
loop_
_audit_author_name
_audit_author_address
'Pablo Salcedo'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-11-28 downloaded from the CCDC.
;
_audit_creation_date             2024-09-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            GR-MOF-26_CS2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H10 Cu I3 N3 O4, C0.5 S, H2 O'
_chemical_formula_sum            'C18.50 H12 Cu I3 N3 O5 S'
_chemical_formula_weight         832.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu I N O C H'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.687(9)
_cell_length_b                   18.051(2)
_cell_length_c                   10.844(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.47(16)
_cell_angle_gamma                90
_cell_volume                     2405(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4067
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.0710
_cell_measurement_theta_min      2.1910
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.654
_exptl_absorpt_coefficient_mu    4.881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.0055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.759
_diffrn_reflns_Laue_measured_fraction_max 0.759
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6797
_diffrn_reflns_point_group_measured_fraction_full 0.759
_diffrn_reflns_point_group_measured_fraction_max 0.759
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.005
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.759
_diffrn_measured_fraction_theta_max 0.759
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -63.92 120.08   1.00   80.00  19.64  -0.86 -59.25    --   184
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0854112000
_diffrn_orient_matrix_UB_12      -0.0194395000
_diffrn_orient_matrix_UB_13      0.0431339000
_diffrn_orient_matrix_UB_21      -0.0165139000
_diffrn_orient_matrix_UB_22      -0.0012499000
_diffrn_orient_matrix_UB_23      -0.0467350000
_diffrn_orient_matrix_UB_31      0.0477901000
_diffrn_orient_matrix_UB_32      0.0341781000
_diffrn_orient_matrix_UB_33      0.0226394000
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2432
_reflns_number_total             3226
_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       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'PROGRAM:BIS V6.2.14/2020-05-01                                                  '
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.800
_refine_diff_density_min         -3.779
_refine_diff_density_rms         0.489
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3226
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.1299
_refine_ls_restrained_S_all      1.108
_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)+(0.0423P)²+635.5733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3067
_refine_ls_wR_factor_ref         0.3303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
I3 \\sim I2 \\sim C5 \\sim C4 \\sim C6 \\sim C3 \\sim N3 \\sim C7 \\sim C8
\\sim I1 \\sim C2 \\sim O4 \\sim O3 \\sim C1 \\sim O1 \\sim O2 \\sim Cu1 \\sim
N1 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C16 \\sim
C15 \\sim C18 \\sim C17 \\sim N2 \\sim Cu2: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
C15 \\sim I2 \\sim C5 \\sim C4 \\sim C6 \\sim C3 \\sim N3 \\sim C7 \\sim C8
\\sim I1 \\sim C2 \\sim I3 \\sim O4 \\sim O3 \\sim C1 \\sim O1 \\sim O2 \\sim
Cu1 \\sim N1 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim
C16 \\sim C18 \\sim C17 \\sim N2 \\sim Cu2: within 2A with sigma of 0.015 and
sigma for terminal atoms of 0.03 within 2A
C1S \\sim S1S: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cu2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB)
3.b Rotating group:
 N3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C9(H9), C16(H16), C15(H15), C12(H12), C11(H11), C10(H10), C17(H17)
3.d Fitted hexagon refined as free rotating group:
 C5(C4,C3,C2,C7,C6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
I2 I 0.5962(2) 0.23228(15) 0.3979(3) 0.0337(7) Uani 1 1 d . . . . .
I1 I 0.9326(2) 0.25448(14) 0.0926(3) 0.0326(7) Uani 1 1 d . . . . .
I3 I 0.6709(2) 0.52375(16) 0.1575(3) 0.0473(9) Uani 1 1 d . . . . .
Cu1 Cu 1.000000 0.500000 0.000000 0.0258(14) Uani 1 2 d S U P . .
Cu2 Cu 0.500000 1.000000 0.000000 0.0371(17) Uani 1 2 d S U P . .
O1 O 0.9386(19) 0.4537(13) 0.133(2) 0.027(4) Uani 1 1 d . U . . .
C13 C 0.782(3) 0.715(2) -0.015(4) 0.029(5) Uani 1 1 d . U . . .
N1 N 0.903(2) 0.5894(17) -0.006(3) 0.031(5) Uani 1 1 d . U . . .
N2 N 0.588(3) 0.9103(17) -0.020(3) 0.033(5) Uani 1 1 d . U . . .
C5 C 0.6797(19) 0.2940(11) 0.288(2) 0.028(6) Uani 1 1 d G U . . .
C4 C 0.7582(19) 0.2614(9) 0.236(2) 0.021(5) Uani 1 1 d G U . . .
C3 C 0.8147(17) 0.3041(11) 0.167(2) 0.023(5) Uani 1 1 d G U . . .
C2 C 0.7928(18) 0.3794(10) 0.150(2) 0.022(5) Uani 1 1 d G U . . .
C7 C 0.7144(18) 0.4120(9) 0.202(2) 0.024(5) Uani 1 1 d G U . . .
C6 C 0.6578(17) 0.3693(11) 0.271(2) 0.028(5) Uani 1 1 d G U . . .
C18 C 0.550(3) 0.850(2) -0.072(4) 0.038(6) Uani 1 1 d . U . . .
H18 H 0.473340 0.849318 -0.109683 0.045 Uiso 1 1 calc R U . . .
C1 C 0.852(3) 0.422(2) 0.067(4) 0.026(5) Uani 1 1 d . U . . .
C9 C 0.921(3) 0.633(2) 0.096(4) 0.032(6) Uani 1 1 d . U . . .
H9 H 0.974496 0.620876 0.171824 0.038 Uiso 1 1 calc R U . . .
C16 C 0.605(3) 0.788(2) -0.081(4) 0.031(6) Uani 1 1 d . U . . .
H16 H 0.569810 0.746455 -0.127979 0.037 Uiso 1 1 calc R U . . .
C15 C 0.763(3) 0.851(2) 0.034(4) 0.035(6) Uani 1 1 d . U . . .
H15 H 0.838535 0.854647 0.070849 0.042 Uiso 1 1 calc R U . . .
N3 N 0.774(3) 0.1855(18) 0.253(3) 0.035(7) Uani 1 1 d . U . . .
H3A H 0.744481 0.168604 0.314911 0.042 Uiso 1 1 d R U . . .
H3B H 0.742361 0.161229 0.181588 0.042 Uiso 1 1 d R U . . .
C14 C 0.716(3) 0.784(2) -0.018(4) 0.031(5) Uani 1 1 d . U . . .
O2 O 0.822(2) 0.4259(14) -0.046(3) 0.032(6) Uani 1 1 d . U . . .
O4 O 0.471(2) 0.3999(16) 0.251(3) 0.041(7) Uani 1 1 d . U . . .
C12 C 0.764(3) 0.667(2) -0.119(4) 0.028(6) Uani 1 1 d . U . . .
H12 H 0.709243 0.676849 -0.194696 0.034 Uiso 1 1 calc R U . . .
C11 C 0.857(3) 0.698(2) 0.089(4) 0.034(6) Uani 1 1 d . U . . .
H11 H 0.869180 0.729910 0.160836 0.041 Uiso 1 1 calc R U . . .
C8 C 0.562(3) 0.407(2) 0.315(4) 0.030(5) Uani 1 1 d . U . . .
C10 C 0.826(3) 0.606(2) -0.110(4) 0.030(6) Uani 1 1 d . U . . .
H10 H 0.814858 0.572939 -0.181001 0.035 Uiso 1 1 calc R U . . .
C17 C 0.694(3) 0.913(2) 0.029(4) 0.035(6) Uani 1 1 d . U . . .
H17 H 0.725394 0.958134 0.063878 0.042 Uiso 1 1 calc R U . . .
O3 O 0.5966(19) 0.4394(14) 0.422(2) 0.025(5) Uani 1 1 d . U . . .
S1S S 0.901(3) 0.4447(16) 0.490(4) 0.198(18) Uani 1 1 d . U . . .
C1S C 1.000000 0.500000 0.500000 0.20(3) Uani 1 2 d S U P . .
O1W O 0.641(2) 0.4764(18) -0.272(4) 0.062(11) Uani 1 1 d G . . . .
H1WA H 0.626951 0.507667 -0.216761 0.093 Uiso 1 1 d G U . . .
H1WB H 0.659654 0.435889 -0.228447 0.093 Uiso 1 1 d G U . . .


_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
I2 C5 2.103(14) . ?
I1 C3 2.074(15) . ?
I3 C7 2.115(15) . ?
Cu1 O1 1.99(3) . ?
Cu1 O1 1.99(3) 3_765 ?
Cu1 N1 2.02(3) 3_765 ?
Cu1 N1 2.02(3) . ?
Cu2 N2 2.01(3) . ?
Cu2 N2 2.01(3) 3_675 ?
Cu2 O3 1.98(2) 4_575 ?
Cu2 O3 1.98(2) 2_655 ?
O1 C1 1.29(4) . ?
C13 C14 1.50(5) . ?
C13 C12 1.40(5) . ?
C13 C11 1.32(6) . ?
N1 C9 1.33(5) . ?
N1 C10 1.33(5) . ?
N2 C18 1.26(5) . ?
N2 C17 1.32(5) . ?
C5 C4 1.3900 . ?
C5 C6 1.3900 . ?
C4 C3 1.3900 . ?
C4 N3 1.39(4) . ?
C3 C2 1.3900 . ?
C2 C7 1.3900 . ?
C2 C1 1.52(4) . ?
C7 C6 1.3900 . ?
C6 C8 1.58(4) . ?
C18 H18 0.9500 . ?
C18 C16 1.35(5) . ?
C1 O2 1.18(5) . ?
C9 H9 0.9500 . ?
C9 C11 1.41(5) . ?
C16 H16 0.9500 . ?
C16 C14 1.41(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.39(6) . ?
C15 C17 1.41(5) . ?
N3 H3A 0.8950 . ?
N3 H3B 0.8943 . ?
O4 C8 1.19(5) . ?
C12 H12 0.9500 . ?
C12 C10 1.34(5) . ?
C11 H11 0.9500 . ?
C8 O3 1.27(5) . ?
C10 H10 0.9500 . ?
C17 H17 0.9500 . ?
S1S C1S 1.59(3) . ?
O1W H1WA 0.8699 . ?
O1W H1WB 0.8698 . ?

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 Cu1 O1 180.0 . 3_765 ?
O1 Cu1 N1 90.8(12) 3_765 3_765 ?
O1 Cu1 N1 90.8(12) . . ?
O1 Cu1 N1 89.2(12) . 3_765 ?
O1 Cu1 N1 89.2(12) 3_765 . ?
N1 Cu1 N1 180.0 3_765 . ?
N2 Cu2 N2 180.0 . 3_675 ?
O3 Cu2 N2 88.8(11) 2_655 3_675 ?
O3 Cu2 N2 88.8(11) 4_575 . ?
O3 Cu2 N2 91.2(11) 4_575 3_675 ?
O3 Cu2 N2 91.2(11) 2_655 . ?
O3 Cu2 O3 180.0 4_575 2_655 ?
C1 O1 Cu1 103(2) . . ?
C12 C13 C14 122(3) . . ?
C11 C13 C14 119(4) . . ?
C11 C13 C12 119(3) . . ?
C9 N1 Cu1 118(3) . . ?
C9 N1 C10 121(3) . . ?
C10 N1 Cu1 121(3) . . ?
C18 N2 Cu2 125(3) . . ?
C18 N2 C17 117(3) . . ?
C17 N2 Cu2 118(3) . . ?
C4 C5 I2 121.2(11) . . ?
C4 C5 C6 120.0 . . ?
C6 C5 I2 118.8(11) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 N3 117.1(19) . . ?
C3 C4 N3 122.9(19) . . ?
C4 C3 I1 119.3(11) . . ?
C2 C3 I1 120.7(11) . . ?
C2 C3 C4 120.0 . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 117.3(18) . . ?
C7 C2 C1 122.6(18) . . ?
C2 C7 I3 118.9(11) . . ?
C6 C7 I3 120.7(11) . . ?
C6 C7 C2 120.0 . . ?
C5 C6 C8 121.9(19) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C8 117.8(19) . . ?
N2 C18 H18 116.5 . . ?
N2 C18 C16 127(4) . . ?
C16 C18 H18 116.5 . . ?
O1 C1 C2 112(3) . . ?
O2 C1 O1 124(3) . . ?
O2 C1 C2 124(3) . . ?
N1 C9 H9 121.0 . . ?
N1 C9 C11 118(4) . . ?
C11 C9 H9 121.0 . . ?
C18 C16 H16 120.6 . . ?
C18 C16 C14 119(4) . . ?
C14 C16 H16 120.6 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C17 118(4) . . ?
C17 C15 H15 120.8 . . ?
C4 N3 H3A 111.4 . . ?
C4 N3 H3B 110.3 . . ?
H3A N3 H3B 107.8 . . ?
C16 C14 C13 122(3) . . ?
C15 C14 C13 123(3) . . ?
C15 C14 C16 115(3) . . ?
C13 C12 H12 120.7 . . ?
C10 C12 C13 119(4) . . ?
C10 C12 H12 120.7 . . ?
C13 C11 C9 121(4) . . ?
C13 C11 H11 119.3 . . ?
C9 C11 H11 119.3 . . ?
O4 C8 C6 118(3) . . ?
O4 C8 O3 130(4) . . ?
O3 C8 C6 111(3) . . ?
N1 C10 C12 122(4) . . ?
N1 C10 H10 118.8 . . ?
C12 C10 H10 118.8 . . ?
N2 C17 C15 123(4) . . ?
N2 C17 H17 118.3 . . ?
C15 C17 H17 118.3 . . ?
C8 O3 Cu2 122(2) . 2_645 ?
S1S C1S S1S 180.0 . 3_766 ?
H1WA O1W H1WB 104.5 . . ?

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
I2 C5 C4 C3 -177.8(19) . . . . ?
I2 C5 C4 N3 4(2) . . . . ?
I2 C5 C6 C7 177.9(18) . . . . ?
I2 C5 C6 C8 -8(2) . . . . ?
I1 C3 C2 C7 -179.3(17) . . . . ?
I1 C3 C2 C1 5(2) . . . . ?
I3 C7 C6 C5 173.2(17) . . . . ?
I3 C7 C6 C8 -1(2) . . . . ?
Cu1 O1 C1 C2 177.9(19) . . . . ?
Cu1 O1 C1 O2 -3(4) . . . . ?
Cu1 N1 C9 C11 176(3) . . . . ?
Cu1 N1 C10 C12 -177(3) . . . . ?
Cu2 N2 C18 C16 -176(3) . . . . ?
Cu2 N2 C17 C15 173(3) . . . . ?
C13 C12 C10 N1 0(6) . . . . ?
N1 C9 C11 C13 1(6) . . . . ?
N2 C18 C16 C14 5(7) . . . . ?
C5 C4 C3 I1 179.3(17) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C6 C8 O4 -78(4) . . . . ?
C5 C6 C8 O3 99(3) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C8 174(3) . . . . ?
C4 C3 C2 C7 0.0 . . . . ?
C4 C3 C2 C1 -176(3) . . . . ?
C3 C2 C7 I3 -173.4(17) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C2 C1 O1 -96(3) . . . . ?
C3 C2 C1 O2 86(4) . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C2 C7 C6 C8 -174(3) . . . . ?
C7 C2 C1 O1 89(3) . . . . ?
C7 C2 C1 O2 -90(4) . . . . ?
C7 C6 C8 O4 96(4) . . . . ?
C7 C6 C8 O3 -87(3) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C5 C4 N3 -178(3) . . . . ?
C6 C8 O3 Cu2 174.8(17) . . . 2_645 ?
C18 N2 C17 C15 -4(6) . . . . ?
C18 C16 C14 C13 176(4) . . . . ?
C18 C16 C14 C15 -8(6) . . . . ?
C1 C2 C7 I3 2(3) . . . . ?
C1 C2 C7 C6 176(3) . . . . ?
C9 N1 C10 C12 1(6) . . . . ?
N3 C4 C3 I1 -3(3) . . . . ?
N3 C4 C3 C2 178(3) . . . . ?
C14 C13 C12 C10 180(3) . . . . ?
C14 C13 C11 C9 180(4) . . . . ?
C14 C15 C17 N2 0(6) . . . . ?
O4 C8 O3 Cu2 -9(6) . . . 2_645 ?
C12 C13 C14 C16 36(6) . . . . ?
C12 C13 C14 C15 -139(4) . . . . ?
C12 C13 C11 C9 1(6) . . . . ?
C11 C13 C14 C16 -143(4) . . . . ?
C11 C13 C14 C15 42(6) . . . . ?
C11 C13 C12 C10 -1(6) . . . . ?
C10 N1 C9 C11 -2(6) . . . . ?
C17 N2 C18 C16 1(7) . . . . ?
C17 C15 C14 C13 -178(4) . . . . ?
C17 C15 C14 C16 6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.735
_oxdiff_exptl_absorpt_empirical_full_min 0.484
_vrf_PLAT029_GR-MOF-26_CS2       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.759 Why?  
RESPONSE: During the diffraction experiment, an unexpected error occured 
due to the failure of the X-ray generator, being not possible to complete
the measurement. 
;
_vrf_PLAT149_GR-MOF-26_CS2       
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.16 Degree
RESPONSE: The large error in the beta angle may be related with the data 
incompletness
;
_vrf_PLAT342_GR-MOF-26_CS2       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.05647 Ang.  
RESPONSE: The low C-C bond precision is due to the data incompletness
;
_vrf_PLAT911_GR-MOF-26_CS2       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595       1024 Report
RESPONSE: The uncompleate data set was caused by a failure in the X-ray 
generator
;
_vrf_PLAT971_GR-MOF-26_CS2       
;
PROBLEM: Check Calcd Resid. Dens.  0.90Ang From I001            3.99 eA-3  
RESPONSE: No sensitive chemical species were possible to assign to the
residual electron density
;
_vrf_PLAT972_GR-MOF-26_CS2       
;
PROBLEM: Check Calcd Resid. Dens.  0.91Ang From I001           -4.19 eA-3  
RESPONSE: No sensitive chemical species were possible to assign to the
residual electron density
;
####################################################################### 
# 
# 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_mo_GR-MOF-26_AcN
_database_code_depnum_ccdc_archive 'CCDC 2402176'
loop_
_audit_author_name
_audit_author_address
'Pablo Salcedo'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-11-28 downloaded from the CCDC.
;
_audit_creation_date             2024-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            GR-MOF-26_AcN
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H10 Cu I3 N3 O4, 2[H2O]'
_chemical_formula_sum            'C18 H14 Cu I3 N3 O6'
_chemical_formula_weight         812.56
_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 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.051(3)
_cell_length_b                   17.718(4)
_cell_length_c                   10.745(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.288(7)
_cell_angle_gamma                90
_cell_volume                     2407.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    457
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      15.72
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    4.791
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5303
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0837 before and 0.0640 after correction.
The Ratio of minimum to maximum transmission is 0.7122.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.1133
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4477
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        20.815
_diffrn_reflns_theta_max         20.815
_diffrn_reflns_theta_min         1.978
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.894
_reflns_Friedel_fraction_max     0.894
_reflns_number_gt                950
_reflns_number_total             2391
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.464
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.262
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     455
_refine_ls_R_factor_all          0.2733
_refine_ls_R_factor_gt           0.1545
_refine_ls_restrained_S_all      1.640
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4009
_refine_ls_wR_factor_ref         0.4983
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5(3)
 0.5(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
3. Restrained distances
 O3B-C8B = O4B-C8B
 1.23 with sigma of 0.02
 O3B-O4B
 2 with sigma of 0.02
 N3B-C4B
 1.4 with sigma of 0.02
 N3A-C4A
 1.4 with sigma of 0.02
 C1A-C2A
 1.45 with sigma of 0.02
 C6B-C8B
 1.45 with sigma of 0.02
 C8A-C6A
 1.45 with sigma of 0.02
 O3A-O4A
 2 with sigma of 0.02
 O2A-C1A = O1A-C1A
 1.22 with sigma of 0.02
 O1B-C1B = O2B-C1B
 1.23 with sigma of 0.02
 O2B-O1B
 2.2 with sigma of 0.02
 O2A-O1A
 2.2 with sigma of 0.02
 C6A-I3A \\sim I3A-C2A
 with sigma of 0.02
 C5A-N3A \\sim N3A-C3A
 with sigma of 0.02
 O3B-C8B \\sim O3A-C8A \\sim O4B-C8B \\sim O4A-C8A
 with sigma of 0.01
 C4A-N3A \\sim C4B-N3B
 with sigma of 0.02
 C2A-C1A \\sim C2B-C1B
 with sigma of 0.02
 C5A-N3A \\sim C5B-N3B
 with sigma of 0.04
 C3A-N3A \\sim C3B-N3B
 with sigma of 0.04
 C3A-C1A \\sim C1A-C7A
 with sigma of 0.02
 O4B-C6B \\sim C6B-O3B
 with sigma of 0.01
 O1A-C1A \\sim O1B-C1B
 with sigma of 0.02
 I1A-C3A \\sim I1B-C3B
 with sigma of 0.02
 C2A-I3A \\sim I3A-C6A
 with sigma of 0.02
 O1A-C2A \\sim O1B-C2B
 with sigma of 0.04
 I2A-C5A \\sim I2B-C5B
 with sigma of 0.02
 C7A-C1A \\sim C7B-C1B
 with sigma of 0.04
 Cu1-O1A \\sim Cu1-O1B
 with sigma of 0.04
 C6A-I2A \\sim I2A-C4A
 with sigma of 0.02
 Cu1-C1A \\sim Cu1-C1B
 with sigma of 0.04
 I3A-C7A \\sim I3B-C7B
 with sigma of 0.02
 C3A-C1A \\sim C3B-C1B
 with sigma of 0.04
 C5A-C6A \\sim C5B-C6B
 with sigma of 0.02
 C4A-I1A \\sim I1A-C2A
 with sigma of 0.02
 C5A-C4A \\sim C5B-C4B
 with sigma of 0.02
 C6A-C7A \\sim C6B-C7B
 with sigma of 0.02
 C7A-C2A \\sim C7B-C2B
 with sigma of 0.02
 C2A-C3A \\sim C2B-C3B
 with sigma of 0.02
 C3A-C4A \\sim C3B-C4B
 with sigma of 0.02
 I1A-C2A \\sim I1B-C2B
 with sigma of 0.04
 I1A-C4A \\sim I1B-C4B
 with sigma of 0.04
 I2A-C6A \\sim I2B-C6B
 with sigma of 0.04
 I2A-C4A \\sim I2B-C4B
 with sigma of 0.04
 Cu1-C2A \\sim Cu1-C2B
 with sigma of 0.04
 I3A-C6A \\sim I3B-C6B
 with sigma of 0.04
 I3A-C2A \\sim I3B-C2B
 with sigma of 0.04
 C5A-C7A \\sim C5B-C7B
 with sigma of 0.04
 C5A-C3A \\sim C5B-C3B
 with sigma of 0.04
 C6A-C2A \\sim C6B-C2B
 with sigma of 0.04
 C6A-C4A \\sim C6B-C4B
 with sigma of 0.04
 C7A-C3A \\sim C7B-C3B
 with sigma of 0.04
 C2A-C4A \\sim C2B-C4B
 with sigma of 0.04
 C8A-C6A \\sim C6B-C8B
 with sigma of 0.01
 O3A-C6A \\sim C6A-O4A
 with sigma of 0.02
 C5B-C8B \\sim C8B-C7B
 with sigma of 0.001
 O2B-C2B \\sim C2B-O1B
 with sigma of 0.01
 Cu1-N1A \\sim Cu1-N1B
 with sigma of 0.02
 N1A-C10A \\sim N1B-C10B
 with sigma of 0.02
 N1A-C9A \\sim N1B-C9B
 with sigma of 0.02
 C10A-C12A \\sim C10B-C12B
 with sigma of 0.02
 C12A-C13A \\sim C12B-C13B
 with sigma of 0.02
 C13A-C11A \\sim C13B-C11B
 with sigma of 0.02
 C13A-C14A \\sim C13B-C14B
 with sigma of 0.02
 C11A-C9A \\sim C11B-C9B
 with sigma of 0.02
 C14A-C16A \\sim C14B-C16B
 with sigma of 0.02
 C14A-C15A \\sim C14B-C15B
 with sigma of 0.02
 C16A-C18A \\sim C16B-C18B
 with sigma of 0.02
 C18A-N2A \\sim C18B-N2B
 with sigma of 0.02
 N2A-C17A \\sim N2B-C17B
 with sigma of 0.02
 C17A-C15A \\sim C17B-C15B
 with sigma of 0.02
 Cu1-C10A \\sim Cu1-C10B
 with sigma of 0.04
 Cu1-C9A \\sim Cu1-C9B
 with sigma of 0.04
 N1A-C12A \\sim N1B-C12B
 with sigma of 0.04
 N1A-C11A \\sim N1B-C11B
 with sigma of 0.04
 C10A-C13A \\sim C10B-C13B
 with sigma of 0.04
 C10A-C9A \\sim C10B-C9B
 with sigma of 0.04
 C12A-C11A \\sim C12B-C11B
 with sigma of 0.04
 C12A-C14A \\sim C12B-C14B
 with sigma of 0.04
 C13A-C9A \\sim C13B-C9B
 with sigma of 0.04
 C13A-C16A \\sim C13B-C16B
 with sigma of 0.04
 C13A-C15A \\sim C13B-C15B
 with sigma of 0.04
 C11A-C14A \\sim C11B-C14B
 with sigma of 0.04
 C14A-C18A \\sim C14B-C18B
 with sigma of 0.04
 C14A-C17A \\sim C14B-C17B
 with sigma of 0.04
 C16A-N2A \\sim C16B-N2B
 with sigma of 0.04
 C16A-C15A \\sim C16B-C15B
 with sigma of 0.04
 C18A-C17A \\sim C18B-C17B
 with sigma of 0.04
 N2A-C15A \\sim N2B-C15B
 with sigma of 0.04
 C5A-C8A \\sim C8A-C7A
 with sigma of 0.01
4. Restrained planarity
 I1A, I2A, I3A, N3A, C1A, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma of 0.1
 O3B, O4B, C6B, C8B
 with sigma of 0.1
 O3A, O4A, C6A, C8A
 with sigma of 0.1
 C13B, C14B, C15B, C16B
 with sigma of 0.1
 C2B, C3B, C4B, C5B, C6B, C7B, C8B
 with sigma of 0.1
 I3B, C2B, C3B, C4B, C5B, C6B, C7B
 with sigma of 0.1
 C1B, C2B, C3B, C4B, C5B, C6B, C7B
 with sigma of 0.1
 O1B, O2B, C1B, C2B
 with sigma of 0.1
 C13A, C14A, C15A, C16A
 with sigma of 0.1
 C11B, C12B, C13B, C14B
 with sigma of 0.1
 I1B, C2B, C3B, C4B, C5B, C6B, C7B
 with sigma of 0.1
 C2A, C3A, C4A, C5A, C6A, C7A, C8A
 with sigma of 0.1
 C11A, C12A, C13A, C14A
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
I1A \\sim I2A \\sim I3A \\sim O1A \\sim N3A \\sim C1A \\sim C2A \\sim C3A \\sim
C4A \\sim C5A \\sim C6A \\sim C7A \\sim I1B \\sim I2B \\sim I3B \\sim O1B \\sim
N3B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N1A \\sim N2A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A
\\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim N1B \\sim N2B \\sim C9B \\sim
C10B \\sim C11B \\sim C12B \\sim C13B \\sim C14B \\sim C15B \\sim C16B \\sim
C17B \\sim C18B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C8A \\sim C8B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(O3B) = Uanis(O3A)
Uanis(O4A) = Uanis(O4B)
Uanis(O3B) = Uanis(O4B) = Uanis(O4A) = Uanis(O3A) = Uanis(O1A) = Uanis(O1B) =
Uanis(O2A) = Uanis(O2B)
Uanis(C1A) = Uanis(C1B) = Uanis(C8A) = Uanis(C8B)
6. Rigid body (RIGU) restrains
 O3B, O4B, C8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 I1B, I2B, I3B, O1B, N3B, C1B, C2B, C3B, C4B, C5B, C6B, C7B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 I1A, I2A, I3A, O1A, N3A, C1A, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3A, O4A, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, N2A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1B, N2B, C9B, C10B, C11B, C12B, C13B, C14B, C15B, C16B, C17B, C18B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: I1A(0.5) I2A(0.5) I3A(0.5) O1A(0.5) O2A(0.5) O3A(0.5) O4A(0.5)
 N1A(0.5) C10A(0.5) H10A(0.5) C12A(0.5) H12A(0.5) C13A(0.5) C11A(0.5) H11A(0.5)
 C9A(0.5) H9A(0.5) N3A(0.5) H3AA(0.5) H3AB(0.5) C1A(0.5) C5A(0.5) C6A(0.5)
 C7A(0.5) C2A(0.5) C3A(0.5) C4A(0.5) C8A(0.5) C14A(0.5) C16A(0.5) H16A(0.5)
 C18A(0.5) H18A(0.5) N2A(0.5) C17A(0.5) H17A(0.5) C15A(0.5) H15A(0.5) I1B(0.5)
 I2B(0.5) I3B(0.5) O1B(0.5) O2B(0.5) O3B(0.5) O4B(0.5) N1B(0.5) C10B(0.5)
 H10B(0.5) C12B(0.5) H12B(0.5) C13B(0.5) C11B(0.5) H11B(0.5) C9B(0.5) H9B(0.5)
 N3B(0.5) H3BA(0.5) H3BB(0.5) C1B(0.5) C5B(0.5) C6B(0.5) C7B(0.5) C2B(0.5)
 C3B(0.5) C4B(0.5) C8B(0.5) C14B(0.5) C16B(0.5) H16B(0.5) C18B(0.5) H18B(0.5)
 N2B(0.5) C17B(0.5) H17B(0.5) C15B(0.5) H15B(0.5)
8.a Riding coordinates:
 N3A(H3AA,H3AB), N3B(H3BA,H3BB)
8.b Aromatic/amide H refined with riding coordinates:
 C10A(H10A), C12A(H12A), C11A(H11A), C9A(H9A), C16A(H16A), C18A(H18A),
 C17A(H17A), C15A(H15A), C10B(H10B), C12B(H12B), C11B(H11B), C9B(H9B),
 C16B(H16B), C18B(H18B), C17B(H17B), C15B(H15B)
8.c Fitted hexagon refined as free rotating group:
 N1A(C10A,C12A,C13A,C11A,C9A), C5A(C6A,C7A,C2A,C3A,C4A), C14A(C16A,C18A,N2A,
 C17A,C15A), N1B(C10B,C12B,C13B,C11B,C9B), C5B(C6B,C7B,C2B,C3B,C4B), C14B(C16B,
 C18B,N2B,C17B,C15B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cu1 Cu 0.3735(18) 0.2502(10) 0.628(3) 0.206(8) Uani 1 1 d D . . . .
I1A I 0.428(2) -0.0001(15) 0.502(3) 0.203(11) Uani 0.5 1 d D U P A 1
I2A I 0.771(3) -0.0241(19) 0.221(5) 0.244(15) Uani 0.5 1 d D U P A 1
I3A I 0.647(2) 0.2834(10) 0.392(3) 0.204(8) Uani 0.5 1 d D U P A 1
O1A O 0.488(7) 0.187(7) 0.609(4) 0.161(4) Uani 0.5 1 d D U P A 1
O2A O 0.407(6) 0.189(8) 0.407(6) 0.161(4) Uani 0.5 1 d D . P A 1
O3A O 0.856(4) 0.179(6) 0.317(8) 0.161(4) Uani 0.5 1 d D . P A 1
O4A O 0.750(7) 0.177(6) 0.148(6) 0.161(4) Uani 0.5 1 d D . P A 1
N1A N 0.443(5) 0.359(3) 0.622(8) 0.105(11) Uani 0.5 1 d DG U P A 1
C10A C 0.549(6) 0.348(3) 0.680(9) 0.105(11) Uiso 0.5 1 d DG U P A 1
H10A H 0.572858 0.300428 0.717117 0.127 Uiso 0.5 1 calc R U P A 1
C12A C 0.622(5) 0.406(4) 0.683(9) 0.105(11) Uiso 0.5 1 d DG U P A 1
H12A H 0.694351 0.398268 0.722720 0.126 Uiso 0.5 1 calc R U P A 1
C13A C 0.587(6) 0.476(4) 0.629(7) 0.105(10) Uiso 0.5 1 d DG U P A 1
C11A C 0.481(7) 0.487(3) 0.571(8) 0.106(11) Uiso 0.5 1 d DG U P A 1
H11A H 0.457236 0.534673 0.534180 0.127 Uiso 0.5 1 calc R U P A 1
C9A C 0.409(5) 0.429(4) 0.568(8) 0.105(11) Uiso 0.5 1 d DG U P A 1
H9A H 0.335745 0.436833 0.528574 0.126 Uiso 0.5 1 calc R U P A 1
N3A N 0.588(3) -0.069(2) 0.357(4) 0.165(14) Uani 0.5 1 d D U P A 1
H3AA H 0.639461 -0.084161 0.320005 0.198 Uiso 0.5 1 d R U P A 1
H3AB H 0.526001 -0.075581 0.296525 0.198 Uiso 0.5 1 d R U P A 1
C1A C 0.486(3) 0.177(2) 0.496(3) 0.1614(18) Uani 0.5 1 d D U P A 1
C5A C 0.676(2) 0.0438(16) 0.313(3) 0.167(10) Uiso 0.5 1 d DG U P A 1
C6A C 0.6893(18) 0.1217(16) 0.320(2) 0.167(10) Uiso 0.5 1 d DG U P A 1
C7A C 0.6269(18) 0.1651(15) 0.380(2) 0.167(9) Uiso 0.5 1 d DG U P A 1
C2A C 0.5516(17) 0.1306(16) 0.433(2) 0.165(5) Uiso 0.5 1 d DG U P A 1
C3A C 0.5386(17) 0.0528(16) 0.425(2) 0.167(9) Uiso 0.5 1 d DG U P A 1
C4A C 0.6009(19) 0.0094(15) 0.365(3) 0.166(10) Uiso 0.5 1 d DG U P A 1
C8A C 0.766(3) 0.158(2) 0.261(5) 0.1614(18) Uani 0.5 1 d D U P A 1
C14A C 0.655(6) 0.544(4) 0.623(7) 0.103(10) Uiso 0.5 1 d DG U P A 1
C16A C 0.763(6) 0.542(4) 0.679(8) 0.103(11) Uiso 0.5 1 d DG U P A 1
H16A H 0.794213 0.497892 0.722835 0.123 Uiso 0.5 1 calc R U P A 1
C18A C 0.825(5) 0.604(5) 0.670(9) 0.104(11) Uiso 0.5 1 d DG U P A 1
H18A H 0.899028 0.603125 0.708473 0.125 Uiso 0.5 1 calc R U P A 1
N2A N 0.779(7) 0.669(4) 0.606(9) 0.102(10) Uani 0.5 1 d DG U P A 1
C17A C 0.671(7) 0.671(4) 0.550(9) 0.107(11) Uiso 0.5 1 d DG U P A 1
H17A H 0.640060 0.714550 0.505906 0.128 Uiso 0.5 1 calc R U P A 1
C15A C 0.609(5) 0.608(4) 0.558(8) 0.104(11) Uiso 0.5 1 d DG U P A 1
H15A H 0.535245 0.609317 0.520266 0.125 Uiso 0.5 1 calc R U P A 1
I1B I 0.4784(19) -0.0099(11) 0.550(3) 0.140(7) Uani 0.5 1 d D U P A 2
I2B I 0.794(4) -0.0010(18) 0.232(6) 0.227(12) Uani 0.5 1 d D U P A 2
I3B I 0.543(2) 0.2764(10) 0.280(3) 0.224(10) Uani 0.5 1 d D U P A 2
O1B O 0.462(6) 0.196(6) 0.554(6) 0.161(4) Uani 0.5 1 d D U P A 2
O2B O 0.353(4) 0.166(6) 0.371(8) 0.161(4) Uani 0.5 1 d D . P A 2
O3B O 0.805(5) 0.205(5) 0.246(7) 0.161(4) Uani 0.5 1 d D . P A 2
O4B O 0.695(6) 0.171(5) 0.090(3) 0.161(4) Uani 0.5 1 d D . P A 2
N1B N 0.473(5) 0.338(3) 0.584(7) 0.102(11) Uani 0.5 1 d DG U P A 2
C10B C 0.550(6) 0.345(4) 0.699(7) 0.107(11) Uiso 0.5 1 d DG U P A 2
H10B H 0.554592 0.309628 0.765484 0.128 Uiso 0.5 1 calc R U P A 2
C12B C 0.620(5) 0.406(4) 0.715(8) 0.105(11) Uiso 0.5 1 d DG U P A 2
H12B H 0.672708 0.411179 0.793262 0.126 Uiso 0.5 1 calc R U P A 2
C13B C 0.613(5) 0.458(3) 0.617(9) 0.104(10) Uiso 0.5 1 d DG U P A 2
C11B C 0.536(7) 0.450(4) 0.503(7) 0.106(12) Uiso 0.5 1 d DG U P A 2
H11B H 0.531301 0.486276 0.435857 0.127 Uiso 0.5 1 calc R U P A 2
C9B C 0.466(6) 0.390(4) 0.486(6) 0.108(11) Uiso 0.5 1 d DG U P A 2
H9B H 0.413184 0.384726 0.408077 0.129 Uiso 0.5 1 calc R U P A 2
N3B N 0.643(10) -0.062(2) 0.420(14) 0.158(14) Uani 0.5 1 d D U P A 2
H3BA H 0.573127 -0.068279 0.413601 0.189 Uiso 0.5 1 d R U P A 2
H3BB H 0.672517 -0.064909 0.505981 0.189 Uiso 0.5 1 d R U P A 2
C1B C 0.442(4) 0.166(3) 0.448(5) 0.1614(18) Uani 0.5 1 d D U P A 2
C5B C 0.691(2) 0.0551(17) 0.326(4) 0.167(10) Uiso 0.5 1 d DG U P A 2
C6B C 0.665(2) 0.1295(16) 0.291(3) 0.167(10) Uiso 0.5 1 d DG U P A 2
C7B C 0.5842(17) 0.1652(16) 0.330(2) 0.166(9) Uiso 0.5 1 d DG U P A 2
C2B C 0.5287(18) 0.127(2) 0.405(3) 0.168(5) Uiso 0.5 1 d DG U P A 2
C3B C 0.555(2) 0.052(2) 0.441(2) 0.167(9) Uiso 0.5 1 d DG U P A 2
C4B C 0.636(2) 0.0164(17) 0.401(3) 0.167(10) Uiso 0.5 1 d DG U P A 2
C8B C 0.721(2) 0.169(2) 0.208(3) 0.1614(18) Uani 0.5 1 d D U P A 2
C14B C 0.676(6) 0.530(3) 0.622(9) 0.104(10) Uiso 0.5 1 d DG U P A 2
C16B C 0.758(7) 0.549(4) 0.726(8) 0.104(11) Uiso 0.5 1 d DG U P A 2
H16B H 0.777649 0.515751 0.797644 0.124 Uiso 0.5 1 calc R U P A 2
C18B C 0.812(6) 0.617(4) 0.726(8) 0.105(11) Uiso 0.5 1 d DG U P A 2
H18B H 0.868524 0.629588 0.797505 0.126 Uiso 0.5 1 calc R U P A 2
N2B N 0.784(6) 0.665(3) 0.622(9) 0.098(10) Uani 0.5 1 d DG U P A 2
C17B C 0.701(7) 0.646(4) 0.517(9) 0.108(11) Uiso 0.5 1 d DG U P A 2
H17B H 0.682041 0.679289 0.446006 0.130 Uiso 0.5 1 calc R U P A 2
C15B C 0.647(6) 0.578(4) 0.517(8) 0.105(11) Uiso 0.5 1 d DG U P A 2
H15B H 0.591165 0.565451 0.446142 0.126 Uiso 0.5 1 calc R U P A 2


_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
Cu1 O1A 1.92(6) . ?
Cu1 O4A 2.12(8) 4_455 ?
Cu1 N1A 2.14(4) . ?
Cu1 N2A 1.87(6) 3_445 ?
Cu1 O1B 1.83(5) . ?
Cu1 O3B 1.90(6) 4_455 ?
Cu1 N1B 2.15(4) . ?
Cu1 N2B 1.90(4) 3_445 ?
I1A C3A 2.06(3) . ?
I2A C5A 2.13(3) . ?
I3A C7A 2.11(3) . ?
O1A C1A 1.22(2) . ?
O2A C1A 1.24(3) . ?
O3A C8A 1.24(2) . ?
O4A C8A 1.24(2) . ?
N1A C10A 1.3900 . ?
N1A C9A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A C11A 1.3900 . ?
C13A C14A 1.51(4) . ?
C11A H11A 0.9500 . ?
C11A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
N3A H3AA 0.9099 . ?
N3A H3AB 0.9101 . ?
N3A C4A 1.40(2) . ?
C1A C2A 1.47(3) . ?
C5A C6A 1.3900 . ?
C5A C4A 1.3900 . ?
C6A C7A 1.3900 . ?
C6A C8A 1.46(2) . ?
C7A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C14A C16A 1.3900 . ?
C14A C15A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C18A 1.3900 . ?
C18A H18A 0.9500 . ?
C18A N2A 1.3900 . ?
N2A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C15A 1.3900 . ?
C15A H15A 0.9500 . ?
I1B C3B 2.04(3) . ?
I2B C5B 2.12(3) . ?
I3B C7B 2.08(3) . ?
O1B C1B 1.23(2) . ?
O2B C1B 1.24(3) . ?
O3B C8B 1.234(19) . ?
O4B C8B 1.234(19) . ?
N1B C10B 1.3900 . ?
N1B C9B 1.3900 . ?
C10B H10B 0.9500 . ?
C10B C12B 1.3900 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.3900 . ?
C13B C11B 1.3900 . ?
C13B C14B 1.50(4) . ?
C11B H11B 0.9500 . ?
C11B C9B 1.3900 . ?
C9B H9B 0.9500 . ?
N3B H3BA 0.9101 . ?
N3B H3BB 0.9100 . ?
N3B C4B 1.40(2) . ?
C1B C2B 1.50(3) . ?
C5B C6B 1.3900 . ?
C5B C4B 1.3900 . ?
C6B C7B 1.3900 . ?
C6B C8B 1.46(2) . ?
C7B C2B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C14B C16B 1.3900 . ?
C14B C15B 1.3900 . ?
C16B H16B 0.9500 . ?
C16B C18B 1.3900 . ?
C18B H18B 0.9500 . ?
C18B N2B 1.3900 . ?
N2B C17B 1.3900 . ?
C17B H17B 0.9500 . ?
C17B C15B 1.3900 . ?
C15B H15B 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
O1A Cu1 O4A 178(6) . 4_455 ?
O1A Cu1 N1A 100(5) . . ?
O4A Cu1 N1A 78(3) 4_455 . ?
N2A Cu1 O1A 92(10) 3_445 . ?
N2A Cu1 O4A 89(10) 3_445 4_455 ?
N2A Cu1 N1A 164(10) 3_445 . ?
N2A Cu1 O3B 90(10) 3_445 4_455 ?
N2A Cu1 N2B 5(10) 3_445 3_445 ?
O1B Cu1 N1B 79(4) . . ?
O1B Cu1 N2B 91(10) . 3_445 ?
O3B Cu1 N1B 105(4) 4_455 . ?
O3B Cu1 N2B 88(10) 4_455 3_445 ?
N2B Cu1 N1B 165(10) 3_445 . ?
C1A O1A Cu1 111(4) . . ?
C8A O4A Cu1 108(4) . 4_554 ?
C10A N1A Cu1 104(3) . . ?
C10A N1A C9A 120.0 . . ?
C9A N1A Cu1 136(3) . . ?
N1A C10A H10A 120.0 . . ?
N1A C10A C12A 120.0 . . ?
C12A C10A H10A 120.0 . . ?
C10A C12A H12A 120.0 . . ?
C13A C12A C10A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A C14A 127(5) . . ?
C11A C13A C12A 120.00(5) . . ?
C11A C13A C14A 113(5) . . ?
C13A C11A H11A 120.0 . . ?
C13A C11A C9A 120.0 . . ?
C9A C11A H11A 120.0 . . ?
N1A C9A H9A 120.0 . . ?
C11A C9A N1A 120.0 . . ?
C11A C9A H9A 120.0 . . ?
H3AA N3A H3AB 105.4 . . ?
C4A N3A H3AA 103.0 . . ?
C4A N3A H3AB 104.3 . . ?
O1A C1A O2A 123(4) . . ?
O1A C1A C2A 132(3) . . ?
O2A C1A C2A 102(5) . . ?
C6A C5A I2A 120.8(9) . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A I2A 119.1(9) . . ?
C5A C6A C8A 120.2(6) . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A C8A 119.8(6) . . ?
C6A C7A I3A 120.1(9) . . ?
C6A C7A C2A 120.0 . . ?
C2A C7A I3A 119.9(9) . . ?
C7A C2A C1A 119.7(12) . . ?
C7A C2A C3A 120.0 . . ?
C3A C2A C1A 120.3(12) . . ?
C2A C3A I1A 121.0(9) . . ?
C4A C3A I1A 119.0(9) . . ?
C4A C3A C2A 120.0 . . ?
C5A C4A N3A 120.2(12) . . ?
C3A C4A N3A 119.8(12) . . ?
C3A C4A C5A 120.0 . . ?
O3A C8A O4A 108(3) . . ?
O3A C8A C6A 126(2) . . ?
O4A C8A C6A 126(2) . . ?
C16A C14A C13A 120(5) . . ?
C16A C14A C15A 120.0 . . ?
C15A C14A C13A 120(5) . . ?
C14A C16A H16A 120.0 . . ?
C18A C16A C14A 120.0 . . ?
C18A C16A H16A 120.0 . . ?
C16A C18A H18A 120.0 . . ?
C16A C18A N2A 120.0 . . ?
N2A C18A H18A 120.0 . . ?
C18A N2A Cu1 112(5) . 3 ?
C17A N2A Cu1 127(5) . 3 ?
C17A N2A C18A 120.0 . . ?
N2A C17A H17A 120.0 . . ?
C15A C17A N2A 120.0 . . ?
C15A C17A H17A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C17A C15A C14A 120.0 . . ?
C17A C15A H15A 120.0 . . ?
C1B O1B Cu1 128(4) . . ?
C10B N1B Cu1 103(3) . . ?
C10B N1B C9B 120.0 . . ?
C9B N1B Cu1 136(3) . . ?
N1B C10B H10B 120.0 . . ?
N1B C10B C12B 120.0 . . ?
C12B C10B H10B 120.0 . . ?
C10B C12B H12B 120.0 . . ?
C13B C12B C10B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C12B C13B C14B 127(5) . . ?
C11B C13B C12B 120.0 . . ?
C11B C13B C14B 113(5) . . ?
C13B C11B H11B 120.0 . . ?
C13B C11B C9B 120.0 . . ?
C9B C11B H11B 120.0 . . ?
N1B C9B H9B 120.0 . . ?
C11B C9B N1B 120.0 . . ?
C11B C9B H9B 120.0 . . ?
H3BA N3B H3BB 103.2 . . ?
C4B N3B H3BA 94.8 . . ?
C4B N3B H3BB 102.0 . . ?
O1B C1B O2B 125(4) . . ?
O1B C1B C2B 118(2) . . ?
O2B C1B C2B 117(2) . . ?
C6B C5B I2B 117.0(16) . . ?
C6B C5B C4B 120.0 . . ?
C4B C5B I2B 121.9(16) . . ?
C5B C6B C8B 119.98(7) . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B C8B 119.99(7) . . ?
C6B C7B I3B 121.3(15) . . ?
C6B C7B C2B 120.0 . . ?
C2B C7B I3B 118.7(15) . . ?
C7B C2B C1B 119(2) . . ?
C3B C2B C1B 121(2) . . ?
C3B C2B C7B 120.0 . . ?
C2B C3B I1B 123.3(17) . . ?
C2B C3B C4B 120.0 . . ?
C4B C3B I1B 116.7(17) . . ?
C5B C4B N3B 123(3) . . ?
C3B C4B N3B 116(3) . . ?
C3B C4B C5B 120.0 . . ?
O3B C8B C6B 125.7(18) . . ?
O4B C8B O3B 109(3) . . ?
O4B C8B C6B 125.7(18) . . ?
C16B C14B C13B 123(5) . . ?
C16B C14B C15B 120.0 . . ?
C15B C14B C13B 117(5) . . ?
C14B C16B H16B 120.0 . . ?
C14B C16B C18B 120.0 . . ?
C18B C16B H16B 120.0 . . ?
C16B C18B H18B 120.0 . . ?
N2B C18B C16B 120.00(7) . . ?
N2B C18B H18B 120.0 . . ?
C18B N2B C17B 120.0 . . ?
N2B C17B H17B 120.0 . . ?
N2B C17B C15B 120.0 . . ?
C15B C17B H17B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C17B C15B C14B 120.0 . . ?
C17B C15B H15B 120.0 . . ?

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
Cu1 O1A C1A O2A -17(15) . . . . ?
Cu1 O1A C1A C2A -176(3) . . . . ?
Cu1 O4A C8A O3A -11(5) 4_554 . . . ?
Cu1 O4A C8A C6A 167(2) 4_554 . . . ?
Cu1 N1A C10A C12A 174(4) . . . . ?
Cu1 N1A C9A C11A -172(6) . . . . ?
Cu1 N2A C17A C15A -170(5) 3 . . . ?
Cu1 O1B C1B O2B -3(9) . . . . ?
Cu1 O1B C1B C2B 178(7) . . . . ?
Cu1 O3B C8B O4B -2(6) 4_554 . . . ?
Cu1 O3B C8B C6B 177(4) 4_554 . . . ?
Cu1 N1B C10B C12B -170(3) . . . . ?
Cu1 N1B C9B C11B 165(5) . . . . ?
Cu1 N2B C17B C15B 173(5) 3 . . . ?
I1A C3A C4A N3A 0.0(3) . . . . ?
I1A C3A C4A C5A 180.0(2) . . . . ?
I2A C5A C6A C7A -180.0(2) . . . . ?
I2A C5A C6A C8A 2(2) . . . . ?
I2A C5A C4A N3A 0.0(3) . . . . ?
I2A C5A C4A C3A 180.0(2) . . . . ?
I3A C7A C2A C1A 0.0(3) . . . . ?
I3A C7A C2A C3A 180.0(2) . . . . ?
O1A C1A C2A C7A -105(10) . . . . ?
O1A C1A C2A C3A 75(10) . . . . ?
O2A C1A C2A C7A 93(7) . . . . ?
O2A C1A C2A C3A -87(7) . . . . ?
N1A C10A C12A C13A 0.0 . . . . ?
C10A N1A C9A C11A 0.0 . . . . ?
C10A C12A C13A C11A 0.0 . . . . ?
C10A C12A C13A C14A -179(4) . . . . ?
C12A C13A C11A C9A 0.0 . . . . ?
C12A C13A C14A C16A -2(5) . . . . ?
C12A C13A C14A C15A 176(5) . . . . ?
C13A C11A C9A N1A 0.0 . . . . ?
C13A C14A C16A C18A 179(3) . . . . ?
C13A C14A C15A C17A -179(3) . . . . ?
C11A C13A C14A C16A 179(5) . . . . ?
C11A C13A C14A C15A -3(5) . . . . ?
C9A N1A C10A C12A 0.0 . . . . ?
C1A C2A C3A I1A 0.0(3) . . . . ?
C1A C2A C3A C4A 179.9(3) . . . . ?
C5A C6A C7A I3A 180.0(2) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C5A C6A C8A O3A -99(6) . . . . ?
C5A C6A C8A O4A 84(6) . . . . ?
C6A C5A C4A N3A 180.0(4) . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C6A C7A C2A C1A -179.9(3) . . . . ?
C6A C7A C2A C3A 0.0 . . . . ?
C7A C6A C8A O3A 83(6) . . . . ?
C7A C6A C8A O4A -94(6) . . . . ?
C7A C2A C3A I1A -180.0(2) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A N3A -180.0(4) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C4A C5A C6A C8A -178(2) . . . . ?
C8A C6A C7A I3A -2(2) . . . . ?
C8A C6A C7A C2A 178(2) . . . . ?
C14A C13A C11A C9A 179(3) . . . . ?
C14A C16A C18A N2A 0.0 . . . . ?
C16A C14A C15A C17A 0.0 . . . . ?
C16A C18A N2A Cu1 171(5) . . . 3 ?
C16A C18A N2A C17A 0.0 . . . . ?
C18A N2A C17A C15A 0.0 . . . . ?
N2A C17A C15A C14A 0.0 . . . . ?
C15A C14A C16A C18A 0.0 . . . . ?
I1B C3B C4B N3B 11(8) . . . . ?
I1B C3B C4B C5B 179.8(9) . . . . ?
I2B C5B C6B C7B 168(3) . . . . ?
I2B C5B C6B C8B -10(3) . . . . ?
I2B C5B C4B N3B 0(8) . . . . ?
I2B C5B C4B C3B -168(3) . . . . ?
I3B C7B C2B C1B -0.2(14) . . . . ?
I3B C7B C2B C3B 180.0(9) . . . . ?
O1B C1B C2B C7B -96(6) . . . . ?
O1B C1B C2B C3B 84(6) . . . . ?
O2B C1B C2B C7B 85(6) . . . . ?
O2B C1B C2B C3B -95(6) . . . . ?
O3B Cu1 O1B C1B 148(14) 4_455 . . . ?
N1B Cu1 O1B C1B -107(9) . . . . ?
N1B C10B C12B C13B 0.0 . . . . ?
C10B N1B C9B C11B 0.0 . . . . ?
C10B C12B C13B C11B 0.0 . . . . ?
C10B C12B C13B C14B 175(4) . . . . ?
C12B C13B C11B C9B 0.0 . . . . ?
C12B C13B C14B C16B 6(6) . . . . ?
C12B C13B C14B C15B -173(5) . . . . ?
C13B C11B C9B N1B 0.0 . . . . ?
C13B C14B C16B C18B -179(3) . . . . ?
C13B C14B C15B C17B 179(3) . . . . ?
C11B C13B C14B C16B -179(5) . . . . ?
C11B C13B C14B C15B 2(5) . . . . ?
C9B N1B C10B C12B 0.0 . . . . ?
C1B C2B C3B I1B 0.4(15) . . . . ?
C1B C2B C3B C4B -179.8(12) . . . . ?
C5B C6B C7B I3B -180.0(9) . . . . ?
C5B C6B C7B C2B 0.0 . . . . ?
C5B C6B C8B O3B -88(6) . . . . ?
C5B C6B C8B O4B 90(6) . . . . ?
C6B C5B C4B N3B 168(8) . . . . ?
C6B C5B C4B C3B 0.0 . . . . ?
C6B C7B C2B C1B 179.8(12) . . . . ?
C6B C7B C2B C3B 0.0 . . . . ?
C7B C6B C8B O3B 94(6) . . . . ?
C7B C6B C8B O4B -88(6) . . . . ?
C7B C2B C3B I1B -179.8(9) . . . . ?
C7B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B N3B -168(8) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C4B C5B C6B C8B -178(3) . . . . ?
C8B C6B C7B I3B -2(3) . . . . ?
C8B C6B C7B C2B 178(3) . . . . ?
C14B C13B C11B C9B -175(3) . . . . ?
C14B C16B C18B N2B 0.0 . . . . ?
C16B C14B C15B C17B 0.0 . . . . ?
C16B C18B N2B Cu1 -174(5) . . . 3 ?
C16B C18B N2B C17B 0.0 . . . . ?
C18B N2B C17B C15B 0.0 . . . . ?
N2B Cu1 O1B C1B 62(15) 3_445 . . . ?
N2B C17B C15B C14B 0.0 . . . . ?
C15B C14B C16B C18B 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.168 0.249 0.624 57.6 16.8 '2 water'
2 -0.168 0.751 0.124 57.6 16.7 '2 water'
3 0.332 0.251 0.124 57.6 16.7 '2 water'
4 0.332 0.749 0.624 57.6 16.8 '2 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5(3)
2 0.5(3)

_vrf_PLAT084_GR-MOF-26_AcN       
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.50 Report
RESPONSE: The diffraction quality was severly affected by the transformation
in the crystal structure.  
;
_vrf_PLAT090_GR-MOF-26_AcN       
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.68 Note  
RESPONSE: The non-centrosymmetric structure presented a Data/Parameter
ratio of 10.7
;
_vrf_PLAT234_GR-MOF-26_AcN       
;
PROBLEM: Large Hirshfeld Difference Cu1      --O1B      .       0.26 Ang.  
RESPONSE: The possible disorder of Cu atom was not evaluated in this 
work. However, as both linkers are disordered, is very possible that the Cu 
is disordered aswell. 
;
_vrf_PLAT241_GR-MOF-26_AcN       
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Cu1 Check 
RESPONSE: The possible disorder of Cu atom was not evaluated in this 
work. However, as both linkers are disordered, is very possible that the Cu 
is disordered aswell.
;
_vrf_THETM01_GR-MOF-26_AcN       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite the use of a highly intense irrradiation source, 
the crystal only diffracted up to 1 A as a consequence of a 
single crystal-to-single crystal reaction.
;
####################################################################### 
# 
# 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_GR-MOF-26
_database_code_depnum_ccdc_archive 'CCDC 2402177'
loop_
_audit_author_name
_audit_author_address
'Pablo Salcedo'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-11-28 downloaded from the CCDC.
;
_audit_creation_date             2024-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            GR-MOF-26
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Cu I3 N3 O5, 5(H2 O)'
_chemical_formula_sum            'C18 H22 Cu I3 N3 O10'
_chemical_formula_weight         884.62
_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 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.4308(6)
_cell_length_b                   18.3450(7)
_cell_length_c                   11.9896(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.470(2)
_cell_angle_gamma                90
_cell_volume                     2669.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2691
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.303
_cell_measurement_theta_min      2.821
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    4.341
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0961 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.8369.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.004
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10534
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         2.012
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.854
_reflns_Friedel_fraction_max     0.842
_reflns_number_gt                4408
_reflns_number_total             5042
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.172
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 
;
 Flack x determined using 1735 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5042
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+3.4237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1070
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N3-C4
 1.45 with sigma of 0.01
 Cu1-H1WA \\sim Cu1-H1WB
 with sigma of 0.02
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O6W(H6WA,H6WB)
3.b Free rotating group:
 O4W(H4WA,H4WB), O5W(H5WA,H5WB)
3.c Rotating group:
 N3(H3A,H3B)
3.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18)
;
_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
I1 I -0.01928(8) 1.00014(5) 0.04665(8) 0.0413(3) Uani 1 1 d . . . . .
I2 I 0.31350(7) 0.99556(5) -0.25388(7) 0.0389(2) Uani 1 1 d . . . . .
I3 I 0.20482(11) 0.71800(5) -0.03183(11) 0.0515(3) Uani 1 1 d . . . . .
Cu1 Cu -0.12346(12) 0.74856(7) 0.12255(13) 0.0222(3) Uani 1 1 d D . . . .
O1 O -0.0434(7) 0.8000(5) 0.0189(8) 0.030(2) Uani 1 1 d . . . . .
O2 O 0.0842(9) 0.8278(5) 0.1735(8) 0.039(2) Uani 1 1 d . . . . .
O3 O 0.2895(7) 0.7971(5) -0.2758(8) 0.031(2) Uani 1 1 d . . . . .
O4 O 0.4213(8) 0.8218(6) -0.1224(8) 0.040(2) Uani 1 1 d . . . . .
O1W O -0.2433(7) 0.7126(5) -0.0362(8) 0.035(2) Uani 1 1 d . . . . .
H1WA H -0.295193 0.685990 -0.022976 0.053 Uiso 1 1 d DR U . . .
H1WB H -0.239383 0.701950 -0.104186 0.053 Uiso 1 1 d DR U . . .
N1 N -0.2051(8) 0.8420(5) 0.1311(9) 0.026(2) Uani 1 1 d . . . . .
N2 N -0.5252(8) 1.1606(5) 0.1277(8) 0.022(2) Uani 1 1 d . . . . .
N3 N 0.1281(12) 1.0541(5) -0.1301(10) 0.041(3) Uani 1 1 d D . . . .
H3A H 0.185893 1.079290 -0.098828 0.050 Uiso 1 1 d R U . . .
H3B H 0.072158 1.070214 -0.104861 0.050 Uiso 1 1 d R U . . .
C1 C 0.0458(11) 0.8295(6) 0.0691(10) 0.025(3) Uani 1 1 d . . . . .
C2 C 0.1091(9) 0.8681(6) -0.0080(9) 0.020(2) Uani 1 1 d . . . . .
C3 C 0.0917(10) 0.9421(6) -0.0303(10) 0.024(2) Uani 1 1 d . . . . .
C4 C 0.1466(12) 0.9799(5) -0.1027(11) 0.026(2) Uani 1 1 d D . . . .
C5 C 0.2235(10) 0.9401(6) -0.1497(10) 0.024(2) Uani 1 1 d . . . . .
C6 C 0.2414(9) 0.8671(6) -0.1282(9) 0.021(2) Uani 1 1 d . . . . .
C7 C 0.1829(10) 0.8310(6) -0.0576(10) 0.027(3) Uani 1 1 d . . . . .
C8 C 0.3247(10) 0.8258(6) -0.1801(10) 0.025(3) Uani 1 1 d . . . . .
C9 C -0.1935(11) 0.8838(7) 0.2262(11) 0.035(3) Uani 1 1 d . . . . .
H9 H -0.143443 0.869086 0.291641 0.042 Uiso 1 1 calc R U . . .
C10 C -0.2730(12) 0.8660(7) 0.0361(10) 0.038(3) Uani 1 1 d . . . . .
H10 H -0.281148 0.839189 -0.031114 0.046 Uiso 1 1 calc R U . . .
C11 C -0.2524(12) 0.9471(7) 0.2307(12) 0.038(3) Uani 1 1 d . . . . .
H11 H -0.245138 0.973199 0.298396 0.045 Uiso 1 1 calc R U . . .
C12 C -0.3321(11) 0.9311(7) 0.0368(11) 0.034(3) Uani 1 1 d . . . . .
H12 H -0.378646 0.946775 -0.030387 0.041 Uiso 1 1 calc R U . . .
C13 C -0.3232(10) 0.9707(6) 0.1306(10) 0.026(3) Uani 1 1 d . . . . .
C14 C -0.3921(10) 1.0379(6) 0.1302(10) 0.027(2) Uani 1 1 d . . . . .
C15 C -0.3599(11) 1.0952(6) 0.2086(11) 0.030(3) Uani 1 1 d . . . . .
H15 H -0.294050 1.093055 0.262879 0.037 Uiso 1 1 calc R U . . .
C16 C -0.4929(11) 1.0438(8) 0.0560(12) 0.035(3) Uani 1 1 d . . . . .
H16 H -0.518864 1.006167 0.005377 0.042 Uiso 1 1 calc R U . . .
C17 C -0.4292(11) 1.1547(7) 0.2021(11) 0.029(3) Uani 1 1 d . . . . .
H17 H -0.407392 1.192943 0.252849 0.035 Uiso 1 1 calc R U . . .
C18 C -0.5547(11) 1.1055(7) 0.0570(12) 0.036(3) Uani 1 1 d . . . . .
H18 H -0.621624 1.108786 0.004570 0.043 Uiso 1 1 calc R U . . .
O2W O -0.1928(11) 0.6973(7) -0.2468(10) 0.055(3) Uani 1 1 d . . . . .
H2WA H -0.165066 0.739243 -0.251511 0.083 Uiso 1 1 d R U . . .
H2WB H -0.253256 0.698003 -0.296141 0.083 Uiso 1 1 d R U . . .
O3W O -0.1069(10) 0.8366(7) -0.2216(11) 0.065(3) Uani 1 1 d . . . . .
H3WA H -0.080509 0.826484 -0.151863 0.097 Uiso 1 1 d R U . . .
H3WB H -0.124799 0.881344 -0.227733 0.097 Uiso 1 1 d R U . . .
O4W O 0.0547(11) 0.7833(8) -0.3352(10) 0.059(3) Uani 1 1 d G . . . .
H4WA H 0.019390 0.800429 -0.287724 0.088 Uiso 1 1 d G U . . .
H4WB H 0.090580 0.745831 -0.306730 0.088 Uiso 1 1 d G U . . .
O5W O 0.4581(12) 0.8573(8) 0.1266(12) 0.069(4) Uani 1 1 d G . . . .
H5WA H 0.487355 0.856190 0.197589 0.103 Uiso 1 1 d G U . . .
H5WB H 0.389567 0.848501 0.116848 0.103 Uiso 1 1 d G U . . .
O6W O 0.0292(9) 1.1901(6) -0.0621(9) 0.051(3) Uani 1 1 d . . . . .
H6WA H 0.029227 1.220088 -0.008080 0.077 Uiso 1 1 d R U . . .
H6WB H 0.007057 1.214877 -0.122570 0.077 Uiso 1 1 d R U . . .


_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
I1 C3 2.107(11) . ?
I2 C5 2.110(11) . ?
I3 C7 2.105(11) . ?
Cu1 O1 1.990(9) . ?
Cu1 O3 1.982(8) 4_465 ?
Cu1 O1W 2.248(9) . ?
Cu1 N1 2.007(9) . ?
Cu1 N2 2.017(10) 3_545 ?
O1 C1 1.263(16) . ?
O2 C1 1.240(15) . ?
O3 C8 1.252(15) . ?
O4 C8 1.252(15) . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8501 . ?
N1 C9 1.356(16) . ?
N1 C10 1.337(16) . ?
N2 C17 1.331(16) . ?
N2 C18 1.319(17) . ?
N3 H3A 0.8684 . ?
N3 H3B 0.8689 . ?
N3 C4 1.406(10) . ?
C1 C2 1.513(15) . ?
C2 C3 1.391(15) . ?
C2 C7 1.376(16) . ?
C3 C4 1.398(17) . ?
C4 C5 1.414(17) . ?
C5 C6 1.371(15) . ?
C6 C7 1.396(15) . ?
C6 C8 1.521(16) . ?
C9 H9 0.9300 . ?
C9 C11 1.379(17) . ?
C10 H10 0.9300 . ?
C10 C12 1.403(17) . ?
C11 H11 0.9300 . ?
C11 C13 1.395(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.323(18) . ?
C13 C14 1.502(14) . ?
C14 C15 1.408(17) . ?
C14 C16 1.376(17) . ?
C15 H15 0.9300 . ?
C15 C17 1.382(17) . ?
C16 H16 0.9300 . ?
C16 C18 1.369(18) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O2W H2WA 0.8502 . ?
O2W H2WB 0.8505 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8494 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8502 . ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8505 . ?
O6W H6WA 0.8497 . ?
O6W H6WB 0.8499 . ?

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 Cu1 O1W 86.6(4) . . ?
O1 Cu1 N1 87.3(4) . . ?
O1 Cu1 N2 91.0(4) . 3_545 ?
O3 Cu1 O1 176.1(3) 4_465 . ?
O3 Cu1 O1W 92.7(4) 4_465 . ?
O3 Cu1 N1 88.9(4) 4_465 . ?
O3 Cu1 N2 92.9(4) 4_465 3_545 ?
N1 Cu1 O1W 92.5(4) . . ?
N1 Cu1 N2 172.7(4) . 3_545 ?
N2 Cu1 O1W 94.4(4) 3_545 . ?
C1 O1 Cu1 114.3(8) . . ?
C8 O3 Cu1 127.7(8) . 4_564 ?
Cu1 O1W H1WA 113.7 . . ?
Cu1 O1W H1WB 135.6 . . ?
H1WA O1W H1WB 104.5 . . ?
C9 N1 Cu1 124.3(8) . . ?
C10 N1 Cu1 118.0(9) . . ?
C10 N1 C9 117.7(10) . . ?
C17 N2 Cu1 122.3(8) . 3_455 ?
C18 N2 Cu1 120.7(9) . 3_455 ?
C18 N2 C17 117.0(11) . . ?
H3A N3 H3B 108.5 . . ?
C4 N3 H3A 109.7 . . ?
C4 N3 H3B 110.5 . . ?
O1 C1 C2 115.4(10) . . ?
O2 C1 O1 125.2(11) . . ?
O2 C1 C2 119.4(12) . . ?
C3 C2 C1 119.7(10) . . ?
C7 C2 C1 121.0(9) . . ?
C7 C2 C3 119.3(10) . . ?
C2 C3 I1 119.9(8) . . ?
C2 C3 C4 121.8(10) . . ?
C4 C3 I1 118.3(8) . . ?
N3 C4 C5 119.8(11) . . ?
C3 C4 N3 123.3(12) . . ?
C3 C4 C5 116.9(9) . . ?
C4 C5 I2 118.5(8) . . ?
C6 C5 I2 119.8(8) . . ?
C6 C5 C4 121.7(11) . . ?
C5 C6 C7 119.5(11) . . ?
C5 C6 C8 120.5(10) . . ?
C7 C6 C8 120.0(10) . . ?
C2 C7 I3 120.0(8) . . ?
C2 C7 C6 120.7(10) . . ?
C6 C7 I3 119.2(8) . . ?
O3 C8 O4 125.9(11) . . ?
O3 C8 C6 116.7(10) . . ?
O4 C8 C6 117.4(10) . . ?
N1 C9 H9 118.4 . . ?
N1 C9 C11 123.2(12) . . ?
C11 C9 H9 118.4 . . ?
N1 C10 H10 119.7 . . ?
N1 C10 C12 120.6(12) . . ?
C12 C10 H10 119.7 . . ?
C9 C11 H11 121.0 . . ?
C9 C11 C13 118.0(12) . . ?
C13 C11 H11 121.0 . . ?
C10 C12 H12 119.2 . . ?
C13 C12 C10 121.6(12) . . ?
C13 C12 H12 119.2 . . ?
C11 C13 C14 120.7(11) . . ?
C12 C13 C11 118.8(11) . . ?
C12 C13 C14 120.4(11) . . ?
C15 C14 C13 122.1(11) . . ?
C16 C14 C13 120.3(11) . . ?
C16 C14 C15 117.5(11) . . ?
C14 C15 H15 121.1 . . ?
C17 C15 C14 117.9(12) . . ?
C17 C15 H15 121.1 . . ?
C14 C16 H16 120.2 . . ?
C18 C16 C14 119.6(13) . . ?
C18 C16 H16 120.2 . . ?
N2 C17 C15 124.0(12) . . ?
N2 C17 H17 118.0 . . ?
C15 C17 H17 118.0 . . ?
N2 C18 C16 124.0(13) . . ?
N2 C18 H18 118.0 . . ?
C16 C18 H18 118.0 . . ?
H2WA O2W H2WB 104.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WB 109.4 . . ?
H5WA O5W H5WB 109.4 . . ?
H6WA O6W H6WB 104.5 . . ?

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
I1 C3 C4 N3 -2.5(18) . . . . ?
I1 C3 C4 C5 177.8(9) . . . . ?
I2 C5 C6 C7 178.9(9) . . . . ?
I2 C5 C6 C8 -0.7(15) . . . . ?
Cu1 O1 C1 O2 0.4(14) . . . . ?
Cu1 O1 C1 C2 179.2(7) . . . . ?
Cu1 O3 C8 O4 -11.1(18) 4_564 . . . ?
Cu1 O3 C8 C6 170.9(7) 4_564 . . . ?
Cu1 N1 C9 C11 -178.5(12) . . . . ?
Cu1 N1 C10 C12 -179.8(11) . . . . ?
Cu1 N2 C17 C15 179.7(10) 3_455 . . . ?
Cu1 N2 C18 C16 -179.5(11) 3_455 . . . ?
O1 C1 C2 C3 92.2(13) . . . . ?
O1 C1 C2 C7 -87.1(14) . . . . ?
O2 C1 C2 C3 -88.9(14) . . . . ?
O2 C1 C2 C7 91.8(14) . . . . ?
N1 C9 C11 C13 -3(2) . . . . ?
N1 C10 C12 C13 0(2) . . . . ?
N3 C4 C5 I2 2.9(17) . . . . ?
N3 C4 C5 C6 -177.9(12) . . . . ?
C1 C2 C3 I1 1.6(15) . . . . ?
C1 C2 C3 C4 -178.7(12) . . . . ?
C1 C2 C7 I3 2.3(16) . . . . ?
C1 C2 C7 C6 -179.7(11) . . . . ?
C2 C3 C4 N3 177.8(12) . . . . ?
C2 C3 C4 C5 -1.9(19) . . . . ?
C3 C2 C7 I3 -176.9(9) . . . . ?
C3 C2 C7 C6 1.1(18) . . . . ?
C3 C4 C5 I2 -177.4(9) . . . . ?
C3 C4 C5 C6 1.9(19) . . . . ?
C4 C5 C6 C7 -0.4(18) . . . . ?
C4 C5 C6 C8 180.0(11) . . . . ?
C5 C6 C7 I3 176.9(9) . . . . ?
C5 C6 C7 C2 -1.1(17) . . . . ?
C5 C6 C8 O3 -89.9(13) . . . . ?
C5 C6 C8 O4 91.9(14) . . . . ?
C7 C2 C3 I1 -179.2(9) . . . . ?
C7 C2 C3 C4 0.5(18) . . . . ?
C7 C6 C8 O3 90.5(14) . . . . ?
C7 C6 C8 O4 -87.7(14) . . . . ?
C8 C6 C7 I3 -3.5(15) . . . . ?
C8 C6 C7 C2 178.5(11) . . . . ?
C9 N1 C10 C12 -2(2) . . . . ?
C9 C11 C13 C12 1(2) . . . . ?
C9 C11 C13 C14 178.3(13) . . . . ?
C10 N1 C9 C11 4(2) . . . . ?
C10 C12 C13 C11 1(2) . . . . ?
C10 C12 C13 C14 -176.7(13) . . . . ?
C11 C13 C14 C15 26.9(19) . . . . ?
C11 C13 C14 C16 -149.7(13) . . . . ?
C12 C13 C14 C15 -155.9(13) . . . . ?
C12 C13 C14 C16 27.5(19) . . . . ?
C13 C14 C15 C17 -179.5(12) . . . . ?
C13 C14 C16 C18 179.9(12) . . . . ?
C14 C15 C17 N2 1.1(19) . . . . ?
C14 C16 C18 N2 -2(2) . . . . ?
C15 C14 C16 C18 3(2) . . . . ?
C16 C14 C15 C17 -2.8(18) . . . . ?
C17 N2 C18 C16 -0.1(19) . . . . ?
C18 N2 C17 C15 0.4(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT420_GR-MOF-26           
;
PROBLEM: D-H Bond Without Acceptor  O3W      --H3WB     .     Please Check 
RESPONSE: no sensitive chemical specie was found close to the water molecule 
to stablish an H-bond
;
####################################################################### 
# 
# 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_GR-MOF-26_EtOH
_database_code_depnum_ccdc_archive 'CCDC 2402173'
loop_
_audit_author_name
_audit_author_address
'Pablo Salcedo'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-11-28 downloaded from the CCDC.
;
_audit_creation_date             2024-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            GR-MOF-26_EtOH
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H10 Cu I3 N3 O4, H2 O, 0.5(C2 H6 O)'
_chemical_formula_sum            'C19 H15 Cu I3 N3 O5.50'
_chemical_formula_weight         817.58
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7531(19)
_cell_length_b                   17.863(3)
_cell_length_c                   10.7630(17)
_cell_angle_alpha                90
_cell_angle_beta                 104.340(5)
_cell_angle_gamma                90
_cell_volume                     2375.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5344
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      20.845
_cell_measurement_theta_min      2.261
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    4.855
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1277 before and 0.0815 after correction.
The Ratio of minimum to maximum transmission is 0.6994.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23503
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.887
_diffrn_reflns_theta_max         20.887
_diffrn_reflns_theta_min         2.004
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 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_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2042
_reflns_number_total             2501
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.719
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.311
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.1029
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²+212.9722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2290
_refine_ls_wR_factor_ref         0.2428
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N3-C4
 1.45 with sigma of 0.2
 C1S-O1S
 1.45 with sigma of 0.001
 C2S-C1S
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C13 \\sim I1 \\sim C3 \\sim C4 \\sim C2 \\sim N3 \\sim C5 \\sim C7 \\sim C1
\\sim I2 \\sim C6 \\sim I3 \\sim Cu1 \\sim O1 \\sim O2 \\sim C8 \\sim N1 \\sim
O3 \\sim O4 \\sim C10 \\sim C9 \\sim C12 \\sim C11 \\sim C14 \\sim C15 \\sim
C16 \\sim C17 \\sim C18 \\sim N2 \\sim Cu2: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(O1) \\sim Ueq, Uanis(Cu1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(Cu2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C1S(0.5) H1SA(0.5) H1SB(0.5) O1S(0.5) H1S(0.5) C2S(0.5) H2SA(0.5)
 H2SB(0.5) H2SC(0.5)
5.a Riding coordinates:
 O1S(H1S)
5.b Free rotating group:
 O1W(H1WA,H1WB)
5.c Rotating group:
 N3(H3A,H3B)
5.d Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
5.e Aromatic/amide H refined with riding coordinates:
 C10(H10), C15(H15), C17(H17), C18(H18), C16(H16), C9(H9), C12(H12), C11(H11)
5.f Fitted hexagon refined as free rotating group:
 C14(C15,C17,N2,C18,C16), C4(C5,C6,C7,C2,C3)
5.g Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
I1 I 0.57173(17) 0.25023(10) 0.4128(2) 0.0374(7) Uani 1 1 d . . . . .
I2 I 0.90567(17) 0.22855(11) 0.1055(2) 0.0393(7) Uani 1 1 d . . . . .
I3 I 0.8241(2) 0.52350(11) 0.3367(3) 0.0614(9) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.500000 0.500000 0.0452(16) Uani 1 2 d S U P . .
Cu2 Cu 0.000000 0.000000 0.500000 0.0496(16) Uani 1 2 d S U P . .
O1 O 0.5544(17) 0.4522(10) 0.3541(19) 0.036(4) Uani 1 1 d . U . . .
O2 O 0.6730(17) 0.4276(10) 0.538(2) 0.039(5) Uani 1 1 d . U . . .
O3 O 0.9048(17) 0.4368(11) 0.079(2) 0.044(5) Uani 1 1 d . U . . .
N1 N 0.4062(18) 0.4095(13) 0.494(2) 0.031(4) Uani 1 1 d . U . . .
N3 N 0.725(2) 0.1824(12) 0.251(2) 0.036(6) Uani 1 1 d D U . . .
H3A H 0.738777 0.166083 0.178383 0.044 Uiso 1 1 d R U . . .
H3B H 0.768210 0.156955 0.314934 0.044 Uiso 1 1 d R U . . .
O4 O 1.0258(19) 0.3973(12) 0.251(2) 0.053(6) Uani 1 1 d . U . . .
O1W O -0.137(2) 0.0211(13) 0.274(3) 0.065(7) Uani 1 1 d G . . . .
H1WA H -0.099635 -0.013825 0.247202 0.097 Uiso 1 1 d G U . . .
H1WB H -0.199009 0.021010 0.218150 0.097 Uiso 1 1 d G U . . .
C13 C 0.277(2) 0.2831(16) 0.479(3) 0.033(4) Uani 1 1 d . U . . .
C10 C 0.421(2) 0.3620(15) 0.590(3) 0.032(4) Uani 1 1 d . U . . .
H10 H 0.476996 0.373699 0.663410 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2145(13) 0.2139(8) 0.4787(18) 0.034(4) Uani 1 1 d G U . . .
C15 C 0.1036(13) 0.2162(7) 0.4245(17) 0.034(4) Uani 1 1 d G U . . .
H15 H 0.070613 0.261180 0.387036 0.041 Uiso 1 1 calc R U . . .
C17 C 0.0411(10) 0.1525(9) 0.4252(17) 0.038(4) Uani 1 1 d G U . . .
H17 H -0.034697 0.154023 0.388109 0.045 Uiso 1 1 calc R U . . .
N2 N 0.0894(13) 0.0866(7) 0.4800(18) 0.041(4) Uani 1 1 d G U . . .
C18 C 0.2002(13) 0.0844(7) 0.5342(18) 0.039(5) Uani 1 1 d G U . . .
H18 H 0.233238 0.039410 0.571670 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2628(10) 0.1481(9) 0.5336(18) 0.035(4) Uani 1 1 d G U . . .
H16 H 0.338550 0.146567 0.570598 0.042 Uiso 1 1 calc R U . . .
C9 C 0.328(2) 0.3957(16) 0.392(3) 0.033(5) Uani 1 1 d . U . . .
H9 H 0.315558 0.429356 0.321755 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7424(16) 0.2589(7) 0.2608(19) 0.035(4) Uani 1 1 d DG U . . .
C5 C 0.8219(15) 0.2923(8) 0.2113(19) 0.037(5) Uani 1 1 d G U . . .
C6 C 0.8424(14) 0.3685(9) 0.229(2) 0.037(4) Uani 1 1 d G U . . .
C7 C 0.7836(16) 0.4113(7) 0.295(2) 0.038(5) Uani 1 1 d G U . . .
C2 C 0.7042(15) 0.3779(8) 0.3449(19) 0.036(4) Uani 1 1 d G U . . .
C3 C 0.6836(14) 0.3017(8) 0.3276(19) 0.033(4) Uani 1 1 d G U . . .
C1 C 0.637(3) 0.4238(15) 0.418(3) 0.035(4) Uani 1 1 d . U . . .
C12 C 0.365(2) 0.2992(16) 0.597(3) 0.034(4) Uani 1 1 d . U . . .
H12 H 0.380745 0.267426 0.669964 0.040 Uiso 1 1 calc R U . . .
C8 C 0.934(3) 0.4052(17) 0.183(3) 0.041(5) Uani 1 1 d . U . . .
C11 C 0.263(2) 0.3343(16) 0.385(3) 0.035(5) Uani 1 1 d . U . . .
H11 H 0.206155 0.327342 0.309893 0.042 Uiso 1 1 calc R U . . .
C1S C 0.479(4) 0.457(3) 0.100(6) 0.4(2) Uiso 0.5 1 d D . P A -1
H1SA H 0.436320 0.409617 0.092404 0.507 Uiso 0.5 1 calc R U P A -1
H1SB H 0.543731 0.449650 0.171597 0.507 Uiso 0.5 1 calc R U P A -1
O1S O 0.414(4) 0.516(2) 0.136(6) 0.19(4) Uiso 0.5 1 d D . P A -1
H1S H 0.418024 0.513402 0.215205 0.278 Uiso 0.5 1 d R U P A -1
C2S C 0.516(6) 0.466(4) -0.021(6) 0.06(2) Uiso 0.5 1 d D . P A -1
H2SA H 0.482850 0.426764 -0.082224 0.087 Uiso 0.5 1 calc R U P A -1
H2SB H 0.594940 0.460939 -0.001024 0.087 Uiso 0.5 1 calc R U P A -1
H2SC H 0.494505 0.515079 -0.057713 0.087 Uiso 0.5 1 calc R U P 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
I1 C3 2.091(11) . ?
I2 C5 2.083(11) . ?
I3 C7 2.090(12) . ?
Cu1 O1 2.053(19) . ?
Cu1 O1 2.053(19) 3_666 ?
Cu1 N1 2.00(2) 3_666 ?
Cu1 N1 2.00(2) . ?
Cu2 O3 2.00(2) 4_466 ?
Cu2 O3 2.00(2) 2_645 ?
Cu2 N2 1.965(11) . ?
Cu2 N2 1.965(11) 3_556 ?
O1 C1 1.22(4) . ?
O2 C1 1.26(4) . ?
O3 C8 1.22(4) . ?
N1 C10 1.31(3) . ?
N1 C9 1.31(4) . ?
N3 H3A 0.8917 . ?
N3 H3B 0.8964 . ?
N3 C4 1.39(3) . ?
O4 C8 1.22(4) . ?
O1W H1WA 0.8707 . ?
O1W H1WB 0.8694 . ?
C13 C14 1.47(3) . ?
C13 C12 1.50(4) . ?
C13 C11 1.35(4) . ?
C10 H10 0.9500 . ?
C10 C12 1.34(4) . ?
C14 C15 1.3900 . ?
C14 C16 1.3900 . ?
C15 H15 0.9500 . ?
C15 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 N2 1.3900 . ?
N2 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C16 1.3900 . ?
C16 H16 0.9500 . ?
C9 H9 0.9500 . ?
C9 C11 1.36(4) . ?
C4 C5 1.3900 . ?
C4 C3 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 C8 1.52(3) . ?
C7 C2 1.3900 . ?
C2 C3 1.3900 . ?
C2 C1 1.54(3) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S O1S 1.4500(11) . ?
C1S C2S 1.50(2) . ?
O1S H1S 0.8400 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?

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 Cu1 O1 180.0 . 3_666 ?
N1 Cu1 O1 92.7(8) . 3_666 ?
N1 Cu1 O1 92.7(8) 3_666 . ?
N1 Cu1 O1 87.3(8) 3_666 3_666 ?
N1 Cu1 O1 87.3(8) . . ?
N1 Cu1 N1 180.0 3_666 . ?
O3 Cu2 O3 180.0(10) 2_645 4_466 ?
N2 Cu2 O3 88.2(7) . 2_645 ?
N2 Cu2 O3 91.8(7) . 4_466 ?
N2 Cu2 O3 91.8(16) 3_556 2_645 ?
N2 Cu2 O3 88.2(16) 3_556 4_466 ?
N2 Cu2 N2 180.0(15) 3_556 . ?
C1 O1 Cu1 98.5(19) . . ?
C8 O3 Cu2 125(2) . 2_655 ?
C10 N1 Cu1 122(2) . . ?
C9 N1 Cu1 120.3(19) . . ?
C9 N1 C10 118(3) . . ?
H3A N3 H3B 106.6 . . ?
C4 N3 H3A 109.0 . . ?
C4 N3 H3B 112.4 . . ?
H1WA O1W H1WB 104.6 . . ?
C14 C13 C12 117(2) . . ?
C11 C13 C14 127(3) . . ?
C11 C13 C12 116(3) . . ?
N1 C10 H10 116.1 . . ?
N1 C10 C12 128(3) . . ?
C12 C10 H10 116.1 . . ?
C15 C14 C13 118.2(16) . . ?
C15 C14 C16 120.0 . . ?
C16 C14 C13 121.8(16) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C17 120.0 . . ?
C17 C15 H15 120.0 . . ?
C15 C17 H17 120.0 . . ?
N2 C17 C15 120.0 . . ?
N2 C17 H17 120.0 . . ?
C17 N2 Cu2 120.3(9) . . ?
C17 N2 C18 120.0 . . ?
C18 N2 Cu2 119.3(9) . . ?
N2 C18 H18 120.0 . . ?
C16 C18 N2 120.0 . . ?
C16 C18 H18 120.0 . . ?
C14 C16 H16 120.0 . . ?
C18 C16 C14 120.0 . . ?
C18 C16 H16 120.0 . . ?
N1 C9 H9 119.2 . . ?
N1 C9 C11 122(3) . . ?
C11 C9 H9 119.2 . . ?
N3 C4 C5 121.0(14) . . ?
N3 C4 C3 118.9(14) . . ?
C5 C4 C3 120.0 . . ?
C4 C5 I2 119.8(9) . . ?
C4 C5 C6 120.0 . . ?
C6 C5 I2 120.2(8) . . ?
C5 C6 C8 120.8(15) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C8 119.0(15) . . ?
C6 C7 I3 120.1(8) . . ?
C6 C7 C2 120.0 . . ?
C2 C7 I3 119.6(8) . . ?
C7 C2 C1 121.2(14) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 118.8(14) . . ?
C4 C3 I1 119.9(8) . . ?
C2 C3 I1 119.9(8) . . ?
C2 C3 C4 120.0 . . ?
O1 C1 O2 127(3) . . ?
O1 C1 C2 116(3) . . ?
O2 C1 C2 117(3) . . ?
C13 C12 H12 122.9 . . ?
C10 C12 C13 114(3) . . ?
C10 C12 H12 122.9 . . ?
O3 C8 O4 129(3) . . ?
O3 C8 C6 114(3) . . ?
O4 C8 C6 117(3) . . ?
C13 C11 C9 123(3) . . ?
C13 C11 H11 118.7 . . ?
C9 C11 H11 118.7 . . ?
H1SA C1S H1SB 107.1 . . ?
O1S C1S H1SA 107.7 . . ?
O1S C1S H1SB 107.7 . . ?
O1S C1S C2S 119(5) . . ?
C2S C1S H1SA 107.7 . . ?
C2S C1S H1SB 107.7 . . ?
C1S O1S H1S 110.0 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

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
I2 C5 C6 C7 177.7(15) . . . . ?
I2 C5 C6 C8 -6(2) . . . . ?
I3 C7 C2 C3 -174.2(15) . . . . ?
I3 C7 C2 C1 6(2) . . . . ?
Cu1 O1 C1 O2 -1(3) . . . . ?
Cu1 O1 C1 C2 177.8(17) . . . . ?
Cu1 N1 C10 C12 -178(2) . . . . ?
Cu1 N1 C9 C11 179(2) . . . . ?
Cu2 O3 C8 O4 -10(4) 2_655 . . . ?
Cu2 O3 C8 C6 172.9(14) 2_655 . . . ?
Cu2 N2 C18 C16 -172.8(12) . . . . ?
N1 C10 C12 C13 0(4) . . . . ?
N1 C9 C11 C13 -2(5) . . . . ?
N3 C4 C5 I2 6(2) . . . . ?
N3 C4 C5 C6 -176(2) . . . . ?
N3 C4 C3 I1 1(2) . . . . ?
N3 C4 C3 C2 177(2) . . . . ?
C13 C14 C15 C17 -178(2) . . . . ?
C13 C14 C16 C18 178(2) . . . . ?
C10 N1 C9 C11 0(4) . . . . ?
C14 C13 C12 C10 179(2) . . . . ?
C14 C13 C11 C9 -178(3) . . . . ?
C14 C15 C17 N2 0.0 . . . . ?
C15 C14 C16 C18 0.0 . . . . ?
C15 C17 N2 Cu2 172.7(13) . . . . ?
C15 C17 N2 C18 0.0 . . . . ?
C17 N2 C18 C16 0.0 . . . . ?
N2 C18 C16 C14 0.0 . . . . ?
C16 C14 C15 C17 0.0 . . . . ?
C9 N1 C10 C12 1(4) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C8 176(2) . . . . ?
C5 C4 C3 I1 -175.8(15) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C6 C7 I3 174.2(16) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C5 C6 C8 O3 99(2) . . . . ?
C5 C6 C8 O4 -79(3) . . . . ?
C6 C7 C2 C3 0.0 . . . . ?
C6 C7 C2 C1 -180(2) . . . . ?
C7 C6 C8 O3 -85(3) . . . . ?
C7 C6 C8 O4 97(3) . . . . ?
C7 C2 C3 I1 175.8(15) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 C1 O1 89(3) . . . . ?
C7 C2 C1 O2 -92(3) . . . . ?
C3 C4 C5 I2 -177.7(15) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C2 C1 O1 -91(3) . . . . ?
C3 C2 C1 O2 89(3) . . . . ?
C1 C2 C3 I1 -5(2) . . . . ?
C1 C2 C3 C4 180(2) . . . . ?
C12 C13 C14 C15 141(2) . . . . ?
C12 C13 C14 C16 -38(3) . . . . ?
C12 C13 C11 C9 3(4) . . . . ?
C8 C6 C7 I3 -2(2) . . . . ?
C8 C6 C7 C2 -176(2) . . . . ?
C11 C13 C14 C15 -39(4) . . . . ?
C11 C13 C14 C16 143(3) . . . . ?
C11 C13 C12 C10 -2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT342_GR-MOF-26_EtOH      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: the low C-C bond precision is due to the data low resolution
;
_vrf_PLAT971_GR-MOF-26_EtOH      
;
PROBLEM: Check Calcd Resid. Dens.  1.33Ang From I3              4.65 eA-3  
RESPONSE: no sensitive chemical species were attributable to the residual
electron density
;
_vrf_THETM01_GR-MOF-26_EtOH      
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite the use of a highly intense irradiation source, 
the crystals only diffract up to 1 A
;
####################################################################### 
# 
# 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_GR-MOF-26_iPrOH
_database_code_depnum_ccdc_archive 'CCDC 2402174'
loop_
_audit_author_name
_audit_author_address
'Pablo Salcedo'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-11-28 downloaded from the CCDC.
;
_audit_creation_date             2024-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            GR-MOF-26_iPrOH
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H44 Cu4 I12 N12 O18, 6(H2 O)'
_chemical_formula_sum            'C72 H56 Cu4 I12 N12 O24'
_chemical_formula_weight         3250.24
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

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

_cell_length_a                   10.336(4)
_cell_length_b                   11.046(3)
_cell_length_c                   21.105(7)
_cell_angle_alpha                79.03(3)
_cell_angle_beta                 76.17(3)
_cell_angle_gamma                82.67(3)
_cell_volume                     2288.5(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    797
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      18.4300
_cell_measurement_theta_min      1.8700
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    5.041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.3598
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6485
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        20.889
_diffrn_reflns_theta_max         20.889
_diffrn_reflns_theta_min         1.885
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.75   9.25   1.00   12.00    --  -11.06 -59.25  20.08  104
  2  ω    -94.75   9.25   1.00   12.00    --  -11.06 -59.25  92.08  104
  3  ω    -40.56   9.44   1.00   12.00    --  -11.06 -59.25-123.92   50
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0478369000
_diffrn_orient_matrix_UB_12      0.0482583000
_diffrn_orient_matrix_UB_13      0.0104965000
_diffrn_orient_matrix_UB_21      -0.0269992000
_diffrn_orient_matrix_UB_22      -0.0406936000
_diffrn_orient_matrix_UB_23      0.0291544000
_diffrn_orient_matrix_UB_31      0.0448830000
_diffrn_orient_matrix_UB_32      0.0180322000
_diffrn_orient_matrix_UB_33      0.0164870000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2601
_reflns_number_total             6485
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'PROGRAM:BIS V6.2.14/2020-05-01                                                  '
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.721
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         6485
_refine_ls_number_restraints     798
_refine_ls_R_factor_all          0.2000
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      0.682
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1837
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4936(18)
 0.5064(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 N6-C12
 1.4 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Cu3 \\sim I2 \\sim C5 \\sim C6 \\sim C4 \\sim C7 \\sim C8 \\sim C3 \\sim N5
\\sim I3 \\sim C2 \\sim O3 \\sim O4 \\sim I1 \\sim C1 \\sim Cu2 \\sim O1 \\sim
O2 \\sim N3 \\sim Cu1 \\sim C28 \\sim C27 \\sim O5 \\sim O1W \\sim N1 \\sim C30
\\sim C29 \\sim C9 \\sim C17 \\sim C18 \\sim C31 \\sim O6 \\sim C10 \\sim C19
\\sim C20 \\sim C32 \\sim C15 \\sim C11 \\sim C21 \\sim C34 \\sim C33 \\sim I6
\\sim C14 \\sim I4 \\sim C12 \\sim C22 \\sim C36 \\sim C35 \\sim C16 \\sim C13
\\sim N6 \\sim C23 \\sim C24 \\sim N4 \\sim O7 \\sim O8 \\sim I5 \\sim C25
\\sim C26 \\sim N2: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04 within 2A
Uanis(O4W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) = Uanis(O2)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
6.b Free rotating group:
 O4W(H4WA,H4WB)
6.c Rotating group:
 N5(H5A,H5B), N6(H6A,H6B)
6.d Aromatic/amide H refined with riding coordinates:
 C19(H19), C17(H17), C30(H30), C25(H25), C35(H35), C33(H33), C20(H20),
 C23(H23), C34(H34), C24(H24), C29(H29), C18(H18), C28(H28), C26(H26), C27(H27),
  C36(H36)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
I2 I 0.1143(3) 0.9158(2) 0.42875(12) 0.0436(9) Uani 1 1 d . . . . .
I6 I 0.8503(4) 0.8207(3) 0.84476(13) 0.0654(11) Uani 1 1 d . . . . .
I1 I 0.4308(3) 1.0681(2) 0.60204(14) 0.0515(9) Uani 1 1 d . . . . .
I5 I 0.9123(3) 0.5917(2) 1.12090(12) 0.0525(9) Uani 1 1 d . . . . .
I3 I 0.1520(3) 0.5918(2) 0.69169(13) 0.0548(10) Uani 1 1 d . . . . .
Cu3 Cu 0.000000 0.000000 1.000000 0.038(2) Uani 1 2 d S U P . .
Cu1 Cu 0.5303(5) 0.6814(4) 0.7684(2) 0.0373(14) Uani 1 1 d . U . . .
Cu2 Cu 0.000000 0.500000 0.500000 0.041(2) Uani 1 2 d S U P . .
O4 O -0.059(3) 0.699(2) 0.5695(12) 0.050(7) Uani 1 1 d . U . . .
O5 O 0.597(2) 0.6376(18) 0.8520(10) 0.026(5) Uani 1 1 d . U . . .
O8 O 1.020(3) 0.815(2) 0.9803(12) 0.056(7) Uani 1 1 d . U . . .
N2 N 0.543(3) -0.141(2) 0.7774(13) 0.028(6) Uani 1 1 d . U . . .
O2 O 0.278(3) 0.841(2) 0.7441(12) 0.042(4) Uani 1 1 d . U . . .
O1W O 0.741(2) 0.651(2) 0.6997(11) 0.048(6) Uani 1 1 d . . . . .
H1WA H 0.819570 0.603219 0.711416 0.073 Uiso 1 1 d R U . . .
H1WB H 0.770250 0.682979 0.653216 0.073 Uiso 1 1 d R U . . .
O1 O 0.457(3) 0.737(2) 0.6876(11) 0.042(4) Uani 1 1 d . U . . .
C14 C 0.846(4) 0.688(3) 0.9854(18) 0.048(6) Uani 1 1 d . U . . .
C21 C 0.502(4) 0.249(3) 0.775(2) 0.042(6) Uani 1 1 d . U . . .
C31 C -0.016(4) 0.246(3) 0.7128(18) 0.041(7) Uani 1 1 d . U . . .
C5 C 0.176(4) 0.887(3) 0.5214(17) 0.039(7) Uani 1 1 d . U . . .
C19 C 0.476(4) 0.300(3) 0.8342(18) 0.045(7) Uani 1 1 d . U . . .
H19 H 0.463936 0.247021 0.875799 0.054 Uiso 1 1 calc R U . . .
C17 C 0.468(4) 0.427(3) 0.8318(18) 0.043(7) Uani 1 1 d . U . . .
H17 H 0.444103 0.459230 0.871911 0.052 Uiso 1 1 calc R U . . .
N1 N 0.494(3) 0.504(3) 0.7740(15) 0.041(6) Uani 1 1 d . U . . .
C6 C 0.147(4) 0.773(3) 0.5659(17) 0.037(6) Uani 1 1 d . U . . .
I4 I 0.6120(3) 0.3355(2) 0.98046(12) 0.0429(9) Uani 1 1 d . . . . .
C30 C -0.126(4) 0.321(3) 0.6983(17) 0.041(7) Uani 1 1 d . U . . .
H30 H -0.206392 0.325982 0.731359 0.049 Uiso 1 1 calc R U . . .
C12 C 0.776(4) 0.479(3) 1.0327(15) 0.034(6) Uani 1 1 d D U . . .
C25 C 0.459(4) -0.100(3) 0.8309(16) 0.040(7) Uani 1 1 d . U . . .
H25 H 0.409888 -0.154342 0.866241 0.048 Uiso 1 1 calc R U . . .
C35 C 0.079(4) 0.031(3) 0.8559(18) 0.046(8) Uani 1 1 d . U . . .
H35 H 0.140852 -0.038314 0.863968 0.055 Uiso 1 1 calc R U . . .
N5 N 0.266(4) 1.085(2) 0.4893(15) 0.050(9) Uani 1 1 d . U . . .
H5A H 0.310238 1.071932 0.449485 0.060 Uiso 1 1 d R U . . .
H5B H 0.184584 1.119048 0.486842 0.060 Uiso 1 1 d R U . . .
O2W O 0.561(3) 0.652(2) 0.5457(13) 0.099(12) Uani 1 1 d . . . . .
H2WA H 0.640247 0.633726 0.553607 0.148 Uiso 1 1 d R U . . .
H2WB H 0.522077 0.703866 0.572297 0.148 Uiso 1 1 d R U . . .
C2 C 0.285(4) 0.834(3) 0.6325(18) 0.041(6) Uani 1 1 d . U . . .
O6 O 0.778(2) 0.516(2) 0.8193(11) 0.040(6) Uani 1 1 d . U . . .
C33 C 0.089(4) 0.086(3) 0.7897(18) 0.044(8) Uani 1 1 d . U . . .
H33 H 0.160467 0.062696 0.755091 0.053 Uiso 1 1 calc R U . . .
C16 C 0.901(6) 0.803(4) 0.9938(19) 0.051(7) Uani 1 1 d . U . . .
C10 C 0.755(4) 0.579(3) 0.9239(17) 0.030(5) Uani 1 1 d . U . . .
C13 C 0.832(4) 0.585(3) 1.0390(17) 0.044(7) Uani 1 1 d . U . . .
C7 C 0.202(4) 0.758(3) 0.6207(17) 0.041(7) Uani 1 1 d . U . . .
C20 C 0.522(4) 0.333(3) 0.7167(19) 0.045(7) Uani 1 1 d . U . . .
H20 H 0.542649 0.305855 0.675132 0.054 Uiso 1 1 calc R U . . .
C15 C 0.805(4) 0.682(3) 0.9277(18) 0.037(7) Uani 1 1 d . U . . .
O3W O 0.590(3) 0.381(2) 0.5435(11) 0.057(9) Uani 1 1 d . . . . .
H3WA H 0.576240 0.458379 0.547925 0.086 Uiso 1 1 d R U . . .
H3WB H 0.672260 0.372669 0.521334 0.086 Uiso 1 1 d R U . . .
C32 C -0.016(4) 0.179(3) 0.7783(19) 0.043(7) Uani 1 1 d . U . . .
C22 C 0.521(4) 0.111(3) 0.7819(19) 0.040(7) Uani 1 1 d . U . . .
N3 N -0.009(4) 0.398(3) 0.5862(15) 0.042(6) Uani 1 1 d . U . . .
C3 C 0.305(4) 0.943(3) 0.5881(18) 0.045(7) Uani 1 1 d . U . . .
C11 C 0.728(4) 0.483(3) 0.9768(18) 0.033(6) Uani 1 1 d . U . . .
N4 N -0.004(3) 0.063(3) 0.9079(15) 0.038(6) Uani 1 1 d . U . . .
C23 C 0.450(4) 0.029(3) 0.8301(17) 0.041(7) Uani 1 1 d . U . . .
H23 H 0.389619 0.060746 0.865908 0.049 Uiso 1 1 calc R U . . .
C1 C 0.340(4) 0.802(3) 0.692(2) 0.045(6) Uani 1 1 d . U . . .
O3 O 0.128(3) 0.602(2) 0.5176(11) 0.046(6) Uani 1 1 d . U . . .
C34 C -0.110(4) 0.204(3) 0.8332(18) 0.044(8) Uani 1 1 d . U . . .
H34 H -0.181234 0.265141 0.827040 0.053 Uiso 1 1 calc R U . . .
C24 C 0.605(4) 0.059(3) 0.7293(17) 0.035(7) Uani 1 1 d . U . . .
H24 H 0.657106 0.110393 0.693495 0.041 Uiso 1 1 calc R U . . .
C29 C 0.101(4) 0.256(3) 0.6600(18) 0.048(8) Uani 1 1 d . U . . .
H29 H 0.181484 0.209464 0.666998 0.058 Uiso 1 1 calc R U . . .
C18 C 0.513(4) 0.458(3) 0.7197(19) 0.046(7) Uani 1 1 d . U . . .
H18 H 0.520758 0.514045 0.679126 0.056 Uiso 1 1 calc R U . . .
O4W O 0.453(5) 0.114(5) 0.9910(19) 0.139(16) Uani 1 1 d G U . . .
H4WA H 0.371689 0.144269 1.006034 0.208 Uiso 1 1 d G U . . .
H4WB H 0.486500 0.091465 1.025896 0.208 Uiso 1 1 d G U . . .
C9 C 0.703(4) 0.581(3) 0.8605(18) 0.027(6) Uani 1 1 d . U . . .
O7 O 0.810(3) 0.886(2) 1.0133(12) 0.067(7) Uani 1 1 d . U . . .
C28 C -0.119(4) 0.390(3) 0.6339(18) 0.040(7) Uani 1 1 d . U . . .
H28 H -0.199357 0.433981 0.624061 0.048 Uiso 1 1 calc R U . . .
C26 C 0.610(4) -0.068(3) 0.7302(18) 0.042(8) Uani 1 1 d . U . . .
H26 H 0.666550 -0.102228 0.693990 0.050 Uiso 1 1 calc R U . . .
C4 C 0.257(4) 0.972(3) 0.5336(18) 0.042(7) Uani 1 1 d . U . . .
C8 C 0.068(5) 0.690(4) 0.5483(19) 0.041(6) Uani 1 1 d . U . . .
C27 C 0.102(5) 0.332(3) 0.5980(19) 0.050(8) Uani 1 1 d . U . . .
H27 H 0.182374 0.336456 0.564748 0.060 Uiso 1 1 calc R U . . .
C36 C -0.109(4) 0.144(3) 0.8970(19) 0.047(8) Uani 1 1 d . U . . .
H36 H -0.180748 0.160756 0.932721 0.056 Uiso 1 1 calc R U . . .
N6 N 0.772(3) 0.376(2) 1.0841(12) 0.037(8) Uani 1 1 d D U . . .
H6A H 0.808411 0.393599 1.114885 0.044 Uiso 1 1 d R U . . .
H6B H 0.687512 0.360738 1.102471 0.044 Uiso 1 1 d R U . . .


_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
I2 C5 2.16(3) . ?
I6 C15 2.10(4) . ?
I1 C3 2.12(4) . ?
I5 C13 2.10(4) . ?
I3 C7 2.17(4) . ?
Cu3 O8 2.13(3) 1_445 ?
Cu3 O8 2.13(3) 2_667 ?
Cu3 N4 1.94(3) 2_557 ?
Cu3 N4 1.94(3) . ?
Cu3 O7 2.40(3) 2_667 ?
Cu3 O7 2.40(3) 1_445 ?
Cu1 O5 2.00(2) . ?
Cu1 N2 2.03(3) 1_565 ?
Cu1 O1W 2.33(2) . ?
Cu1 O1 1.99(2) . ?
Cu1 N1 2.02(3) . ?
Cu2 N3 1.94(3) . ?
Cu2 N3 1.94(3) 2_566 ?
Cu2 O3 1.98(2) . ?
Cu2 O3 1.98(2) 2_566 ?
O4 C8 1.29(4) . ?
O5 C9 1.23(4) . ?
O8 C16 1.22(5) . ?
N2 C25 1.37(4) . ?
N2 C26 1.28(4) . ?
O2 C1 1.25(4) . ?
O1W H1WA 0.9659 . ?
O1W H1WB 0.9661 . ?
O1 C1 1.32(4) . ?
C14 C16 1.52(5) . ?
C14 C13 1.43(4) . ?
C14 C15 1.40(5) . ?
C21 C19 1.43(4) . ?
C21 C20 1.38(5) . ?
C21 C22 1.50(4) . ?
C31 C30 1.38(5) . ?
C31 C32 1.44(5) . ?
C31 C29 1.43(5) . ?
C5 C6 1.44(4) . ?
C5 C4 1.42(5) . ?
C19 H19 0.9500 . ?
C19 C17 1.38(4) . ?
C17 H17 0.9500 . ?
C17 N1 1.34(4) . ?
N1 C18 1.31(4) . ?
C6 C7 1.38(4) . ?
C6 C8 1.45(5) . ?
I4 C11 2.12(4) . ?
C30 H30 0.9500 . ?
C30 C28 1.42(4) . ?
C12 C13 1.41(4) . ?
C12 C11 1.38(4) . ?
C12 N6 1.41(2) . ?
C25 H25 0.9500 . ?
C25 C23 1.41(4) . ?
C35 H35 0.9500 . ?
C35 C33 1.40(4) . ?
C35 N4 1.30(4) . ?
N5 H5A 0.8853 . ?
N5 H5B 0.8853 . ?
N5 C4 1.42(4) . ?
O2W H2WA 0.8699 . ?
O2W H2WB 0.8703 . ?
C2 C7 1.37(4) . ?
C2 C3 1.38(4) . ?
C2 C1 1.48(5) . ?
O6 C9 1.28(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.44(5) . ?
C16 O7 1.28(5) . ?
C10 C15 1.33(4) . ?
C10 C11 1.39(4) . ?
C10 C9 1.56(4) . ?
C20 H20 0.9500 . ?
C20 C18 1.38(4) . ?
O3W H3WA 0.8699 . ?
O3W H3WB 0.8700 . ?
C32 C34 1.37(5) . ?
C22 C23 1.36(5) . ?
C22 C24 1.40(5) . ?
N3 C28 1.33(5) . ?
N3 C27 1.33(5) . ?
C3 C4 1.33(5) . ?
N4 C36 1.35(4) . ?
C23 H23 0.9500 . ?
O3 C8 1.28(4) . ?
C34 H34 0.9500 . ?
C34 C36 1.38(4) . ?
C24 H24 0.9500 . ?
C24 C26 1.40(4) . ?
C29 H29 0.9500 . ?
C29 C27 1.41(4) . ?
C18 H18 0.9500 . ?
O4W H4WA 0.8705 . ?
O4W H4WB 0.8698 . ?
C28 H28 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C36 H36 0.9500 . ?
N6 H6A 0.8859 . ?
N6 H6B 0.8873 . ?

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
O8 Cu3 O8 180.0(13) 1_445 2_667 ?
O8 Cu3 O7 58.0(11) 1_445 1_445 ?
O8 Cu3 O7 58.0(11) 2_667 2_667 ?
O8 Cu3 O7 122.0(11) 1_445 2_667 ?
O8 Cu3 O7 122.0(11) 2_667 1_445 ?
N4 Cu3 O8 89.8(10) 2_557 2_667 ?
N4 Cu3 O8 90.2(10) . 2_667 ?
N4 Cu3 O8 89.8(10) . 1_445 ?
N4 Cu3 O8 90.2(10) 2_557 1_445 ?
N4 Cu3 N4 180.0 . 2_557 ?
N4 Cu3 O7 91.1(11) . 1_445 ?
N4 Cu3 O7 88.9(11) 2_557 1_445 ?
N4 Cu3 O7 91.1(11) 2_557 2_667 ?
N4 Cu3 O7 88.9(11) . 2_667 ?
O7 Cu3 O7 180.0(10) 2_667 1_445 ?
O5 Cu1 N2 84.7(9) . 1_565 ?
O5 Cu1 O1W 94.4(9) . . ?
O5 Cu1 N1 90.7(10) . . ?
N2 Cu1 O1W 97.3(11) 1_565 . ?
O1 Cu1 O5 175.6(10) . . ?
O1 Cu1 N2 91.6(10) . 1_565 ?
O1 Cu1 O1W 88.3(10) . . ?
O1 Cu1 N1 92.6(11) . . ?
N1 Cu1 N2 170.4(12) . 1_565 ?
N1 Cu1 O1W 91.5(11) . . ?
N3 Cu2 N3 180.0 2_566 . ?
N3 Cu2 O3 90.6(11) . . ?
N3 Cu2 O3 89.4(11) 2_566 . ?
N3 Cu2 O3 90.6(11) 2_566 2_566 ?
N3 Cu2 O3 89.4(11) . 2_566 ?
O3 Cu2 O3 180.0 2_566 . ?
C9 O5 Cu1 128(2) . . ?
C16 O8 Cu3 96(3) . 1_665 ?
C25 N2 Cu1 116(2) . 1_545 ?
C26 N2 Cu1 121(3) . 1_545 ?
C26 N2 C25 122(3) . . ?
Cu1 O1W H1WA 127.8 . . ?
Cu1 O1W H1WB 128.2 . . ?
H1WA O1W H1WB 104.0 . . ?
C1 O1 Cu1 119(2) . . ?
C13 C14 C16 119(3) . . ?
C15 C14 C16 121(3) . . ?
C15 C14 C13 121(3) . . ?
C19 C21 C22 117(3) . . ?
C20 C21 C19 115(3) . . ?
C20 C21 C22 127(4) . . ?
C30 C31 C32 122(4) . . ?
C30 C31 C29 114(4) . . ?
C29 C31 C32 124(4) . . ?
C6 C5 I2 117(2) . . ?
C4 C5 I2 120(3) . . ?
C4 C5 C6 122(3) . . ?
C21 C19 H19 119.7 . . ?
C17 C19 C21 121(3) . . ?
C17 C19 H19 119.7 . . ?
C19 C17 H17 119.3 . . ?
N1 C17 C19 121(4) . . ?
N1 C17 H17 119.3 . . ?
C17 N1 Cu1 122(3) . . ?
C18 N1 Cu1 120(3) . . ?
C18 N1 C17 118(3) . . ?
C5 C6 C8 118(3) . . ?
C7 C6 C5 113(3) . . ?
C7 C6 C8 129(3) . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C28 120(4) . . ?
C28 C30 H30 120.1 . . ?
C13 C12 N6 118(3) . . ?
C11 C12 C13 118(3) . . ?
C11 C12 N6 124(3) . . ?
N2 C25 H25 122.1 . . ?
N2 C25 C23 116(3) . . ?
C23 C25 H25 122.1 . . ?
C33 C35 H35 115.8 . . ?
N4 C35 H35 115.8 . . ?
N4 C35 C33 128(4) . . ?
H5A N5 H5B 108.8 . . ?
C4 N5 H5A 109.4 . . ?
C4 N5 H5B 109.1 . . ?
H2WA O2W H2WB 104.5 . . ?
C7 C2 C3 116(3) . . ?
C7 C2 C1 120(3) . . ?
C3 C2 C1 124(3) . . ?
C35 C33 H33 122.8 . . ?
C35 C33 C32 114(4) . . ?
C32 C33 H33 122.8 . . ?
O8 C16 C14 122(5) . . ?
O8 C16 O7 124(4) . . ?
O7 C16 C14 113(4) . . ?
C15 C10 C11 124(3) . . ?
C15 C10 C9 116(3) . . ?
C11 C10 C9 119(3) . . ?
C14 C13 I5 119(3) . . ?
C12 C13 I5 122(2) . . ?
C12 C13 C14 119(3) . . ?
C6 C7 I3 115(3) . . ?
C2 C7 I3 119(3) . . ?
C2 C7 C6 126(3) . . ?
C21 C20 H20 120.4 . . ?
C18 C20 C21 119(4) . . ?
C18 C20 H20 120.4 . . ?
C14 C15 I6 120(3) . . ?
C10 C15 I6 121(3) . . ?
C10 C15 C14 118(3) . . ?
H3WA O3W H3WB 104.5 . . ?
C31 C32 C33 120(4) . . ?
C34 C32 C31 124(4) . . ?
C34 C32 C33 116(4) . . ?
C23 C22 C21 126(4) . . ?
C23 C22 C24 115(4) . . ?
C24 C22 C21 118(3) . . ?
C28 N3 Cu2 124(3) . . ?
C27 N3 Cu2 118(3) . . ?
C27 N3 C28 118(4) . . ?
C2 C3 I1 119(3) . . ?
C4 C3 I1 117(3) . . ?
C4 C3 C2 124(4) . . ?
C12 C11 I4 115(3) . . ?
C12 C11 C10 120(3) . . ?
C10 C11 I4 125(3) . . ?
C35 N4 Cu3 127(3) . . ?
C35 N4 C36 116(3) . . ?
C36 N4 Cu3 116(3) . . ?
C25 C23 H23 117.6 . . ?
C22 C23 C25 125(4) . . ?
C22 C23 H23 117.6 . . ?
O2 C1 O1 123(4) . . ?
O2 C1 C2 119(4) . . ?
O1 C1 C2 118(4) . . ?
C8 O3 Cu2 112(3) . . ?
C32 C34 H34 117.8 . . ?
C32 C34 C36 124(4) . . ?
C36 C34 H34 117.8 . . ?
C22 C24 H24 120.5 . . ?
C22 C24 C26 119(4) . . ?
C26 C24 H24 120.5 . . ?
C31 C29 H29 118.4 . . ?
C27 C29 C31 123(4) . . ?
C27 C29 H29 118.4 . . ?
N1 C18 C20 125(4) . . ?
N1 C18 H18 117.5 . . ?
C20 C18 H18 117.5 . . ?
H4WA O4W H4WB 104.5 . . ?
O5 C9 O6 124(3) . . ?
O5 C9 C10 122(3) . . ?
O6 C9 C10 114(3) . . ?
C16 O7 Cu3 82(3) . 1_665 ?
C30 C28 H28 117.7 . . ?
N3 C28 C30 125(4) . . ?
N3 C28 H28 117.7 . . ?
N2 C26 C24 123(4) . . ?
N2 C26 H26 118.4 . . ?
C24 C26 H26 118.4 . . ?
N5 C4 C5 116(3) . . ?
C3 C4 C5 118(4) . . ?
C3 C4 N5 126(4) . . ?
O4 C8 C6 119(4) . . ?
O3 C8 O4 121(4) . . ?
O3 C8 C6 120(4) . . ?
N3 C27 C29 120(4) . . ?
N3 C27 H27 120.0 . . ?
C29 C27 H27 120.0 . . ?
N4 C36 C34 119(4) . . ?
N4 C36 H36 120.4 . . ?
C34 C36 H36 120.4 . . ?
C12 N6 H6A 108.8 . . ?
C12 N6 H6B 110.3 . . ?
H6A N6 H6B 108.5 . . ?

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
I2 C5 C6 C7 174(3) . . . . ?
I2 C5 C6 C8 -5(5) . . . . ?
I2 C5 C4 N5 14(5) . . . . ?
I2 C5 C4 C3 -173(3) . . . . ?
I1 C3 C4 C5 177(3) . . . . ?
I1 C3 C4 N5 -10(6) . . . . ?
Cu3 O8 C16 C14 176(3) 1_665 . . . ?
Cu3 O8 C16 O7 -1(4) 1_665 . . . ?
Cu3 N4 C36 C34 173(3) . . . . ?
Cu1 O5 C9 O6 -16(5) . . . . ?
Cu1 O5 C9 C10 166(2) . . . . ?
Cu1 N2 C25 C23 -168(2) 1_545 . . . ?
Cu1 N2 C26 C24 169(3) 1_545 . . . ?
Cu1 O1 C1 O2 7(5) . . . . ?
Cu1 O1 C1 C2 -176(2) . . . . ?
Cu1 N1 C18 C20 164(3) . . . . ?
Cu2 N3 C28 C30 -177(2) . . . . ?
Cu2 N3 C27 C29 -180(3) . . . . ?
Cu2 O3 C8 O4 6(4) . . . . ?
Cu2 O3 C8 C6 179(2) . . . . ?
O8 C16 O7 Cu3 1(4) . . . 1_665 ?
N2 C25 C23 C22 -2(5) . . . . ?
C14 C16 O7 Cu3 -176(3) . . . 1_665 ?
C21 C19 C17 N1 -5(6) . . . . ?
C21 C20 C18 N1 5(7) . . . . ?
C21 C22 C23 C25 172(4) . . . . ?
C21 C22 C24 C26 -171(3) . . . . ?
C31 C30 C28 N3 -6(6) . . . . ?
C31 C32 C34 C36 -177(4) . . . . ?
C31 C29 C27 N3 -1(6) . . . . ?
C5 C6 C7 I3 177(3) . . . . ?
C5 C6 C7 C2 -5(6) . . . . ?
C5 C6 C8 O4 -93(5) . . . . ?
C5 C6 C8 O3 94(4) . . . . ?
C19 C21 C20 C18 -2(6) . . . . ?
C19 C21 C22 C23 40(6) . . . . ?
C19 C21 C22 C24 -150(4) . . . . ?
C19 C17 N1 Cu1 -164(3) . . . . ?
C19 C17 N1 C18 7(6) . . . . ?
C17 N1 C18 C20 -7(6) . . . . ?
C6 C5 C4 N5 -174(4) . . . . ?
C6 C5 C4 C3 0(6) . . . . ?
C30 C31 C32 C33 169(4) . . . . ?
C30 C31 C32 C34 -14(6) . . . . ?
C30 C31 C29 C27 -2(6) . . . . ?
C25 N2 C26 C24 1(6) . . . . ?
C35 C33 C32 C31 178(3) . . . . ?
C35 C33 C32 C34 1(5) . . . . ?
C35 N4 C36 C34 -10(5) . . . . ?
C2 C3 C4 C5 2(7) . . . . ?
C2 C3 C4 N5 175(4) . . . . ?
C33 C35 N4 Cu3 -171(3) . . . . ?
C33 C35 N4 C36 13(6) . . . . ?
C33 C32 C34 C36 0(6) . . . . ?
C16 C14 C13 I5 -8(5) . . . . ?
C16 C14 C13 C12 178(4) . . . . ?
C16 C14 C15 I6 11(6) . . . . ?
C16 C14 C15 C10 -179(4) . . . . ?
C13 C14 C16 O8 88(5) . . . . ?
C13 C14 C16 O7 -95(4) . . . . ?
C13 C14 C15 I6 -171(3) . . . . ?
C13 C14 C15 C10 -1(6) . . . . ?
C13 C12 C11 I4 -168(3) . . . . ?
C13 C12 C11 C10 11(5) . . . . ?
C7 C6 C8 O4 89(5) . . . . ?
C7 C6 C8 O3 -85(5) . . . . ?
C7 C2 C3 I1 180(3) . . . . ?
C7 C2 C3 C4 -5(7) . . . . ?
C7 C2 C1 O2 -91(5) . . . . ?
C7 C2 C1 O1 92(5) . . . . ?
C20 C21 C19 C17 2(6) . . . . ?
C20 C21 C22 C23 -148(5) . . . . ?
C20 C21 C22 C24 21(6) . . . . ?
C15 C14 C16 O8 -94(5) . . . . ?
C15 C14 C16 O7 83(5) . . . . ?
C15 C14 C13 I5 174(3) . . . . ?
C15 C14 C13 C12 0(6) . . . . ?
C15 C10 C11 I4 166(3) . . . . ?
C15 C10 C11 C12 -13(6) . . . . ?
C15 C10 C9 O5 -74(5) . . . . ?
C15 C10 C9 O6 107(4) . . . . ?
C32 C31 C30 C28 177(3) . . . . ?
C32 C31 C29 C27 -173(3) . . . . ?
C32 C34 C36 N4 5(6) . . . . ?
C22 C21 C19 C17 175(3) . . . . ?
C22 C21 C20 C18 -173(4) . . . . ?
C22 C24 C26 N2 -1(6) . . . . ?
C3 C2 C7 I3 -175(3) . . . . ?
C3 C2 C7 C6 6(7) . . . . ?
C3 C2 C1 O2 85(5) . . . . ?
C3 C2 C1 O1 -92(5) . . . . ?
C11 C12 C13 I5 -179(3) . . . . ?
C11 C12 C13 C14 -5(6) . . . . ?
C11 C10 C15 I6 178(3) . . . . ?
C11 C10 C15 C14 8(6) . . . . ?
C11 C10 C9 O5 94(4) . . . . ?
C11 C10 C9 O6 -84(4) . . . . ?
N4 C35 C33 C32 -8(6) . . . . ?
C23 C22 C24 C26 0(5) . . . . ?
C1 C2 C7 I3 1(5) . . . . ?
C1 C2 C7 C6 -177(4) . . . . ?
C1 C2 C3 I1 4(6) . . . . ?
C1 C2 C3 C4 179(4) . . . . ?
C24 C22 C23 C25 2(6) . . . . ?
C29 C31 C30 C28 5(5) . . . . ?
C29 C31 C32 C33 -21(5) . . . . ?
C29 C31 C32 C34 156(4) . . . . ?
C9 C10 C15 I6 -14(5) . . . . ?
C9 C10 C15 C14 176(3) . . . . ?
C9 C10 C11 I4 -2(5) . . . . ?
C9 C10 C11 C12 179(3) . . . . ?
C28 N3 C27 C29 0(6) . . . . ?
C26 N2 C25 C23 1(5) . . . . ?
C4 C5 C6 C7 1(6) . . . . ?
C4 C5 C6 C8 -178(4) . . . . ?
C8 C6 C7 I3 -4(6) . . . . ?
C8 C6 C7 C2 174(4) . . . . ?
C27 N3 C28 C30 4(6) . . . . ?
N6 C12 C13 I5 2(5) . . . . ?
N6 C12 C13 C14 176(3) . . . . ?
N6 C12 C11 I4 11(5) . . . . ?
N6 C12 C11 C10 -170(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.234
_oxdiff_exptl_absorpt_empirical_full_min 0.773
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4936(18) 3565 6352 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.5064(18) 3621 6352 nmt -0.9987 -0.0195 0.0059 0.0249 0.5032 -0.5084 -0.0155
-1.4734 -0.5017

_twin_special_details            
;
Component 2 rotated by -179.8008° 
around [-0.01 0.71 -0.70] (reciprocal) or [0.01 0.95 -0.32] (direct)
;
_vrf_PLAT342_GR-MOF-26_iPrOH     
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.05147 Ang.  
RESPONSE: the low C-C bond precision is due to the data low resolution
;
_vrf_PLAT420_GR-MOF-26_iPrOH     
;
PROBLEM: D-H Bond Without Acceptor  O2W      --H2WA     .     Please Check 
RESPONSE: no acceptor species were found 
;
_vrf_THETM01_GR-MOF-26_iPrOH     
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: despite the use of a highly intense irradiation source, 
the crystals only diffract up to 1 A
;
####################################################################### 
# 
# 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_GR-MOF-26_MeOH
_database_code_depnum_ccdc_archive 'CCDC 2402175'
loop_
_audit_author_name
_audit_author_address
'Pablo Salcedo'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-11-28 downloaded from the CCDC.
;
_audit_creation_date             2024-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            GR-MOF-26_MeOH
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Cu I3 N3 O5, 2(C H4 O)'
_chemical_formula_sum            'C20 H20 Cu I3 N3 O7'
_chemical_formula_weight         858.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         CuIONCH
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.618(5)
_cell_length_b                   18.661(5)
_cell_length_c                   12.499(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.00(5)
_cell_angle_gamma                90
_cell_volume                     2604.8(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1097
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      20.1920
_cell_measurement_theta_min      2.1070
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    4.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.006
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1408
_diffrn_reflns_av_unetI/netI     0.1410
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8236
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        20.804
_diffrn_reflns_theta_max         20.804
_diffrn_reflns_theta_min         2.016
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ     38.27 222.27   1.00   20.00   6.70  -0.86 -31.50    --   184
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0378310000
_diffrn_orient_matrix_UB_12      0.0064550000
_diffrn_orient_matrix_UB_13      0.0543135000
_diffrn_orient_matrix_UB_21      0.0479062000
_diffrn_orient_matrix_UB_22      -0.0170162000
_diffrn_orient_matrix_UB_23      -0.0149015000
_diffrn_orient_matrix_UB_31      0.0174090000
_diffrn_orient_matrix_UB_32      0.0333479000
_diffrn_orient_matrix_UB_33      -0.0178585000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1593
_reflns_number_total             2721
_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       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'PROGRAM:BIS V6.2.14/2020-05-01                                                  '
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.511
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2721
_refine_ls_number_restraints     394
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      0.955
_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)+(0.0656P)²+90.6565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.2015
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 Cu04-H00A \\sim Cu04-H00B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O005 \\sim O00B \\sim C00G: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004 within 2A
C00X \\sim O009: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
N00C \\sim C00N \\sim C00K \\sim C00M \\sim C00V \\sim C00S \\sim N00E \\sim
C00R \\sim C00W \\sim C00U \\sim C00T \\sim C00I: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
Uanis(C00S) = Uanis(C00V) = Uanis(C00N) = Uanis(C00K)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5.a Riding coordinates:
 O006(H00A,H00B), O009(H)
5.b Rotating group:
 N00A(H00C,H00D)
5.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00K(H00K), C00N(H00N), C00R(H00R), C00S(H00S), C00T(H00T),
 C00V(H00V), C00W(H00W)
5.d Fitted hexagon refined as free rotating group:
 C00F(C00P,C00O,C00L,C00J,C00D)
5.e Idealised Me refined as rotating group:
 C00X(HB,HC,HD), C00Y(HE,HF,HG)
5.f Idealised tetrahedral OH refined as rotating group:
 O00H(HA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
I001 I 0.52544(17) 0.20975(9) 0.27714(17) 0.0350(6) Uani 1 1 d . . . . .
I002 I 0.67209(17) 0.48867(10) 0.11169(16) 0.0340(6) Uani 1 1 d . . . . .
I003 I 0.30147(18) 0.48470(10) 0.37056(17) 0.0369(6) Uani 1 1 d . . . . .
Cu04 Cu 0.2943(3) 0.26097(16) 0.5501(3) 0.0271(9) Uani 1 1 d D U . . .
O005 O 0.6678(14) 0.2941(9) 0.0907(15) 0.030(3) Uani 1 1 d . U . . .
O006 O 0.4327(15) 0.2983(8) 0.6938(14) 0.032(4) Uani 1 1 d . . . . .
H00A H 0.503282 0.312003 0.690826 0.049 Uiso 1 1 d DR U . . .
H00B H 0.444482 0.280593 0.760356 0.049 Uiso 1 1 d DR U . . .
O007 O 0.3901(14) 0.3120(9) 0.4713(15) 0.029(4) Uani 1 1 d . U . . .
O008 O 0.2519(16) 0.2904(9) 0.3101(16) 0.035(4) Uani 1 1 d . U . . .
O009 O 0.6574(17) 0.3243(10) 0.6783(16) 0.043(4) Uani 1 1 d . U . . .
H H 0.691228 0.290403 0.719283 0.064 Uiso 1 1 d R U . . .
N00A N 0.465(2) 0.5433(10) 0.2226(17) 0.026(5) Uani 1 1 d . U . . .
H00C H 0.490234 0.556743 0.164489 0.032 Uiso 1 1 d R U . . .
H00D H 0.387631 0.553412 0.208066 0.032 Uiso 1 1 d R U . . .
O00B O 0.7862(16) 0.3214(9) 0.2573(16) 0.034(3) Uani 1 1 d . U . . .
N00C N 0.3755(18) 0.1683(11) 0.531(2) 0.029(4) Uani 1 1 d . U . . .
N00E N 0.1877(18) 0.3476(11) 0.5386(18) 0.026(4) Uani 1 1 d . U . . .
C00F C 0.4852(14) 0.4698(6) 0.2397(14) 0.022(5) Uani 1 1 d G U . . .
C00P C 0.4138(13) 0.4315(8) 0.2923(14) 0.027(5) Uani 1 1 d G U . . .
C00O C 0.4267(13) 0.3577(8) 0.3042(14) 0.027(4) Uani 1 1 d G U . . .
C00L C 0.5110(14) 0.3221(6) 0.2636(15) 0.026(5) Uani 1 1 d G U . . .
C00J C 0.5824(13) 0.3604(8) 0.2110(14) 0.024(4) Uani 1 1 d G U . . .
C00D C 0.5695(13) 0.4343(8) 0.1990(13) 0.017(5) Uani 1 1 d G U . . .
C00G C 0.690(2) 0.3231(14) 0.191(3) 0.030(3) Uani 1 1 d . U . . .
O00H O 0.4701(17) 0.3311(11) -0.0793(16) 0.046(6) Uani 1 1 d . U . . .
HA H 0.534021 0.323608 -0.029305 0.069 Uiso 1 1 calc R U . . .
C00I C 0.220(2) 0.4038(14) 0.598(2) 0.029(5) Uani 1 1 d . U . . .
H00I H 0.295843 0.403025 0.652588 0.035 Uiso 1 1 calc R U . . .
C00K C 0.373(2) 0.0619(14) 0.433(3) 0.044(3) Uani 1 1 d . U . . .
H00K H 0.332036 0.033923 0.370414 0.053 Uiso 1 1 calc R U . . .
C00M C 0.475(2) 0.0355(15) 0.506(3) 0.042(6) Uani 1 1 d . U . . .
C00N C 0.328(3) 0.1277(14) 0.449(3) 0.044(3) Uani 1 1 d . U . . .
H00N H 0.257591 0.144003 0.395532 0.053 Uiso 1 1 calc R U . . .
C00Q C 0.348(2) 0.3155(13) 0.363(2) 0.028(5) Uani 1 1 d . U . . .
C00R C 0.082(2) 0.3472(14) 0.462(2) 0.030(5) Uani 1 1 d . U . . .
H00R H 0.058083 0.305522 0.417734 0.036 Uiso 1 1 calc R U . . .
C00S C 0.475(2) 0.1448(14) 0.606(3) 0.044(3) Uani 1 1 d . U . . .
H00S H 0.511155 0.173523 0.669265 0.053 Uiso 1 1 calc R U . . .
C00T C 0.152(2) 0.4660(14) 0.587(2) 0.034(6) Uani 1 1 d . U . . .
H00T H 0.181009 0.506413 0.632968 0.041 Uiso 1 1 calc R U . . .
C00U C 0.041(2) 0.4687(14) 0.510(2) 0.032(5) Uani 1 1 d . U . . .
C00V C 0.524(3) 0.0819(14) 0.593(3) 0.044(3) Uani 1 1 d . U . . .
H00V H 0.596046 0.068188 0.646773 0.053 Uiso 1 1 calc R U . . .
C00W C 0.004(3) 0.4061(14) 0.444(2) 0.037(6) Uani 1 1 d . U . . .
H00W H -0.070953 0.404352 0.389654 0.045 Uiso 1 1 calc R U . . .
C00X C 0.684(3) 0.3193(15) 0.570(2) 0.043(5) Uani 1 1 d . U . . .
HB H 0.636354 0.355064 0.519401 0.065 Uiso 1 1 calc R U . . .
HC H 0.662940 0.271250 0.539258 0.065 Uiso 1 1 calc R U . . .
HD H 0.769049 0.328141 0.580242 0.065 Uiso 1 1 calc R U . . .
C00Y C 0.370(3) 0.3109(16) -0.039(3) 0.050(9) Uani 1 1 d . U . . .
HE H 0.296017 0.313076 -0.100535 0.074 Uiso 1 1 calc R U . . .
HF H 0.363421 0.343883 0.019938 0.074 Uiso 1 1 calc R U . . .
HG H 0.381339 0.261949 -0.009721 0.074 Uiso 1 1 calc R U . . .


_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
I001 C00L 2.107(11) . ?
I002 C00D 2.088(12) . ?
I003 C00P 2.085(12) . ?
Cu04 O005 1.971(17) 4_566 ?
Cu04 O006 2.169(17) . ?
Cu04 O007 1.929(17) . ?
Cu04 N00C 2.02(2) . ?
Cu04 N00E 2.02(2) . ?
O005 C00G 1.32(3) . ?
O006 H00A 0.8697 . ?
O006 H00B 0.8700 . ?
O007 C00Q 1.30(3) . ?
O008 C00Q 1.23(3) . ?
O009 H 0.8401 . ?
O009 C00X 1.47(3) . ?
N00A H00C 0.8895 . ?
N00A H00D 0.8899 . ?
N00A C00F 1.40(2) . ?
O00B C00G 1.20(3) . ?
N00C C00N 1.27(3) . ?
N00C C00S 1.35(3) . ?
N00E C00I 1.28(3) . ?
N00E C00R 1.34(3) . ?
C00F C00P 1.3900 . ?
C00F C00D 1.3900 . ?
C00P C00O 1.3900 . ?
C00O C00L 1.3900 . ?
C00O C00Q 1.54(3) . ?
C00L C00J 1.3900 . ?
C00J C00D 1.3900 . ?
C00J C00G 1.51(3) . ?
O00H HA 0.8400 . ?
O00H C00Y 1.44(3) . ?
C00I H00I 0.9500 . ?
C00I C00T 1.40(3) . ?
C00K H00K 0.9500 . ?
C00K C00M 1.38(4) . ?
C00K C00N 1.37(4) . ?
C00M C00M 1.47(5) 3_656 ?
C00M C00V 1.39(4) . ?
C00N H00N 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00W 1.40(3) . ?
C00S H00S 0.9500 . ?
C00S C00V 1.33(4) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.38(3) . ?
C00U C00U 1.48(5) 3_566 ?
C00U C00W 1.43(4) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X HB 0.9800 . ?
C00X HC 0.9800 . ?
C00X HD 0.9800 . ?
C00Y HE 0.9800 . ?
C00Y HF 0.9800 . ?
C00Y HG 0.9800 . ?

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
O005 Cu04 O006 112.9(7) 4_566 . ?
O005 Cu04 N00C 89.4(8) 4_566 . ?
O005 Cu04 N00E 87.1(8) 4_566 . ?
O007 Cu04 O005 164.8(8) . 4_566 ?
O007 Cu04 O006 82.2(7) . . ?
O007 Cu04 N00C 90.5(8) . . ?
O007 Cu04 N00E 89.9(8) . . ?
N00C Cu04 O006 96.3(8) . . ?
N00E Cu04 O006 95.9(8) . . ?
N00E Cu04 N00C 167.8(9) . . ?
C00G O005 Cu04 119.6(16) . 4_665 ?
Cu04 O006 H00A 123.5 . . ?
Cu04 O006 H00B 123.7 . . ?
H00A O006 H00B 104.5 . . ?
C00Q O007 Cu04 116.7(16) . . ?
C00X O009 H 109.4 . . ?
H00C N00A H00D 108.3 . . ?
C00F N00A H00C 108.9 . . ?
C00F N00A H00D 110.8 . . ?
C00N N00C Cu04 119.5(19) . . ?
C00N N00C C00S 118(2) . . ?
C00S N00C Cu04 122.5(19) . . ?
C00I N00E Cu04 122.4(19) . . ?
C00I N00E C00R 119(2) . . ?
C00R N00E Cu04 118.3(17) . . ?
C00P C00F N00A 118.8(14) . . ?
C00P C00F C00D 120.0 . . ?
C00D C00F N00A 121.1(14) . . ?
C00F C00P I003 120.6(9) . . ?
C00F C00P C00O 120.0 . . ?
C00O C00P I003 119.0(9) . . ?
C00P C00O C00L 120.0 . . ?
C00P C00O C00Q 119.9(14) . . ?
C00L C00O C00Q 120.1(14) . . ?
C00O C00L I001 119.6(8) . . ?
C00O C00L C00J 120.0 . . ?
C00J C00L I001 120.3(9) . . ?
C00L C00J C00G 118.1(14) . . ?
C00D C00J C00L 120.0 . . ?
C00D C00J C00G 120.6(14) . . ?
C00F C00D I002 121.4(8) . . ?
C00J C00D I002 118.6(8) . . ?
C00J C00D C00F 120.0 . . ?
O005 C00G C00J 113(2) . . ?
O00B C00G O005 123(3) . . ?
O00B C00G C00J 124(2) . . ?
C00Y O00H HA 109.5 . . ?
N00E C00I H00I 118.1 . . ?
N00E C00I C00T 124(3) . . ?
C00T C00I H00I 118.1 . . ?
C00M C00K H00K 119.4 . . ?
C00N C00K H00K 119.4 . . ?
C00N C00K C00M 121(3) . . ?
C00K C00M C00M 123(3) . 3_656 ?
C00K C00M C00V 113(3) . . ?
C00V C00M C00M 124(3) . 3_656 ?
N00C C00N C00K 124(3) . . ?
N00C C00N H00N 118.2 . . ?
C00K C00N H00N 118.2 . . ?
O007 C00Q C00O 115(2) . . ?
O008 C00Q O007 125(3) . . ?
O008 C00Q C00O 120(2) . . ?
N00E C00R H00R 118.8 . . ?
N00E C00R C00W 122(2) . . ?
C00W C00R H00R 118.8 . . ?
N00C C00S H00S 119.5 . . ?
C00V C00S N00C 121(3) . . ?
C00V C00S H00S 119.5 . . ?
C00I C00T H00T 120.1 . . ?
C00U C00T C00I 120(3) . . ?
C00U C00T H00T 120.1 . . ?
C00T C00U C00U 125(3) . 3_566 ?
C00T C00U C00W 116(2) . . ?
C00W C00U C00U 118(3) . 3_566 ?
C00M C00V H00V 118.4 . . ?
C00S C00V C00M 123(3) . . ?
C00S C00V H00V 118.4 . . ?
C00R C00W C00U 119(3) . . ?
C00R C00W H00W 120.7 . . ?
C00U C00W H00W 120.7 . . ?
O009 C00X HB 109.5 . . ?
O009 C00X HC 109.5 . . ?
O009 C00X HD 109.5 . . ?
HB C00X HC 109.5 . . ?
HB C00X HD 109.5 . . ?
HC C00X HD 109.5 . . ?
O00H C00Y HE 109.5 . . ?
O00H C00Y HF 109.5 . . ?
O00H C00Y HG 109.5 . . ?
HE C00Y HF 109.5 . . ?
HE C00Y HG 109.5 . . ?
HF C00Y HG 109.5 . . ?

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
I001 C00L C00J C00D 177.8(12) . . . . ?
I001 C00L C00J C00G -15.2(17) . . . . ?
I003 C00P C00O C00L -172.7(12) . . . . ?
I003 C00P C00O C00Q 6.8(17) . . . . ?
Cu04 O005 C00G O00B 5(3) 4_665 . . . ?
Cu04 O005 C00G C00J -177.2(13) 4_665 . . . ?
Cu04 O007 C00Q O008 2(3) . . . . ?
Cu04 O007 C00Q C00O 179.1(13) . . . . ?
Cu04 N00C C00N C00K -176(2) . . . . ?
Cu04 N00C C00S C00V 177(2) . . . . ?
Cu04 N00E C00I C00T 176(2) . . . . ?
Cu04 N00E C00R C00W -177(2) . . . . ?
N00A C00F C00P I003 -11.3(15) . . . . ?
N00A C00F C00P C00O 176.1(17) . . . . ?
N00A C00F C00D I002 0.5(16) . . . . ?
N00A C00F C00D C00J -176.0(17) . . . . ?
N00C C00S C00V C00M -2(5) . . . . ?
N00E C00I C00T C00U 1(4) . . . . ?
N00E C00R C00W C00U 1(4) . . . . ?
C00F C00P C00O C00L 0.0 . . . . ?
C00F C00P C00O C00Q 179.5(19) . . . . ?
C00P C00F C00D I002 176.5(11) . . . . ?
C00P C00F C00D C00J 0.0 . . . . ?
C00P C00O C00L I001 -177.8(12) . . . . ?
C00P C00O C00L C00J 0.0 . . . . ?
C00P C00O C00Q O007 -86(2) . . . . ?
C00P C00O C00Q O008 91(2) . . . . ?
C00O C00L C00J C00D 0.0 . . . . ?
C00O C00L C00J C00G 167.0(19) . . . . ?
C00L C00O C00Q O007 93(2) . . . . ?
C00L C00O C00Q O008 -89(2) . . . . ?
C00L C00J C00D I002 -176.6(11) . . . . ?
C00L C00J C00D C00F 0.0 . . . . ?
C00L C00J C00G O005 95(2) . . . . ?
C00L C00J C00G O00B -87(3) . . . . ?
C00D C00F C00P I003 172.6(12) . . . . ?
C00D C00F C00P C00O 0.0 . . . . ?
C00D C00J C00G O005 -98(2) . . . . ?
C00D C00J C00G O00B 80(3) . . . . ?
C00G C00J C00D I002 16.7(18) . . . . ?
C00G C00J C00D C00F -167(2) . . . . ?
C00I N00E C00R C00W 0(4) . . . . ?
C00I C00T C00U C00U -179(3) . . . 3_566 ?
C00I C00T C00U C00W -1(4) . . . . ?
C00K C00M C00V C00S 1(5) . . . . ?
C00M C00K C00N N00C -1(5) . . . . ?
C00M C00M C00V C00S -177(4) 3_656 . . . ?
C00N N00C C00S C00V 2(5) . . . . ?
C00N C00K C00M C00M 179(4) . . . 3_656 ?
C00N C00K C00M C00V 0(5) . . . . ?
C00Q C00O C00L I001 2.7(18) . . . . ?
C00Q C00O C00L C00J -179.5(19) . . . . ?
C00R N00E C00I C00T 0(4) . . . . ?
C00S N00C C00N C00K 0(5) . . . . ?
C00T C00U C00W C00R 0(4) . . . . ?
C00U C00U C00W C00R 179(3) 3_566 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.750
_oxdiff_exptl_absorpt_empirical_full_min 0.750
_vrf_PLAT342_GR-MOF-26_MeOH      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03222 Ang.  
RESPONSE: the low C-C bond precision is consequence of the data low 
resolution. 
;
_vrf_THETM01_GR-MOF-26_MeOH      
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: despite the use of a highly intense irradiation source, 
the crystals only diffract up to 1 A. 
;
####################################################################### 
# 
# 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_GR-MOF-26_THF
_database_code_depnum_ccdc_archive 'CCDC 2402178'
loop_
_audit_author_name
_audit_author_address
'Pablo Salcedo'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-11-28 downloaded from the CCDC.
;
_audit_creation_date             2024-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            GR-MOF-26_THF
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Cu I3 N3 O5, 3.5(H2 O)'
_chemical_formula_sum            'C18 H19 Cu I3 N3 O8.50'
_chemical_formula_weight         857.60
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.408(3)
_cell_length_b                   18.410(3)
_cell_length_c                   18.809(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.124(15)
_cell_angle_gamma                90
_cell_volume                     4976.3(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4681
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.5930
_cell_measurement_theta_min      1.8820
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.680
_exptl_absorpt_coefficient_mu    4.650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.798
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -102.27  89.73   1.00   90.00  82.89  -0.86  31.50    --   192
  2  ω    -84.55  19.45   1.00   90.00    --   -0.86 -59.25  92.08  104
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0489599000
_diffrn_orient_matrix_UB_12      -0.0033424000
_diffrn_orient_matrix_UB_13      0.0049761000
_diffrn_orient_matrix_UB_21      0.0037818000
_diffrn_orient_matrix_UB_22      0.0381063000
_diffrn_orient_matrix_UB_23      0.0055669000
_diffrn_orient_matrix_UB_31      -0.0032250000
_diffrn_orient_matrix_UB_32      -0.0054349000
_diffrn_orient_matrix_UB_33      0.0370851000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6192
_reflns_number_total             8776
_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       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'PROGRAM:BIS V6.2.14/2020-05-01                                                  '
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.953
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8776
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+83.5605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1360
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
I1 \\sim I2 \\sim I3 \\sim I4 \\sim I5 \\sim I6 \\sim Cu1 \\sim Cu2 \\sim O1
\\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O1W \\sim
O2W \\sim O4W \\sim N1 \\sim N2 \\sim N3 \\sim N4 \\sim N5 \\sim N6 \\sim C1
\\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim
C018 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24
\\sim C25 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) = Uanis(C1)
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O4W(H4WA,H4WB), O3W(H3WA,H3WB), O5W(H5WA,
 H5WB), O6W(H6WA,H6WB), O8W(H8WA,H8WB), O9W(H9WA,H9WB)
3.b Free rotating group:
 O7W(H7WA,H7WB)
3.c Rotating group:
 N5(H5A,H5B), N6(H6A,H6B)
3.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C018(H018), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
 C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35),
  C36(H36)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
I1 I 0.87062(6) 0.49360(4) 0.54150(4) 0.0204(2) Uani 1 1 d . . . . .
I2 I 0.87634(7) 0.48925(5) 0.22118(4) 0.0258(2) Uani 1 1 d . . . . .
I3 I 0.97695(8) 0.21881(5) 0.39422(5) 0.0334(3) Uani 1 1 d . . . . .
I4 I 0.59852(7) 1.00424(5) 0.78747(4) 0.0260(2) Uani 1 1 d . . . . .
I5 I 0.62984(6) 1.00877(4) 0.46962(4) 0.0201(2) Uani 1 1 d . . . . .
I6 I 0.67298(8) 0.72531(5) 0.63198(5) 0.0346(3) Uani 1 1 d . . . . .
Cu1 Cu 0.85237(11) 0.24353(8) 0.62694(7) 0.0141(3) Uani 1 1 d . U . . .
Cu2 Cu 0.66754(11) 0.75992(7) 0.88578(7) 0.0138(3) Uani 1 1 d . U . . .
O1 O 0.8483(6) 0.2943(4) 0.5350(4) 0.0142(17) Uani 1 1 d . U . . .
O2 O 0.9962(6) 0.3251(5) 0.5613(5) 0.023(2) Uani 1 1 d . U . . .
O3 O 0.8515(6) 0.3027(4) 0.2209(4) 0.020(2) Uani 1 1 d . U . . .
O4 O 1.0073(7) 0.3053(5) 0.2344(5) 0.028(2) Uani 1 1 d . U . . .
O5 O 0.5405(7) 0.8103(5) 0.7711(5) 0.025(2) Uani 1 1 d . U . . .
O6 O 0.6929(6) 0.8199(4) 0.8017(4) 0.0147(17) Uani 1 1 d . U . . .
O7 O 0.6232(6) 0.8013(4) 0.4638(4) 0.0174(19) Uani 1 1 d . U . . .
O8 O 0.7657(7) 0.8459(5) 0.4914(5) 0.026(2) Uani 1 1 d . U . . .
O1W O 0.6966(6) 0.2137(4) 0.5980(5) 0.026(2) Uani 1 1 d . . . . .
H1WA H 0.692548 0.167276 0.589273 0.039 Uiso 1 1 d R U . . .
H1WB H 0.677738 0.234276 0.557753 0.039 Uiso 1 1 d R U . . .
O2W O 0.8145(6) 0.7830(5) 0.9376(5) 0.024(2) Uani 1 1 d . . . . .
H2WA H 0.835414 0.775761 0.982187 0.036 Uiso 1 1 d R U . . .
H2WB H 0.862384 0.801291 0.917067 0.036 Uiso 1 1 d R U . . .
O4W O 0.7085(7) 0.2710(6) 0.3122(5) 0.040(3) Uani 1 1 d . . . . .
H4WA H 0.755791 0.285647 0.289728 0.060 Uiso 1 1 d R U . . .
H4WB H 0.723651 0.226767 0.325868 0.060 Uiso 1 1 d R U . . .
N1 N 0.8197(7) 0.3387(5) 0.6726(5) 0.016(2) Uani 1 1 d . U . . .
N2 N 0.6991(8) 0.6707(6) 0.8316(5) 0.021(2) Uani 1 1 d . U . . .
N3 N 0.6096(7) 0.8451(5) 0.9302(5) 0.017(2) Uani 1 1 d . U . . .
N4 N 0.9054(7) 0.1545(5) 0.5823(5) 0.016(2) Uani 1 1 d . U . . .
N5 N 0.8689(9) 0.5507(6) 0.3818(6) 0.025(3) Uani 1 1 d . U . . .
H5A H 0.898500 0.570991 0.347300 0.030 Uiso 1 1 d R U . . .
H5B H 0.808632 0.558759 0.373868 0.030 Uiso 1 1 d R U . . .
N6 N 0.5971(8) 1.0637(5) 0.6268(6) 0.025(3) Uani 1 1 d . U . . .
H6A H 0.593454 1.079078 0.582323 0.030 Uiso 1 1 d R U . . .
H6B H 0.543746 1.072097 0.645539 0.030 Uiso 1 1 d R U . . .
C1 C 0.9230(9) 0.3253(6) 0.5204(6) 0.0142(16) Uani 1 1 d . U . . .
C2 C 0.9179(9) 0.3649(7) 0.4509(6) 0.017(2) Uani 1 1 d . U . . .
C3 C 0.8923(9) 0.4378(7) 0.4451(6) 0.018(2) Uani 1 1 d . U . . .
C4 C 0.8864(9) 0.4774(7) 0.3816(7) 0.020(2) Uani 1 1 d . U . . .
C5 C 0.8949(9) 0.4352(7) 0.3189(6) 0.019(2) Uani 1 1 d . U . . .
C6 C 0.9215(10) 0.3624(7) 0.3213(7) 0.020(2) Uani 1 1 d . U . . .
C7 C 0.9315(9) 0.3281(7) 0.3888(7) 0.020(2) Uani 1 1 d . U . . .
C8 C 0.9292(10) 0.3204(7) 0.2525(7) 0.019(2) Uani 1 1 d . U . . .
C9 C 0.6201(9) 0.8308(6) 0.7619(6) 0.0142(16) Uani 1 1 d . U . . .
C10 C 0.6300(8) 0.8742(6) 0.6927(6) 0.011(2) Uani 1 1 d . U . . .
C11 C 0.6157(9) 0.9476(6) 0.6929(6) 0.014(2) Uani 1 1 d . U . . .
C12 C 0.6144(9) 0.9891(6) 0.6280(6) 0.017(2) Uani 1 1 d . U . . .
C13 C 0.6332(9) 0.9509(6) 0.5670(6) 0.013(2) Uani 1 1 d . U . . .
C14 C 0.6514(9) 0.8761(6) 0.5685(6) 0.014(2) Uani 1 1 d . U . . .
C15 C 0.6485(9) 0.8378(6) 0.6308(6) 0.014(2) Uani 1 1 d . U . . .
C16 C 0.6822(10) 0.8399(6) 0.5026(7) 0.017(2) Uani 1 1 d . U . . .
C17 C 0.8813(10) 0.3769(7) 0.7118(7) 0.023(3) Uani 1 1 d . U . . .
H17 H 0.942613 0.358117 0.719076 0.028 Uiso 1 1 calc R U . . .
C018 C 0.6398(10) 0.6170(7) 0.8208(7) 0.021(3) Uani 1 1 d . U . . .
H018 H 0.578814 0.624095 0.835799 0.025 Uiso 1 1 calc R U . . .
C18 C 0.7350(9) 0.3655(6) 0.6624(6) 0.018(2) Uani 1 1 d . U . . .
H18 H 0.690097 0.339224 0.633290 0.021 Uiso 1 1 calc R U . . .
C19 C 0.8621(9) 0.4432(7) 0.7432(7) 0.021(3) Uani 1 1 d . U . . .
H19 H 0.909289 0.468912 0.770694 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7084(9) 0.4307(6) 0.6925(6) 0.018(2) Uani 1 1 d . U . . .
H20 H 0.646057 0.447274 0.684701 0.021 Uiso 1 1 calc R U . . .
C21 C 0.7724(9) 0.4711(6) 0.7337(6) 0.014(2) Uani 1 1 d . U . . .
C22 C 0.7481(9) 0.5410(6) 0.7663(6) 0.016(2) Uani 1 1 d . U . . .
C23 C 0.8100(10) 0.5980(7) 0.7776(6) 0.019(2) Uani 1 1 d . U . . .
H23 H 0.871737 0.593259 0.763480 0.022 Uiso 1 1 calc R U . . .
C24 C 0.6583(9) 0.5511(7) 0.7896(7) 0.019(2) Uani 1 1 d . U . . .
H24 H 0.612283 0.514206 0.784072 0.023 Uiso 1 1 calc R U . . .
C25 C 0.7836(10) 0.6612(7) 0.8087(7) 0.023(3) Uani 1 1 d . U . . .
H25 H 0.827197 0.699859 0.814260 0.028 Uiso 1 1 calc R U . . .
C27 C 0.6569(10) 0.9028(7) 0.9527(7) 0.027(3) Uani 1 1 d . U . . .
H27 H 0.722524 0.901800 0.950354 0.032 Uiso 1 1 calc R U . . .
C28 C 0.5196(9) 0.8459(7) 0.9354(7) 0.022(3) Uani 1 1 d . U . . .
H28 H 0.483489 0.805186 0.919423 0.026 Uiso 1 1 calc R U . . .
C29 C 0.6177(10) 0.9650(7) 0.9798(8) 0.030(3) Uani 1 1 d . U . . .
H29 H 0.655852 1.005377 0.993675 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4753(9) 0.9060(7) 0.9644(7) 0.020(2) Uani 1 1 d . U . . .
H30 H 0.410108 0.904044 0.968962 0.024 Uiso 1 1 calc R U . . .
C31 C 0.5235(9) 0.9677(6) 0.9864(6) 0.017(2) Uani 1 1 d . U . . .
C32 C 0.9805(9) 0.0328(6) 0.5174(7) 0.017(2) Uani 1 1 d . U . . .
C33 C 1.0356(9) 0.0856(6) 0.5500(6) 0.016(2) Uani 1 1 d . U . . .
H33 H 1.101365 0.080694 0.551384 0.019 Uiso 1 1 calc R U . . .
C34 C 0.8864(10) 0.0430(7) 0.5202(8) 0.027(3) Uani 1 1 d . U . . .
H34 H 0.844677 0.006959 0.500763 0.032 Uiso 1 1 calc R U . . .
C35 C 0.9971(9) 0.1463(7) 0.5812(6) 0.017(2) Uani 1 1 d . U . . .
H35 H 1.037226 0.182520 0.602227 0.020 Uiso 1 1 calc R U . . .
C36 C 0.8511(10) 0.1045(7) 0.5507(8) 0.027(3) Uani 1 1 d . U . . .
H36 H 0.785600 0.110943 0.548970 0.033 Uiso 1 1 calc R U . . .
O3W O 0.6860(7) 0.3286(5) 0.4463(5) 0.035(3) Uani 1 1 d . . . . .
H3WA H 0.709744 0.307693 0.410391 0.052 Uiso 1 1 d R U . . .
H3WB H 0.725374 0.319623 0.482441 0.052 Uiso 1 1 d R U . . .
O5W O 0.8774(15) 0.8242(11) 0.7557(14) 0.172(10) Uani 1 1 d . . . . .
H5WA H 0.821546 0.840036 0.763932 0.259 Uiso 1 1 d R U . . .
H5WB H 0.901616 0.809756 0.797062 0.259 Uiso 1 1 d R U . . .
O6W O 0.876(2) 0.9014(19) 0.612(2) 0.295(19) Uani 1 1 d . . . . .
H6WA H 0.870701 0.865700 0.581656 0.443 Uiso 1 1 d R U . . .
H6WB H 0.877631 0.880360 0.653596 0.443 Uiso 1 1 d R U . . .
O7W O 0.4334(7) 0.7933(6) 0.5219(5) 0.035(3) Uani 1 1 d G . . . .
H7WA H 0.489011 0.808129 0.514019 0.052 Uiso 1 1 d G U . . .
H7WB H 0.420421 0.815546 0.560788 0.052 Uiso 1 1 d G U . . .
O8W O 0.4220(7) 0.6997(5) 0.7963(5) 0.028(2) Uani 1 1 d . . . . .
H8WA H 0.387533 0.697674 0.756412 0.042 Uiso 1 1 d R U . . .
H8WB H 0.384063 0.713494 0.827682 0.042 Uiso 1 1 d R U . . .
O9W O 0.6020(7) 0.3521(6) 0.8465(5) 0.037(3) Uani 1 1 d . . . . .
H9WA H 0.568053 0.348168 0.806954 0.055 Uiso 1 1 d R U . . .
H9WB H 0.641093 0.386278 0.836114 0.055 Uiso 1 1 d R U . . .


_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
I1 C3 2.127(12) . ?
I2 C5 2.090(12) . ?
I3 C7 2.115(13) . ?
I4 C11 2.093(11) . ?
I5 C13 2.117(11) . ?
I6 C15 2.100(11) . ?
Cu1 O1 1.963(8) . ?
Cu1 O3 1.963(8) 4_566 ?
Cu1 O1W 2.336(9) . ?
Cu1 N1 2.022(10) . ?
Cu1 N4 2.017(10) . ?
Cu2 O6 1.984(8) . ?
Cu2 O7 1.992(8) 4_576 ?
Cu2 O2W 2.306(9) . ?
Cu2 N2 2.003(10) . ?
Cu2 N3 1.988(10) . ?
O1 C1 1.266(15) . ?
O2 C1 1.260(15) . ?
O3 C8 1.271(16) . ?
O4 C8 1.231(15) . ?
O5 C9 1.232(15) . ?
O6 C9 1.261(14) . ?
O7 C16 1.292(15) . ?
O8 C16 1.241(15) . ?
O1W H1WA 0.8723 . ?
O1W H1WB 0.8727 . ?
O2W H2WA 0.8804 . ?
O2W H2WB 0.8814 . ?
O4W H4WA 0.8699 . ?
O4W H4WB 0.8766 . ?
N1 C17 1.316(16) . ?
N1 C18 1.317(16) . ?
N2 C018 1.312(16) . ?
N2 C25 1.332(17) . ?
N3 C27 1.315(16) . ?
N3 C28 1.307(16) . ?
N4 C35 1.332(16) . ?
N4 C36 1.321(16) . ?
N5 H5A 0.8842 . ?
N5 H5B 0.8832 . ?
N5 C4 1.372(16) . ?
N6 H6A 0.8820 . ?
N6 H6B 0.8819 . ?
N6 C12 1.395(15) . ?
C1 C2 1.495(17) . ?
C2 C3 1.393(17) . ?
C2 C7 1.377(17) . ?
C3 C4 1.397(17) . ?
C4 C5 1.426(17) . ?
C5 C6 1.393(17) . ?
C6 C7 1.417(17) . ?
C6 C8 1.518(17) . ?
C9 C10 1.543(16) . ?
C10 C11 1.366(16) . ?
C10 C15 1.386(16) . ?
C11 C12 1.439(16) . ?
C12 C13 1.389(16) . ?
C13 C14 1.402(16) . ?
C14 C15 1.371(16) . ?
C14 C16 1.503(17) . ?
C17 H17 0.9500 . ?
C17 C19 1.393(17) . ?
C018 H018 0.9500 . ?
C018 C24 1.382(17) . ?
C18 H18 0.9500 . ?
C18 C20 1.392(16) . ?
C19 H19 0.9500 . ?
C19 C21 1.390(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(17) . ?
C21 C22 1.478(16) . ?
C22 C23 1.384(17) . ?
C22 C24 1.409(18) . ?
C23 H23 0.9500 . ?
C23 C25 1.369(17) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C27 C29 1.390(18) . ?
C28 H28 0.9500 . ?
C28 C30 1.406(17) . ?
C29 H29 0.9500 . ?
C29 C31 1.373(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(17) . ?
C31 C31 1.48(2) 3_677 ?
C32 C32 1.50(2) 3_756 ?
C32 C33 1.371(17) . ?
C32 C34 1.373(18) . ?
C33 H33 0.9500 . ?
C33 C35 1.396(17) . ?
C34 H34 0.9500 . ?
C34 C36 1.383(17) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O3W H3WA 0.8696 . ?
O3W H3WB 0.8694 . ?
O5W H5WA 0.8800 . ?
O5W H5WB 0.8705 . ?
O6W H6WA 0.8702 . ?
O6W H6WB 0.8709 . ?
O7W H7WA 0.8698 . ?
O7W H7WB 0.8709 . ?
O8W H8WA 0.8696 . ?
O8W H8WB 0.8705 . ?
O9W H9WA 0.8632 . ?
O9W H9WB 0.8750 . ?

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 Cu1 O3 176.6(3) . 4_566 ?
O1 Cu1 O1W 86.5(3) . . ?
O1 Cu1 N1 88.2(4) . . ?
O1 Cu1 N4 90.5(4) . . ?
O3 Cu1 O1W 92.3(3) 4_566 . ?
O3 Cu1 N1 88.7(4) 4_566 . ?
O3 Cu1 N4 92.8(4) 4_566 . ?
N1 Cu1 O1W 93.0(4) . . ?
N4 Cu1 O1W 95.7(4) . . ?
N4 Cu1 N1 171.1(4) . . ?
O6 Cu2 O7 171.7(4) . 4_576 ?
O6 Cu2 O2W 91.0(3) . . ?
O6 Cu2 N2 89.4(4) . . ?
O6 Cu2 N3 90.1(4) . . ?
O7 Cu2 O2W 97.2(3) 4_576 . ?
O7 Cu2 N2 90.4(4) 4_576 . ?
N2 Cu2 O2W 97.6(4) . . ?
N3 Cu2 O7 88.3(4) . 4_576 ?
N3 Cu2 O2W 94.5(4) . . ?
N3 Cu2 N2 168.0(5) . . ?
C1 O1 Cu1 115.7(8) . . ?
C8 O3 Cu1 118.0(8) . 4_565 ?
C9 O6 Cu2 111.6(8) . . ?
C16 O7 Cu2 119.7(8) . 4_575 ?
Cu1 O1W H1WA 109.0 . . ?
Cu1 O1W H1WB 109.6 . . ?
H1WA O1W H1WB 104.4 . . ?
Cu2 O2W H2WA 128.0 . . ?
Cu2 O2W H2WB 127.5 . . ?
H2WA O2W H2WB 104.5 . . ?
H4WA O4W H4WB 104.1 . . ?
C17 N1 Cu1 122.2(9) . . ?
C17 N1 C18 117.4(11) . . ?
C18 N1 Cu1 120.3(8) . . ?
C018 N2 Cu2 121.8(9) . . ?
C018 N2 C25 116.9(11) . . ?
C25 N2 Cu2 121.2(9) . . ?
C27 N3 Cu2 123.3(9) . . ?
C28 N3 Cu2 119.4(8) . . ?
C28 N3 C27 117.4(11) . . ?
C35 N4 Cu1 120.3(8) . . ?
C36 N4 Cu1 121.6(9) . . ?
C36 N4 C35 118.0(11) . . ?
H5A N5 H5B 109.0 . . ?
C4 N5 H5A 108.3 . . ?
C4 N5 H5B 110.0 . . ?
H6A N6 H6B 109.1 . . ?
C12 N6 H6A 109.2 . . ?
C12 N6 H6B 109.0 . . ?
O1 C1 C2 114.8(11) . . ?
O2 C1 O1 123.7(11) . . ?
O2 C1 C2 121.5(11) . . ?
C3 C2 C1 122.3(11) . . ?
C7 C2 C1 120.0(11) . . ?
C7 C2 C3 117.5(11) . . ?
C2 C3 I1 116.9(9) . . ?
C2 C3 C4 124.7(11) . . ?
C4 C3 I1 118.2(9) . . ?
N5 C4 C3 120.7(12) . . ?
N5 C4 C5 124.5(11) . . ?
C3 C4 C5 114.7(11) . . ?
C4 C5 I2 117.0(9) . . ?
C6 C5 I2 120.3(9) . . ?
C6 C5 C4 122.6(11) . . ?
C5 C6 C7 117.9(11) . . ?
C5 C6 C8 119.9(11) . . ?
C7 C6 C8 121.8(11) . . ?
C2 C7 I3 119.4(9) . . ?
C2 C7 C6 121.9(12) . . ?
C6 C7 I3 118.6(9) . . ?
O3 C8 C6 114.4(11) . . ?
O4 C8 O3 127.3(12) . . ?
O4 C8 C6 118.3(12) . . ?
O5 C9 O6 127.7(12) . . ?
O5 C9 C10 114.8(11) . . ?
O6 C9 C10 117.4(11) . . ?
C11 C10 C9 119.1(10) . . ?
C11 C10 C15 121.2(11) . . ?
C15 C10 C9 119.6(10) . . ?
C10 C11 I4 121.5(9) . . ?
C10 C11 C12 121.1(11) . . ?
C12 C11 I4 117.4(8) . . ?
N6 C12 C11 121.9(11) . . ?
C13 C12 N6 122.1(11) . . ?
C13 C12 C11 116.1(10) . . ?
C12 C13 I5 117.8(8) . . ?
C12 C13 C14 121.9(11) . . ?
C14 C13 I5 120.3(8) . . ?
C13 C14 C16 119.1(10) . . ?
C15 C14 C13 120.4(11) . . ?
C15 C14 C16 120.3(10) . . ?
C10 C15 I6 120.7(9) . . ?
C14 C15 I6 120.1(9) . . ?
C14 C15 C10 119.2(11) . . ?
O7 C16 C14 119.3(12) . . ?
O8 C16 O7 124.0(12) . . ?
O8 C16 C14 116.6(11) . . ?
N1 C17 H17 118.0 . . ?
N1 C17 C19 124.0(13) . . ?
C19 C17 H17 118.0 . . ?
N2 C018 H018 117.2 . . ?
N2 C018 C24 125.6(13) . . ?
C24 C018 H018 117.2 . . ?
N1 C18 H18 118.5 . . ?
N1 C18 C20 122.9(12) . . ?
C20 C18 H18 118.5 . . ?
C17 C19 H19 120.7 . . ?
C21 C19 C17 118.6(12) . . ?
C21 C19 H19 120.7 . . ?
C18 C20 H20 120.0 . . ?
C21 C20 C18 120.1(12) . . ?
C21 C20 H20 120.0 . . ?
C19 C21 C22 120.8(11) . . ?
C20 C21 C19 116.9(11) . . ?
C20 C21 C22 122.3(11) . . ?
C23 C22 C21 123.7(12) . . ?
C23 C22 C24 116.6(11) . . ?
C24 C22 C21 119.6(11) . . ?
C22 C23 H23 119.5 . . ?
C25 C23 C22 120.9(13) . . ?
C25 C23 H23 119.5 . . ?
C018 C24 C22 117.3(12) . . ?
C018 C24 H24 121.3 . . ?
C22 C24 H24 121.3 . . ?
N2 C25 C23 122.6(13) . . ?
N2 C25 H25 118.7 . . ?
C23 C25 H25 118.7 . . ?
N3 C27 H27 117.7 . . ?
N3 C27 C29 124.7(13) . . ?
C29 C27 H27 117.7 . . ?
N3 C28 H28 119.4 . . ?
N3 C28 C30 121.3(12) . . ?
C30 C28 H28 119.4 . . ?
C27 C29 H29 120.2 . . ?
C31 C29 C27 119.5(13) . . ?
C31 C29 H29 120.2 . . ?
C28 C30 H30 119.0 . . ?
C31 C30 C28 122.1(13) . . ?
C31 C30 H30 119.0 . . ?
C29 C31 C30 115.0(12) . . ?
C29 C31 C31 122.7(14) . 3_677 ?
C30 C31 C31 122.3(15) . 3_677 ?
C33 C32 C32 122.8(14) . 3_756 ?
C33 C32 C34 115.4(11) . . ?
C34 C32 C32 121.8(14) . 3_756 ?
C32 C33 H33 119.3 . . ?
C32 C33 C35 121.3(12) . . ?
C35 C33 H33 119.3 . . ?
C32 C34 H34 119.3 . . ?
C32 C34 C36 121.3(12) . . ?
C36 C34 H34 119.3 . . ?
N4 C35 C33 121.5(12) . . ?
N4 C35 H35 119.3 . . ?
C33 C35 H35 119.3 . . ?
N4 C36 C34 122.3(13) . . ?
N4 C36 H36 118.8 . . ?
C34 C36 H36 118.8 . . ?
H3WA O3W H3WB 104.5 . . ?
H5WA O5W H5WB 104.9 . . ?
H6WA O6W H6WB 104.5 . . ?
H7WA O7W H7WB 104.5 . . ?
H8WA O8W H8WB 104.5 . . ?
H9WA O9W H9WB 101.7 . . ?

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
I1 C3 C4 N5 1.3(17) . . . . ?
I1 C3 C4 C5 -175.6(9) . . . . ?
I2 C5 C6 C7 -178.9(9) . . . . ?
I2 C5 C6 C8 -5.2(18) . . . . ?
I4 C11 C12 N6 -3.5(16) . . . . ?
I4 C11 C12 C13 175.2(9) . . . . ?
I5 C13 C14 C15 -176.4(10) . . . . ?
I5 C13 C14 C16 8.9(16) . . . . ?
Cu1 O1 C1 O2 -0.6(15) . . . . ?
Cu1 O1 C1 C2 -178.7(7) . . . . ?
Cu1 O3 C8 O4 -8.0(17) 4_565 . . . ?
Cu1 O3 C8 C6 174.3(8) 4_565 . . . ?
Cu1 N1 C17 C19 179.0(10) . . . . ?
Cu1 N1 C18 C20 179.9(10) . . . . ?
Cu1 N4 C35 C33 -179.3(9) . . . . ?
Cu1 N4 C36 C34 -179.7(11) . . . . ?
Cu2 O6 C9 O5 1.7(15) . . . . ?
Cu2 O6 C9 C10 -177.6(7) . . . . ?
Cu2 O7 C16 O8 5.5(16) 4_575 . . . ?
Cu2 O7 C16 C14 -170.1(8) 4_575 . . . ?
Cu2 N2 C018 C24 -174.1(10) . . . . ?
Cu2 N2 C25 C23 173.7(9) . . . . ?
Cu2 N3 C27 C29 175.7(11) . . . . ?
Cu2 N3 C28 C30 -178.0(10) . . . . ?
O1 C1 C2 C3 90.1(14) . . . . ?
O1 C1 C2 C7 -84.6(15) . . . . ?
O2 C1 C2 C3 -88.1(16) . . . . ?
O2 C1 C2 C7 97.2(15) . . . . ?
O5 C9 C10 C11 86.9(14) . . . . ?
O5 C9 C10 C15 -90.0(14) . . . . ?
O6 C9 C10 C11 -93.7(14) . . . . ?
O6 C9 C10 C15 89.4(14) . . . . ?
N1 C17 C19 C21 1(2) . . . . ?
N1 C18 C20 C21 2(2) . . . . ?
N2 C018 C24 C22 -1(2) . . . . ?
N3 C27 C29 C31 2(2) . . . . ?
N3 C28 C30 C31 2(2) . . . . ?
N5 C4 C5 I2 -1.5(18) . . . . ?
N5 C4 C5 C6 173.6(13) . . . . ?
N6 C12 C13 I5 -2.3(17) . . . . ?
N6 C12 C13 C14 179.4(12) . . . . ?
C1 C2 C3 I1 4.7(17) . . . . ?
C1 C2 C3 C4 180.0(12) . . . . ?
C1 C2 C7 I3 -8.0(17) . . . . ?
C1 C2 C7 C6 176.0(12) . . . . ?
C2 C3 C4 N5 -173.9(13) . . . . ?
C2 C3 C4 C5 9.2(19) . . . . ?
C3 C2 C7 I3 177.0(9) . . . . ?
C3 C2 C7 C6 1.0(19) . . . . ?
C3 C4 C5 I2 175.3(9) . . . . ?
C3 C4 C5 C6 -9.6(19) . . . . ?
C4 C5 C6 C7 6(2) . . . . ?
C4 C5 C6 C8 179.9(12) . . . . ?
C5 C6 C7 I3 -177.6(10) . . . . ?
C5 C6 C7 C2 -2(2) . . . . ?
C5 C6 C8 O3 -74.9(16) . . . . ?
C5 C6 C8 O4 107.2(15) . . . . ?
C7 C2 C3 I1 179.6(9) . . . . ?
C7 C2 C3 C4 -5(2) . . . . ?
C7 C6 C8 O3 98.6(15) . . . . ?
C7 C6 C8 O4 -79.3(17) . . . . ?
C8 C6 C7 I3 8.8(17) . . . . ?
C8 C6 C7 C2 -175.2(12) . . . . ?
C9 C10 C11 I4 8.3(16) . . . . ?
C9 C10 C11 C12 -173.3(11) . . . . ?
C9 C10 C15 I6 -4.5(16) . . . . ?
C9 C10 C15 C14 176.0(11) . . . . ?
C10 C11 C12 N6 178.0(12) . . . . ?
C10 C11 C12 C13 -3.3(18) . . . . ?
C11 C10 C15 I6 178.7(9) . . . . ?
C11 C10 C15 C14 -0.8(19) . . . . ?
C11 C12 C13 I5 178.9(9) . . . . ?
C11 C12 C13 C14 0.6(18) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C12 C13 C14 C16 -172.9(12) . . . . ?
C13 C14 C15 I6 178.6(9) . . . . ?
C13 C14 C15 C10 -1.8(19) . . . . ?
C13 C14 C16 O7 -103.4(14) . . . . ?
C13 C14 C16 O8 80.8(16) . . . . ?
C15 C10 C11 I4 -174.9(9) . . . . ?
C15 C10 C11 C12 3.5(19) . . . . ?
C15 C14 C16 O7 81.8(16) . . . . ?
C15 C14 C16 O8 -94.0(15) . . . . ?
C16 C14 C15 I6 -6.7(17) . . . . ?
C16 C14 C15 C10 172.9(12) . . . . ?
C17 N1 C18 C20 -1.5(19) . . . . ?
C17 C19 C21 C20 -0.6(18) . . . . ?
C17 C19 C21 C22 179.6(12) . . . . ?
C018 N2 C25 C23 -2.3(19) . . . . ?
C18 N1 C17 C19 0(2) . . . . ?
C18 C20 C21 C19 -0.4(18) . . . . ?
C18 C20 C21 C22 179.4(11) . . . . ?
C19 C21 C22 C23 31.7(18) . . . . ?
C19 C21 C22 C24 -146.4(12) . . . . ?
C20 C21 C22 C23 -148.0(13) . . . . ?
C20 C21 C22 C24 33.8(18) . . . . ?
C21 C22 C23 C25 -179.3(12) . . . . ?
C21 C22 C24 C018 178.9(11) . . . . ?
C22 C23 C25 N2 2(2) . . . . ?
C23 C22 C24 C018 0.6(17) . . . . ?
C24 C22 C23 C25 -1.1(18) . . . . ?
C25 N2 C018 C24 2(2) . . . . ?
C27 N3 C28 C30 -0.3(19) . . . . ?
C27 C29 C31 C30 0(2) . . . . ?
C27 C29 C31 C31 -179.1(15) . . . 3_677 ?
C28 N3 C27 C29 -2(2) . . . . ?
C28 C30 C31 C29 -1.9(19) . . . . ?
C28 C30 C31 C31 177.0(14) . . . 3_677 ?
C32 C32 C33 C35 179.4(14) 3_756 . . . ?
C32 C32 C34 C36 -178.4(16) 3_756 . . . ?
C32 C33 C35 N4 1.8(19) . . . . ?
C32 C34 C36 N4 -4(2) . . . . ?
C33 C32 C34 C36 3(2) . . . . ?
C34 C32 C33 C35 -2.3(19) . . . . ?
C35 N4 C36 C34 3(2) . . . . ?
C36 N4 C35 C33 -2.1(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
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Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.264
_oxdiff_exptl_absorpt_empirical_full_min 0.758
_vrf_PLAT420_GR-MOF-26_THF       
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PROBLEM: D-H Bond Without Acceptor  O2W      --H2WA     .     Please Check 
RESPONSE: No acceptor atom was found
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