# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ONP-3
_database_code_depnum_ccdc_archive 'CCDC 2157115'
loop_
_audit_author_name
_audit_author_address
'Dong panpan'
;Zhengzhou University
China
;
_audit_update_record             
;
2023-01-09 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H16 N4 O4'
_chemical_formula_sum            'C28 H16 N4 O4'
_chemical_formula_weight         472.45
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.6216(3)
_cell_length_b                   11.7920(5)
_cell_length_c                   13.0678(4)
_cell_angle_alpha                77.628(3)
_cell_angle_beta                 88.737(3)
_cell_angle_gamma                71.633(4)
_cell_volume                     1087.43(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5222
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.7910
_cell_measurement_theta_min      3.4660
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10319
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.109
_diffrn_reflns_theta_min         3.467
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  29.00   0.50    0.50    --    0.00 -57.00 -30.00   58
  2  ω    -89.00 -11.00   0.50    0.50    --    0.00 -57.00 -30.00  156
  3  ω     40.00  66.00   0.50    0.50    --    0.00  57.00   0.00   52
  4  ω    -19.00   7.00   0.50    0.50    --    0.00  38.00-150.00   52
  5  ω     36.00  88.00   0.50    0.50    --    0.00  38.00-150.00  104
  6  ω    -25.00   0.00   0.50    0.50    --    0.00  57.00   0.00   50
  7  ω     69.00 120.00   0.50    4.50    --   97.60  45.00   0.00  102
  8  ω      8.00 134.00   0.50    4.50    --   97.60 -82.00 -90.00  252
  9  ω     85.00 183.00   0.50    4.50    --   97.60  45.00 -90.00  196
 10  ω     88.00 127.00   0.50    4.50    --   97.60 -61.00 -90.00   78
 11  ω     12.00  90.00   0.50    4.50    --   97.60 -61.00  60.00  156
 12  ω     94.00 124.00   0.50    4.50    --   97.60 -61.00  60.00   60
 13  ω     82.00 123.00   0.50    4.50    --   97.60 -82.00 120.00   82
 14  ω     73.00 123.00   0.50    4.50    --   97.60 -82.00-180.00  100
 15  ω      9.00  68.00   0.50    4.50    --   97.60 -82.00-180.00  118
 16  ω     80.00 105.00   0.50    4.50    --   97.60 -61.00 120.00   50
 17  ω    114.00 182.00   0.50    4.50    --   97.60  30.00  30.00  136
 18  ω      8.00  53.00   0.50    4.50    --   97.60 -61.00 120.00   90
 19  ω    124.00 187.00   0.50    4.50    --   97.60  45.00   0.00  126
 20  ω     11.00 133.00   0.50    4.50    --   97.60 -82.00  60.00  244
 21  ω    104.00 147.00   0.50    4.50    --   97.60  82.00-120.00   86
 22  ω     48.00 135.00   0.50    4.50    --   97.60 -82.00-150.00  174
 23  ω     68.00  93.00   0.50    4.50    --   97.60 -82.00  30.00   50
 24  ω     76.00 181.00   0.50    4.50    --   97.60  45.00 -30.00  210
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3299
_reflns_number_total             4192
_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 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0047(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.075
_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)+(0.1070P)²+0.1921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.77202(19) 0.18583(15) 0.46140(12) 0.0462(4) Uani 1 1 d . . . . .
O2 O 0.5209(2) 0.08236(14) 0.40221(12) 0.0479(4) Uani 1 1 d . . . . .
O3 O 0.2875(2) 0.31953(14) 0.07368(12) 0.0449(4) Uani 1 1 d . . . . .
O4 O 0.63187(19) 0.34400(14) 0.10620(11) 0.0423(4) Uani 1 1 d . . . . .
N1 N 0.7021(2) 0.27516(16) 0.28554(13) 0.0371(4) Uani 1 1 d . . . . .
N2 N 1.0259(2) 0.10801(18) 0.23882(15) 0.0461(5) Uani 1 1 d . . . . .
N3 N 0.3903(2) 0.20508(16) 0.24044(13) 0.0368(4) Uani 1 1 d . . . . .
N4 N 0.5107(3) -0.00289(18) 0.15693(15) 0.0455(5) Uani 1 1 d . . . . .
C1 C -0.0151(3) 0.4319(2) 0.63445(18) 0.0492(6) Uani 1 1 d . . . . .
H1 H -0.138062 0.456200 0.656998 0.059 Uiso 1 1 calc R . . . .
C2 C 0.0377(3) 0.3436(2) 0.57776(18) 0.0465(5) Uani 1 1 d . . . . .
H2 H -0.048803 0.306256 0.561425 0.056 Uiso 1 1 calc R . . . .
C3 C 0.2195(3) 0.3067(2) 0.54290(16) 0.0386(5) Uani 1 1 d . . . . .
C4 C 0.3497(3) 0.3601(2) 0.57072(16) 0.0376(5) Uani 1 1 d . . . . .
C5 C 0.2887(3) 0.4525(2) 0.62984(17) 0.0424(5) Uani 1 1 d . . . . .
H5 H 0.373079 0.490085 0.648518 0.051 Uiso 1 1 calc R . . . .
C6 C 0.1115(3) 0.4876(2) 0.65990(17) 0.0476(5) Uani 1 1 d . . . . .
H6 H 0.072641 0.550337 0.698417 0.057 Uiso 1 1 calc R . . . .
C7 C 0.2784(3) 0.2164(2) 0.48184(17) 0.0415(5) Uani 1 1 d . . . . .
H7 H 0.192896 0.180374 0.461879 0.050 Uiso 1 1 calc R . . . .
C8 C 0.4549(3) 0.1812(2) 0.45179(16) 0.0403(5) Uani 1 1 d . . . . .
C9 C 0.5852(3) 0.2320(2) 0.48181(16) 0.0395(5) Uani 1 1 d . . . . .
C10 C 0.5330(3) 0.3199(2) 0.53920(16) 0.0398(5) Uani 1 1 d . . . . .
H10 H 0.621085 0.354488 0.558217 0.048 Uiso 1 1 calc R . . . .
C11 C 0.8146(3) 0.19021(19) 0.35908(16) 0.0375(5) Uani 1 1 d . . . . .
C12 C 0.9758(3) 0.1055(2) 0.33749(17) 0.0413(5) Uani 1 1 d . . . . .
H12 H 1.051029 0.045365 0.393209 0.050 Uiso 1 1 calc R . . . .
C13 C 0.9114(3) 0.1894(2) 0.16322(17) 0.0420(5) Uani 1 1 d . . . . .
H13 H 0.940776 0.192030 0.091903 0.050 Uiso 1 1 calc R . . . .
C14 C 0.7479(3) 0.27101(19) 0.18826(16) 0.0362(5) Uani 1 1 d . . . . .
C15 C 0.4761(3) 0.09594(19) 0.29831(16) 0.0379(5) Uani 1 1 d . . . . .
C16 C 0.5350(3) -0.0091(2) 0.25857(18) 0.0445(5) Uani 1 1 d . . . . .
H16 H 0.593212 -0.086001 0.304300 0.053 Uiso 1 1 calc R . . . .
C17 C 0.4296(3) 0.1066(2) 0.09622(17) 0.0433(5) Uani 1 1 d . . . . .
H17 H 0.411771 0.114788 0.022945 0.052 Uiso 1 1 calc R . . . .
C18 C 0.3708(3) 0.20896(19) 0.13922(16) 0.0378(5) Uani 1 1 d . . . . .
C19 C 0.4733(3) 0.43690(19) 0.12171(15) 0.0361(5) Uani 1 1 d . . . . .
C20 C 0.2990(3) 0.42397(19) 0.10333(15) 0.0359(4) Uani 1 1 d . . . . .
C21 C 0.1412(3) 0.5185(2) 0.10345(16) 0.0393(5) Uani 1 1 d . . . . .
H21 H 0.024819 0.508743 0.091655 0.047 Uiso 1 1 calc R . . . .
C22 C 0.1483(3) 0.6314(2) 0.12097(16) 0.0387(5) Uani 1 1 d . . . . .
C23 C -0.0131(3) 0.7329(2) 0.11910(18) 0.0467(5) Uani 1 1 d . . . . .
H23 H -0.131324 0.725577 0.107457 0.056 Uiso 1 1 calc R . . . .
C24 C 0.0002(3) 0.8415(2) 0.1340(2) 0.0558(6) Uani 1 1 d . . . . .
H24 H -0.108516 0.909424 0.131990 0.067 Uiso 1 1 calc R . . . .
C25 C 0.1740(4) 0.8525(2) 0.1522(2) 0.0617(7) Uani 1 1 d . . . . .
H25 H 0.181706 0.928306 0.162110 0.074 Uiso 1 1 calc R . . . .
C26 C 0.3316(3) 0.7567(2) 0.1558(2) 0.0513(6) Uani 1 1 d . . . . .
H26 H 0.447964 0.765924 0.168728 0.062 Uiso 1 1 calc R . . . .
C27 C 0.3232(3) 0.6436(2) 0.14043(16) 0.0392(5) Uani 1 1 d . . . . .
C28 C 0.4855(3) 0.5435(2) 0.13991(16) 0.0373(5) Uani 1 1 d . . . . .
H28 H 0.603330 0.550838 0.152334 0.045 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.397(2) . ?
O1 C11 1.363(2) . ?
O2 C8 1.404(2) . ?
O2 C15 1.371(2) . ?
O3 C18 1.364(3) . ?
O3 C20 1.396(2) . ?
O4 C14 1.356(3) . ?
O4 C19 1.397(2) . ?
N1 C11 1.321(3) . ?
N1 C14 1.318(3) . ?
N2 C12 1.333(3) . ?
N2 C13 1.327(3) . ?
N3 C15 1.315(3) . ?
N3 C18 1.324(3) . ?
N4 C16 1.328(3) . ?
N4 C17 1.326(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.360(3) . ?
C1 C6 1.407(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(3) . ?
C3 C4 1.422(3) . ?
C3 C7 1.421(3) . ?
C4 C5 1.423(3) . ?
C4 C10 1.410(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.358(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.353(3) . ?
C8 C9 1.412(3) . ?
C9 C10 1.362(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.395(3) . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C19 C20 1.415(3) . ?
C19 C28 1.359(3) . ?
C20 C21 1.358(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.416(3) . ?
C22 C23 1.416(3) . ?
C22 C27 1.419(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.358(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.411(3) . ?
C27 C28 1.417(3) . ?
C28 H28 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
C11 O1 C9 117.09(15) . . ?
C15 O2 C8 120.57(17) . . ?
C18 O3 C20 117.64(14) . . ?
C14 O4 C19 120.85(15) . . ?
C14 N1 C11 115.56(17) . . ?
C13 N2 C12 117.66(18) . . ?
C15 N3 C18 115.01(17) . . ?
C17 N4 C16 117.53(18) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C6 120.4(2) . . ?
C6 C1 H1 119.8 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.73(19) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 119.22(19) . . ?
C2 C3 C7 122.29(18) . . ?
C7 C3 C4 118.49(18) . . ?
C3 C4 C5 118.21(18) . . ?
C10 C4 C3 119.16(18) . . ?
C10 C4 C5 122.63(17) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.87(19) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 H6 119.7 . . ?
C3 C7 H7 119.6 . . ?
C8 C7 C3 120.73(17) . . ?
C8 C7 H7 119.6 . . ?
O2 C8 C9 117.44(18) . . ?
C7 C8 O2 121.32(18) . . ?
C7 C8 C9 120.71(19) . . ?
O1 C9 C8 120.75(18) . . ?
C10 C9 O1 118.89(17) . . ?
C10 C9 C8 120.12(18) . . ?
C4 C10 H10 119.6 . . ?
C9 C10 C4 120.76(17) . . ?
C9 C10 H10 119.6 . . ?
O1 C11 C12 118.02(19) . . ?
N1 C11 O1 118.82(17) . . ?
N1 C11 C12 123.16(19) . . ?
N2 C12 C11 120.3(2) . . ?
N2 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N2 C13 H13 119.9 . . ?
N2 C13 C14 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
O4 C14 C13 116.20(18) . . ?
N1 C14 O4 120.76(17) . . ?
N1 C14 C13 122.98(19) . . ?
O2 C15 C16 116.33(19) . . ?
N3 C15 O2 120.30(17) . . ?
N3 C15 C16 123.27(19) . . ?
N4 C16 C15 120.4(2) . . ?
N4 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N4 C17 H17 119.9 . . ?
N4 C17 C18 120.21(19) . . ?
C18 C17 H17 119.9 . . ?
O3 C18 C17 118.06(18) . . ?
N3 C18 O3 118.45(17) . . ?
N3 C18 C17 123.49(19) . . ?
O4 C19 C20 117.95(17) . . ?
C28 C19 O4 120.75(17) . . ?
C28 C19 C20 120.71(18) . . ?
O3 C20 C19 120.56(17) . . ?
C21 C20 O3 118.86(17) . . ?
C21 C20 C19 120.21(18) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.77(18) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 122.27(19) . . ?
C21 C22 C27 118.85(18) . . ?
C23 C22 C27 118.88(19) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 119.17(19) . . ?
C26 C27 C28 121.63(19) . . ?
C28 C27 C22 119.16(18) . . ?
C19 C28 C27 120.30(18) . . ?
C19 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?

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
O1 C9 C10 C4 -173.50(19) . . . . ?
O1 C11 C12 N2 -178.30(17) . . . . ?
O2 C8 C9 O1 0.7(3) . . . . ?
O2 C8 C9 C10 -173.58(19) . . . . ?
O2 C15 C16 N4 -174.65(19) . . . . ?
O3 C20 C21 C22 -172.56(18) . . . . ?
O4 C19 C20 O3 1.9(3) . . . . ?
O4 C19 C20 C21 -171.12(19) . . . . ?
O4 C19 C28 C27 170.84(18) . . . . ?
N1 C11 C12 N2 1.0(3) . . . . ?
N2 C13 C14 O4 -174.70(18) . . . . ?
N2 C13 C14 N1 2.5(3) . . . . ?
N3 C15 C16 N4 1.8(3) . . . . ?
N4 C17 C18 O3 -179.77(18) . . . . ?
N4 C17 C18 N3 -0.2(3) . . . . ?
C1 C2 C3 C4 2.1(3) . . . . ?
C1 C2 C3 C7 -178.8(2) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C2 C3 C4 C10 177.6(2) . . . . ?
C2 C3 C7 C8 -178.5(2) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C3 C4 C10 C9 0.7(3) . . . . ?
C3 C7 C8 O2 172.42(19) . . . . ?
C3 C7 C8 C9 1.0(3) . . . . ?
C4 C3 C7 C8 0.7(3) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C5 C4 C10 C9 -179.4(2) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C7 C3 C4 C5 178.57(19) . . . . ?
C7 C3 C4 C10 -1.5(3) . . . . ?
C7 C8 C9 O1 172.50(19) . . . . ?
C7 C8 C9 C10 -1.8(3) . . . . ?
C8 O2 C15 N3 8.5(3) . . . . ?
C8 O2 C15 C16 -174.90(18) . . . . ?
C8 C9 C10 C4 0.9(3) . . . . ?
C9 O1 C11 N1 26.5(3) . . . . ?
C9 O1 C11 C12 -154.22(19) . . . . ?
C10 C4 C5 C6 -179.1(2) . . . . ?
C11 O1 C9 C8 60.0(3) . . . . ?
C11 O1 C9 C10 -125.6(2) . . . . ?
C11 N1 C14 O4 172.11(17) . . . . ?
C11 N1 C14 C13 -5.0(3) . . . . ?
C12 N2 C13 C14 2.0(3) . . . . ?
C13 N2 C12 C11 -3.6(3) . . . . ?
C14 O4 C19 C20 -112.2(2) . . . . ?
C14 O4 C19 C28 76.6(3) . . . . ?
C14 N1 C11 O1 -177.43(16) . . . . ?
C14 N1 C11 C12 3.3(3) . . . . ?
C15 O2 C8 C7 77.3(3) . . . . ?
C15 O2 C8 C9 -111.0(2) . . . . ?
C15 N3 C18 O3 -178.29(16) . . . . ?
C15 N3 C18 C17 2.1(3) . . . . ?
C16 N4 C17 C18 -1.1(3) . . . . ?
C17 N4 C16 C15 0.3(3) . . . . ?
C18 O3 C20 C19 58.0(3) . . . . ?
C18 O3 C20 C21 -128.9(2) . . . . ?
C18 N3 C15 O2 173.43(17) . . . . ?
C18 N3 C15 C16 -2.9(3) . . . . ?
C19 O4 C14 N1 8.9(3) . . . . ?
C19 O4 C14 C13 -173.80(18) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 O3 C18 N3 27.0(3) . . . . ?
C20 O3 C18 C17 -153.38(19) . . . . ?
C20 C19 C28 C27 -0.2(3) . . . . ?
C20 C21 C22 C23 178.4(2) . . . . ?
C20 C21 C22 C27 -1.2(3) . . . . ?
C21 C22 C23 C24 -178.4(2) . . . . ?
C21 C22 C27 C26 178.7(2) . . . . ?
C21 C22 C27 C28 1.1(3) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C22 C27 C28 C19 -0.5(3) . . . . ?
C23 C22 C27 C26 -0.9(3) . . . . ?
C23 C22 C27 C28 -178.5(2) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C25 C26 C27 C22 0.1(4) . . . . ?
C25 C26 C27 C28 177.6(2) . . . . ?
C26 C27 C28 C19 -178.0(2) . . . . ?
C27 C22 C23 C24 1.2(3) . . . . ?
C28 C19 C20 O3 173.14(18) . . . . ?
C28 C19 C20 C21 0.1(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
- Detector area scaling
;
####################################################################### 
# 
# 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_MOF-3
_database_code_depnum_ccdc_archive 'CCDC 2211417'
loop_
_audit_author_name
_audit_author_address
'Dong panpan'
;Zhengzhou University
China
;
_audit_update_record             
;
2023-01-09 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2022-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H32 Cu2 I2 N8 O8, C2 H4 Cl4, C4 H6 N2'
_chemical_formula_sum            'C62 H42 Cl4 Cu2 I2 N10 O8'
_chemical_formula_weight         1577.73
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     ' '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   27.2643(2)
_cell_length_b                   9.67980(10)
_cell_length_c                   11.31850(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.5060(10)
_cell_angle_gamma                90
_cell_volume                     2986.98(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6481
_cell_measurement_temperature    200
_cell_measurement_theta_max      73.3490
_cell_measurement_theta_min      3.2410
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.401
_exptl_absorpt_coefficient_mu    11.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7750
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.495
_diffrn_reflns_theta_min         3.242
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00  80.00   0.50    0.50    --    0.00  57.00 -90.00   52
  2  ω    -29.00  88.00   0.50    0.50    --    0.00  57.00  60.00  234
  3  ω    -23.00  34.00   0.50    0.50    --    0.00  57.00-180.00  114
  4  ω     20.00  73.00   0.50    0.50    --   98.80 -15.00 150.00  106
  5  ω     72.00 160.00   0.50    0.50    --   98.80  61.00-120.00  176
  6  ω     79.00 156.00   0.50    0.50    --   98.80 -15.00 150.00  154
  7  ω     85.00 154.00   0.50    0.50    --   98.80  45.00   0.00  138
  8  ω     31.00 133.00   0.50    0.50    --   98.80 -82.00  90.00  204
  9  ω     59.00 132.00   0.50    0.50    --   98.80 -77.00 -90.00  146
 10  ω     10.00 121.00   0.50    0.50    --   98.80 -61.00  90.00  222
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0194750000
_diffrn_orient_matrix_UB_12      0.1386133000
_diffrn_orient_matrix_UB_13      -0.0471795000
_diffrn_orient_matrix_UB_21      0.0080069000
_diffrn_orient_matrix_UB_22      -0.0661970000
_diffrn_orient_matrix_UB_23      -0.1220824000
_diffrn_orient_matrix_UB_31      -0.0524479000
_diffrn_orient_matrix_UB_32      0.0414123000
_diffrn_orient_matrix_UB_33      -0.0374775000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3065
_reflns_number_total             3124
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.080
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.00103(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3124
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.066
_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)+(0.0994P)²+11.5516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C23_$2 = Cl2_$2-C23_$2
 1.8 with sigma of 0.02
 C15-C16 = C15-C14 = C13-C14 = C13-C12
 1.39 with sigma of 0.01
 C12_$1-C16
 1.39 with sigma of 0.01
 C17-C16 = C18-C17 = C19-C18 = C20-C19
 1.39 with sigma of 0.01
 C17_$1-C16_$1
 1.39 with sigma of 0.01
 N1A-C1A
 1.15 with sigma of 0.02
 C2A-C1A
 1.53 with sigma of 0.01
 N1-C8 \\sim N1-C9 \\sim C10-C8 \\sim C11-C9 \\sim N2-C10 \\sim N2-C11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C9)=Sof(H9)=Sof(C11)=1-FVAR(1)
 Sof(C8)=Sof(H8)=Sof(C10)=FVAR(1)
 Fixed Sof: O2(0.5) O3(0.5) C12(0.5) H12(0.5) C13(0.5) C14(0.5) C15(0.5)
 H15(0.5) C17(0.5) H17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C20(0.5)
 H20(0.5) Cl2(0.5) C23(0.5) H23A(0.5) H23B(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5)
5.a Riding coordinates:
 C12(H12), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C2A(H2AA,H2AB,H2AC)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
;
_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 0.43718(2) 0.000000 -0.13578(3) 0.0292(2) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 0.14199(9) 0.000000 0.0263(2) Uani 1 2 d S T P . .
O1 O 0.33307(12) 0.3566(5) 0.1466(3) 0.0432(9) Uani 1 1 d . U . . .
O2 O 0.4572(3) 0.3184(11) 0.4280(6) 0.0406(18) Uani 0.5 1 d . U . A 1
O3 O 0.4624(3) 0.3979(12) 0.4055(7) 0.0435(19) Uani 0.5 1 d . U . B 2
N1 N 0.45701(13) 0.2469(4) 0.1176(3) 0.0285(7) Uani 1 1 d D . . . .
N2 N 0.39432(13) 0.3524(5) 0.2885(3) 0.0329(8) Uani 1 1 d D . . . .
C1 C 0.41043(15) 0.2755(5) 0.0923(3) 0.0291(8) Uani 1 1 d . . . . .
H1 H 0.397992 0.259039 0.014871 0.035 Uiso 1 1 calc R . . . .
C2 C 0.37986(15) 0.3291(4) 0.1780(3) 0.0257(8) Uani 1 1 d . . . . .
C3 C 0.30298(15) 0.4266(5) 0.2266(3) 0.0295(9) Uani 1 1 d . . . . .
C4 C 0.27128(16) 0.3555(5) 0.2945(4) 0.0297(9) Uani 1 1 d . . . . .
H4 H 0.271433 0.257319 0.293413 0.036 Uiso 1 1 calc R . . . .
C5 C 0.23780(14) 0.4271(4) 0.3675(3) 0.0261(8) Uani 1 1 d . . . . .
C6 C 0.20451(18) 0.3557(5) 0.4423(4) 0.0373(10) Uani 1 1 d . . . . .
H6 H 0.204111 0.257610 0.443049 0.045 Uiso 1 1 calc R . . . .
C7 C 0.17348(18) 0.4269(6) 0.5123(4) 0.0451(12) Uani 1 1 d . . . . .
H7 H 0.151478 0.378280 0.561909 0.054 Uiso 1 1 calc R . . . .
C8 C 0.4722(6) 0.253(3) 0.2323(9) 0.028(4) Uani 0.52(6) 1 d D U . A 1
H8 H 0.504045 0.222975 0.255573 0.034 Uiso 0.52(6) 1 calc R . . A 1
C9 C 0.4741(5) 0.300(3) 0.2210(13) 0.025(4) Uani 0.48(6) 1 d D U . B 2
H9 H 0.508394 0.299100 0.236558 0.030 Uiso 0.48(6) 1 calc R . . A 2
C10 C 0.4396(5) 0.304(3) 0.3129(12) 0.029(4) Uani 0.52(6) 1 d D U . A 1
C11 C 0.4431(4) 0.354(3) 0.3035(14) 0.023(4) Uani 0.48(6) 1 d D U . B 2
C12 C 0.4098(8) 0.6261(13) 0.5780(14) 0.032(4) Uani 0.5 1 d D U . . .
H12 H 0.412143 0.721382 0.569444 0.038 Uiso 0.5 1 d R . . C -1
C13 C 0.4323(5) 0.5429(8) 0.4934(11) 0.023(3) Uani 0.5 1 d D U . A .
C14 C 0.4306(4) 0.4009(9) 0.5038(10) 0.021(2) Uani 0.5 1 d D U . . .
C15 C 0.4062(8) 0.3372(13) 0.5949(14) 0.029(3) Uani 0.5 1 d D . . A .
H15 H 0.405281 0.241635 0.603237 0.034 Uiso 0.5 1 d R . . D -1
C16 C 0.38333(15) 0.4265(5) 0.6749(3) 0.0305(9) Uani 1 1 d D . . . .
C17 C 0.3568(9) 0.3753(14) 0.7711(15) 0.038(4) Uani 0.5 1 d D U . A .
H17 H 0.354239 0.279856 0.778563 0.046 Uiso 0.5 1 d R . . E -1
C18 C 0.3333(6) 0.4557(11) 0.8526(14) 0.037(4) Uani 0.5 1 d D U . . .
H18 H 0.317862 0.413681 0.916077 0.045 Uiso 0.5 1 d R . . A -1
C19 C 0.3329(6) 0.5976(11) 0.8442(13) 0.037(3) Uani 0.5 1 d D U . A .
H19 H 0.314357 0.648550 0.897307 0.044 Uiso 0.5 1 d R . . F -1
C20 C 0.3588(9) 0.6609(16) 0.7574(15) 0.038(4) Uani 0.5 1 d D U . . .
H20 H 0.360895 0.756720 0.753371 0.045 Uiso 0.5 1 d R . . A -1
Cl1 Cl 0.3214(2) 0.0002(10) 0.1969(4) 0.1236(17) Uani 0.5 1 d DS TU P G -1
Cl2 Cl 0.2865(2) -0.0850(8) -0.0310(5) 0.124(2) Uani 0.5 1 d D U . G -1
C23 C 0.3155(6) 0.0373(16) 0.0551(12) 0.088(6) Uani 0.5 1 d D U . G -1
H23A H 0.348660 0.053150 0.022716 0.105 Uiso 0.5 1 calc R . . G -1
H23B H 0.297136 0.125079 0.047765 0.105 Uiso 0.5 1 calc R . . G -1
N1A N 0.4364(4) 0.000000 0.3349(12) 0.104(4) Uani 1 2 d DS TU P H 1
C1A C 0.4545(6) 0.000000 0.4337(12) 0.096(4) Uani 1 2 d DS TU P H 1
C2A C 0.4746(7) 0.000000 0.5602(11) 0.121(6) Uani 1 2 d DS TU P . .
H2AA H 0.457508 -0.073350 0.603037 0.181 Uiso 0.5 1 d R . . H -1
H2AB H 0.467018 0.089570 0.596057 0.181 Uiso 0.5 1 d R . . H -1
H2AC H 0.510078 -0.016220 0.564497 0.181 Uiso 0.5 1 d R . . H -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 Cu1 2.6716(5) . ?
I1 Cu1 2.6716(5) 5_655 ?
Cu1 Cu1 2.7489(18) 5_655 ?
Cu1 N1 2.050(3) 2_655 ?
Cu1 N1 2.051(3) . ?
O1 C2 1.348(5) . ?
O1 C3 1.401(5) . ?
O2 C10 1.392(15) . ?
O2 C14 1.381(15) . ?
O3 C11 1.335(15) . ?
O3 C13 1.416(15) 6_565 ?
N1 C1 1.328(5) . ?
N1 C8 1.361(10) . ?
N1 C9 1.356(10) . ?
N2 C2 1.327(5) . ?
N2 C10 1.345(10) . ?
N2 C11 1.340(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(6) . ?
C3 C3 1.420(10) 6_565 ?
C3 C4 1.351(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(6) . ?
C5 C5 1.412(9) 6_565 ?
C5 C6 1.426(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.353(8) . ?
C7 C7 1.415(12) 6_565 ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C10 1.373(11) . ?
C9 H9 0.9500 . ?
C9 C11 1.370(11) . ?
C12 H12 0.9299 . ?
C12 C13 1.397(9) . ?
C12 C13 1.995(14) 6_565 ?
C12 C14 1.051(16) 6_565 ?
C12 C15 0.416(19) 6_565 ?
C12 C16 1.413(9) 6_565 ?
C13 C14 1.380(9) . ?
C14 C15 1.379(9) . ?
C15 H15 0.9299 . ?
C15 C16 1.402(8) . ?
C16 C16 1.423(9) 6_565 ?
C16 C17 1.402(7) . ?
C16 C20 1.430(15) 6_565 ?
C17 H17 0.9302 . ?
C17 C18 1.371(9) . ?
C17 C18 1.988(17) 6_565 ?
C17 C19 1.091(19) 6_565 ?
C17 C20 0.39(2) 6_565 ?
C18 H18 0.9299 . ?
C18 C19 0.525(18) 6_565 ?
C18 C19 1.377(9) . ?
C18 C20 1.71(2) 6_565 ?
C19 H19 0.9303 . ?
C19 C20 1.362(9) . ?
C20 H20 0.9299 . ?
Cl1 C23 1.651(14) . ?
Cl2 C23 1.721(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N1A C1A 1.218(14) . ?
C1A C2A 1.93(3) 5_656 ?
C1A C2A 1.529(9) . ?
C1A C2A 1.93(3) 2_656 ?
C2A H2AA 0.9799 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9802 . ?

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
Cu1 I1 Cu1 61.92(3) . 5_655 ?
I1 Cu1 I1 118.08(3) . 5_655 ?
I1 Cu1 Cu1 59.038(17) . 5_655 ?
I1 Cu1 Cu1 59.038(17) 5_655 5_655 ?
N1 Cu1 I1 104.41(10) 2_655 . ?
N1 Cu1 I1 105.13(10) . . ?
N1 Cu1 I1 105.13(10) 2_655 5_655 ?
N1 Cu1 I1 104.40(10) . 5_655 ?
N1 Cu1 Cu1 119.70(11) . 5_655 ?
N1 Cu1 Cu1 119.70(11) 2_655 5_655 ?
N1 Cu1 N1 120.6(2) 2_655 . ?
C2 O1 C3 118.9(3) . . ?
C14 O2 C10 117.3(9) . . ?
C1 N1 Cu1 120.9(3) . . ?
C1 N1 C8 118.7(6) . . ?
C1 N1 C9 115.4(7) . . ?
C8 N1 Cu1 118.0(7) . . ?
C9 N1 Cu1 123.6(7) . . ?
C2 N2 C10 113.5(7) . . ?
C2 N2 C11 114.1(6) . . ?
N1 C1 H1 119.8 . . ?
N1 C1 C2 120.4(4) . . ?
C2 C1 H1 119.8 . . ?
O1 C2 C1 117.6(3) . . ?
N2 C2 O1 119.2(4) . . ?
N2 C2 C1 123.2(4) . . ?
O1 C3 C3 118.9(3) . 6_565 ?
C4 C3 O1 120.1(4) . . ?
C4 C3 C3 120.7(3) . 6_565 ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.7(4) . . ?
C5 C5 C4 119.3(3) 6_565 . ?
C5 C5 C6 119.0(3) 6_565 . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C7 120.6(3) . 6_565 ?
C6 C7 H7 119.7 . . ?
C7 C7 H7 119.7 6_565 . ?
N1 C8 H8 121.5 . . ?
N1 C8 C10 117.1(12) . . ?
C10 C8 H8 121.5 . . ?
N1 C9 H9 119.2 . . ?
N1 C9 C11 121.6(12) . . ?
C11 C9 H9 119.2 . . ?
N2 C10 O2 117.8(10) . . ?
N2 C10 C8 126.0(12) . . ?
C8 C10 O2 115.9(9) . . ?
O3 C11 N2 119.8(9) . . ?
O3 C11 C9 118.1(9) . . ?
N2 C11 C9 121.8(12) . . ?
C13 C12 H12 118.0 . . ?
C13 C12 H12 137.9 6_565 . ?
C13 C12 C13 19.9(4) . 6_565 ?
C13 C12 C16 123.7(10) . 6_565 ?
C14 C12 H12 97.2 6_565 . ?
C14 C12 C13 20.9(8) 6_565 . ?
C14 C12 C13 40.7(7) 6_565 6_565 ?
C14 C12 C16 144.5(12) 6_565 6_565 ?
C15 C12 H12 38.4 6_565 . ?
C15 C12 C13 156(2) 6_565 . ?
C15 C12 C13 175(4) 6_565 6_565 ?
C15 C12 C14 135(3) 6_565 6_565 ?
C15 C12 C16 80.0(19) 6_565 6_565 ?
C16 C12 H12 118.3 6_565 . ?
C16 C12 C13 103.8(8) 6_565 6_565 ?
C12 C13 O2 91.3(7) . 6_565 ?
C12 C13 O3 120.6(9) . 6_565 ?
C14 C13 O2 148.0(12) . 6_565 ?
C14 C13 O3 118.9(11) . 6_565 ?
C14 C13 C12 120.0(13) . . ?
C13 C14 O2 120.3(11) . . ?
C13 C14 O2 113(2) 6_565 . ?
C13 C14 C13 7.8(14) 6_565 . ?
C13 C14 C15 129(3) 6_565 . ?
C15 C14 O2 117.7(9) . . ?
C15 C14 C13 121.7(14) . . ?
C13 C15 H15 136.3 6_565 . ?
C14 C15 C13 14.0(8) . 6_565 ?
C14 C15 H15 122.3 . . ?
C14 C15 C16 115.3(11) . . ?
C16 C15 C13 101.3(7) . 6_565 ?
C16 C15 H15 122.4 . . ?
C12 C16 C16 111.1(5) 6_565 6_565 ?
C12 C16 C20 122.6(8) 6_565 6_565 ?
C15 C16 C12 17.0(8) . 6_565 ?
C15 C16 C16 128.1(6) . 6_565 ?
C15 C16 C20 105.6(8) . 6_565 ?
C16 C16 C20 126.3(6) 6_565 6_565 ?
C17 C16 C12 138.2(8) . 6_565 ?
C17 C16 C15 121.2(8) . . ?
C17 C16 C16 110.7(6) . 6_565 ?
C17 C16 C20 15.7(9) . 6_565 ?
C16 C17 H17 117.5 . . ?
C16 C17 C18 103.9(10) . 6_565 ?
C18 C17 C16 124.7(12) . . ?
C18 C17 H17 138.6 6_565 . ?
C18 C17 H17 117.8 . . ?
C18 C17 C18 20.8(5) . 6_565 ?
C19 C17 C16 145.0(14) 6_565 . ?
C19 C17 H17 97.1 6_565 . ?
C19 C17 C18 41.6(7) 6_565 6_565 ?
C19 C17 C18 20.9(10) 6_565 . ?
C20 C17 C16 86(3) 6_565 . ?
C20 C17 H17 31.6 6_565 . ?
C20 C17 C18 168(5) 6_565 6_565 ?
C20 C17 C18 148(3) 6_565 . ?
C20 C17 C19 127(3) 6_565 6_565 ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.6(16) . . ?
C17 C18 C20 6.8(9) . 6_565 ?
C19 C18 C17 48(2) 6_565 . ?
C19 C18 H18 119.1 . . ?
C19 C18 H18 72.6 6_565 . ?
C19 C18 C19 166(4) 6_565 . ?
C19 C18 C20 128.1(15) . 6_565 ?
C19 C18 C20 41(2) 6_565 6_565 ?
C20 C18 H18 112.8 6_565 . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 119.7(16) . . ?
C20 C19 H19 121.1 . . ?
C16 C20 H20 122.0 6_565 . ?
C19 C20 C16 116.9(13) . 6_565 ?
C19 C20 H20 121.1 . . ?
Cl1 C23 Cl2 116.2(10) . . ?
Cl1 C23 H23A 108.2 . . ?
Cl1 C23 H23B 108.2 . . ?
Cl2 C23 H23A 108.2 . . ?
Cl2 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
N1A C1A C2A 177.1(19) . . ?
N1A C1A C2A 115.4(14) . 2_656 ?
N1A C1A C2A 115.4(14) . 5_656 ?
C2A C1A C2A 67.5(13) . 2_656 ?
C2A C1A C2A 67.5(13) . 5_656 ?
C2A C1A C2A 0.0(7) 5_656 2_656 ?
C1A C2A H2AA 107.1 . . ?
C1A C2A H2AB 108.2 . . ?
C1A C2A H2AC 113.0 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?

_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 1.600
_oxdiff_exptl_absorpt_empirical_full_min 0.586
####################################################################### 
# 
# 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_MOF-2
_database_code_depnum_ccdc_archive 'CCDC 2211415'
loop_
_audit_author_name
_audit_author_address
'Dong panpan'
;Zhengzhou University
China
;
_audit_update_record             
;
2023-01-09 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H32 Cu2 I2 N8 O8'
_chemical_formula_sum            'C56 H32 Cu2 I2 N8 O8'
_chemical_formula_weight         1325.77
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   30.9478(5)
_cell_length_b                   8.7794(2)
_cell_length_c                   12.2189(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3319.91(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3714
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      65.1220
_cell_measurement_theta_min      3.6180
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.362
_exptl_absorpt_coefficient_mu    8.507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10684
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.481
_diffrn_reflns_theta_max         66.481
_diffrn_reflns_theta_min         3.617
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     53.00  79.00   0.50    0.50    --   47.20  57.00 -30.00   52
  2  ω     59.00 137.00   0.50    0.50    --   47.20  57.00-180.00  156
  3  ω     20.00  55.00   0.50    0.50    --   47.20  57.00-180.00   70
  4  ω     98.00 136.00   0.50    0.50    --   47.20  57.00 -30.00   76
  5  ω     72.00 112.00   0.50    3.00    --   99.90   0.00-180.00   80
  6  ω     24.00  69.00   0.50    3.00    --   99.90 -77.00   0.00   90
  7  ω     70.00  99.00   0.50    3.00    --   99.90  77.00 150.00   58
  8  ω     11.00  57.00   0.50    3.00    --   99.90   0.00-180.00   92
  9  ω     82.00 138.00   0.50    3.00    --   99.90 -77.00   0.00  112
 10  ω    121.00 183.00   0.50    3.00    --   99.90  77.00 150.00  124
 11  ω    164.00 189.00   0.50    3.00    --   99.90  77.00-150.00   50
 12  ω     61.00 126.00   0.50    3.00    --   99.90  77.00-150.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2483
_reflns_number_total             3085
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     400
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.112
_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)+(0.0828P)²+2.3504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N1-C3 \\sim C4-N2 \\sim C3-C2 \\sim N2-C1 \\sim C2-N1 \\sim C1-C4
 with sigma of 0.02
 N4-C18 \\sim C17-N3 \\sim C18-C15 \\sim N3-C16 \\sim C15-N4 \\sim C16-C17
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C1, I1, Cu1, Cu2, N1, C4, C2, C3, O1, N2, O2, C5, C28, C6, C10, C21, C23, C7,
 C11, C9, C20, C26, C24, C8, C12, C14, C19, C27, C25, C13, O3, O4, C22, C17,
 C16, N4, C18, C15, N3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Cu2)=0.5*(1-FVAR(2))
 Sof(Cu1)=0.5*FVAR(2)
 Fixed Sof: O1(0.5) O2(0.5) N1(0.5) N2(0.5) C1(0.5) H1(0.5) C2(0.5) C3(0.5)
 C4(0.5) H4(0.5) C14(0.5) H14(0.5) C13(0.5) H13(0.5) C12(0.5) C11(0.5) H11(0.5)
 C10(0.5) C9(0.5) C8(0.5) H8(0.5) C7(0.5) H7(0.5) C6(0.5) H6(0.5) C5(0.5)
 O3(0.5) O4(0.5) N4(0.5) C16(0.5) C15(0.5) H15(0.5) N3(0.5) C18(0.5) H18(0.5)
 C17(0.5) C25(0.5) H25(0.5) C24(0.5) H24(0.5) C23(0.5) H23(0.5) C28(0.5)
 C21(0.5) C26(0.5) C27(0.5) H27(0.5) C22(0.5) H22(0.5) C19(0.5) C20(0.5)
 H20(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C14(H14), C13(H13), C11(H11), C8(H8), C7(H7), C6(H6),
 C15(H15), C18(H18), C25(H25), C24(H24), C23(H23), C27(H27), C22(H22), C20(H20)
6.b Fitted hexagon refined as free rotating group:
 N4(C16,C15,N3,C18,C17)
6.c Naphthalene refined as free rotating group:
 C14(C13,C12,C11,C10,C9,C8,C7,C6,C5), C25(C24,C23,C28,C21,C26,C27,C22,C19,C20)
;
_atom_sites_solution_hydrogens   geom
_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 0.44996(2) 0.19382(7) 0.000000 0.1016(3) Uani 1 2 d S TU P . .
Cu1 Cu 0.500000 0.000000 0.10900(11) 0.0888(5) Uani 0.880(3) 2 d S TU P A 1
O1 O 0.6556(2) 0.1542(9) 0.2687(9) 0.0974(18) Uani 0.5 1 d . U . A -1
O2 O 0.5604(2) 0.5387(8) 0.2721(7) 0.0882(15) Uani 0.5 1 d . U . A -1
N1 N 0.5416(3) 0.1445(12) 0.2005(11) 0.084(3) Uani 0.5 1 d D U . A -1
N2 N 0.6040(4) 0.3278(13) 0.2930(15) 0.110(4) Uani 0.5 1 d D U . A -1
C1 C 0.5789(4) 0.0862(13) 0.2328(12) 0.089(3) Uani 0.5 1 d D U . A -1
H1 H 0.585948 -0.016841 0.217143 0.107 Uiso 0.5 1 calc R . . A -1
C2 C 0.6073(3) 0.1774(13) 0.2893(13) 0.096(2) Uani 0.5 1 d D U . A -1
C3 C 0.5678(3) 0.3877(11) 0.2533(13) 0.090(3) Uani 0.5 1 d D U . A -1
C4 C 0.5371(4) 0.3004(13) 0.2055(17) 0.105(5) Uani 0.5 1 d D U . A -1
H4 H 0.512224 0.347287 0.175018 0.126 Uiso 0.5 1 calc R . . A -1
C14 C 0.71882(17) 0.4083(6) 0.5801(4) 0.099(2) Uani 0.5 1 d . U . A -1
H14 H 0.738025 0.482329 0.609341 0.118 Uiso 0.5 1 calc R . . A -1
C13 C 0.6942(2) 0.3185(7) 0.6501(4) 0.112(3) Uani 0.5 1 d G U . A -1
H13 H 0.696586 0.331126 0.727053 0.135 Uiso 0.5 1 calc R . . A -1
C12 C 0.66610(16) 0.2103(6) 0.6074(5) 0.0993(19) Uani 0.5 1 d G U . A -1
C11 C 0.66261(12) 0.1918(4) 0.4947(5) 0.0873(13) Uani 0.5 1 d G U . A -1
H11 H 0.643404 0.117851 0.465523 0.105 Uiso 0.5 1 calc R . . A -1
C10 C 0.68723(10) 0.2817(4) 0.4248(4) 0.0866(15) Uani 0.5 1 d G U . A -1
C9 C 0.71533(10) 0.3899(4) 0.4675(4) 0.0888(17) Uani 0.5 1 d G U . A -1
C8 C 0.73995(14) 0.4797(5) 0.3976(5) 0.108(3) Uani 0.5 1 d G U . A -1
H8 H 0.759153 0.553711 0.426783 0.130 Uiso 0.5 1 calc R . . A -1
C7 C 0.7365(2) 0.4613(7) 0.2849(5) 0.122(3) Uani 0.5 1 d G U . A -1
H7 H 0.753282 0.522679 0.237161 0.146 Uiso 0.5 1 calc R . . A -1
C6 C 0.7084(2) 0.3530(8) 0.2422(4) 0.121(3) Uani 0.5 1 d G U . A -1
H6 H 0.705973 0.340442 0.165248 0.145 Uiso 0.5 1 calc R . . A -1
C5 C 0.68374(18) 0.2632(6) 0.3122(4) 0.0953(17) Uani 0.5 1 d G U . A -1
O3 O 0.6444(3) 0.1170(10) 0.6749(9) 0.1069(19) Uani 0.5 1 d . U . A -1
O4 O 0.5398(2) 0.4940(8) 0.6795(8) 0.0977(17) Uani 0.5 1 d . U . A -1
N4 N 0.5971(3) 0.3267(11) 0.7004(12) 0.115(4) Uani 0.5 1 d D U . A -1
C16 C 0.5534(3) 0.3597(9) 0.7114(10) 0.093(4) Uani 0.5 1 d DG U . A -1
C15 C 0.5267(2) 0.2620(10) 0.7701(10) 0.089(3) Uani 0.5 1 d DG U . A -1
H15 H 0.496804 0.284576 0.777605 0.107 Uiso 0.5 1 calc R . . A -1
N3 N 0.5437(3) 0.1313(11) 0.8176(12) 0.122(6) Uani 0.5 1 d DG U . A -1
C18 C 0.5874(3) 0.0982(11) 0.8066(12) 0.112(4) Uani 0.5 1 d DG U . A -1
H18 H 0.599004 0.008888 0.839104 0.135 Uiso 0.5 1 calc R . . A -1
C17 C 0.6141(2) 0.1959(12) 0.7480(12) 0.107(3) Uani 0.5 1 d DG U . A -1
C25 C 0.65740(12) 0.7981(5) 0.4211(5) 0.091(2) Uani 0.5 1 d . U . A -1
H25 H 0.679512 0.857955 0.453698 0.109 Uiso 0.5 1 calc R . . A -1
C24 C 0.65510(17) 0.7848(6) 0.3079(5) 0.098(2) Uani 0.5 1 d G U . A -1
H24 H 0.675629 0.835642 0.263117 0.117 Uiso 0.5 1 calc R . . A -1
C23 C 0.6228(2) 0.6973(7) 0.2603(4) 0.099(2) Uani 0.5 1 d G U . A -1
H23 H 0.621175 0.688206 0.182928 0.119 Uiso 0.5 1 calc R . . A -1
C28 C 0.59271(16) 0.6229(6) 0.3259(4) 0.0845(16) Uani 0.5 1 d G U . A -1
C21 C 0.59502(10) 0.6362(3) 0.4391(4) 0.0792(14) Uani 0.5 1 d G U . A -1
C26 C 0.62736(10) 0.7238(3) 0.4867(4) 0.0793(13) Uani 0.5 1 d G U . A -1
C27 C 0.62967(16) 0.7370(6) 0.5999(4) 0.0907(19) Uani 0.5 1 d G U . A -1
H27 H 0.651780 0.796887 0.632478 0.109 Uiso 0.5 1 calc R . . A -1
C22 C 0.59963(19) 0.6627(7) 0.6655(4) 0.098(2) Uani 0.5 1 d G U . A -1
H22 H 0.601209 0.671767 0.742872 0.118 Uiso 0.5 1 calc R . . A -1
C19 C 0.56728(15) 0.5751(5) 0.6179(5) 0.0903(16) Uani 0.5 1 d G U . A -1
C20 C 0.56498(11) 0.5619(4) 0.5047(5) 0.0836(13) Uani 0.5 1 d G U . A -1
H20 H 0.542869 0.502012 0.472107 0.100 Uiso 0.5 1 calc R . . A -1
Cu2 Cu 0.5304(4) 0.0976(12) 0.000000 0.106(4) Uani 0.120(3) 2 d S TU 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
I1 Cu1 2.6585(8) 5_655 y
I1 Cu1 2.6585(8) . y
I1 Cu2 2.629(11) . y
I1 Cu2 2.630(10) 5_655 y
Cu1 Cu1 2.664(3) 5_655 y
Cu1 N1 2.125(10) . y
O1 C2 1.529(13) . ?
O1 C5 1.400(9) . ?
O2 C3 1.364(11) . ?
O2 C28 1.406(8) . ?
N1 C1 1.323(12) . ?
N1 C4 1.378(14) . ?
N2 C2 1.325(13) . ?
N2 C3 1.328(13) . ?
C1 C2 1.375(14) . ?
C3 C4 1.353(15) . ?
C14 C13 1.3900 . ?
C14 C9 1.3900 . ?
C13 C12 1.3900 . ?
C12 C11 1.3900 . ?
C12 O3 1.342(10) . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C10 C5 1.3900 . ?
C9 C8 1.3900 . ?
C8 C7 1.3900 . ?
C7 C6 1.3900 . ?
C6 C5 1.3900 . ?
O3 C17 1.469(14) . ?
O4 C16 1.311(9) . ?
O4 C19 1.340(9) . ?
N4 C16 1.3900 . ?
N4 C17 1.3900 . ?
C16 C15 1.3900 . ?
C15 N3 1.3900 . ?
N3 C18 1.3900 . ?
C18 C17 1.3900 . ?
C25 C24 1.3900 . ?
C25 C26 1.3900 . ?
C24 C23 1.3900 . ?
C23 C28 1.3900 . ?
C28 C21 1.3900 . ?
C21 C26 1.3900 . ?
C21 C20 1.3900 . ?
C26 C27 1.3900 . ?
C27 C22 1.3900 . ?
C22 C19 1.3900 . ?
C19 C20 1.3900 . ?
Cu2 Cu2 2.55(2) 5_655 y

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
Cu1 I1 Cu1 60.13(5) 5_655 . ?
Cu2 I1 Cu2 57.9(5) . 5_655 ?
I1 Cu1 I1 119.87(5) . 5_655 y
I1 Cu1 Cu1 59.93(3) 5_655 5_655 y
I1 Cu1 Cu1 59.93(3) . 5_655 y
N1 Cu1 I1 103.6(3) . . y
N1 Cu1 I1 107.0(3) . 5_655 y
N1 Cu1 Cu1 121.7(4) . 5_655 y
C5 O1 C2 117.0(8) . . ?
C3 O2 C28 118.1(7) . . ?
C1 N1 Cu1 117.0(7) . . ?
C1 N1 C4 117.3(8) . . ?
C4 N1 Cu1 123.8(8) . . ?
C2 N2 C3 116.6(9) . . ?
N1 C1 C2 118.8(8) . . ?
N2 C2 O1 102.4(11) . . ?
N2 C2 C1 123.2(9) . . ?
C1 C2 O1 117.6(10) . . ?
N2 C3 O2 117.7(9) . . ?
N2 C3 C4 121.7(8) . . ?
C4 C3 O2 120.3(9) . . ?
C3 C4 N1 120.8(8) . . ?
C13 C14 C9 120.0 . . ?
C12 C13 C14 120.0 . . ?
C13 C12 C11 120.0 . . ?
O3 C12 C13 119.9(6) . . ?
O3 C12 C11 119.9(6) . . ?
C12 C11 C10 120.0 . . ?
C11 C10 C5 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C5 120.0 . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 C14 120.0 . . ?
C7 C8 C9 120.0 . . ?
C8 C7 C6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C10 C5 O1 120.2(5) . . ?
C6 C5 O1 119.8(5) . . ?
C6 C5 C10 120.0 . . ?
C12 O3 C17 113.9(7) . . ?
C16 O4 C19 116.2(7) . . ?
C16 N4 C17 120.0 . . ?
O4 C16 N4 118.0(7) . . ?
O4 C16 C15 121.2(7) . . ?
N4 C16 C15 120.0 . . ?
N3 C15 C16 120.0 . . ?
C15 N3 C18 120.0 . . ?
C17 C18 N3 120.0 . . ?
N4 C17 O3 112.2(8) . . ?
C18 C17 O3 113.7(7) . . ?
C18 C17 N4 120.0 . . ?
C24 C25 C26 120.0 . . ?
C23 C24 C25 120.0 . . ?
C28 C23 C24 120.0 . . ?
C23 C28 O2 116.9(5) . . ?
C23 C28 C21 120.0 . . ?
C21 C28 O2 123.1(5) . . ?
C28 C21 C26 120.0 . . ?
C28 C21 C20 120.0 . . ?
C26 C21 C20 120.0 . . ?
C21 C26 C25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C21 120.0 . . ?
C22 C27 C26 120.0 . . ?
C27 C22 C19 120.0 . . ?
O4 C19 C22 121.0(6) . . ?
O4 C19 C20 118.8(6) . . ?
C20 C19 C22 120.0 . . ?
C19 C20 C21 120.0 . . ?
I1 Cu2 I1 122.1(5) . 5_655 y
Cu2 Cu2 I1 61.1(4) 5_655 . y

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 N1 C1 C2 178.1(11) . . . . ?
Cu1 N1 C4 C3 -171.3(13) . . . . ?
O2 C3 C4 N1 -170.5(15) . . . . ?
O2 C28 C21 C26 -178.8(5) . . . . ?
O2 C28 C21 C20 1.2(5) . . . . ?
N1 C1 C2 O1 -144.5(13) . . . . ?
N1 C1 C2 N2 -15(2) . . . . ?
N2 C3 C4 N1 3(3) . . . . ?
C1 N1 C4 C3 -7(2) . . . . ?
C2 O1 C5 C10 64.4(11) . . . . ?
C2 O1 C5 C6 -115.7(9) . . . . ?
C2 N2 C3 O2 169.6(15) . . . . ?
C2 N2 C3 C4 -4(3) . . . . ?
C3 O2 C28 C23 92.5(10) . . . . ?
C3 O2 C28 C21 -88.7(10) . . . . ?
C3 N2 C2 O1 145.5(15) . . . . ?
C3 N2 C2 C1 10(3) . . . . ?
C4 N1 C1 C2 13(2) . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C14 C13 C12 O3 175.7(5) . . . . ?
C14 C9 C8 C7 180.0 . . . . ?
C13 C14 C9 C10 0.0 . . . . ?
C13 C14 C9 C8 180.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C12 O3 C17 63.5(10) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C11 C10 C5 180.0 . . . . ?
C12 O3 C17 N4 31.2(11) . . . . ?
C12 O3 C17 C18 171.4(8) . . . . ?
C11 C12 O3 C17 -120.7(8) . . . . ?
C11 C10 C9 C14 0.0 . . . . ?
C11 C10 C9 C8 180.0 . . . . ?
C11 C10 C5 O1 -0.1(5) . . . . ?
C11 C10 C5 C6 180.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C9 C10 C5 O1 179.9(6) . . . . ?
C9 C10 C5 C6 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C7 C6 C5 O1 -179.9(5) . . . . ?
C7 C6 C5 C10 0.0 . . . . ?
C5 O1 C2 N2 31.2(16) . . . . ?
C5 O1 C2 C1 169.6(10) . . . . ?
C5 C10 C9 C14 180.0 . . . . ?
C5 C10 C9 C8 0.0 . . . . ?
O3 C12 C11 C10 -175.7(5) . . . . ?
O4 C16 C15 N3 -169.9(13) . . . . ?
O4 C19 C20 C21 -175.4(5) . . . . ?
N4 C16 C15 N3 0.0 . . . . ?
C16 O4 C19 C22 -83.6(10) . . . . ?
C16 O4 C19 C20 91.8(10) . . . . ?
C16 N4 C17 O3 137.4(10) . . . . ?
C16 N4 C17 C18 0.0 . . . . ?
C16 C15 N3 C18 0.0 . . . . ?
C15 N3 C18 C17 0.0 . . . . ?
N3 C18 C17 O3 -136.8(11) . . . . ?
N3 C18 C17 N4 0.0 . . . . ?
C17 N4 C16 O4 170.2(12) . . . . ?
C17 N4 C16 C15 0.0 . . . . ?
C25 C24 C23 C28 0.0 . . . . ?
C25 C26 C27 C22 180.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C24 C25 C26 C27 180.0 . . . . ?
C24 C23 C28 O2 178.9(5) . . . . ?
C24 C23 C28 C21 0.0 . . . . ?
C23 C28 C21 C26 0.0 . . . . ?
C23 C28 C21 C20 180.0 . . . . ?
C28 O2 C3 N2 4.0(19) . . . . ?
C28 O2 C3 C4 177.6(13) . . . . ?
C28 C21 C26 C25 0.0 . . . . ?
C28 C21 C26 C27 180.0 . . . . ?
C28 C21 C20 C19 180.0 . . . . ?
C21 C26 C27 C22 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C26 C21 C20 C19 0.0 . . . . ?
C26 C27 C22 C19 0.0 . . . . ?
C27 C22 C19 O4 175.3(5) . . . . ?
C27 C22 C19 C20 0.0 . . . . ?
C22 C19 C20 C21 0.0 . . . . ?
C19 O4 C16 N4 13.8(13) . . . . ?
C19 O4 C16 C15 -176.1(9) . . . . ?
C20 C21 C26 C25 180.0 . . . . ?
C20 C21 C26 C27 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 210 electrons were 
found in a volume of 846Å³ in 2 voids per unit cell. 
This is consistent with the presence of 3[CH4O], 3[CH4O] per Formula Unit 
which account for 216 electrons per unit cell.
;
_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
;
####################################################################### 
# 
# 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_MOF-1
_database_code_depnum_ccdc_archive 'CCDC 2211414'
loop_
_audit_author_name
_audit_author_address
'Dong panpan'
;Zhengzhou University
China
;
_audit_update_record             
;
2023-01-09 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2023-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C112 H64 Cu4 I4 N16 O16), 2(C2 H3 N)'
_chemical_formula_sum            'C60 H38 Cu2 I2 N10 O8'
_chemical_formula_weight         1407.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N  S Ag'
_chemical_oxdiff_usercomment     ' '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.4836(4)
_cell_length_b                   13.4881(4)
_cell_length_c                   19.6808(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.791(3)
_cell_angle_gamma                90
_cell_volume                     2757.25(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4503
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      70.3700
_cell_measurement_theta_min      4.5420
_shelx_estimated_absorpt_T_max   0.748
_shelx_estimated_absorpt_T_min   0.426
_exptl_absorpt_coefficient_mu    10.294
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13917
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.296
_diffrn_reflns_theta_min         3.985
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  26.00   0.50    1.00    --    0.00 -38.00 120.00   52
  2  ω    -48.00 -21.00   0.50    1.00    --    0.00 -38.00-150.00   54
  3  ω    -89.00 -24.00   0.50    1.00    --    0.00 -38.00 120.00  130
  4  ω    -27.00  78.00   0.50    1.00    --    0.00  38.00  30.00  210
  5  ω     71.00 134.00   0.50   10.00    --   98.20  45.00 -30.00  126
  6  ω     91.00 176.00   0.50   10.00    --   98.20  45.00  90.00  170
  7  ω     15.00  40.00   0.50   10.00    --   98.20 -77.00-120.00   50
  8  ω     95.00 188.00   0.50   10.00    --   98.20  45.00  60.00  186
  9  ω     76.00 187.00   0.50   10.00    --   98.20  45.00  30.00  222
 10  ω     10.00 134.00   0.50   10.00    --   98.20 -82.00-150.00  248
 11  ω     76.00 111.00   0.50   10.00    --   98.20 -61.00-180.00   70
 12  ω     81.00 151.00   0.50   10.00    --   98.20  45.00   0.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0662166000
_diffrn_orient_matrix_UB_12      0.0069933000
_diffrn_orient_matrix_UB_13      0.0746263000
_diffrn_orient_matrix_UB_21      0.0478430000
_diffrn_orient_matrix_UB_22      0.1050201000
_diffrn_orient_matrix_UB_23      -0.0140674000
_diffrn_orient_matrix_UB_31      -0.1237928000
_diffrn_orient_matrix_UB_32      0.0444741000
_diffrn_orient_matrix_UB_33      0.0216721000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4487
_reflns_number_total             5377
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.861
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0899
_refine_ls_restrained_S_all      1.199
_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)+(0.0501P)²+22.4899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2122
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C8(H8), C1(H1), C18(H18), C2(H2), C22(H22), C17(H17), C6(H6),
 C28(H28), C25(H25), C12(H12), C11(H11), C26(H26), C27(H27), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_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 0.69831(7) 0.99361(6) 0.56462(4) 0.0695(3) Uani 1 1 d . . . . .
Cu1 Cu 0.45853(16) 0.93712(13) 0.53918(8) 0.0701(5) Uani 1 1 d . . . . .
O4 O 0.4390(7) 0.4492(7) 0.8214(3) 0.073(2) Uani 1 1 d . . . . .
O1 O 0.6212(6) 0.5848(6) 0.6314(4) 0.075(2) Uani 1 1 d . . . . .
O2 O 0.2147(7) 0.5963(6) 0.5075(4) 0.077(2) Uani 1 1 d . . . . .
N2 N 0.4159(8) 0.5855(6) 0.5730(4) 0.061(2) Uani 1 1 d . . . . .
N3 N 0.2410(8) 0.4435(6) 0.7535(4) 0.059(2) Uani 1 1 d . . . . .
O3 O 0.0359(7) 0.4389(8) 0.6919(4) 0.085(3) Uani 1 1 d . . . . .
N4 N 0.1268(9) 0.4567(7) 0.8722(4) 0.063(2) Uani 1 1 d . . . . .
N1 N 0.4529(8) 0.7837(7) 0.5394(4) 0.068(2) Uani 1 1 d . . . . .
C10 C 0.0668(9) 0.3453(7) 0.5911(5) 0.056(2) Uani 1 1 d . . . . .
C24 C 0.5709(9) 0.3450(8) 0.7565(5) 0.061(2) Uani 1 1 d . . . . .
C20 C 0.5168(9) 0.5172(7) 0.7229(5) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.473408 0.577621 0.729244 0.066 Uiso 1 1 calc R . . . .
C19 C 0.5060(9) 0.4374(9) 0.7641(5) 0.061(2) Uani 1 1 d . . . . .
C7 C 0.0862(9) 0.4346(9) 0.6295(5) 0.060(2) Uani 1 1 d . . . . .
C15 C 0.3089(9) 0.4496(8) 0.8133(5) 0.059(2) Uani 1 1 d . . . . .
C9 C 0.1070(9) 0.3434(9) 0.5251(5) 0.062(3) Uani 1 1 d . . . . .
C8 C 0.1603(10) 0.4288(9) 0.4997(6) 0.066(3) Uani 1 1 d . . . . .
H8 H 0.186651 0.428509 0.455384 0.080 Uiso 1 1 calc R . . . .
C1 C 0.5442(10) 0.7330(8) 0.5776(6) 0.065(3) Uani 1 1 d . . . . .
H1 H 0.624070 0.763611 0.593979 0.079 Uiso 1 1 calc R . . . .
C4 C 0.5222(9) 0.6351(8) 0.5936(5) 0.062(3) Uani 1 1 d . . . . .
C23 C 0.6455(9) 0.3378(10) 0.7027(5) 0.068(3) Uani 1 1 d . . . . .
C16 C 0.1160(9) 0.4445(8) 0.7525(5) 0.062(2) Uani 1 1 d . . . . .
C21 C 0.5942(9) 0.5066(8) 0.6711(5) 0.060(2) Uani 1 1 d . . . . .
C5 C 0.1742(9) 0.5118(8) 0.5388(5) 0.059(2) Uani 1 1 d . . . . .
C3 C 0.3269(9) 0.6386(9) 0.5336(5) 0.064(3) Uani 1 1 d . . . . .
C18 C 0.2534(11) 0.4573(9) 0.8742(5) 0.067(3) Uani 1 1 d . . . . .
H18 H 0.306953 0.462925 0.917040 0.080 Uiso 1 1 calc R . . . .
C2 C 0.3444(10) 0.7363(9) 0.5163(5) 0.069(3) Uani 1 1 d . . . . .
H2 H 0.278244 0.770034 0.487598 0.083 Uiso 1 1 calc R . . . .
C22 C 0.6574(10) 0.4193(9) 0.6609(6) 0.069(3) Uani 1 1 d . . . . .
H22 H 0.709395 0.414855 0.625114 0.083 Uiso 1 1 calc R . . . .
C17 C 0.0545(10) 0.4504(9) 0.8099(6) 0.070(3) Uani 1 1 d . . . . .
H17 H -0.036798 0.450145 0.805848 0.084 Uiso 1 1 calc R . . . .
C6 C 0.1387(9) 0.5174(7) 0.6045(5) 0.058(2) Uani 1 1 d . . . . .
H6 H 0.150659 0.576475 0.630799 0.070 Uiso 1 1 calc R . . . .
C28 C 0.7053(11) 0.2436(9) 0.6919(6) 0.075(3) Uani 1 1 d . . . . .
H28 H 0.755984 0.236276 0.655719 0.089 Uiso 1 1 calc R . . . .
C25 C 0.5531(11) 0.2597(10) 0.7976(6) 0.079(3) Uani 1 1 d . . . . .
H25 H 0.499026 0.263816 0.832525 0.095 Uiso 1 1 calc R . . . .
C12 C 0.0921(11) 0.2524(9) 0.4876(7) 0.076(3) Uani 1 1 d . . . . .
H12 H 0.119246 0.249004 0.443563 0.091 Uiso 1 1 calc R . . . .
C11 C 0.0151(11) 0.2594(10) 0.6173(7) 0.081(3) Uani 1 1 d . . . . .
H11 H -0.008475 0.260045 0.662184 0.097 Uiso 1 1 calc R . . . .
C26 C 0.6126(12) 0.1741(10) 0.7869(7) 0.086(4) Uani 1 1 d . . . . .
H26 H 0.603228 0.118596 0.815529 0.103 Uiso 1 1 calc R . . . .
C29 C 0.2887(17) 0.2026(11) 0.7046(11) 0.104(5) Uani 1 1 d . . . . .
N5 N 0.2422(15) 0.1902(11) 0.7522(9) 0.119(5) Uani 1 1 d . . . . .
C27 C 0.6894(13) 0.1661(12) 0.7331(7) 0.094(4) Uani 1 1 d . . . . .
H27 H 0.730372 0.104883 0.726041 0.113 Uiso 1 1 calc R . . . .
C13 C 0.0408(12) 0.1718(10) 0.5132(8) 0.093(4) Uani 1 1 d . . . . .
H13 H 0.032704 0.112114 0.487381 0.111 Uiso 1 1 calc R . . . .
C14 C -0.0014(13) 0.1754(11) 0.5788(8) 0.097(4) Uani 1 1 d . . . . .
H14 H -0.041290 0.119086 0.595791 0.116 Uiso 1 1 calc R . . . .
C30 C 0.3489(14) 0.2197(12) 0.6449(9) 0.106(5) Uani 1 1 d . . . . .
H30A H 0.292034 0.197037 0.604231 0.159 Uiso 1 1 calc GR . . . .
H30B H 0.430351 0.183077 0.648740 0.159 Uiso 1 1 calc GR . . . .
H30C H 0.365892 0.290729 0.640702 0.159 Uiso 1 1 calc GR . . . .


_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 Cu1 2.6094(18) . ?
I1 Cu1 2.6151(19) 3_676 ?
Cu1 Cu1 2.525(3) 3_676 ?
Cu1 N4 2.083(8) 2_556 ?
Cu1 N1 2.070(10) . ?
O4 C19 1.416(12) . ?
O4 C15 1.351(12) . ?
O1 C4 1.371(12) . ?
O1 C21 1.365(12) . ?
O2 C5 1.388(12) . ?
O2 C3 1.346(12) . ?
N2 C4 1.317(12) . ?
N2 C3 1.337(13) . ?
N3 C15 1.294(12) . ?
N3 C16 1.307(12) . ?
O3 C7 1.402(11) . ?
O3 C16 1.365(12) . ?
N4 C18 1.322(13) . ?
N4 C17 1.353(13) . ?
N1 C1 1.325(13) . ?
N1 C2 1.329(13) . ?
C10 C7 1.422(14) . ?
C10 C9 1.420(14) . ?
C10 C11 1.405(15) . ?
C24 C19 1.438(15) . ?
C24 C23 1.402(14) . ?
C24 C25 1.433(16) . ?
C20 H20 0.9500 . ?
C20 C19 1.361(14) . ?
C20 C21 1.395(14) . ?
C7 C6 1.365(14) . ?
C15 C18 1.406(14) . ?
C9 C8 1.402(15) . ?
C9 C12 1.429(15) . ?
C8 H8 0.9500 . ?
C8 C5 1.354(15) . ?
C1 H1 0.9500 . ?
C1 C4 1.383(15) . ?
C23 C22 1.389(16) . ?
C23 C28 1.445(16) . ?
C16 C17 1.377(14) . ?
C21 C22 1.378(15) . ?
C5 C6 1.395(14) . ?
C3 C2 1.380(16) . ?
C18 H18 0.9500 . ?
C2 H2 0.9500 . ?
C22 H22 0.9500 . ?
C17 H17 0.9500 . ?
C6 H6 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.347(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.343(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.341(18) . ?
C11 H11 0.9500 . ?
C11 C14 1.361(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.418(18) . ?
C29 N5 1.13(2) . ?
C29 C30 1.43(2) . ?
C27 H27 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.42(2) . ?
C14 H14 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
Cu1 I1 Cu1 57.80(6) . 3_676 ?
I1 Cu1 I1 122.20(6) . 3_676 ?
Cu1 Cu1 I1 60.99(7) 3_676 3_676 ?
Cu1 Cu1 I1 61.21(7) 3_676 . ?
N4 Cu1 I1 108.3(3) 2_556 3_676 ?
N4 Cu1 I1 108.3(3) 2_556 . ?
N4 Cu1 Cu1 130.5(3) 2_556 3_676 ?
N1 Cu1 I1 108.6(3) . . ?
N1 Cu1 I1 110.1(3) . 3_676 ?
N1 Cu1 Cu1 133.2(3) . 3_676 ?
N1 Cu1 N4 96.3(3) . 2_556 ?
C15 O4 C19 120.6(7) . . ?
C21 O1 C4 119.5(8) . . ?
C3 O2 C5 118.8(8) . . ?
C4 N2 C3 113.7(9) . . ?
C15 N3 C16 116.1(9) . . ?
C16 O3 C7 120.5(7) . . ?
C18 N4 Cu1 121.2(7) . 2_546 ?
C18 N4 C17 117.7(9) . . ?
C17 N4 Cu1 120.0(7) . 2_546 ?
C1 N1 Cu1 119.9(7) . . ?
C1 N1 C2 117.6(10) . . ?
C2 N1 Cu1 120.3(8) . . ?
C9 C10 C7 117.5(9) . . ?
C11 C10 C7 122.6(10) . . ?
C11 C10 C9 119.8(10) . . ?
C23 C24 C19 117.4(10) . . ?
C23 C24 C25 119.9(11) . . ?
C25 C24 C19 122.5(10) . . ?
C19 C20 H20 121.4 . . ?
C19 C20 C21 117.3(9) . . ?
C21 C20 H20 121.4 . . ?
O4 C19 C24 118.3(9) . . ?
C20 C19 O4 118.4(10) . . ?
C20 C19 C24 123.0(9) . . ?
O3 C7 C10 117.1(10) . . ?
C6 C7 O3 120.0(10) . . ?
C6 C7 C10 122.5(9) . . ?
O4 C15 C18 115.4(9) . . ?
N3 C15 O4 121.9(9) . . ?
N3 C15 C18 122.7(9) . . ?
C10 C9 C12 117.5(10) . . ?
C8 C9 C10 119.6(10) . . ?
C8 C9 C12 122.9(10) . . ?
C9 C8 H8 120.2 . . ?
C5 C8 C9 119.6(10) . . ?
C5 C8 H8 120.2 . . ?
N1 C1 H1 120.3 . . ?
N1 C1 C4 119.5(10) . . ?
C4 C1 H1 120.3 . . ?
O1 C4 C1 117.3(9) . . ?
N2 C4 O1 117.5(10) . . ?
N2 C4 C1 125.1(10) . . ?
C24 C23 C28 118.0(11) . . ?
C22 C23 C24 119.7(11) . . ?
C22 C23 C28 122.3(10) . . ?
N3 C16 O3 120.6(9) . . ?
N3 C16 C17 124.6(10) . . ?
O3 C16 C17 114.8(9) . . ?
O1 C21 C20 121.7(10) . . ?
O1 C21 C22 115.9(10) . . ?
C22 C21 C20 122.1(10) . . ?
O2 C5 C6 120.2(9) . . ?
C8 C5 O2 116.2(10) . . ?
C8 C5 C6 123.3(10) . . ?
O2 C3 C2 116.7(10) . . ?
N2 C3 O2 120.0(10) . . ?
N2 C3 C2 123.3(10) . . ?
N4 C18 C15 120.2(9) . . ?
N4 C18 H18 119.9 . . ?
C15 C18 H18 119.9 . . ?
N1 C2 C3 120.8(10) . . ?
N1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.5(11) . . ?
C21 C22 H22 119.8 . . ?
N4 C17 C16 118.7(10) . . ?
N4 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C7 C6 C5 117.5(9) . . ?
C7 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.1(11) . . ?
C27 C28 H28 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(11) . . ?
C26 C25 H25 119.9 . . ?
C9 C12 H12 119.2 . . ?
C13 C12 C9 121.6(12) . . ?
C13 C12 H12 119.2 . . ?
C10 C11 H11 119.7 . . ?
C14 C11 C10 120.6(13) . . ?
C14 C11 H11 119.7 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(13) . . ?
C27 C26 H26 119.8 . . ?
N5 C29 C30 179(2) . . ?
C28 C27 C26 121.3(13) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(13) . . ?
C14 C13 H13 119.9 . . ?
C11 C14 C13 120.1(13) . . ?
C11 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
Cu1 N4 C18 C15 166.6(8) 2_546 . . . ?
Cu1 N4 C17 C16 -167.6(8) 2_546 . . . ?
Cu1 N1 C1 C4 161.2(8) . . . . ?
Cu1 N1 C2 C3 -161.1(8) . . . . ?
O4 C15 C18 N4 -178.9(10) . . . . ?
O1 C21 C22 C23 174.3(9) . . . . ?
O2 C5 C6 C7 172.9(9) . . . . ?
O2 C3 C2 N1 -179.4(10) . . . . ?
N2 C3 C2 N1 -0.9(17) . . . . ?
N3 C15 C18 N4 1.2(18) . . . . ?
N3 C16 C17 N4 0.7(18) . . . . ?
O3 C7 C6 C5 -173.0(8) . . . . ?
O3 C16 C17 N4 -179.7(10) . . . . ?
N1 C1 C4 O1 177.8(9) . . . . ?
N1 C1 C4 N2 0.8(17) . . . . ?
C10 C7 C6 C5 -0.2(15) . . . . ?
C10 C9 C8 C5 0.7(14) . . . . ?
C10 C9 C12 C13 0.8(16) . . . . ?
C10 C11 C14 C13 4(2) . . . . ?
C24 C23 C22 C21 -1.4(15) . . . . ?
C24 C23 C28 C27 -0.4(17) . . . . ?
C24 C25 C26 C27 -3(2) . . . . ?
C20 C21 C22 C23 0.1(15) . . . . ?
C19 O4 C15 N3 -2.9(16) . . . . ?
C19 O4 C15 C18 177.2(10) . . . . ?
C19 C24 C23 C22 2.1(15) . . . . ?
C19 C24 C23 C28 -176.5(9) . . . . ?
C19 C24 C25 C26 177.8(11) . . . . ?
C19 C20 C21 O1 -173.5(9) . . . . ?
C19 C20 C21 C22 0.3(14) . . . . ?
C7 O3 C16 N3 -1.6(17) . . . . ?
C7 O3 C16 C17 178.7(11) . . . . ?
C7 C10 C9 C8 -1.6(13) . . . . ?
C7 C10 C9 C12 177.6(9) . . . . ?
C7 C10 C11 C14 -179.8(11) . . . . ?
C15 O4 C19 C24 -108.0(11) . . . . ?
C15 O4 C19 C20 78.5(13) . . . . ?
C15 N3 C16 O3 179.6(10) . . . . ?
C15 N3 C16 C17 -0.7(17) . . . . ?
C9 C10 C7 O3 174.4(8) . . . . ?
C9 C10 C7 C6 1.4(14) . . . . ?
C9 C10 C11 C14 -2.5(17) . . . . ?
C9 C8 C5 O2 -173.3(8) . . . . ?
C9 C8 C5 C6 0.6(15) . . . . ?
C9 C12 C13 C14 0.5(19) . . . . ?
C8 C9 C12 C13 180.0(11) . . . . ?
C8 C5 C6 C7 -0.8(15) . . . . ?
C1 N1 C2 C3 1.9(16) . . . . ?
C4 O1 C21 C20 -58.7(13) . . . . ?
C4 O1 C21 C22 127.1(10) . . . . ?
C4 N2 C3 O2 178.2(10) . . . . ?
C4 N2 C3 C2 -0.2(15) . . . . ?
C23 C24 C19 O4 -174.9(8) . . . . ?
C23 C24 C19 C20 -1.6(15) . . . . ?
C23 C24 C25 C26 3.2(17) . . . . ?
C23 C28 C27 C26 1(2) . . . . ?
C16 N3 C15 O4 179.9(10) . . . . ?
C16 N3 C15 C18 -0.2(16) . . . . ?
C16 O3 C7 C10 113.5(11) . . . . ?
C16 O3 C7 C6 -73.4(14) . . . . ?
C21 O1 C4 N2 -28.7(14) . . . . ?
C21 O1 C4 C1 154.1(10) . . . . ?
C21 C20 C19 O4 173.7(8) . . . . ?
C21 C20 C19 C24 0.4(14) . . . . ?
C5 O2 C3 N2 21.5(15) . . . . ?
C5 O2 C3 C2 -160.0(10) . . . . ?
C3 O2 C5 C8 -118.5(11) . . . . ?
C3 O2 C5 C6 67.4(13) . . . . ?
C3 N2 C4 O1 -176.8(9) . . . . ?
C3 N2 C4 C1 0.2(16) . . . . ?
C18 N4 C17 C16 0.4(17) . . . . ?
C2 N1 C1 C4 -1.9(16) . . . . ?
C22 C23 C28 C27 -178.9(11) . . . . ?
C17 N4 C18 C15 -1.3(16) . . . . ?
C28 C23 C22 C21 177.2(10) . . . . ?
C25 C24 C19 O4 10.4(15) . . . . ?
C25 C24 C19 C20 -176.3(10) . . . . ?
C25 C24 C23 C22 176.9(10) . . . . ?
C25 C24 C23 C28 -1.7(15) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C12 C9 C8 C5 -178.5(10) . . . . ?
C12 C13 C14 C11 -3(2) . . . . ?
C11 C10 C7 O3 -8.3(14) . . . . ?
C11 C10 C7 C6 178.7(10) . . . . ?
C11 C10 C9 C8 -179.0(10) . . . . ?
C11 C10 C9 C12 0.2(14) . . . . ?

_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 -0.065 0.125 0.050 8.2 0.0 ?
2 0.065 0.875 0.950 8.2 0.1 ?
3 0.435 0.375 0.550 8.2 0.0 ?
4 0.565 0.625 0.450 8.2 0.1 ?

_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 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.802
####################################################################### 
# 
# 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_ONP-2
_database_code_depnum_ccdc_archive 'CCDC 2211413'
loop_
_audit_author_name
_audit_author_address
'Dong panpan'
;Zhengzhou University
China
;
_audit_update_record             
;
2023-01-09 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H16 N4 O4'
_chemical_formula_sum            'C28 H16 N4 O4'
_chemical_formula_weight         472.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.7538(16)
_cell_length_b                   11.407(2)
_cell_length_c                   11.4194(19)
_cell_angle_alpha                103.712(7)
_cell_angle_beta                 113.415(6)
_cell_angle_gamma                100.779(7)
_cell_volume                     1074.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5775
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.277
_cell_measurement_theta_min      2.296
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28784
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         1.937
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3413
_reflns_number_total             4938
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.030
_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)+(0.0378P)²+0.2652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.60819(13) 0.37843(12) 0.55346(12) 0.0538(3) Uani 1 1 d . . . . .
O2 O 0.13454(12) 0.39887(11) 0.54499(11) 0.0460(3) Uani 1 1 d . . . . .
O3 O 0.22856(15) 0.17309(12) 0.89613(13) 0.0562(3) Uani 1 1 d . . . . .
O4 O 0.44587(15) -0.03044(11) 0.65068(12) 0.0563(3) Uani 1 1 d . . . . .
N1 N 0.37363(15) 0.38526(13) 0.55666(12) 0.0405(3) Uani 1 1 d . . . . .
N2 N 0.33916(16) 0.07598(13) 0.77348(14) 0.0458(3) Uani 1 1 d . . . . .
N3 N 0.22087(18) 0.27738(16) 0.27419(14) 0.0586(4) Uani 1 1 d . . . . .
N4 N 0.0444(2) -0.09556(16) 0.58355(18) 0.0683(5) Uani 1 1 d . . . . .
C1 C 0.67161(18) 0.32354(16) 0.65046(16) 0.0404(4) Uani 1 1 d . . . . .
C2 C 0.82708(19) 0.39210(17) 0.74854(18) 0.0478(4) Uani 1 1 d . . . . .
H2 H 0.878109 0.468836 0.747067 0.057 Uiso 1 1 calc R . . . .
C3 C 0.90281(19) 0.34503(18) 0.84626(18) 0.0498(4) Uani 1 1 d . . . . .
H3 H 1.006158 0.390376 0.911650 0.060 Uiso 1 1 calc R . . . .
C4 C 0.82710(18) 0.22843(17) 0.85008(16) 0.0434(4) Uani 1 1 d . . . . .
C5 C 0.66959(18) 0.16037(15) 0.74848(16) 0.0403(4) Uani 1 1 d . . . . .
C6 C 0.5974(2) 0.04477(16) 0.75639(17) 0.0475(4) Uani 1 1 d . . . . .
C7 C 0.6720(2) 0.00046(19) 0.8565(2) 0.0595(5) Uani 1 1 d . . . . .
H7 H 0.619909 -0.075095 0.859331 0.071 Uiso 1 1 calc R . . . .
C8 C 0.8273(2) 0.0684(2) 0.9554(2) 0.0636(5) Uani 1 1 d . . . . .
H8 H 0.878491 0.037512 1.023498 0.076 Uiso 1 1 calc R . . . .
C9 C 0.9037(2) 0.1793(2) 0.95234(18) 0.0568(5) Uani 1 1 d . . . . .
H9 H 1.007297 0.223429 1.017986 0.068 Uiso 1 1 calc R . . . .
C10 C 0.3193(2) -0.01598(15) 0.66783(17) 0.0467(4) Uani 1 1 d . . . . .
C11 C 0.1722(2) -0.10125(17) 0.5708(2) 0.0586(5) Uani 1 1 d . . . . .
H11 H 0.163607 -0.162890 0.496167 0.070 Uiso 1 1 calc R . . . .
C12 C 0.2096(2) 0.08072(16) 0.78370(18) 0.0480(4) Uani 1 1 d . . . . .
C13 C 0.0633(2) -0.0038(2) 0.6923(2) 0.0625(5) Uani 1 1 d . . . . .
H13 H -0.023381 0.002519 0.705695 0.075 Uiso 1 1 calc R . . . .
C14 C 0.25638(18) 0.29731(16) 0.89579(16) 0.0414(4) Uani 1 1 d . . . . .
C15 C 0.31933(19) 0.39192(18) 1.02430(17) 0.0490(4) Uani 1 1 d . . . . .
H15 H 0.342577 0.369711 1.101682 0.059 Uiso 1 1 calc R . . . .
C16 C 0.22049(17) 0.32621(15) 0.78033(15) 0.0394(4) Uani 1 1 d . . . . .
H16 H 0.179511 0.262106 0.696548 0.047 Uiso 1 1 calc R . . . .
C17 C 0.34593(18) 0.51631(18) 1.03435(16) 0.0482(4) Uani 1 1 d . . . . .
H17 H 0.388329 0.578855 1.119381 0.058 Uiso 1 1 calc R . . . .
C18 C 0.24628(17) 0.45479(15) 0.78937(15) 0.0380(3) Uani 1 1 d . . . . .
C19 C 0.31027(17) 0.55210(16) 0.91790(16) 0.0424(4) Uani 1 1 d . . . . .
C20 C 0.3382(2) 0.68095(17) 0.92535(19) 0.0525(4) Uani 1 1 d . . . . .
H20 H 0.381347 0.744992 1.009500 0.063 Uiso 1 1 calc R . . . .
C21 C 0.3028(2) 0.71226(18) 0.8115(2) 0.0578(5) Uani 1 1 d . . . . .
H21 H 0.321905 0.797198 0.818216 0.069 Uiso 1 1 calc R . . . .
C22 C 0.2379(2) 0.61719(17) 0.68425(19) 0.0529(4) Uani 1 1 d . . . . .
H22 H 0.212864 0.638648 0.606304 0.063 Uiso 1 1 calc R . . . .
C23 C 0.21129(17) 0.49300(16) 0.67485(16) 0.0418(4) Uani 1 1 d . . . . .
C24 C 0.22237(18) 0.36529(14) 0.48385(15) 0.0378(3) Uani 1 1 d . . . . .
C25 C 0.1443(2) 0.30993(16) 0.34279(16) 0.0470(4) Uani 1 1 d . . . . .
H25 H 0.036564 0.295685 0.296176 0.056 Uiso 1 1 calc R . . . .
C26 C 0.3751(2) 0.29913(18) 0.34665(18) 0.0539(4) Uani 1 1 d . . . . .
H26 H 0.433874 0.278798 0.302207 0.065 Uiso 1 1 calc R . . . .
C27 C 0.44754(18) 0.35086(16) 0.48516(16) 0.0414(4) Uani 1 1 d . . . . .
C28 C 0.59261(18) 0.21033(16) 0.64809(15) 0.0410(4) Uani 1 1 d . . . . .
H28 H 0.489459 0.166662 0.581263 0.049 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3894(18) . ?
O1 C27 1.3750(19) . ?
O2 C23 1.4052(18) . ?
O2 C24 1.3562(18) . ?
O3 C12 1.375(2) . ?
O3 C14 1.393(2) . ?
O4 C6 1.412(2) . ?
O4 C10 1.357(2) . ?
N1 C24 1.3151(19) . ?
N1 C27 1.327(2) . ?
N2 C10 1.316(2) . ?
N2 C12 1.324(2) . ?
N3 C25 1.319(2) . ?
N3 C26 1.335(2) . ?
N4 C11 1.323(3) . ?
N4 C13 1.342(3) . ?
C1 C2 1.399(2) . ?
C1 C28 1.363(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.362(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.415(2) . ?
C4 C5 1.421(2) . ?
C4 C9 1.418(2) . ?
C5 C6 1.415(2) . ?
C5 C28 1.410(2) . ?
C6 C7 1.357(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.399(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.359(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(2) . ?
C14 C16 1.361(2) . ?
C15 H15 0.9300 . ?
C15 C17 1.362(3) . ?
C16 H16 0.9300 . ?
C16 C18 1.412(2) . ?
C17 H17 0.9300 . ?
C17 C19 1.414(2) . ?
C18 C19 1.420(2) . ?
C18 C23 1.410(2) . ?
C19 C20 1.419(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.359(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.397(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.362(2) . ?
C24 C25 1.392(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.365(2) . ?
C28 H28 0.9300 . ?

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
C27 O1 C1 119.31(12) . . ?
C24 O2 C23 118.47(12) . . ?
C12 O3 C14 116.93(12) . . ?
C10 O4 C6 118.15(13) . . ?
C24 N1 C27 114.90(13) . . ?
C10 N2 C12 115.55(15) . . ?
C25 N3 C26 116.81(15) . . ?
C11 N4 C13 117.11(17) . . ?
O1 C1 C2 114.12(15) . . ?
C28 C1 O1 123.39(14) . . ?
C28 C1 C2 122.44(15) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.16(16) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.21(16) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.37(15) . . ?
C3 C4 C9 121.79(16) . . ?
C9 C4 C5 119.84(17) . . ?
C6 C5 C4 116.71(15) . . ?
C28 C5 C4 119.79(15) . . ?
C28 C5 C6 123.49(15) . . ?
O4 C6 C5 118.11(15) . . ?
C7 C6 O4 119.26(17) . . ?
C7 C6 C5 122.51(17) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.03(19) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.24(18) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.65(18) . . ?
C8 C9 H9 119.7 . . ?
O4 C10 C11 117.45(16) . . ?
N2 C10 O4 119.80(15) . . ?
N2 C10 C11 122.76(18) . . ?
N4 C11 C10 120.71(18) . . ?
N4 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
N2 C12 O3 116.44(15) . . ?
N2 C12 C13 123.31(18) . . ?
C13 C12 O3 120.19(17) . . ?
N4 C13 C12 120.52(19) . . ?
N4 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
O3 C14 C15 114.84(14) . . ?
C16 C14 O3 123.19(14) . . ?
C16 C14 C15 121.93(16) . . ?
C14 C15 H15 120.3 . . ?
C17 C15 C14 119.42(16) . . ?
C17 C15 H15 120.3 . . ?
C14 C16 H16 120.4 . . ?
C14 C16 C18 119.15(14) . . ?
C18 C16 H16 120.4 . . ?
C15 C17 H17 119.4 . . ?
C15 C17 C19 121.21(15) . . ?
C19 C17 H17 119.4 . . ?
C16 C18 C19 120.02(15) . . ?
C23 C18 C16 122.86(14) . . ?
C23 C18 C19 117.12(15) . . ?
C17 C19 C18 118.26(16) . . ?
C17 C19 C20 122.48(15) . . ?
C20 C19 C18 119.25(16) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.06(16) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.18(18) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.75(18) . . ?
C23 C22 H22 120.1 . . ?
O2 C23 C18 118.63(14) . . ?
C22 C23 O2 118.54(15) . . ?
C22 C23 C18 122.63(16) . . ?
O2 C24 C25 116.68(14) . . ?
N1 C24 O2 120.49(13) . . ?
N1 C24 C25 122.83(15) . . ?
N3 C25 C24 120.99(15) . . ?
N3 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
N3 C26 H26 119.6 . . ?
N3 C26 C27 120.77(16) . . ?
C27 C26 H26 119.6 . . ?
N1 C27 O1 118.12(14) . . ?
N1 C27 C26 123.66(15) . . ?
C26 C27 O1 118.00(15) . . ?
C1 C28 C5 119.02(15) . . ?
C1 C28 H28 120.5 . . ?
C5 C28 H28 120.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
