# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2226405'
loop_
_audit_author_name
_audit_author_address
'Abraham Mensah'
;The Cambridge crystallographer data 
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H42 Cu3 I5 N4'
_chemical_formula_sum            'C28 H42 Cu3 I5 N4'
_chemical_formula_weight         1259.77
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1442(5)
_cell_length_b                   10.9745(6)
_cell_length_c                   17.6401(9)
_cell_angle_alpha                86.956(3)
_cell_angle_beta                 83.873(3)
_cell_angle_gamma                88.591(2)
_cell_volume                     1949.50(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.603
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1393
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22324
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.405
_diffrn_reflns_theta_max         24.405
_diffrn_reflns_theta_min         1.859
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4943
_reflns_number_total             6377
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         9.820
_refine_diff_density_min         -2.030
_refine_diff_density_rms         0.354
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0817
_refine_ls_restrained_S_all      1.085
_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)+(0.1554P)²+14.8653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2356
_refine_ls_wR_factor_ref         0.2512
_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.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C9(H9A,H9B), C10(H10A,H10B), C13(H13A,H13B),
 C16(H16A,H16B), C20(H20A,H20B), C24(H24A,H24B), C38(H38A,H38B), C51(H51A,H51B),
  C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C15(H15), C27(H27), C1(H1), C17(H17), C21(H21), C1AA(H1AA)
2.c Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C2AA(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I0AA I 0.75538(9) 0.24716(9) 0.21104(5) 0.0410(3) Uani 1 1 d . . . . .
I2 I 0.54366(9) -0.05165(9) 0.35438(6) 0.0445(3) Uani 1 1 d . . . . .
I3 I 0.98767(10) -0.03492(10) 0.30588(6) 0.0509(3) Uani 1 1 d . . . . .
I5 I 0.72454(14) -0.10380(11) 0.11544(6) 0.0607(3) Uani 1 1 d . . . . .
I6 I 0.80268(14) -0.37313(10) 0.30852(7) 0.0624(3) Uani 1 1 d . . . . .
Cu7 Cu 0.75955(19) 0.08235(18) 0.32616(11) 0.0455(5) Uani 1 1 d . . . . .
Cu8 Cu 0.61311(19) 0.04504(18) 0.21507(11) 0.0466(5) Uani 1 1 d . . . . .
Cu9 Cu 0.7829(3) -0.1439(2) 0.25471(14) 0.0814(8) Uani 1 1 d . . . . .
N2 N 0.2291(11) 0.2302(10) 0.1244(7) 0.036(3) Uani 1 1 d . . . . .
N3 N 0.7906(10) 0.3371(10) 0.5292(6) 0.030(2) Uani 1 1 d . . . . .
C4 C 0.8130(14) 0.4213(12) 0.5929(8) 0.037(3) Uani 1 1 d . . . . .
H4A H 0.901245 0.404354 0.607652 0.044 Uiso 1 1 calc R . . . .
H4B H 0.811557 0.504777 0.571914 0.044 Uiso 1 1 calc R . . . .
C5 C 0.6597(14) 0.3547(15) 0.5027(9) 0.045(4) Uani 1 1 d . . . . .
H5A H 0.646606 0.439542 0.486293 0.054 Uiso 1 1 calc R . . . .
H5B H 0.591588 0.333869 0.543853 0.054 Uiso 1 1 calc R . . . .
N6 N 0.4319(12) 0.1210(10) 0.1748(6) 0.037(3) Uani 1 1 d . . . . .
C7 C 0.7434(19) 0.3368(16) 0.7264(10) 0.058(5) Uani 1 1 d . . . . .
H7 H 0.818789 0.286570 0.723440 0.069 Uiso 1 1 calc R . . . .
N8 N 0.7696(11) 0.1982(10) 0.4194(7) 0.038(3) Uani 1 1 d . . . . .
C9 C 0.3554(13) 0.2644(13) 0.0744(8) 0.036(3) Uani 1 1 d . . . . .
H9A H 0.346255 0.248743 0.021652 0.043 Uiso 1 1 calc R . . . .
H9B H 0.372074 0.350523 0.077513 0.043 Uiso 1 1 calc R . . . .
C10 C 0.788(2) 0.1254(14) 0.4912(9) 0.056(5) Uani 1 1 d . . . . .
H10A H 0.863013 0.069654 0.482110 0.068 Uiso 1 1 calc R . . . .
H10B H 0.709749 0.077103 0.506177 0.068 Uiso 1 1 calc R . . . .
C11 C 0.7174(15) 0.4137(13) 0.6635(8) 0.041(3) Uani 1 1 d . . . . .
C12 C 0.5509(19) 0.4107(16) 0.7993(10) 0.059(5) Uani 1 1 d . . . . .
C13 C 0.3700(15) 0.2067(15) 0.2310(8) 0.045(4) Uani 1 1 d . . . . .
H13A H 0.431397 0.270922 0.237032 0.054 Uiso 1 1 calc R . . . .
H13B H 0.350073 0.163488 0.280123 0.054 Uiso 1 1 calc R . . . .
C14 C 0.5265(17) 0.4885(16) 0.7327(10) 0.054(4) Uani 1 1 d . . . . .
H14 H 0.451407 0.538991 0.734100 0.065 Uiso 1 1 calc R . . . .
C15 C 0.6094(16) 0.4879(14) 0.6710(11) 0.052(4) Uani 1 1 d . . . . .
H15 H 0.593355 0.541209 0.630157 0.062 Uiso 1 1 calc R . . . .
C16 C 0.8951(15) 0.3660(15) 0.4647(9) 0.047(4) Uani 1 1 d . . . . .
H16A H 0.982206 0.357099 0.482597 0.057 Uiso 1 1 calc R . . . .
H16B H 0.883921 0.449706 0.445652 0.057 Uiso 1 1 calc R . . . .
C20 C 0.6498(15) 0.2728(18) 0.4358(9) 0.053(4) Uani 1 1 d . . . . .
H20A H 0.574470 0.219830 0.447803 0.064 Uiso 1 1 calc R . . . .
H20B H 0.634513 0.323400 0.390681 0.064 Uiso 1 1 calc R . . . .
C24 C 0.8843(15) 0.2792(14) 0.4006(9) 0.045(4) Uani 1 1 d . . . . .
H24A H 0.874076 0.326264 0.353357 0.054 Uiso 1 1 calc R . . . .
H24B H 0.965076 0.230178 0.393035 0.054 Uiso 1 1 calc R . . . .
C27 C 0.661(2) 0.3355(16) 0.7904(9) 0.058(5) Uani 1 1 d . . . . .
H27 H 0.677837 0.281228 0.830552 0.070 Uiso 1 1 calc R . . . .
C38 C 0.4694(15) 0.1890(17) 0.1017(10) 0.054(4) Uani 1 1 d . . . . .
H38A H 0.500437 0.131819 0.063339 0.065 Uiso 1 1 calc R . . . .
H38B H 0.541966 0.242449 0.107652 0.065 Uiso 1 1 calc R . . . .
C51 C 0.1066(14) 0.2870(14) 0.0908(9) 0.046(4) Uani 1 1 d . . . . .
H51A H 0.098894 0.252325 0.042098 0.055 Uiso 1 1 calc R . . . .
H51B H 0.028025 0.265484 0.124693 0.055 Uiso 1 1 calc R . . . .
C1 C 0.1723(15) 0.4785(16) 0.0124(9) 0.049(4) Uani 1 1 d . . . . .
H1 H 0.208109 0.429677 -0.026471 0.059 Uiso 1 1 calc R . . . .
C2 C 0.2418(15) 0.2629(14) 0.2041(9) 0.046(4) Uani 1 1 d . . . . .
H2A H 0.166079 0.233118 0.237531 0.056 Uiso 1 1 calc R . . . .
H2B H 0.243099 0.350974 0.206384 0.056 Uiso 1 1 calc R . . . .
C3 C 0.2166(16) 0.0938(13) 0.1229(10) 0.045(4) Uani 1 1 d . . . . .
H3A H 0.220627 0.069647 0.070641 0.055 Uiso 1 1 calc R . . . .
H3B H 0.132313 0.068600 0.149621 0.055 Uiso 1 1 calc R . . . .
C6 C 0.3337(18) 0.0321(15) 0.1629(12) 0.062(5) Uani 1 1 d . . . . .
H6A H 0.299353 -0.005819 0.211752 0.074 Uiso 1 1 calc R . . . .
H6B H 0.374972 -0.031177 0.131602 0.074 Uiso 1 1 calc R . . . .
C8 C 0.1112(14) 0.4261(13) 0.0792(8) 0.039(3) Uani 1 1 d . . . . .
C17 C 0.0511(15) 0.4992(16) 0.1348(10) 0.049(4) Uani 1 1 d . . . . .
H17 H 0.008450 0.464425 0.179731 0.059 Uiso 1 1 calc R . . . .
C19 C 0.8111(18) 0.2053(12) 0.5552(9) 0.048(4) Uani 1 1 d . . . . .
H19A H 0.900762 0.192392 0.568792 0.057 Uiso 1 1 calc R . . . .
H19B H 0.749825 0.184786 0.599796 0.057 Uiso 1 1 calc R . . . .
C21 C 0.1801(16) 0.6046(16) 0.0033(10) 0.053(4) Uani 1 1 d . . . . .
H21 H 0.225754 0.639361 -0.040768 0.064 Uiso 1 1 calc R . . . .
C0AA C 0.126(3) 0.818(2) 0.0453(15) 0.089(7) Uani 1 1 d . . . . .
H0AA H 0.055784 0.845691 0.016047 0.134 Uiso 1 1 calc GR . . . .
H0AB H 0.209988 0.840082 0.017875 0.134 Uiso 1 1 calc GR . . . .
H0AC H 0.116415 0.855685 0.093538 0.134 Uiso 1 1 calc GR . . . .
C2AA C 0.459(3) 0.422(2) 0.8746(13) 0.101(9) Uani 1 1 d . . . . .
H2AA H 0.496070 0.478084 0.905953 0.151 Uiso 1 1 calc GR . . . .
H2AB H 0.452137 0.342977 0.901227 0.151 Uiso 1 1 calc GR . . . .
H2AC H 0.373033 0.450188 0.863417 0.151 Uiso 1 1 calc GR . . . .
C1AA C 0.0553(18) 0.6258(16) 0.1228(11) 0.058(4) Uani 1 1 d . . . . .
H1AA H 0.011831 0.674726 0.159418 0.069 Uiso 1 1 calc R . . . .
C18 C 0.1214(17) 0.6801(16) 0.0586(11) 0.057(5) Uani 1 1 d . . . . .


_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
I0AA Cu7 2.650(2) . ?
I0AA Cu8 2.670(2) . ?
I2 Cu7 2.656(2) . ?
I2 Cu8 2.656(2) . ?
I2 Cu9 3.027(3) . ?
I3 Cu7 2.620(2) . ?
I3 Cu9 2.683(3) . ?
I5 Cu8 2.612(2) . ?
I5 Cu9 2.601(3) . ?
I6 Cu9 2.652(3) . ?
Cu7 Cu8 2.637(3) . ?
Cu7 Cu9 2.837(3) . ?
Cu7 N8 2.144(12) . ?
Cu8 Cu9 2.772(3) . ?
Cu8 N6 2.173(12) . ?
N2 C9 1.519(17) . ?
N2 C51 1.538(19) . ?
N2 C2 1.49(2) . ?
N2 C3 1.507(18) . ?
N3 C4 1.530(17) . ?
N3 C5 1.460(16) . ?
N3 C16 1.496(18) . ?
N3 C19 1.510(17) . ?
C4 C11 1.49(2) . ?
C5 C20 1.53(2) . ?
N6 C13 1.483(19) . ?
N6 C38 1.473(19) . ?
N6 C6 1.45(2) . ?
C7 C11 1.40(2) . ?
C7 C27 1.33(3) . ?
N8 C10 1.488(18) . ?
N8 C20 1.461(19) . ?
N8 C24 1.480(17) . ?
C9 C38 1.51(2) . ?
C10 C19 1.51(2) . ?
C11 C15 1.35(2) . ?
C12 C14 1.45(3) . ?
C12 C27 1.37(3) . ?
C12 C2AA 1.55(3) . ?
C13 C2 1.54(2) . ?
C14 C15 1.30(2) . ?
C16 C24 1.53(2) . ?
C51 C8 1.53(2) . ?
C1 C8 1.38(2) . ?
C1 C21 1.39(2) . ?
C3 C6 1.57(2) . ?
C8 C17 1.38(2) . ?
C17 C1AA 1.40(2) . ?
C21 C18 1.39(3) . ?
C0AA C18 1.52(3) . ?
C1AA C18 1.37(3) . ?

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
Cu7 I0AA Cu8 59.42(6) . . ?
Cu7 I2 Cu9 59.47(7) . . ?
Cu8 I2 Cu7 59.52(6) . . ?
Cu8 I2 Cu9 57.94(6) . . ?
Cu7 I3 Cu9 64.68(8) . . ?
Cu9 I5 Cu8 64.24(8) . . ?
I0AA Cu7 I2 115.19(7) . . ?
I0AA Cu7 Cu9 104.07(8) . . ?
I2 Cu7 Cu9 66.79(9) . . ?
I3 Cu7 I0AA 106.66(7) . . ?
I3 Cu7 I2 117.07(8) . . ?
I3 Cu7 Cu8 110.96(8) . . ?
I3 Cu7 Cu9 58.73(8) . . ?
Cu8 Cu7 I0AA 60.66(6) . . ?
Cu8 Cu7 I2 60.23(6) . . ?
Cu8 Cu7 Cu9 60.72(8) . . ?
N8 Cu7 I0AA 100.7(3) . . ?
N8 Cu7 I2 108.6(3) . . ?
N8 Cu7 I3 107.1(3) . . ?
N8 Cu7 Cu8 141.0(3) . . ?
N8 Cu7 Cu9 154.3(3) . . ?
I0AA Cu8 Cu9 105.34(9) . . ?
I2 Cu8 I0AA 114.53(7) . . ?
I2 Cu8 Cu9 67.76(8) . . ?
I5 Cu8 I0AA 109.63(8) . . ?
I5 Cu8 I2 116.25(8) . . ?
I5 Cu8 Cu7 113.37(9) . . ?
I5 Cu8 Cu9 57.67(7) . . ?
Cu7 Cu8 I0AA 59.91(6) . . ?
Cu7 Cu8 I2 60.25(6) . . ?
Cu7 Cu8 Cu9 63.22(8) . . ?
N6 Cu8 I0AA 100.0(3) . . ?
N6 Cu8 I2 105.9(3) . . ?
N6 Cu8 I5 109.0(3) . . ?
N6 Cu8 Cu7 137.1(3) . . ?
N6 Cu8 Cu9 154.2(3) . . ?
I3 Cu9 I2 103.88(9) . . ?
I3 Cu9 Cu7 56.59(7) . . ?
I3 Cu9 Cu8 105.13(10) . . ?
I5 Cu9 I2 105.05(10) . . ?
I5 Cu9 I3 121.57(12) . . ?
I5 Cu9 I6 118.41(11) . . ?
I5 Cu9 Cu7 107.47(9) . . ?
I5 Cu9 Cu8 58.09(7) . . ?
I6 Cu9 I2 101.51(10) . . ?
I6 Cu9 I3 103.73(10) . . ?
I6 Cu9 Cu7 132.79(11) . . ?
I6 Cu9 Cu8 146.09(15) . . ?
Cu7 Cu9 I2 53.75(7) . . ?
Cu8 Cu9 I2 54.29(7) . . ?
Cu8 Cu9 Cu7 56.06(7) . . ?
C9 N2 C51 110.9(10) . . ?
C2 N2 C9 109.0(10) . . ?
C2 N2 C51 114.2(11) . . ?
C2 N2 C3 108.9(11) . . ?
C3 N2 C9 107.0(11) . . ?
C3 N2 C51 106.5(11) . . ?
C5 N3 C4 112.6(11) . . ?
C5 N3 C16 109.5(11) . . ?
C5 N3 C19 110.1(11) . . ?
C16 N3 C4 106.7(10) . . ?
C16 N3 C19 107.3(11) . . ?
C19 N3 C4 110.4(10) . . ?
C11 C4 N3 117.3(11) . . ?
N3 C5 C20 108.9(12) . . ?
C13 N6 Cu8 108.8(8) . . ?
C38 N6 Cu8 107.3(9) . . ?
C38 N6 C13 109.1(13) . . ?
C6 N6 Cu8 115.1(10) . . ?
C6 N6 C13 107.9(13) . . ?
C6 N6 C38 108.5(13) . . ?
C27 C7 C11 120.2(17) . . ?
C10 N8 Cu7 111.2(9) . . ?
C20 N8 Cu7 113.3(9) . . ?
C20 N8 C10 106.1(13) . . ?
C20 N8 C24 109.1(13) . . ?
C24 N8 Cu7 108.3(9) . . ?
C24 N8 C10 108.8(12) . . ?
C38 C9 N2 108.7(11) . . ?
N8 C10 C19 111.9(12) . . ?
C7 C11 C4 120.9(15) . . ?
C15 C11 C4 120.9(15) . . ?
C15 C11 C7 117.9(16) . . ?
C14 C12 C2AA 120(2) . . ?
C27 C12 C14 115.5(16) . . ?
C27 C12 C2AA 125(2) . . ?
N6 C13 C2 110.3(12) . . ?
C15 C14 C12 120.3(17) . . ?
C14 C15 C11 123.3(17) . . ?
N3 C16 C24 109.6(11) . . ?
N8 C20 C5 112.2(12) . . ?
N8 C24 C16 110.7(12) . . ?
C7 C27 C12 122.7(17) . . ?
N6 C38 C9 112.4(12) . . ?
C8 C51 N2 113.5(11) . . ?
C8 C1 C21 119.6(16) . . ?
N2 C2 C13 110.2(12) . . ?
N2 C3 C6 108.1(12) . . ?
N6 C6 C3 110.9(12) . . ?
C1 C8 C51 119.9(14) . . ?
C1 C8 C17 119.9(15) . . ?
C17 C8 C51 120.1(13) . . ?
C8 C17 C1AA 119.3(15) . . ?
C10 C19 N3 108.9(12) . . ?
C1 C21 C18 121.5(15) . . ?
C18 C1AA C17 121.9(18) . . ?
C21 C18 C0AA 120.2(18) . . ?
C1AA C18 C21 117.7(16) . . ?
C1AA C18 C0AA 122(2) . . ?

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
Cu7 N8 C10 C19 173.4(12) . . . . ?
Cu7 N8 C20 C5 -180.0(11) . . . . ?
Cu7 N8 C24 C16 179.0(10) . . . . ?
Cu8 N6 C13 C2 179.6(10) . . . . ?
Cu8 N6 C38 C9 -170.1(11) . . . . ?
Cu8 N6 C6 C3 -171.8(11) . . . . ?
N2 C9 C38 N6 -9.5(18) . . . . ?
N2 C51 C8 C1 87.2(17) . . . . ?
N2 C51 C8 C17 -94.5(16) . . . . ?
N2 C3 C6 N6 -11.8(19) . . . . ?
N3 C4 C11 C7 93.0(17) . . . . ?
N3 C4 C11 C15 -92.7(16) . . . . ?
N3 C5 C20 N8 2.1(19) . . . . ?
N3 C16 C24 N8 3.3(18) . . . . ?
C4 N3 C5 C20 176.4(12) . . . . ?
C4 N3 C16 C24 176.5(12) . . . . ?
C4 N3 C19 C10 179.8(13) . . . . ?
C4 C11 C15 C14 -176.8(15) . . . . ?
C5 N3 C4 C11 57.6(16) . . . . ?
C5 N3 C16 C24 -61.4(16) . . . . ?
C5 N3 C19 C10 54.9(17) . . . . ?
N6 C13 C2 N2 -8.9(17) . . . . ?
C7 C11 C15 C14 -2(2) . . . . ?
N8 C10 C19 N3 7(2) . . . . ?
C9 N2 C51 C8 -57.0(16) . . . . ?
C9 N2 C2 C13 -52.8(15) . . . . ?
C9 N2 C3 C6 65.9(15) . . . . ?
C10 N8 C20 C5 57.8(17) . . . . ?
C10 N8 C24 C16 -60.0(17) . . . . ?
C11 C7 C27 C12 -3(3) . . . . ?
C12 C14 C15 C11 3(3) . . . . ?
C13 N6 C38 C9 -52.3(17) . . . . ?
C13 N6 C6 C3 66.5(17) . . . . ?
C14 C12 C27 C7 3(3) . . . . ?
C16 N3 C4 C11 177.8(13) . . . . ?
C16 N3 C5 C20 57.9(16) . . . . ?
C16 N3 C19 C10 -64.3(16) . . . . ?
C20 N8 C10 C19 -63.1(18) . . . . ?
C20 N8 C24 C16 55.3(16) . . . . ?
C24 N8 C10 C19 54.2(19) . . . . ?
C24 N8 C20 C5 -59.3(17) . . . . ?
C27 C7 C11 C4 176.7(15) . . . . ?
C27 C7 C11 C15 2(2) . . . . ?
C27 C12 C14 C15 -3(2) . . . . ?
C38 N6 C13 C2 62.8(16) . . . . ?
C38 N6 C6 C3 -51.6(18) . . . . ?
C51 N2 C9 C38 -170.0(13) . . . . ?
C51 N2 C2 C13 -177.4(12) . . . . ?
C51 N2 C3 C6 -175.4(13) . . . . ?
C51 C8 C17 C1AA -179.4(14) . . . . ?
C1 C8 C17 C1AA -1(2) . . . . ?
C1 C21 C18 C0AA -177.2(16) . . . . ?
C1 C21 C18 C1AA 0(2) . . . . ?
C2 N2 C9 C38 63.5(15) . . . . ?
C2 N2 C51 C8 66.6(15) . . . . ?
C2 N2 C3 C6 -51.8(15) . . . . ?
C3 N2 C9 C38 -54.2(15) . . . . ?
C3 N2 C51 C8 -173.1(12) . . . . ?
C3 N2 C2 C13 63.6(15) . . . . ?
C6 N6 C13 C2 -54.9(16) . . . . ?
C6 N6 C38 C9 65.0(18) . . . . ?
C8 C1 C21 C18 -3(2) . . . . ?
C8 C17 C1AA C18 -2(2) . . . . ?
C17 C1AA C18 C21 3(2) . . . . ?
C17 C1AA C18 C0AA -179.9(17) . . . . ?
C19 N3 C4 C11 -65.9(16) . . . . ?
C19 N3 C5 C20 -59.9(16) . . . . ?
C19 N3 C16 C24 58.1(15) . . . . ?
C21 C1 C8 C51 -177.7(14) . . . . ?
C21 C1 C8 C17 4(2) . . . . ?
C2AA C12 C14 C15 174.0(17) . . . . ?
C2AA C12 C27 C7 -173.9(18) . . . . ?

_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 0.247 0.217 0.465 78.2 69.5 ?
2 -0.247 0.783 0.535 78.2 68.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2226425'
loop_
_audit_author_name
_audit_author_address
'Abraham Mensah'
;Jiangsu University Of Science and Technology
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_audit_creation_date             2022-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H36 Cu2 F2 I4 N4'
_chemical_formula_sum            'C26 H36 Cu2 F2 I4 N4'
_chemical_formula_weight         1077.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6992(12)
_cell_length_b                   16.7737(12)
_cell_length_c                   12.7912(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.856(4)
_cell_angle_gamma                90
_cell_volume                     3206.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5629
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.62
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.213
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.1550
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29533
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3458
_reflns_number_total             7040
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.061
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      0.784
_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)+(0.0063P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0587
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C28(H28A,H28B), C46(H46A,H46B), C48(H48A,
 H48B), C12(H12A,H12B), C18(H18A,H18B), C1(H1A,H1B), C8(H8A,H8B), C9(H9A,H9B),
 C16(H16A,H16B), C19(H19A,H19B), C21(H21A,H21B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C3(H3), C13(H13), C17(H17), C4(H4), C15(H15), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.04490(3) 0.35812(2) 0.37646(3) 0.03265(13) Uani 1 1 d . . . . .
I2 I -0.08539(3) 0.41372(2) 0.05115(3) 0.03778(13) Uani 1 1 d . . . . .
I3 I 0.19008(3) 0.45669(2) 0.70994(3) 0.03822(13) Uani 1 1 d . . . . .
I4 I 0.34183(3) 0.42857(3) 0.48360(3) 0.04486(14) Uani 1 1 d . . . . .
Cu5 Cu -0.05334(6) 0.47785(4) 0.24322(6) 0.0434(2) Uani 1 1 d . . . . .
Cu6 Cu 0.19834(6) 0.38123(4) 0.53042(6) 0.0395(2) Uani 1 1 d . . . . .
N2 N 0.1715(3) 0.6733(3) 0.3679(4) 0.0276(13) Uani 1 1 d . . . . .
N8 N 0.0460(3) 0.5703(2) 0.2935(4) 0.0257(13) Uani 1 1 d . . . . .
C20 C 0.1295(4) 0.5434(3) 0.2776(5) 0.0343(17) Uani 1 1 d . . . . .
H20A H 0.120122 0.534981 0.199818 0.041 Uiso 1 1 calc R . . . .
H20B H 0.146658 0.492804 0.314754 0.041 Uiso 1 1 calc R . . . .
C22 C 0.0979(4) 0.7084(3) 0.2801(5) 0.0434(18) Uani 1 1 d . . . . .
H22A H 0.120141 0.726113 0.221114 0.052 Uiso 1 1 calc R . . . .
H22B H 0.074980 0.754651 0.308389 0.052 Uiso 1 1 calc R . . . .
C28 C 0.2042(4) 0.6026(3) 0.3208(6) 0.048(2) Uani 1 1 d . . . . .
H28A H 0.252953 0.577597 0.377020 0.058 Uiso 1 1 calc R . . . .
H28B H 0.226736 0.619529 0.261708 0.058 Uiso 1 1 calc R . . . .
C46 C 0.0220(4) 0.6482(3) 0.2350(5) 0.0357(17) Uani 1 1 d . . . . .
H46A H -0.032765 0.668514 0.245243 0.043 Uiso 1 1 calc R . . . .
H46B H 0.011851 0.640650 0.156964 0.043 Uiso 1 1 calc R . . . .
C48 C 0.2470(4) 0.7313(3) 0.4178(5) 0.0448(19) Uani 1 1 d . . . . .
H48A H 0.286924 0.707587 0.483814 0.054 Uiso 1 1 calc R . . . .
H48B H 0.221768 0.778995 0.439544 0.054 Uiso 1 1 calc R . . . .
C7 C 0.3720(4) -0.0130(3) 0.6395(5) 0.0289(16) Uani 1 1 d . . . . .
C12 C 0.2917(4) 0.0233(3) 0.6622(4) 0.0284(16) Uani 1 1 d . . . . .
H12A H 0.300128 0.018722 0.740280 0.034 Uiso 1 1 calc R . . . .
H12B H 0.239732 -0.008503 0.624503 0.034 Uiso 1 1 calc R . . . .
C18 C 0.3475(4) 0.1634(3) 0.6852(5) 0.0336(17) Uani 1 1 d . . . . .
H18A H 0.397581 0.152664 0.657915 0.040 Uiso 1 1 calc R . . . .
H18B H 0.366627 0.153734 0.763743 0.040 Uiso 1 1 calc R . . . .
C1 C 0.1915(4) 0.1350(3) 0.6639(5) 0.0308(16) Uani 1 1 d . . . . .
H1A H 0.206580 0.133412 0.743317 0.037 Uiso 1 1 calc R . . . .
H1B H 0.141694 0.099045 0.633201 0.037 Uiso 1 1 calc R . . . .
N1 N 0.2707(3) 0.1094(2) 0.6295(4) 0.0239(12) Uani 1 1 d . . . . .
C6 C 0.4335(5) -0.0902(3) 0.5208(5) 0.0362(18) Uani 1 1 d . . . . .
H6 H 0.427237 -0.116673 0.454966 0.043 Uiso 1 1 calc R . . . .
C2 C 0.4543(5) -0.0136(3) 0.7178(5) 0.0352(17) Uani 1 1 d . . . . .
H2 H 0.461843 0.011733 0.784716 0.042 Uiso 1 1 calc R . . . .
C8 C 0.3175(4) 0.2502(3) 0.6618(5) 0.0353(17) Uani 1 1 d . . . . .
H8A H 0.314262 0.274843 0.729048 0.042 Uiso 1 1 calc R . . . .
H8B H 0.361747 0.278967 0.637698 0.042 Uiso 1 1 calc R . . . .
C9 C 0.2472(4) 0.1194(3) 0.5085(4) 0.0343(18) Uani 1 1 d . . . . .
H9A H 0.192698 0.090473 0.471933 0.041 Uiso 1 1 calc R . . . .
H9B H 0.294871 0.099045 0.482483 0.041 Uiso 1 1 calc R . . . .
C10 C 0.5133(5) -0.0886(4) 0.6008(6) 0.0375(18) Uani 1 1 d . . . . .
C3 C 0.5253(5) -0.0512(4) 0.6986(6) 0.0453(19) Uani 1 1 d . . . . .
H3 H 0.581077 -0.051249 0.751811 0.054 Uiso 1 1 calc R . . . .
C13 C 0.3616(4) -0.0519(3) 0.5388(5) 0.0364(17) Uani 1 1 d . . . . .
H13 H 0.306272 -0.051818 0.484618 0.044 Uiso 1 1 calc R . . . .
C16 C 0.2336(4) 0.2101(3) 0.4834(5) 0.0396(18) Uani 1 1 d . . . . .
H16A H 0.282065 0.229513 0.458104 0.048 Uiso 1 1 calc R . . . .
H16B H 0.178107 0.217869 0.424532 0.048 Uiso 1 1 calc R . . . .
C17 C 0.3304(5) 0.8482(4) 0.2148(5) 0.051(2) Uani 1 1 d . . . . .
H17 H 0.315955 0.894789 0.173900 0.061 Uiso 1 1 calc R . . . .
C4 C 0.2796(5) 0.8227(4) 0.2792(6) 0.0459(19) Uani 1 1 d . . . . .
H4 H 0.228996 0.851572 0.278830 0.055 Uiso 1 1 calc R . . . .
C19 C 0.1655(4) 0.2200(3) 0.6223(5) 0.0364(17) Uani 1 1 d . . . . .
H19A H 0.107881 0.218806 0.565764 0.044 Uiso 1 1 calc R . . . .
H19B H 0.159326 0.252430 0.682427 0.044 Uiso 1 1 calc R . . . .
C5 C 0.3017(5) 0.7557(4) 0.3438(5) 0.0372(18) Uani 1 1 d . . . . .
F1 F 0.5816(3) -0.1288(2) 0.5812(3) 0.0683(12) Uani 1 1 d . . . . .
N3 N 0.2308(3) 0.2566(2) 0.5781(4) 0.0247(12) Uani 1 1 d . . . . .
F3 F 0.4513(3) 0.8257(3) 0.1478(3) 0.0956(16) Uani 1 1 d . . . . .
C11 C 0.4011(6) 0.8042(6) 0.2126(7) 0.065(3) Uani 1 1 d . . . . .
C15 C 0.3760(5) 0.7134(4) 0.3408(6) 0.059(2) Uani 1 1 d . . . . .
H15 H 0.391687 0.667665 0.383483 0.071 Uiso 1 1 calc R . . . .
C21 C 0.0614(4) 0.5862(3) 0.4116(4) 0.0354(18) Uani 1 1 d . . . . .
H21A H 0.075798 0.536467 0.451951 0.042 Uiso 1 1 calc R . . . .
H21B H 0.006781 0.606814 0.421781 0.042 Uiso 1 1 calc R . . . .
C23 C 0.4275(5) 0.7364(5) 0.2775(8) 0.070(3) Uani 1 1 d . . . . .
H23 H 0.478349 0.707894 0.277579 0.084 Uiso 1 1 calc R . . . .
C14 C 0.1364(5) 0.6452(4) 0.4578(5) 0.059(2) Uani 1 1 d . . . . .
H14A H 0.114366 0.690224 0.489524 0.071 Uiso 1 1 calc R . . . .
H14B H 0.184057 0.620023 0.515293 0.071 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
I1 Cu5 2.7756(9) . ?
I1 Cu6 2.6311(10) . ?
I2 Cu5 2.5862(8) . ?
I3 Cu5 2.6385(8) 3_566 ?
I3 Cu6 2.6599(8) . ?
I4 Cu6 2.6250(9) . ?
Cu5 N8 2.154(4) . ?
Cu6 N3 2.193(4) . ?
N2 C22 1.466(7) . ?
N2 C28 1.490(6) . ?
N2 C48 1.515(7) . ?
N2 C14 1.496(6) . ?
N8 C20 1.458(6) . ?
N8 C46 1.496(6) . ?
N8 C21 1.478(6) . ?
C20 C28 1.507(7) . ?
C22 C46 1.534(7) . ?
C48 C5 1.516(7) . ?
C7 C12 1.505(7) . ?
C7 C2 1.371(8) . ?
C7 C13 1.408(7) . ?
C12 N1 1.512(6) . ?
C18 N1 1.501(6) . ?
C18 C8 1.531(7) . ?
C1 N1 1.502(6) . ?
C1 C19 1.534(6) . ?
N1 C9 1.487(6) . ?
C6 C10 1.354(8) . ?
C6 C13 1.378(7) . ?
C2 C3 1.367(7) . ?
C8 N3 1.456(7) . ?
C9 C16 1.555(6) . ?
C10 C3 1.360(7) . ?
C10 F1 1.354(7) . ?
C16 N3 1.452(6) . ?
C17 C4 1.377(8) . ?
C17 C11 1.340(10) . ?
C4 C5 1.374(8) . ?
C19 N3 1.450(6) . ?
C5 C15 1.376(8) . ?
F3 C11 1.356(7) . ?
C11 C23 1.394(10) . ?
C15 C23 1.364(8) . ?
C21 C14 1.513(8) . ?

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
Cu6 I1 Cu5 124.18(3) . . ?
Cu5 I3 Cu6 130.73(3) 3_566 . ?
I2 Cu5 I1 101.07(3) . . ?
I2 Cu5 I3 117.00(4) . 3_566 ?
I3 Cu5 I1 119.95(3) 3_566 . ?
N8 Cu5 I1 97.02(13) . . ?
N8 Cu5 I2 119.70(11) . . ?
N8 Cu5 I3 101.41(12) . 3_566 ?
I1 Cu6 I3 116.13(3) . . ?
I4 Cu6 I1 121.78(3) . . ?
I4 Cu6 I3 108.99(3) . . ?
N3 Cu6 I1 98.56(14) . . ?
N3 Cu6 I3 106.39(12) . . ?
N3 Cu6 I4 102.09(13) . . ?
C22 N2 C28 107.4(5) . . ?
C22 N2 C48 113.2(4) . . ?
C22 N2 C14 109.0(5) . . ?
C28 N2 C48 111.1(5) . . ?
C28 N2 C14 108.3(5) . . ?
C14 N2 C48 107.7(4) . . ?
C20 N8 Cu5 109.6(3) . . ?
C20 N8 C46 107.5(4) . . ?
C20 N8 C21 109.1(5) . . ?
C46 N8 Cu5 115.5(4) . . ?
C21 N8 Cu5 108.1(3) . . ?
C21 N8 C46 106.9(4) . . ?
N8 C20 C28 112.1(4) . . ?
N2 C22 C46 111.2(5) . . ?
N2 C28 C20 110.3(5) . . ?
N8 C46 C22 109.8(5) . . ?
N2 C48 C5 115.5(5) . . ?
C2 C7 C12 121.3(6) . . ?
C2 C7 C13 118.9(6) . . ?
C13 C7 C12 119.6(6) . . ?
C7 C12 N1 117.2(4) . . ?
N1 C18 C8 109.1(5) . . ?
N1 C1 C19 108.7(4) . . ?
C18 N1 C12 111.7(4) . . ?
C18 N1 C1 107.8(4) . . ?
C1 N1 C12 108.8(4) . . ?
C9 N1 C12 111.0(4) . . ?
C9 N1 C18 109.4(4) . . ?
C9 N1 C1 108.0(4) . . ?
C10 C6 C13 118.7(6) . . ?
C3 C2 C7 120.7(6) . . ?
N3 C8 C18 112.1(5) . . ?
N1 C9 C16 107.4(4) . . ?
C6 C10 C3 122.6(7) . . ?
C6 C10 F1 116.9(6) . . ?
F1 C10 C3 120.4(7) . . ?
C10 C3 C2 119.2(6) . . ?
C6 C13 C7 119.9(6) . . ?
N3 C16 C9 113.0(4) . . ?
C11 C17 C4 118.5(7) . . ?
C5 C4 C17 121.9(7) . . ?
N3 C19 C1 112.6(5) . . ?
C4 C5 C48 120.6(7) . . ?
C4 C5 C15 117.7(6) . . ?
C15 C5 C48 121.7(7) . . ?
C8 N3 Cu6 111.1(3) . . ?
C16 N3 Cu6 110.1(3) . . ?
C16 N3 C8 108.2(5) . . ?
C19 N3 Cu6 112.3(3) . . ?
C19 N3 C8 107.2(4) . . ?
C19 N3 C16 107.7(4) . . ?
C17 C11 F3 120.5(9) . . ?
C17 C11 C23 122.2(8) . . ?
F3 C11 C23 117.3(9) . . ?
C23 C15 C5 122.2(7) . . ?
N8 C21 C14 112.4(4) . . ?
C15 C23 C11 117.5(8) . . ?
N2 C14 C21 109.4(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2226406'
loop_
_audit_author_name
_audit_author_address
'Abraham Mensah'
;The Cambridge crystallographer data 
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_audit_creation_date             2022-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H36 Br2 Cu2 I4 N4'
_chemical_formula_sum            'C26 H36 Br2 Cu2 I4 N4'
_chemical_formula_weight         1199.09
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.3175(4)
_cell_length_b                   16.9139(5)
_cell_length_c                   12.8313(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.318(2)
_cell_angle_gamma                90
_cell_volume                     3380.80(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2526
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.56
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.298
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1406
_diffrn_reflns_av_unetI/netI     0.1791
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         2.053
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3472
_reflns_number_total             7693
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.709
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.674
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      0.674
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C5(H5a,H5b), C15(H15a,H15b), C21(H21a,H21b), C34(H34a,H34b),
 C40(H40a,H40b), C46(H46a,H46b), C60(H60a,H60b), C3(H3a,H3b), C11(H11a,H11b),
 C7(H7a,H7b), C9(H9a,H9b), C19(H19a,H19b), C17(H17a,H17b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C35(H35), C14(H14), C8(H8), C12(H12), C1(H1), C10(H10), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.45802(3) 0.63709(3) 0.62193(4) 0.03383(15) Uani 1 1 d . . . . .
I2 I 0.57958(3) 0.58700(3) 0.94418(4) 0.03789(16) Uani 1 1 d . . . . .
I3 I 0.68200(3) 0.45252(3) 0.71148(4) 0.03800(16) Uani 1 1 d . . . . .
I4 I 0.17230(4) 0.57474(4) 0.52022(4) 0.04458(17) Uani 1 1 d . . . . .
Cu5 Cu 0.55014(7) 0.51943(6) 0.75440(8) 0.0442(3) Uani 1 1 d . . . . .
Cu6 Cu 0.31019(6) 0.61793(6) 0.46992(8) 0.0401(3) Uani 1 1 d . . . . .
Br7 Br -0.07420(6) 1.14926(7) 0.42954(8) 0.0669(3) Uani 1 1 d . . . . .
Br8 Br 0.04531(6) 0.14764(7) 0.88684(8) 0.0642(3) Uani 1 1 d . . . . .
N1 N 0.2472(4) 0.8893(3) 0.3739(4) 0.0246(15) Uani 1 1 d . . . . .
C2 C 0.3229(5) 0.8617(5) 0.3360(6) 0.038(2) Uani 1 1 d . . . . .
H2A H 0.371553 0.896534 0.364774 0.046 Uiso 1 1 calc R . . . .
H2B H 0.307278 0.862935 0.256948 0.046 Uiso 1 1 calc R . . . .
C5 C 0.2719(5) 0.8780(4) 0.4957(5) 0.030(2) Uani 1 1 d . . . . .
H5A H 0.227766 0.899615 0.524053 0.037 Uiso 1 1 calc R . . . .
H5B H 0.325320 0.905463 0.530316 0.037 Uiso 1 1 calc R . . . .
C6 C 0.0927(5) 1.0851(5) 0.4865(6) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.098468 1.107810 0.554331 0.046 Uiso 1 1 calc R . . . .
N11 N 0.4543(4) 0.4263(3) 0.7095(4) 0.0268(15) Uani 1 1 d . . . . .
C13 C 0.1538(5) 1.0118(4) 0.3666(6) 0.0287(19) Uani 1 1 d . . . . .
C15 C 0.2826(5) 0.7899(4) 0.5206(5) 0.034(2) Uani 1 1 d . . . . .
H15A H 0.336266 0.781212 0.577488 0.041 Uiso 1 1 calc R . . . .
H15B H 0.236360 0.772084 0.547936 0.041 Uiso 1 1 calc R . . . .
C21 C 0.1971(5) 0.7509(5) 0.3438(6) 0.040(2) Uani 1 1 d . . . . .
H21A H 0.154662 0.724383 0.370672 0.048 Uiso 1 1 calc R . . . .
H21B H 0.197494 0.725431 0.276244 0.048 Uiso 1 1 calc R . . . .
C34 C 0.3469(5) 0.7765(5) 0.3774(6) 0.040(2) Uani 1 1 d . . . . .
H34A H 0.351180 0.743645 0.317205 0.048 Uiso 1 1 calc R . . . .
H34B H 0.402597 0.776812 0.432336 0.048 Uiso 1 1 calc R . . . .
C35 C 0.1615(5) 1.0461(5) 0.4667(6) 0.041(2) Uani 1 1 d . . . . .
H35 H 0.213507 1.043146 0.521682 0.049 Uiso 1 1 calc R . . . .
N38 N 0.2823(4) 0.7425(4) 0.4246(5) 0.0277(15) Uani 1 1 d . . . . .
C40 C 0.3015(5) 0.3963(5) 0.6838(7) 0.045(2) Uani 1 1 d . . . . .
H40A H 0.277492 0.382267 0.741951 0.055 Uiso 1 1 calc R . . . .
H40B H 0.256501 0.420727 0.625553 0.055 Uiso 1 1 calc R . . . .
C46 C 0.1717(5) 0.8378(4) 0.3212(5) 0.031(2) Uani 1 1 d . . . . .
H46A H 0.152766 0.847163 0.243049 0.037 Uiso 1 1 calc R . . . .
H46B H 0.124626 0.850355 0.349959 0.037 Uiso 1 1 calc R . . . .
C60 C 0.2298(5) 0.9748(4) 0.3426(6) 0.030(2) Uani 1 1 d . . . . .
H60A H 0.280447 1.005200 0.380107 0.036 Uiso 1 1 calc R . . . .
H60B H 0.221979 0.979650 0.264908 0.036 Uiso 1 1 calc R . . . .
C14 C 0.0753(5) 1.0169(5) 0.2858(6) 0.036(2) Uani 1 1 d . . . . .
H14 H 0.069035 0.993982 0.218038 0.043 Uiso 1 1 calc R . . . .
C18 C 0.0167(5) 1.0898(5) 0.4058(7) 0.041(2) Uani 1 1 d . . . . .
N2 N 0.3325(4) 0.3239(4) 0.6420(5) 0.0294(16) Uani 1 1 d . . . . .
C4 C 0.2116(5) 0.2381(5) 0.6728(6) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.2625(5) 0.2645(5) 0.5970(6) 0.041(2) Uani 1 1 d . . . . .
H3A H 0.287948 0.218082 0.574916 0.049 Uiso 1 1 calc R . . . .
H3B H 0.222585 0.286772 0.531853 0.049 Uiso 1 1 calc R . . . .
C8 C 0.1402(5) 0.2801(5) 0.6784(7) 0.045(2) Uani 1 1 d . . . . .
H8 H 0.125196 0.326787 0.638932 0.053 Uiso 1 1 calc R . . . .
C11 C 0.3683(5) 0.3485(6) 0.5515(6) 0.053(3) Uani 1 1 d . . . . .
H11A H 0.322637 0.370393 0.491671 0.064 Uiso 1 1 calc R . . . .
H11B H 0.391125 0.302500 0.524436 0.064 Uiso 1 1 calc R . . . .
C12 C 0.0075(5) 1.0548(5) 0.3041(7) 0.046(2) Uani 1 1 d . . . . .
H12 H -0.044731 1.057513 0.249323 0.056 Uiso 1 1 calc R . . . .
C7 C 0.4050(5) 0.2903(5) 0.7315(6) 0.044(2) Uani 1 1 d . . . . .
H7A H 0.426878 0.243294 0.705533 0.052 Uiso 1 1 calc R . . . .
H7B H 0.384699 0.275333 0.792460 0.052 Uiso 1 1 calc R . . . .
C9 C 0.4387(5) 0.4095(5) 0.5913(6) 0.038(2) Uani 1 1 d . . . . .
H9A H 0.491176 0.390159 0.579412 0.045 Uiso 1 1 calc R . . . .
H9B H 0.422377 0.457943 0.549857 0.045 Uiso 1 1 calc R . . . .
C19 C 0.3751(5) 0.4549(5) 0.7267(6) 0.035(2) Uani 1 1 d . . . . .
H19A H 0.359626 0.505197 0.689839 0.041 Uiso 1 1 calc R . . . .
H19B H 0.384276 0.463356 0.804134 0.041 Uiso 1 1 calc R . . . .
C1 C 0.2331(6) 0.1689(5) 0.7319(6) 0.042(2) Uani 1 1 d . . . . .
H1 H 0.280950 0.140224 0.728800 0.051 Uiso 1 1 calc R . . . .
C10 C 0.0916(6) 0.2534(5) 0.7418(7) 0.049(2) Uani 1 1 d . . . . .
H10 H 0.043362 0.281460 0.744689 0.059 Uiso 1 1 calc R . . . .
C16 C 0.1836(6) 0.1423(5) 0.7957(6) 0.044(2) Uani 1 1 d . . . . .
H16 H 0.197658 0.095293 0.834609 0.052 Uiso 1 1 calc R . . . .
C17 C 0.4761(5) 0.3509(5) 0.7686(6) 0.039(2) Uani 1 1 d . . . . .
H17A H 0.487365 0.360350 0.846109 0.046 Uiso 1 1 calc R . . . .
H17B H 0.528109 0.329875 0.757243 0.046 Uiso 1 1 calc R . . . .
C20 C 0.1144(5) 0.1849(5) 0.8012(6) 0.040(2) Uani 1 1 d . . . . .


_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 Cu5 2.7547(12) . ?
I1 Cu6 2.6320(11) . ?
I2 Cu5 2.6020(11) . ?
I3 Cu5 2.6304(12) . ?
I3 Cu6 2.6515(11) 3_666 ?
I4 Cu6 2.6224(11) . ?
Cu5 N11 2.174(6) . ?
Cu6 N38 2.196(6) . ?
Br7 C18 1.890(8) . ?
Br8 C20 1.901(8) . ?
N1 C2 1.529(8) . ?
N1 C5 1.506(8) . ?
N1 C46 1.496(8) . ?
N1 C60 1.506(9) . ?
C2 C34 1.545(10) . ?
C5 C15 1.524(10) . ?
C6 C35 1.389(10) . ?
C6 C18 1.360(10) . ?
N11 C9 1.488(8) . ?
N11 C19 1.458(8) . ?
N11 C17 1.472(9) . ?
C13 C35 1.381(9) . ?
C13 C60 1.500(9) . ?
C13 C14 1.391(10) . ?
C15 N38 1.468(8) . ?
C21 N38 1.473(8) . ?
C21 C46 1.531(10) . ?
C34 N38 1.480(8) . ?
C40 N2 1.485(9) . ?
C40 C19 1.528(10) . ?
C14 C12 1.357(10) . ?
C18 C12 1.400(10) . ?
N2 C3 1.500(9) . ?
N2 C11 1.506(8) . ?
N2 C7 1.494(8) . ?
C4 C3 1.522(10) . ?
C4 C8 1.385(10) . ?
C4 C1 1.380(11) . ?
C8 C10 1.371(10) . ?
C11 C9 1.516(10) . ?
C7 C17 1.514(10) . ?
C1 C16 1.386(10) . ?
C10 C20 1.376(11) . ?
C16 C20 1.359(10) . ?

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
Cu6 I1 Cu5 125.43(4) . . ?
Cu5 I3 Cu6 129.29(4) . 3_666 ?
I2 Cu5 I1 100.08(4) . . ?
I2 Cu5 I3 116.76(4) . . ?
I3 Cu5 I1 120.78(4) . . ?
N11 Cu5 I1 98.21(15) . . ?
N11 Cu5 I2 118.98(15) . . ?
N11 Cu5 I3 101.62(16) . . ?
I1 Cu6 I3 115.65(4) . 3_666 ?
I4 Cu6 I1 121.07(4) . . ?
I4 Cu6 I3 111.09(4) . 3_666 ?
N38 Cu6 I1 98.63(16) . . ?
N38 Cu6 I3 105.00(15) . 3_666 ?
N38 Cu6 I4 101.96(16) . . ?
C5 N1 C2 107.4(5) . . ?
C5 N1 C60 111.7(5) . . ?
C46 N1 C2 108.2(6) . . ?
C46 N1 C5 109.1(5) . . ?
C46 N1 C60 112.0(6) . . ?
C60 N1 C2 108.3(5) . . ?
N1 C2 C34 108.8(6) . . ?
N1 C5 C15 108.6(5) . . ?
C18 C6 C35 119.4(8) . . ?
C9 N11 Cu5 107.4(4) . . ?
C19 N11 Cu5 108.6(4) . . ?
C19 N11 C9 109.1(6) . . ?
C19 N11 C17 107.4(6) . . ?
C17 N11 Cu5 116.5(4) . . ?
C17 N11 C9 107.6(6) . . ?
C35 C13 C60 121.0(7) . . ?
C35 C13 C14 118.3(7) . . ?
C14 C13 C60 120.6(7) . . ?
N38 C15 C5 112.8(6) . . ?
N38 C21 C46 111.8(6) . . ?
N38 C34 C2 111.3(6) . . ?
C13 C35 C6 121.1(7) . . ?
C15 N38 Cu6 110.7(4) . . ?
C15 N38 C21 107.7(6) . . ?
C15 N38 C34 107.8(6) . . ?
C21 N38 Cu6 110.9(5) . . ?
C21 N38 C34 108.2(6) . . ?
C34 N38 Cu6 111.4(4) . . ?
N2 C40 C19 110.5(6) . . ?
N1 C46 C21 109.5(6) . . ?
C13 C60 N1 116.5(6) . . ?
C12 C14 C13 121.3(7) . . ?
C6 C18 Br7 119.3(7) . . ?
C6 C18 C12 120.4(8) . . ?
C12 C18 Br7 120.2(6) . . ?
C40 N2 C3 112.9(6) . . ?
C40 N2 C11 107.6(6) . . ?
C40 N2 C7 108.3(6) . . ?
C3 N2 C11 108.3(6) . . ?
C7 N2 C3 112.3(6) . . ?
C7 N2 C11 107.3(6) . . ?
C8 C4 C3 120.6(8) . . ?
C1 C4 C3 120.1(8) . . ?
C1 C4 C8 119.2(8) . . ?
N2 C3 C4 116.7(6) . . ?
C10 C8 C4 120.3(8) . . ?
N2 C11 C9 110.9(6) . . ?
C14 C12 C18 119.6(8) . . ?
N2 C7 C17 110.0(6) . . ?
N11 C9 C11 110.8(6) . . ?
N11 C19 C40 111.5(6) . . ?
C4 C1 C16 120.1(8) . . ?
C8 C10 C20 119.9(9) . . ?
C20 C16 C1 119.8(8) . . ?
N11 C17 C7 112.3(6) . . ?
C10 C20 Br8 119.3(7) . . ?
C16 C20 Br8 120.0(7) . . ?
C16 C20 C10 120.6(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_22
_database_code_depnum_ccdc_archive 'CCDC 2226424'
loop_
_audit_author_name
_audit_author_address
'Abraham Mensah'
;The Cambridge crystallographer data 
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_audit_creation_date             2021-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H36 Cu4 I8 N4'
_chemical_formula_sum            'C26 H36 Cu4 I8 N4'
_chemical_formula_weight         1673.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.9774(11)
_cell_length_b                   8.6192(13)
_cell_length_c                   14.768(2)
_cell_angle_alpha                81.554(4)
_cell_angle_beta                 85.562(4)
_cell_angle_gamma                84.147(4)
_cell_volume                     997.2(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2689
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.319
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.787
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7028
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.848
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3248
_reflns_number_total             4047
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.040
_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)+(0.0542P)²+0.6822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1272
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C13(H13A,H13B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B),
 C12(H12A,H12B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C4(H4), C1(H1)
;
_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
I2 I 0.25967(6) 0.86653(6) 0.51955(3) 0.03826(16) Uani 1 1 d . . . . .
I3 I 0.27424(7) 1.33536(7) 0.36377(4) 0.04563(18) Uani 1 1 d . . . . .
I1 I -0.46175(7) 1.18699(7) 1.08563(4) 0.05242(19) Uani 1 1 d . . . . .
I4 I 0.19769(8) 0.95071(9) 0.21521(4) 0.0575(2) Uani 1 1 d . . . . .
Cu1 Cu 0.40442(12) 1.13961(12) 0.49866(6) 0.0399(3) Uani 1 1 d . . . . .
Cu2 Cu 0.23164(15) 1.04690(15) 0.36450(8) 0.0551(3) Uani 1 1 d . . . . .
N2 N 0.3212(7) 1.2430(7) 0.6197(4) 0.0311(13) Uani 1 1 d . . . . .
N1 N 0.2321(7) 1.3649(7) 0.7656(4) 0.0341(14) Uani 1 1 d . . . . .
C10 C 0.0936(10) 1.3930(11) 0.7012(5) 0.0430(19) Uani 1 1 d . . . . .
H10A H 0.067851 1.505346 0.683530 0.052 Uiso 1 1 calc R . . . .
H10B H -0.007442 1.350106 0.731329 0.052 Uiso 1 1 calc R . . . .
C13 C 0.4301(10) 1.3655(10) 0.6309(5) 0.0398(19) Uani 1 1 d . . . . .
H13A H 0.422008 1.447874 0.578645 0.048 Uiso 1 1 calc R . . . .
H13B H 0.546461 1.320082 0.631765 0.048 Uiso 1 1 calc R . . . .
C7 C 0.1810(11) 1.4442(10) 0.8512(5) 0.045(2) Uani 1 1 d . . . . .
H7A H 0.275159 1.428187 0.890396 0.054 Uiso 1 1 calc R . . . .
H7B H 0.158867 1.556661 0.832548 0.054 Uiso 1 1 calc R . . . .
C9 C 0.3293(11) 1.1231(9) 0.7016(5) 0.0376(17) Uani 1 1 d . . . . .
H9A H 0.443920 1.074063 0.705724 0.045 Uiso 1 1 calc R . . . .
H9B H 0.256525 1.042020 0.695855 0.045 Uiso 1 1 calc R . . . .
C11 C 0.1477(10) 1.3149(11) 0.6168(5) 0.046(2) Uani 1 1 d . . . . .
H11A H 0.072862 1.234755 0.612447 0.055 Uiso 1 1 calc R . . . .
H11B H 0.137941 1.392907 0.562477 0.055 Uiso 1 1 calc R . . . .
C12 C 0.3834(10) 1.4373(11) 0.7178(6) 0.046(2) Uani 1 1 d . . . . .
H12A H 0.477006 1.417665 0.757441 0.056 Uiso 1 1 calc R . . . .
H12B H 0.358251 1.550298 0.703188 0.056 Uiso 1 1 calc R . . . .
C6 C 0.0478(10) 1.2571(10) 0.9765(5) 0.0414(19) Uani 1 1 d . . . . .
H6 H 0.155147 1.209289 0.988432 0.050 Uiso 1 1 calc R . . . .
C3 C -0.2700(10) 1.3999(10) 0.9417(5) 0.0415(19) Uani 1 1 d . . . . .
H3 H -0.377117 1.448608 0.929966 0.050 Uiso 1 1 calc R . . . .
C2 C -0.2500(10) 1.2734(9) 1.0092(5) 0.0363(17) Uani 1 1 d . . . . .
C5 C 0.0288(10) 1.3845(9) 0.9056(5) 0.0368(17) Uani 1 1 d . . . . .
C4 C -0.1286(10) 1.4546(10) 0.8908(5) 0.0388(18) Uani 1 1 d . . . . .
H4 H -0.142304 1.541368 0.845545 0.047 Uiso 1 1 calc R . . . .
C1 C -0.0912(10) 1.2018(10) 1.0287(6) 0.0427(19) Uani 1 1 d . . . . .
H1 H -0.077975 1.118242 1.075896 0.051 Uiso 1 1 calc R . . . .
C8 C 0.2750(10) 1.1944(9) 0.7886(5) 0.0373(17) Uani 1 1 d . . . . .
H8A H 0.177724 1.145471 0.819240 0.045 Uiso 1 1 calc R . . . .
H8B H 0.365875 1.175003 0.830020 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
I2 Cu1 2.6934(12) . ?
I2 Cu1 2.6683(11) 2_676 ?
I2 Cu2 2.5831(14) . ?
I3 Cu1 2.6209(11) . ?
I3 Cu2 2.5420(14) . ?
I1 C2 2.097(8) . ?
I4 Cu2 2.5094(13) . ?
Cu1 Cu1 2.711(2) 2_676 ?
Cu1 Cu2 2.7525(14) . ?
Cu1 N2 2.143(6) . ?
N2 C13 1.469(10) . ?
N2 C9 1.473(9) . ?
N2 C11 1.459(10) . ?
N1 C10 1.491(10) . ?
N1 C7 1.532(9) . ?
N1 C12 1.496(10) . ?
N1 C8 1.471(10) . ?
C10 C11 1.517(11) . ?
C13 C12 1.511(11) . ?
C7 C5 1.496(11) . ?
C9 C8 1.519(10) . ?
C6 C5 1.406(12) . ?
C6 C1 1.385(12) . ?
C3 C2 1.371(11) . ?
C3 C4 1.390(12) . ?
C2 C1 1.383(11) . ?
C5 C4 1.356(11) . ?

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 I2 Cu1 60.76(4) 2_676 . ?
Cu2 I2 Cu1 62.85(4) . . ?
Cu2 I2 Cu1 91.28(4) . 2_676 ?
Cu2 I3 Cu1 64.41(4) . . ?
I2 Cu1 I2 119.25(4) 2_676 . ?
I2 Cu1 Cu1 59.16(4) . 2_676 ?
I2 Cu1 Cu1 60.08(4) 2_676 2_676 ?
I2 Cu1 Cu2 56.62(4) . . ?
I2 Cu1 Cu2 119.93(4) 2_676 . ?
I3 Cu1 I2 109.31(4) . 2_676 ?
I3 Cu1 I2 110.03(4) . . ?
I3 Cu1 Cu1 131.73(6) . 2_676 ?
I3 Cu1 Cu2 56.40(4) . . ?
Cu1 Cu1 Cu2 86.81(5) 2_676 . ?
N2 Cu1 I2 104.84(17) . . ?
N2 Cu1 I2 107.56(16) . 2_676 ?
N2 Cu1 I3 104.79(16) . . ?
N2 Cu1 Cu1 123.46(17) . 2_676 ?
N2 Cu1 Cu2 132.26(16) . . ?
I2 Cu2 Cu1 60.54(3) . . ?
I3 Cu2 I2 116.33(4) . . ?
I3 Cu2 Cu1 59.18(3) . . ?
I4 Cu2 I2 124.35(6) . . ?
I4 Cu2 I3 118.96(5) . . ?
I4 Cu2 Cu1 156.20(6) . . ?
C13 N2 Cu1 110.0(4) . . ?
C13 N2 C9 108.1(6) . . ?
C9 N2 Cu1 110.6(4) . . ?
C11 N2 Cu1 112.5(4) . . ?
C11 N2 C13 108.0(6) . . ?
C11 N2 C9 107.5(6) . . ?
C10 N1 C7 110.5(6) . . ?
C10 N1 C12 108.1(6) . . ?
C12 N1 C7 108.2(6) . . ?
C8 N1 C10 109.2(6) . . ?
C8 N1 C7 112.0(6) . . ?
C8 N1 C12 108.7(6) . . ?
N1 C10 C11 109.6(6) . . ?
N2 C13 C12 112.6(6) . . ?
C5 C7 N1 114.1(6) . . ?
N2 C9 C8 111.6(6) . . ?
N2 C11 C10 111.6(6) . . ?
N1 C12 C13 108.7(6) . . ?
C1 C6 C5 120.9(7) . . ?
C2 C3 C4 119.4(7) . . ?
C3 C2 I1 120.0(6) . . ?
C3 C2 C1 120.9(7) . . ?
C1 C2 I1 119.0(6) . . ?
C6 C5 C7 120.0(8) . . ?
C4 C5 C7 121.5(8) . . ?
C4 C5 C6 118.4(7) . . ?
C5 C4 C3 121.5(8) . . ?
C6 C1 C2 118.7(8) . . ?
N1 C8 C9 109.7(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2226416'
loop_
_audit_author_name
_audit_author_address
'Abraham Mensah'
;The Cambridge crystallographer data 
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_audit_creation_date             2022-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H36 Cl2 Cu2 I4 N4'
_chemical_formula_sum            'C26 H36 Cl2 Cu2 I4 N4'
_chemical_formula_weight         1110.17
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.0480(5)
_cell_length_b                   16.8794(5)
_cell_length_c                   12.8451(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.618(2)
_cell_angle_gamma                90
_cell_volume                     3316.28(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      54.204
_cell_measurement_theta_min      5.326
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.191
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.224
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            59042
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.663
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5601
_reflns_number_total             7302
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.010
_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)+(0.0286P)²+0.4139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B), C15(H15A,H15B), C19(H19A,H19B), C25(H25A,H25B),
 C31(H31A,H31B), C1(H1A,H1B), C8(H8A,H8B), C11(H11A,H11B), C2(H2A,H2B), C3(H3A,
 H3B), C0AA(H0AA,H0AB), C2AA(H2AA,H2AB), C1AA(H1AA,H1AB)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C7(H7), C9(H9), C4(H4), C3AA(H3AA), C4AA(H4AA), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.04241(2) 0.36227(2) 0.37845(2) 0.02963(8) Uani 1 1 d . . . . .
I2 I -0.18601(2) 0.54603(2) 0.28757(2) 0.03412(8) Uani 1 1 d . . . . .
I3 I -0.08130(2) 0.41255(2) 0.05445(2) 0.03403(8) Uani 1 1 d . . . . .
I4 I 0.33294(2) 0.42736(2) 0.48173(3) 0.04073(9) Uani 1 1 d . . . . .
Cu5 Cu -0.05178(4) 0.47981(3) 0.24436(5) 0.03970(15) Uani 1 1 d . . . . .
Cu6 Cu 0.19306(4) 0.38273(3) 0.53088(5) 0.03580(14) Uani 1 1 d . . . . .
C6 C 0.2009(3) 0.6031(2) 0.3156(5) 0.0439(13) Uani 1 1 d . . . . .
H6A H 0.247672 0.578448 0.372664 0.053 Uiso 1 1 calc R . . . .
H6B H 0.223825 0.618176 0.256729 0.053 Uiso 1 1 calc R . . . .
N10 N 0.2578(2) 0.11157(17) 0.6279(3) 0.0222(7) Uani 1 1 d . . . . .
N11 N 0.2221(2) 0.25744(17) 0.5768(3) 0.0248(8) Uani 1 1 d . . . . .
C12 C 0.3541(3) -0.0112(2) 0.6357(4) 0.0284(10) Uani 1 1 d . . . . .
C13 C 0.1268(3) 0.5448(2) 0.2736(4) 0.0317(10) Uani 1 1 d . . . . .
H13A H 0.117057 0.536131 0.196209 0.038 Uiso 1 1 calc R . . . .
H13B H 0.143004 0.494514 0.310743 0.038 Uiso 1 1 calc R . . . .
C14 C 0.4135(3) -0.0859(3) 0.5150(4) 0.0382(11) Uani 1 1 d . . . . .
H14 H 0.406913 -0.109258 0.447423 0.046 Uiso 1 1 calc R . . . .
C15 C 0.2769(3) 0.0252(2) 0.6597(4) 0.0290(10) Uani 1 1 d . . . . .
H15A H 0.285346 0.020411 0.737464 0.035 Uiso 1 1 calc R . . . .
H15B H 0.225504 -0.005665 0.622392 0.035 Uiso 1 1 calc R . . . .
C16 C 0.3447(3) -0.0466(2) 0.5353(4) 0.0341(11) Uani 1 1 d . . . . .
H16 H 0.291205 -0.043704 0.480819 0.041 Uiso 1 1 calc R . . . .
C17 C 0.4917(3) -0.0898(2) 0.5961(4) 0.0356(11) Uani 1 1 d . . . . .
C19 C 0.3085(3) 0.2499(2) 0.6580(4) 0.0382(11) Uani 1 1 d . . . . .
H19A H 0.307660 0.275438 0.725299 0.046 Uiso 1 1 calc R . . . .
H19B H 0.351489 0.276756 0.631465 0.046 Uiso 1 1 calc R . . . .
N22 N 0.0454(2) 0.57311(18) 0.2909(3) 0.0253(8) Uani 1 1 d . . . . .
C25 C 0.1568(3) 0.2231(2) 0.6241(4) 0.0351(11) Uani 1 1 d . . . . .
H25A H 0.099996 0.222368 0.569087 0.042 Uiso 1 1 calc R . . . .
H25B H 0.152482 0.256065 0.684145 0.042 Uiso 1 1 calc R . . . .
C31 C 0.0221(3) 0.6488(2) 0.2311(4) 0.0329(10) Uani 1 1 d . . . . .
H31A H -0.030830 0.669707 0.242303 0.040 Uiso 1 1 calc R . . . .
H31B H 0.010650 0.639470 0.153494 0.040 Uiso 1 1 calc R . . . .
Cl2 Cl 0.57587(10) -0.14620(9) 0.57285(13) 0.0628(4) Uani 1 1 d . . . . .
N3 N 0.1690(2) 0.67491(18) 0.3597(3) 0.0271(8) Uani 1 1 d . . . . .
C1 C 0.3352(3) 0.1631(2) 0.6813(4) 0.0276(9) Uani 1 1 d . . . . .
H1A H 0.383066 0.150626 0.652730 0.033 Uiso 1 1 calc R . . . .
H1B H 0.354546 0.153810 0.759509 0.033 Uiso 1 1 calc R . . . .
C7 C 0.4355(3) -0.0157(2) 0.7152(4) 0.0347(11) Uani 1 1 d . . . . .
H7 H 0.443188 0.008619 0.782471 0.042 Uiso 1 1 calc R . . . .
C8 C 0.2332(3) 0.1222(2) 0.5060(3) 0.0270(9) Uani 1 1 d . . . . .
H8A H 0.179277 0.094116 0.470819 0.032 Uiso 1 1 calc R . . . .
H8B H 0.278785 0.100840 0.478731 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5043(3) -0.0550(3) 0.6967(4) 0.0417(12) Uani 1 1 d . . . . .
H9 H 0.558098 -0.058078 0.750540 0.050 Uiso 1 1 calc R . . . .
C11 C 0.2215(3) 0.2110(2) 0.4803(4) 0.0320(10) Uani 1 1 d . . . . .
H11A H 0.268195 0.229273 0.452929 0.038 Uiso 1 1 calc R . . . .
H11B H 0.166490 0.219458 0.423534 0.038 Uiso 1 1 calc R . . . .
C2 C 0.1822(3) 0.1381(2) 0.6658(4) 0.0329(10) Uani 1 1 d . . . . .
H2A H 0.198767 0.137024 0.744942 0.039 Uiso 1 1 calc R . . . .
H2B H 0.132884 0.102798 0.637454 0.039 Uiso 1 1 calc R . . . .
C3 C 0.2424(3) 0.7351(3) 0.4059(4) 0.0409(12) Uani 1 1 d . . . . .
H3A H 0.217126 0.782024 0.427950 0.049 Uiso 1 1 calc R . . . .
H3B H 0.283169 0.712666 0.471081 0.049 Uiso 1 1 calc R . . . .
C18 C 0.2921(3) 0.7597(2) 0.3306(4) 0.0348(11) Uani 1 1 d . . . . .
C4 C 0.4163(3) 0.7433(3) 0.2618(5) 0.0486(14) Uani 1 1 d . . . . .
H4 H 0.465225 0.714771 0.259222 0.058 Uiso 1 1 calc R . . . .
C5 C 0.3917(3) 0.8121(3) 0.2008(4) 0.0426(12) Uani 1 1 d . . . . .
C3AA C 0.3208(3) 0.8555(3) 0.2059(4) 0.0414(12) Uani 1 1 d . . . . .
H3AA H 0.306467 0.902574 0.166880 0.050 Uiso 1 1 calc R . . . .
C0AA C 0.0964(3) 0.7098(2) 0.2705(4) 0.0422(12) Uani 1 1 d . . . . .
H0AA H 0.117624 0.724998 0.210212 0.051 Uiso 1 1 calc R . . . .
H0AB H 0.074597 0.756957 0.296807 0.051 Uiso 1 1 calc R . . . .
C2AA C 0.0610(3) 0.5891(3) 0.4082(4) 0.0341(11) Uani 1 1 d . . . . .
H2AA H 0.077240 0.540203 0.449100 0.041 Uiso 1 1 calc R . . . .
H2AB H 0.007635 0.608513 0.419715 0.041 Uiso 1 1 calc R . . . .
C4AA C 0.2710(3) 0.8288(2) 0.2696(4) 0.0376(11) Uani 1 1 d . . . . .
H4AA H 0.222196 0.857678 0.271701 0.045 Uiso 1 1 calc R . . . .
C10 C 0.3661(3) 0.7182(3) 0.3269(4) 0.0443(13) Uani 1 1 d . . . . .
H10 H 0.382298 0.672588 0.368842 0.053 Uiso 1 1 calc R . . . .
C1AA C 0.1333(4) 0.6499(3) 0.4499(4) 0.0548(15) Uani 1 1 d . . . . .
H1AA H 0.110412 0.695732 0.477673 0.066 Uiso 1 1 calc R . . . .
H1AB H 0.179839 0.627286 0.509268 0.066 Uiso 1 1 calc R . . . .
Cl1 Cl 0.45395(10) 0.84360(10) 0.11928(12) 0.0640(4) Uani 1 1 d . . . . .


_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 Cu5 2.7590(7) . ?
I1 Cu6 2.6330(7) . ?
I2 Cu5 2.6310(7) . ?
I2 Cu6 2.6564(6) 3_566 ?
I3 Cu5 2.6009(6) . ?
I4 Cu6 2.6197(7) . ?
Cu5 N22 2.170(3) . ?
Cu6 N11 2.207(3) . ?
C6 C13 1.511(6) . ?
C6 N3 1.493(5) . ?
N10 C15 1.520(5) . ?
N10 C1 1.501(5) . ?
N10 C8 1.505(5) . ?
N10 C2 1.506(5) . ?
N11 C19 1.467(6) . ?
N11 C25 1.478(5) . ?
N11 C11 1.464(5) . ?
C12 C15 1.497(6) . ?
C12 C16 1.388(6) . ?
C12 C7 1.395(6) . ?
C13 N22 1.468(5) . ?
C14 C16 1.379(6) . ?
C14 C17 1.369(7) . ?
C17 Cl2 1.750(5) . ?
C17 C9 1.378(7) . ?
C19 C1 1.530(5) . ?
N22 C31 1.479(5) . ?
N22 C2AA 1.476(5) . ?
C25 C2 1.542(5) . ?
C31 C0AA 1.541(6) . ?
N3 C3 1.532(6) . ?
N3 C0AA 1.486(6) . ?
N3 C1AA 1.499(6) . ?
C7 C9 1.370(6) . ?
C8 C11 1.535(5) . ?
C3 C18 1.489(7) . ?
C18 C4AA 1.387(6) . ?
C18 C10 1.392(7) . ?
C4 C5 1.389(7) . ?
C4 C10 1.392(7) . ?
C5 C3AA 1.372(7) . ?
C5 Cl1 1.735(5) . ?
C3AA C4AA 1.382(7) . ?
C2AA C1AA 1.520(7) . ?

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
Cu6 I1 Cu5 125.180(19) . . ?
Cu5 I2 Cu6 129.25(2) . 3_566 ?
I2 Cu5 I1 120.18(2) . . ?
I3 Cu5 I1 100.46(2) . . ?
I3 Cu5 I2 117.06(3) . . ?
N22 Cu5 I1 97.91(9) . . ?
N22 Cu5 I2 101.53(9) . . ?
N22 Cu5 I3 119.13(9) . . ?
I1 Cu6 I2 116.02(2) . 3_566 ?
I4 Cu6 I1 121.29(2) . . ?
I4 Cu6 I2 110.41(2) . 3_566 ?
N11 Cu6 I1 98.33(9) . . ?
N11 Cu6 I2 105.10(9) . 3_566 ?
N11 Cu6 I4 102.32(9) . . ?
N3 C6 C13 109.9(4) . . ?
C1 N10 C15 111.2(3) . . ?
C1 N10 C8 109.1(3) . . ?
C1 N10 C2 108.4(3) . . ?
C8 N10 C15 111.2(3) . . ?
C8 N10 C2 108.5(3) . . ?
C2 N10 C15 108.3(3) . . ?
C19 N11 Cu6 110.5(2) . . ?
C19 N11 C25 108.0(3) . . ?
C25 N11 Cu6 111.5(2) . . ?
C11 N11 Cu6 109.8(2) . . ?
C11 N11 C19 108.5(3) . . ?
C11 N11 C25 108.3(3) . . ?
C16 C12 C15 120.2(4) . . ?
C16 C12 C7 118.2(4) . . ?
C7 C12 C15 121.4(4) . . ?
N22 C13 C6 112.0(3) . . ?
C17 C14 C16 118.8(4) . . ?
C12 C15 N10 116.7(3) . . ?
C14 C16 C12 120.9(4) . . ?
C14 C17 Cl2 118.3(4) . . ?
C14 C17 C9 122.2(4) . . ?
C9 C17 Cl2 119.4(4) . . ?
N11 C19 C1 111.8(3) . . ?
C13 N22 Cu5 108.7(2) . . ?
C13 N22 C31 107.4(3) . . ?
C13 N22 C2AA 109.2(3) . . ?
C31 N22 Cu5 115.8(3) . . ?
C2AA N22 Cu5 107.4(3) . . ?
C2AA N22 C31 108.1(3) . . ?
N11 C25 C2 111.2(3) . . ?
N22 C31 C0AA 111.0(3) . . ?
C6 N3 C3 112.0(3) . . ?
C6 N3 C1AA 108.6(4) . . ?
C0AA N3 C6 107.9(4) . . ?
C0AA N3 C3 111.5(3) . . ?
C0AA N3 C1AA 108.3(4) . . ?
C1AA N3 C3 108.4(3) . . ?
N10 C1 C19 108.7(3) . . ?
C9 C7 C12 121.6(4) . . ?
N10 C8 C11 108.4(3) . . ?
C7 C9 C17 118.2(5) . . ?
N11 C11 C8 111.9(3) . . ?
N10 C2 C25 108.6(3) . . ?
C18 C3 N3 115.7(4) . . ?
C4AA C18 C3 120.9(4) . . ?
C4AA C18 C10 118.0(5) . . ?
C10 C18 C3 120.8(4) . . ?
C5 C4 C10 118.5(5) . . ?
C4 C5 Cl1 118.7(4) . . ?
C3AA C5 C4 121.2(5) . . ?
C3AA C5 Cl1 120.1(4) . . ?
C5 C3AA C4AA 119.4(5) . . ?
N3 C0AA C31 109.6(3) . . ?
N22 C2AA C1AA 111.0(4) . . ?
C3AA C4AA C18 121.5(5) . . ?
C18 C10 C4 121.4(5) . . ?
N3 C1AA C2AA 110.3(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
