# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_st65
_database_code_depnum_ccdc_archive 'CCDC 2385865'
loop_
_audit_author_name
_audit_author_address
'Dr. Abhinav Raghuvanshi'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2025-03-12 downloaded from the CCDC.
;
_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 Cu4 I4 N6, C H2 Cl2, C2 H3 N'
_chemical_formula_sum            'C35 H31 Cl2 Cu4 I4 N7'
_chemical_formula_weight         1382.33
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   16.9593(2)
_cell_length_b                   20.2694(2)
_cell_length_c                   13.3565(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.5110(10)
_cell_angle_gamma                90
_cell_volume                     4424.14(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43379
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1440
_cell_measurement_theta_min      2.0040
_shelx_estimated_absorpt_T_max   0.444
_shelx_estimated_absorpt_T_min   0.324
_exptl_absorpt_coefficient_mu    4.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            70029
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.407
_diffrn_reflns_theta_min         2.003
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  77.00   0.50    5.00    --   10.55  37.00  60.00  164
  2  ω    -11.00  79.00   0.50    5.00    --   10.55  57.00-120.00  180
  3  ω     -5.00  77.00   0.50    5.00    --   10.55  37.00-180.00  164
  4  ω    -10.00  83.00   0.50    5.00    --   10.55  19.00-150.00  186
  5  ω     -7.00  20.00   0.50    5.00    --  -11.09 -99.00-150.00   54
  6  ω     12.00  61.00   0.50    5.00    --   10.55-125.00-120.00   98
  7  ω     22.00  74.00   0.50    5.00    --   10.55-144.00-146.00  104
  8  ω    -23.00  46.00   0.50    5.00    --   10.55 -99.00  30.00  138
  9  ω     13.00  62.00   0.50    5.00    --   10.55-126.00  21.00   98
 10  ω     12.00  61.00   0.50    5.00    --   10.55-125.00 -60.00   98
 11  ω     12.00  61.00   0.50    5.00    --   10.55-125.00 -90.00   98
 12  ω     12.00  61.00   0.50    5.00    --   10.55-125.00  30.00   98
 13  ω     12.00  61.00   0.50    5.00    --   10.55-125.00 150.00   98
 14  ω    -23.00  24.00   0.50    5.00    --  -11.09 -99.00   0.00   94
 15  ω    -23.00  24.00   0.50    5.00    --  -11.09 -99.00  30.00   94
 16  ω    -23.00  20.00   0.50    5.00    --  -11.09 -99.00  90.00   86
 17  ω    -23.00   3.00   0.50    5.00    --  -11.09 -99.00 150.00   52
 18  ω    -62.00   5.00   0.50    5.00    --   10.55 -19.00  60.00  134
 19  ω    -32.00  57.00   0.50    5.00    --  -11.09  57.00  30.00  178
 20  ω    -56.00  21.00   0.50    5.00    --   10.55 -37.00   0.00  154
 21  ω    -23.00  24.00   0.50    5.00    --  -11.09 -99.00 -90.00   94
 22  ω    -62.00   5.00   0.50    5.00    --   10.55 -19.00-120.00  134
 23  ω    -62.00   5.00   0.50    5.00    --   10.55 -19.00 -60.00  134
 24  ω    -57.00  32.00   0.50    5.00    --   10.55 -57.00-120.00  178
 25  ω    -62.00   5.00   0.50    5.00    --   10.55 -19.00 -30.00  134
 26  ω    -80.00  16.00   0.50    5.00    --  -11.09 -77.00-180.00  192
 27  ω    -79.00  10.00   0.50    5.00    --  -11.09 -57.00-150.00  178
 28  ω    -83.00   5.00   0.50    5.00    --  -11.09 -19.00  30.00  176
 29  ω    -62.00   5.00   0.50    5.00    --   10.55 -19.00 150.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.916
_reflns_number_gt                8283
_reflns_number_total             9468
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 3419 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         9468
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.031
_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)+(0.0380P)²+8.3886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0801
_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
 N7-C35
 1.14 with sigma of 0.02
 C35-N7
 1.137 with sigma of 0.01
 C35-C34
 1.456 with sigma of 0.01
 C34-N7
 2.593 with sigma of 0.02
 N7-C34
 2.59 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N7 \\sim C34 \\sim C35: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C12) = Uanis(C13)
Uanis(C35) = Uanis(C34) = Uanis(N7)
4. Rigid body (RIGU) restrains
 N7, C34, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C16(H16),
 C15(H15), C14(H14), C13(H13), C12(H12), C17(H17), C18(H18), C20(H20), C21(H21),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32)
5.c Fitted hexagon refined as free rotating group:
 C11(C16,C15,C14,C13,C12), C27(C28,C29,C30,C31,C32)
5.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_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 0.35504(4) 0.58124(3) 0.14166(5) 0.05421(16) Uani 1 1 d . . . . .
I2 I 0.43776(5) 0.75706(3) 0.35037(5) 0.05543(16) Uani 1 1 d . . . . .
I003 I 0.19279(4) 0.75736(3) 1.10604(5) 0.05465(16) Uani 1 1 d . . . . .
I004 I 0.93161(5) 0.27507(3) 0.01777(5) 0.05905(17) Uani 1 1 d . . . . .
Cu1 Cu 0.30862(8) 0.68496(6) 0.23512(9) 0.0541(3) Uani 1 1 d . . . . .
Cu2 Cu 0.44702(7) 0.69292(6) 0.18325(10) 0.0558(3) Uani 1 1 d . . . . .
Cu06 Cu 0.85241(9) 0.29801(5) 0.15962(10) 0.0586(3) Uani 1 1 d . . . . .
Cu07 Cu 0.30436(8) 0.69571(7) 1.03329(9) 0.0605(3) Uani 1 1 d . . . . .
N1 N 0.2578(5) 0.6501(4) 0.3476(5) 0.0500(18) Uani 1 1 d . . . . .
N2 N 0.1588(5) 0.5854(4) 0.5881(5) 0.059(2) Uani 1 1 d . . . . .
N3 N 0.2528(5) 0.6630(4) 0.8873(5) 0.058(2) Uani 1 1 d . . . . .
N4 N 0.5626(5) 0.6592(4) 0.2039(6) 0.054(2) Uani 1 1 d . . . . .
N5 N 0.7989(4) 0.5984(4) 0.2065(8) 0.062(2) Uani 1 1 d . . . . .
N6 N 0.8436(5) 0.3965(4) 0.1793(7) 0.056(2) Uani 1 1 d . . . . .
C1 C 0.2616(6) 0.5875(5) 0.3768(7) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.287641 0.558082 0.342713 0.063 Uiso 1 1 calc R U . . .
C2 C 0.2306(7) 0.5630(5) 0.4522(7) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.234459 0.518319 0.468392 0.068 Uiso 1 1 calc R U . . .
C3 C 0.1928(6) 0.6067(5) 0.5053(6) 0.049(2) Uani 1 1 d . . . . .
C4 C 0.1887(6) 0.6725(5) 0.4774(7) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.164600 0.703110 0.511944 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2208(6) 0.6922(5) 0.3974(7) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.216478 0.736289 0.377481 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1897(6) 0.6108(5) 0.6869(6) 0.050(2) Uani 1 1 d . . . . .
C7 C 0.1452(6) 0.6088(5) 0.7595(7) 0.057(3) Uani 1 1 d . . . . .
H7 H 0.093347 0.589876 0.743120 0.069 Uiso 1 1 calc R U . . .
C8 C 0.1794(7) 0.6357(6) 0.8585(8) 0.065(3) Uani 1 1 d . . . . .
H8 H 0.148633 0.634176 0.906577 0.078 Uiso 1 1 calc R U . . .
C9 C 0.2949(7) 0.6661(6) 0.8149(7) 0.061(3) Uani 1 1 d . . . . .
H9 H 0.345895 0.686388 0.832862 0.073 Uiso 1 1 calc R U . . .
C10 C 0.2670(6) 0.6410(6) 0.7163(7) 0.063(3) Uani 1 1 d . . . . .
H10 H 0.298917 0.643867 0.669586 0.076 Uiso 1 1 calc R U . . .
C11 C 0.1103(4) 0.5285(3) 0.5699(5) 0.0435(18) Uani 1 1 d G . . . .
C16 C 0.1284(4) 0.4752(3) 0.6378(5) 0.068(3) Uani 1 1 d G . . . .
H16 H 0.170524 0.478459 0.698738 0.082 Uiso 1 1 calc R U . . .
C15 C 0.0836(5) 0.4172(3) 0.6147(7) 0.088(4) Uani 1 1 d G . . . .
H15 H 0.095776 0.381539 0.660172 0.105 Uiso 1 1 calc R U . . .
C14 C 0.0207(5) 0.4123(3) 0.5237(7) 0.097(5) Uani 1 1 d G . . . .
H14 H -0.009233 0.373462 0.508265 0.116 Uiso 1 1 calc R U . . .
C13 C 0.0026(5) 0.4655(5) 0.4558(6) 0.092(3) Uani 1 1 d G . . . .
H13 H -0.039494 0.462304 0.394923 0.110 Uiso 1 1 calc R U . . .
C12 C 0.0474(4) 0.5236(4) 0.4789(5) 0.092(3) Uani 1 1 d G . . . .
H12 H 0.035254 0.559224 0.433488 0.110 Uiso 1 1 calc R U . . .
C17 C 0.5759(7) 0.6082(6) 0.1522(10) 0.078(4) Uani 1 1 d . . . . .
H17 H 0.530482 0.585650 0.112644 0.093 Uiso 1 1 calc R U . . .
C18 C 0.6512(6) 0.5849(6) 0.1509(10) 0.081(4) Uani 1 1 d . . . . .
H18 H 0.656613 0.547371 0.113289 0.097 Uiso 1 1 calc R U . . .
C19 C 0.7194(6) 0.6195(5) 0.2078(8) 0.056(2) Uani 1 1 d . . . . .
C20 C 0.7063(6) 0.6705(5) 0.2648(10) 0.062(3) Uani 1 1 d . . . . .
H20 H 0.750605 0.693369 0.306408 0.074 Uiso 1 1 calc R U . . .
C21 C 0.6292(6) 0.6894(5) 0.2628(9) 0.063(3) Uani 1 1 d . . . . .
H21 H 0.622245 0.724838 0.303868 0.075 Uiso 1 1 calc R U . . .
C22 C 0.8160(6) 0.5305(4) 0.1982(8) 0.052(2) Uani 1 1 d . . . . .
C23 C 0.7808(6) 0.4843(5) 0.2511(9) 0.064(3) Uani 1 1 d . . . . .
H23 H 0.748607 0.497748 0.293855 0.077 Uiso 1 1 calc R U . . .
C24 C 0.7950(7) 0.4182(5) 0.2383(9) 0.063(3) Uani 1 1 d . . . . .
H24 H 0.770287 0.387250 0.271462 0.075 Uiso 1 1 calc R U . . .
C25 C 0.8796(6) 0.4423(5) 0.1365(10) 0.065(3) Uani 1 1 d . . . . .
H25 H 0.914748 0.428013 0.098137 0.078 Uiso 1 1 calc R U . . .
C26 C 0.8698(6) 0.5083(4) 0.1437(10) 0.064(3) Uani 1 1 d . . . . .
H26 H 0.898218 0.537856 0.112955 0.077 Uiso 1 1 calc R U . . .
C27 C 0.8561(3) 0.6472(3) 0.1957(5) 0.047(2) Uani 1 1 d G . . . .
C28 C 0.9342(4) 0.6475(3) 0.2634(5) 0.071(3) Uani 1 1 d G . . . .
H28 H 0.948987 0.615570 0.315003 0.085 Uiso 1 1 calc R U . . .
C29 C 0.9903(3) 0.6955(4) 0.2538(6) 0.083(4) Uani 1 1 d G . . . .
H29 H 1.042624 0.695641 0.299042 0.099 Uiso 1 1 calc R U . . .
C30 C 0.9683(5) 0.7432(3) 0.1766(7) 0.083(4) Uani 1 1 d G . . . .
H30 H 1.005829 0.775286 0.170208 0.100 Uiso 1 1 calc R U . . .
C31 C 0.8901(5) 0.7429(3) 0.1090(6) 0.083(4) Uani 1 1 d G . . . .
H31 H 0.875398 0.774862 0.057333 0.100 Uiso 1 1 calc R U . . .
C32 C 0.8340(4) 0.6950(3) 0.1185(5) 0.063(3) Uani 1 1 d G . . . .
H32 H 0.781760 0.694792 0.073292 0.075 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6401(5) 0.5517(3) 0.4486(5) 0.171(2) Uani 1 1 d . . . . .
Cl2 Cl 0.4962(6) 0.5593(5) 0.5189(8) 0.252(5) Uani 1 1 d . . . . .
C33 C 0.5513(14) 0.5936(10) 0.4473(19) 0.153(8) Uani 1 1 d . . . . .
H33A H 0.565407 0.638222 0.472057 0.184 Uiso 1 1 calc R U . . .
H33B H 0.517917 0.596614 0.376089 0.184 Uiso 1 1 calc R U . . .
N7 N 0.6391(14) 0.3603(12) 0.3876(18) 0.189(6) Uani 1 1 d D U . . .
C34 C 0.5002(14) 0.4163(13) 0.296(2) 0.189(6) Uani 1 1 d D U . . .
H34A H 0.473696 0.391733 0.235067 0.283 Uiso 1 1 calc R U . . .
H34B H 0.509684 0.460668 0.277177 0.283 Uiso 1 1 calc R U . . .
H34C H 0.466005 0.416912 0.343033 0.283 Uiso 1 1 calc R U . . .
C35 C 0.5788(16) 0.3850(14) 0.348(2) 0.189(6) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6690(13) . ?
I1 Cu2 2.7207(14) . ?
I1 Cu07 2.7480(15) 1_554 ?
I2 Cu1 2.7383(15) . ?
I2 Cu2 2.6240(14) . ?
I2 Cu06 2.7024(16) 3_455 ?
I003 Cu1 2.6783(15) 1_556 ?
I003 Cu06 2.7354(16) 3_456 ?
I003 Cu07 2.6589(15) . ?
I004 Cu2 2.7236(15) 3_545 ?
I004 Cu06 2.6402(14) . ?
I004 Cu07 2.7436(15) 3_544 ?
Cu1 Cu2 2.6240(16) . ?
Cu1 Cu06 2.6869(16) 3_455 ?
Cu1 Cu07 2.6863(16) 1_554 ?
Cu1 N1 2.048(7) . ?
Cu2 Cu06 2.6346(16) 3_455 ?
Cu2 Cu07 2.6976(17) 1_554 ?
Cu2 N4 2.024(7) . ?
Cu06 Cu07 2.6599(17) 3_544 ?
Cu06 N6 2.024(8) . ?
Cu07 N3 2.024(7) . ?
N1 C1 1.324(12) . ?
N1 C5 1.337(12) . ?
N2 C3 1.443(11) . ?
N2 C6 1.382(11) . ?
N2 C11 1.401(9) . ?
N3 C8 1.322(13) . ?
N3 C9 1.348(12) . ?
N4 C17 1.296(13) . ?
N4 C21 1.339(12) . ?
N5 C19 1.417(11) . ?
N5 C22 1.419(11) . ?
N5 C27 1.420(9) . ?
N6 C24 1.357(12) . ?
N6 C25 1.323(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.348(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(14) . ?
C3 C4 1.381(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(12) . ?
C6 C10 1.404(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.404(13) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.373(13) . ?
C10 H10 0.9300 . ?
C11 C16 1.3900 . ?
C11 C12 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.365(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(14) . ?
C19 C20 1.339(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.355(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.399(14) . ?
C22 C26 1.386(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(13) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.355(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
Cl1 C33 1.73(2) . ?
Cl2 C33 1.66(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
N7 C35 1.135(11) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C35 1.469(12) . ?

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 Cu2 58.26(4) . . ?
Cu1 I1 Cu07 59.44(4) . 1_554 ?
Cu2 I1 Cu07 59.11(4) . 1_554 ?
Cu2 I2 Cu1 58.55(4) . . ?
Cu2 I2 Cu06 59.27(4) . 3_455 ?
Cu06 I2 Cu1 59.18(4) 3_455 . ?
Cu1 I003 Cu06 59.50(4) 1_556 3_456 ?
Cu07 I003 Cu1 60.44(4) . 1_556 ?
Cu07 I003 Cu06 59.07(4) . 3_456 ?
Cu2 I004 Cu07 59.13(4) 3_545 3_544 ?
Cu06 I004 Cu2 58.81(4) . 3_545 ?
Cu06 I004 Cu07 59.18(4) . 3_544 ?
I1 Cu1 I2 113.06(5) . . ?
I1 Cu1 I003 112.82(5) . 1_554 ?
I1 Cu1 Cu06 110.52(5) . 3_455 ?
I1 Cu1 Cu07 61.74(4) . 1_554 ?
I003 Cu1 I2 114.09(4) 1_554 . ?
I003 Cu1 Cu06 61.31(4) 1_554 3_455 ?
I003 Cu1 Cu07 59.42(4) 1_554 1_554 ?
Cu2 Cu1 I1 61.86(4) . . ?
Cu2 Cu1 I2 58.55(4) . . ?
Cu2 Cu1 I003 110.50(5) . 1_554 ?
Cu2 Cu1 Cu06 59.47(4) . 3_455 ?
Cu2 Cu1 Cu07 61.05(5) . 1_554 ?
Cu06 Cu1 I2 59.74(4) 3_455 . ?
Cu07 Cu1 I2 108.89(5) 1_554 . ?
Cu07 Cu1 Cu06 59.35(5) 1_554 3_455 ?
N1 Cu1 I1 107.8(2) . . ?
N1 Cu1 I2 101.7(2) . . ?
N1 Cu1 I003 106.3(2) . 1_554 ?
N1 Cu1 Cu2 142.8(2) . . ?
N1 Cu1 Cu06 141.5(2) . 3_455 ?
N1 Cu1 Cu07 149.4(2) . 1_554 ?
I1 Cu2 I004 114.69(5) . 3_455 ?
I2 Cu2 I1 115.11(5) . . ?
I2 Cu2 I004 111.89(5) . 3_455 ?
I2 Cu2 Cu1 62.91(4) . . ?
I2 Cu2 Cu06 61.85(4) . 3_455 ?
I2 Cu2 Cu07 112.05(5) . 1_554 ?
Cu1 Cu2 I1 59.89(4) . . ?
Cu1 Cu2 I004 110.69(5) . 3_455 ?
Cu1 Cu2 Cu06 61.45(4) . 3_455 ?
Cu1 Cu2 Cu07 60.62(5) . 1_554 ?
Cu06 Cu2 I1 110.53(5) 3_455 . ?
Cu06 Cu2 I004 59.02(4) 3_455 3_455 ?
Cu06 Cu2 Cu07 59.83(5) 3_455 1_554 ?
Cu07 Cu2 I1 60.95(4) 1_554 . ?
Cu07 Cu2 I004 60.80(4) 1_554 3_455 ?
N4 Cu2 I1 103.2(2) . . ?
N4 Cu2 I2 109.1(2) . . ?
N4 Cu2 I004 101.3(3) . 3_455 ?
N4 Cu2 Cu1 147.7(3) . . ?
N4 Cu2 Cu06 145.7(2) . 3_455 ?
N4 Cu2 Cu07 138.8(2) . 1_554 ?
I2 Cu06 I003 113.40(5) 3_545 3_544 ?
I004 Cu06 I2 112.05(5) . 3_545 ?
I004 Cu06 I003 114.65(5) . 3_544 ?
I004 Cu06 Cu1 111.34(5) . 3_545 ?
I004 Cu06 Cu07 62.35(4) . 3_544 ?
Cu1 Cu06 I2 61.07(4) 3_545 3_545 ?
Cu1 Cu06 I003 59.19(4) 3_545 3_544 ?
Cu2 Cu06 I2 58.88(4) 3_545 3_545 ?
Cu2 Cu06 I003 108.44(5) 3_545 3_544 ?
Cu2 Cu06 I004 62.17(4) 3_545 . ?
Cu2 Cu06 Cu1 59.08(4) 3_545 3_545 ?
Cu2 Cu06 Cu07 61.26(5) 3_545 3_544 ?
Cu07 Cu06 I2 110.77(5) 3_544 3_545 ?
Cu07 Cu06 I003 59.03(4) 3_544 3_544 ?
Cu07 Cu06 Cu1 60.32(4) 3_544 3_545 ?
N6 Cu06 I2 102.7(3) . 3_545 ?
N6 Cu06 I003 103.2(2) . 3_544 ?
N6 Cu06 I004 109.6(2) . . ?
N6 Cu06 Cu1 139.0(2) . 3_545 ?
N6 Cu06 Cu2 147.7(3) . 3_545 ?
N6 Cu06 Cu07 146.2(3) . 3_544 ?
I003 Cu07 I1 110.93(5) . 1_556 ?
I003 Cu07 I004 113.77(5) . 3_456 ?
I003 Cu07 Cu1 60.14(4) . 1_556 ?
I003 Cu07 Cu2 108.85(5) . 1_556 ?
I003 Cu07 Cu06 61.90(4) . 3_456 ?
I004 Cu07 I1 113.16(5) 3_456 1_556 ?
Cu1 Cu07 I1 58.82(4) 1_556 1_556 ?
Cu1 Cu07 I004 108.23(5) 1_556 3_456 ?
Cu1 Cu07 Cu2 58.34(4) 1_556 1_556 ?
Cu2 Cu07 I1 59.94(4) 1_556 1_556 ?
Cu2 Cu07 I004 60.07(4) 1_556 3_456 ?
Cu06 Cu07 I1 108.93(5) 3_456 1_556 ?
Cu06 Cu07 I004 58.48(4) 3_456 3_456 ?
Cu06 Cu07 Cu1 60.34(4) 3_456 1_556 ?
Cu06 Cu07 Cu2 58.91(4) 3_456 1_556 ?
N3 Cu07 I1 103.0(3) . 1_556 ?
N3 Cu07 I003 109.8(2) . . ?
N3 Cu07 I004 105.4(2) . 3_456 ?
N3 Cu07 Cu1 146.0(2) . 1_556 ?
N3 Cu07 Cu2 141.2(3) . 1_556 ?
N3 Cu07 Cu06 147.8(3) . 3_456 ?
C1 N1 Cu1 123.4(6) . . ?
C1 N1 C5 117.2(7) . . ?
C5 N1 Cu1 119.4(6) . . ?
C6 N2 C3 119.5(7) . . ?
C6 N2 C11 121.8(7) . . ?
C11 N2 C3 116.8(6) . . ?
C8 N3 Cu07 123.3(6) . . ?
C8 N3 C9 116.6(8) . . ?
C9 N3 Cu07 120.0(7) . . ?
C17 N4 Cu2 119.8(7) . . ?
C17 N4 C21 116.0(8) . . ?
C21 N4 Cu2 124.0(6) . . ?
C19 N5 C22 120.5(8) . . ?
C19 N5 C27 118.0(7) . . ?
C22 N5 C27 120.6(7) . . ?
C24 N6 Cu06 118.2(6) . . ?
C25 N6 Cu06 125.3(6) . . ?
C25 N6 C24 116.4(8) . . ?
N1 C1 H1 117.5 . . ?
N1 C1 C2 125.0(9) . . ?
C2 C1 H1 117.5 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.1(9) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 N2 122.2(8) . . ?
C4 C3 N2 119.6(9) . . ?
C4 C3 C2 118.2(8) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(9) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.3(9) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 C10 121.1(8) . . ?
C7 C6 N2 121.4(9) . . ?
C7 C6 C10 117.5(8) . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(9) . . ?
C8 C7 H7 120.5 . . ?
N3 C8 C7 123.8(9) . . ?
N3 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
N3 C9 H9 118.0 . . ?
N3 C9 C10 124.0(9) . . ?
C10 C9 H9 118.0 . . ?
C6 C10 H10 120.5 . . ?
C9 C10 C6 119.1(9) . . ?
C9 C10 H10 120.5 . . ?
C16 C11 N2 120.7(5) . . ?
C16 C11 C12 120.0 . . ?
C12 C11 N2 119.2(5) . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
N4 C17 H17 117.3 . . ?
N4 C17 C18 125.4(11) . . ?
C18 C17 H17 117.3 . . ?
C17 C18 H18 121.2 . . ?
C17 C18 C19 117.6(10) . . ?
C19 C18 H18 121.2 . . ?
C18 C19 N5 119.8(8) . . ?
C20 C19 N5 122.9(9) . . ?
C20 C19 C18 117.3(9) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(9) . . ?
C21 C20 H20 119.5 . . ?
N4 C21 C20 122.6(9) . . ?
N4 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C23 C22 N5 119.2(8) . . ?
C26 C22 N5 122.2(8) . . ?
C26 C22 C23 118.6(8) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.3(9) . . ?
C24 C23 H23 120.8 . . ?
N6 C24 C23 122.7(9) . . ?
N6 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
N6 C25 H25 117.2 . . ?
N6 C25 C26 125.7(10) . . ?
C26 C25 H25 117.2 . . ?
C22 C26 H26 121.1 . . ?
C25 C26 C22 117.9(9) . . ?
C25 C26 H26 121.1 . . ?
C28 C27 N5 119.7(5) . . ?
C28 C27 C32 120.0 . . ?
C32 C27 N5 120.3(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
Cl1 C33 H33A 108.7 . . ?
Cl1 C33 H33B 108.7 . . ?
Cl2 C33 Cl1 114.4(11) . . ?
Cl2 C33 H33A 108.7 . . ?
Cl2 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
N7 C35 C34 179(4) . . ?

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 178.3(8) . . . . ?
Cu1 N1 C5 C4 -176.9(8) . . . . ?
Cu2 N4 C17 C18 172.8(12) . . . . ?
Cu2 N4 C21 C20 -171.4(9) . . . . ?
Cu06 N6 C24 C23 -175.8(10) . . . . ?
Cu06 N6 C25 C26 175.3(10) . . . . ?
Cu07 N3 C8 C7 -175.5(9) . . . . ?
Cu07 N3 C9 C10 175.3(9) . . . . ?
N1 C1 C2 C3 -1.1(16) . . . . ?
N2 C3 C4 C5 -179.4(8) . . . . ?
N2 C6 C7 C8 -179.6(10) . . . . ?
N2 C6 C10 C9 179.3(10) . . . . ?
N2 C11 C16 C15 -175.1(7) . . . . ?
N2 C11 C12 C13 175.2(7) . . . . ?
N3 C9 C10 C6 0.8(18) . . . . ?
N4 C17 C18 C19 -2(2) . . . . ?
N5 C19 C20 C21 179.2(11) . . . . ?
N5 C22 C23 C24 177.0(11) . . . . ?
N5 C22 C26 C25 -177.3(11) . . . . ?
N5 C27 C28 C29 -179.5(7) . . . . ?
N5 C27 C32 C31 179.5(7) . . . . ?
N6 C25 C26 C22 -2(2) . . . . ?
C1 N1 C5 C4 1.1(14) . . . . ?
C1 C2 C3 N2 -179.2(9) . . . . ?
C1 C2 C3 C4 0.3(14) . . . . ?
C2 C3 C4 C5 1.1(14) . . . . ?
C3 N2 C6 C7 159.7(10) . . . . ?
C3 N2 C6 C10 -18.9(15) . . . . ?
C3 N2 C11 C16 124.8(8) . . . . ?
C3 N2 C11 C12 -50.3(10) . . . . ?
C3 C4 C5 N1 -1.8(15) . . . . ?
C5 N1 C1 C2 0.4(15) . . . . ?
C6 N2 C3 C2 118.4(11) . . . . ?
C6 N2 C3 C4 -61.1(14) . . . . ?
C6 N2 C11 C16 -39.5(12) . . . . ?
C6 N2 C11 C12 145.4(8) . . . . ?
C6 C7 C8 N3 -0.3(19) . . . . ?
C7 C6 C10 C9 0.7(16) . . . . ?
C8 N3 C9 C10 -2.0(18) . . . . ?
C9 N3 C8 C7 1.7(18) . . . . ?
C10 C6 C7 C8 -0.9(16) . . . . ?
C11 N2 C3 C2 -46.2(13) . . . . ?
C11 N2 C3 C4 134.3(9) . . . . ?
C11 N2 C6 C7 -36.4(15) . . . . ?
C11 N2 C6 C10 145.0(10) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C17 N4 C21 C20 3.2(18) . . . . ?
C17 C18 C19 N5 -178.1(12) . . . . ?
C17 C18 C19 C20 4.1(19) . . . . ?
C18 C19 C20 C21 -3.1(18) . . . . ?
C19 N5 C22 C23 -38.6(15) . . . . ?
C19 N5 C22 C26 144.7(11) . . . . ?
C19 N5 C27 C28 130.9(8) . . . . ?
C19 N5 C27 C32 -48.5(11) . . . . ?
C19 C20 C21 N4 -0.6(19) . . . . ?
C21 N4 C17 C18 -2(2) . . . . ?
C22 N5 C19 C18 -33.2(16) . . . . ?
C22 N5 C19 C20 144.4(11) . . . . ?
C22 N5 C27 C28 -59.6(11) . . . . ?
C22 N5 C27 C32 120.9(8) . . . . ?
C22 C23 C24 N6 2.1(19) . . . . ?
C23 C22 C26 C25 6.0(17) . . . . ?
C24 N6 C25 C26 -2.4(18) . . . . ?
C25 N6 C24 C23 2.2(18) . . . . ?
C26 C22 C23 C24 -6.2(17) . . . . ?
C27 N5 C19 C18 136.2(11) . . . . ?
C27 N5 C19 C20 -46.2(15) . . . . ?
C27 N5 C22 C23 152.2(10) . . . . ?
C27 N5 C22 C26 -24.5(16) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?

_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
;
