# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_CP_1
_audit_block_doi                 10.5517/ccdc.csd.cc2gfglz
_database_code_depnum_ccdc_archive 'CCDC 2277061'
loop_
_audit_author_name
_audit_author_address
'Jian Luan'
;Northeastern University
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V121 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-06-26
_diffrn_source_power             1.5
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C4(H4), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 ? 
;
_chemical_name_common            ?
_chemical_formula_sum            'C7 H7 Cu I N2 O'
_chemical_formula_moiety         'C7 H7 Cu I N2 O'
_chemical_formula_weight         325.59
_chemical_melting_point          ?
_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'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3490(5)
_cell_length_b                   4.7530(2)
_cell_length_c                   18.9761(6)
_cell_angle_alpha                90
_cell_angle_beta                 125.299(2)
_cell_angle_gamma                90
_cell_volume                     909.02(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8903
_cell_measurement_theta_min      2.204
_cell_measurement_theta_max      28.265
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.379
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    5.750
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;
 ? 
;
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           30.0
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            8219
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         28.265
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2253
_reflns_number_gt                1562
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND, Vers. 3.2h (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+1.7339P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2253
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.702
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.36842(3) -0.49255(8) -0.37129(2) 0.05322(15) Uani 1 1 d . . . . .
Cu1 Cu 0.47563(8) -0.5725(3) -0.21046(5) 0.0980(4) Uani 1 1 d . . . . .
O1 O 0.0497(4) -0.0578(8) -0.1119(3) 0.0663(11) Uani 1 1 d . . . . .
N1 N 0.3527(4) -0.4939(10) -0.1746(3) 0.0523(11) Uani 1 1 d . . . . .
N2 N 0.0572(5) -0.5012(8) -0.0715(3) 0.0553(12) Uani 1 1 d . . . . .
H2 H 0.088481 -0.666517 -0.067607 0.066 Uiso 1 1 d R U . . .
C1 C 0.2562(6) -0.3073(15) -0.2164(4) 0.0708(18) Uani 1 1 d . . . . .
H1 H 0.245390 -0.215181 -0.263313 0.085 Uiso 1 1 calc R U . . .
C2 C 0.1706(6) -0.2411(13) -0.1944(4) 0.0626(15) Uani 1 1 d . . . . .
H2A H 0.104073 -0.108184 -0.226123 0.075 Uiso 1 1 calc R U . . .
C3 C 0.1842(4) -0.3723(10) -0.1257(3) 0.0378(9) Uani 1 1 d . . . . .
C4 C 0.2831(6) -0.5676(12) -0.0821(4) 0.0580(15) Uani 1 1 d . . . . .
H4 H 0.294722 -0.664505 -0.035565 0.070 Uiso 1 1 calc R U . . .
C5 C 0.3659(5) -0.6200(15) -0.1079(4) 0.0610(15) Uani 1 1 d . . . . .
H5 H 0.433998 -0.750160 -0.076754 0.073 Uiso 1 1 calc R U . . .
C6 C 0.0910(5) -0.2979(10) -0.1016(3) 0.0411(10) Uani 1 1 d . . . . .
C7 C -0.0309(6) -0.4634(13) -0.0444(4) 0.0654(17) Uani 1 1 d . . . . .
H7A H -0.059235 -0.268525 -0.053141 0.079 Uiso 1 1 calc R U . . .
H7B H -0.109269 -0.579000 -0.080389 0.079 Uiso 1 1 calc R U . . .


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 2.5577(8) . ?
I1 Cu1 2.5786(10) 2_654 ?
Cu1 Cu1 3.0506(9) 2_654 ?
Cu1 Cu1 3.0506(9) 2_644 ?
Cu1 N1 2.025(4) . ?
O1 C6 1.219(5) . ?
N1 C1 1.320(7) . ?
N1 C5 1.323(6) . ?
N2 H2 0.8601 . ?
N2 C6 1.307(6) . ?
N2 C7 1.458(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(7) . ?
C2 H2A 0.9300 . ?
C2 C3 1.366(6) . ?
C3 C4 1.367(7) . ?
C3 C6 1.505(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(6) . ?
C5 H5 0.9300 . ?
C7 C7 1.435(12) 3_545 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 72.87(2) . 2_654 ?
I1 Cu1 I1 121.64(4) . 2_644 ?
I1 Cu1 Cu1 53.88(3) . 2_654 ?
I1 Cu1 Cu1 53.250(19) 2_644 2_644 ?
I1 Cu1 Cu1 127.45(5) 2_644 2_654 ?
I1 Cu1 Cu1 69.02(4) . 2_644 ?
Cu1 Cu1 Cu1 102.34(4) 2_644 2_654 ?
N1 Cu1 I1 113.69(13) . . ?
N1 Cu1 I1 112.64(13) . 2_644 ?
N1 Cu1 Cu1 114.90(13) . 2_654 ?
N1 Cu1 Cu1 135.09(14) . 2_644 ?
C1 N1 Cu1 120.9(3) . . ?
C1 N1 C5 116.6(4) . . ?
C5 N1 Cu1 122.4(4) . . ?
C6 N2 H2 118.1 . . ?
C6 N2 C7 123.7(4) . . ?
C7 N2 H2 118.2 . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.7(5) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 C4 117.5(4) . . ?
C2 C3 C6 119.3(4) . . ?
C4 C3 C6 123.2(4) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 123.2(5) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
O1 C6 N2 123.5(4) . . ?
O1 C6 C3 119.6(4) . . ?
N2 C6 C3 116.9(4) . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C7 C7 N2 112.7(6) 3_545 . ?
C7 C7 H7A 109.1 3_545 . ?
C7 C7 H7B 109.1 3_545 . ?
H7A C7 H7B 107.8 . . ?

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 -179.0(5) . . . . ?
Cu1 N1 C5 C4 179.6(5) . . . . ?
N1 C1 C2 C3 0.2(10) . . . . ?
C1 N1 C5 C4 1.0(10) . . . . ?
C1 C2 C3 C4 -0.6(9) . . . . ?
C1 C2 C3 C6 179.6(5) . . . . ?
C2 C3 C4 C5 1.2(9) . . . . ?
C2 C3 C6 O1 -33.7(7) . . . . ?
C2 C3 C6 N2 145.2(5) . . . . ?
C3 C4 C5 N1 -1.5(10) . . . . ?
C4 C3 C6 O1 146.5(6) . . . . ?
C4 C3 C6 N2 -34.5(8) . . . . ?
C5 N1 C1 C2 -0.4(10) . . . . ?
C6 N2 C7 C7 -120.6(7) . . . 3_545 ?
C6 C3 C4 C5 -179.0(5) . . . . ?
C7 N2 C6 O1 -1.8(9) . . . . ?
C7 N2 C6 C3 179.3(5) . . . . ?

####################################################################### 
# 
# 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_CP_2
_audit_block_doi                 10.5517/ccdc.csd.cc2gfgm0
_database_code_depnum_ccdc_archive 'CCDC 2277062'
loop_
_audit_author_name
_audit_author_address
'Jian Luan'
;Northeastern University
China
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-07-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        CP_2
_chemical_formula_moiety         
'C36.275 H41.275 Cl0.824 Cu4 I4 N8 O4, 2.725(C H Cl3), C2 H3 N'
_chemical_formula_sum            'C41 H46 Cl9 Cu4 I4 N9 O4'
_chemical_formula_weight         1809.67
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   24.0552(16)
_cell_length_b                   9.5569(6)
_cell_length_c                   25.9626(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.200(2)
_cell_angle_gamma                90
_cell_volume                     5968.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.666
_cell_measurement_theta_min      2.293
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.924
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1112 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.7415.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3468
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            96368
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.606
_diffrn_reflns_theta_min         2.271
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9966
_reflns_number_total             16761
_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 V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.293
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         16761
_refine_ls_number_restraints     455
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      1.057
_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)+(0.0329P)²+113.8165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl8A-C41A = Cl9A-C41A = Cl7A-C41A
 1.79 with sigma of 0.01
 Cl8A-Cl9A
 2.82 with sigma of 0.02
 Cl9A-Cl7A
 2.82 with sigma of 0.02
 Cl7A-Cl8A
 2.82 with sigma of 0.02
 C14-C13 \\sim C14A-C13
 with sigma of 0.02
 O2A-C13 \\sim O2-C13
 with sigma of 0.02
 O1A-C6 \\sim O1-C6
 with sigma of 0.02
3. Restrained planarity
 C15A, C16A, C17A, N2, C18A, C14A, C13
 with sigma of 0.1
 C15, C16, C17, N2, C18, C14, C13
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N2 \\sim O2 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim
O2A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim C18A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Cl7 \\sim Cl8 \\sim Cl9 \\sim C41 \\sim C41A \\sim Cl7A \\sim Cl8A \\sim Cl9A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O1 \\sim O1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C39) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cl8) \\sim Ueq, Uanis(Cl7) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(Cl9)
\\sim Ueq, Uanis(Cl8A) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(Cl7A) \\sim Ueq,
Uanis(Cl9A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N2, O2, C13, C14, C15, C16, C17, C18, O2A, C14A, C15A, C16A, C17A, C18A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C41A, Cl7A, Cl8A, Cl9A, C41, Cl7, Cl8, Cl9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O1, O1A, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(C41A)=Sof(H41A)=Sof(Cl7A)=Sof(Cl8A)=Sof(Cl9A)=1-FVAR(1)
 Sof(Cl7)=Sof(Cl8)=Sof(Cl9)=Sof(C41)=Sof(H41)=FVAR(1)
 Sof(O2A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(H17A)=Sof(C18A)=Sof(H18A)=1-FVAR(2)
 Sof(O2)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=
 Sof(C18)=Sof(H18)=FVAR(2)
 Sof(O1A)=1-FVAR(3)
 Sof(O1)=FVAR(3)
 Fixed Y: C14A(0.75119)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C12(H12), C25(H25), C30(H30), C37(H37), C38(H38), C41(H41), C41A(H41A)
7.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b), C26(H26a,H26b),
 C27(H27a,H27b), C28(H28a,H28b), C29(H29a,H29b)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), N3(H3), C3(H3a), N4(H4), C5(H5), N7(H7a), N8(H8), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C33(H33),
  C34(H34), C35(H35), C36(H36), C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A)
7.d Idealised Me refined as rotating group:
 C40(H40a,H40b,H40c)
;
_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 0.31654(3) 0.67337(7) 0.69118(3) 0.04140(16) Uani 1 1 d . . . . .
Cu1 Cu 0.20700(6) 0.59423(15) 0.70897(5) 0.0468(3) Uani 1 1 d . . . . .
O1 O 0.099(2) 0.5599(15) 0.5254(14) 0.044(6) Uani 0.67(12) 1 d D U P A 1
N1 N 0.1714(3) 0.7189(9) 0.6540(3) 0.0391(19) Uani 1 1 d . . . . .
C1 C 0.1814(5) 0.8569(11) 0.6565(4) 0.050(3) Uani 1 1 d . . . . .
H1 H 0.201162 0.892347 0.684398 0.060 Uiso 1 1 calc R . . . .
Cl1 Cl 0.2883(2) 0.8180(7) 0.5415(3) 0.135(2) Uani 1 1 d . . . . .
I2 I 0.18253(3) 0.32740(8) 0.69535(3) 0.04263(17) Uani 1 1 d . . . . .
Cu2 Cu 0.28881(5) 0.41011(14) 0.71489(5) 0.0426(3) Uani 1 1 d . . . . .
N2 N -0.1679(4) 0.7945(9) 0.6561(3) 0.0430(18) Uani 1 1 d . U . . .
O2 O -0.0903(13) 0.9451(16) 0.5279(15) 0.036(5) Uani 0.39(3) 1 d D U P B 1
C2 C 0.1631(5) 0.9473(13) 0.6189(5) 0.058(3) Uani 1 1 d . . . . .
H2 H 0.171171 1.042255 0.621374 0.070 Uiso 1 1 calc R . . . .
Cl2 Cl 0.3139(3) 1.0332(8) 0.4705(3) 0.165(3) Uani 1 1 d . . . . .
I3 I 0.31501(3) 0.34282(8) 0.81176(3) 0.04350(17) Uani 1 1 d . . . . .
Cu3 Cu 0.20668(6) 0.42003(15) 0.79158(5) 0.0453(3) Uani 1 1 d . . . . .
N3 N 0.0588(3) 0.7680(8) 0.5017(3) 0.0323(17) Uani 1 1 d . . . . .
H3 H 0.056539 0.855581 0.509084 0.039 Uiso 1 1 calc R . . . .
O3 O 0.3858(3) 0.4246(8) 0.5242(3) 0.055(2) Uani 1 1 d . . . . .
C3 C 0.1329(5) 0.8974(11) 0.5774(4) 0.048(3) Uani 1 1 d . . . . .
H3A H 0.120541 0.957679 0.551684 0.057 Uiso 1 1 calc R . . . .
Cl3 Cl 0.2248(3) 0.8411(10) 0.4499(3) 0.172(3) Uani 1 1 d . . . . .
I4 I 0.17885(3) 0.68397(8) 0.80278(3) 0.04125(16) Uani 1 1 d . . . . .
Cu4 Cu 0.28840(6) 0.60449(15) 0.78730(5) 0.0452(3) Uani 1 1 d . . . . .
N4 N -0.0615(3) 0.7291(8) 0.5011(3) 0.0312(16) Uani 1 1 d . . . . .
H4 H -0.065445 0.640675 0.505959 0.037 Uiso 1 1 calc R . . . .
C4 C 0.1213(4) 0.7553(10) 0.5751(4) 0.036(2) Uani 1 1 d . . . . .
O4 O 0.5481(4) 0.1161(9) 0.5617(3) 0.064(2) Uani 1 1 d . . . . .
Cl4 Cl 0.5652(2) 0.4535(9) 0.7359(3) 0.160(3) Uani 1 1 d . . . . .
N5 N 0.3323(3) 0.2823(9) 0.6663(3) 0.0390(19) Uani 1 1 d . . . . .
C5 C 0.1421(4) 0.6709(10) 0.6142(4) 0.038(2) Uani 1 1 d . . . . .
H5 H 0.135193 0.575237 0.612492 0.046 Uiso 1 1 calc R . . . .
Cl5 Cl 0.5019(3) 0.2697(10) 0.6691(2) 0.170(3) Uani 1 1 d . . . . .
N6 N 0.6734(4) 0.2369(9) 0.6616(3) 0.042(2) Uani 1 1 d . . . . .
C6 C 0.0901(4) 0.6849(9) 0.5320(3) 0.0316(19) Uani 1 1 d D U . . .
Cl6 Cl 0.4479(3) 0.4700(10) 0.7359(4) 0.186(3) Uani 1 1 d . . . . .
C7 C 0.0286(4) 0.7158(10) 0.4571(3) 0.0307(19) Uani 1 1 d . . . . .
H7 H 0.026029 0.613740 0.459844 0.037 Uiso 1 1 calc R . . . .
N7 N 0.4468(3) 0.2478(9) 0.5180(3) 0.043(2) Uani 1 1 d . . . . .
H7A H 0.459002 0.172358 0.532209 0.051 Uiso 1 1 calc R . . . .
N8 N 0.5655(4) 0.2922(9) 0.5071(3) 0.040(2) Uani 1 1 d . . . . .
H8 H 0.580092 0.373752 0.503747 0.048 Uiso 1 1 calc R . . . .
C8 C 0.0599(4) 0.7518(12) 0.4080(4) 0.040(2) Uani 1 1 d . . . . .
H8A H 0.065355 0.852205 0.406317 0.048 Uiso 1 1 calc R . . . .
H8B H 0.096202 0.707793 0.408919 0.048 Uiso 1 1 calc R . . . .
C9 C 0.0289(5) 0.7037(15) 0.3600(4) 0.057(3) Uani 1 1 d . . . . .
H9A H 0.049479 0.730267 0.329398 0.069 Uiso 1 1 calc R . . . .
H9B H 0.025013 0.602721 0.360194 0.069 Uiso 1 1 calc R . . . .
C10 C -0.0280(5) 0.7723(16) 0.3594(4) 0.061(4) Uani 1 1 d . . . . .
H10A H -0.023707 0.873072 0.357777 0.073 Uiso 1 1 calc R . . . .
H10B H -0.048285 0.742513 0.328937 0.073 Uiso 1 1 calc R . . . .
C11 C -0.0608(4) 0.7339(13) 0.4069(3) 0.042(2) Uani 1 1 d . . . . .
H11A H -0.067084 0.633647 0.407308 0.050 Uiso 1 1 calc R . . . .
H11B H -0.096678 0.779909 0.405714 0.050 Uiso 1 1 calc R . . . .
C12 C -0.0305(4) 0.7763(9) 0.4557(3) 0.0285(18) Uani 1 1 d . . . . .
H12 H -0.027982 0.878661 0.456622 0.034 Uiso 1 1 calc R . . . .
C13 C -0.0836(4) 0.8161(10) 0.5349(3) 0.0344(18) Uani 1 1 d D U . . .
C14 C -0.1155(17) 0.756(3) 0.5795(12) 0.036(2) Uani 0.39(3) 1 d D U P B 1
C15 C -0.1161(13) 0.612(3) 0.5911(12) 0.039(3) Uani 0.39(3) 1 d . U P B 1
H15 H -0.098707 0.548425 0.569388 0.046 Uiso 0.39(3) 1 calc R . P B 1
C16 C -0.1427(14) 0.566(3) 0.6349(12) 0.043(3) Uani 0.39(3) 1 d . U P B 1
H16 H -0.144545 0.471411 0.642741 0.051 Uiso 0.39(3) 1 calc R . P B 1
C17 C -0.1667(13) 0.666(4) 0.6672(13) 0.043(3) Uani 0.39(3) 1 d . U P B 1
H17 H -0.182464 0.636875 0.698048 0.052 Uiso 0.39(3) 1 calc R . P B 1
C18 C -0.138(3) 0.844(11) 0.612(2) 0.037(3) Uani 0.39(3) 1 d . U P B 1
H18 H -0.134829 0.939656 0.605782 0.044 Uiso 0.39(3) 1 calc R . P B 1
C19 C 0.3348(6) 0.1471(12) 0.6744(5) 0.065(4) Uani 1 1 d . . . . .
H19 H 0.317359 0.111567 0.703506 0.078 Uiso 1 1 calc R . . . .
C20 C 0.3612(7) 0.0560(13) 0.6429(6) 0.088(6) Uani 1 1 d . . . . .
H20 H 0.363813 -0.038175 0.651630 0.105 Uiso 1 1 calc R . . . .
C21 C 0.3844(6) 0.1050(12) 0.5973(5) 0.062(4) Uani 1 1 d . . . . .
H21 H 0.400717 0.043323 0.574176 0.074 Uiso 1 1 calc R . . . .
C22 C 0.3827(4) 0.2470(10) 0.5870(4) 0.035(2) Uani 1 1 d . . . . .
C23 C 0.3559(4) 0.3315(11) 0.6235(4) 0.039(2) Uani 1 1 d . . . . .
H23 H 0.354483 0.427412 0.617463 0.046 Uiso 1 1 calc R . . . .
C24 C 0.4073(4) 0.3166(10) 0.5411(4) 0.038(2) Uani 1 1 d . . . . .
C25 C 0.4718(4) 0.2925(10) 0.4691(3) 0.0321(19) Uani 1 1 d . . . . .
H25 H 0.472581 0.395001 0.468009 0.039 Uiso 1 1 calc R . . . .
C26 C 0.4373(4) 0.2377(12) 0.4217(4) 0.042(2) Uani 1 1 d . . . . .
H26A H 0.435007 0.136403 0.422996 0.050 Uiso 1 1 calc R . . . .
H26B H 0.399881 0.274991 0.423042 0.050 Uiso 1 1 calc R . . . .
C27 C 0.4647(5) 0.2820(14) 0.3722(4) 0.053(3) Uani 1 1 d . . . . .
H27A H 0.465150 0.383346 0.370194 0.063 Uiso 1 1 calc R . . . .
H27B H 0.443352 0.246832 0.343236 0.063 Uiso 1 1 calc R . . . .
C28 C 0.5234(5) 0.2273(15) 0.3692(4) 0.058(3) Uani 1 1 d . . . . .
H28A H 0.540405 0.258972 0.337503 0.069 Uiso 1 1 calc R . . . .
H28B H 0.522804 0.125824 0.368924 0.069 Uiso 1 1 calc R . . . .
C29 C 0.5573(4) 0.2782(13) 0.4148(4) 0.048(3) Uani 1 1 d . . . . .
H29A H 0.594421 0.238859 0.412875 0.058 Uiso 1 1 calc R . . . .
H29B H 0.560631 0.379231 0.413149 0.058 Uiso 1 1 calc R . . . .
C30 C 0.5313(4) 0.2375(11) 0.4655(3) 0.033(2) Uani 1 1 d . . . . .
H30 H 0.530564 0.135220 0.467944 0.039 Uiso 1 1 calc R . . . .
C31 C 0.5751(5) 0.2206(12) 0.5504(4) 0.046(3) Uani 1 1 d . . . . .
C32 C 0.6162(4) 0.2819(10) 0.5882(4) 0.036(2) Uani 1 1 d . . . . .
C33 C 0.6342(6) 0.4186(12) 0.5866(5) 0.060(3) Uani 1 1 d . . . . .
H33 H 0.620863 0.479556 0.561486 0.071 Uiso 1 1 calc R . . . .
C34 C 0.6731(6) 0.4645(13) 0.6235(5) 0.070(4) Uani 1 1 d . . . . .
H34 H 0.687139 0.555099 0.622899 0.084 Uiso 1 1 calc R . . . .
C35 C 0.6895(6) 0.3693(12) 0.6606(5) 0.067(4) Uani 1 1 d . . . . .
H35 H 0.713380 0.400224 0.686393 0.081 Uiso 1 1 calc R . . . .
C36 C 0.6377(4) 0.1940(11) 0.6268(4) 0.040(2) Uani 1 1 d . . . . .
H36 H 0.626164 0.101177 0.627682 0.048 Uiso 1 1 calc R . . . .
C37 C 0.2606(7) 0.9322(19) 0.4958(6) 0.093(5) Uani 1 1 d . . . . .
H37 H 0.234497 0.994758 0.513298 0.112 Uiso 1 1 calc R . . . .
C38 C 0.5023(8) 0.358(2) 0.7279(7) 0.103(6) Uani 1 1 d . U . . .
H38 H 0.500567 0.287736 0.755340 0.124 Uiso 1 1 calc R . . . .
C39 C 0.2210(7) 0.3229(19) 0.5403(7) 0.075(4) Uani 1 1 d . U . . .
N9 N 0.2054(7) 0.216(2) 0.5388(7) 0.121(6) Uani 1 1 d . U . . .
C40 C 0.2413(10) 0.453(3) 0.5354(11) 0.153(9) Uani 1 1 d . U . . .
H40A H 0.220066 0.502954 0.510026 0.230 Uiso 1 1 calc GR . . . .
H40B H 0.279465 0.448227 0.524756 0.230 Uiso 1 1 calc GR . . . .
H40C H 0.238999 0.500562 0.567859 0.230 Uiso 1 1 calc GR . . . .
Cl7 Cl 0.0481(3) 0.4541(12) 0.7737(4) 0.147(4) Uani 0.725(9) 1 d . U P C -1
Cl8 Cl -0.0687(3) 0.4600(13) 0.7655(4) 0.162(4) Uani 0.725(9) 1 d . U P C -1
Cl9 Cl -0.0120(6) 0.2942(18) 0.8381(6) 0.211(5) Uani 0.725(9) 1 d . U P C -1
C41 C -0.0090(15) 0.359(5) 0.7796(15) 0.159(7) Uani 0.725(9) 1 d . U P C -1
H41 H -0.007246 0.281083 0.755111 0.191 Uiso 0.725(9) 1 calc R . P C -1
C41A C 0.0102(13) 0.073(4) 0.8178(12) 0.236(11) Uani 0.275(9) 1 d D U P C -2
H41A H 0.017150 -0.017363 0.834315 0.283 Uiso 0.275(9) 1 calc R . P C -2
Cl7A Cl 0.0645(12) 0.134(5) 0.7765(14) 0.247(13) Uani 0.275(9) 1 d D U P C -2
Cl8A Cl -0.0501(12) 0.080(4) 0.7774(13) 0.223(12) Uani 0.275(9) 1 d D U P C -2
Cl9A Cl 0.0005(16) 0.217(5) 0.8612(13) 0.223(9) Uani 0.275(9) 1 d D U P C -2
O2A O -0.0706(10) 0.9430(13) 0.5353(10) 0.045(5) Uani 0.61(3) 1 d D U P B 2
C14A C -0.1188(12) 0.751190 0.5766(8) 0.035(2) Uani 0.61(3) 1 d D U P B 2
C15A C -0.1340(9) 0.608(2) 0.5783(8) 0.040(3) Uani 0.61(3) 1 d . U P B 2
H15A H -0.122753 0.546998 0.552480 0.048 Uiso 0.61(3) 1 calc R . P B 2
C16A C -0.1654(9) 0.562(2) 0.6186(8) 0.043(3) Uani 0.61(3) 1 d . U P B 2
H16A H -0.175539 0.468349 0.620555 0.052 Uiso 0.61(3) 1 calc R . P B 2
C17A C -0.1814(10) 0.651(2) 0.6549(8) 0.046(3) Uani 0.61(3) 1 d . U P B 2
H17A H -0.203161 0.616031 0.681454 0.055 Uiso 0.61(3) 1 calc R . P B 2
C18A C -0.1396(16) 0.841(7) 0.6168(13) 0.037(3) Uani 0.61(3) 1 d . U P B 2
H18A H -0.132572 0.936101 0.614609 0.044 Uiso 0.61(3) 1 calc R . P B 2
O1A O 0.079(3) 0.560(3) 0.531(3) 0.042(8) Uani 0.33(12) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.7816(16) . ?
I1 Cu2 2.6752(15) . ?
I1 Cu4 2.6703(15) . ?
Cu1 N1 2.045(8) . ?
Cu1 I2 2.6407(16) . ?
Cu1 Cu2 2.6441(19) . ?
Cu1 Cu3 2.7151(18) . ?
Cu1 I4 2.6716(15) . ?
Cu1 Cu4 2.8199(17) . ?
O1 C6 1.225(14) . ?
N1 C1 1.342(14) . ?
N1 C5 1.330(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(15) . ?
Cl1 C37 1.74(2) . ?
I2 Cu2 2.7222(15) . ?
I2 Cu3 2.7117(15) . ?
Cu2 I3 2.6692(14) . ?
Cu2 Cu3 2.8114(17) . ?
Cu2 Cu4 2.6429(18) . ?
Cu2 N5 2.046(8) . ?
N2 Cu3 2.041(8) 2_556 ?
N2 C17 1.26(4) . ?
N2 C18 1.44(6) . ?
N2 C17A 1.41(3) . ?
N2 C18A 1.30(4) . ?
O2 C13 1.256(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(14) . ?
Cl2 C37 1.737(18) . ?
I3 Cu3 2.7567(16) . ?
I3 Cu4 2.6577(16) . ?
Cu3 I4 2.6262(16) . ?
Cu3 Cu4 2.6431(19) . ?
N3 H3 0.8600 . ?
N3 C6 1.347(11) . ?
N3 C7 1.452(11) . ?
O3 C24 1.235(12) . ?
C3 H3A 0.9300 . ?
C3 C4 1.388(14) . ?
Cl3 C37 1.707(18) . ?
I4 Cu4 2.7733(16) . ?
Cu4 N6 2.048(9) 2_656 ?
N4 H4 0.8600 . ?
N4 C12 1.469(10) . ?
N4 C13 1.321(11) . ?
C4 C5 1.389(12) . ?
C4 C6 1.504(13) . ?
O4 C31 1.227(13) . ?
Cl4 C38 1.78(2) . ?
N5 C19 1.310(14) . ?
N5 C23 1.337(12) . ?
C5 H5 0.9300 . ?
Cl5 C38 1.74(2) . ?
N6 C35 1.324(15) . ?
N6 C36 1.310(12) . ?
C6 O1A 1.224(18) . ?
Cl6 C38 1.70(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.522(13) . ?
C7 C12 1.536(12) . ?
N7 H7A 0.8600 . ?
N7 C24 1.303(12) . ?
N7 C25 1.471(11) . ?
N8 H8 0.8600 . ?
N8 C30 1.452(12) . ?
N8 C31 1.335(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.521(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.518(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.511(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.514(12) . ?
C12 H12 0.9800 . ?
C13 C14 1.508(17) . ?
C13 O2A 1.252(15) . ?
C13 C14A 1.510(14) . ?
C14 C15 1.40(4) . ?
C14 C18 1.31(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.38(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.40(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.354(16) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(15) . ?
C22 C23 1.403(13) . ?
C22 C24 1.489(13) . ?
C23 H23 0.9300 . ?
C25 H25 0.9800 . ?
C25 C26 1.570(13) . ?
C25 C30 1.529(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.506(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.507(16) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.515(15) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.510(13) . ?
C30 H30 0.9800 . ?
C31 C32 1.509(14) . ?
C32 C33 1.377(15) . ?
C32 C36 1.406(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.407(17) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(16) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9800 . ?
C38 H38 0.9800 . ?
C39 N9 1.09(2) . ?
C39 C40 1.34(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
Cl7 C41 1.66(4) . ?
Cl8 C41 1.77(4) . ?
Cl9 C41 1.64(4) . ?
C41 H41 0.9800 . ?
C41A H41A 0.9800 . ?
C41A Cl7A 1.789(10) . ?
C41A Cl8A 1.788(10) . ?
C41A Cl9A 1.788(10) . ?
C14A C15A 1.41(2) . ?
C14A C18A 1.44(5) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.37(2) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.33(3) . ?
C17A H17A 0.9300 . ?
C18A H18A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 I1 Cu1 57.93(4) . . ?
Cu4 I1 Cu1 62.26(4) . . ?
Cu4 I1 Cu2 59.26(4) . . ?
I1 Cu1 Cu4 56.94(4) . . ?
N1 Cu1 I1 96.9(3) . . ?
N1 Cu1 I2 112.1(2) . . ?
N1 Cu1 Cu2 137.6(3) . . ?
N1 Cu1 Cu3 155.0(3) . . ?
N1 Cu1 I4 110.0(2) . . ?
N1 Cu1 Cu4 140.5(2) . . ?
I2 Cu1 I1 116.82(6) . . ?
I2 Cu1 Cu2 62.01(5) . . ?
I2 Cu1 Cu3 60.82(5) . . ?
I2 Cu1 I4 112.02(6) . . ?
I2 Cu1 Cu4 106.50(6) . . ?
Cu2 Cu1 I1 59.02(4) . . ?
Cu2 Cu1 Cu3 63.27(5) . . ?
Cu2 Cu1 I4 110.58(5) . . ?
Cu2 Cu1 Cu4 57.75(5) . . ?
Cu3 Cu1 I1 107.65(5) . . ?
Cu3 Cu1 Cu4 57.01(5) . . ?
I4 Cu1 I1 107.90(5) . . ?
I4 Cu1 Cu3 58.35(4) . . ?
I4 Cu1 Cu4 60.59(4) . . ?
C1 N1 Cu1 117.7(6) . . ?
C5 N1 Cu1 124.1(7) . . ?
C5 N1 C1 118.1(9) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.9(10) . . ?
C2 C1 H1 119.1 . . ?
Cu1 I2 Cu2 59.06(4) . . ?
Cu1 I2 Cu3 60.95(4) . . ?
Cu3 I2 Cu2 62.31(4) . . ?
I1 Cu2 I2 117.71(5) . . ?
I1 Cu2 Cu3 107.92(5) . . ?
Cu1 Cu2 I1 63.05(5) . . ?
Cu1 Cu2 I2 58.93(5) . . ?
Cu1 Cu2 I3 112.85(5) . . ?
Cu1 Cu2 Cu3 59.60(5) . . ?
I2 Cu2 Cu3 58.66(4) . . ?
I3 Cu2 I1 112.65(5) . . ?
I3 Cu2 I2 108.91(5) . . ?
I3 Cu2 Cu3 60.33(4) . . ?
Cu4 Cu2 I1 60.28(5) . . ?
Cu4 Cu2 Cu1 64.47(5) . . ?
Cu4 Cu2 I2 109.32(5) . . ?
Cu4 Cu2 I3 60.04(4) . . ?
Cu4 Cu2 Cu3 57.87(5) . . ?
N5 Cu2 I1 106.9(2) . . ?
N5 Cu2 Cu1 138.1(2) . . ?
N5 Cu2 I2 101.2(3) . . ?
N5 Cu2 I3 108.5(2) . . ?
N5 Cu2 Cu3 145.0(2) . . ?
N5 Cu2 Cu4 149.4(3) . . ?
C17 N2 Cu3 115.4(17) . 2_556 ?
C17 N2 C18 120(4) . . ?
C18 N2 Cu3 125(4) . 2_556 ?
C18A N2 C17A 116(3) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(11) . . ?
C3 C2 H2 119.9 . . ?
Cu2 I3 Cu3 62.39(4) . . ?
Cu4 I3 Cu2 59.49(4) . . ?
Cu4 I3 Cu3 58.40(4) . . ?
Cu1 Cu3 Cu2 57.13(5) . . ?
Cu1 Cu3 I3 108.00(5) . . ?
I2 Cu3 Cu1 58.23(4) . . ?
I2 Cu3 Cu2 59.03(4) . . ?
I2 Cu3 I3 106.68(5) . . ?
N2 Cu3 Cu1 152.8(3) 2_546 . ?
N2 Cu3 I2 108.9(3) 2_546 . ?
N2 Cu3 Cu2 140.9(3) 2_546 . ?
N2 Cu3 I3 98.6(3) 2_546 . ?
N2 Cu3 I4 111.9(2) 2_546 . ?
N2 Cu3 Cu4 139.6(3) 2_546 . ?
I3 Cu3 Cu2 57.28(4) . . ?
I4 Cu3 Cu1 60.00(4) . . ?
I4 Cu3 I2 111.20(5) . . ?
I4 Cu3 Cu2 106.91(5) . . ?
I4 Cu3 I3 118.50(6) . . ?
I4 Cu3 Cu4 63.51(5) . . ?
Cu4 Cu3 Cu1 63.49(5) . . ?
Cu4 Cu3 I2 109.63(5) . . ?
Cu4 Cu3 Cu2 57.87(5) . . ?
Cu4 Cu3 I3 58.92(5) . . ?
C6 N3 H3 118.7 . . ?
C6 N3 C7 122.7(8) . . ?
C7 N3 H3 118.7 . . ?
C2 C3 H3A 120.8 . . ?
C2 C3 C4 118.4(10) . . ?
C4 C3 H3A 120.8 . . ?
Cu1 I4 Cu4 62.35(4) . . ?
Cu3 I4 Cu1 61.65(4) . . ?
Cu3 I4 Cu4 58.54(4) . . ?
I1 Cu4 Cu1 60.81(4) . . ?
I1 Cu4 I4 108.18(5) . . ?
Cu2 Cu4 I1 60.46(4) . . ?
Cu2 Cu4 Cu1 57.79(5) . . ?
Cu2 Cu4 I3 60.47(4) . . ?
Cu2 Cu4 Cu3 64.26(5) . . ?
Cu2 Cu4 I4 107.55(5) . . ?
I3 Cu4 I1 113.18(5) . . ?
I3 Cu4 Cu1 107.80(6) . . ?
I3 Cu4 I4 116.82(5) . . ?
Cu3 Cu4 I1 113.25(5) . . ?
Cu3 Cu4 Cu1 59.50(5) . . ?
Cu3 Cu4 I3 62.67(5) . . ?
Cu3 Cu4 I4 57.95(4) . . ?
I4 Cu4 Cu1 57.06(4) . . ?
N6 Cu4 I1 109.7(3) 2_656 . ?
N6 Cu4 Cu1 142.9(3) 2_656 . ?
N6 Cu4 Cu2 153.1(3) 2_656 . ?
N6 Cu4 I3 108.6(2) 2_656 . ?
N6 Cu4 Cu3 135.8(3) 2_656 . ?
N6 Cu4 I4 99.3(3) 2_656 . ?
C12 N4 H4 118.4 . . ?
C13 N4 H4 118.4 . . ?
C13 N4 C12 123.1(8) . . ?
C3 C4 C5 117.8(9) . . ?
C3 C4 C6 124.7(9) . . ?
C5 C4 C6 117.5(9) . . ?
C19 N5 Cu2 120.9(7) . . ?
C19 N5 C23 117.5(9) . . ?
C23 N5 Cu2 121.5(7) . . ?
N1 C5 C4 123.7(9) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C35 N6 Cu4 118.3(7) . 2_646 ?
C36 N6 Cu4 123.0(7) . 2_646 ?
C36 N6 C35 118.4(10) . . ?
O1 C6 N3 125.8(18) . . ?
O1 C6 C4 117.3(18) . . ?
N3 C6 C4 116.6(8) . . ?
O1A C6 N3 116(3) . . ?
O1A C6 C4 124(3) . . ?
N3 C7 H7 108.5 . . ?
N3 C7 C8 110.1(7) . . ?
N3 C7 C12 110.5(7) . . ?
C8 C7 H7 108.5 . . ?
C8 C7 C12 110.7(7) . . ?
C12 C7 H7 108.5 . . ?
C24 N7 H7A 118.3 . . ?
C24 N7 C25 123.4(8) . . ?
C25 N7 H7A 118.3 . . ?
C30 N8 H8 118.7 . . ?
C31 N8 H8 118.7 . . ?
C31 N8 C30 122.5(9) . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 112.2(8) . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 C8 108.5(9) . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.1(10) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C12 111.6(8) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
N4 C12 C7 109.7(7) . . ?
N4 C12 C11 110.2(7) . . ?
N4 C12 H12 108.5 . . ?
C7 C12 H12 108.5 . . ?
C11 C12 C7 111.2(7) . . ?
C11 C12 H12 108.5 . . ?
O2 C13 N4 125(2) . . ?
O2 C13 C14 115(2) . . ?
N4 C13 C14 118.4(13) . . ?
N4 C13 C14A 116.5(8) . . ?
O2A C13 N4 120.9(14) . . ?
O2A C13 C14A 122.1(14) . . ?
C15 C14 C13 123(2) . . ?
C18 C14 C13 117(4) . . ?
C18 C14 C15 119(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 120(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118(3) . . ?
C17 C16 H16 120.9 . . ?
N2 C17 C16 122(3) . . ?
N2 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
N2 C18 H18 119.8 . . ?
C14 C18 N2 120(7) . . ?
C14 C18 H18 119.8 . . ?
N5 C19 H19 118.0 . . ?
N5 C19 C20 124.0(11) . . ?
C20 C19 H19 118.0 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(11) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 118.9(10) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 116.5(9) . . ?
C21 C22 C24 125.5(9) . . ?
C23 C22 C24 117.9(9) . . ?
N5 C23 C22 123.8(10) . . ?
N5 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
O3 C24 N7 124.3(9) . . ?
O3 C24 C22 119.4(9) . . ?
N7 C24 C22 115.8(9) . . ?
N7 C25 H25 108.8 . . ?
N7 C25 C26 111.4(8) . . ?
N7 C25 C30 109.7(7) . . ?
C26 C25 H25 108.8 . . ?
C30 C25 H25 108.8 . . ?
C30 C25 C26 109.2(8) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C25 110.1(8) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C26 C27 C28 111.0(9) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.5(9) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 112.0(9) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
N8 C30 C25 111.1(8) . . ?
N8 C30 C29 108.7(8) . . ?
N8 C30 H30 108.7 . . ?
C25 C30 H30 108.7 . . ?
C29 C30 C25 110.8(8) . . ?
C29 C30 H30 108.7 . . ?
O4 C31 N8 121.9(10) . . ?
O4 C31 C32 120.4(10) . . ?
N8 C31 C32 117.3(9) . . ?
C33 C32 C31 123.6(9) . . ?
C33 C32 C36 118.2(9) . . ?
C36 C32 C31 118.1(9) . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 118.9(10) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 121.4 . . ?
C35 C34 C33 117.2(12) . . ?
C35 C34 H34 121.4 . . ?
N6 C35 C34 124.1(12) . . ?
N6 C35 H35 117.9 . . ?
C34 C35 H35 117.9 . . ?
N6 C36 C32 123.0(10) . . ?
N6 C36 H36 118.5 . . ?
C32 C36 H36 118.5 . . ?
Cl1 C37 H37 108.2 . . ?
Cl2 C37 Cl1 108.9(11) . . ?
Cl2 C37 H37 108.2 . . ?
Cl3 C37 Cl1 110.3(10) . . ?
Cl3 C37 Cl2 113.0(10) . . ?
Cl3 C37 H37 108.2 . . ?
Cl4 C38 H38 107.8 . . ?
Cl5 C38 Cl4 110.6(11) . . ?
Cl5 C38 H38 107.8 . . ?
Cl6 C38 Cl4 108.4(12) . . ?
Cl6 C38 Cl5 114.2(12) . . ?
Cl6 C38 H38 107.8 . . ?
N9 C39 C40 172(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl7 C41 Cl8 111(2) . . ?
Cl7 C41 H41 108.5 . . ?
Cl8 C41 H41 108.5 . . ?
Cl9 C41 Cl7 109(2) . . ?
Cl9 C41 Cl8 111(2) . . ?
Cl9 C41 H41 108.5 . . ?
Cl7A C41A H41A 115.1 . . ?
Cl8A C41A H41A 115.1 . . ?
Cl8A C41A Cl7A 103.2(12) . . ?
Cl8A C41A Cl9A 103.6(12) . . ?
Cl9A C41A H41A 115.1 . . ?
Cl9A C41A Cl7A 103.1(12) . . ?
C15A C14A C13 124.3(12) . . ?
C15A C14A C18A 117(2) . . ?
C18A C14A C13 118(2) . . ?
C14A C15A H15A 120.7 . . ?
C16A C15A C14A 118.6(17) . . ?
C16A C15A H15A 120.7 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0(19) . . ?
C17A C16A H16A 120.0 . . ?
N2 C17A H17A 117.6 . . ?
C16A C17A N2 124.8(19) . . ?
C16A C17A H17A 117.6 . . ?
N2 C18A C14A 123(5) . . ?
N2 C18A H18A 118.3 . . ?
C14A C18A H18A 118.3 . . ?

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 174.5(10) . . . . ?
Cu1 N1 C5 C4 -175.4(8) . . . . ?
N1 C1 C2 C3 1(2) . . . . ?
C1 N1 C5 C4 0.0(16) . . . . ?
C1 C2 C3 C4 0.4(19) . . . . ?
Cu2 N5 C19 C20 177.7(14) . . . . ?
Cu2 N5 C23 C22 -175.3(8) . . . . ?
O2 C13 C14 C15 176(3) . . . . ?
O2 C13 C14 C18 -12(5) . . . . ?
C2 C3 C4 C5 -1.5(17) . . . . ?
C2 C3 C4 C6 -178.5(11) . . . . ?
Cu3 N2 C17 C16 178.7(15) 2_556 . . . ?
Cu3 N2 C18 C14 -178(3) 2_556 . . . ?
Cu3 N2 C17A C16A 170.2(11) 2_556 . . . ?
Cu3 N2 C18A C14A -172(2) 2_556 . . . ?
N3 C7 C8 C9 -178.0(9) . . . . ?
N3 C7 C12 N4 -63.1(9) . . . . ?
N3 C7 C12 C11 174.7(8) . . . . ?
C3 C4 C5 N1 1.4(16) . . . . ?
C3 C4 C6 O1 156(3) . . . . ?
C3 C4 C6 N3 -19.0(15) . . . . ?
C3 C4 C6 O1A -178(5) . . . . ?
Cu4 N6 C35 C34 170.4(12) 2_646 . . . ?
Cu4 N6 C36 C32 -172.8(8) 2_646 . . . ?
N4 C13 C14 C15 10(5) . . . . ?
N4 C13 C14 C18 -178(3) . . . . ?
N4 C13 C14A C15A -7(3) . . . . ?
N4 C13 C14A C18A 175(2) . . . . ?
O4 C31 C32 C33 -158.0(12) . . . . ?
O4 C31 C32 C36 22.8(16) . . . . ?
N5 C19 C20 C21 -4(3) . . . . ?
C5 N1 C1 C2 -1.2(18) . . . . ?
C5 C4 C6 O1 -21(3) . . . . ?
C5 C4 C6 N3 164.0(9) . . . . ?
C5 C4 C6 O1A 5(5) . . . . ?
C6 N3 C7 C8 -101.7(10) . . . . ?
C6 N3 C7 C12 135.7(9) . . . . ?
C6 C4 C5 N1 178.6(9) . . . . ?
C7 N3 C6 O1 2(3) . . . . ?
C7 N3 C6 C4 176.8(8) . . . . ?
C7 N3 C6 O1A -23(5) . . . . ?
C7 C8 C9 C10 58.3(13) . . . . ?
N7 C25 C26 C27 -178.5(9) . . . . ?
N7 C25 C30 N8 -60.8(10) . . . . ?
N7 C25 C30 C29 178.2(9) . . . . ?
N8 C31 C32 C33 15.4(17) . . . . ?
N8 C31 C32 C36 -163.8(10) . . . . ?
C8 C7 C12 N4 174.6(7) . . . . ?
C8 C7 C12 C11 52.4(10) . . . . ?
C8 C9 C10 C11 -59.0(14) . . . . ?
C9 C10 C11 C12 58.3(14) . . . . ?
C10 C11 C12 N4 -176.1(9) . . . . ?
C10 C11 C12 C7 -54.2(12) . . . . ?
C12 N4 C13 O2 14(2) . . . . ?
C12 N4 C13 C14 179(2) . . . . ?
C12 N4 C13 O2A -13.4(19) . . . . ?
C12 N4 C13 C14A 174.3(16) . . . . ?
C12 C7 C8 C9 -55.5(11) . . . . ?
C13 N4 C12 C7 121.4(9) . . . . ?
C13 N4 C12 C11 -115.8(10) . . . . ?
C13 C14 C15 C16 175(3) . . . . ?
C13 C14 C18 N2 -178(4) . . . . ?
C13 C14A C15A C16A 179.0(19) . . . . ?
C13 C14A C18A N2 -176(3) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C15 C14 C18 N2 -6(7) . . . . ?
C15 C16 C17 N2 4(2) . . . . ?
C17 N2 C18 C14 8(6) . . . . ?
C18 N2 C17 C16 -7(4) . . . . ?
C18 C14 C15 C16 3(5) . . . . ?
C19 N5 C23 C22 0.2(17) . . . . ?
C19 C20 C21 C22 4(3) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C20 C21 C22 C24 177.8(13) . . . . ?
C21 C22 C23 N5 -0.3(16) . . . . ?
C21 C22 C24 O3 150.2(12) . . . . ?
C21 C22 C24 N7 -22.1(17) . . . . ?
C23 N5 C19 C20 2(2) . . . . ?
C23 C22 C24 O3 -30.3(15) . . . . ?
C23 C22 C24 N7 157.4(10) . . . . ?
C24 N7 C25 C26 -85.8(12) . . . . ?
C24 N7 C25 C30 153.1(10) . . . . ?
C24 C22 C23 N5 -179.9(9) . . . . ?
C25 N7 C24 O3 1.3(17) . . . . ?
C25 N7 C24 C22 173.2(9) . . . . ?
C25 C26 C27 C28 58.5(13) . . . . ?
C26 C25 C30 N8 176.8(8) . . . . ?
C26 C25 C30 C29 55.9(11) . . . . ?
C26 C27 C28 C29 -57.9(14) . . . . ?
C27 C28 C29 C30 56.6(14) . . . . ?
C28 C29 C30 N8 -178.8(9) . . . . ?
C28 C29 C30 C25 -56.5(13) . . . . ?
C30 N8 C31 O4 -13.2(17) . . . . ?
C30 N8 C31 C32 173.5(9) . . . . ?
C30 C25 C26 C27 -57.2(11) . . . . ?
C31 N8 C30 C25 96.6(11) . . . . ?
C31 N8 C30 C29 -141.2(10) . . . . ?
C31 C32 C33 C34 -179.4(12) . . . . ?
C31 C32 C36 N6 -179.6(10) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C33 C32 C36 N6 1.1(17) . . . . ?
C33 C34 C35 N6 4(2) . . . . ?
C35 N6 C36 C32 0.5(17) . . . . ?
C36 N6 C35 C34 -3(2) . . . . ?
C36 C32 C33 C34 -0.2(19) . . . . ?
O2A C13 C14A C15A -179(2) . . . . ?
O2A C13 C14A C18A 2(4) . . . . ?
C14A C15A C16A C17A 0.5(17) . . . . ?
C15A C14A C18A N2 5(5) . . . . ?
C15A C16A C17A N2 -0.8(17) . . . . ?
C17A N2 C18A C14A -5(4) . . . . ?
C18A N2 C17A C16A 3(3) . . . . ?
C18A C14A C15A C16A -2(3) . . . . ?


_olex2_submission_original_sample_id CP_2
_olex2_submission_special_instructions 'No special instructions were received'
