# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_5_sq
_database_code_depnum_ccdc_archive 'CCDC 2143067'
loop_
_audit_author_name
_audit_author_address
'bingwen zhong'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;
_audit_creation_date             2021-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C48 H38 Cu4 I4 N6), C4 H6 N2'
_chemical_formula_sum            'C28 H26 Cu2 I2 N5'
_chemical_formula_weight         813.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   13.4390(16)
_cell_length_b                   28.091(4)
_cell_length_c                   9.4068(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3551.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5623
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.494
_cell_measurement_theta_min      2.606
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.461
_exptl_absorpt_coefficient_mu    2.957
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1355 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.7849.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15098
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.726
_diffrn_reflns_theta_min         2.606
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                1962
_reflns_number_total             2275
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.057
_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)+(0.0849P)²+4.0775P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1300
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, H11 of C11
 At 1.2 times of:
  H3 of C3, H13 of C13, H14 of C14, H4 of C4
2. Rigid bond restraints
 C1, N1
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Fixed Sof: H11(0.25) H8A(0.5) H8B(0.5) H8C(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C13(H13), C3(H3), C14(H14)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 1.0000 0.76248(2) 0.50823(4) 0.03184(17) Uani 1 2 d S T P . .
Cu2 Cu 0.5000 0.31475(3) 0.7500 0.0263(2) Uani 1 4 d S T P . .
Cu1 Cu 1.0000 0.72317(3) 0.7500 0.0305(2) Uani 1 4 d S T P . .
N3 N 0.6315(3) 0.34934(16) 0.7500 0.0290(9) Uani 1 2 d S T P . .
N2 N 1.0000 0.6525(2) 0.7500 0.0273(13) Uani 1 4 d S T P . .
C10 C 1.0000 0.4001(2) 0.7500 0.0230(13) Uani 1 4 d S T P . .
C9 C 0.9109(3) 0.42513(18) 0.7500 0.0224(9) Uani 1 2 d S T P . .
C6 C 1.0000 0.4995(2) 0.7500 0.0206(13) Uani 1 4 d S T P . .
C12 C 0.8131(4) 0.39808(19) 0.7500 0.0251(10) Uani 1 2 d S T P . .
C11 C 1.0000 0.3454(3) 0.7500 0.0334(17) Uani 1 4 d S T P . .
H11 H 1.025(13) 0.334(6) 0.679(17) 0.050 Uiso 0.25 1 d R . . A -1
C7 C 0.9091(3) 0.47475(18) 0.7500 0.0225(9) Uani 1 2 d S T P . .
C4 C 1.0000 0.57803(19) 0.6243(5) 0.0342(12) Uani 1 2 d S T P . .
H4 H 1.0000 0.5619 0.5355 0.041 Uiso 1 2 calc RS T P . .
C13 C 0.7661(3) 0.38564(15) 0.6247(4) 0.0346(8) Uani 1 1 d . . . . .
H13 H 0.7952 0.3937 0.5359 0.042 Uiso 1 1 calc R . . . .
C5 C 1.0000 0.5525(3) 0.7500 0.0228(13) Uani 1 4 d S T P . .
C3 C 1.0000 0.6271(2) 0.6289(6) 0.0382(13) Uani 1 2 d S T P . .
H3 H 1.0000 0.6439 0.5413 0.046 Uiso 1 2 calc RS T P . .
C14 C 0.6774(3) 0.36161(15) 0.6288(4) 0.0361(9) Uani 1 1 d . . . . .
H14 H 0.6469 0.3532 0.5413 0.043 Uiso 1 1 calc R . . . .
C1 C 0.7426(6) 0.6822(3) 0.7500 0.0571(18) Uani 1 2 d S TU P . .
C8 C 0.8110(4) 0.5018(2) 0.7500 0.0360(13) Uani 1 2 d S T P . .
H8A H 0.7898 0.5075 0.8482 0.054 Uiso 0.5 1 calc GR . . B -1
H8B H 0.7603 0.4830 0.7005 0.054 Uiso 0.5 1 calc GR . . B -1
H8C H 0.8197 0.5324 0.7012 0.054 Uiso 0.5 1 calc GR . . B -1
N1 N 0.7451(6) 0.6426(3) 0.7500 0.080(2) Uani 1 2 d S TU P . .
C2 C 0.7379(6) 0.7335(4) 0.7500 0.074(3) Uani 1 2 d S T P . .
H2A H 0.7412 0.7452 0.6520 0.111 Uiso 0.5 1 calc GR . . C -1
H2B H 0.7940 0.7463 0.8045 0.111 Uiso 0.5 1 calc GR . . C -1
H2C H 0.6752 0.7438 0.7935 0.111 Uiso 0.5 1 calc GR . . C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu2 2.7072(6) 5 ?
I1 Cu1 2.5282(6) . ?
Cu2 I1 2.7071(6) 5_445 ?
Cu2 I1 2.7071(6) 14_447 ?
Cu2 Cu1 2.5728(14) 5_445 ?
Cu2 N3 2.016(4) 3_656 ?
Cu2 N3 2.016(4) . ?
Cu1 I1 2.5282(6) 10_557 ?
Cu1 Cu2 2.5727(14) 5 ?
Cu1 N2 1.984(7) . ?
N3 C14 1.341(4) . ?
N3 C14 1.341(4) 10_557 ?
N2 C3 1.345(6) . ?
N2 C3 1.345(6) 10_557 ?
C10 C9 1.388(6) . ?
C10 C9 1.388(6) 3_756 ?
C10 C11 1.538(10) . ?
C9 C12 1.519(6) . ?
C9 C7 1.394(7) . ?
C6 C7 1.405(5) . ?
C6 C7 1.405(5) 3_756 ?
C6 C5 1.489(9) . ?
C12 C13 1.382(4) 10_557 ?
C12 C13 1.382(4) . ?
C11 H11 0.82(16) . ?
C7 C8 1.522(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(6) . ?
C4 C3 1.378(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(5) . ?
C5 C4 1.383(6) 10_557 ?
C3 H3 0.9500 . ?
C14 H14 0.9500 . ?
C1 N1 1.112(11) . ?
C1 C2 1.441(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu2 58.75(3) . 5 ?
I1 Cu2 I1 114.30(4) 5_445 14_447 ?
Cu1 Cu2 I1 57.152(18) 5_445 14_447 ?
Cu1 Cu2 I1 57.152(19) 5_445 5_445 ?
N3 Cu2 I1 105.15(7) 3_656 5_445 ?
N3 Cu2 I1 105.15(7) . 5_445 ?
N3 Cu2 I1 105.15(7) 3_656 14_447 ?
N3 Cu2 I1 105.15(7) . 14_447 ?
N3 Cu2 Cu1 118.80(13) . 5_445 ?
N3 Cu2 Cu1 118.81(13) 3_656 5_445 ?
N3 Cu2 N3 122.4(3) 3_656 . ?
I1 Cu1 I1 128.20(4) . 10_557 ?
I1 Cu1 Cu2 64.10(2) . 5 ?
I1 Cu1 Cu2 64.10(2) 10_557 5 ?
N2 Cu1 I1 115.90(2) . . ?
N2 Cu1 I1 115.90(2) . 10_557 ?
N2 Cu1 Cu2 180.0 . 5 ?
C14 N3 Cu2 121.8(2) . . ?
C14 N3 Cu2 121.8(2) 10_557 . ?
C14 N3 C14 116.4(4) . 10_557 ?
C3 N2 Cu1 122.1(3) . . ?
C3 N2 Cu1 122.1(3) 10_557 . ?
C3 N2 C3 115.8(7) . 10_557 ?
C9 C10 C9 119.1(6) . 3_756 ?
C9 C10 C11 120.4(3) 3_756 . ?
C9 C10 C11 120.4(3) . . ?
C10 C9 C12 119.6(5) . . ?
C10 C9 C7 121.4(5) . . ?
C7 C9 C12 119.0(4) . . ?
C7 C6 C7 120.7(6) . 3_756 ?
C7 C6 C5 119.7(3) 3_756 . ?
C7 C6 C5 119.7(3) . . ?
C13 C12 C9 121.5(2) . . ?
C13 C12 C9 121.5(2) 10_557 . ?
C13 C12 C13 117.0(5) 10_557 . ?
C10 C11 H11 113(10) . . ?
C9 C7 C6 118.7(5) . . ?
C9 C7 C8 120.9(4) . . ?
C6 C7 C8 120.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 C6 121.2(3) 10_557 . ?
C4 C5 C4 117.6(7) . 10_557 ?
N2 C3 C4 123.9(5) . . ?
N2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
N3 C14 C13 123.4(3) . . ?
N3 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N1 C1 C2 179.2(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_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 0.000 0.000 -0.723 372.9 78.1 ?
2 0.500 0.500 -0.797 372.9 78.1 ?

_platon_squeeze_void_probe_radius 1.20
_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_a
_database_code_depnum_ccdc_archive 'CCDC 2143068'
loop_
_audit_author_name
_audit_author_address
'bingwen zhong'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;
_audit_creation_date             2021-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H84 Cu6 I6 N12, 2(O), C2 H3 N'
_chemical_formula_sum            'C98 H87 Cu6 I6 N13 O2'
_chemical_formula_weight         2621.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.3961(9)
_cell_length_b                   15.0316(9)
_cell_length_c                   33.541(2)
_cell_angle_alpha                91.323(2)
_cell_angle_beta                 97.137(3)
_cell_angle_gamma                114.728(2)
_cell_volume                     6066.0(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.603
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
;
_exptl_absorpt_special_details   Yellow
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            61580
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.275
_diffrn_ambient_temperature      130.0
_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_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                13221
_reflns_number_total             21331
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.183
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         21331
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0916P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C96) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C18(H18), C22(H22), C24(H24), C26(H26), C32(H32), C40(H40),
 C54(H54), C70(H70), C72(H72), C74(H74), C80(H80), C84(H84), C86(H86), C88(H88),
  C90(H90), C92(H92), C98(H98), C13(H13), C57(H57), C59(H59), C61(H61),
 C31(H31), C63(H63), C2(H2), C67(H67), C17(H17), C69(H69), C71(H71), C9(H9),
 C73(H73), C75(H75), C19(H19), C77(H77), C39(H39), C79(H79), C5(H5), C81(H81),
 C85(H85), C11(H11), C89(H89), C45(H45), C91(H91), C23(H23), C93(H93), C47(H47),
  C95(H95)
3.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C76(H76A,H76B,H76C), C49(H49A,H49B,H49C), C51(H51A,H51B,
 H51C), C55(H55A,H55B,H55C), C15(H15A,H15B,H15C), C37(H37A,H37B,H37C), C41(H41A,
 H41B,H41C), C83(H83A,H83B,H83C), C21(H21A,H21B,H21C), C43(H43A,H43B,H43C),
 C87(H87A,H87B,H87C), C97(H97A,H97B,H97C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.64111(5) 0.44240(4) 0.85886(2) 0.03037(15) Uani 1 1 d . . . . .
N1 N -0.7344(6) -0.7393(5) 0.24626(19) 0.0304(18) Uani 1 1 d . . . . .
I4 I -0.27348(5) 0.59280(4) 0.58214(2) 0.03401(16) Uani 1 1 d . . . . .
N4 N -0.2524(6) -0.3045(5) 0.48022(19) 0.0244(16) Uani 1 1 d . . . . .
I6 I 0.35494(5) 0.34450(5) 0.93042(2) 0.03531(17) Uani 1 1 d . . . . .
N6 N 0.3520(6) 0.2933(5) 0.8097(2) 0.0309(18) Uani 1 1 d . . . . .
I3 I 0.03005(6) 0.70148(5) 0.52059(2) 0.03843(17) Uani 1 1 d . . . . .
N8 N 1.0917(6) 1.1584(5) 1.1697(2) 0.0271(17) Uani 1 1 d . . . . .
I2 I 1.07896(5) 1.00012(4) 1.26235(2) 0.03712(17) Uani 1 1 d . . . . .
N10 N 0.6491(6) 1.3615(5) 0.96198(19) 0.0267(17) Uani 1 1 d . . . . .
I5 I 1.34481(6) 1.09257(5) 1.18343(2) 0.04301(18) Uani 1 1 d . . . . .
N12 N 0.3786(6) 0.4971(5) 0.8452(2) 0.0279(17) Uani 1 1 d . . . . .
Cu1 Cu 0.42858(9) 0.38855(7) 0.86180(3) 0.0266(3) Uani 1 1 d . . . . .
C1 C 0.3263(6) 0.9028(5) 0.8183(2) 0.0180(18) Uani 1 1 d . . . . .
Cu4 Cu -0.15324(9) -0.28049(7) 0.53368(3) 0.0266(3) Uani 1 1 d . . . . .
C4 C 1.0167(7) 1.2930(6) 1.1370(2) 0.023(2) Uani 1 1 d . . . . .
Cu6 Cu 0.53248(9) 1.32197(7) 0.91332(3) 0.0265(3) Uani 1 1 d . . . . .
O1 O 1.1929(15) 1.8252(9) 1.0511(4) 0.187(7) Uani 1 1 d . . . . .
Cu3 Cu 1.19113(9) 1.12216(8) 1.21353(3) 0.0290(3) Uani 1 1 d . . . . .
Cu2 Cu -0.77903(10) -0.03842(8) 0.22721(3) 0.0340(3) Uani 1 1 d . . . . .
Cu5 Cu -0.05691(10) 0.65019(8) 0.58702(3) 0.0324(3) Uani 1 1 d . . . . .
N13 N 0.4690(6) 1.1823(5) 0.8873(2) 0.0287(17) Uani 1 1 d . . . . .
N7 N -0.0301(7) 0.5309(6) 0.6049(2) 0.0362(19) Uani 1 1 d . . . . .
N2 N -0.0975(6) -0.1441(5) 0.5631(2) 0.0333(19) Uani 1 1 d . . . . .
N9 N 1.1468(7) 1.8249(5) 1.1930(2) 0.0344(19) Uani 1 1 d . . . . .
N5 N 0.0323(7) 0.7480(6) 0.6374(2) 0.037(2) Uani 1 1 d . . . . .
N11 N -0.6839(7) -0.0786(6) 0.2711(2) 0.038(2) Uani 1 1 d . . . . .
C6 C -0.2104(8) -0.2833(6) 0.4462(3) 0.031(2) Uani 1 1 d . . . . .
H6 H -0.132323 -0.259468 0.447025 0.038 Uiso 1 1 calc R . . . .
C8 C 0.2682(7) 0.8976(6) 0.7794(2) 0.0224(19) Uani 1 1 d . . . . .
C10 C 0.3762(7) 0.9989(6) 0.8427(2) 0.025(2) Uani 1 1 d . . . . .
C12 C 0.3237(7) 0.6511(6) 0.8212(2) 0.0220(19) Uani 1 1 d . . . . .
C14 C 0.2947(8) 0.5093(6) 0.8571(3) 0.032(2) Uani 1 1 d . . . . .
H14 H 0.251878 0.463779 0.874338 0.038 Uiso 1 1 calc R . . . .
C16 C 0.2961(7) 0.7327(6) 0.8079(2) 0.025(2) Uani 1 1 d . . . . .
C18 C 0.3420(8) 0.2850(6) 0.7373(2) 0.031(2) Uani 1 1 d . . . . .
H18 H 0.380788 0.294224 0.714827 0.037 Uiso 1 1 calc R . . . .
C20 C 0.0394(7) 0.1337(6) 0.6337(2) 0.0247(19) Uani 1 1 d . . . . .
C22 C 1.1051(7) 1.2802(6) 1.1239(2) 0.030(2) Uani 1 1 d . . . . .
H22 H 1.141525 1.317085 1.103238 0.036 Uiso 1 1 calc R . . . .
C24 C 0.8384(8) 1.4079(7) 0.9932(3) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.913217 1.423344 0.990066 0.044 Uiso 1 1 calc R . . . .
C26 C 0.3999(7) 0.3059(6) 0.7769(2) 0.032(2) Uani 1 1 d . . . . .
H26 H 0.478536 0.330764 0.780198 0.039 Uiso 1 1 calc R . . . .
C28 C -0.3886(7) -0.3283(6) 0.4076(2) 0.028(2) Uani 1 1 d . . . . .
C30 C 1.0292(7) 1.4651(6) 1.1428(2) 0.026(2) Uani 1 1 d . . . . .
C32 C 0.7557(8) 1.3834(7) 0.9596(2) 0.040(3) Uani 1 1 d . . . . .
H32 H 0.776455 1.382163 0.933591 0.048 Uiso 1 1 calc R . . . .
C34 C -0.0087(7) 0.0374(6) 0.6082(2) 0.029(2) Uani 1 1 d . . . . .
C36 C 1.0564(7) 1.6406(6) 1.1498(2) 0.0242(19) Uani 1 1 d . . . . .
C38 C 0.2351(7) 0.7228(6) 0.7704(2) 0.0226(19) Uani 1 1 d . . . . .
C40 C 1.1388(8) 1.2138(7) 1.1412(2) 0.032(2) Uani 1 1 d . . . . .
H40 H 1.199946 1.206994 1.132215 0.038 Uiso 1 1 calc R . . . .
C42 C 0.3417(7) 0.8216(6) 0.8331(2) 0.0229(19) Uani 1 1 d . . . . .
C44 C 1.0961(8) 1.4776(6) 1.1841(2) 0.033(2) Uani 1 1 d . . . . .
H44A H 1.143959 1.547537 1.191442 0.049 Uiso 1 1 calc GR . . . .
H44B H 1.142167 1.441412 1.183635 0.049 Uiso 1 1 calc GR . . . .
H44C H 1.045516 1.452081 1.204070 0.049 Uiso 1 1 calc GR . . . .
C46 C -0.4658(7) -0.3452(6) 0.3692(2) 0.0244(19) Uani 1 1 d . . . . .
C48 C 1.0082(7) 1.5399(5) 1.1269(2) 0.0232(19) Uani 1 1 d . . . . .
C50 C -0.6379(7) -0.5538(6) 0.2882(2) 0.030(2) Uani 1 1 d . . . . .
C52 C 0.2218(7) 0.8069(5) 0.7567(2) 0.0212(18) Uani 1 1 d . . . . .
C54 C 1.0036(8) 1.1691(7) 1.1816(3) 0.035(2) Uani 1 1 d . . . . .
H54 H 0.967402 1.130530 1.201937 0.042 Uiso 1 1 calc R . . . .
C56 C 0.1193(7) 0.1486(6) 0.6675(2) 0.027(2) Uani 1 1 d . . . . .
C58 C 0.9844(7) 1.3710(6) 1.1205(2) 0.027(2) Uani 1 1 d . . . . .
C60 C 0.1583(7) 0.2371(6) 0.6917(2) 0.026(2) Uani 1 1 d . . . . .
C62 C 0.0014(7) 0.2054(6) 0.6229(2) 0.027(2) Uani 1 1 d . . . . .
C64 C 0.2291(7) 0.2514(6) 0.7319(2) 0.024(2) Uani 1 1 d . . . . .
C66 C -0.5878(7) -0.4538(6) 0.3122(2) 0.028(2) Uani 1 1 d . . . . .
C68 C -0.6232(7) -0.3817(6) 0.3000(2) 0.029(2) Uani 1 1 d . . . . .
C70 C -0.6297(8) -0.5637(7) 0.2482(3) 0.041(3) Uani 1 1 d . . . . .
H70 H -0.592022 -0.507789 0.234242 0.049 Uiso 1 1 calc R . . . .
C72 C 0.9649(7) 1.2339(6) 1.1650(3) 0.031(2) Uani 1 1 d . . . . .
H72 H 0.901165 1.237198 1.173357 0.038 Uiso 1 1 calc R . . . .
C74 C 1.1341(8) 1.7221(7) 1.1358(3) 0.038(2) Uani 1 1 d . . . . .
H74 H 1.157677 1.716872 1.110682 0.046 Uiso 1 1 calc R . . . .
C76 C -0.0884(8) 0.1870(6) 0.5884(3) 0.037(2) Uani 1 1 d . . . . .
H76A H -0.156414 0.179948 0.598778 0.055 Uiso 1 1 calc GR . . . .
H76B H -0.102532 0.126554 0.572360 0.055 Uiso 1 1 calc GR . . . .
H76C H -0.065440 0.242385 0.571526 0.055 Uiso 1 1 calc GR . . . .
C78 C 0.9404(7) 1.5238(6) 1.0883(2) 0.026(2) Uani 1 1 d . . . . .
C80 C 1.0718(9) 1.7471(7) 1.2071(3) 0.040(3) Uani 1 1 d . . . . .
H80 H 1.050161 1.754797 1.232439 0.048 Uiso 1 1 calc R . . . .
C82 C 0.8085(8) 1.4090(6) 1.0305(2) 0.031(2) Uani 1 1 d . . . . .
C84 C 1.0233(8) 1.6537(7) 1.1860(3) 0.038(2) Uani 1 1 d . . . . .
H84 H 0.968054 1.599915 1.196470 0.046 Uiso 1 1 calc R . . . .
C86 C 0.6241(8) 1.3642(8) 0.9994(3) 0.044(3) Uani 1 1 d . . . . .
H86 H 0.549512 1.350649 1.002166 0.053 Uiso 1 1 calc R . . . .
C88 C 0.2403(8) 0.2527(7) 0.8041(3) 0.040(2) Uani 1 1 d . . . . .
H88 H 0.203105 0.238126 0.827068 0.048 Uiso 1 1 calc R . . . .
C90 C 0.3638(9) 1.1178(7) 0.8864(3) 0.047(3) Uani 1 1 d . . . . .
H90 H 0.319091 1.135595 0.901825 0.056 Uiso 1 1 calc R . . . .
C92 C -0.2749(7) -0.2942(6) 0.4096(2) 0.030(2) Uani 1 1 d . . . . .
H92 H -0.241385 -0.278317 0.385806 0.037 Uiso 1 1 calc R . . . .
C94 C -0.6067(7) -0.2093(7) 0.3071(3) 0.031(2) Uani 1 1 d . . . . .
C96 C -0.4979(7) -0.2702(6) 0.3566(2) 0.027(2) Uani 1 1 d . U . . .
C98 C -0.0141(8) 0.7447(7) 0.6705(3) 0.042(3) Uani 1 1 d . . . . .
H98 H -0.092082 0.724570 0.667700 0.050 Uiso 1 1 calc R . . . .
C49 C 0.1851(9) 0.6261(6) 0.7442(3) 0.043(3) Uani 1 1 d . . . . .
H49A H 0.110341 0.613896 0.731162 0.065 Uiso 1 1 calc GR . . . .
H49B H 0.180609 0.572467 0.761007 0.065 Uiso 1 1 calc GR . . . .
H49C H 0.231953 0.629542 0.723521 0.065 Uiso 1 1 calc GR . . . .
C25 C 0.1552(7) 0.7951(6) 0.7144(3) 0.028(2) Uani 1 1 d . . . . .
C51 C 0.1591(8) 0.0711(6) 0.6768(3) 0.035(2) Uani 1 1 d . . . . .
H51A H 0.235712 0.101909 0.690733 0.053 Uiso 1 1 calc GR . . . .
H51B H 0.156282 0.035061 0.651615 0.053 Uiso 1 1 calc GR . . . .
H51C H 0.111321 0.025386 0.694070 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.0459(9) 0.7690(7) 0.7082(3) 0.044(3) Uani 1 1 d . . . . .
H13 H 0.008776 0.767213 0.730711 0.052 Uiso 1 1 calc R . . . .
C53 C 0.9153(7) 1.3540(6) 1.0840(2) 0.026(2) Uani 1 1 d . . . . .
C27 C -0.5072(7) -0.4359(6) 0.3461(2) 0.030(2) Uani 1 1 d . . . . .
C55 C 0.4034(8) 0.8279(6) 0.8746(2) 0.035(2) Uani 1 1 d . . . . .
H55A H 0.358569 0.772648 0.889082 0.053 Uiso 1 1 calc GR . . . .
H55B H 0.417273 0.889879 0.889444 0.053 Uiso 1 1 calc GR . . . .
H55C H 0.474311 0.825352 0.872247 0.053 Uiso 1 1 calc GR . . . .
C7 C -0.5765(7) -0.2907(6) 0.3221(2) 0.029(2) Uani 1 1 d . . . . .
C57 C -0.6774(8) -0.6569(6) 0.2287(3) 0.042(3) Uani 1 1 d . . . . .
H57 H -0.669613 -0.663394 0.201111 0.050 Uiso 1 1 calc R . . . .
C29 C 0.0221(8) 0.3780(6) 0.6321(3) 0.034(2) Uani 1 1 d . . . . .
C59 C 0.1762(8) 0.2311(6) 0.7657(3) 0.035(2) Uani 1 1 d . . . . .
H59 H 0.097410 0.202806 0.762897 0.042 Uiso 1 1 calc R . . . .
C15 C 0.2590(8) 0.9871(6) 0.7634(3) 0.037(3) Uani 1 1 d . . . . .
H15A H 0.299832 1.006241 0.740405 0.055 Uiso 1 1 calc GR . . . .
H15B H 0.290544 1.041260 0.784665 0.055 Uiso 1 1 calc GR . . . .
H15C H 0.180621 0.972053 0.754738 0.055 Uiso 1 1 calc GR . . . .
C61 C 0.6999(8) 1.3853(8) 1.0342(3) 0.044(3) Uani 1 1 d . . . . .
H61 H 0.677185 1.383508 1.060022 0.053 Uiso 1 1 calc R . . . .
C31 C -0.0722(10) 0.4827(8) 0.6354(3) 0.050(3) Uani 1 1 d . . . . .
H31 H -0.122523 0.499727 0.647811 0.060 Uiso 1 1 calc R . . . .
C63 C -0.3618(8) -0.3385(7) 0.4783(3) 0.042(3) Uani 1 1 d . . . . .
H63 H -0.392874 -0.354044 0.502568 0.050 Uiso 1 1 calc R . . . .
C2 C 0.3160(8) 1.0294(7) 0.8653(3) 0.043(3) Uani 1 1 d . . . . .
H2 H 0.240077 0.987710 0.866073 0.051 Uiso 1 1 calc R . . . .
C65 C 0.8939(7) 1.4317(6) 1.0687(2) 0.025(2) Uani 1 1 d . . . . .
C33 C 0.1279(7) 0.3122(6) 0.6809(2) 0.032(2) Uani 1 1 d . . . . .
C67 C 0.2653(8) 0.5836(6) 0.8463(3) 0.033(2) Uani 1 1 d . . . . .
H67 H 0.204133 0.588384 0.856199 0.039 Uiso 1 1 calc R . . . .
C17 C -0.1457(9) -0.1289(7) 0.5929(3) 0.048(3) Uani 1 1 d . . . . .
H17 H -0.211844 -0.181228 0.598440 0.057 Uiso 1 1 calc R . . . .
C69 C 0.0399(9) 0.0196(6) 0.5767(3) 0.044(3) Uani 1 1 d . . . . .
H69 H 0.106054 0.070034 0.570164 0.053 Uiso 1 1 calc R . . . .
C35 C 0.0505(7) 0.2961(6) 0.6459(2) 0.030(2) Uani 1 1 d . . . . .
C71 C -0.7254(9) -0.1261(7) 0.3018(3) 0.044(3) Uani 1 1 d . . . . .
H71 H -0.783353 -0.115902 0.311909 0.052 Uiso 1 1 calc R . . . .
C9 C -0.1049(9) -0.0403(7) 0.6169(3) 0.048(3) Uani 1 1 d . . . . .
H9 H -0.141385 -0.032928 0.638433 0.058 Uiso 1 1 calc R . . . .
C73 C -0.4326(8) -0.3524(7) 0.4427(3) 0.039(2) Uani 1 1 d . . . . .
H73 H -0.510614 -0.378253 0.442612 0.047 Uiso 1 1 calc R . . . .
C37 C -0.7135(8) -0.4020(7) 0.2645(3) 0.040(2) Uani 1 1 d . U . . .
H37A H -0.679827 -0.383465 0.239930 0.060 Uiso 1 1 calc GR . . . .
H37B H -0.755268 -0.363555 0.269204 0.060 Uiso 1 1 calc GR . . . .
H37C H -0.763835 -0.472162 0.261534 0.060 Uiso 1 1 calc GR . . . .
C75 C 1.1775(8) 1.8106(7) 1.1580(3) 0.041(3) Uani 1 1 d . . . . .
H75 H 1.232699 1.865204 1.147866 0.050 Uiso 1 1 calc R . . . .
C19 C -0.0467(9) 0.4076(7) 0.6506(3) 0.046(3) Uani 1 1 d . . . . .
H19 H -0.076626 0.377052 0.673564 0.056 Uiso 1 1 calc R . . . .
C77 C 0.4366(10) 0.5618(8) 0.8216(4) 0.059(3) Uani 1 1 d . . . . .
H77 H 0.499336 0.556806 0.813131 0.070 Uiso 1 1 calc R . . . .
C39 C -0.6875(9) -0.1915(7) 0.3204(3) 0.042(3) Uani 1 1 d . . . . .
H39 H -0.719515 -0.223609 0.342790 0.050 Uiso 1 1 calc R . . . .
C79 C -0.7452(8) -0.7253(7) 0.2847(3) 0.043(3) Uani 1 1 d . . . . .
H79 H -0.790101 -0.781218 0.297275 0.052 Uiso 1 1 calc R . . . .
C5 C -0.6968(8) -0.6372(7) 0.3073(3) 0.041(3) Uani 1 1 d . . . . .
H5 H -0.703104 -0.632877 0.335091 0.050 Uiso 1 1 calc R . . . .
C81 C 0.4091(9) 0.6382(7) 0.8083(3) 0.050(3) Uani 1 1 d . . . . .
H81 H 0.450981 0.681213 0.790172 0.061 Uiso 1 1 calc R . . . .
C41 C 0.9201(8) 1.6061(6) 1.0703(3) 0.038(2) Uani 1 1 d . . . . .
H41A H 0.984444 1.647747 1.057822 0.057 Uiso 1 1 calc GR . . . .
H41B H 0.908920 1.645507 1.091537 0.057 Uiso 1 1 calc GR . . . .
H41C H 0.853766 1.579035 1.049843 0.057 Uiso 1 1 calc GR . . . .
C83 C 0.8670(8) 1.2538(6) 1.0611(3) 0.035(2) Uani 1 1 d . . . . .
H83A H 0.819228 1.204646 1.077295 0.053 Uiso 1 1 calc GR . . . .
H83B H 0.927430 1.236989 1.055514 0.053 Uiso 1 1 calc GR . . . .
H83C H 0.823088 1.254803 1.035599 0.053 Uiso 1 1 calc GR . . . .
C21 C -0.4504(8) -0.1737(6) 0.3816(3) 0.038(3) Uani 1 1 d . . . . .
H21A H -0.481865 -0.130661 0.369462 0.056 Uiso 1 1 calc GR . . . .
H21B H -0.369466 -0.142621 0.382723 0.056 Uiso 1 1 calc GR . . . .
H21C H -0.468856 -0.184829 0.408976 0.056 Uiso 1 1 calc GR . . . .
C85 C -0.0061(9) -0.0694(7) 0.5552(3) 0.041(3) Uani 1 1 d . . . . .
H85 H 0.028657 -0.078784 0.533439 0.049 Uiso 1 1 calc R . . . .
C43 C -0.4623(7) -0.5092(6) 0.3581(3) 0.034(2) Uani 1 1 d . . . . .
H43A H -0.384465 -0.474343 0.370553 0.051 Uiso 1 1 calc GR . . . .
H43B H -0.467209 -0.550243 0.334170 0.051 Uiso 1 1 calc GR . . . .
H43C H -0.505872 -0.550744 0.377464 0.051 Uiso 1 1 calc GR . . . .
C87 C 0.1808(9) 0.4128(7) 0.7055(3) 0.053(3) Uani 1 1 d . . . . .
H87A H 0.143878 0.408787 0.729312 0.079 Uiso 1 1 calc GR . . . .
H87B H 0.172206 0.462473 0.688833 0.079 Uiso 1 1 calc GR . . . .
H87C H 0.259991 0.431026 0.714111 0.079 Uiso 1 1 calc GR . . . .
C11 C 0.1445(8) 0.7829(7) 0.6431(3) 0.045(3) Uani 1 1 d . . . . .
H11 H 0.181929 0.791411 0.620199 0.055 Uiso 1 1 calc R . . . .
C89 C 0.4857(8) 1.0633(7) 0.8441(3) 0.044(3) Uani 1 1 d . . . . .
H89 H 0.532709 1.044778 0.830285 0.052 Uiso 1 1 calc R . . . .
C45 C 0.5291(8) 1.1551(7) 0.8654(3) 0.051(3) Uani 1 1 d . . . . .
H45 H 0.603836 1.199596 0.864269 0.061 Uiso 1 1 calc R . . . .
C91 C -0.5958(9) -0.0902(8) 0.2595(3) 0.053(3) Uani 1 1 d . . . . .
H91 H -0.560268 -0.053161 0.238734 0.064 Uiso 1 1 calc R . . . .
C23 C 0.2052(9) 0.8063(7) 0.6807(3) 0.045(3) Uani 1 1 d . . . . .
H23 H 0.283815 0.830804 0.683497 0.054 Uiso 1 1 calc R . . . .
C93 C 0.0354(11) 0.5037(9) 0.5879(3) 0.065(4) Uani 1 1 d . . . . .
H93 H 0.066620 0.537461 0.565716 0.078 Uiso 1 1 calc R . . . .
C47 C 0.0632(10) 0.4267(8) 0.6003(3) 0.060(3) Uani 1 1 d . . . . .
H47 H 0.110795 0.409290 0.586358 0.072 Uiso 1 1 calc R . . . .
C95 C -0.5563(9) -0.1537(7) 0.2769(3) 0.047(3) Uani 1 1 d . . . . .
H95 H -0.494344 -0.159255 0.268060 0.056 Uiso 1 1 calc R . . . .
C3 C 0.9581(15) 0.9776(13) 1.0904(6) 0.114(7) Uani 1 1 d . . . . .
N3 N 0.9045(12) 1.0168(10) 1.0747(4) 0.114(5) Uani 1 1 d . . . . .
C97 C 1.0084(19) 0.9296(16) 1.1136(7) 0.242(17) Uani 1 1 d . . . . .
H97A H 1.036719 0.895084 1.096244 0.364 Uiso 1 1 calc GR . . . .
H97B H 0.954160 0.882062 1.128537 0.364 Uiso 1 1 calc GR . . . .
H97C H 1.070088 0.977455 1.132723 0.364 Uiso 1 1 calc GR . . . .
O2 O -0.2858(12) 0.3173(12) 0.5475(6) 0.247(10) 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 Cu1 2.6299(13) . ?
I1 Cu6 2.7093(13) 1_545 ?
N1 Cu3 2.103(7) 1_334 ?
N1 C57 1.349(11) . ?
N1 C79 1.336(11) . ?
I4 Cu4 2.6630(13) 1_565 ?
I4 Cu5 2.6400(14) . ?
N4 Cu4 2.022(6) . ?
N4 C6 1.323(11) . ?
N4 C63 1.327(11) . ?
I6 Cu1 2.6071(12) . ?
I6 Cu6 2.6654(13) 1_545 ?
N6 Cu1 2.090(6) . ?
N6 C26 1.319(11) . ?
N6 C88 1.344(12) . ?
I3 Cu4 2.6672(13) 1_565 ?
I3 Cu5 2.6246(13) . ?
N8 Cu3 2.095(6) . ?
N8 C40 1.323(11) . ?
N8 C54 1.360(11) . ?
I2 Cu3 2.5977(13) . ?
I2 Cu2 2.6061(13) 1_766 ?
N10 Cu6 2.001(6) . ?
N10 C32 1.337(11) . ?
N10 C86 1.343(11) . ?
I5 Cu3 2.5917(13) . ?
I5 Cu2 2.6059(14) 1_766 ?
N12 Cu1 2.069(6) . ?
N12 C14 1.318(11) . ?
N12 C77 1.317(12) . ?
Cu1 Cu6 2.5638(13) 1_545 ?
C1 C8 1.416(9) . ?
C1 C10 1.486(10) . ?
C1 C42 1.411(10) . ?
Cu4 Cu5 2.5670(13) 1_545 ?
Cu4 N2 2.043(7) . ?
C4 C22 1.396(12) . ?
C4 C58 1.505(10) . ?
C4 C72 1.356(12) . ?
Cu6 N13 2.033(7) . ?
Cu3 Cu2 2.6475(14) 1_766 ?
Cu2 N9 2.103(7) 1_334 ?
Cu2 N11 2.091(7) . ?
Cu5 N7 2.059(7) . ?
Cu5 N5 2.089(7) . ?
N13 C90 1.331(12) . ?
N13 C45 1.326(12) . ?
N7 C31 1.316(12) . ?
N7 C93 1.294(13) . ?
N2 C17 1.320(12) . ?
N2 C85 1.333(12) . ?
N9 C80 1.328(12) . ?
N9 C75 1.334(11) . ?
N5 C98 1.328(12) . ?
N5 C11 1.354(12) . ?
N11 C71 1.314(12) . ?
N11 C91 1.362(12) . ?
C6 H6 0.9500 . ?
C6 C92 1.373(10) . ?
C8 C52 1.396(10) . ?
C8 C15 1.505(10) . ?
C10 C2 1.370(12) . ?
C10 C89 1.372(12) . ?
C12 C16 1.484(10) . ?
C12 C67 1.374(12) . ?
C12 C81 1.355(13) . ?
C14 H14 0.9500 . ?
C14 C67 1.374(11) . ?
C16 C38 1.383(10) . ?
C16 C42 1.416(10) . ?
C18 H18 0.9500 . ?
C18 C26 1.408(10) . ?
C18 C64 1.364(12) . ?
C20 C34 1.506(11) . ?
C20 C56 1.403(10) . ?
C20 C62 1.409(11) . ?
C22 H22 0.9500 . ?
C22 C40 1.370(11) . ?
C24 H24 0.9500 . ?
C24 C32 1.402(11) . ?
C24 C82 1.363(12) . ?
C26 H26 0.9500 . ?
C28 C46 1.492(10) . ?
C28 C92 1.381(12) . ?
C28 C73 1.372(12) . ?
C30 C44 1.515(10) . ?
C30 C48 1.373(10) . ?
C30 C58 1.433(11) . ?
C32 H32 0.9500 . ?
C34 C69 1.382(12) . ?
C34 C9 1.400(13) . ?
C36 C48 1.518(10) . ?
C36 C74 1.373(13) . ?
C36 C84 1.378(12) . ?
C38 C52 1.428(10) . ?
C38 C49 1.521(11) . ?
C40 H40 0.9500 . ?
C42 C55 1.508(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 C96 1.419(11) . ?
C46 C27 1.406(11) . ?
C48 C78 1.439(10) . ?
C50 C66 1.524(11) . ?
C50 C70 1.370(12) . ?
C50 C5 1.392(13) . ?
C52 C25 1.543(10) . ?
C54 H54 0.9500 . ?
C54 C72 1.379(11) . ?
C56 C60 1.403(11) . ?
C56 C51 1.495(10) . ?
C58 C53 1.388(10) . ?
C60 C64 1.504(10) . ?
C60 C33 1.392(11) . ?
C62 C76 1.489(10) . ?
C62 C35 1.401(11) . ?
C64 C59 1.382(12) . ?
C66 C68 1.403(11) . ?
C66 C27 1.403(10) . ?
C68 C7 1.392(11) . ?
C68 C37 1.511(11) . ?
C70 H70 0.9500 . ?
C70 C57 1.380(12) . ?
C72 H72 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.363(12) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C78 C65 1.369(11) . ?
C78 C41 1.497(10) . ?
C80 H80 0.9500 . ?
C80 C84 1.405(12) . ?
C82 C61 1.368(13) . ?
C82 C65 1.534(10) . ?
C84 H84 0.9500 . ?
C86 H86 0.9500 . ?
C86 C61 1.383(11) . ?
C88 H88 0.9500 . ?
C88 C59 1.406(11) . ?
C90 H90 0.9500 . ?
C90 C2 1.345(12) . ?
C92 H92 0.9500 . ?
C94 C7 1.519(11) . ?
C94 C39 1.341(13) . ?
C94 C95 1.384(13) . ?
C96 C7 1.398(10) . ?
C96 C21 1.500(11) . ?
C98 H98 0.9500 . ?
C98 C13 1.364(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C25 C13 1.335(13) . ?
C25 C23 1.361(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C13 H13 0.9500 . ?
C53 C65 1.408(10) . ?
C53 C83 1.511(11) . ?
C27 C43 1.501(11) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 H57 0.9500 . ?
C29 C35 1.500(11) . ?
C29 C19 1.379(13) . ?
C29 C47 1.350(14) . ?
C59 H59 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C61 H61 0.9500 . ?
C31 H31 0.9500 . ?
C31 C19 1.399(12) . ?
C63 H63 0.9500 . ?
C63 C73 1.382(11) . ?
C2 H2 0.9500 . ?
C33 C35 1.408(10) . ?
C33 C87 1.540(11) . ?
C67 H67 0.9500 . ?
C17 H17 0.9500 . ?
C17 C9 1.397(12) . ?
C69 H69 0.9500 . ?
C69 C85 1.359(12) . ?
C71 H71 0.9500 . ?
C71 C39 1.408(12) . ?
C9 H9 0.9500 . ?
C73 H73 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C75 H75 0.9500 . ?
C19 H19 0.9500 . ?
C77 H77 0.9500 . ?
C77 C81 1.411(12) . ?
C39 H39 0.9500 . ?
C79 H79 0.9500 . ?
C79 C5 1.365(12) . ?
C5 H5 0.9500 . ?
C81 H81 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C85 H85 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C23 1.367(11) . ?
C89 H89 0.9500 . ?
C89 C45 1.390(12) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
C91 C95 1.378(12) . ?
C23 H23 0.9500 . ?
C93 H93 0.9500 . ?
C93 C47 1.413(13) . ?
C47 H47 0.9500 . ?
C95 H95 0.9500 . ?
C3 N3 1.191(19) . ?
C3 C97 1.37(2) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu6 57.37(3) . 1_545 ?
C57 N1 Cu3 121.4(6) . 1_334 ?
C79 N1 Cu3 123.2(6) . 1_334 ?
C79 N1 C57 115.3(8) . . ?
Cu5 I4 Cu4 57.90(3) . 1_565 ?
C6 N4 Cu4 121.3(6) . . ?
C6 N4 C63 117.6(7) . . ?
C63 N4 Cu4 121.0(6) . . ?
Cu1 I6 Cu6 58.18(3) . 1_545 ?
C26 N6 Cu1 121.2(6) . . ?
C26 N6 C88 116.5(7) . . ?
C88 N6 Cu1 115.2(6) . . ?
Cu5 I3 Cu4 58.03(3) . 1_565 ?
C40 N8 Cu3 118.8(6) . . ?
C40 N8 C54 116.3(7) . . ?
C54 N8 Cu3 116.8(6) . . ?
Cu3 I2 Cu2 61.16(4) . 1_766 ?
C32 N10 Cu6 122.6(6) . . ?
C32 N10 C86 115.7(7) . . ?
C86 N10 Cu6 121.7(6) . . ?
Cu3 I5 Cu2 61.24(4) . 1_766 ?
C14 N12 Cu1 125.7(6) . . ?
C77 N12 Cu1 118.0(6) . . ?
C77 N12 C14 116.3(7) . . ?
I6 Cu1 I1 118.96(4) . . ?
N6 Cu1 I1 102.8(2) . . ?
N6 Cu1 I6 121.0(2) . . ?
N6 Cu1 Cu6 112.75(19) . 1_545 ?
N12 Cu1 I1 112.1(2) . . ?
N12 Cu1 I6 102.7(2) . . ?
N12 Cu1 N6 97.3(3) . . ?
N12 Cu1 Cu6 149.99(19) . 1_545 ?
Cu6 Cu1 I1 62.87(4) 1_545 . ?
Cu6 Cu1 I6 62.05(4) 1_545 . ?
C8 C1 C10 117.7(6) . . ?
C42 C1 C8 122.0(6) . . ?
C42 C1 C10 120.3(6) . . ?
I4 Cu4 I3 114.73(4) 1_545 1_545 ?
N4 Cu4 I4 106.7(2) . 1_545 ?
N4 Cu4 I3 108.3(2) . 1_545 ?
N4 Cu4 Cu5 147.47(19) . 1_545 ?
N4 Cu4 N2 116.2(3) . . ?
Cu5 Cu4 I4 60.60(4) 1_545 1_545 ?
Cu5 Cu4 I3 60.15(4) 1_545 1_545 ?
N2 Cu4 I4 106.1(2) . 1_545 ?
N2 Cu4 I3 105.0(2) . 1_545 ?
N2 Cu4 Cu5 96.28(19) . 1_545 ?
C22 C4 C58 119.8(8) . . ?
C72 C4 C22 117.1(7) . . ?
C72 C4 C58 123.1(8) . . ?
I6 Cu6 I1 114.15(4) 1_565 1_565 ?
N10 Cu6 I1 102.3(2) . 1_565 ?
N10 Cu6 I6 110.4(2) . 1_565 ?
N10 Cu6 Cu1 143.1(2) . 1_565 ?
N10 Cu6 N13 119.2(3) . . ?
Cu1 Cu6 I1 59.76(4) 1_565 1_565 ?
Cu1 Cu6 I6 59.77(4) 1_565 1_565 ?
N13 Cu6 I1 107.0(2) . 1_565 ?
N13 Cu6 I6 104.1(2) . 1_565 ?
N13 Cu6 Cu1 97.40(19) . 1_565 ?
N1 Cu3 I2 105.7(2) 1_776 . ?
N1 Cu3 I5 108.0(2) 1_776 . ?
N1 Cu3 Cu2 129.45(18) 1_776 1_766 ?
N8 Cu3 N1 95.9(3) . 1_776 ?
N8 Cu3 I2 113.5(2) . . ?
N8 Cu3 I5 111.7(2) . . ?
N8 Cu3 Cu2 134.65(18) . 1_766 ?
I2 Cu3 Cu2 59.58(4) . 1_766 ?
I5 Cu3 I2 119.00(4) . . ?
I5 Cu3 Cu2 59.64(4) . 1_766 ?
I2 Cu2 Cu3 59.26(4) 1_344 1_344 ?
I5 Cu2 I2 118.16(4) 1_344 1_344 ?
I5 Cu2 Cu3 59.12(4) 1_344 1_344 ?
N9 Cu2 I2 112.5(2) 1_334 1_344 ?
N9 Cu2 I5 108.4(2) 1_334 1_344 ?
N9 Cu2 Cu3 128.26(19) 1_334 1_344 ?
N11 Cu2 I2 107.9(2) . 1_344 ?
N11 Cu2 I5 111.8(2) . 1_344 ?
N11 Cu2 Cu3 135.9(2) . 1_344 ?
N11 Cu2 N9 95.9(3) . 1_334 ?
I3 Cu5 I4 116.99(4) . . ?
Cu4 Cu5 I4 61.50(4) 1_565 . ?
Cu4 Cu5 I3 61.82(4) 1_565 . ?
N7 Cu5 I4 105.1(2) . . ?
N7 Cu5 I3 107.5(2) . . ?
N7 Cu5 Cu4 147.2(2) . 1_565 ?
N7 Cu5 N5 98.5(3) . . ?
N5 Cu5 I4 112.7(2) . . ?
N5 Cu5 I3 113.8(2) . . ?
N5 Cu5 Cu4 114.29(19) . 1_565 ?
C90 N13 Cu6 123.6(6) . . ?
C45 N13 Cu6 119.9(6) . . ?
C45 N13 C90 116.0(8) . . ?
C31 N7 Cu5 122.2(7) . . ?
C93 N7 Cu5 120.9(7) . . ?
C93 N7 C31 116.7(9) . . ?
C17 N2 Cu4 121.0(7) . . ?
C17 N2 C85 117.4(8) . . ?
C85 N2 Cu4 121.3(6) . . ?
C80 N9 Cu2 120.5(6) . 1_776 ?
C80 N9 C75 117.1(8) . . ?
C75 N9 Cu2 122.3(7) . 1_776 ?
C98 N5 Cu5 120.2(7) . . ?
C98 N5 C11 116.0(8) . . ?
C11 N5 Cu5 118.0(7) . . ?
C71 N11 Cu2 122.0(7) . . ?
C71 N11 C91 116.5(8) . . ?
C91 N11 Cu2 116.6(6) . . ?
N4 C6 H6 118.6 . . ?
N4 C6 C92 122.9(9) . . ?
C92 C6 H6 118.6 . . ?
C1 C8 C15 120.8(7) . . ?
C52 C8 C1 117.1(7) . . ?
C52 C8 C15 122.1(7) . . ?
C2 C10 C1 122.3(8) . . ?
C2 C10 C89 115.5(8) . . ?
C89 C10 C1 122.2(8) . . ?
C67 C12 C16 123.4(8) . . ?
C81 C12 C16 120.9(8) . . ?
C81 C12 C67 115.7(8) . . ?
N12 C14 H14 117.9 . . ?
N12 C14 C67 124.2(9) . . ?
C67 C14 H14 117.9 . . ?
C38 C16 C12 119.3(7) . . ?
C38 C16 C42 122.2(7) . . ?
C42 C16 C12 118.3(7) . . ?
C26 C18 H18 120.6 . . ?
C64 C18 H18 120.6 . . ?
C64 C18 C26 118.8(9) . . ?
C56 C20 C34 119.2(7) . . ?
C56 C20 C62 122.3(7) . . ?
C62 C20 C34 118.6(7) . . ?
C4 C22 H22 120.4 . . ?
C40 C22 C4 119.2(8) . . ?
C40 C22 H22 120.4 . . ?
C32 C24 H24 120.9 . . ?
C82 C24 H24 120.9 . . ?
C82 C24 C32 118.1(9) . . ?
N6 C26 C18 124.3(9) . . ?
N6 C26 H26 117.9 . . ?
C18 C26 H26 117.9 . . ?
C92 C28 C46 123.6(8) . . ?
C73 C28 C46 118.7(8) . . ?
C73 C28 C92 117.6(8) . . ?
C48 C30 C44 122.1(7) . . ?
C48 C30 C58 119.5(7) . . ?
C58 C30 C44 118.4(7) . . ?
N10 C32 C24 123.8(9) . . ?
N10 C32 H32 118.1 . . ?
C24 C32 H32 118.1 . . ?
C69 C34 C20 123.1(8) . . ?
C69 C34 C9 117.1(8) . . ?
C9 C34 C20 119.8(8) . . ?
C74 C36 C48 122.2(8) . . ?
C74 C36 C84 117.1(8) . . ?
C84 C36 C48 120.8(8) . . ?
C16 C38 C52 117.7(7) . . ?
C16 C38 C49 121.3(7) . . ?
C52 C38 C49 121.0(7) . . ?
N8 C40 C22 124.2(9) . . ?
N8 C40 H40 117.9 . . ?
C22 C40 H40 117.9 . . ?
C1 C42 C16 118.1(7) . . ?
C1 C42 C55 121.5(7) . . ?
C16 C42 C55 120.5(7) . . ?
C30 C44 H44A 109.5 . . ?
C30 C44 H44B 109.5 . . ?
C30 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C96 C46 C28 119.7(7) . . ?
C27 C46 C28 119.6(7) . . ?
C27 C46 C96 120.7(7) . . ?
C30 C48 C36 120.3(6) . . ?
C30 C48 C78 120.5(7) . . ?
C78 C48 C36 119.2(6) . . ?
C70 C50 C66 122.0(8) . . ?
C70 C50 C5 119.1(8) . . ?
C5 C50 C66 118.9(8) . . ?
C8 C52 C38 122.9(7) . . ?
C8 C52 C25 120.1(7) . . ?
C38 C52 C25 117.0(6) . . ?
N8 C54 H54 118.9 . . ?
N8 C54 C72 122.3(9) . . ?
C72 C54 H54 118.9 . . ?
C20 C56 C60 117.7(7) . . ?
C20 C56 C51 120.0(7) . . ?
C60 C56 C51 122.4(7) . . ?
C30 C58 C4 118.3(7) . . ?
C53 C58 C4 121.4(7) . . ?
C53 C58 C30 120.3(7) . . ?
C56 C60 C64 120.6(7) . . ?
C33 C60 C56 121.7(7) . . ?
C33 C60 C64 117.6(7) . . ?
C20 C62 C76 122.1(7) . . ?
C35 C62 C20 117.7(7) . . ?
C35 C62 C76 120.1(7) . . ?
C18 C64 C60 124.4(8) . . ?
C18 C64 C59 118.0(7) . . ?
C59 C64 C60 117.6(8) . . ?
C68 C66 C50 119.4(7) . . ?
C27 C66 C50 119.2(7) . . ?
C27 C66 C68 121.5(7) . . ?
C66 C68 C37 121.7(7) . . ?
C7 C68 C66 118.7(7) . . ?
C7 C68 C37 119.6(7) . . ?
C50 C70 H70 120.8 . . ?
C50 C70 C57 118.4(9) . . ?
C57 C70 H70 120.8 . . ?
C4 C72 C54 120.7(9) . . ?
C4 C72 H72 119.6 . . ?
C54 C72 H72 119.6 . . ?
C36 C74 H74 119.9 . . ?
C75 C74 C36 120.2(9) . . ?
C75 C74 H74 119.9 . . ?
C62 C76 H76A 109.5 . . ?
C62 C76 H76B 109.5 . . ?
C62 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C48 C78 C41 120.5(7) . . ?
C65 C78 C48 118.6(7) . . ?
C65 C78 C41 120.9(7) . . ?
N9 C80 H80 118.8 . . ?
N9 C80 C84 122.3(9) . . ?
C84 C80 H80 118.8 . . ?
C24 C82 C61 119.7(8) . . ?
C24 C82 C65 120.9(9) . . ?
C61 C82 C65 119.3(8) . . ?
C36 C84 C80 119.5(9) . . ?
C36 C84 H84 120.2 . . ?
C80 C84 H84 120.2 . . ?
N10 C86 H86 117.9 . . ?
N10 C86 C61 124.2(9) . . ?
C61 C86 H86 117.9 . . ?
N6 C88 H88 118.6 . . ?
N6 C88 C59 122.8(9) . . ?
C59 C88 H88 118.6 . . ?
N13 C90 H90 117.6 . . ?
N13 C90 C2 124.9(10) . . ?
C2 C90 H90 117.6 . . ?
C6 C92 C28 119.6(9) . . ?
C6 C92 H92 120.2 . . ?
C28 C92 H92 120.2 . . ?
C39 C94 C7 122.0(9) . . ?
C39 C94 C95 116.7(8) . . ?
C95 C94 C7 121.1(8) . . ?
C46 C96 C21 119.2(6) . . ?
C7 C96 C46 118.5(7) . . ?
C7 C96 C21 122.2(7) . . ?
N5 C98 H98 118.7 . . ?
N5 C98 C13 122.6(9) . . ?
C13 C98 H98 118.7 . . ?
C38 C49 H49A 109.5 . . ?
C38 C49 H49B 109.5 . . ?
C38 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C13 C25 C52 123.0(9) . . ?
C13 C25 C23 116.0(8) . . ?
C23 C25 C52 121.0(8) . . ?
C56 C51 H51A 109.5 . . ?
C56 C51 H51B 109.5 . . ?
C56 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C98 C13 H13 119.0 . . ?
C25 C13 C98 122.0(10) . . ?
C25 C13 H13 119.0 . . ?
C58 C53 C65 118.9(7) . . ?
C58 C53 C83 119.7(7) . . ?
C65 C53 C83 121.4(7) . . ?
C46 C27 C43 118.9(7) . . ?
C66 C27 C46 118.6(7) . . ?
C66 C27 C43 122.4(7) . . ?
C42 C55 H55A 109.5 . . ?
C42 C55 H55B 109.5 . . ?
C42 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C68 C7 C94 119.1(7) . . ?
C68 C7 C96 121.9(7) . . ?
C96 C7 C94 118.9(7) . . ?
N1 C57 C70 124.1(9) . . ?
N1 C57 H57 118.0 . . ?
C70 C57 H57 118.0 . . ?
C19 C29 C35 122.8(9) . . ?
C47 C29 C35 120.8(9) . . ?
C47 C29 C19 116.5(9) . . ?
C64 C59 C88 119.3(9) . . ?
C64 C59 H59 120.4 . . ?
C88 C59 H59 120.4 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C82 C61 C86 118.3(9) . . ?
C82 C61 H61 120.8 . . ?
C86 C61 H61 120.8 . . ?
N7 C31 H31 118.3 . . ?
N7 C31 C19 123.4(10) . . ?
C19 C31 H31 118.3 . . ?
N4 C63 H63 118.4 . . ?
N4 C63 C73 123.2(10) . . ?
C73 C63 H63 118.4 . . ?
C10 C2 H2 119.8 . . ?
C90 C2 C10 120.5(10) . . ?
C90 C2 H2 119.8 . . ?
C78 C65 C82 119.6(7) . . ?
C78 C65 C53 122.2(7) . . ?
C53 C65 C82 118.1(7) . . ?
C60 C33 C35 118.9(7) . . ?
C60 C33 C87 121.0(7) . . ?
C35 C33 C87 120.1(7) . . ?
C12 C67 H67 119.8 . . ?
C14 C67 C12 120.4(9) . . ?
C14 C67 H67 119.8 . . ?
N2 C17 H17 118.1 . . ?
N2 C17 C9 123.8(10) . . ?
C9 C17 H17 118.1 . . ?
C34 C69 H69 119.7 . . ?
C85 C69 C34 120.6(9) . . ?
C85 C69 H69 119.7 . . ?
C62 C35 C29 118.9(7) . . ?
C62 C35 C33 121.2(7) . . ?
C33 C35 C29 119.8(7) . . ?
N11 C71 H71 118.7 . . ?
N11 C71 C39 122.6(10) . . ?
C39 C71 H71 118.7 . . ?
C34 C9 H9 121.0 . . ?
C17 C9 C34 118.0(10) . . ?
C17 C9 H9 121.0 . . ?
C28 C73 C63 119.0(9) . . ?
C28 C73 H73 120.5 . . ?
C63 C73 H73 120.5 . . ?
C68 C37 H37A 109.5 . . ?
C68 C37 H37B 109.5 . . ?
C68 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N9 C75 C74 123.7(10) . . ?
N9 C75 H75 118.1 . . ?
C74 C75 H75 118.1 . . ?
C29 C19 C31 119.7(9) . . ?
C29 C19 H19 120.2 . . ?
C31 C19 H19 120.2 . . ?
N12 C77 H77 118.8 . . ?
N12 C77 C81 122.5(9) . . ?
C81 C77 H77 118.8 . . ?
C94 C39 C71 121.0(9) . . ?
C94 C39 H39 119.5 . . ?
C71 C39 H39 119.5 . . ?
N1 C79 H79 117.4 . . ?
N1 C79 C5 125.2(9) . . ?
C5 C79 H79 117.4 . . ?
C50 C5 H5 121.1 . . ?
C79 C5 C50 117.8(9) . . ?
C79 C5 H5 121.1 . . ?
C12 C81 C77 120.8(9) . . ?
C12 C81 H81 119.6 . . ?
C77 C81 H81 119.6 . . ?
C78 C41 H41A 109.5 . . ?
C78 C41 H41B 109.5 . . ?
C78 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C53 C83 H83A 109.5 . . ?
C53 C83 H83B 109.5 . . ?
C53 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C96 C21 H21A 109.5 . . ?
C96 C21 H21B 109.5 . . ?
C96 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C85 C69 123.1(9) . . ?
N2 C85 H85 118.4 . . ?
C69 C85 H85 118.4 . . ?
C27 C43 H43A 109.5 . . ?
C27 C43 H43B 109.5 . . ?
C27 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C33 C87 H87A 109.5 . . ?
C33 C87 H87B 109.5 . . ?
C33 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N5 C11 H11 119.1 . . ?
N5 C11 C23 121.8(10) . . ?
C23 C11 H11 119.1 . . ?
C10 C89 H89 119.4 . . ?
C10 C89 C45 121.2(8) . . ?
C45 C89 H89 119.4 . . ?
N13 C45 C89 121.9(9) . . ?
N13 C45 H45 119.1 . . ?
C89 C45 H45 119.1 . . ?
N11 C91 H91 118.7 . . ?
N11 C91 C95 122.5(10) . . ?
C95 C91 H91 118.7 . . ?
C25 C23 C11 121.2(10) . . ?
C25 C23 H23 119.4 . . ?
C11 C23 H23 119.4 . . ?
N7 C93 H93 118.0 . . ?
N7 C93 C47 123.9(11) . . ?
C47 C93 H93 118.0 . . ?
C29 C47 C93 119.8(11) . . ?
C29 C47 H47 120.1 . . ?
C93 C47 H47 120.1 . . ?
C94 C95 H95 119.9 . . ?
C91 C95 C94 120.2(10) . . ?
C91 C95 H95 119.9 . . ?
N3 C3 C97 170(3) . . ?
C3 C97 H97A 109.5 . . ?
C3 C97 H97B 109.5 . . ?
C3 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C79 C5 C50 4.8(16) . . . . ?
N4 C6 C92 C28 0.3(13) . . . . ?
N4 C63 C73 C28 -1.4(14) . . . . ?
N6 C88 C59 C64 0.4(14) . . . . ?
N8 C54 C72 C4 -2.6(13) . . . . ?
N10 C86 C61 C82 2.7(16) . . . . ?
N12 C14 C67 C12 0.6(14) . . . . ?
N12 C77 C81 C12 3.2(18) . . . . ?
Cu1 N6 C26 C18 -145.4(7) . . . . ?
Cu1 N6 C88 C59 146.4(7) . . . . ?
Cu1 N12 C14 C67 178.4(6) . . . . ?
Cu1 N12 C77 C81 179.6(9) . . . . ?
C1 C8 C52 C38 -2.9(13) . . . . ?
C1 C8 C52 C25 178.7(8) . . . . ?
C1 C10 C2 C90 -178.6(9) . . . . ?
C1 C10 C89 C45 176.4(9) . . . . ?
Cu4 N4 C6 C92 -176.8(6) . . . . ?
Cu4 N4 C63 C73 177.3(7) . . . . ?
Cu4 N2 C17 C9 173.2(8) . . . . ?
Cu4 N2 C85 C69 -173.3(8) . . . . ?
C4 C22 C40 N8 1.1(13) . . . . ?
C4 C58 C53 C65 -175.7(8) . . . . ?
C4 C58 C53 C83 2.7(14) . . . . ?
Cu6 N10 C32 C24 -177.6(7) . . . . ?
Cu6 N10 C86 C61 176.1(8) . . . . ?
Cu6 N13 C90 C2 171.5(8) . . . . ?
Cu6 N13 C45 C89 -174.2(8) . . . . ?
Cu3 N1 C57 C70 177.9(8) 1_334 . . . ?
Cu3 N1 C79 C5 178.8(8) 1_334 . . . ?
Cu3 N8 C40 C22 -147.0(7) . . . . ?
Cu3 N8 C54 C72 148.3(7) . . . . ?
Cu2 N9 C80 C84 -177.6(7) 1_776 . . . ?
Cu2 N9 C75 C74 177.4(7) 1_776 . . . ?
Cu2 N11 C71 C39 150.0(8) . . . . ?
Cu2 N11 C91 C95 -151.3(9) . . . . ?
Cu5 N7 C31 C19 -173.6(8) . . . . ?
Cu5 N7 C93 C47 175.7(9) . . . . ?
Cu5 N5 C98 C13 148.8(8) . . . . ?
Cu5 N5 C11 C23 -148.6(8) . . . . ?
N13 C90 C2 C10 0.6(17) . . . . ?
N7 C31 C19 C29 -3.0(17) . . . . ?
N7 C93 C47 C29 -1.1(19) . . . . ?
N2 C17 C9 C34 1.3(16) . . . . ?
N9 C80 C84 C36 2.1(14) . . . . ?
N5 C98 C13 C25 -1.9(16) . . . . ?
N5 C11 C23 C25 0.2(16) . . . . ?
N11 C71 C39 C94 -0.7(15) . . . . ?
N11 C91 C95 C94 0.4(17) . . . . ?
C6 N4 C63 C73 0.0(13) . . . . ?
C8 C1 C10 C2 83.4(11) . . . . ?
C8 C1 C10 C89 -96.4(10) . . . . ?
C8 C1 C42 C16 -0.6(13) . . . . ?
C8 C1 C42 C55 -179.8(8) . . . . ?
C8 C52 C25 C13 -89.6(11) . . . . ?
C8 C52 C25 C23 93.8(10) . . . . ?
C10 C1 C8 C52 180.0(8) . . . . ?
C10 C1 C8 C15 0.8(12) . . . . ?
C10 C1 C42 C16 -177.6(8) . . . . ?
C10 C1 C42 C55 3.2(13) . . . . ?
C10 C89 C45 N13 4.2(17) . . . . ?
C12 C16 C38 C52 -172.5(8) . . . . ?
C12 C16 C38 C49 6.7(13) . . . . ?
C12 C16 C42 C1 172.6(8) . . . . ?
C12 C16 C42 C55 -8.2(13) . . . . ?
C14 N12 C77 C81 -2.2(16) . . . . ?
C16 C12 C67 C14 179.5(8) . . . . ?
C16 C12 C81 C77 178.7(9) . . . . ?
C16 C38 C52 C8 0.6(13) . . . . ?
C16 C38 C52 C25 179.0(8) . . . . ?
C18 C64 C59 C88 4.8(12) . . . . ?
C20 C34 C69 C85 178.7(9) . . . . ?
C20 C34 C9 C17 -178.9(8) . . . . ?
C20 C56 C60 C64 169.8(8) . . . . ?
C20 C56 C60 C33 -6.2(14) . . . . ?
C20 C62 C35 C29 172.5(9) . . . . ?
C20 C62 C35 C33 -5.6(14) . . . . ?
C22 C4 C58 C30 -94.9(10) . . . . ?
C22 C4 C58 C53 83.4(11) . . . . ?
C22 C4 C72 C54 4.3(12) . . . . ?
C24 C82 C61 C86 -2.2(15) . . . . ?
C24 C82 C65 C78 100.2(11) . . . . ?
C24 C82 C65 C53 -84.6(11) . . . . ?
C26 N6 C88 C59 -4.6(13) . . . . ?
C26 C18 C64 C60 172.7(7) . . . . ?
C26 C18 C64 C59 -5.7(12) . . . . ?
C28 C46 C96 C7 -175.3(8) . . . . ?
C28 C46 C96 C21 2.0(13) . . . . ?
C28 C46 C27 C66 173.9(9) . . . . ?
C28 C46 C27 C43 -7.2(13) . . . . ?
C30 C48 C78 C65 2.6(13) . . . . ?
C30 C48 C78 C41 -178.2(8) . . . . ?
C30 C58 C53 C65 2.6(14) . . . . ?
C30 C58 C53 C83 -179.0(8) . . . . ?
C32 N10 C86 C61 -1.5(14) . . . . ?
C32 C24 C82 C61 0.7(14) . . . . ?
C32 C24 C82 C65 177.9(8) . . . . ?
C34 C20 C56 C60 -176.9(8) . . . . ?
C34 C20 C56 C51 2.5(13) . . . . ?
C34 C20 C62 C76 3.2(13) . . . . ?
C34 C20 C62 C35 -177.3(8) . . . . ?
C34 C69 C85 N2 -1.2(16) . . . . ?
C36 C48 C78 C65 -177.5(8) . . . . ?
C36 C48 C78 C41 1.8(13) . . . . ?
C36 C74 C75 N9 -1.8(15) . . . . ?
C38 C16 C42 C1 -2.0(13) . . . . ?
C38 C16 C42 C55 177.3(9) . . . . ?
C38 C52 C25 C13 91.9(10) . . . . ?
C38 C52 C25 C23 -84.7(10) . . . . ?
C40 N8 C54 C72 -0.1(12) . . . . ?
C42 C1 C8 C52 2.9(12) . . . . ?
C42 C1 C8 C15 -176.3(8) . . . . ?
C42 C1 C10 C2 -99.5(10) . . . . ?
C42 C1 C10 C89 80.7(11) . . . . ?
C42 C16 C38 C52 2.0(13) . . . . ?
C42 C16 C38 C49 -178.8(9) . . . . ?
C44 C30 C48 C36 2.7(13) . . . . ?
C44 C30 C48 C78 -177.3(8) . . . . ?
C44 C30 C58 C4 -6.8(13) . . . . ?
C44 C30 C58 C53 174.8(9) . . . . ?
C46 C28 C92 C6 -178.2(8) . . . . ?
C46 C28 C73 C63 178.9(8) . . . . ?
C46 C96 C7 C68 -0.2(14) . . . . ?
C46 C96 C7 C94 -176.6(8) . . . . ?
C48 C30 C58 C4 174.8(8) . . . . ?
C48 C30 C58 C53 -3.5(13) . . . . ?
C48 C36 C74 C75 -178.1(8) . . . . ?
C48 C36 C84 C80 178.0(8) . . . . ?
C48 C78 C65 C82 171.5(8) . . . . ?
C48 C78 C65 C53 -3.6(14) . . . . ?
C50 C66 C68 C7 -179.8(8) . . . . ?
C50 C66 C68 C37 2.6(14) . . . . ?
C50 C66 C27 C46 -176.8(8) . . . . ?
C50 C66 C27 C43 4.3(14) . . . . ?
C50 C70 C57 N1 1.7(16) . . . . ?
C52 C25 C13 C98 -170.0(8) . . . . ?
C52 C25 C23 C11 170.9(9) . . . . ?
C54 N8 C40 C22 0.8(12) . . . . ?
C56 C20 C34 C69 -86.8(11) . . . . ?
C56 C20 C34 C9 90.7(11) . . . . ?
C56 C20 C62 C76 -176.2(9) . . . . ?
C56 C20 C62 C35 3.3(14) . . . . ?
C56 C60 C64 C18 87.0(11) . . . . ?
C56 C60 C64 C59 -94.5(10) . . . . ?
C56 C60 C33 C35 4.0(14) . . . . ?
C56 C60 C33 C87 -173.6(9) . . . . ?
C58 C4 C22 C40 175.4(7) . . . . ?
C58 C4 C72 C54 -174.7(7) . . . . ?
C58 C30 C48 C36 -179.1(8) . . . . ?
C58 C30 C48 C78 0.9(13) . . . . ?
C58 C53 C65 C78 1.0(14) . . . . ?
C58 C53 C65 C82 -174.1(8) . . . . ?
C60 C64 C59 C88 -173.7(7) . . . . ?
C60 C33 C35 C62 2.1(14) . . . . ?
C60 C33 C35 C29 -176.0(9) . . . . ?
C62 C20 C34 C69 93.8(11) . . . . ?
C62 C20 C34 C9 -88.7(11) . . . . ?
C62 C20 C56 C60 2.5(14) . . . . ?
C62 C20 C56 C51 -178.1(9) . . . . ?
C64 C18 C26 N6 1.4(13) . . . . ?
C64 C60 C33 C35 -172.1(9) . . . . ?
C64 C60 C33 C87 10.3(14) . . . . ?
C66 C50 C70 C57 -180.0(9) . . . . ?
C66 C50 C5 C79 177.1(8) . . . . ?
C66 C68 C7 C94 174.7(8) . . . . ?
C66 C68 C7 C96 -1.7(14) . . . . ?
C68 C66 C27 C46 3.2(14) . . . . ?
C68 C66 C27 C43 -175.7(9) . . . . ?
C70 C50 C66 C68 59.7(13) . . . . ?
C70 C50 C66 C27 -120.3(10) . . . . ?
C70 C50 C5 C79 -0.9(14) . . . . ?
C72 C4 C22 C40 -3.6(12) . . . . ?
C72 C4 C58 C30 84.0(11) . . . . ?
C72 C4 C58 C53 -97.6(11) . . . . ?
C74 C36 C48 C30 114.1(10) . . . . ?
C74 C36 C48 C78 -65.8(12) . . . . ?
C74 C36 C84 C80 -1.9(13) . . . . ?
C76 C62 C35 C29 -8.0(14) . . . . ?
C76 C62 C35 C33 173.9(9) . . . . ?
C80 N9 C75 C74 1.8(14) . . . . ?
C82 C24 C32 N10 0.5(14) . . . . ?
C84 C36 C48 C30 -65.8(12) . . . . ?
C84 C36 C48 C78 114.2(9) . . . . ?
C84 C36 C74 C75 1.8(13) . . . . ?
C86 N10 C32 C24 -0.1(14) . . . . ?
C88 N6 C26 C18 3.7(13) . . . . ?
C90 N13 C45 C89 -2.3(15) . . . . ?
C92 C28 C46 C96 -94.3(11) . . . . ?
C92 C28 C46 C27 86.6(11) . . . . ?
C92 C28 C73 C63 2.1(13) . . . . ?
C96 C46 C27 C66 -5.1(14) . . . . ?
C96 C46 C27 C43 173.8(8) . . . . ?
C98 N5 C11 C23 4.7(14) . . . . ?
C49 C38 C52 C8 -178.7(9) . . . . ?
C49 C38 C52 C25 -0.3(12) . . . . ?
C51 C56 C60 C64 -9.6(14) . . . . ?
C51 C56 C60 C33 174.4(9) . . . . ?
C13 C25 C23 C11 -5.9(14) . . . . ?
C27 C46 C96 C7 3.7(13) . . . . ?
C27 C46 C96 C21 -178.9(9) . . . . ?
C27 C66 C68 C7 0.2(14) . . . . ?
C27 C66 C68 C37 -177.4(9) . . . . ?
C7 C94 C39 C71 -170.3(8) . . . . ?
C7 C94 C95 C91 170.5(9) . . . . ?
C57 N1 C79 C5 -5.1(15) . . . . ?
C15 C8 C52 C38 176.3(8) . . . . ?
C15 C8 C52 C25 -2.1(13) . . . . ?
C61 C82 C65 C78 -82.6(11) . . . . ?
C61 C82 C65 C53 92.6(11) . . . . ?
C31 N7 C93 C47 -0.1(18) . . . . ?
C63 N4 C6 C92 0.6(12) . . . . ?
C2 C10 C89 C45 -3.5(15) . . . . ?
C65 C82 C61 C86 -179.4(8) . . . . ?
C33 C60 C64 C18 -96.8(11) . . . . ?
C33 C60 C64 C59 81.6(10) . . . . ?
C67 C12 C16 C38 -99.0(10) . . . . ?
C67 C12 C16 C42 86.3(11) . . . . ?
C67 C12 C81 C77 -2.1(15) . . . . ?
C17 N2 C85 C69 1.3(15) . . . . ?
C69 C34 C9 C17 -1.1(14) . . . . ?
C35 C29 C19 C31 -178.2(9) . . . . ?
C35 C29 C47 C93 -180.0(10) . . . . ?
C71 N11 C91 C95 4.6(15) . . . . ?
C9 C34 C69 C85 1.1(15) . . . . ?
C73 C28 C46 C96 89.1(11) . . . . ?
C73 C28 C46 C27 -90.0(11) . . . . ?
C73 C28 C92 C6 -1.6(13) . . . . ?
C37 C68 C7 C94 -7.7(13) . . . . ?
C37 C68 C7 C96 175.9(9) . . . . ?
C75 N9 C80 C84 -1.9(14) . . . . ?
C19 C29 C35 C62 105.8(11) . . . . ?
C19 C29 C35 C33 -76.1(13) . . . . ?
C19 C29 C47 C93 0.3(16) . . . . ?
C77 N12 C14 C67 0.4(13) . . . . ?
C39 C94 C7 C68 95.6(11) . . . . ?
C39 C94 C7 C96 -87.9(11) . . . . ?
C39 C94 C95 C91 -5.6(14) . . . . ?
C79 N1 C57 C70 1.8(15) . . . . ?
C5 C50 C66 C68 -118.2(10) . . . . ?
C5 C50 C66 C27 61.7(12) . . . . ?
C5 C50 C70 C57 -2.0(14) . . . . ?
C81 C12 C16 C38 80.1(12) . . . . ?
C81 C12 C16 C42 -94.6(11) . . . . ?
C81 C12 C67 C14 0.4(13) . . . . ?
C41 C78 C65 C82 -7.8(13) . . . . ?
C41 C78 C65 C53 177.2(9) . . . . ?
C83 C53 C65 C78 -177.4(9) . . . . ?
C83 C53 C65 C82 7.5(13) . . . . ?
C21 C96 C7 C68 -177.5(9) . . . . ?
C21 C96 C7 C94 6.1(14) . . . . ?
C85 N2 C17 C9 -1.4(15) . . . . ?
C87 C33 C35 C62 179.8(9) . . . . ?
C87 C33 C35 C29 1.7(14) . . . . ?
C11 N5 C98 C13 -3.9(14) . . . . ?
C89 C10 C2 C90 1.2(14) . . . . ?
C45 N13 C90 C2 -0.1(15) . . . . ?
C91 N11 C71 C39 -4.5(14) . . . . ?
C23 C25 C13 C98 6.8(14) . . . . ?
C93 N7 C31 C19 2.1(16) . . . . ?
C47 C29 C35 C62 -73.9(13) . . . . ?
C47 C29 C35 C33 104.2(11) . . . . ?
C47 C29 C19 C31 1.6(15) . . . . ?
C95 C94 C7 C68 -80.3(12) . . . . ?
C95 C94 C7 C96 96.2(11) . . . . ?
C95 C94 C39 C71 5.8(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
