# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_CuBOX_F
_database_code_depnum_ccdc_archive 'CCDC 1994846'
loop_
_audit_author_name
_audit_author_address
'Javier Pitarch-Jarque'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-10-02 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H76 Cu4 N16 O4, 2(F6 P), 2(F), 1.33(H2 O)'
_chemical_formula_sum            'C40 H78.67 Cu4 F14 N16 O5.33 P2'
_chemical_formula_weight         1451.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'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+1'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-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+1/2, -y+1/2, z'

_cell_length_a                   13.861(3)
_cell_length_b                   20.5434(17)
_cell_length_c                   23.7890(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6774.0(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1333
_cell_measurement_temperature    291.0(2)
_cell_measurement_theta_max      32.3967
_cell_measurement_theta_min      3.2117
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2981
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12959
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         32.468
_diffrn_reflns_theta_min         3.218
_diffrn_ambient_temperature      291.0(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2350
_reflns_number_total             5683
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2068
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      0.921
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1154P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2520
_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 O(H,H) groups
2. Others
 Sof(F3)=0.25*(1-FVAR(2))
 Sof(F2)=0.25*FVAR(2)
 Fixed Sof: F1(0.25) O2(0.3333) H2A(0.3333) H2B(0.3333)
 Fixed X: H2A(0.441449) H2B(0.34577)
 Fixed Y: H2A(0.60311) H2B(0.611271)
 Fixed Z: H2A(0.175429) H2B(0.16951)
3.a Rotating group:
 O1(H1A,H1B)
3.b Ternary CH refined with riding coordinates:
 N2(H2), N3(H3)
3.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C4(H4A,H4B), C7(H7A,H7B), C9(H9A,H9B), C6(H6A,H6B), C3(H3A,H3B),
 C5(H5A,H5B)
3.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.16126(5) 0.35198(3) 0.08273(2) 0.0345(2) Uani 1 1 d . . . . .
P1 P 0.250000 0.250000 0.250000 0.0530(6) Uani 1 2 d S T P . .
F5 F 0.1825(3) 0.31534(16) 0.23786(14) 0.0710(12) Uani 1 1 d . . . . .
F4 F 0.1643(3) 0.2183(2) 0.29260(17) 0.0818(13) Uani 1 1 d . . . . .
N2 N 0.0627(3) 0.31175(18) 0.13773(16) 0.0386(10) Uani 1 1 d . . . . .
H2 H 0.100766 0.289639 0.166739 0.046 Uiso 1 1 calc R . . . .
N3 N 0.2589(3) 0.39448(17) 0.13830(18) 0.0417(11) Uani 1 1 d . . . . .
H3 H 0.274023 0.361367 0.166618 0.050 Uiso 1 1 calc R . . . .
N4 N 0.2474(3) 0.39029(17) 0.02885(16) 0.0371(10) Uani 1 1 d . . . . .
N1 N 0.0730(3) 0.31609(17) 0.02812(15) 0.0348(9) Uani 1 1 d . . . . .
O1 O 0.2562(4) 0.2541(2) 0.08949(17) 0.0691(14) Uani 1 1 d . . . . .
H1A H 0.286406 0.250109 0.123550 0.104 Uiso 1 1 d GR . . . .
H1B H 0.222531 0.218507 0.077913 0.104 Uiso 1 1 d GR . . . .
C10 C 0.3344(4) 0.4121(2) 0.0461(2) 0.0390(12) Uani 1 1 d . . . . .
C8 C 0.2209(5) 0.4514(2) 0.1691(2) 0.0442(14) Uani 1 1 d . . . . .
H8A H 0.273093 0.471335 0.190138 0.053 Uiso 1 1 calc R . . . .
H8B H 0.172953 0.436633 0.195990 0.053 Uiso 1 1 calc R . . . .
C4 C -0.0029(4) 0.3561(3) 0.1678(2) 0.0451(14) Uani 1 1 d . . . . .
H4A H 0.035118 0.383250 0.192780 0.054 Uiso 1 1 calc R . . . .
H4B H -0.045955 0.330283 0.190968 0.054 Uiso 1 1 calc R . . . .
C7 C 0.1758(5) 0.5022(2) 0.1315(2) 0.0478(15) Uani 1 1 d . . . . .
H7A H 0.130112 0.481293 0.106333 0.057 Uiso 1 1 calc R . . . .
H7B H 0.225565 0.522270 0.108684 0.057 Uiso 1 1 calc R . . . .
C2 C 0.0101(4) 0.2714(2) 0.0457(2) 0.0389(12) Uani 1 1 d . . . . .
C9 C 0.3501(5) 0.4088(3) 0.1086(2) 0.0489(15) Uani 1 1 d . . . . .
H9A H 0.397054 0.375219 0.117008 0.059 Uiso 1 1 calc R . . . .
H9B H 0.375693 0.450064 0.121727 0.059 Uiso 1 1 calc R . . . .
C6 C 0.1243(5) 0.5542(3) 0.1652(2) 0.0514(15) Uani 1 1 d . . . . .
H6A H 0.172061 0.579389 0.185515 0.062 Uiso 1 1 calc R . . . .
H6B H 0.083307 0.533048 0.192796 0.062 Uiso 1 1 calc R . . . .
C3 C 0.0087(5) 0.2599(2) 0.1079(2) 0.0433(14) Uani 1 1 d . . . . .
H3A H -0.057501 0.259210 0.121029 0.052 Uiso 1 1 calc R . . . .
H3B H 0.037484 0.217953 0.116074 0.052 Uiso 1 1 calc R . . . .
C5 C -0.0629(4) 0.3996(2) 0.1305(2) 0.0433(14) Uani 1 1 d . . . . .
H5A H -0.104366 0.373063 0.107048 0.052 Uiso 1 1 calc R . . . .
H5B H -0.020701 0.424546 0.106151 0.052 Uiso 1 1 calc R . . . .
C11 C 0.3911(6) 0.4273(3) 0.000000 0.046(2) Uani 1 2 d S T P . .
H11 H 0.453472 0.443948 0.000000 0.055 Uiso 1 2 calc RS T P . .
C1 C -0.0326(6) 0.2424(3) 0.000000 0.048(2) Uani 1 2 d S T P . .
H1 H -0.079905 0.210243 0.000000 0.058 Uiso 1 2 calc RS T P . .
F1 F 0.000000 0.1550(7) 0.250000 0.122(5) Uani 0.5 2 d S T P . .
F6 F 0.1993(4) 0.21271(18) 0.19423(15) 0.0826(13) Uani 1 1 d . . . . .
F2 F 0.179(5) 0.1661(12) 0.000000 0.14(2) Uani 0.32(3) 2 d S T P A 2
F3 F 0.274(4) 0.1632(15) 0.000000 0.067(18) Uani 0.18(3) 2 d S T P A 1
O2 O 0.3957(12) 0.5855(6) 0.1600(8) 0.110(7) Uani 0.3333 1 d . . . . .
H2A H 0.441449 0.603110 0.175429 0.165 Uiso 0.3333 1 d R . . . .
H2B H 0.345770 0.611271 0.169510 0.165 Uiso 0.3333 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.064(4) . ?
Cu1 N3 2.083(4) . ?
Cu1 N4 1.920(4) . ?
Cu1 N1 1.931(4) . ?
Cu1 O1 2.409(4) . ?
P1 F5 1.661(3) 13 ?
P1 F5 1.661(3) . ?
P1 F4 1.691(4) . ?
P1 F4 1.691(4) 13 ?
P1 F6 1.685(4) 13 ?
P1 F6 1.685(4) . ?
N2 C4 1.473(6) . ?
N2 C3 1.483(7) . ?
N3 C8 1.478(6) . ?
N3 C9 1.478(7) . ?
N4 N4 1.372(8) 10 ?
N4 C10 1.351(6) . ?
N1 N1 1.338(7) 10 ?
N1 C2 1.333(6) . ?
C10 C9 1.504(8) . ?
C10 C11 1.384(7) . ?
C8 C7 1.511(7) . ?
C4 C5 1.509(7) . ?
C7 C6 1.515(7) . ?
C2 C3 1.498(7) . ?
C2 C1 1.374(7) . ?
C6 C5 1.519(8) 2_565 ?

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
N2 Cu1 N3 101.27(17) . . ?
N2 Cu1 O1 89.12(16) . . ?
N3 Cu1 O1 87.29(16) . . ?
N4 Cu1 N2 176.96(17) . . ?
N4 Cu1 N3 81.26(18) . . ?
N4 Cu1 N1 95.81(16) . . ?
N4 Cu1 O1 92.70(16) . . ?
N1 Cu1 N2 81.63(16) . . ?
N1 Cu1 N3 176.80(16) . . ?
N1 Cu1 O1 94.13(17) . . ?
F5 P1 F5 180.0(2) 13 . ?
F5 P1 F4 91.13(19) . . ?
F5 P1 F4 88.87(19) 13 . ?
F5 P1 F4 88.87(19) . 13 ?
F5 P1 F4 91.13(19) 13 13 ?
F5 P1 F6 89.76(19) 13 13 ?
F5 P1 F6 90.24(19) 13 . ?
F5 P1 F6 90.24(19) . 13 ?
F5 P1 F6 89.76(19) . . ?
F4 P1 F4 180.0(3) 13 . ?
F6 P1 F4 89.8(2) 13 . ?
F6 P1 F4 90.2(2) 13 13 ?
F6 P1 F4 89.8(2) . 13 ?
F6 P1 F4 90.2(2) . . ?
F6 P1 F6 180.0 . 13 ?
C4 N2 Cu1 118.0(3) . . ?
C4 N2 C3 111.4(4) . . ?
C3 N2 Cu1 108.5(3) . . ?
C8 N3 Cu1 114.5(3) . . ?
C8 N3 C9 112.6(4) . . ?
C9 N3 Cu1 109.6(3) . . ?
N4 N4 Cu1 131.88(12) 10 . ?
C10 N4 Cu1 119.2(3) . . ?
C10 N4 N4 107.7(3) . 10 ?
N1 N1 Cu1 132.29(11) 10 . ?
C2 N1 Cu1 117.8(3) . . ?
C2 N1 N1 108.3(3) . 10 ?
N4 C10 C9 114.5(5) . . ?
N4 C10 C11 109.9(5) . . ?
C11 C10 C9 135.3(5) . . ?
N3 C8 C7 113.5(4) . . ?
N2 C4 C5 114.9(4) . . ?
C8 C7 C6 111.5(4) . . ?
N1 C2 C3 115.2(5) . . ?
N1 C2 C1 109.5(5) . . ?
C1 C2 C3 134.9(5) . . ?
N3 C9 C10 111.0(5) . . ?
C7 C6 C5 114.6(5) . 2_565 ?
N2 C3 C2 110.7(4) . . ?
C4 C5 C6 111.1(4) . 2_565 ?
C10 C11 C10 104.8(7) . 10 ?
C2 C1 C2 104.5(6) . 10 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 F5 0.98 2.10 2.905(5) 137.7 . yes
N2 H2 F6 0.98 2.19 3.087(6) 151.7 . yes
N3 H3 F5 0.98 2.32 3.062(6) 132.0 . yes
N3 H3 F4 0.98 2.09 3.034(5) 162.2 13 yes
O1 H1A F4 0.92 2.21 3.066(6) 156.3 13 yes
O1 H1A F6 0.92 2.21 2.748(6) 117.1 . yes

_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_CuBOX_Br
_database_code_depnum_ccdc_archive 'CCDC 1994844'
loop_
_audit_author_name
_audit_author_address
'Javier Pitarch-Jarque'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-10-02 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H68 Br2 Cu4 N16, 2(Br), 2(C20 H34 Cu2 N8)'
_chemical_formula_sum            'C80 H136 Br4 Cu8 N32'
_chemical_formula_weight         2374.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.34035(14)
_cell_length_b                   18.7171(2)
_cell_length_c                   19.8559(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.1863(10)
_cell_angle_gamma                90
_cell_volume                     5298.49(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12720
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      76.3292
_cell_measurement_theta_min      3.2520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.2457
_exptl_crystal_size_mid          0.0928
_exptl_crystal_size_min          0.0844
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20584
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.625
_diffrn_reflns_theta_min         1.796
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   26.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6959 -125.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
  2 omega  -27.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6959  -57.0000    0.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega -117.00  -19.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -77.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega  -59.00   27.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000   61.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
  5 omega   80.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000  124.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega  105.00  169.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000   90.0000 64

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   81.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
  8 omega   45.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000  124.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   83.00  116.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00  116.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -30.0000 54

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
 14 omega   34.00  163.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000    0.0000 -120.0000 129

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00  114.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
 16 omega   36.00   64.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 17 omega   42.00  139.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
 18 omega   51.00  139.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  150.0000 88
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_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                5318
_reflns_number_total             5669
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5669
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.039
_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)+(0.0724P)²+31.9845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1429
_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, All N(H,H) groups
2. Restrained distances
 N5-C20A \\sim N5-C20B
 with sigma of 0.02
 N8-C16A \\sim N8-C16B
 with sigma of 0.02
 C17A-C16A \\sim C17B-C16B \\sim C18A-C17A \\sim C19A-C18A \\sim C18B-C17B
\\sim C19B-C18B \\sim C20A-
 C19A \\sim C20B-C19B
 with sigma of 0.02
3. Rigid bond restraints
 N5, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C20B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C17A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C17B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C19A) = Uanis(C19B)
Uanis(C20A) = Uanis(C20B)
5. Others
 Sof(H5B)=Sof(H8B)=Sof(C19B)=Sof(H19A)=Sof(H19B)=Sof(C17B)=Sof(H17A)=Sof(H17B)=
 Sof(C20B)=Sof(H20A)=Sof(H20B)=Sof(C16B)=Sof(H16A)=Sof(H16B)=Sof(C18B)=
 Sof(H18A)=Sof(H18B)=1-FVAR(1)
 Sof(H5A)=Sof(H8A)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17C)=Sof(H17D)=
 Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=
 Sof(H20C)=Sof(H20D)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 N4(H4), N5(H5B), N5(H5A), N1(H1), N8(H8B), N8(H8A)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C1(H1A,H1B), C7(H7A,H7B), C8(H8C,H8D), C19B(H19A,H19B),
 C6(H6A,H6B), C17B(H17A,H17B), C20B(H20A,H20B), C16B(H16A,H16B), C18B(H18A,
 H18B), C2(H2A,H2B), C9(H9A,H9B), C15(H15A,H15B), C11(H11A,H11B), C16A(H16C,
 H16D), C17A(H17C,H17D), C18A(H18C,H18D), C19A(H19C,H19D), C20A(H20C,H20D)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4A), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.00723(4) 0.500000 0.39514(3) 0.04094(15) Uani 1 2 d S T P . .
Br1 Br 0.76815(6) 0.500000 0.22554(3) 0.05225(18) Uani 1 2 d S T P . .
Cu2 Cu 0.33671(5) 0.500000 0.30189(4) 0.04579(19) Uani 1 2 d S T P . .
Cu1 Cu 0.19206(5) 0.500000 0.45983(4) 0.04055(18) Uani 1 2 d S T P . .
Cu3 Cu 0.81027(5) 0.67370(3) 0.20206(3) 0.05556(17) Uani 1 1 d . . . . .
N6 N 0.8511(2) 0.7276(2) 0.28191(19) 0.0426(8) Uani 1 1 d . . . . .
N3 N 0.2899(2) 0.57657(17) 0.35460(18) 0.0345(7) Uani 1 1 d . . . . .
N4 N 0.3923(2) 0.5866(2) 0.25381(18) 0.0428(8) Uani 1 1 d . . . . .
H4 H 0.378843 0.577441 0.204103 0.051 Uiso 1 1 calc R . . . .
N5 N 0.5640(3) 0.8762(2) 0.2698(3) 0.0685(14) Uani 1 1 d D U . . .
H5B H 0.583890 0.920651 0.247403 0.082 Uiso 0.561(15) 1 calc R . . A 2
H5A H 0.583356 0.921157 0.247984 0.082 Uiso 0.439(15) 1 calc R . . A 1
N1 N 0.1536(2) 0.58549(17) 0.51703(17) 0.0342(7) Uani 1 1 d . . . . .
H1 H 0.088518 0.574904 0.527918 0.041 Uiso 1 1 calc R . . . .
C10 C 0.6852(2) 0.60427(19) 0.4202(2) 0.0314(7) Uani 1 1 d . . . . .
H10A H 0.670448 0.646111 0.447614 0.038 Uiso 1 1 calc R . . . .
H10B H 0.662801 0.560739 0.441720 0.038 Uiso 1 1 calc R . . . .
N2 N 0.2402(2) 0.57610(16) 0.40822(17) 0.0322(6) Uani 1 1 d . . . . .
N7 N 0.8119(3) 0.7814(2) 0.31244(18) 0.0431(8) Uani 1 1 d . . . . .
C1 C 0.2098(3) 0.5996(2) 0.5830(2) 0.0344(8) Uani 1 1 d . . . . .
H1A H 0.197308 0.561124 0.615005 0.041 Uiso 1 1 calc R . . . .
H1B H 0.188199 0.645076 0.601484 0.041 Uiso 1 1 calc R . . . .
C7 C 0.4948(3) 0.5984(3) 0.2664(2) 0.0409(9) Uani 1 1 d . . . . .
H7A H 0.510694 0.643467 0.244134 0.049 Uiso 1 1 calc R . . . .
H7B H 0.527451 0.559013 0.245384 0.049 Uiso 1 1 calc R . . . .
C8 C 0.5310(3) 0.6025(2) 0.34095(19) 0.0333(8) Uani 1 1 d . . . . .
H8C H 0.514142 0.558342 0.364213 0.040 Uiso 1 1 calc R . . . .
H8D H 0.501647 0.643505 0.362150 0.040 Uiso 1 1 calc R . . . .
N8 N 0.7310(5) 0.8638(2) 0.3925(2) 0.0719(15) Uani 1 1 d D . . . .
H8B H 0.705809 0.913221 0.396637 0.086 Uiso 0.561(15) 1 calc R . . A 2
H8A H 0.703167 0.911784 0.399793 0.086 Uiso 0.439(15) 1 calc R . . A 1
C12 C 0.9382(3) 0.7176(3) 0.3155(3) 0.0538(13) Uani 1 1 d . . . . .
C19B C 0.4504(10) 0.8446(6) 0.3509(8) 0.064(3) Uani 0.561(15) 1 d D . . A 2
H19A H 0.404587 0.819987 0.317912 0.077 Uiso 0.561(15) 1 calc R . . A 2
H19B H 0.414886 0.866874 0.385501 0.077 Uiso 0.561(15) 1 calc R . . A 2
C5 C 0.2919(3) 0.6438(2) 0.3317(2) 0.0375(8) Uani 1 1 d . . . . .
C6 C 0.3383(3) 0.6521(3) 0.2678(2) 0.0476(10) Uani 1 1 d . . . . .
H6A H 0.289906 0.661263 0.229259 0.057 Uiso 1 1 calc R . . . .
H6B H 0.381108 0.693745 0.272222 0.057 Uiso 1 1 calc R . . . .
C17B C 0.5837(9) 0.8140(6) 0.4462(6) 0.048(3) Uani 0.561(15) 1 d D U . A 2
H17A H 0.564836 0.863318 0.456658 0.057 Uiso 0.561(15) 1 calc R . . A 2
H17B H 0.572428 0.784014 0.485538 0.057 Uiso 0.561(15) 1 calc R . . A 2
C20B C 0.4977(8) 0.9033(7) 0.3142(7) 0.059(3) Uani 0.561(15) 1 d D U . A 2
H20A H 0.449034 0.931683 0.287020 0.071 Uiso 0.561(15) 1 calc R . . A 2
H20B H 0.531209 0.935607 0.348127 0.071 Uiso 0.561(15) 1 calc R . . A 2
C4 C 0.2431(3) 0.6882(2) 0.3713(2) 0.0410(9) Uani 1 1 d . . . . .
H4A H 0.233964 0.738366 0.366926 0.049 Uiso 1 1 calc R . . . .
C16B C 0.6868(10) 0.8148(6) 0.4420(6) 0.047(3) Uani 0.561(15) 1 d D . . A 2
H16A H 0.705341 0.765364 0.431821 0.056 Uiso 0.561(15) 1 calc R . . A 2
H16B H 0.717201 0.826212 0.487869 0.056 Uiso 0.561(15) 1 calc R . . A 2
C18B C 0.5174(8) 0.7882(6) 0.3860(6) 0.049(3) Uani 0.561(15) 1 d D U . A 2
H18A H 0.479120 0.748712 0.401487 0.059 Uiso 0.561(15) 1 calc R . . A 2
H18B H 0.555586 0.768313 0.351770 0.059 Uiso 0.561(15) 1 calc R . . A 2
C14 C 0.8710(4) 0.8051(3) 0.3639(3) 0.0577(13) Uani 1 1 d . . . . .
C3 C 0.2109(3) 0.6430(2) 0.4186(2) 0.0349(8) Uani 1 1 d . . . . .
C2 C 0.1457(3) 0.6502(2) 0.4725(2) 0.0404(9) Uani 1 1 d . . . . .
H2A H 0.161989 0.693467 0.499949 0.049 Uiso 1 1 calc R . . . .
H2B H 0.080379 0.655301 0.451188 0.049 Uiso 1 1 calc R . . . .
C9 C 0.6367(3) 0.6115(2) 0.34853(19) 0.0328(7) Uani 1 1 d . . . . .
H9A H 0.651465 0.659297 0.331068 0.039 Uiso 1 1 calc R . . . .
H9B H 0.663588 0.575561 0.319581 0.039 Uiso 1 1 calc R . . . .
C15 C 0.8358(6) 0.8669(3) 0.3999(3) 0.080(2) Uani 1 1 d . . . . .
H15A H 0.856925 0.911984 0.380300 0.096 Uiso 1 1 calc R . . . .
H15B H 0.860319 0.865352 0.448404 0.096 Uiso 1 1 calc R . . . .
C13 C 0.9529(4) 0.7657(3) 0.3679(3) 0.0641(15) Uani 1 1 d . . . . .
H13 H 1.007061 0.770767 0.399565 0.077 Uiso 1 1 calc R . . . .
C11 C 0.5061(4) 0.8391(3) 0.2133(3) 0.0681(16) Uani 1 1 d . U . . .
H11A H 0.449973 0.817820 0.230387 0.082 Uiso 1 1 calc R . . . .
H11B H 0.484674 0.874091 0.177533 0.082 Uiso 1 1 calc R . . . .
C16A C 0.7296(14) 0.8166(11) 0.4548(9) 0.065(5) Uani 0.439(15) 1 d D . . A 1
H16C H 0.747323 0.766797 0.445414 0.078 Uiso 0.439(15) 1 calc R . . A 1
H16D H 0.771758 0.835304 0.493577 0.078 Uiso 0.439(15) 1 calc R . . A 1
C17A C 0.6285(12) 0.8219(7) 0.4675(7) 0.047(3) Uani 0.439(15) 1 d D U . A 1
H17C H 0.613438 0.872950 0.473965 0.056 Uiso 0.439(15) 1 calc R . . A 1
H17D H 0.620694 0.796890 0.510437 0.056 Uiso 0.439(15) 1 calc R . . A 1
C18A C 0.5577(11) 0.7919(7) 0.4128(8) 0.048(3) Uani 0.439(15) 1 d D U . A 1
H18C H 0.522532 0.753291 0.432968 0.058 Uiso 0.439(15) 1 calc R . . A 1
H18D H 0.592364 0.769858 0.377610 0.058 Uiso 0.439(15) 1 calc R . . A 1
C19A C 0.4865(12) 0.8449(9) 0.3779(10) 0.064(3) Uani 0.439(15) 1 d D . . A 1
H19C H 0.453605 0.868548 0.413223 0.077 Uiso 0.439(15) 1 calc R . . A 1
H19D H 0.439071 0.817665 0.348448 0.077 Uiso 0.439(15) 1 calc R . . A 1
C20A C 0.5272(12) 0.9032(9) 0.3349(8) 0.059(3) Uani 0.439(15) 1 d D . . A 1
H20C H 0.477862 0.939350 0.322572 0.071 Uiso 0.439(15) 1 calc R . . A 1
H20D H 0.579122 0.927357 0.362964 0.071 Uiso 0.439(15) 1 calc R . . A 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
Br2 Cu1 2.8180(9) . ?
Cu2 N3 1.937(3) . ?
Cu2 N3 1.937(3) 6_565 ?
Cu2 N4 2.083(4) . ?
Cu2 N4 2.083(4) 6_565 ?
Cu1 N1 2.071(3) 6_565 ?
Cu1 N1 2.071(3) . ?
Cu1 N2 1.926(3) . ?
Cu1 N2 1.926(3) 6_565 ?
Cu3 N6 1.917(4) . ?
Cu3 N5 2.054(5) 7_665 ?
Cu3 N7 1.936(4) 7_665 ?
Cu3 N8 2.032(5) 7_665 ?
N6 N7 1.332(5) . ?
N6 C12 1.363(6) . ?
N3 N2 1.343(5) . ?
N3 C5 1.339(5) . ?
N4 H4 1.0000 . ?
N4 C7 1.481(5) . ?
N4 C6 1.492(6) . ?
N5 H5B 1.0000 . ?
N5 H5A 1.0000 . ?
N5 C20B 1.456(10) . ?
N5 C11 1.493(9) . ?
N5 C20A 1.534(13) . ?
N1 H1 1.0000 . ?
N1 C1 1.486(5) . ?
N1 C2 1.497(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C1 1.515(5) 2_656 ?
C10 C9 1.521(5) . ?
N2 C3 1.344(5) . ?
N7 C14 1.331(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.516(5) . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C8 C9 1.517(5) . ?
N8 H8B 1.0000 . ?
N8 H8A 1.0000 . ?
N8 C16B 1.529(10) . ?
N8 C15 1.495(10) . ?
N8 C16A 1.522(13) . ?
C12 C13 1.374(9) . ?
C12 C11 1.480(8) 7_665 ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C19B C20B 1.519(11) . ?
C19B C18B 1.541(12) . ?
C5 C6 1.503(6) . ?
C5 C4 1.385(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C17B C16B 1.490(11) . ?
C17B C18B 1.524(11) . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C4 H4A 0.9500 . ?
C4 C3 1.381(6) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C14 C15 1.478(9) . ?
C14 C13 1.382(9) . ?
C3 C2 1.500(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C13 H13 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.501(13) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.513(12) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.534(13) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.539(13) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?

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
N3 Cu2 N3 95.45(19) 6_565 . ?
N3 Cu2 N4 81.01(14) . . ?
N3 Cu2 N4 174.60(15) . 6_565 ?
N3 Cu2 N4 174.60(15) 6_565 . ?
N3 Cu2 N4 81.01(14) 6_565 6_565 ?
N4 Cu2 N4 102.2(2) . 6_565 ?
N1 Cu1 Br2 87.53(9) 6_565 . ?
N1 Cu1 Br2 87.53(9) . . ?
N1 Cu1 N1 101.16(19) 6_565 . ?
N2 Cu1 Br2 97.53(10) 6_565 . ?
N2 Cu1 Br2 97.53(10) . . ?
N2 Cu1 N1 81.51(14) . . ?
N2 Cu1 N1 81.51(14) 6_565 6_565 ?
N2 Cu1 N1 174.41(13) . 6_565 ?
N2 Cu1 N1 174.41(13) 6_565 . ?
N2 Cu1 N2 95.41(19) . 6_565 ?
N6 Cu3 N5 80.4(2) . 7_665 ?
N6 Cu3 N7 94.93(15) . 7_665 ?
N6 Cu3 N8 168.15(17) . 7_665 ?
N7 Cu3 N5 172.50(18) 7_665 7_665 ?
N7 Cu3 N8 81.0(2) 7_665 7_665 ?
N8 Cu3 N5 104.7(2) 7_665 7_665 ?
N7 N6 Cu3 131.9(3) . . ?
N7 N6 C12 106.9(4) . . ?
C12 N6 Cu3 121.0(4) . . ?
N2 N3 Cu2 131.9(2) . . ?
C5 N3 Cu2 119.4(3) . . ?
C5 N3 N2 107.9(3) . . ?
Cu2 N4 H4 106.0 . . ?
C7 N4 Cu2 117.4(3) . . ?
C7 N4 H4 106.0 . . ?
C7 N4 C6 111.8(4) . . ?
C6 N4 Cu2 108.8(3) . . ?
C6 N4 H4 106.0 . . ?
Cu3 N5 H5B 102.4 7_665 . ?
Cu3 N5 H5A 102.9 7_665 . ?
C20B N5 H5B 102.4 . . ?
C20B N5 C11 105.7(7) . . ?
C11 N5 Cu3 113.2(3) . 7_665 ?
C11 N5 H5B 102.4 . . ?
C11 N5 H5A 102.9 . . ?
C11 N5 C20A 124.9(8) . . ?
C20A N5 Cu3 107.0(7) . 7_665 ?
C20A N5 H5A 102.9 . . ?
Cu1 N1 H1 106.0 . . ?
C1 N1 Cu1 118.0(2) . . ?
C1 N1 H1 106.0 . . ?
C1 N1 C2 112.1(3) . . ?
C2 N1 Cu1 108.0(2) . . ?
C2 N1 H1 106.0 . . ?
H10A C10 H10B 108.3 . . ?
C1 C10 H10A 109.9 2_656 . ?
C1 C10 H10B 109.9 2_656 . ?
C1 C10 C9 108.8(3) 2_656 . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
N3 N2 Cu1 132.7(2) . . ?
N3 N2 C3 108.5(3) . . ?
C3 N2 Cu1 118.1(3) . . ?
N6 N7 Cu3 132.9(3) . 7_665 ?
C14 N7 Cu3 117.4(4) . 7_665 ?
C14 N7 N6 109.6(4) . . ?
N1 C1 C10 114.9(3) . 2_656 ?
N1 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C10 C1 H1A 108.5 2_656 . ?
C10 C1 H1B 108.5 2_656 . ?
H1A C1 H1B 107.5 . . ?
N4 C7 H7A 108.8 . . ?
N4 C7 H7B 108.8 . . ?
N4 C7 C8 113.7(3) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 H8C 109.8 . . ?
C7 C8 H8D 109.8 . . ?
C7 C8 C9 109.6(3) . . ?
H8C C8 H8D 108.2 . . ?
C9 C8 H8C 109.8 . . ?
C9 C8 H8D 109.8 . . ?
Cu3 N8 H8B 108.9 7_665 . ?
Cu3 N8 H8A 111.3 7_665 . ?
C16B N8 H8B 108.9 . . ?
C15 N8 Cu3 107.1(4) . 7_665 ?
C15 N8 H8B 108.9 . . ?
C15 N8 H8A 111.3 . . ?
C15 N8 C16B 116.2(7) . . ?
C15 N8 C16A 92.6(9) . . ?
C16A N8 Cu3 121.5(10) . 7_665 ?
C16A N8 H8A 111.3 . . ?
N6 C12 C13 109.8(5) . . ?
N6 C12 C11 114.4(5) . 7_665 ?
C13 C12 C11 135.8(5) . 7_665 ?
H19A C19B H19B 107.5 . . ?
C20B C19B H19A 108.5 . . ?
C20B C19B H19B 108.5 . . ?
C20B C19B C18B 115.0(9) . . ?
C18B C19B H19A 108.5 . . ?
C18B C19B H19B 108.5 . . ?
N3 C5 C6 114.3(4) . . ?
N3 C5 C4 109.9(4) . . ?
C4 C5 C6 135.5(4) . . ?
N4 C6 C5 110.9(3) . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
H17A C17B H17B 106.9 . . ?
C16B C17B H17A 107.3 . . ?
C16B C17B H17B 107.3 . . ?
C16B C17B C18B 119.9(9) . . ?
C18B C17B H17A 107.3 . . ?
C18B C17B H17B 107.3 . . ?
N5 C20B C19B 113.1(10) . . ?
N5 C20B H20A 109.0 . . ?
N5 C20B H20B 109.0 . . ?
C19B C20B H20A 109.0 . . ?
C19B C20B H20B 109.0 . . ?
H20A C20B H20B 107.8 . . ?
C5 C4 H4A 127.9 . . ?
C3 C4 C5 104.1(3) . . ?
C3 C4 H4A 127.9 . . ?
N8 C16B H16A 106.9 . . ?
N8 C16B H16B 106.9 . . ?
C17B C16B N8 121.6(9) . . ?
C17B C16B H16A 106.9 . . ?
C17B C16B H16B 106.9 . . ?
H16A C16B H16B 106.7 . . ?
C19B C18B H18A 108.2 . . ?
C19B C18B H18B 108.2 . . ?
C17B C18B C19B 116.3(9) . . ?
C17B C18B H18A 108.2 . . ?
C17B C18B H18B 108.2 . . ?
H18A C18B H18B 107.4 . . ?
N7 C14 C15 114.1(5) . . ?
N7 C14 C13 109.5(5) . . ?
C13 C14 C15 136.3(5) . . ?
N2 C3 C4 109.5(4) . . ?
N2 C3 C2 115.0(3) . . ?
C4 C3 C2 135.2(4) . . ?
N1 C2 C3 109.6(3) . . ?
N1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C8 C9 C10 115.8(3) . . ?
C8 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
N8 C15 H15A 110.0 . . ?
N8 C15 H15B 110.0 . . ?
C14 C15 N8 108.3(5) . . ?
C14 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C12 C13 C14 104.2(4) . . ?
C12 C13 H13 127.9 . . ?
C14 C13 H13 127.9 . . ?
N5 C11 H11A 109.6 . . ?
N5 C11 H11B 109.6 . . ?
C12 C11 N5 110.1(4) 7_665 . ?
C12 C11 H11A 109.6 7_665 . ?
C12 C11 H11B 109.6 7_665 . ?
H11A C11 H11B 108.2 . . ?
N8 C16A H16C 111.5 . . ?
N8 C16A H16D 111.5 . . ?
H16C C16A H16D 109.3 . . ?
C17A C16A N8 101.3(10) . . ?
C17A C16A H16C 111.5 . . ?
C17A C16A H16D 111.5 . . ?
C16A C17A H17C 108.3 . . ?
C16A C17A H17D 108.3 . . ?
C16A C17A C18A 116.1(12) . . ?
H17C C17A H17D 107.4 . . ?
C18A C17A H17C 108.3 . . ?
C18A C17A H17D 108.3 . . ?
C17A C18A H18C 108.2 . . ?
C17A C18A H18D 108.2 . . ?
C17A C18A C19A 116.4(12) . . ?
H18C C18A H18D 107.3 . . ?
C19A C18A H18C 108.2 . . ?
C19A C18A H18D 108.2 . . ?
C18A C19A H19C 108.3 . . ?
C18A C19A H19D 108.3 . . ?
C18A C19A C20A 115.8(12) . . ?
H19C C19A H19D 107.4 . . ?
C20A C19A H19C 108.3 . . ?
C20A C19A H19D 108.3 . . ?
N5 C20A C19A 114.8(13) . . ?
N5 C20A H20C 108.6 . . ?
N5 C20A H20D 108.6 . . ?
C19A C20A H20C 108.6 . . ?
C19A C20A H20D 108.6 . . ?
H20C C20A H20D 107.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N5 H5A Br1 1.00 2.60 3.336(5) 130.6 4_655 yes
N1 H1 Br2 1.00 2.58 3.433(3) 143.6 2_556 yes

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
Cu2 N3 N2 Cu1 0.7(5) . . . . ?
Cu2 N3 N2 C3 -169.1(3) . . . . ?
Cu2 N3 C5 C6 -4.2(5) . . . . ?
Cu2 N3 C5 C4 171.3(3) . . . . ?
Cu2 N4 C7 C8 -53.4(5) . . . . ?
Cu2 N4 C6 C5 23.8(4) . . . . ?
Cu1 N1 C1 C10 51.4(4) . . . 2_656 ?
Cu1 N1 C2 C3 -28.6(4) . . . . ?
Cu1 N2 C3 C4 -172.3(3) . . . . ?
Cu1 N2 C3 C2 2.3(4) . . . . ?
Cu3 N6 N7 Cu3 7.4(6) . . . 7_665 ?
Cu3 N6 N7 C14 -175.1(3) . . . . ?
Cu3 N6 C12 C13 175.8(3) . . . . ?
Cu3 N6 C12 C11 -2.5(5) . . . 7_665 ?
Cu3 N5 C20B C19B -68.2(12) 7_665 . . . ?
Cu3 N5 C11 C12 -9.5(5) 7_665 . . 7_665 ?
Cu3 N5 C20A C19A -75.2(12) 7_665 . . . ?
Cu3 N7 C14 C15 -4.3(5) 7_665 . . . ?
Cu3 N7 C14 C13 178.1(3) 7_665 . . . ?
Cu3 N8 C16B C17B -68.9(11) 7_665 . . . ?
Cu3 N8 C15 C14 -36.6(5) 7_665 . . . ?
Cu3 N8 C16A C17A -82.1(14) 7_665 . . . ?
N6 N7 C14 C15 177.7(4) . . . . ?
N6 N7 C14 C13 0.2(5) . . . . ?
N6 C12 C13 C14 -0.3(5) . . . . ?
N3 N2 C3 C4 -0.7(4) . . . . ?
N3 N2 C3 C2 173.9(3) . . . . ?
N3 C5 C6 N4 -14.1(5) . . . . ?
N3 C5 C4 C3 -0.8(4) . . . . ?
N4 C7 C8 C9 177.6(3) . . . . ?
N2 N3 C5 C6 -175.1(3) . . . . ?
N2 N3 C5 C4 0.4(4) . . . . ?
N2 C3 C2 N1 18.5(5) . . . . ?
N7 N6 C12 C13 0.4(5) . . . . ?
N7 N6 C12 C11 -178.0(4) . . . 7_665 ?
N7 C14 C15 N8 27.8(6) . . . . ?
N7 C14 C13 C12 0.0(5) . . . . ?
C1 N1 C2 C3 103.0(4) . . . . ?
C1 C10 C9 C8 168.6(3) 2_656 . . . ?
C7 N4 C6 C5 -107.5(4) . . . . ?
C7 C8 C9 C10 -170.3(3) . . . . ?
N8 C16A C17A C18A 63.9(17) . . . . ?
C12 N6 N7 Cu3 -177.9(3) . . . 7_665 ?
C12 N6 N7 C14 -0.3(5) . . . . ?
C5 N3 N2 Cu1 170.0(3) . . . . ?
C5 N3 N2 C3 0.2(4) . . . . ?
C5 C4 C3 N2 0.9(4) . . . . ?
C5 C4 C3 C2 -172.1(4) . . . . ?
C6 N4 C7 C8 73.4(5) . . . . ?
C6 C5 C4 C3 173.3(4) . . . . ?
C20B N5 C11 C12 -153.1(6) . . . 7_665 ?
C20B C19B C18B C17B 67.3(14) . . . . ?
C4 C5 C6 N4 172.0(4) . . . . ?
C4 C3 C2 N1 -168.7(4) . . . . ?
C16B N8 C15 C14 82.5(7) . . . . ?
C16B C17B C18B C19B -114.4(11) . . . . ?
C18B C19B C20B N5 49.0(15) . . . . ?
C18B C17B C16B N8 65.3(14) . . . . ?
C2 N1 C1 C10 -75.0(4) . . . 2_656 ?
C15 N8 C16B C17B 171.8(9) . . . . ?
C15 N8 C16A C17A 166.0(12) . . . . ?
C15 C14 C13 C12 -176.7(6) . . . . ?
C13 C14 C15 N8 -155.6(6) . . . . ?
C11 N5 C20B C19B 68.6(10) . . . . ?
C11 N5 C20A C19A 60.6(13) . . . . ?
C11 C12 C13 C14 177.6(5) 7_665 . . . ?
C16A N8 C15 C14 87.6(10) . . . . ?
C16A C17A C18A C19A -118.1(14) . . . . ?
C17A C18A C19A C20A 66.3(19) . . . . ?
C18A C19A C20A N5 69.3(17) . . . . ?
C20A N5 C11 C12 -142.9(8) . . . 7_665 ?

_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 0.000 93.3 0.0 ?
2 0.361 0.000 0.500 394.4 266.6 'CuBr3 13(H2O)'
3 -0.205 0.500 0.000 394.4 266.6 'CuBr3 13(H2O)'
4 0.500 0.500 0.500 93.3 0.0 ?

_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_CuBOX_I
_database_code_depnum_ccdc_archive 'CCDC 1994847'
loop_
_audit_author_name
_audit_author_address
'Javier Pitarch-Jarque'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-10-02 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_audit_creation_date             2020-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'5.33(I0.75), C40 H60 Cu4 N16, 4(Cu0.25 I0.75), 2(Cl0.5 O2)'
_chemical_formula_sum            'C40 H60 Cl Cu5 I7 N16 O4'
_chemical_formula_weight         2070.49
_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      orthorhombic
_space_group_IT_number           71
_space_group_name_H-M_alt        'I m m m'
_space_group_name_Hall           '-I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -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+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, 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+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.5739(9)
_cell_length_b                   14.4716(5)
_cell_length_c                   11.8083(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3515.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2409
_cell_measurement_temperature    291.0(2)
_cell_measurement_theta_max      23.6490
_cell_measurement_theta_min      3.8390
_shelx_estimated_absorpt_T_max   0.654
_shelx_estimated_absorpt_T_min   0.457
_exptl_absorpt_coefficient_mu    4.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1954
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9900
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.004
_diffrn_reflns_theta_min         3.287
_diffrn_ambient_temperature      291.0(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       ?
_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                1536
_reflns_number_total             2586
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.826
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0985P)²+2.9250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1925
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 Cu1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Others
 Fixed Sof: I2(0.25) I3(0.125) Cu2(0.125) I1(0.125) Cl1(0.125) O2(0.25) O1(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C4(H4A,H4B), C3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I5 I 0.500000 0.000000 0.000000 0.0804(4) Uani 1 8 d S T P . .
Cu1 Cu 0.40457(4) 0.23756(6) 0.500000 0.0530(3) Uani 1 2 d S TU P . .
I2 I 0.31392(7) 0.34879(11) 0.000000 0.0684(4) Uani 0.5 2 d S T P A 1
I3 I 0.13195(12) 0.500000 0.000000 0.0819(7) Uani 0.5 4 d S T P A 1
I4 I 0.35998(8) 0.000000 0.000000 0.1608(7) Uani 1 4 d S T P . .
Cu2 Cu 0.25508(16) 0.500000 0.000000 0.0713(8) Uani 0.5 4 d S T P A 1
N2 N 0.3412(3) 0.2392(3) 0.3652(5) 0.0740(14) Uani 1 1 d . . . . .
C2 C 0.4455(3) 0.2186(3) 0.2742(4) 0.0599(14) Uani 1 1 d . . . . .
C5 C 0.3522(3) 0.4105(4) 0.3351(5) 0.0632(14) Uani 1 1 d . . . . .
H5A H 0.379173 0.402989 0.268339 0.076 Uiso 1 1 calc R . . . .
H5B H 0.380335 0.413780 0.400821 0.076 Uiso 1 1 calc R . . . .
C1 C 0.500000 0.2093(6) 0.2033(6) 0.080(3) Uani 1 2 d S T P . .
H1 H 0.500000 0.199106 0.125586 0.096 Uiso 1 2 calc RS T P . .
C6 C 0.3119(4) 0.500000 0.3252(7) 0.068(2) Uani 1 2 d S T P . .
H6A H 0.289642 0.500000 0.252768 0.082 Uiso 1 2 calc RS T P . .
H6B H 0.279030 0.500000 0.384058 0.082 Uiso 1 2 calc RS T P . .
C4 C 0.3068(3) 0.3296(4) 0.3462(6) 0.0752(17) Uani 1 1 d . . . . .
H4A H 0.280782 0.324918 0.277856 0.090 Uiso 1 1 calc R . . . .
H4B H 0.277416 0.340723 0.408986 0.090 Uiso 1 1 calc R . . . .
C3 C 0.3765(4) 0.2074(5) 0.2609(6) 0.089(2) Uani 1 1 d . . . . .
H3A H 0.366652 0.142861 0.246789 0.107 Uiso 1 1 calc R . . . .
H3B H 0.361840 0.242934 0.196072 0.107 Uiso 1 1 calc R . . . .
N1 N 0.4675(2) 0.2350(2) 0.3805(3) 0.0475(9) Uani 1 1 d . . . . .
I1 I 0.28570(17) 0.3776(2) 0.000000 0.0813(9) Uani 0.25 2 d S T P B 2
Cl1 Cl 0.4006(6) 0.000000 0.500000 0.115(4) Uani 0.5 4 d S T P C 2
O2 O 0.4567(10) 0.000000 0.382(3) 0.163(8) Uani 0.5 2 d S T P C 2
O1 O 0.3571(12) 0.0813(19) 0.500000 0.210(13) Uani 0.5 2 d S T P C 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
I5 I4 2.8808(16) . ?
I5 I4 2.8809(16) 9_655 ?
Cu1 N2 2.057(5) 10_556 ?
Cu1 N2 2.057(5) . ?
Cu1 N1 1.916(4) . ?
Cu1 N1 1.916(4) 10_556 ?
I2 Cu2 2.501(2) . ?
I3 Cu2 2.533(4) . ?
N2 C4 1.505(7) . ?
N2 C3 1.502(9) . ?
C2 C1 1.405(7) . ?
C2 C3 1.438(10) . ?
C2 N1 1.355(6) . ?
C5 C6 1.542(7) . ?
C5 C4 1.504(7) . ?
N1 N1 1.335(8) 11_655 ?
Cl1 O2 1.81(3) 10_556 ?
Cl1 O2 1.81(3) . ?
Cl1 O1 1.48(3) 3_556 ?
Cl1 O1 1.48(3) . ?
O2 O2 1.78(4) 2_655 ?

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
I4 I5 I4 180.0 . 9_655 ?
N2 Cu1 N2 101.4(3) 10_556 . ?
N1 Cu1 N2 176.7(2) . 10_556 ?
N1 Cu1 N2 176.7(2) 10_556 . ?
N1 Cu1 N2 81.9(2) 10_556 10_556 ?
N1 Cu1 N2 81.9(2) . . ?
N1 Cu1 N1 94.9(2) . 10_556 ?
I2 Cu2 I2 122.10(15) 3_565 . ?
I2 Cu2 I3 118.95(8) 3_565 . ?
I2 Cu2 I3 118.95(8) . . ?
C4 N2 Cu1 115.1(4) . . ?
C3 N2 Cu1 109.0(4) . . ?
C3 N2 C4 111.8(5) . . ?
C1 C2 C3 135.4(5) . . ?
N1 C2 C1 107.6(5) . . ?
N1 C2 C3 116.8(5) . . ?
C4 C5 C6 109.1(5) . . ?
C2 C1 C2 105.8(6) . 11_655 ?
C5 C6 C5 114.3(6) 12_565 . ?
C5 C4 N2 113.4(5) . . ?
C2 C3 N2 110.7(5) . . ?
C2 N1 Cu1 117.3(4) . . ?
N1 N1 Cu1 132.54(11) 11_655 . ?
N1 N1 C2 109.5(3) 11_655 . ?
O1 Cl1 O2 112.7(6) 3_556 . ?
O1 Cl1 O2 112.7(6) . . ?
O1 Cl1 O1 105.5(18) . 3_556 ?
O2 O2 Cl1 129.6(9) 2_655 . ?

_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 -0.503 221.7 31.5 ?
2 0.500 0.500 -0.438 221.7 31.5 ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT242_CuBOX_I             
;
PROBLEM: Low    MainMol Ueq as Compared to Neighbors of        Cu1 Check   
RESPONSE: This Low Ueq is no an atom type missassignement. The metal
 is Cu by all means.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_CuBOX_Cl
_database_code_depnum_ccdc_archive 'CCDC 1994845'
loop_
_audit_author_name
_audit_author_address
'Javier Pitarch-Jarque'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-10-02 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_audit_creation_date             2020-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H68 Cl2 Cu4 N16, 2(Cl), 3(H2 O)'
_chemical_formula_sum            'C40 H74 Cl4 Cu4 N16 O3'
_chemical_formula_weight         1223.11
_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'
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                   12.0598(7)
_cell_length_b                   14.3764(8)
_cell_length_c                   15.6936(6)
_cell_angle_alpha                108.589(4)
_cell_angle_beta                 90.753(4)
_cell_angle_gamma                99.531(5)
_cell_volume                     2537.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      32.3347
_cell_measurement_theta_min      3.0329
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27688
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         3.039
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       ?
_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                7843
_reflns_number_total             14775
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         14775
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.018
_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)+(0.0671P)²+0.3566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All O(H,H) groups
2. Restrained distances
 O3-H3A = O3-H3B
 0.82 with sigma of 0.01
 O1-H1D = O1-H1C
 0.83 with sigma of 0.01
 O2-H2A = O2-H2B
 0.82 with sigma of 0.02
 H3B-H3A
 1.33 with sigma of 0.04
 C30-C29B \\sim C30-C29A
 with sigma of 0.02
 C29B-C28B \\sim C29A-C28A
 with sigma of 0.02
3. Others
 Sof(Cl1)=1-FVAR(1)
 Sof(Cl5)=FVAR(1)
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H10C)=Sof(H10D)=Sof(H7BC)=Sof(H7BD)=
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H27C)=Sof(H27D)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H30C)=Sof(H30D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=1-FVAR(2)
 Sof(H10A)=Sof(H10B)=Sof(H7AA)=Sof(H7AB)=Sof(H27A)=Sof(H27B)=Sof(H30A)=
 Sof(H30B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(C29B)=
 Sof(H29C)=Sof(H29D)=Sof(C28B)=Sof(H28A)=Sof(H28B)=FVAR(2)
4.a Rotating group with stretchable bonds:
 O3(H3A,H3B), O2(H2A,H2B), O1(H1C,H1D)
4.b Ternary CH refined with riding coordinates:
 N16(H16), N4(H4), N5(H5), N8(H8), N9(H9), N12(H12), N1(H1), N13(H13A)
4.c Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C29A(H29A,H29B), C10(H10A,H10B), C7(H7BC,H7BD), C7(H7AA,H7AB),
  C37(H37A,H37B), C9A(H9AA,H9AB), C27(H27A,H27B), C27(H27C,H27D), C17(H17A,
 H17B), C8A(H8AA,H8AB), C11(H11A,H11B), C35(H35A,H35B), C20(H20A,H20B),
 C16(H16A,H16B), C6(H6A,H6B), C15(H15A,H15B), C1(H1A,H1B), C19(H19A,H19B),
 C25(H25A,H25B), C30(H30C,H30D), C30(H30A,H30B), C21(H21A,H21B), C31(H31A,H31B),
  C38(H38A,H38B), C39(H39A,H39B), C26(H26A,H26B), C9B(H9BA,H9BB), C8B(H8BA,
 H8BB), C29B(H29C,H29D), C28B(H28A,H28B), C36(H36A,H36B), C40(H40A,H40B),
 C28A(H28C,H28D), C5(H5A,H5B)
4.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C3(H3), C23(H23), C33(H33)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu4 Cu 0.37908(4) 0.52398(4) 0.11622(3) 0.02858(13) Uani 1 1 d . . . . .
Cu2 Cu 0.11336(4) 0.48632(4) 0.36838(3) 0.03012(13) Uani 1 1 d . . . . .
Cu3 Cu 0.30376(4) 0.23747(4) -0.02677(3) 0.03122(14) Uani 1 1 d . . . . .
Cu1 Cu 0.18814(5) 0.77139(4) 0.51208(3) 0.03399(14) Uani 1 1 d . . . . .
Cl1 Cl 0.2204(10) 0.5119(5) 0.2269(7) 0.0414(11) Uani 0.73(7) 1 d . . P A 2
Cl2 Cl 0.06613(12) 0.79395(10) 0.65409(8) 0.0539(3) Uani 1 1 d . . . . .
Cl3 Cl 0.52900(13) -0.00022(11) 0.18994(9) 0.0619(4) Uani 1 1 d . . . . .
Cl4 Cl 0.23375(14) 0.07892(11) 0.65554(9) 0.0662(4) Uani 1 1 d . . . . .
N16 N 0.5159(3) 0.6001(3) 0.2102(2) 0.0310(8) Uani 1 1 d . . . . .
H16 H 0.547057 0.662400 0.196613 0.037 Uiso 1 1 calc R . . . .
N14 N 0.4298(3) 0.3163(3) 0.0574(2) 0.0380(9) Uani 1 1 d . . . . .
N4 N -0.0326(3) 0.4082(3) 0.2861(2) 0.0310(8) Uani 1 1 d . . . . .
H4 H -0.073762 0.363848 0.317657 0.037 Uiso 1 1 calc R . . . .
N10 N 0.2493(3) 0.6570(3) 0.5165(2) 0.0376(9) Uani 1 1 d . . . . .
N6 N 0.2479(3) 0.3531(3) -0.0365(2) 0.0344(8) Uani 1 1 d . . . . .
N5 N 0.1535(3) 0.1645(3) -0.1038(2) 0.0381(9) Uani 1 1 d . . . . .
H5 H 0.171235 0.104959 -0.151885 0.046 Uiso 1 1 calc R . . . .
N7 N 0.2735(3) 0.4511(3) 0.0134(2) 0.0350(8) Uani 1 1 d . . . . .
N15 N 0.4605(3) 0.4154(3) 0.0999(2) 0.0379(9) Uani 1 1 d . . . . .
N2 N 0.0628(3) 0.6931(3) 0.4268(2) 0.0380(9) Uani 1 1 d . . . . .
N11 N 0.2198(3) 0.5588(3) 0.4705(2) 0.0369(9) Uani 1 1 d . . . . .
N3 N 0.0332(3) 0.5954(3) 0.3815(2) 0.0352(8) Uani 1 1 d . . . . .
N8 N 0.3180(3) 0.6441(3) 0.0952(2) 0.0342(8) Uani 1 1 d . . . . .
H8 H 0.370977 0.670353 0.056300 0.041 Uiso 1 1 calc R . . . .
N9 N 0.3336(3) 0.8454(3) 0.5961(2) 0.0380(9) Uani 1 1 d . . . . .
H9 H 0.310727 0.901589 0.644854 0.046 Uiso 1 1 calc R . . . .
N12 N 0.1808(3) 0.3667(3) 0.3836(2) 0.0320(8) Uani 1 1 d . . . . .
H12 H 0.115703 0.315618 0.387704 0.038 Uiso 1 1 calc R . . . .
N1 N 0.1276(3) 0.8871(3) 0.4852(2) 0.0361(8) Uani 1 1 d . . . . .
H1 H 0.133639 0.942984 0.543558 0.043 Uiso 1 1 calc R . . . .
O3 O 0.6014(3) 0.7993(2) 0.17141(17) 0.0364(7) Uani 1 1 d D . . . .
H3A H 0.5925(3) 0.8539(5) 0.1960(3) 0.044 Uiso 1 1 d DGR . . . .
H3B H 0.6527(5) 0.8024(2) 0.2080(4) 0.044 Uiso 1 1 d DGR . . . .
C18 C 0.2617(5) 0.8913(4) 0.2643(3) 0.0496(13) Uani 1 1 d . . . . .
H18A H 0.231275 0.948635 0.257525 0.060 Uiso 1 1 calc R . . . .
H18B H 0.340102 0.916266 0.291111 0.060 Uiso 1 1 calc R . . . .
C29A C 0.3120(16) 0.1593(10) 0.1511(10) 0.039(5) Uani 0.299(9) 1 d D . P B 2
H29A H 0.392837 0.181787 0.171852 0.046 Uiso 0.299(9) 1 calc R . P B 2
H29B H 0.282151 0.216957 0.144493 0.046 Uiso 0.299(9) 1 calc R . P B 2
C10 C 0.0584(5) 0.1275(5) -0.0565(4) 0.0573(16) Uani 1 1 d . . . . .
H10A H 0.082800 0.083371 -0.025510 0.069 Uiso 0.701(9) 1 calc R . P B 1
H10B H -0.005359 0.088587 -0.100646 0.069 Uiso 0.701(9) 1 calc R . P B 1
H10C H 0.003(15) 0.105(14) -0.096(11) 0.069 Uiso 0.299(9) 1 d R . P B 2
H10D H 0.079(16) 0.071(14) -0.051(12) 0.069 Uiso 0.299(9) 1 d R . P B 2
C12 C 0.1581(4) 0.3392(3) -0.0915(3) 0.0391(11) Uani 1 1 d . . . . .
C22 C 0.3270(4) 0.6704(4) 0.5825(3) 0.0399(11) Uani 1 1 d . . . . .
C7 C -0.1071(4) 0.2705(4) 0.1391(3) 0.0437(12) Uani 1 1 d . . . . .
H7BC H -0.169893 0.305172 0.133705 0.052 Uiso 0.299(9) 1 calc R . P B 2
H7BD H -0.134808 0.215935 0.163412 0.052 Uiso 0.299(9) 1 calc R . P B 2
H7AA H -0.160684 0.245907 0.177642 0.052 Uiso 0.701(9) 1 calc R . P B 1
H7AB H -0.146874 0.306653 0.107844 0.052 Uiso 0.701(9) 1 calc R . P B 1
C37 C 0.5778(4) 0.7059(4) 0.3709(3) 0.0433(12) Uani 1 1 d . . . . .
H37A H 0.608476 0.758091 0.344536 0.052 Uiso 1 1 calc R . . . .
H37B H 0.639965 0.671609 0.378931 0.052 Uiso 1 1 calc R . . . .
C32 C 0.5085(4) 0.2702(3) 0.0779(3) 0.0378(11) Uani 1 1 d . . . . .
C14 C 0.1980(4) 0.4981(3) -0.0112(3) 0.0387(11) Uani 1 1 d . . . . .
C34 C 0.5585(4) 0.4314(3) 0.1477(3) 0.0362(10) Uani 1 1 d . . . . .
C9A C 0.0392(15) 0.1721(14) 0.0383(11) 0.045(5) Uani 0.299(9) 1 d . . P B 2
H9AA H 0.017817 0.120026 0.066787 0.054 Uiso 0.299(9) 1 calc R . P B 2
H9AB H 0.107691 0.218142 0.071571 0.054 Uiso 0.299(9) 1 calc R . P B 2
C27 C 0.2652(5) 0.2149(4) 0.3054(3) 0.0568(15) Uani 1 1 d . . . . .
H27A H 0.192924 0.170270 0.304503 0.068 Uiso 0.701(9) 1 calc R . P B 1
H27B H 0.312643 0.221061 0.359587 0.068 Uiso 0.701(9) 1 calc R . P B 1
H27C H 0.217497 0.195944 0.350211 0.068 Uiso 0.299(9) 1 calc R . P B 2
H27D H 0.344327 0.224913 0.329072 0.068 Uiso 0.299(9) 1 calc R . P B 2
C17 C 0.2630(4) 0.8151(3) 0.1719(3) 0.0430(12) Uani 1 1 d . . . . .
H17A H 0.185061 0.791158 0.144016 0.052 Uiso 1 1 calc R . . . .
H17B H 0.307703 0.847032 0.132964 0.052 Uiso 1 1 calc R . . . .
C8A C -0.052(2) 0.2257(17) 0.0375(13) 0.056(7) Uani 0.299(9) 1 d . . P B 2
H8AA H -0.113108 0.180705 -0.006301 0.067 Uiso 0.299(9) 1 calc R . P B 2
H8AB H -0.024413 0.282390 0.015924 0.067 Uiso 0.299(9) 1 calc R . P B 2
C13 C 0.1229(4) 0.4293(4) -0.0790(3) 0.0453(12) Uani 1 1 d . . . . .
H13 H 0.061357 0.441416 -0.109876 0.054 Uiso 1 1 calc R . . . .
C4 C -0.0636(4) 0.5806(3) 0.3335(3) 0.0398(11) Uani 1 1 d . . . . .
C2 C -0.0155(4) 0.7415(3) 0.4085(3) 0.0367(10) Uani 1 1 d . . . . .
C11 C 0.1185(4) 0.2329(4) -0.1506(3) 0.0448(12) Uani 1 1 d . . . . .
H11A H 0.152408 0.221177 -0.209357 0.054 Uiso 1 1 calc R . . . .
H11B H 0.035515 0.219556 -0.161626 0.054 Uiso 1 1 calc R . . . .
C3 C -0.0982(4) 0.6724(4) 0.3484(3) 0.0428(11) Uani 1 1 d . . . . .
H3 H -0.164026 0.684663 0.323020 0.051 Uiso 1 1 calc R . . . .
C35 C 0.6065(4) 0.5384(3) 0.1969(3) 0.0386(10) Uani 1 1 d . . . . .
H35A H 0.641835 0.544624 0.256235 0.046 Uiso 1 1 calc R . . . .
H35B H 0.665470 0.562987 0.162065 0.046 Uiso 1 1 calc R . . . .
C20 C 0.1894(4) 0.9281(3) 0.4204(3) 0.0425(11) Uani 1 1 d . . . . .
H20A H 0.267849 0.957218 0.445650 0.051 Uiso 1 1 calc R . . . .
H20B H 0.153651 0.982371 0.412778 0.051 Uiso 1 1 calc R . . . .
C16 C 0.3131(4) 0.7272(3) 0.1774(3) 0.0428(12) Uani 1 1 d . . . . .
H16A H 0.390984 0.753330 0.204943 0.051 Uiso 1 1 calc R . . . .
H16B H 0.269912 0.699653 0.219777 0.051 Uiso 1 1 calc R . . . .
C6 C -0.0085(4) 0.3427(5) 0.1986(3) 0.0613(17) Uani 1 1 d . . . . .
H6A H 0.047111 0.303376 0.209092 0.074 Uiso 1 1 calc R . . . .
H6B H 0.028089 0.385281 0.164490 0.074 Uiso 1 1 calc R . . . .
C23 C 0.3481(5) 0.5768(4) 0.5796(3) 0.0498(14) Uani 1 1 d . . . . .
H23 H 0.399302 0.562648 0.618364 0.060 Uiso 1 1 calc R . . . .
C15 C 0.2068(4) 0.6056(4) 0.0432(3) 0.0473(13) Uani 1 1 d . . . . .
H15A H 0.197668 0.644768 0.002632 0.057 Uiso 1 1 calc R . . . .
H15B H 0.145846 0.613422 0.085128 0.057 Uiso 1 1 calc R . . . .
C24 C 0.2777(4) 0.5085(3) 0.5075(3) 0.0395(11) Uani 1 1 d . . . . .
C1 C 0.0051(4) 0.8519(3) 0.4574(3) 0.0422(11) Uani 1 1 d . . . . .
H1A H -0.019079 0.887186 0.417536 0.051 Uiso 1 1 calc R . . . .
H1B H -0.039271 0.866533 0.511263 0.051 Uiso 1 1 calc R . . . .
C19 C 0.1915(4) 0.8499(3) 0.3286(3) 0.0428(11) Uani 1 1 d . . . . .
H19A H 0.113384 0.823936 0.301533 0.051 Uiso 1 1 calc R . . . .
H19B H 0.222828 0.793550 0.336582 0.051 Uiso 1 1 calc R . . . .
C25 C 0.2502(6) 0.3975(4) 0.4679(3) 0.076(2) Uani 1 1 d . . . . .
H25A H 0.320947 0.370475 0.456836 0.091 Uiso 1 1 calc R . . . .
H25B H 0.209594 0.369809 0.511332 0.091 Uiso 1 1 calc R . . . .
C30 C 0.2988(5) 0.0703(4) 0.0533(3) 0.0520(14) Uani 1 1 d D . . . .
H30C H 0.328996 0.011728 0.057270 0.062 Uiso 0.299(9) 1 calc R . P B 2
H30D H 0.219325 0.049066 0.028612 0.062 Uiso 0.299(9) 1 calc R . P B 2
H30A H 0.346401 0.030769 0.074080 0.062 Uiso 0.701(9) 1 calc R . P B 1
H30B H 0.237337 0.022202 0.011995 0.062 Uiso 0.701(9) 1 calc R . P B 1
C21 C 0.3662(4) 0.7749(3) 0.6409(3) 0.0438(12) Uani 1 1 d . . . . .
H21A H 0.449082 0.787428 0.652423 0.053 Uiso 1 1 calc R . . . .
H21B H 0.331906 0.786157 0.699534 0.053 Uiso 1 1 calc R . . . .
C31 C 0.4883(4) 0.1589(4) 0.0359(3) 0.0447(12) Uani 1 1 d . . . . .
H31A H 0.539140 0.139777 -0.013292 0.054 Uiso 1 1 calc R . . . .
H31B H 0.504556 0.127839 0.081533 0.054 Uiso 1 1 calc R . . . .
C38 C 0.5352(5) 0.7558(4) 0.4637(3) 0.0522(14) Uani 1 1 d . . . . .
H38A H 0.495731 0.703062 0.486152 0.063 Uiso 1 1 calc R . . . .
H38B H 0.601035 0.792478 0.506473 0.063 Uiso 1 1 calc R . . . .
C39 C 0.4571(4) 0.8265(4) 0.4629(3) 0.0484(13) Uani 1 1 d . . . . .
H39A H 0.386014 0.787200 0.428462 0.058 Uiso 1 1 calc R . . . .
H39B H 0.491424 0.870989 0.429784 0.058 Uiso 1 1 calc R . . . .
C26 C 0.2438(6) 0.3172(5) 0.3077(3) 0.069(2) Uani 1 1 d . . . . .
H26A H 0.317269 0.360936 0.310310 0.083 Uiso 1 1 calc R . . . .
H26B H 0.201506 0.309843 0.250710 0.083 Uiso 1 1 calc R . . . .
C9B C 0.0197(7) 0.2203(6) 0.0149(4) 0.0342(16) Uani 0.701(9) 1 d . . P B 1
H9BA H 0.084875 0.262220 0.056029 0.041 Uiso 0.701(9) 1 calc R . P B 1
H9BB H -0.010506 0.261561 -0.016566 0.041 Uiso 0.701(9) 1 calc R . P B 1
C8B C -0.0724(6) 0.1818(6) 0.0693(5) 0.0387(18) Uani 0.701(9) 1 d . . P B 1
H8BA H -0.138396 0.141425 0.028297 0.046 Uiso 0.701(9) 1 calc R . P B 1
H8BB H -0.042819 0.139129 0.099376 0.046 Uiso 0.701(9) 1 calc R . P B 1
C29B C 0.2450(6) 0.1303(6) 0.1353(4) 0.0422(19) Uani 0.701(9) 1 d D . P B 1
H29C H 0.218771 0.186453 0.122449 0.051 Uiso 0.701(9) 1 calc R . P B 1
H29D H 0.178725 0.087240 0.147909 0.051 Uiso 0.701(9) 1 calc R . P B 1
C28B C 0.3279(6) 0.1703(6) 0.2167(5) 0.0409(19) Uani 0.701(9) 1 d D . P B 1
H28A H 0.386865 0.223065 0.208829 0.049 Uiso 0.701(9) 1 calc R . P B 1
H28B H 0.364956 0.116017 0.222865 0.049 Uiso 0.701(9) 1 calc R . P B 1
N13 N 0.3688(3) 0.1225(3) -0.0007(2) 0.0369(9) Uani 1 1 d . . . . .
H13A H 0.371050 0.071135 -0.060854 0.044 Uiso 1 1 calc R . . . .
O2 O 1.0058(4) -0.0053(3) 0.2858(3) 0.0893(15) Uani 1 1 d D . . . .
H2A H 0.9855(5) 0.0426(9) 0.2803(3) 0.107 Uiso 1 1 d DGR . . . .
H2B H 0.9595(9) -0.0191(4) 0.3190(6) 0.107 Uiso 1 1 d DGR . . . .
Cl5 Cl 0.247(5) 0.504(2) 0.243(3) 0.051(7) Uani 0.27(7) 1 d . . P A 1
C36 C 0.4854(4) 0.6306(3) 0.3055(3) 0.0372(10) Uani 1 1 d . . . . .
H36A H 0.468171 0.570524 0.324266 0.045 Uiso 1 1 calc R . . . .
H36B H 0.416161 0.659975 0.309382 0.045 Uiso 1 1 calc R . . . .
C40 C 0.4282(4) 0.8910(4) 0.5537(3) 0.0435(11) Uani 1 1 d . . . . .
H40A H 0.496387 0.910494 0.595721 0.052 Uiso 1 1 calc R . . . .
H40B H 0.409396 0.952814 0.546911 0.052 Uiso 1 1 calc R . . . .
C28A C 0.2488(18) 0.1227(15) 0.2204(11) 0.056(6) Uani 0.299(9) 1 d D . P B 2
H28C H 0.280715 0.067922 0.231178 0.067 Uiso 0.299(9) 1 calc R . P B 2
H28D H 0.167863 0.098717 0.200543 0.067 Uiso 0.299(9) 1 calc R . P B 2
C33 C 0.5918(4) 0.3406(3) 0.1366(3) 0.0424(11) Uani 1 1 d . . . . .
H33 H 0.657167 0.329202 0.163347 0.051 Uiso 1 1 calc R . . . .
C5 C -0.1095(4) 0.4756(4) 0.2773(4) 0.0602(16) Uani 1 1 d . . . . .
H5A H -0.184475 0.454191 0.296809 0.072 Uiso 1 1 calc R . . . .
H5B H -0.118923 0.471481 0.213419 0.072 Uiso 1 1 calc R . . . .
O1 O 0.7846(4) 0.0406(3) 0.1707(2) 0.0771(13) Uani 1 1 d D . . . .
H1C H 0.7337(6) 0.0734(4) 0.1653(2) 0.093 Uiso 1 1 d DGR . . . .
H1D H 0.8225(5) 0.0903(5) 0.2084(4) 0.093 Uiso 1 1 d DGR . . . .


_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
Cu4 Cl1 2.624(7) . ?
Cu4 N16 2.099(3) . ?
Cu4 N7 1.936(3) . ?
Cu4 N15 1.931(3) . ?
Cu4 N8 2.100(3) . ?
Cu4 Cl5 2.619(17) . ?
Cu2 Cl1 2.677(8) . ?
Cu2 N4 2.094(3) . ?
Cu2 N11 1.934(3) . ?
Cu2 N3 1.933(3) . ?
Cu2 N12 2.096(3) . ?
Cu2 Cl5 2.610(16) . ?
Cu3 N14 1.940(4) . ?
Cu3 N6 1.941(3) . ?
Cu3 N5 2.086(4) . ?
Cu3 N13 2.089(3) . ?
Cu1 Cl2 2.6496(13) . ?
Cu1 N10 1.931(3) . ?
Cu1 N2 1.941(4) . ?
Cu1 N9 2.091(4) . ?
Cu1 N1 2.079(3) . ?
N16 H16 1.0000 . ?
N16 C35 1.494(5) . ?
N16 C36 1.489(5) . ?
N14 N15 1.351(5) . ?
N14 C32 1.334(5) . ?
N4 H4 1.0000 . ?
N4 C6 1.461(5) . ?
N4 C5 1.483(5) . ?
N10 N11 1.348(5) . ?
N10 C22 1.333(5) . ?
N6 N7 1.357(5) . ?
N6 C12 1.323(5) . ?
N5 H5 1.0000 . ?
N5 C10 1.491(7) . ?
N5 C11 1.508(6) . ?
N7 C14 1.341(5) . ?
N15 C34 1.338(5) . ?
N2 N3 1.341(5) . ?
N2 C2 1.340(5) . ?
N11 C24 1.332(5) . ?
N3 C4 1.329(5) . ?
N8 H8 1.0000 . ?
N8 C16 1.462(5) . ?
N8 C15 1.486(6) . ?
N9 H9 1.0000 . ?
N9 C21 1.503(6) . ?
N9 C40 1.491(6) . ?
N12 H12 1.0000 . ?
N12 C25 1.457(6) . ?
N12 C26 1.471(6) . ?
N1 H1 1.0000 . ?
N1 C20 1.480(6) . ?
N1 C1 1.491(6) . ?
O3 H3A 0.783(7) . ?
O3 H3B 0.825(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.516(6) . ?
C18 C19 1.525(6) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30 1.640(14) . ?
C29A C28A 1.515(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.85(17) . ?
C10 H10D 0.91(17) . ?
C10 C9A 1.459(16) . ?
C10 C9B 1.588(9) . ?
C12 C13 1.385(6) . ?
C12 C11 1.505(6) . ?
C22 C23 1.397(6) . ?
C22 C21 1.482(6) . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 C8A 1.71(2) . ?
C7 C6 1.519(6) . ?
C7 C8B 1.516(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.541(6) . ?
C37 C36 1.526(6) . ?
C32 C31 1.500(6) . ?
C32 C33 1.389(6) . ?
C14 C13 1.392(6) . ?
C14 C15 1.494(6) . ?
C34 C35 1.494(6) . ?
C34 C33 1.388(6) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C8A 1.44(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C26 1.525(7) . ?
C27 C28B 1.594(9) . ?
C27 C28A 1.54(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.512(6) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C13 H13 0.9500 . ?
C4 C3 1.400(6) . ?
C4 C5 1.491(6) . ?
C2 C3 1.385(6) . ?
C2 C1 1.503(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C3 H3 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.522(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C24 1.399(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C24 C25 1.492(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29B 1.522(8) . ?
C30 N13 1.487(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N13 1.488(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.499(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.513(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C8B 1.546(11) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C28B 1.506(9) . ?
C28B H28A 0.9900 . ?
C28B H28B 0.9900 . ?
N13 H13A 1.0000 . ?
O2 H2A 0.797(14) . ?
O2 H2B 0.812(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C33 H33 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O1 H1C 0.853(7) . ?
O1 H1D 0.828(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N16 Cu4 Cl1 99.6(3) . . ?
N16 Cu4 N8 100.79(13) . . ?
N16 Cu4 Cl5 92.4(12) . . ?
N7 Cu4 Cl1 90.8(3) . . ?
N7 Cu4 N16 169.46(15) . . ?
N7 Cu4 N8 80.75(14) . . ?
N7 Cu4 Cl5 97.8(11) . . ?
N15 Cu4 Cl1 109.6(3) . . ?
N15 Cu4 N16 81.58(14) . . ?
N15 Cu4 N7 93.56(14) . . ?
N15 Cu4 N8 160.71(15) . . ?
N15 Cu4 Cl5 102.1(15) . . ?
N8 Cu4 Cl1 89.0(3) . . ?
N8 Cu4 Cl5 96.9(15) . . ?
N4 Cu2 Cl1 91.5(3) . . ?
N4 Cu2 N12 99.96(13) . . ?
N4 Cu2 Cl5 98.6(12) . . ?
N11 Cu2 Cl1 104.1(3) . . ?
N11 Cu2 N4 164.01(15) . . ?
N11 Cu2 N12 80.97(14) . . ?
N11 Cu2 Cl5 97.3(12) . . ?
N3 Cu2 Cl1 93.9(2) . . ?
N3 Cu2 N4 80.63(14) . . ?
N3 Cu2 N11 94.53(14) . . ?
N3 Cu2 N12 165.60(14) . . ?
N3 Cu2 Cl5 101.4(15) . . ?
N12 Cu2 Cl1 100.5(2) . . ?
N12 Cu2 Cl5 92.8(15) . . ?
N14 Cu3 N6 94.02(14) . . ?
N14 Cu3 N5 171.61(15) . . ?
N14 Cu3 N13 80.70(14) . . ?
N6 Cu3 N5 81.22(15) . . ?
N6 Cu3 N13 173.43(14) . . ?
N5 Cu3 N13 103.52(15) . . ?
N10 Cu1 Cl2 98.57(12) . . ?
N10 Cu1 N2 94.51(15) . . ?
N10 Cu1 N9 80.93(15) . . ?
N10 Cu1 N1 170.63(14) . . ?
N2 Cu1 Cl2 94.03(12) . . ?
N2 Cu1 N9 173.99(15) . . ?
N2 Cu1 N1 81.23(14) . . ?
N9 Cu1 Cl2 90.53(10) . . ?
N1 Cu1 Cl2 90.09(11) . . ?
N1 Cu1 N9 102.70(15) . . ?
Cu4 Cl1 Cu2 161.2(6) . . ?
Cu4 N16 H16 107.3 . . ?
C35 N16 Cu4 109.4(2) . . ?
C35 N16 H16 107.3 . . ?
C36 N16 Cu4 114.0(3) . . ?
C36 N16 H16 107.3 . . ?
C36 N16 C35 111.3(3) . . ?
N15 N14 Cu3 132.5(3) . . ?
C32 N14 Cu3 118.7(3) . . ?
C32 N14 N15 108.7(3) . . ?
Cu2 N4 H4 106.4 . . ?
C6 N4 Cu2 113.0(3) . . ?
C6 N4 H4 106.4 . . ?
C6 N4 C5 112.1(4) . . ?
C5 N4 Cu2 112.0(3) . . ?
C5 N4 H4 106.4 . . ?
N11 N10 Cu1 132.1(3) . . ?
C22 N10 Cu1 118.0(3) . . ?
C22 N10 N11 109.5(4) . . ?
N7 N6 Cu3 131.6(2) . . ?
C12 N6 Cu3 119.0(3) . . ?
C12 N6 N7 108.7(3) . . ?
Cu3 N5 H5 106.9 . . ?
C10 N5 Cu3 117.2(3) . . ?
C10 N5 H5 106.9 . . ?
C10 N5 C11 110.8(4) . . ?
C11 N5 Cu3 107.6(3) . . ?
C11 N5 H5 106.9 . . ?
N6 N7 Cu4 132.6(3) . . ?
C14 N7 Cu4 118.8(3) . . ?
C14 N7 N6 108.0(3) . . ?
N14 N15 Cu4 131.4(3) . . ?
C34 N15 Cu4 119.3(3) . . ?
C34 N15 N14 108.4(3) . . ?
N3 N2 Cu1 133.1(3) . . ?
C2 N2 Cu1 117.5(3) . . ?
C2 N2 N3 109.4(4) . . ?
N10 N11 Cu2 132.0(3) . . ?
C24 N11 Cu2 119.2(3) . . ?
C24 N11 N10 108.8(3) . . ?
N2 N3 Cu2 130.9(3) . . ?
C4 N3 Cu2 120.2(3) . . ?
C4 N3 N2 108.5(3) . . ?
Cu4 N8 H8 107.1 . . ?
C16 N8 Cu4 114.5(2) . . ?
C16 N8 H8 107.1 . . ?
C16 N8 C15 112.0(4) . . ?
C15 N8 Cu4 108.6(3) . . ?
C15 N8 H8 107.1 . . ?
Cu1 N9 H9 106.3 . . ?
C21 N9 Cu1 107.2(3) . . ?
C21 N9 H9 106.3 . . ?
C40 N9 Cu1 116.2(3) . . ?
C40 N9 H9 106.3 . . ?
C40 N9 C21 113.8(4) . . ?
Cu2 N12 H12 106.9 . . ?
C25 N12 Cu2 110.9(3) . . ?
C25 N12 H12 106.9 . . ?
C25 N12 C26 110.3(4) . . ?
C26 N12 Cu2 114.5(3) . . ?
C26 N12 H12 106.9 . . ?
Cu1 N1 H1 106.9 . . ?
C20 N1 Cu1 115.9(3) . . ?
C20 N1 H1 106.9 . . ?
C20 N1 C1 112.6(3) . . ?
C1 N1 Cu1 107.2(3) . . ?
C1 N1 H1 106.9 . . ?
H3A O3 H3B 93.6 . . ?
H18A C18 H18B 107.7 . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C17 C18 C19 113.3(4) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H29A C29A H29B 108.1 . . ?
C30 C29A H29A 109.5 . . ?
C30 C29A H29B 109.5 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C28A C29A C30 110.6(12) . . ?
N5 C10 H10A 109.9 . . ?
N5 C10 H10B 109.9 . . ?
N5 C10 H10C 105(10) . . ?
N5 C10 H10D 102(10) . . ?
N5 C10 C9B 108.9(5) . . ?
H10A C10 H10B 108.3 . . ?
H10C C10 H10D 104(10) . . ?
C9A C10 N5 125.3(8) . . ?
C9A C10 H10C 120(10) . . ?
C9A C10 H10D 96(10) . . ?
C9B C10 H10A 109.9 . . ?
C9B C10 H10B 109.9 . . ?
N6 C12 C13 109.7(4) . . ?
N6 C12 C11 114.7(4) . . ?
C13 C12 C11 135.6(4) . . ?
N10 C22 C23 108.1(4) . . ?
N10 C22 C21 115.9(4) . . ?
C23 C22 C21 136.0(4) . . ?
H7BC C7 H7BD 109.0 . . ?
H7AA C7 H7AB 107.7 . . ?
C8A C7 H7BC 111.0 . . ?
C8A C7 H7BD 111.0 . . ?
C6 C7 H7BC 111.0 . . ?
C6 C7 H7BD 111.0 . . ?
C6 C7 H7AA 108.9 . . ?
C6 C7 H7AB 108.9 . . ?
C6 C7 C8A 103.8(8) . . ?
C8B C7 H7AA 108.9 . . ?
C8B C7 H7AB 108.9 . . ?
C8B C7 C6 113.5(5) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C36 C37 C38 112.6(4) . . ?
N14 C32 C31 116.0(4) . . ?
N14 C32 C33 109.0(4) . . ?
C33 C32 C31 135.0(4) . . ?
N7 C14 C13 109.1(4) . . ?
N7 C14 C15 115.3(4) . . ?
C13 C14 C15 135.4(4) . . ?
N15 C34 C35 115.2(4) . . ?
N15 C34 C33 109.1(4) . . ?
C33 C34 C35 135.7(4) . . ?
C10 C9A H9AA 110.8 . . ?
C10 C9A H9AB 110.8 . . ?
H9AA C9A H9AB 108.9 . . ?
C8A C9A C10 104.7(17) . . ?
C8A C9A H9AA 110.8 . . ?
C8A C9A H9AB 110.8 . . ?
H27A C27 H27B 108.5 . . ?
H27C C27 H27D 106.4 . . ?
C26 C27 H27A 110.1 . . ?
C26 C27 H27B 110.1 . . ?
C26 C27 H27C 106.3 . . ?
C26 C27 H27D 106.3 . . ?
C26 C27 C28B 107.8(5) . . ?
C26 C27 C28A 124.3(7) . . ?
C28B C27 H27A 110.1 . . ?
C28B C27 H27B 110.1 . . ?
C28A C27 H27C 106.3 . . ?
C28A C27 H27D 106.3 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C16 C17 C18 111.5(4) . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C7 C8A H8AA 108.5 . . ?
C7 C8A H8AB 108.5 . . ?
C9A C8A C7 115.1(15) . . ?
C9A C8A H8AA 108.5 . . ?
C9A C8A H8AB 108.5 . . ?
H8AA C8A H8AB 107.5 . . ?
C12 C13 C14 104.5(4) . . ?
C12 C13 H13 127.7 . . ?
C14 C13 H13 127.7 . . ?
N3 C4 C3 108.9(4) . . ?
N3 C4 C5 116.3(4) . . ?
C3 C4 C5 134.8(4) . . ?
N2 C2 C3 108.3(4) . . ?
N2 C2 C1 115.1(4) . . ?
C3 C2 C1 136.6(4) . . ?
N5 C11 H11A 110.0 . . ?
N5 C11 H11B 110.0 . . ?
C12 C11 N5 108.7(3) . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
C4 C3 H3 127.6 . . ?
C2 C3 C4 104.9(4) . . ?
C2 C3 H3 127.6 . . ?
N16 C35 C34 110.3(3) . . ?
N16 C35 H35A 109.6 . . ?
N16 C35 H35B 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
N1 C20 H20A 109.0 . . ?
N1 C20 H20B 109.0 . . ?
N1 C20 C19 113.0(4) . . ?
H20A C20 H20B 107.8 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
N8 C16 C17 119.5(4) . . ?
N8 C16 H16A 107.4 . . ?
N8 C16 H16B 107.4 . . ?
C17 C16 H16A 107.4 . . ?
C17 C16 H16B 107.4 . . ?
H16A C16 H16B 107.0 . . ?
N4 C6 C7 117.6(4) . . ?
N4 C6 H6A 107.9 . . ?
N4 C6 H6B 107.9 . . ?
C7 C6 H6A 107.9 . . ?
C7 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
C22 C23 H23 127.4 . . ?
C22 C23 C24 105.2(4) . . ?
C24 C23 H23 127.4 . . ?
N8 C15 C14 110.4(4) . . ?
N8 C15 H15A 109.6 . . ?
N8 C15 H15B 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N11 C24 C23 108.4(4) . . ?
N11 C24 C25 115.9(4) . . ?
C23 C24 C25 135.6(4) . . ?
N1 C1 C2 109.1(4) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 C18 112.6(4) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
N12 C25 C24 111.2(4) . . ?
N12 C25 H25A 109.4 . . ?
N12 C25 H25B 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C29A C30 H30C 111.7 . . ?
C29A C30 H30D 111.7 . . ?
H30C C30 H30D 109.5 . . ?
H30A C30 H30B 106.9 . . ?
C29B C30 H30A 107.4 . . ?
C29B C30 H30B 107.4 . . ?
N13 C30 C29A 100.4(6) . . ?
N13 C30 H30C 111.7 . . ?
N13 C30 H30D 111.7 . . ?
N13 C30 H30A 107.4 . . ?
N13 C30 H30B 107.4 . . ?
N13 C30 C29B 119.9(5) . . ?
N9 C21 H21A 109.7 . . ?
N9 C21 H21B 109.7 . . ?
C22 C21 N9 110.0(3) . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
N13 C31 C32 109.5(4) . . ?
N13 C31 H31A 109.8 . . ?
N13 C31 H31B 109.8 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 C37 114.0(4) . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C38 C39 H39A 108.1 . . ?
C38 C39 H39B 108.1 . . ?
C38 C39 C40 116.6(4) . . ?
H39A C39 H39B 107.3 . . ?
C40 C39 H39A 108.1 . . ?
C40 C39 H39B 108.1 . . ?
N12 C26 C27 114.7(4) . . ?
N12 C26 H26A 108.6 . . ?
N12 C26 H26B 108.6 . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C10 C9B H9BA 109.9 . . ?
C10 C9B H9BB 109.9 . . ?
H9BA C9B H9BB 108.3 . . ?
C8B C9B C10 108.9(6) . . ?
C8B C9B H9BA 109.9 . . ?
C8B C9B H9BB 109.9 . . ?
C7 C8B C9B 108.9(6) . . ?
C7 C8B H8BA 109.9 . . ?
C7 C8B H8BB 109.9 . . ?
C9B C8B H8BA 109.9 . . ?
C9B C8B H8BB 109.9 . . ?
H8BA C8B H8BB 108.3 . . ?
C30 C29B H29C 109.5 . . ?
C30 C29B H29D 109.5 . . ?
H29C C29B H29D 108.1 . . ?
C28B C29B C30 110.9(6) . . ?
C28B C29B H29C 109.5 . . ?
C28B C29B H29D 109.5 . . ?
C27 C28B H28A 109.6 . . ?
C27 C28B H28B 109.6 . . ?
C29B C28B C27 110.4(5) . . ?
C29B C28B H28A 109.6 . . ?
C29B C28B H28B 109.6 . . ?
H28A C28B H28B 108.1 . . ?
Cu3 N13 H13A 105.8 . . ?
C30 N13 Cu3 115.4(3) . . ?
C30 N13 C31 113.5(3) . . ?
C30 N13 H13A 105.8 . . ?
C31 N13 Cu3 109.7(3) . . ?
C31 N13 H13A 105.8 . . ?
H2A O2 H2B 99.6 . . ?
Cu2 Cl5 Cu4 179(3) . . ?
N16 C36 C37 113.5(4) . . ?
N16 C36 H36A 108.9 . . ?
N16 C36 H36B 108.9 . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
N9 C40 C39 116.3(4) . . ?
N9 C40 H40A 108.2 . . ?
N9 C40 H40B 108.2 . . ?
C39 C40 H40A 108.2 . . ?
C39 C40 H40B 108.2 . . ?
H40A C40 H40B 107.4 . . ?
C29A C28A C27 104.0(14) . . ?
C29A C28A H28C 111.0 . . ?
C29A C28A H28D 111.0 . . ?
C27 C28A H28C 111.0 . . ?
C27 C28A H28D 111.0 . . ?
H28C C28A H28D 109.0 . . ?
C32 C33 H33 127.6 . . ?
C34 C33 C32 104.8(4) . . ?
C34 C33 H33 127.6 . . ?
N4 C5 C4 110.6(4) . . ?
N4 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
H1C O1 H1D 91.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N16 H16 O3 1.00 2.13 3.127(4) 175.5 . yes
N4 H4 Cl2 1.00 2.46 3.293(4) 140.2 2_566 yes
N5 H5 O1 1.00 2.17 3.021(5) 141.4 2_655 yes
N1 H1 Cl4 1.00 2.31 3.230(4) 152.4 1_565 yes
O3 H3A Cl3 0.78 2.38 3.076(3) 149.2 1_565 yes
O3 H3B Cl4 0.82 2.49 3.173(3) 141.2 2_666 yes
C6 H6B Cl1 0.99 2.66 3.284(10) 121.5 . yes
N13 H13A Cl3 1.00 2.40 3.303(4) 150.2 2_655 yes
N13 H13A O1 1.00 2.50 3.238(5) 130.8 2_655 yes
O2 H2A Cl2 0.80 2.43 3.154(5) 150.6 2_666 yes
O2 H2B Cl4 0.81 2.43 3.161(5) 150.0 2_656 yes
O1 H1D Cl2 0.83 2.47 3.278(4) 163.8 2_666 yes

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
Cu4 N16 C35 C34 -20.8(4) . . . . ?
Cu4 N16 C36 C37 -166.5(3) . . . . ?
Cu4 N7 C14 C13 -173.0(3) . . . . ?
Cu4 N7 C14 C15 2.1(6) . . . . ?
Cu4 N15 C34 C35 -11.4(5) . . . . ?
Cu4 N15 C34 C33 170.0(3) . . . . ?
Cu4 N8 C16 C17 -175.8(4) . . . . ?
Cu4 N8 C15 C14 -25.5(5) . . . . ?
Cu2 N4 C6 C7 170.7(4) . . . . ?
Cu2 N4 C5 C4 -2.7(5) . . . . ?
Cu2 N11 C24 C23 -179.9(3) . . . . ?
Cu2 N11 C24 C25 -2.8(6) . . . . ?
Cu2 N3 C4 C3 -174.1(3) . . . . ?
Cu2 N3 C4 C5 5.4(6) . . . . ?
Cu2 N12 C25 C24 -14.5(6) . . . . ?
Cu2 N12 C26 C27 -164.1(4) . . . . ?
Cu3 N14 N15 Cu4 14.3(6) . . . . ?
Cu3 N14 N15 C34 -176.9(3) . . . . ?
Cu3 N14 C32 C31 -2.6(6) . . . . ?
Cu3 N14 C32 C33 178.2(3) . . . . ?
Cu3 N6 N7 Cu4 1.5(6) . . . . ?
Cu3 N6 N7 C14 -169.5(3) . . . . ?
Cu3 N6 C12 C13 171.6(3) . . . . ?
Cu3 N6 C12 C11 -8.1(5) . . . . ?
Cu3 N5 C10 C9A 29.2(13) . . . . ?
Cu3 N5 C10 C9B 65.1(5) . . . . ?
Cu3 N5 C11 C12 -31.3(4) . . . . ?
Cu1 N10 N11 Cu2 8.3(7) . . . . ?
Cu1 N10 N11 C24 -170.9(3) . . . . ?
Cu1 N10 C22 C23 172.4(3) . . . . ?
Cu1 N10 C22 C21 -5.6(6) . . . . ?
Cu1 N2 N3 Cu2 -9.0(6) . . . . ?
Cu1 N2 N3 C4 177.9(3) . . . . ?
Cu1 N2 C2 C3 -178.5(3) . . . . ?
Cu1 N2 C2 C1 0.1(5) . . . . ?
Cu1 N9 C21 C22 28.0(5) . . . . ?
Cu1 N9 C40 C39 -46.1(5) . . . . ?
Cu1 N1 C20 C19 58.7(5) . . . . ?
Cu1 N1 C1 C2 -32.5(4) . . . . ?
N14 N15 C34 C35 178.2(4) . . . . ?
N14 N15 C34 C33 -0.5(5) . . . . ?
N14 C32 C31 N13 -14.9(6) . . . . ?
N14 C32 C33 C34 -1.4(5) . . . . ?
N10 N11 C24 C23 -0.5(6) . . . . ?
N10 N11 C24 C25 176.6(5) . . . . ?
N10 C22 C23 C24 0.2(6) . . . . ?
N10 C22 C21 N9 -16.4(6) . . . . ?
N6 N7 C14 C13 -0.6(5) . . . . ?
N6 N7 C14 C15 174.5(4) . . . . ?
N6 C12 C13 C14 -0.8(6) . . . . ?
N6 C12 C11 N5 26.9(6) . . . . ?
N5 C10 C9A C8A 103.7(16) . . . . ?
N5 C10 C9B C8B -175.5(6) . . . . ?
N7 N6 C12 C13 0.5(5) . . . . ?
N7 N6 C12 C11 -179.2(4) . . . . ?
N7 C14 C13 C12 0.9(6) . . . . ?
N7 C14 C15 N8 16.6(6) . . . . ?
N15 N14 C32 C31 -179.6(4) . . . . ?
N15 N14 C32 C33 1.1(5) . . . . ?
N15 C34 C35 N16 21.4(5) . . . . ?
N15 C34 C33 C32 1.1(5) . . . . ?
N2 N3 C4 C3 -0.2(5) . . . . ?
N2 N3 C4 C5 179.3(4) . . . . ?
N2 C2 C3 C4 0.5(5) . . . . ?
N2 C2 C1 N1 22.7(5) . . . . ?
N11 N10 C22 C23 -0.5(6) . . . . ?
N11 N10 C22 C21 -178.5(4) . . . . ?
N11 C24 C25 N12 11.8(8) . . . . ?
N3 N2 C2 C3 -0.6(5) . . . . ?
N3 N2 C2 C1 178.0(4) . . . . ?
N3 C4 C3 C2 -0.2(5) . . . . ?
N3 C4 C5 N4 -1.3(7) . . . . ?
N1 C20 C19 C18 -176.4(4) . . . . ?
C18 C17 C16 N8 177.9(5) . . . . ?
C29A C30 N13 Cu3 -68.3(8) . . . . ?
C29A C30 N13 C31 59.5(8) . . . . ?
C10 N5 C11 C12 98.0(5) . . . . ?
C10 C9A C8A C7 170.6(13) . . . . ?
C10 C9B C8B C7 178.5(5) . . . . ?
C12 N6 N7 Cu4 171.0(3) . . . . ?
C12 N6 N7 C14 0.1(5) . . . . ?
C22 N10 N11 Cu2 179.9(3) . . . . ?
C22 N10 N11 C24 0.6(5) . . . . ?
C22 C23 C24 N11 0.2(6) . . . . ?
C22 C23 C24 C25 -176.0(7) . . . . ?
C37 C38 C39 C40 -169.8(4) . . . . ?
C32 N14 N15 Cu4 -169.3(3) . . . . ?
C32 N14 N15 C34 -0.4(5) . . . . ?
C32 C31 N13 Cu3 23.7(4) . . . . ?
C32 C31 N13 C30 -107.1(4) . . . . ?
C17 C18 C19 C20 -178.9(4) . . . . ?
C8A C7 C6 N4 169.0(9) . . . . ?
C13 C12 C11 N5 -152.7(6) . . . . ?
C13 C14 C15 N8 -169.9(5) . . . . ?
C2 N2 N3 Cu2 173.5(3) . . . . ?
C2 N2 N3 C4 0.5(5) . . . . ?
C11 N5 C10 C9A -94.8(12) . . . . ?
C11 N5 C10 C9B -58.9(5) . . . . ?
C11 C12 C13 C14 178.7(6) . . . . ?
C3 C4 C5 N4 177.9(5) . . . . ?
C3 C2 C1 N1 -159.1(5) . . . . ?
C35 N16 C36 C37 69.2(5) . . . . ?
C35 C34 C33 C32 -177.1(5) . . . . ?
C20 N1 C1 C2 96.1(4) . . . . ?
C16 N8 C15 C14 -152.9(4) . . . . ?
C6 N4 C5 C4 -130.9(5) . . . . ?
C6 C7 C8A C9A 62(2) . . . . ?
C6 C7 C8B C9B -53.3(8) . . . . ?
C23 C22 C21 N9 166.3(6) . . . . ?
C23 C24 C25 N12 -172.1(6) . . . . ?
C15 N8 C16 C17 -51.6(6) . . . . ?
C15 C14 C13 C12 -172.8(6) . . . . ?
C1 N1 C20 C19 -65.2(5) . . . . ?
C1 C2 C3 C4 -177.7(5) . . . . ?
C19 C18 C17 C16 -60.9(6) . . . . ?
C25 N12 C26 C27 70.0(6) . . . . ?
C30 C29A C28A C27 -177.6(10) . . . . ?
C30 C29B C28B C27 -169.3(5) . . . . ?
C21 N9 C40 C39 79.2(5) . . . . ?
C21 C22 C23 C24 177.6(6) . . . . ?
C31 C32 C33 C34 179.6(5) . . . . ?
C38 C37 C36 N16 165.9(4) . . . . ?
C38 C39 C40 N9 -84.8(6) . . . . ?
C26 N12 C25 C24 113.4(6) . . . . ?
C26 C27 C28B C29B -77.8(8) . . . . ?
C26 C27 C28A C29A 50.0(17) . . . . ?
C8B C7 C6 N4 -157.9(5) . . . . ?
C29B C30 N13 Cu3 -43.1(6) . . . . ?
C29B C30 N13 C31 84.8(6) . . . . ?
C28B C27 C26 N12 177.0(5) . . . . ?
N13 C30 C29B C28B -82.7(8) . . . . ?
C36 N16 C35 C34 106.1(4) . . . . ?
C36 C37 C38 C39 -70.1(6) . . . . ?
C40 N9 C21 C22 -101.9(5) . . . . ?
C28A C29A C30 N13 -178.6(12) . . . . ?
C28A C27 C26 N12 135.0(11) . . . . ?
C33 C32 C31 N13 164.1(5) . . . . ?
C33 C34 C35 N16 -160.4(5) . . . . ?
C5 N4 C6 C7 -61.7(6) . . . . ?
C5 C4 C3 C2 -179.5(6) . . . . ?

_olex2_submission_original_sample_id CuBOX_Cl
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT780_CuBOX_Cl            
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: We regard this as a false alert probably due to the
disorder found in the aliphatic chains. The connectivity table
output by SHELXL does not show any loose connection.
;
_vrf_PLAT910_CuBOX_Cl            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: This is probably a beam stopper artifact. We have not
 ommitted any low angle reflection.
;
