# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2311902'
loop_
_audit_author_name
_audit_author_address
'LAKHINATH SAIKIA'
;RAJIV GANDHI UNIVERSITY, RONO HILLS, DOIMUKH
India
;
_audit_update_record             
;
2023-12-04 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Polymeric Cu-complex'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ([Cu3(DMAP)8(CO3)2]I2)n.xH2O
_chemical_formula_sum            'C58 H88 Cu3 I2 N16 O10'
_chemical_formula_weight         1613.86

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2357(4)
_cell_length_b                   12.1215(5)
_cell_length_c                   14.9718(6)
_cell_angle_alpha                76.079(2)
_cell_angle_beta                 80.501(2)
_cell_angle_gamma                79.118(2)
_cell_volume                     1756.60(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8771
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      28.5

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             821
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.842
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63410
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.412
_diffrn_reflns_theta_max         28.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8771
_reflns_number_gt                6184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+1.9964P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8771
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.500000 0.000000 0.000000 0.02786(13) Uani 1 2 d S . P . .
Cu2 Cu 0.93816(4) 0.04605(3) 0.09932(3) 0.02789(10) Uani 1 1 d . . . . .
N7 N 0.92550(18) 0.21279(13) 0.02920(13) 0.0315(6) Uani 1 1 d G . . . .
C22 C 1.04354(14) 0.25752(16) -0.00614(15) 0.0357(7) Uani 1 1 d G . . . .
H22 H 1.125677 0.213536 0.007045 0.043 Uiso 1 1 calc R U . . .
C23 C 1.03883(16) 0.36797(16) -0.06119(15) 0.0353(7) Uani 1 1 d G . . . .
H23 H 1.117806 0.397900 -0.084834 0.042 Uiso 1 1 calc R U . . .
C24 C 0.9161(2) 0.43371(13) -0.08090(14) 0.0337(7) Uani 1 1 d G . . . .
C25 C 0.79802(16) 0.38898(16) -0.04556(16) 0.0386(8) Uani 1 1 d G . . . .
H25 H 0.715885 0.432963 -0.058752 0.046 Uiso 1 1 calc R U . . .
C26 C 0.80273(15) 0.27852(16) 0.00948(15) 0.0380(8) Uani 1 1 d G . . . .
H26 H 0.723753 0.248599 0.033127 0.046 Uiso 1 1 calc R U . . .
N8 N 0.9117(3) 0.5428(3) -0.1400(2) 0.0428(7) Uani 1 1 d . . . . .
C28 C 1.0341(4) 0.5909(3) -0.1763(3) 0.0493(10) Uani 1 1 d . . . . .
H28A H 1.077490 0.596579 -0.125746 0.074 Uiso 1 1 calc R U . . .
H28B H 1.012860 0.666133 -0.214579 0.074 Uiso 1 1 calc R U . . .
H28C H 1.092889 0.541971 -0.212519 0.074 Uiso 1 1 calc R U . . .
C27 C 0.7846(5) 0.6165(4) -0.1569(3) 0.0606(12) Uani 1 1 d . . . . .
H27A H 0.736649 0.582886 -0.190742 0.091 Uiso 1 1 calc R U . . .
H27B H 0.801113 0.690944 -0.192343 0.091 Uiso 1 1 calc R U . . .
H27C H 0.732205 0.624388 -0.098717 0.091 Uiso 1 1 calc R U . . .
N1 N 1.5088(2) -0.15936(14) 0.08369(13) 0.0340(6) Uani 1 1 d G . . . .
C5 C 1.4468(2) -0.17218(17) 0.17466(14) 0.0456(9) Uani 1 1 d G . . . .
H5 H 1.406315 -0.107637 0.197827 0.055 Uiso 1 1 calc R U . . .
C4 C 1.4453(3) -0.2815(2) 0.23100(12) 0.0523(10) Uani 1 1 d G . . . .
H4 H 1.403841 -0.290029 0.291862 0.063 Uiso 1 1 calc R U . . .
C3 C 1.5059(3) -0.37792(16) 0.19637(16) 0.0498(10) Uani 1 1 d G . . . .
C2 C 1.5679(3) -0.36511(15) 0.10540(17) 0.0517(10) Uani 1 1 d G . . . .
H2 H 1.608366 -0.429652 0.082229 0.062 Uiso 1 1 calc R U . . .
C1 C 1.5694(2) -0.25583(19) 0.04906(12) 0.0450(9) Uani 1 1 d G . . . .
H1 H 1.610841 -0.247260 -0.011807 0.054 Uiso 1 1 calc R U . . .
N5 N 0.92704(18) -0.11470(14) 0.18040(13) 0.0324(6) Uani 1 1 d G . . . .
C15 C 0.80412(15) -0.14618(17) 0.22275(15) 0.0407(8) Uani 1 1 d G . . . .
H15 H 0.725149 -0.096220 0.210411 0.049 Uiso 1 1 calc R U . . .
C16 C 0.79924(16) -0.25232(18) 0.28355(16) 0.0424(8) Uani 1 1 d G . . . .
H16 H 0.716995 -0.273374 0.311887 0.051 Uiso 1 1 calc R U . . .
C17 C 0.9173(2) -0.32698(15) 0.30200(14) 0.0365(7) Uani 1 1 d G . . . .
C18 C 1.04019(17) -0.29551(16) 0.25965(15) 0.0371(8) Uani 1 1 d G . . . .
H18 H 1.119162 -0.345467 0.271995 0.044 Uiso 1 1 calc R U . . .
C19 C 1.04508(15) -0.18937(17) 0.19885(14) 0.0362(7) Uani 1 1 d G . . . .
H19 H 1.127319 -0.168314 0.170519 0.043 Uiso 1 1 calc R U . . .
O1 O 0.87378(19) 0.00616(18) -0.00517(14) 0.0277(5) Uani 1 1 d . . . . .
O2 O 1.3238(2) -0.0504(2) -0.07534(15) 0.0331(5) Uani 1 1 d . . . . .
O5 O 0.5502(5) 0.0580(5) 0.3545(3) 0.1113(15) Uani 1 1 d G . . . .
H5A H 0.558647 0.086867 0.399227 0.167 Uiso 1 1 d G U . . .
H5B H 0.468520 0.051605 0.356198 0.167 Uiso 1 1 d G U . . .
O3 O 1.3096(2) 0.0316(2) 0.04488(15) 0.0308(5) Uani 1 1 d . . . . .
I1 I 1.44209(3) -0.21333(3) 0.47208(2) 0.07269(13) Uani 1 1 d . . . . .
N3 N 0.9847(3) 0.0876(2) 0.21143(18) 0.0324(6) Uani 1 1 d . . . . .
C9 C 1.1422(3) 0.1029(3) 0.3084(2) 0.0377(8) Uani 1 1 d . . . . .
H9 H 1.231534 0.098172 0.316222 0.045 Uiso 1 1 calc R U . . .
C8 C 1.1107(3) 0.0838(3) 0.2282(2) 0.0352(7) Uani 1 1 d . . . . .
H8 H 1.180660 0.067280 0.182888 0.042 Uiso 1 1 calc R U . . .
C10 C 1.0396(4) 0.1297(3) 0.3790(2) 0.0382(8) Uani 1 1 d . . . . .
C12 C 0.8860(3) 0.1131(3) 0.2788(2) 0.0372(8) Uani 1 1 d . . . . .
H12 H 0.797766 0.116292 0.269117 0.045 Uiso 1 1 calc R U . . .
C11 C 0.9079(4) 0.1345(3) 0.3607(2) 0.0386(8) Uani 1 1 d . . . . .
H11 H 0.835643 0.152208 0.404143 0.046 Uiso 1 1 calc R U . . .
N4 N 1.0673(3) 0.1490(3) 0.4589(2) 0.0527(9) Uani 1 1 d . . . . .
C14 C 0.9615(5) 0.1745(4) 0.5321(3) 0.0598(12) Uani 1 1 d . . . . .
H14A H 0.919012 0.252932 0.515163 0.090 Uiso 1 1 calc R U . . .
H14B H 0.999347 0.163314 0.588809 0.090 Uiso 1 1 calc R U . . .
H14C H 0.896355 0.124132 0.540778 0.090 Uiso 1 1 calc R U . . .
C13 C 1.2051(5) 0.1448(5) 0.4751(3) 0.0718(14) Uani 1 1 d . . . . .
H13A H 1.253333 0.068522 0.476320 0.108 Uiso 1 1 calc R U . . .
H13B H 1.204792 0.164687 0.533435 0.108 Uiso 1 1 calc R U . . .
H13C H 1.247653 0.198430 0.426179 0.108 Uiso 1 1 calc R U . . .
N6 N 0.9114(3) -0.4348(3) 0.3629(2) 0.0505(8) Uani 1 1 d . . . . .
C21 C 1.0326(5) -0.5161(4) 0.3808(3) 0.0592(11) Uani 1 1 d . . . . .
H21A H 1.009831 -0.584505 0.423684 0.089 Uiso 1 1 calc R U . . .
H21B H 1.077410 -0.535451 0.323714 0.089 Uiso 1 1 calc R U . . .
H21C H 1.090861 -0.482203 0.406758 0.089 Uiso 1 1 calc R U . . .
C20 C 0.7839(5) -0.4717(4) 0.4022(3) 0.0661(13) Uani 1 1 d . . . . .
H20A H 0.735733 -0.474519 0.353131 0.099 Uiso 1 1 calc R U . . .
H20B H 0.732552 -0.418218 0.437556 0.099 Uiso 1 1 calc R U . . .
H20C H 0.798824 -0.546714 0.441849 0.099 Uiso 1 1 calc R U . . .
N2 N 1.5048(4) -0.4877(3) 0.2539(3) 0.0747(12) Uani 1 1 d . . . . .
C7 C 1.4319(6) -0.5015(5) 0.3474(4) 0.0907(19) Uani 1 1 d . . . . .
H7A H 1.337896 -0.475964 0.343735 0.136 Uiso 1 1 calc R U . . .
H7B H 1.463908 -0.456584 0.381504 0.136 Uiso 1 1 calc R U . . .
H7C H 1.446008 -0.581158 0.378349 0.136 Uiso 1 1 calc R U . . .
C6 C 1.5714(6) -0.5906(4) 0.2227(5) 0.0888(18) Uani 1 1 d . . . . .
H6A H 1.569918 -0.655725 0.274010 0.133 Uiso 1 1 calc R U . . .
H6B H 1.662694 -0.582447 0.198158 0.133 Uiso 1 1 calc R U . . .
H6C H 1.525896 -0.602060 0.175282 0.133 Uiso 1 1 calc R U . . .
C29 C 1.2554(3) -0.0091(2) -0.0091(2) 0.0236(6) Uani 1 1 d . . . . .
O4 O 1.4672(4) 0.1683(4) 0.1799(3) 0.0952(13) Uani 1 1 d G . . . .
H4A H 1.530987 0.142698 0.142525 0.143 Uiso 1 1 d G U . . .
H4B H 1.485136 0.130615 0.233255 0.143 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.951(2) 2_855 ?
Cu1 O3 1.951(2) . ?
Cu1 N1 2.0289(15) . ?
Cu1 N1 2.0289(15) 2_855 ?
Cu2 O1 1.985(2) . ?
Cu2 N3 2.015(3) . ?
Cu2 N7 2.0320(14) . ?
Cu2 N5 2.0453(15) . ?
Cu2 O1 2.273(2) 2_755 ?
N7 C22 1.3900 . ?
N7 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C24 N8 1.401(3) . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
N8 C28 1.450(5) . ?
N8 C27 1.454(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N1 C5 1.3900 . ?
N1 C1 1.3900 . ?
C5 C4 1.3900 . ?
C5 H5 0.9300 . ?
C4 C3 1.3900 . ?
C4 H4 0.9300 . ?
C3 C2 1.3900 . ?
C3 N2 1.401(4) . ?
C2 C1 1.3900 . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
N5 C15 1.3900 . ?
N5 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 N6 1.408(3) . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
O1 C29 1.299(3) 2_755 ?
O2 C29 1.265(4) . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8500 . ?
O3 C29 1.284(4) . ?
N3 C8 1.345(4) . ?
N3 C12 1.353(4) . ?
C9 C8 1.374(5) . ?
C9 C10 1.413(5) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C10 N4 1.355(5) . ?
C10 C11 1.406(5) . ?
C12 C11 1.374(5) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
N4 C14 1.455(5) . ?
N4 C13 1.459(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N6 C20 1.445(5) . ?
N6 C21 1.451(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N2 C6 1.448(7) . ?
N2 C7 1.461(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O4 H4A 0.8501 . ?
O4 H4B 0.8497 . ?

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
O3 Cu1 O3 180.0 2_855 . ?
O3 Cu1 N1 90.78(9) 2_855 . ?
O3 Cu1 N1 89.22(9) . . ?
O3 Cu1 N1 89.22(9) 2_855 2_855 ?
O3 Cu1 N1 90.78(9) . 2_855 ?
N1 Cu1 N1 180.0 . 2_855 ?
O1 Cu2 N3 174.35(10) . . ?
O1 Cu2 N7 89.71(9) . . ?
N3 Cu2 N7 90.93(10) . . ?
O1 Cu2 N5 91.97(9) . . ?
N3 Cu2 N5 86.66(10) . . ?
N7 Cu2 N5 172.19(8) . . ?
O1 Cu2 O1 74.52(8) . 2_755 ?
N3 Cu2 O1 111.07(9) . 2_755 ?
N7 Cu2 O1 91.58(8) . 2_755 ?
N5 Cu2 O1 96.22(8) . 2_755 ?
C22 N7 C26 120.0 . . ?
C22 N7 Cu2 118.56(10) . . ?
C26 N7 Cu2 121.21(10) . . ?
C23 C22 N7 120.0 . . ?
C23 C22 H22 120.0 . . ?
N7 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 N8 119.95(18) . . ?
C23 C24 N8 119.98(18) . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 N7 120.0 . . ?
C25 C26 H26 120.0 . . ?
N7 C26 H26 120.0 . . ?
C24 N8 C28 120.4(3) . . ?
C24 N8 C27 121.1(3) . . ?
C28 N8 C27 118.0(3) . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C27 H27A 109.5 . . ?
N8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 N1 C1 120.0 . . ?
C5 N1 Cu1 119.47(11) . . ?
C1 N1 Cu1 120.42(11) . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C5 H5 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 N2 119.6(3) . . ?
C2 C3 N2 120.4(3) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C15 N5 C19 120.0 . . ?
C15 N5 Cu2 120.77(10) . . ?
C19 N5 Cu2 119.03(10) . . ?
N5 C15 C16 120.0 . . ?
N5 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 N6 120.35(19) . . ?
C16 C17 N6 119.64(19) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 N5 120.0 . . ?
C18 C19 H19 120.0 . . ?
N5 C19 H19 120.0 . . ?
C29 O1 Cu2 110.78(18) 2_755 . ?
C29 O1 Cu2 143.31(19) 2_755 2_755 ?
Cu2 O1 Cu2 105.48(8) . 2_755 ?
H5A O5 H5B 109.5 . . ?
C29 O3 Cu1 102.32(17) . . ?
C8 N3 C12 116.1(3) . . ?
C8 N3 Cu2 124.1(2) . . ?
C12 N3 Cu2 119.6(2) . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N3 C8 C9 123.9(3) . . ?
N3 C8 H8 118.0 . . ?
C9 C8 H8 118.0 . . ?
N4 C10 C11 122.7(3) . . ?
N4 C10 C9 121.7(3) . . ?
C11 C10 C9 115.6(3) . . ?
N3 C12 C11 124.1(3) . . ?
N3 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 N4 C14 121.6(4) . . ?
C10 N4 C13 121.3(3) . . ?
C14 N4 C13 117.1(3) . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 N6 C20 120.8(3) . . ?
C17 N6 C21 120.8(3) . . ?
C20 N6 C21 118.2(3) . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 N2 C6 121.9(4) . . ?
C3 N2 C7 120.3(4) . . ?
C6 N2 C7 117.8(4) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C29 O3 122.0(3) . . ?
O2 C29 O1 119.9(3) . 2_755 ?
O3 C29 O1 118.1(3) . 2_755 ?
H4A O4 H4B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 N7 C22 C23 0.0 . . . . ?
Cu2 N7 C22 C23 174.47(14) . . . . ?
N7 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 N8 -176.9(2) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
N8 C24 C25 C26 176.9(2) . . . . ?
C24 C25 C26 N7 0.0 . . . . ?
C22 N7 C26 C25 0.0 . . . . ?
Cu2 N7 C26 C25 -174.32(14) . . . . ?
C25 C24 N8 C28 179.2(3) . . . . ?
C23 C24 N8 C28 -3.9(4) . . . . ?
C25 C24 N8 C27 7.2(4) . . . . ?
C23 C24 N8 C27 -175.9(3) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Cu1 N1 C5 C4 176.20(15) . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C3 N2 179.5(3) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
N2 C3 C2 C1 -179.5(3) . . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
Cu1 N1 C1 C2 -176.16(15) . . . . ?
C19 N5 C15 C16 0.0 . . . . ?
Cu2 N5 C15 C16 -174.81(14) . . . . ?
N5 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 N6 -179.4(3) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
N6 C17 C18 C19 179.3(3) . . . . ?
C17 C18 C19 N5 0.0 . . . . ?
C15 N5 C19 C18 0.0 . . . . ?
Cu2 N5 C19 C18 174.90(14) . . . . ?
C12 N3 C8 C9 0.7(5) . . . . ?
Cu2 N3 C8 C9 -174.3(3) . . . . ?
C10 C9 C8 N3 -0.8(6) . . . . ?
C8 C9 C10 N4 180.0(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C8 N3 C12 C11 0.0(5) . . . . ?
Cu2 N3 C12 C11 175.2(3) . . . . ?
N3 C12 C11 C10 -0.5(6) . . . . ?
N4 C10 C11 C12 -179.4(4) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C11 C10 N4 C14 0.9(6) . . . . ?
C9 C10 N4 C14 -178.9(4) . . . . ?
C11 C10 N4 C13 -179.2(4) . . . . ?
C9 C10 N4 C13 1.1(6) . . . . ?
C18 C17 N6 C20 -175.6(3) . . . . ?
C16 C17 N6 C20 3.8(5) . . . . ?
C18 C17 N6 C21 -1.6(4) . . . . ?
C16 C17 N6 C21 177.7(3) . . . . ?
C4 C3 N2 C6 -177.2(4) . . . . ?
C2 C3 N2 C6 2.3(6) . . . . ?
C4 C3 N2 C7 4.7(6) . . . . ?
C2 C3 N2 C7 -175.8(4) . . . . ?
Cu1 O3 C29 O2 -3.6(3) . . . . ?
Cu1 O3 C29 O1 177.1(2) . . . 2_755 ?

_refine_diff_density_max         1.020
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.089



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
