# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1540138'
_audit_update_record             
;
2017-04-26 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;
_audit_creation_date             2015-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H16 Br2 N4 O2'
_chemical_formula_sum            'C20 H16 Br2 N4 O2'
_chemical_formula_weight         504.19
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   8.5949(3)
_cell_length_b                   8.5949(3)
_cell_length_c                   27.0385(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1997.40(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.686
_shelx_estimated_absorpt_T_min   0.561
_exptl_absorpt_coefficient_mu    4.082
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0772 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.8776.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            49792
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.487
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.623
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2085
_reflns_number_total             2413
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 730 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.059
_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)+(0.0370P)²+2.2610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N2-H2A
 0.88 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11)
;
_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
Br1 Br 0.20488(6) -0.29091(5) 0.60162(2) 0.04413(16) Uani 1 1 d . . . . .
C1 C 0.3629(5) -0.1738(5) 0.56878(16) 0.0313(9) Uani 1 1 d . . . . .
N1 N 0.4041(4) -0.0433(4) 0.59040(12) 0.0253(7) Uani 1 1 d . . . . .
O1 O 0.6669(3) 0.2726(4) 0.57490(10) 0.0310(7) Uani 1 1 d . . . . .
C2 C 0.4229(6) -0.2297(5) 0.52459(17) 0.0353(10) Uani 1 1 d . . . . .
H2 H 0.3884 -0.3253 0.5108 0.042 Uiso 1 1 calc R . . . .
N2 N 0.4773(4) 0.2303(4) 0.63198(12) 0.0245(7) Uani 1 1 d D . . . .
C3 C 0.5344(6) -0.1409(6) 0.50162(17) 0.0382(11) Uani 1 1 d . . . . .
H3 H 0.5784 -0.1741 0.4712 0.046 Uiso 1 1 calc R . . . .
C4 C 0.5826(5) -0.0022(5) 0.52324(15) 0.0311(9) Uani 1 1 d . . . . .
H4 H 0.6601 0.0607 0.5082 0.037 Uiso 1 1 calc R . . . .
C5 C 0.5134(5) 0.0412(5) 0.56754(14) 0.0238(8) Uani 1 1 d . . . . .
C6 C 0.5596(5) 0.1923(5) 0.59210(13) 0.0244(8) Uani 1 1 d . . . . .
C7 C 0.5094(5) 0.3685(5) 0.66101(14) 0.0262(9) Uani 1 1 d . . . . .
H7A H 0.4097 0.4187 0.6701 0.031 Uiso 1 1 calc R . . . .
H7B H 0.5692 0.4430 0.6406 0.031 Uiso 1 1 calc R . . . .
C8 C 0.6000(5) 0.3335(4) 0.70758(14) 0.0222(8) Uani 1 1 d . . . . .
C9 C 0.7114(5) 0.2185(4) 0.70823(12) 0.0237(7) Uani 1 1 d . . . . .
H9 H 0.7253 0.1541 0.6800 0.028 Uiso 1 1 calc R . . . .
C10 C 0.8041(5) 0.1959(5) 0.7500 0.0258(11) Uani 1 2 d S T P . .
H10 H 0.8823 0.1177 0.7500 0.031 Uiso 1 2 calc RS T P . .
C11 C 0.5774(5) 0.4226(5) 0.7500 0.0234(11) Uani 1 2 d S T P . .
H11 H 0.4993 0.5007 0.7500 0.028 Uiso 1 2 calc RS T P . .
H2A H 0.407(4) 0.168(5) 0.6411(16) 0.026(12) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.909(4) . ?
C1 N1 1.313(5) . ?
C1 C2 1.388(6) . ?
N1 C5 1.339(5) . ?
O1 C6 1.242(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(7) . ?
N2 C6 1.330(5) . ?
N2 C7 1.450(5) . ?
N2 H2A 0.85(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(6) . ?
C5 C6 1.512(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.511(5) . ?
C8 C9 1.376(6) . ?
C8 C11 1.392(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(5) . ?
C10 C9 1.396(5) 8_666 ?
C10 H10 0.9500 . ?
C11 C8 1.392(5) 8_666 ?
C11 H11 0.9500 . ?

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
N1 C1 Br1 115.8(3) . . ?
N1 C1 C2 125.4(4) . . ?
C2 C1 Br1 118.8(3) . . ?
C1 N1 C5 116.6(3) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.2(4) . . ?
C3 C2 H2 121.4 . . ?
C6 N2 C7 122.6(4) . . ?
C6 N2 H2A 117(3) . . ?
C7 N2 H2A 120(3) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.7(4) . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 C6 116.6(3) . . ?
C4 C5 C6 119.8(4) . . ?
O1 C6 N2 124.2(4) . . ?
O1 C6 C5 120.5(4) . . ?
N2 C6 C5 115.3(4) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
N2 C7 C8 112.7(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 C11 118.8(4) . . ?
C11 C8 C7 120.4(4) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C9 119.7(5) . 8_666 ?
C9 C10 H10 120.2 . . ?
C9 C10 H10 120.2 8_666 . ?
C8 C11 C8 121.7(5) 8_666 . ?
C8 C11 H11 119.2 8_666 . ?
C8 C11 H11 119.2 . . ?

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
N2 H2A O1 0.85(2) 2.31(4) 2.912(5) 128(4) 6_456

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
Br1 C1 N1 C5 -179.2(3) . . . . ?
Br1 C1 C2 C3 178.9(3) . . . . ?
C1 N1 C5 C4 0.1(6) . . . . ?
C1 N1 C5 C6 179.3(3) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
N1 C1 C2 C3 -0.1(7) . . . . ?
N1 C5 C6 O1 175.5(4) . . . . ?
N1 C5 C6 N2 -5.0(5) . . . . ?
C2 C1 N1 C5 -0.2(6) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
N2 C7 C8 C9 35.3(5) . . . . ?
N2 C7 C8 C11 -147.9(3) . . . . ?
C3 C4 C5 N1 0.3(6) . . . . ?
C3 C4 C5 C6 -178.9(4) . . . . ?
C4 C5 C6 O1 -5.2(6) . . . . ?
C4 C5 C6 N2 174.3(4) . . . . ?
C6 N2 C7 C8 -100.7(4) . . . . ?
C7 N2 C6 O1 -2.6(6) . . . . ?
C7 N2 C6 C5 177.9(3) . . . . ?
C7 C8 C9 C10 174.4(3) . . . . ?
C7 C8 C11 C8 -175.6(4) . . . 8_666 ?
C8 C9 C10 C9 1.3(3) . . . 8_666 ?
C9 C8 C11 C8 1.3(3) . . . 8_666 ?
C11 C8 C9 C10 -2.5(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_Cu2NO341
_database_code_depnum_ccdc_archive 'CCDC 1540137'
_audit_update_record             
;
2017-04-26 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;
_audit_creation_date             2016-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H36 Cu2 N14 O18, 5(C2 H3 N)'
_chemical_formula_sum            'C52 H51 Cu2 N19 O18'
_chemical_formula_weight         1357.20
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4413(8)
_cell_length_b                   29.901(2)
_cell_length_c                   15.8843(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.688(2)
_cell_angle_gamma                90
_cell_volume                     5906.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0732 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.8757.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            75015
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.999
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.452
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8111
_reflns_number_total             11613
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.35A (2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         11613
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.120
_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)+(0.0530P)²+17.9250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1580
_refine_special_details          
;
DFIX, RIGU and ISOR restraints were applied to the disordered
lattice acetonitrile molecules as required to maintain
chemically reasonable geometries and Uiso relations
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52-C51 \\sim C54-C53
 with sigma of 0.01
 N20-C54 \\sim N19-C52
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N19) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(N20) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.02
Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C51) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.02
Uanis(C51) = Uanis(C53)
4. Others
 Fixed Sof: N20(0.4) C53(0.4) H53A(0.4) H53B(0.4) H53C(0.4) C54(0.4) N19(0.6)
 C51(0.6) H51A(0.6) H51B(0.6) H51C(0.6) C52(0.6)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C18(H18A,H18B), C25(H25A,H25B), C34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), N5(H5), C5(H5A), N6(H6), C7(H7), C8(H8), C10(H10), C13(H13), C14(H14),
  C15(H15), C20(H20), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29),
 C30(H30), C33(H33), C36(H36), C37(H37), C39(H39), C40(H40)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C53(H53A,H53B,
 H53C), C51(H51A,H51B,H51C), C43(H43A,H43B,H43C), C49(H49A,H49B,H49C), C47(H47A,
 H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.15090(4) 0.79977(2) 0.43216(3) 0.01881(14) Uani 1 1 d . . . . .
O1 O 1.1699(3) 1.09016(12) 0.4159(2) 0.0344(9) Uani 1 1 d . . . . .
C1 C 1.1266(5) 1.12253(18) 0.3564(3) 0.0383(14) Uani 1 1 d . . . . .
H1A H 1.0712 1.1083 0.3203 0.057 Uiso 1 1 calc GR . . . .
H1B H 1.1844 1.1337 0.3215 0.057 Uiso 1 1 calc GR . . . .
H1C H 1.0948 1.1475 0.3870 0.057 Uiso 1 1 calc GR . . . .
N1 N 1.2262(3) 0.88515(13) 0.6300(2) 0.0232(9) Uani 1 1 d . . . . .
Cu2 Cu 0.50777(4) 0.69446(2) 0.43074(3) 0.01968(15) Uani 1 1 d . . . . .
C2 C 1.1004(4) 1.07447(17) 0.4717(3) 0.0297(12) Uani 1 1 d . . . . .
N2 N 1.2427(3) 0.87499(13) 0.5488(2) 0.0235(9) Uani 1 1 d . . . . .
O2 O 1.0095(3) 1.08787(12) 0.4765(2) 0.0333(9) Uani 1 1 d . . . . .
O3 O 1.0914(2) 0.74818(10) 0.36339(19) 0.0201(7) Uani 1 1 d . . . . .
N3 N 1.1875(3) 0.83874(13) 0.5337(2) 0.0198(8) Uani 1 1 d . . . . .
C3 C 1.1496(4) 1.03827(17) 0.5249(3) 0.0260(11) Uani 1 1 d . . . . .
N4 N 1.0724(3) 0.76848(12) 0.5180(2) 0.0173(8) Uani 1 1 d . . . . .
O4 O 0.5673(2) 0.74571(11) 0.36335(18) 0.0205(7) Uani 1 1 d . . . . .
C4 C 1.2549(4) 1.02486(18) 0.5156(3) 0.0306(12) Uani 1 1 d . . . . .
H4 H 1.2993 1.0399 0.4771 0.037 Uiso 1 1 calc R . . . .
N5 N 0.9700(3) 0.69198(12) 0.3665(2) 0.0197(8) Uani 1 1 d . . . . .
H5 H 0.9324 0.6737 0.3976 0.024 Uiso 1 1 calc R . . . .
C5 C 1.2953(4) 0.98925(18) 0.5629(3) 0.0337(13) Uani 1 1 d . . . . .
H5A H 1.3676 0.9801 0.5560 0.040 Uiso 1 1 calc R . . . .
O5 O -0.1322(3) 0.56705(13) 0.7389(3) 0.0422(10) Uani 1 1 d . . . . .
N6 N 0.6844(3) 0.80347(13) 0.3702(2) 0.0185(8) Uani 1 1 d . . . . .
H6 H 0.7238 0.8212 0.4029 0.022 Uiso 1 1 calc R . . . .
C6 C 1.2326(4) 0.96692(17) 0.6197(3) 0.0279(11) Uani 1 1 d . . . . .
O6 O -0.1324(3) 0.60698(13) 0.6193(3) 0.0397(10) Uani 1 1 d . . . . .
N7 N 0.5857(3) 0.72715(13) 0.5194(2) 0.0179(8) Uani 1 1 d . . . . .
O7 O 1.2439(3) 0.81921(11) 0.3434(2) 0.0263(8) Uani 1 1 d . . . . .
C7 C 1.1273(4) 0.98210(17) 0.6306(3) 0.0304(12) Uani 1 1 d . . . . .
H7 H 1.0834 0.9680 0.6707 0.037 Uiso 1 1 calc R . . . .
N8 N 0.4786(3) 0.65531(13) 0.5313(2) 0.0204(8) Uani 1 1 d . . . . .
C8 C 1.0867(4) 1.01755(18) 0.5834(3) 0.0311(12) Uani 1 1 d . . . . .
H8 H 1.0153 1.0276 0.5914 0.037 Uiso 1 1 calc R . . . .
O8 O 1.3751(3) 0.80021(13) 0.4305(2) 0.0340(9) Uani 1 1 d . . . . .
N9 N 0.4241(3) 0.61883(13) 0.5449(2) 0.0224(9) Uani 1 1 d . . . . .
O9 O 1.4088(3) 0.82826(12) 0.3084(2) 0.0310(8) Uani 1 1 d . . . . .
C9 C 1.2751(4) 0.92625(17) 0.6656(3) 0.0306(12) Uani 1 1 d . . . . .
H9A H 1.3542 0.9248 0.6609 0.037 Uiso 1 1 calc R . . . .
H9B H 1.2586 0.9285 0.7260 0.037 Uiso 1 1 calc R . . . .
N10 N 0.4326(3) 0.61146(13) 0.6283(2) 0.0215(9) Uani 1 1 d . . . . .
C10 C 1.1607(4) 0.85569(16) 0.6667(3) 0.0228(10) Uani 1 1 d . . . . .
H10 H 1.1376 0.8558 0.7232 0.027 Uiso 1 1 calc R . . . .
O10 O 1.0312(2) 0.84494(11) 0.36896(19) 0.0224(7) Uani 1 1 d . . . . .
N11 N 1.3467(3) 0.81568(13) 0.3617(2) 0.0244(9) Uani 1 1 d . . . . .
C11 C 1.1347(4) 0.82544(16) 0.6044(3) 0.0190(10) Uani 1 1 d . . . . .
O11 O 0.8711(3) 0.87199(11) 0.3470(2) 0.0266(8) Uani 1 1 d . . . . .
C12 C 1.0700(4) 0.78513(16) 0.5963(3) 0.0191(10) Uani 1 1 d . . . . .
O12 O 0.8988(3) 0.82122(11) 0.4438(2) 0.0239(7) Uani 1 1 d . . . . .
N12 N 0.9333(3) 0.84627(13) 0.3874(2) 0.0213(9) Uani 1 1 d . . . . .
C13 C 1.0098(4) 0.76416(16) 0.6574(3) 0.0221(10) Uani 1 1 d . . . . .
H13 H 1.0068 0.7760 0.7127 0.026 Uiso 1 1 calc R . . . .
N13 N 0.7207(3) 0.64985(13) 0.3840(2) 0.0223(9) Uani 1 1 d . . . . .
O13 O 0.6198(3) 0.64794(11) 0.3676(2) 0.0244(7) Uani 1 1 d . . . . .
C14 C 0.9543(4) 0.72538(17) 0.6352(3) 0.0242(11) Uani 1 1 d . . . . .
H14 H 0.9141 0.7101 0.6762 0.029 Uiso 1 1 calc R . . . .
O14 O 0.7552(3) 0.67417(12) 0.4432(2) 0.0286(8) Uani 1 1 d . . . . .
N14 N 0.3050(3) 0.67515(14) 0.3646(2) 0.0246(9) Uani 1 1 d . . . . .
C15 C 0.9573(4) 0.70876(15) 0.5532(3) 0.0189(10) Uani 1 1 d . . . . .
H15 H 0.9196 0.6823 0.5375 0.023 Uiso 1 1 calc R . . . .
O15 O 0.7828(3) 0.62768(12) 0.3423(2) 0.0312(8) Uani 1 1 d . . . . .
O16 O 0.4046(3) 0.67515(12) 0.3431(2) 0.0271(8) Uani 1 1 d . . . . .
C16 C 1.0170(3) 0.73203(15) 0.4953(3) 0.0175(9) Uani 1 1 d . . . . .
C17 C 1.0286(4) 0.72341(15) 0.4029(3) 0.0184(10) Uani 1 1 d . . . . .
O17 O 0.2827(3) 0.68954(14) 0.4349(2) 0.0384(10) Uani 1 1 d . . . . .
O18 O 0.2378(3) 0.66012(12) 0.3138(2) 0.0326(9) Uani 1 1 d . . . . .
C18 C 0.9664(4) 0.68689(15) 0.2751(3) 0.0202(10) Uani 1 1 d . . . . .
H18A H 0.9416 0.6563 0.2608 0.024 Uiso 1 1 calc R . . . .
H18B H 1.0399 0.6904 0.2539 0.024 Uiso 1 1 calc R . . . .
C19 C 0.8924(3) 0.72053(15) 0.2309(3) 0.0171(9) Uani 1 1 d . . . . .
C20 C 0.8252(4) 0.74838(15) 0.2744(3) 0.0183(10) Uani 1 1 d . . . . .
H20 H 0.8241 0.7462 0.3341 0.022 Uiso 1 1 calc R . . . .
C21 C 0.7582(3) 0.77988(15) 0.2330(3) 0.0163(9) Uani 1 1 d . . . . .
C22 C 0.7607(4) 0.78252(16) 0.1458(3) 0.0199(10) Uani 1 1 d . . . . .
H22 H 0.7177 0.8040 0.1164 0.024 Uiso 1 1 calc R . . . .
C23 C 0.8261(4) 0.75366(15) 0.1015(3) 0.0196(10) Uani 1 1 d . . . . .
H23 H 0.8262 0.7553 0.0417 0.023 Uiso 1 1 calc R . . . .
C24 C 0.8911(4) 0.72245(16) 0.1429(3) 0.0206(10) Uani 1 1 d . . . . .
H24 H 0.9344 0.7026 0.1118 0.025 Uiso 1 1 calc R . . . .
C25 C 0.6826(4) 0.81049(15) 0.2790(3) 0.0186(10) Uani 1 1 d . . . . .
H25A H 0.7023 0.8419 0.2674 0.022 Uiso 1 1 calc R . . . .
H25B H 0.6085 0.8057 0.2565 0.022 Uiso 1 1 calc R . . . .
C26 C 0.6284(4) 0.77118(15) 0.4047(3) 0.0177(10) Uani 1 1 d . . . . .
C27 C 0.6406(3) 0.76323(15) 0.4980(3) 0.0160(9) Uani 1 1 d . . . . .
C28 C 0.6992(4) 0.78737(16) 0.5574(3) 0.0211(10) Uani 1 1 d . . . . .
H28 H 0.7374 0.8136 0.5422 0.025 Uiso 1 1 calc R . . . .
C29 C 0.7007(4) 0.77199(17) 0.6408(3) 0.0251(11) Uani 1 1 d . . . . .
H29 H 0.7401 0.7880 0.6832 0.030 Uiso 1 1 calc R . . . .
C30 C 0.6457(4) 0.73411(17) 0.6618(3) 0.0217(10) Uani 1 1 d . . . . .
H30 H 0.6476 0.7233 0.7181 0.026 Uiso 1 1 calc R . . . .
C31 C 0.5873(3) 0.71189(16) 0.5991(3) 0.0185(10) Uani 1 1 d . . . . .
C32 C 0.5234(4) 0.67131(16) 0.6055(3) 0.0198(10) Uani 1 1 d . . . . .
C33 C 0.4924(4) 0.64272(16) 0.6684(3) 0.0214(10) Uani 1 1 d . . . . .
H33 H 0.5094 0.6447 0.7270 0.026 Uiso 1 1 calc R . . . .
C34 C 0.3777(4) 0.57268(17) 0.6648(3) 0.0268(11) Uani 1 1 d . . . . .
H34A H 0.4065 0.5678 0.7229 0.032 Uiso 1 1 calc R . . . .
H34B H 0.3943 0.5457 0.6315 0.032 Uiso 1 1 calc R . . . .
C35 C 0.2572(4) 0.57791(15) 0.6674(3) 0.0224(10) Uani 1 1 d . . . . .
C36 C 0.1967(4) 0.59515(17) 0.5999(3) 0.0263(11) Uani 1 1 d . . . . .
H36 H 0.2312 0.6051 0.5507 0.032 Uiso 1 1 calc R . . . .
C37 C 0.0858(4) 0.59784(17) 0.6046(3) 0.0275(11) Uani 1 1 d . . . . .
H37 H 0.0449 0.6102 0.5589 0.033 Uiso 1 1 calc R . . . .
C38 C 0.0343(4) 0.58293(17) 0.6746(3) 0.0271(11) Uani 1 1 d . . . . .
C39 C 0.0955(4) 0.56552(17) 0.7429(3) 0.0276(11) Uani 1 1 d . . . . .
H39 H 0.0609 0.5551 0.7917 0.033 Uiso 1 1 calc R . . . .
C40 C 0.2054(4) 0.56365(16) 0.7386(3) 0.0263(11) Uani 1 1 d . . . . .
H40 H 0.2467 0.5524 0.7852 0.032 Uiso 1 1 calc R . . . .
C41 C -0.0844(4) 0.58449(18) 0.6823(3) 0.0319(12) Uani 1 1 d . . . . .
C42 C -0.2481(5) 0.6089(2) 0.6246(4) 0.0537(18) Uani 1 1 d . . . . .
H42A H -0.2783 0.6250 0.5757 0.081 Uiso 1 1 calc GR . . . .
H42B H -0.2671 0.6245 0.6763 0.081 Uiso 1 1 calc GR . . . .
H42C H -0.2772 0.5785 0.6254 0.081 Uiso 1 1 calc GR . . . .
N16 N -0.0502(5) 0.48977(19) 0.8753(4) 0.0533(14) Uani 1 1 d . . . . .
C45 C -0.1550(7) 0.4494(3) 0.7555(5) 0.070(2) Uani 1 1 d . . . . .
H45A H -0.1604 0.4688 0.7059 0.105 Uiso 1 1 calc GR . . . .
H45B H -0.2273 0.4422 0.7743 0.105 Uiso 1 1 calc GR . . . .
H45C H -0.1176 0.4217 0.7411 0.105 Uiso 1 1 calc GR . . . .
C46 C -0.0961(5) 0.4719(2) 0.8217(4) 0.0475(16) Uani 1 1 d . . . . .
N20 N 0.6200(19) 0.5385(7) 0.3534(17) 0.109(7) Uani 0.4 1 d D U P A 2
C53 C 0.425(3) 0.562(2) 0.372(5) 0.078(6) Uani 0.4 1 d D U P A 2
H53A H 0.3955 0.5761 0.3214 0.117 Uiso 0.4 1 calc GR . P A 2
H53B H 0.4260 0.5830 0.4191 0.117 Uiso 0.4 1 calc GR . P A 2
H53C H 0.3810 0.5358 0.3864 0.117 Uiso 0.4 1 calc GR . P A 2
C54 C 0.532(2) 0.5473(8) 0.358(2) 0.096(8) Uani 0.4 1 d D U P A 2
N19 N 0.5880(14) 0.5290(5) 0.4571(11) 0.130(6) Uani 0.6 1 d D U P B 1
C51 C 0.4149(17) 0.5540(14) 0.381(4) 0.078(6) Uani 0.6 1 d D U P B 1
H51A H 0.4108 0.5396 0.3257 0.117 Uiso 0.6 1 calc GR . P B 1
H51B H 0.4138 0.5866 0.3740 0.117 Uiso 0.6 1 calc GR . P B 1
H51C H 0.3532 0.5447 0.4139 0.117 Uiso 0.6 1 calc GR . P B 1
C52 C 0.5116(14) 0.5412(5) 0.4240(11) 0.085(5) Uani 0.6 1 d D U P B 1
N15 N -0.4025(5) 0.5274(3) 0.7545(4) 0.085(2) Uani 1 1 d . . . . .
C43 C -0.3002(4) 0.56925(19) 0.8744(3) 0.0350(13) Uani 1 1 d . . . . .
H43A H -0.2757 0.5983 0.8538 0.052 Uiso 1 1 calc GR . . . .
H43B H -0.2380 0.5516 0.8942 0.052 Uiso 1 1 calc GR . . . .
H43C H -0.3488 0.5739 0.9211 0.052 Uiso 1 1 calc GR . . . .
C44 C -0.3556(5) 0.5459(2) 0.8078(4) 0.0473(16) Uani 1 1 d . . . . .
N18 N 0.8620(10) 0.4915(3) 0.5586(5) 0.128(4) Uani 1 1 d . . . . .
C49 C 0.8679(9) 0.5328(3) 0.4196(6) 0.102(3) Uani 1 1 d . . . . .
H49A H 0.8738 0.5108 0.3742 0.153 Uiso 1 1 calc GR . . . .
H49B H 0.9305 0.5527 0.4198 0.153 Uiso 1 1 calc GR . . . .
H49C H 0.8022 0.5504 0.4106 0.153 Uiso 1 1 calc GR . . . .
C50 C 0.8639(8) 0.5103(3) 0.4981(6) 0.079(3) Uani 1 1 d . . . . .
N17 N -0.0477(5) 0.37298(18) 0.8956(4) 0.0528(14) Uani 1 1 d . . . . .
C47 C -0.0019(7) 0.4022(2) 1.0453(4) 0.067(2) Uani 1 1 d . . . . .
H47A H -0.0204 0.4339 1.0486 0.101 Uiso 1 1 calc GR . . . .
H47B H 0.0753 0.3983 1.0571 0.101 Uiso 1 1 calc GR . . . .
H47C H -0.0425 0.3854 1.0867 0.101 Uiso 1 1 calc GR . . . .
C48 C -0.0287(5) 0.38557(18) 0.9615(4) 0.0369(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 2.018(3) . ?
Cu1 N3 2.031(4) . ?
Cu1 N4 1.941(4) . ?
Cu1 O7 1.939(3) . ?
Cu1 O10 2.227(3) . ?
O1 C1 1.446(6) . ?
O1 C2 1.340(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 N2 1.347(5) . ?
N1 C9 1.476(6) . ?
N1 C10 1.344(6) . ?
Cu2 O4 2.022(3) . ?
Cu2 N7 1.949(4) . ?
Cu2 N8 2.023(4) . ?
Cu2 O13 2.228(3) . ?
Cu2 O16 1.953(3) . ?
C2 O2 1.205(6) . ?
C2 C3 1.493(7) . ?
N2 N3 1.301(5) . ?
O3 C17 1.257(5) . ?
N3 C11 1.376(6) . ?
C3 C4 1.382(7) . ?
C3 C8 1.380(7) . ?
N4 C12 1.340(6) . ?
N4 C16 1.334(6) . ?
O4 C26 1.249(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(7) . ?
N5 H5 0.8800 . ?
N5 C17 1.314(6) . ?
N5 C18 1.458(6) . ?
C5 H5A 0.9500 . ?
C5 C6 1.382(7) . ?
O5 C41 1.211(6) . ?
N6 H6 0.8800 . ?
N6 C25 1.465(5) . ?
N6 C26 1.319(6) . ?
C6 C7 1.403(7) . ?
C6 C9 1.506(7) . ?
O6 C41 1.333(6) . ?
O6 C42 1.445(7) . ?
N7 C27 1.327(6) . ?
N7 C31 1.345(5) . ?
O7 N11 1.308(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(7) . ?
N8 N9 1.305(5) . ?
N8 C32 1.375(6) . ?
C8 H8 0.9500 . ?
O8 N11 1.228(5) . ?
N9 N10 1.344(5) . ?
O9 N11 1.223(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N10 C33 1.344(6) . ?
N10 C34 1.474(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(6) . ?
O10 N12 1.262(5) . ?
C11 C12 1.453(7) . ?
O11 N12 1.254(5) . ?
C12 C13 1.392(7) . ?
O12 N12 1.253(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(7) . ?
N13 O13 1.275(5) . ?
N13 O14 1.255(5) . ?
N13 O15 1.227(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(6) . ?
N14 O16 1.296(5) . ?
N14 O17 1.235(5) . ?
N14 O18 1.230(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(6) . ?
C16 C17 1.501(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.521(6) . ?
C19 C20 1.381(6) . ?
C19 C24 1.397(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.408(6) . ?
C21 C22 1.389(6) . ?
C21 C25 1.515(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(6) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.503(6) . ?
C27 C28 1.379(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.403(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.369(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(6) . ?
C31 C32 1.456(7) . ?
C32 C33 1.379(6) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.508(7) . ?
C35 C36 1.391(7) . ?
C35 C40 1.386(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.374(7) . ?
C38 C39 1.406(7) . ?
C38 C41 1.486(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(7) . ?
C40 H40 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N16 C46 1.143(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.432(10) . ?
N20 C54 1.131(17) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.42(3) . ?
N19 C52 1.133(15) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.42(3) . ?
N15 C44 1.155(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.429(8) . ?
N18 C50 1.114(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.419(12) . ?
N17 C48 1.131(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C48 1.450(9) . ?

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 N3 159.81(14) . . ?
O3 Cu1 O10 89.42(12) . . ?
N3 Cu1 O10 98.14(13) . . ?
N4 Cu1 O3 80.09(14) . . ?
N4 Cu1 N3 79.85(15) . . ?
N4 Cu1 O10 105.41(14) . . ?
O7 Cu1 O3 93.02(13) . . ?
O7 Cu1 N3 106.32(15) . . ?
O7 Cu1 N4 168.14(15) . . ?
O7 Cu1 O10 84.02(13) . . ?
C2 O1 C1 115.6(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 N1 C9 118.8(4) . . ?
C10 N1 N2 112.3(4) . . ?
C10 N1 C9 128.9(4) . . ?
O4 Cu2 N8 159.07(14) . . ?
O4 Cu2 O13 89.50(13) . . ?
N7 Cu2 O4 79.66(14) . . ?
N7 Cu2 N8 79.42(15) . . ?
N7 Cu2 O13 109.50(14) . . ?
N7 Cu2 O16 165.01(15) . . ?
N8 Cu2 O13 97.10(14) . . ?
O16 Cu2 O4 95.15(13) . . ?
O16 Cu2 N8 105.22(15) . . ?
O16 Cu2 O13 84.33(13) . . ?
O1 C2 C3 111.5(4) . . ?
O2 C2 O1 123.4(5) . . ?
O2 C2 C3 125.1(5) . . ?
N3 N2 N1 105.6(4) . . ?
C17 O3 Cu1 113.8(3) . . ?
N2 N3 Cu1 136.8(3) . . ?
N2 N3 C11 110.6(4) . . ?
C11 N3 Cu1 112.4(3) . . ?
C4 C3 C2 121.6(5) . . ?
C8 C3 C2 118.4(5) . . ?
C8 C3 C4 120.0(5) . . ?
C12 N4 Cu1 119.9(3) . . ?
C16 N4 Cu1 118.0(3) . . ?
C16 N4 C12 122.0(4) . . ?
C26 O4 Cu2 114.2(3) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C17 N5 H5 119.6 . . ?
C17 N5 C18 120.9(4) . . ?
C18 N5 H5 119.6 . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5A 119.3 . . ?
C25 N6 H6 119.2 . . ?
C26 N6 H6 119.2 . . ?
C26 N6 C25 121.5(4) . . ?
C5 C6 C7 118.1(5) . . ?
C5 C6 C9 120.7(5) . . ?
C7 C6 C9 121.1(5) . . ?
C41 O6 C42 113.7(4) . . ?
C27 N7 Cu2 118.1(3) . . ?
C27 N7 C31 121.6(4) . . ?
C31 N7 Cu2 120.2(3) . . ?
N11 O7 Cu1 114.5(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(5) . . ?
C8 C7 H7 119.7 . . ?
N9 N8 Cu2 136.1(3) . . ?
N9 N8 C32 110.4(4) . . ?
C32 N8 Cu2 113.5(3) . . ?
C3 C8 C7 120.2(5) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
N8 N9 N10 105.9(4) . . ?
N1 C9 C6 110.6(4) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N9 N10 C33 112.3(4) . . ?
N9 N10 C34 119.6(4) . . ?
C33 N10 C34 128.1(4) . . ?
N1 C10 H10 127.7 . . ?
N1 C10 C11 104.6(4) . . ?
C11 C10 H10 127.7 . . ?
N12 O10 Cu1 123.5(3) . . ?
O8 N11 O7 118.9(4) . . ?
O9 N11 O7 117.1(4) . . ?
O9 N11 O8 124.1(4) . . ?
N3 C11 C12 116.3(4) . . ?
C10 C11 N3 106.9(4) . . ?
C10 C11 C12 136.8(4) . . ?
N4 C12 C11 111.3(4) . . ?
N4 C12 C13 120.4(4) . . ?
C13 C12 C11 128.3(4) . . ?
O11 N12 O10 119.0(4) . . ?
O12 N12 O10 120.0(4) . . ?
O12 N12 O11 120.9(4) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 H13 120.9 . . ?
O14 N13 O13 119.5(4) . . ?
O15 N13 O13 119.9(4) . . ?
O15 N13 O14 120.6(4) . . ?
N13 O13 Cu2 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
O17 N14 O16 118.8(4) . . ?
O18 N14 O16 117.6(4) . . ?
O18 N14 O17 123.6(4) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 118.0(4) . . ?
C16 C15 H15 121.0 . . ?
N14 O16 Cu2 115.2(3) . . ?
N4 C16 C15 120.9(4) . . ?
N4 C16 C17 110.0(4) . . ?
C15 C16 C17 129.2(4) . . ?
O3 C17 N5 123.2(4) . . ?
O3 C17 C16 117.8(4) . . ?
N5 C17 C16 119.0(4) . . ?
N5 C18 H18A 109.0 . . ?
N5 C18 H18B 109.0 . . ?
N5 C18 C19 113.0(4) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C20 C19 C18 122.3(4) . . ?
C20 C19 C24 119.1(4) . . ?
C24 C19 C18 118.5(4) . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 121.9(4) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C25 123.1(4) . . ?
C22 C21 C20 118.3(4) . . ?
C22 C21 C25 118.6(4) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
N6 C25 C21 113.5(4) . . ?
N6 C25 H25A 108.9 . . ?
N6 C25 H25B 108.9 . . ?
C21 C25 H25A 108.9 . . ?
C21 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
O4 C26 N6 123.3(4) . . ?
O4 C26 C27 117.7(4) . . ?
N6 C26 C27 119.0(4) . . ?
N7 C27 C26 110.1(4) . . ?
N7 C27 C28 121.1(4) . . ?
C28 C27 C26 128.9(4) . . ?
C27 C28 H28 121.1 . . ?
C27 C28 C29 117.8(4) . . ?
C29 C28 H28 121.1 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.8 . . ?
C29 C30 C31 118.5(4) . . ?
C31 C30 H30 120.8 . . ?
N7 C31 C30 120.5(4) . . ?
N7 C31 C32 110.8(4) . . ?
C30 C31 C32 128.7(4) . . ?
N8 C32 C31 116.0(4) . . ?
N8 C32 C33 106.9(4) . . ?
C33 C32 C31 137.1(4) . . ?
N10 C33 C32 104.5(4) . . ?
N10 C33 H33 127.8 . . ?
C32 C33 H33 127.8 . . ?
N10 C34 H34A 108.8 . . ?
N10 C34 H34B 108.8 . . ?
N10 C34 C35 113.7(4) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C36 C35 C34 122.2(4) . . ?
C40 C35 C34 118.5(4) . . ?
C40 C35 C36 119.3(4) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 120.9(5) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 119.3(5) . . ?
C37 C38 C41 123.0(5) . . ?
C39 C38 C41 117.7(4) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.2 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.0(5) . . ?
C39 C40 H40 119.5 . . ?
O5 C41 O6 123.8(5) . . ?
O5 C41 C38 124.0(5) . . ?
O6 C41 C38 112.3(4) . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
N16 C46 C45 179.0(8) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
N20 C54 C53 173(4) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
N19 C52 C51 177(2) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
N15 C44 C43 178.5(7) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
N18 C50 C49 178.0(11) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
N17 C48 C47 178.7(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O3 C17 N5 170.1(3) . . . . ?
Cu1 O3 C17 C16 -6.8(5) . . . . ?
Cu1 N3 C11 C10 -176.4(3) . . . . ?
Cu1 N3 C11 C12 4.2(5) . . . . ?
Cu1 N4 C12 C11 -2.6(5) . . . . ?
Cu1 N4 C12 C13 177.0(3) . . . . ?
Cu1 N4 C16 C15 -178.5(3) . . . . ?
Cu1 N4 C16 C17 -0.3(5) . . . . ?
Cu1 O7 N11 O8 1.2(5) . . . . ?
Cu1 O7 N11 O9 -178.7(3) . . . . ?
Cu1 O10 N12 O11 -178.2(3) . . . . ?
Cu1 O10 N12 O12 -0.2(5) . . . . ?
O1 C2 C3 C4 1.2(7) . . . . ?
O1 C2 C3 C8 -177.7(4) . . . . ?
C1 O1 C2 O2 -4.4(7) . . . . ?
C1 O1 C2 C3 174.6(4) . . . . ?
N1 N2 N3 Cu1 174.9(3) . . . . ?
N1 N2 N3 C11 0.4(5) . . . . ?
N1 C10 C11 N3 0.4(5) . . . . ?
N1 C10 C11 C12 179.6(5) . . . . ?
Cu2 O4 C26 N6 172.2(3) . . . . ?
Cu2 O4 C26 C27 -5.6(5) . . . . ?
Cu2 N7 C27 C26 0.6(5) . . . . ?
Cu2 N7 C27 C28 -178.7(3) . . . . ?
Cu2 N7 C31 C30 177.7(3) . . . . ?
Cu2 N7 C31 C32 -1.6(5) . . . . ?
Cu2 N8 N9 N10 -176.5(3) . . . . ?
Cu2 N8 C32 C31 -2.6(5) . . . . ?
Cu2 N8 C32 C33 177.0(3) . . . . ?
C2 C3 C4 C5 -176.1(5) . . . . ?
C2 C3 C8 C7 176.3(5) . . . . ?
N2 N1 C9 C6 61.6(6) . . . . ?
N2 N1 C10 C11 -0.2(5) . . . . ?
N2 N3 C11 C10 -0.5(5) . . . . ?
N2 N3 C11 C12 -179.9(4) . . . . ?
O2 C2 C3 C4 -179.8(5) . . . . ?
O2 C2 C3 C8 1.3(8) . . . . ?
N3 C11 C12 N4 -1.3(6) . . . . ?
N3 C11 C12 C13 179.2(4) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
N4 C12 C13 C14 1.0(7) . . . . ?
N4 C16 C17 O3 4.9(6) . . . . ?
N4 C16 C17 N5 -172.2(4) . . . . ?
O4 C26 C27 N7 3.5(6) . . . . ?
O4 C26 C27 C28 -177.3(4) . . . . ?
C4 C3 C8 C7 -2.6(8) . . . . ?
C4 C5 C6 C7 -2.1(8) . . . . ?
C4 C5 C6 C9 175.4(5) . . . . ?
N5 C18 C19 C20 -8.5(6) . . . . ?
N5 C18 C19 C24 172.9(4) . . . . ?
C5 C6 C7 C8 2.2(7) . . . . ?
C5 C6 C9 N1 -104.9(5) . . . . ?
N6 C26 C27 N7 -174.4(4) . . . . ?
N6 C26 C27 C28 4.7(7) . . . . ?
C6 C7 C8 C3 0.1(8) . . . . ?
N7 C27 C28 C29 1.3(7) . . . . ?
N7 C31 C32 N8 2.8(6) . . . . ?
N7 C31 C32 C33 -176.7(5) . . . . ?
C7 C6 C9 N1 72.5(6) . . . . ?
N8 N9 N10 C33 -0.3(5) . . . . ?
N8 N9 N10 C34 178.9(4) . . . . ?
N8 C32 C33 N10 0.7(5) . . . . ?
C8 C3 C4 C5 2.7(8) . . . . ?
N9 N8 C32 C31 179.5(4) . . . . ?
N9 N8 C32 C33 -0.9(5) . . . . ?
N9 N10 C33 C32 -0.3(5) . . . . ?
N9 N10 C34 C35 -72.6(5) . . . . ?
C9 N1 N2 N3 -177.4(4) . . . . ?
C9 N1 C10 C11 176.8(4) . . . . ?
C9 C6 C7 C8 -175.3(5) . . . . ?
N10 C34 C35 C36 43.4(7) . . . . ?
N10 C34 C35 C40 -138.7(5) . . . . ?
C10 N1 N2 N3 -0.1(5) . . . . ?
C10 N1 C9 C6 -115.2(5) . . . . ?
C10 C11 C12 N4 179.6(5) . . . . ?
C10 C11 C12 C13 0.1(9) . . . . ?
C11 C12 C13 C14 -179.5(4) . . . . ?
C12 N4 C16 C15 -2.5(7) . . . . ?
C12 N4 C16 C17 175.7(4) . . . . ?
C12 C13 C14 C15 -1.5(7) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C15 C16 N4 1.9(7) . . . . ?
C14 C15 C16 C17 -175.9(4) . . . . ?
O14 N13 O13 Cu2 8.8(5) . . . . ?
C15 C16 C17 O3 -177.1(4) . . . . ?
C15 C16 C17 N5 5.8(7) . . . . ?
O15 N13 O13 Cu2 -171.9(3) . . . . ?
C16 N4 C12 C11 -178.6(4) . . . . ?
C16 N4 C12 C13 1.0(7) . . . . ?
C17 N5 C18 C19 -79.1(5) . . . . ?
O17 N14 O16 Cu2 4.3(5) . . . . ?
O18 N14 O16 Cu2 -174.7(3) . . . . ?
C18 N5 C17 O3 -6.2(7) . . . . ?
C18 N5 C17 C16 170.7(4) . . . . ?
C18 C19 C20 C21 179.0(4) . . . . ?
C18 C19 C24 C23 -178.5(4) . . . . ?
C19 C20 C21 C22 0.1(7) . . . . ?
C19 C20 C21 C25 179.2(4) . . . . ?
C20 C19 C24 C23 2.9(7) . . . . ?
C20 C21 C22 C23 1.7(7) . . . . ?
C20 C21 C25 N6 -1.2(6) . . . . ?
C21 C22 C23 C24 -1.2(7) . . . . ?
C22 C21 C25 N6 177.9(4) . . . . ?
C22 C23 C24 C19 -1.2(7) . . . . ?
C24 C19 C20 C21 -2.4(7) . . . . ?
C25 N6 C26 O4 -2.9(7) . . . . ?
C25 N6 C26 C27 174.9(4) . . . . ?
C25 C21 C22 C23 -177.5(4) . . . . ?
C26 N6 C25 C21 -82.1(5) . . . . ?
C26 C27 C28 C29 -177.8(4) . . . . ?
C27 N7 C31 C30 1.0(6) . . . . ?
C27 N7 C31 C32 -178.3(4) . . . . ?
C27 C28 C29 C30 0.3(7) . . . . ?
C28 C29 C30 C31 -1.2(7) . . . . ?
C29 C30 C31 N7 0.5(7) . . . . ?
C29 C30 C31 C32 179.7(4) . . . . ?
C30 C31 C32 N8 -176.5(4) . . . . ?
C30 C31 C32 C33 4.1(9) . . . . ?
C31 N7 C27 C26 177.3(4) . . . . ?
C31 N7 C27 C28 -2.0(7) . . . . ?
C31 C32 C33 N10 -179.9(5) . . . . ?
C32 N8 N9 N10 0.7(5) . . . . ?
C33 N10 C34 C35 106.4(5) . . . . ?
C34 N10 C33 C32 -179.3(4) . . . . ?
C34 C35 C36 C37 177.9(5) . . . . ?
C34 C35 C40 C39 -176.8(5) . . . . ?
C35 C36 C37 C38 -1.2(8) . . . . ?
C36 C35 C40 C39 1.2(7) . . . . ?
C36 C37 C38 C39 1.2(8) . . . . ?
C36 C37 C38 C41 -179.1(5) . . . . ?
C37 C38 C39 C40 0.0(8) . . . . ?
C37 C38 C41 O5 171.3(5) . . . . ?
C37 C38 C41 O6 -8.2(7) . . . . ?
C38 C39 C40 C35 -1.2(8) . . . . ?
C39 C38 C41 O5 -9.0(8) . . . . ?
C39 C38 C41 O6 171.5(5) . . . . ?
C40 C35 C36 C37 0.0(7) . . . . ?
C41 C38 C39 C40 -179.7(5) . . . . ?
C42 O6 C41 O5 0.2(8) . . . . ?
C42 O6 C41 C38 179.6(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_Zn4-1-48ClO4
_database_code_depnum_ccdc_archive 'CCDC 1540136'
_audit_update_record             
;
2017-04-26 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;
_audit_creation_date             2017-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C168 H144 N40 O24 Zn4, 8(Cl O4), 8(C2 H3 N)'
_chemical_formula_sum            'C184 H168 Cl8 N48 O56 Zn4'
_chemical_formula_weight         4492.73
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   24.8871(8)
_cell_length_b                   24.8871(8)
_cell_length_c                   34.3819(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21295.0(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.97
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    2.199
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0894 before and 0.0736 after correction. The Ratio of minimum to maximum transmission is 0.8195. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9248
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            84206
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.513
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7952
_reflns_number_total             9768
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.35A (2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         9768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0477
_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)+(0.0904P)²+28.8792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1479
_refine_special_details          
;
SQUEEZE was used to account for poorly localised electron density beyond
the well-defined acetonitrile molecules within the unit cell; the residual
density could not be modelled without invoking at least 6 unique orientations
of acetonitrile molecules at low occupancy and introducting redundant
parameters. This electron density corresponds to approximately 1.66 additional
MeCN molecules per zinc ion as discussed in the text.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O12(0.5) O13(0.5) O14(0.5) O15(0.5) O16(0.5) O17(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C18(H18A,H18B), C25(H25A,H25B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), N5(H5), C5(H5A), N6(H6), C7(H7), C8(H8), C10(H10), C13(H13), C14(H14),
  C15(H15), C20(H20), C21(H21), C22(H22), C24(H24), C28(H28), C29(H29),
 C30(H30), C33(H33), C36(H36), C37(H37), C39(H39), C40(H40)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C)
;
_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
Zn1 Zn 1.03325(2) 0.08947(2) 0.75689(2) 0.03018(12) Uani 1 1 d . . . . .
C1 C 0.85163(17) 0.45702(15) 0.89664(12) 0.0617(10) Uani 1 1 d . . . . .
H1A H 0.8752 0.4820 0.8827 0.093 Uiso 1 1 calc GR . . . .
H1B H 0.8547 0.4633 0.9247 0.093 Uiso 1 1 calc GR . . . .
H1C H 0.8144 0.4627 0.8884 0.093 Uiso 1 1 calc GR . . . .
N1 N 0.93681(9) 0.12978(10) 0.85562(7) 0.0349(5) Uani 1 1 d . . . . .
O1 O 0.80228(10) 0.37356(11) 0.92817(9) 0.0657(7) Uani 1 1 d . . . . .
O2 O 0.86747(10) 0.40209(10) 0.88790(7) 0.0520(6) Uani 1 1 d . . . . .
C2 C 0.83966(13) 0.36448(15) 0.90673(10) 0.0482(8) Uani 1 1 d . . . . .
N2 N 0.98633(10) 0.12972(10) 0.84004(7) 0.0363(5) Uani 1 1 d . . . . .
N3 N 0.98115(9) 0.10809(9) 0.80558(6) 0.0317(5) Uani 1 1 d . . . . .
C3 C 0.86146(12) 0.30935(13) 0.90041(10) 0.0438(7) Uani 1 1 d . . . . .
O3 O 1.04499(7) 0.06793(8) 0.69738(5) 0.0331(4) Uani 1 1 d . . . . .
C4 C 0.90203(13) 0.29866(13) 0.87381(9) 0.0435(7) Uani 1 1 d . . . . .
H4 H 0.9156 0.3265 0.8577 0.052 Uiso 1 1 calc R . . . .
N4 N 0.95675(9) 0.06902(9) 0.73714(6) 0.0292(5) Uani 1 1 d . . . . .
O4 O 0.92309(7) 0.19675(7) 0.50359(6) 0.0337(4) Uani 1 1 d . . . . .
N5 N 1.00564(9) 0.03643(9) 0.64300(7) 0.0335(5) Uani 1 1 d . . . . .
H5 H 0.9761 0.0242 0.6321 0.040 Uiso 1 1 calc R . . . .
O5 O 0.47318(11) 0.05138(12) 0.56198(8) 0.0615(7) Uani 1 1 d . . . . .
C5 C 0.92260(13) 0.24711(13) 0.87097(9) 0.0436(7) Uani 1 1 d . . . . .
H5A H 0.9501 0.2395 0.8526 0.052 Uiso 1 1 calc R . . . .
C6 C 0.90334(12) 0.20645(13) 0.89478(9) 0.0385(6) Uani 1 1 d . . . . .
O6 O 0.43597(10) 0.03236(10) 0.50456(7) 0.0532(6) Uani 1 1 d . . . . .
N6 N 0.98658(9) 0.13362(10) 0.49252(7) 0.0347(5) Uani 1 1 d . . . . .
H6 H 0.9930 0.1008 0.4842 0.042 Uiso 1 1 calc R . . . .
C7 C 0.86198(12) 0.21717(14) 0.92059(9) 0.0447(7) Uani 1 1 d . . . . .
H7 H 0.8479 0.1893 0.9365 0.054 Uiso 1 1 calc R . . . .
N7 N 0.84669(9) 0.13849(9) 0.47327(6) 0.0299(5) Uani 1 1 d . . . . .
C8 C 0.84131(13) 0.26837(14) 0.92319(10) 0.0483(8) Uani 1 1 d . . . . .
H8 H 0.8129 0.2756 0.9409 0.058 Uiso 1 1 calc R . . . .
N8 N 0.75720(9) 0.19544(9) 0.47241(7) 0.0340(5) Uani 1 1 d . . . . .
N9 N 0.70977(10) 0.21807(10) 0.46974(8) 0.0397(5) Uani 1 1 d . . . . .
C9 C 0.92846(13) 0.15146(13) 0.89490(8) 0.0412(7) Uani 1 1 d . . . . .
H9A H 0.9635 0.1533 0.9085 0.049 Uiso 1 1 calc R . . . .
H9B H 0.9051 0.1266 0.9097 0.049 Uiso 1 1 calc R . . . .
C10 C 0.90012(12) 0.10874(11) 0.83135(8) 0.0343(6) Uani 1 1 d . . . . .
H10 H 0.8626 0.1048 0.8356 0.041 Uiso 1 1 calc R . . . .
N10 N 0.67723(10) 0.18065(11) 0.45441(8) 0.0435(6) Uani 1 1 d . . . . .
C11 C 0.92871(10) 0.09441(10) 0.79923(8) 0.0298(5) Uani 1 1 d . . . . .
C12 C 0.91519(11) 0.06965(10) 0.76180(8) 0.0298(5) Uani 1 1 d . . . . .
C13 C 0.86568(11) 0.04798(11) 0.75151(8) 0.0350(6) Uani 1 1 d . . . . .
H13 H 0.8362 0.0486 0.7691 0.042 Uiso 1 1 calc R . . . .
C14 C 0.86074(12) 0.02564(12) 0.71504(9) 0.0388(6) Uani 1 1 d . . . . .
H14 H 0.8275 0.0100 0.7074 0.047 Uiso 1 1 calc R . . . .
C15 C 0.90397(12) 0.02565(12) 0.68912(9) 0.0372(6) Uani 1 1 d . . . . .
H15 H 0.9005 0.0109 0.6637 0.045 Uiso 1 1 calc R . . . .
C16 C 0.95170(11) 0.04770(10) 0.70155(8) 0.0313(5) Uani 1 1 d . . . . .
C17 C 1.00446(11) 0.05131(10) 0.67972(8) 0.0319(6) Uani 1 1 d . . . . .
C18 C 1.05519(12) 0.03972(11) 0.61977(8) 0.0353(6) Uani 1 1 d . . . . .
H18A H 1.0540 0.0124 0.5988 0.042 Uiso 1 1 calc R . . . .
H18B H 1.0865 0.0316 0.6366 0.042 Uiso 1 1 calc R . . . .
C19 C 1.06211(10) 0.09488(11) 0.60195(8) 0.0331(6) Uani 1 1 d . . . . .
C20 C 1.08209(11) 0.13735(12) 0.62416(8) 0.0359(6) Uani 1 1 d . . . . .
H20 H 1.0949 0.1310 0.6498 0.043 Uiso 1 1 calc R . . . .
C21 C 1.08311(12) 0.18879(12) 0.60870(9) 0.0386(6) Uani 1 1 d . . . . .
H21 H 1.0962 0.2178 0.6240 0.046 Uiso 1 1 calc R . . . .
C22 C 1.06520(11) 0.19833(12) 0.57107(9) 0.0364(6) Uani 1 1 d . . . . .
H22 H 1.0652 0.2339 0.5610 0.044 Uiso 1 1 calc R . . . .
C23 C 1.04724(10) 0.15611(12) 0.54812(8) 0.0335(6) Uani 1 1 d . . . . .
C24 C 1.04554(11) 0.10443(11) 0.56391(8) 0.0333(6) Uani 1 1 d . . . . .
H24 H 1.0329 0.0754 0.5485 0.040 Uiso 1 1 calc R . . . .
C25 C 1.03188(11) 0.16600(13) 0.50618(9) 0.0387(6) Uani 1 1 d . . . . .
H25A H 1.0228 0.2045 0.5030 0.046 Uiso 1 1 calc R . . . .
H25B H 1.0634 0.1584 0.4895 0.046 Uiso 1 1 calc R . . . .
C26 C 0.93672(11) 0.15115(11) 0.49204(7) 0.0309(5) Uani 1 1 d . . . . .
C27 C 0.89429(11) 0.11391(11) 0.47620(8) 0.0310(5) Uani 1 1 d . . . . .
C28 C 0.90062(12) 0.06050(12) 0.46592(9) 0.0382(6) Uani 1 1 d . . . . .
H28 H 0.9344 0.0432 0.4688 0.046 Uiso 1 1 calc R . . . .
C29 C 0.85667(13) 0.03290(12) 0.45140(9) 0.0410(7) Uani 1 1 d . . . . .
H29 H 0.8602 -0.0036 0.4438 0.049 Uiso 1 1 calc R . . . .
C30 C 0.80750(12) 0.05875(12) 0.44791(9) 0.0393(6) Uani 1 1 d . . . . .
H30 H 0.7770 0.0405 0.4379 0.047 Uiso 1 1 calc R . . . .
C31 C 0.80408(11) 0.11182(11) 0.45945(8) 0.0338(6) Uani 1 1 d . . . . .
C32 C 0.75491(11) 0.14417(12) 0.45910(8) 0.0359(6) Uani 1 1 d . . . . .
C33 C 0.70336(12) 0.13459(12) 0.44741(10) 0.0428(7) Uani 1 1 d . . . . .
H33 H 0.6892 0.1024 0.4367 0.051 Uiso 1 1 calc R . . . .
C34 C 0.62099(12) 0.19349(14) 0.44548(11) 0.0495(8) Uani 1 1 d . . . . .
H34A H 0.6152 0.1909 0.4171 0.059 Uiso 1 1 calc R . . . .
H34B H 0.6132 0.2309 0.4536 0.059 Uiso 1 1 calc R . . . .
C35 C 0.58311(13) 0.15570(13) 0.46609(11) 0.0476(8) Uani 1 1 d . . . . .
C36 C 0.54064(13) 0.13272(15) 0.44623(11) 0.0496(8) Uani 1 1 d . . . . .
H36 H 0.5360 0.1396 0.4193 0.060 Uiso 1 1 calc R . . . .
C37 C 0.50469(13) 0.09954(15) 0.46578(11) 0.0515(8) Uani 1 1 d . . . . .
H37 H 0.4756 0.0838 0.4520 0.062 Uiso 1 1 calc R . . . .
C38 C 0.51088(13) 0.08931(13) 0.50503(10) 0.0469(7) Uani 1 1 d . . . . .
C39 C 0.55415(14) 0.11197(14) 0.52498(11) 0.0498(8) Uani 1 1 d . . . . .
H39 H 0.5589 0.1050 0.5519 0.060 Uiso 1 1 calc R . . . .
C40 C 0.58998(14) 0.14450(15) 0.50538(11) 0.0531(8) Uani 1 1 d . . . . .
H40 H 0.6197 0.1594 0.5189 0.064 Uiso 1 1 calc R . . . .
C41 C 0.47243(13) 0.05598(14) 0.52736(10) 0.0479(8) Uani 1 1 d . . . . .
C42 C 0.39384(15) 0.00351(16) 0.52496(13) 0.0592(9) Uani 1 1 d . . . . .
H42A H 0.3690 -0.0123 0.5060 0.089 Uiso 1 1 calc GR . . . .
H42B H 0.3742 0.0284 0.5419 0.089 Uiso 1 1 calc GR . . . .
H42C H 0.4099 -0.0251 0.5407 0.089 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.72983(3) 0.31595(3) 0.69285(2) 0.03953(17) Uani 1 1 d . . . . .
O11 O 0.70795(10) 0.35825(11) 0.71517(8) 0.0598(7) Uani 1 1 d . . . . .
O12 O 0.7857(2) 0.3126(3) 0.70176(17) 0.0565(14) Uani 0.5 1 d . . P A 1
O13 O 0.7362(2) 0.27442(19) 0.72405(15) 0.0576(13) Uani 0.5 1 d . . P A 2
O14 O 0.7047(2) 0.2659(2) 0.69144(18) 0.0640(15) Uani 0.5 1 d . . P A 1
O15 O 0.6899(4) 0.2940(3) 0.6689(3) 0.133(4) Uani 0.5 1 d . . P A 2
O16 O 0.72763(19) 0.33784(19) 0.65279(13) 0.0469(10) Uani 0.5 1 d . . P A 1
O17 O 0.7789(4) 0.3210(3) 0.6765(3) 0.100(3) Uani 0.5 1 d . . P A 2
Cl1 Cl 0.77503(3) -0.04819(3) 0.63494(2) 0.04067(17) Uani 1 1 d . . . . .
O7 O 0.77307(9) -0.05954(10) 0.59407(7) 0.0502(5) Uani 1 1 d . . . . .
O8 O 0.78128(9) 0.00887(9) 0.64094(7) 0.0481(5) Uani 1 1 d . . . . .
O9 O 0.81996(9) -0.07572(9) 0.65236(7) 0.0468(5) Uani 1 1 d . . . . .
O10 O 0.72585(10) -0.06536(10) 0.65273(8) 0.0558(6) Uani 1 1 d . . . . .
N11 N 0.73148(13) 0.00436(14) 0.51436(10) 0.0587(8) Uani 1 1 d . . . . .
C43 C 0.80006(14) 0.06178(13) 0.55361(10) 0.0484(7) Uani 1 1 d . . . . .
H43A H 0.7986 0.0518 0.5812 0.073 Uiso 1 1 calc GR . . . .
H43B H 0.7915 0.1000 0.5508 0.073 Uiso 1 1 calc GR . . . .
H43C H 0.8362 0.0549 0.5435 0.073 Uiso 1 1 calc GR . . . .
C44 C 0.76128(14) 0.02996(13) 0.53191(11) 0.0478(7) Uani 1 1 d . . . . .
N12 N 0.70311(19) -0.29353(16) 0.63031(12) 0.0805(11) Uani 1 1 d . . . . .
C45 C 0.7330(2) -0.19614(18) 0.61494(13) 0.0719(11) Uani 1 1 d . . . . .
H45A H 0.7686 -0.1895 0.6260 0.108 Uiso 1 1 calc GR . . . .
H45B H 0.7071 -0.1708 0.6262 0.108 Uiso 1 1 calc GR . . . .
H45C H 0.7343 -0.1913 0.5867 0.108 Uiso 1 1 calc GR . . . .
C46 C 0.71668(18) -0.25014(18) 0.62370(12) 0.0633(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 2.167(2) . ?
Zn1 O3 2.1354(19) . ?
Zn1 N4 2.084(2) . ?
Zn1 O4 2.1699(19) 12_757 ?
Zn1 N7 2.072(2) 12_757 ?
Zn1 N8 2.231(2) 12_757 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O2 1.454(4) . ?
N1 N2 1.344(3) . ?
N1 C9 1.469(4) . ?
N1 C10 1.343(4) . ?
O1 C2 1.208(4) . ?
O2 C2 1.332(4) . ?
C2 C3 1.491(5) . ?
N2 N3 1.308(3) . ?
N3 C11 1.366(3) . ?
C3 C4 1.388(4) . ?
C3 C8 1.381(5) . ?
O3 C17 1.248(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(5) . ?
N4 C12 1.337(4) . ?
N4 C16 1.340(3) . ?
O4 Zn1 2.1700(19) 15_666 ?
O4 C26 1.249(3) . ?
N5 H5 0.8800 . ?
N5 C17 1.316(4) . ?
N5 C18 1.471(4) . ?
O5 C41 1.196(4) . ?
C5 H5A 0.9500 . ?
C5 C6 1.387(5) . ?
C6 C7 1.385(4) . ?
C6 C9 1.504(4) . ?
O6 C41 1.335(4) . ?
O6 C42 1.451(4) . ?
N6 H6 0.8800 . ?
N6 C25 1.463(4) . ?
N6 C26 1.316(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(5) . ?
N7 Zn1 2.072(2) 15_666 ?
N7 C27 1.337(3) . ?
N7 C31 1.338(4) . ?
C8 H8 0.9500 . ?
N8 Zn1 2.232(2) 15_666 ?
N8 N9 1.311(3) . ?
N8 C32 1.357(4) . ?
N9 N10 1.342(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.361(4) . ?
N10 C33 1.340(4) . ?
N10 C34 1.468(4) . ?
C11 C12 1.466(4) . ?
C12 C13 1.391(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(4) . ?
C16 C17 1.515(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.513(4) . ?
C19 C20 1.395(4) . ?
C19 C24 1.392(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(4) . ?
C23 C24 1.397(4) . ?
C23 C25 1.512(4) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.507(4) . ?
C27 C28 1.384(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(4) . ?
C31 C32 1.465(4) . ?
C32 C33 1.365(4) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.508(5) . ?
C35 C36 1.382(5) . ?
C35 C40 1.390(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(5) . ?
C38 C39 1.396(5) . ?
C38 C41 1.481(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(5) . ?
C40 H40 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Cl2 O11 1.412(2) . ?
Cl2 O12 1.427(5) . ?
Cl2 O13 1.498(5) . ?
Cl2 O14 1.394(5) . ?
Cl2 O15 1.403(7) . ?
Cl2 O16 1.482(4) . ?
Cl2 O17 1.351(7) . ?
Cl1 O7 1.434(2) . ?
Cl1 O8 1.443(2) . ?
Cl1 O9 1.442(2) . ?
Cl1 O10 1.433(2) . ?
N11 C44 1.149(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.454(5) . ?
N12 C46 1.154(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.435(6) . ?

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 Zn1 O4 93.47(8) . 12_757 ?
N3 Zn1 N8 95.28(9) . 12_757 ?
O3 Zn1 N3 151.12(8) . . ?
O3 Zn1 O4 92.87(7) . 12_757 ?
O3 Zn1 N8 92.45(8) . 12_757 ?
N4 Zn1 N3 75.97(9) . . ?
N4 Zn1 O3 75.61(8) . . ?
N4 Zn1 O4 112.93(8) . 12_757 ?
N4 Zn1 N8 95.56(8) . 12_757 ?
O4 Zn1 N8 151.45(8) 12_757 12_757 ?
N7 Zn1 N3 106.83(9) 12_757 . ?
N7 Zn1 O3 102.04(8) 12_757 . ?
N7 Zn1 N4 170.83(9) 12_757 . ?
N7 Zn1 O4 75.87(8) 12_757 12_757 ?
N7 Zn1 N8 75.58(9) 12_757 12_757 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
N2 N1 C9 119.8(2) . . ?
C10 N1 N2 112.0(2) . . ?
C10 N1 C9 128.2(2) . . ?
C2 O2 C1 114.8(3) . . ?
O1 C2 O2 124.4(3) . . ?
O1 C2 C3 122.8(4) . . ?
O2 C2 C3 112.8(3) . . ?
N3 N2 N1 105.7(2) . . ?
N2 N3 Zn1 136.78(18) . . ?
N2 N3 C11 110.0(2) . . ?
C11 N3 Zn1 113.25(17) . . ?
C4 C3 C2 122.5(3) . . ?
C8 C3 C2 117.7(3) . . ?
C8 C3 C4 119.8(3) . . ?
C17 O3 Zn1 116.04(17) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C12 N4 Zn1 119.81(18) . . ?
C12 N4 C16 120.7(2) . . ?
C16 N4 Zn1 118.69(18) . . ?
C26 O4 Zn1 114.58(17) . 15_666 ?
C17 N5 H5 119.2 . . ?
C17 N5 C18 121.6(2) . . ?
C18 N5 H5 119.2 . . ?
C4 C5 H5A 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C9 121.4(3) . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 C9 118.8(3) . . ?
C41 O6 C42 115.2(3) . . ?
C25 N6 H6 118.4 . . ?
C26 N6 H6 118.4 . . ?
C26 N6 C25 123.3(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C27 N7 Zn1 118.82(18) . 15_666 ?
C27 N7 C31 120.1(2) . . ?
C31 N7 Zn1 120.97(18) . 15_666 ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
N9 N8 Zn1 138.27(19) . 15_666 ?
N9 N8 C32 110.0(2) . . ?
C32 N8 Zn1 111.70(18) . 15_666 ?
N8 N9 N10 105.8(2) . . ?
N1 C9 C6 113.0(2) . . ?
N1 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C6 C9 H9A 109.0 . . ?
C6 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N1 C10 H10 127.7 . . ?
N1 C10 C11 104.5(2) . . ?
C11 C10 H10 127.7 . . ?
N9 N10 C34 120.4(3) . . ?
C33 N10 N9 111.8(2) . . ?
C33 N10 C34 127.7(3) . . ?
N3 C11 C12 117.7(2) . . ?
C10 C11 N3 107.7(2) . . ?
C10 C11 C12 134.6(3) . . ?
N4 C12 C11 112.6(2) . . ?
N4 C12 C13 121.3(3) . . ?
C13 C12 C11 126.1(2) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.8(3) . . ?
C14 C13 H13 121.1 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.8(3) . . ?
C16 C15 H15 121.1 . . ?
N4 C16 C15 121.5(3) . . ?
N4 C16 C17 110.3(2) . . ?
C15 C16 C17 128.1(3) . . ?
O3 C17 N5 122.8(3) . . ?
O3 C17 C16 118.6(2) . . ?
N5 C17 C16 118.6(2) . . ?
N5 C18 H18A 109.3 . . ?
N5 C18 H18B 109.3 . . ?
N5 C18 C19 111.4(2) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C20 C19 C18 120.4(3) . . ?
C24 C19 C18 120.1(3) . . ?
C24 C19 C20 119.4(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.1(3) . . ?
C22 C23 C25 120.0(3) . . ?
C24 C23 C25 120.9(3) . . ?
C19 C24 C23 120.9(3) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
N6 C25 C23 114.3(2) . . ?
N6 C25 H25A 108.7 . . ?
N6 C25 H25B 108.7 . . ?
C23 C25 H25A 108.7 . . ?
C23 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O4 C26 N6 123.6(3) . . ?
O4 C26 C27 118.9(2) . . ?
N6 C26 C27 117.5(2) . . ?
N7 C27 C26 111.5(2) . . ?
N7 C27 C28 121.4(3) . . ?
C28 C27 C26 127.1(3) . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.6(3) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.9 . . ?
C31 C30 C29 118.2(3) . . ?
C31 C30 H30 120.9 . . ?
N7 C31 C30 121.8(3) . . ?
N7 C31 C32 113.1(2) . . ?
C30 C31 C32 125.1(3) . . ?
N8 C32 C31 118.6(2) . . ?
N8 C32 C33 107.7(3) . . ?
C33 C32 C31 133.7(3) . . ?
N10 C33 C32 104.7(3) . . ?
N10 C33 H33 127.7 . . ?
C32 C33 H33 127.7 . . ?
N10 C34 H34A 109.4 . . ?
N10 C34 H34B 109.4 . . ?
N10 C34 C35 111.2(3) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 C40 119.4(3) . . ?
C40 C35 C34 120.3(3) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.9(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 119.4(3) . . ?
C37 C38 C41 122.5(3) . . ?
C39 C38 C41 118.0(3) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(3) . . ?
C40 C39 H39 120.2 . . ?
C35 C40 H40 119.6 . . ?
C39 C40 C35 120.9(3) . . ?
C39 C40 H40 119.6 . . ?
O5 C41 O6 123.5(3) . . ?
O5 C41 C38 124.0(3) . . ?
O6 C41 C38 112.4(3) . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O11 Cl2 O12 107.6(3) . . ?
O11 Cl2 O13 99.6(2) . . ?
O11 Cl2 O16 102.5(2) . . ?
O12 Cl2 O16 104.9(3) . . ?
O14 Cl2 O11 120.8(3) . . ?
O14 Cl2 O12 113.1(4) . . ?
O14 Cl2 O16 106.2(3) . . ?
O15 Cl2 O11 109.7(4) . . ?
O15 Cl2 O13 103.1(5) . . ?
O17 Cl2 O11 120.4(3) . . ?
O17 Cl2 O13 105.5(5) . . ?
O17 Cl2 O15 115.7(7) . . ?
O7 Cl1 O8 109.72(14) . . ?
O7 Cl1 O9 109.87(13) . . ?
O9 Cl1 O8 108.95(14) . . ?
O10 Cl1 O7 109.30(16) . . ?
O10 Cl1 O8 108.92(15) . . ?
O10 Cl1 O9 110.07(15) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
N11 C44 C43 178.6(4) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
N12 C46 C45 179.1(6) . . ?

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
Zn1 N3 C11 C10 -179.05(17) . . . . ?
Zn1 N3 C11 C12 0.3(3) . . . . ?
Zn1 O3 C17 N5 -179.8(2) . . . . ?
Zn1 O3 C17 C16 -0.2(3) . . . . ?
Zn1 N4 C12 C11 10.0(3) . . . . ?
Zn1 N4 C12 C13 -169.3(2) . . . . ?
Zn1 N4 C16 C15 169.7(2) . . . . ?
Zn1 N4 C16 C17 -9.4(3) . . . . ?
Zn1 O4 C26 N6 173.6(2) 15_666 . . . ?
Zn1 O4 C26 C27 -5.7(3) 15_666 . . . ?
Zn1 N7 C27 C26 -3.6(3) 15_666 . . . ?
Zn1 N7 C27 C28 175.5(2) 15_666 . . . ?
Zn1 N7 C31 C30 -176.7(2) 15_666 . . . ?
Zn1 N7 C31 C32 1.8(3) 15_666 . . . ?
Zn1 N8 N9 N10 -179.2(2) 15_666 . . . ?
Zn1 N8 C32 C31 -1.0(3) 15_666 . . . ?
Zn1 N8 C32 C33 179.5(2) 15_666 . . . ?
C1 O2 C2 O1 3.4(5) . . . . ?
C1 O2 C2 C3 -173.3(3) . . . . ?
N1 N2 N3 Zn1 179.3(2) . . . . ?
N1 N2 N3 C11 0.0(3) . . . . ?
N1 C10 C11 N3 -0.7(3) . . . . ?
N1 C10 C11 C12 -179.8(3) . . . . ?
O1 C2 C3 C4 175.6(3) . . . . ?
O1 C2 C3 C8 -6.8(5) . . . . ?
O2 C2 C3 C4 -7.6(4) . . . . ?
O2 C2 C3 C8 170.0(3) . . . . ?
C2 C3 C4 C5 176.3(3) . . . . ?
C2 C3 C8 C7 -175.9(3) . . . . ?
N2 N1 C9 C6 103.5(3) . . . . ?
N2 N1 C10 C11 0.7(3) . . . . ?
N2 N3 C11 C10 0.5(3) . . . . ?
N2 N3 C11 C12 179.8(2) . . . . ?
N3 C11 C12 N4 -6.4(3) . . . . ?
N3 C11 C12 C13 172.8(3) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C3 C8 C7 1.7(5) . . . . ?
C4 C5 C6 C7 2.2(5) . . . . ?
C4 C5 C6 C9 -174.2(3) . . . . ?
N4 C12 C13 C14 0.2(4) . . . . ?
N4 C16 C17 O3 6.2(3) . . . . ?
N4 C16 C17 N5 -174.3(2) . . . . ?
O4 C26 C27 N7 6.3(3) . . . . ?
O4 C26 C27 C28 -172.8(3) . . . . ?
N5 C18 C19 C20 79.9(3) . . . . ?
N5 C18 C19 C24 -96.3(3) . . . . ?
C5 C6 C7 C8 -1.8(5) . . . . ?
C5 C6 C9 N1 -47.9(4) . . . . ?
C6 C7 C8 C3 -0.2(5) . . . . ?
N6 C26 C27 N7 -173.0(2) . . . . ?
N6 C26 C27 C28 7.9(4) . . . . ?
C7 C6 C9 N1 135.6(3) . . . . ?
N7 C27 C28 C29 1.7(4) . . . . ?
N7 C31 C32 N8 -0.4(4) . . . . ?
N7 C31 C32 C33 178.9(3) . . . . ?
C8 C3 C4 C5 -1.3(5) . . . . ?
N8 N9 N10 C33 0.1(4) . . . . ?
N8 N9 N10 C34 -176.9(3) . . . . ?
N8 C32 C33 N10 -0.2(4) . . . . ?
N9 N8 C32 C31 179.8(3) . . . . ?
N9 N8 C32 C33 0.3(3) . . . . ?
N9 N10 C33 C32 0.0(4) . . . . ?
N9 N10 C34 C35 -123.4(3) . . . . ?
C9 N1 N2 N3 179.7(2) . . . . ?
C9 N1 C10 C11 -179.4(3) . . . . ?
C9 C6 C7 C8 174.8(3) . . . . ?
C10 N1 N2 N3 -0.4(3) . . . . ?
C10 N1 C9 C6 -76.3(4) . . . . ?
C10 C11 C12 N4 172.7(3) . . . . ?
C10 C11 C12 C13 -8.0(5) . . . . ?
N10 C34 C35 C36 -134.1(3) . . . . ?
N10 C34 C35 C40 47.2(4) . . . . ?
C11 C12 C13 C14 -179.1(3) . . . . ?
C12 N4 C16 C15 -0.2(4) . . . . ?
C12 N4 C16 C17 -179.2(2) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C13 C14 C15 C16 1.3(4) . . . . ?
C14 C15 C16 N4 -0.7(4) . . . . ?
C14 C15 C16 C17 178.2(3) . . . . ?
C15 C16 C17 O3 -172.8(3) . . . . ?
C15 C16 C17 N5 6.8(4) . . . . ?
C16 N4 C12 C11 179.8(2) . . . . ?
C16 N4 C12 C13 0.5(4) . . . . ?
C17 N5 C18 C19 -86.0(3) . . . . ?
C18 N5 C17 O3 -1.5(4) . . . . ?
C18 N5 C17 C16 178.9(2) . . . . ?
C18 C19 C20 C21 -173.5(3) . . . . ?
C18 C19 C24 C23 174.3(2) . . . . ?
C19 C20 C21 C22 -1.0(4) . . . . ?
C20 C19 C24 C23 -1.8(4) . . . . ?
C20 C21 C22 C23 -1.6(4) . . . . ?
C21 C22 C23 C24 2.4(4) . . . . ?
C21 C22 C23 C25 -175.2(3) . . . . ?
C22 C23 C24 C19 -0.7(4) . . . . ?
C22 C23 C25 N6 -144.4(3) . . . . ?
C24 C19 C20 C21 2.7(4) . . . . ?
C24 C23 C25 N6 38.0(4) . . . . ?
C25 N6 C26 O4 -0.9(4) . . . . ?
C25 N6 C26 C27 178.4(2) . . . . ?
C25 C23 C24 C19 176.9(2) . . . . ?
C26 N6 C25 C23 95.9(3) . . . . ?
C26 C27 C28 C29 -179.3(3) . . . . ?
C27 N7 C31 C30 0.1(4) . . . . ?
C27 N7 C31 C32 178.6(2) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 N7 0.8(4) . . . . ?
C29 C30 C31 C32 -177.5(3) . . . . ?
C30 C31 C32 N8 178.0(3) . . . . ?
C30 C31 C32 C33 -2.6(6) . . . . ?
C31 N7 C27 C26 179.5(2) . . . . ?
C31 N7 C27 C28 -1.3(4) . . . . ?
C31 C32 C33 N10 -179.5(3) . . . . ?
C32 N8 N9 N10 -0.2(3) . . . . ?
C33 N10 C34 C35 60.1(5) . . . . ?
C34 N10 C33 C32 176.7(3) . . . . ?
C34 C35 C36 C37 -177.5(3) . . . . ?
C34 C35 C40 C39 177.0(3) . . . . ?
C35 C36 C37 C38 0.1(5) . . . . ?
C36 C35 C40 C39 -1.8(5) . . . . ?
C36 C37 C38 C39 -0.9(5) . . . . ?
C36 C37 C38 C41 177.6(3) . . . . ?
C37 C38 C39 C40 0.4(5) . . . . ?
C37 C38 C41 O5 -171.1(4) . . . . ?
C37 C38 C41 O6 7.6(5) . . . . ?
C38 C39 C40 C35 1.0(5) . . . . ?
C39 C38 C41 O5 7.4(5) . . . . ?
C39 C38 C41 O6 -173.9(3) . . . . ?
C40 C35 C36 C37 1.2(5) . . . . ?
C41 C38 C39 C40 -178.2(3) . . . . ?
C42 O6 C41 O5 4.7(5) . . . . ?
C42 O6 C41 C38 -174.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
