# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ik_msd_r2_0m
_database_code_depnum_ccdc_archive 'CCDC 1043398'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;
_audit_creation_date             2014-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014/6
_chemical_name_common            'Copper NOTI-Me complex tetrafluoroborate'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H33 Cu1 N9, 2(B1 F4)'
_chemical_formula_sum            'C21 H33 B2 Cu F8 N9'
_chemical_formula_weight         648.72
_chemical_absolute_configuration ad
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   11.0381(2)
_cell_length_b                   11.0381(2)
_cell_length_c                   13.1020(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1382.47(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6072
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      24.613
_cell_measurement_theta_min      2.638
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0890 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.8869.
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12448
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.785
_diffrn_reflns_theta_min         2.130
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle fixed chi diffractometer'
_diffrn_measurement_device_type  'Bruker Apex-II Quazar'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                1496
_reflns_number_total             1588
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 666 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1588
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1049P)²+2.8281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1713
_refine_special_details          
'Triazacyclononane backbone disordered about 3-fold axis (60:40 ratio). One tetrafluoroborate anion is disordered about 3-fold axis (disorder not modeled), the other is disordered about the 63 axis (70:30 ratio).'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F4-B2 = F4-B2A
 1.325 with sigma of 0.02
 F5-B2A = F3-B2
 1.325 with sigma of 0.02
 F2-B1
 1.325 with sigma of 0.02
 F2-B1 = F1-B1
 1.325 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=FVAR(1)
 Sof(F5)=Sof(B2A)=0.33333*(1-FVAR(3))
 Sof(F3)=Sof(B2)=0.33333*FVAR(3)
 Fixed X: B2(0) B2A(0)
 Fixed Y: B2(0) B2A(0)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C1A(H1AA,H1AB), C2A(H2AA,H2AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_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
Cu1 Cu 0.3333 0.6667 0.72093(12) 0.0306(5) Uani 1 3 d S TU P A .
N3 N 0.5153(8) 0.7409(8) 0.8025(6) 0.0407(17) Uani 1 1 d . U . . .
C1 C 0.6039(9) 0.7083(9) 0.7631(7) 0.0355(18) Uani 1 1 d . U . . .
C3 C 0.5647(15) 0.7991(13) 0.8972(9) 0.055(3) Uani 1 1 d . U . . .
H3 H 0.5204 0.8324 0.9423 0.066 Uiso 1 1 calc R . . . .
N4 N 0.7124(8) 0.7471(8) 0.8270(6) 0.0425(17) Uani 1 1 d . U . . .
C5 C 0.6808(13) 0.8014(11) 0.9149(9) 0.054(2) Uani 1 1 d . U . . .
H5 H 0.7351 0.8333 0.9755 0.065 Uiso 1 1 calc R . . . .
C7 C 0.8347(10) 0.7331(12) 0.8109(9) 0.057(3) Uani 1 1 d . U . . .
H7A H 0.8094 0.6351 0.8201 0.085 Uiso 1 1 calc GR . . . .
H7B H 0.9074 0.7915 0.8602 0.085 Uiso 1 1 calc GR . . . .
H7C H 0.8700 0.7631 0.7415 0.085 Uiso 1 1 calc GR . . . .
C6 C 0.5811(12) 0.6367(13) 0.6643(7) 0.047(2) Uani 1 1 d . U . . .
H6A H 0.5508 0.5367 0.6752 0.057 Uiso 1 1 calc R . . . .
H6B H 0.6690 0.6798 0.6243 0.057 Uiso 1 1 calc R . . . .
N1B N 0.4717(9) 0.6501(11) 0.6088(7) 0.0485(19) Uani 1 1 d . U . . .
C1A C 0.4079(17) 0.5611(19) 0.5256(12) 0.035(4) Uani 0.60(3) 1 d . U . A 1
H1AA H 0.4628 0.5173 0.5035 0.042 Uiso 0.60(3) 1 calc R . . A 1
H1AB H 0.3985 0.6130 0.4674 0.042 Uiso 0.60(3) 1 calc R . . A 1
C2A C 0.5466(18) 0.814(3) 0.5642(14) 0.036(4) Uani 0.60(3) 1 d . U . A 1
H2AA H 0.6012 0.8805 0.6193 0.043 Uiso 0.60(3) 1 calc R . . A 1
H2AB H 0.6118 0.8259 0.5082 0.043 Uiso 0.60(3) 1 calc R . . A 1
C1B C 0.359(4) 0.487(4) 0.569(2) 0.047(6) Uani 0.40(3) 1 d . U . A 2
H1BA H 0.3986 0.4617 0.5109 0.056 Uiso 0.40(3) 1 calc R . . A 2
H1BB H 0.3405 0.4194 0.6253 0.056 Uiso 0.40(3) 1 calc R . . A 2
C2B C 0.520(3) 0.740(4) 0.5372(19) 0.036(5) Uani 0.40(3) 1 d . U . A 2
H2BA H 0.4635 0.6996 0.4745 0.043 Uiso 0.40(3) 1 calc R . . A 2
H2BB H 0.6175 0.7659 0.5223 0.043 Uiso 0.40(3) 1 calc R . . A 2
F3 F 0.0000 0.0000 -0.0235(12) 0.047(3) Uani 0.72(2) 3 d DS TU P B 1
F4 F 0.1358(6) 0.0628(8) 0.1089(6) 0.073(2) Uani 1 1 d D U . . .
F1 F 0.7694(13) 0.4550(13) 0.6484(11) 0.138(4) Uani 1 1 d D U . . .
B1 B 0.6667 0.3333 0.683(2) 0.067(6) Uani 1 3 d DS TU P . .
B2 B 0.0000 0.0000 0.0799(16) 0.033(4) Uani 0.72(2) 3 d DS TU P B 1
F2 F 0.6667 0.3333 0.7849(19) 0.187(12) Uani 1 3 d DS TU P . .
F5 F 0.0000 0.0000 0.220(3) 0.048(8) Uani 0.28(2) 3 d DS TU P B 2
B2A B 0.0000 0.0000 0.117(4) 0.036(7) Uani 0.28(2) 3 d DS TU P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.049(8) 2_665 ?
Cu1 N3 2.049(8) 3_565 ?
Cu1 N3 2.049(8) . ?
Cu1 N1B 2.191(8) 2_665 ?
Cu1 N1B 2.191(8) . ?
Cu1 N1B 2.191(8) 3_565 ?
N3 C1 1.306(12) . ?
N3 C3 1.379(14) . ?
C1 N4 1.344(11) . ?
C1 C6 1.471(13) . ?
C3 H3 0.9500 . ?
C3 C5 1.290(18) . ?
N4 C5 1.420(15) . ?
N4 C7 1.449(13) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N1B 1.480(12) . ?
N1B C1A 1.399(17) . ?
N1B C2A 1.68(2) . ?
N1B C1B 1.68(4) . ?
N1B C2B 1.27(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.49(3) 3_565 ?
C2A C1A 1.49(3) 2_665 ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.55(4) 3_565 ?
C2B C1B 1.55(4) 2_665 ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
F3 B2 1.35(2) . ?
F4 B2 1.354(8) . ?
F4 B2A 1.304(7) . ?
F1 B1 1.330(14) . ?
B1 F1 1.330(14) 3_665 ?
B1 F1 1.330(14) 2_655 ?
B1 F2 1.338(19) . ?
B2 F4 1.354(8) 3 ?
B2 F4 1.354(8) 2 ?
F5 B2A 1.34(3) . ?
B2A F4 1.304(7) 3 ?
B2A F4 1.304(7) 2 ?

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 Cu1 N3 95.3(3) 2_665 3_565 ?
N3 Cu1 N3 95.3(3) 2_665 . ?
N3 Cu1 N3 95.3(3) 3_565 . ?
N3 Cu1 N1B 110.8(3) 2_665 3_565 ?
N3 Cu1 N1B 110.8(3) 3_565 . ?
N3 Cu1 N1B 78.4(3) . . ?
N3 Cu1 N1B 78.4(3) 3_565 3_565 ?
N3 Cu1 N1B 78.4(3) 2_665 2_665 ?
N3 Cu1 N1B 110.8(3) . 2_665 ?
N3 Cu1 N1B 153.5(3) . 3_565 ?
N3 Cu1 N1B 153.5(3) 3_565 2_665 ?
N3 Cu1 N1B 153.5(3) 2_665 . ?
N1B Cu1 N1B 80.0(3) 2_665 . ?
N1B Cu1 N1B 80.0(3) 2_665 3_565 ?
N1B Cu1 N1B 80.0(3) 3_565 . ?
C1 N3 Cu1 113.8(6) . . ?
C1 N3 C3 107.9(10) . . ?
C3 N3 Cu1 137.4(8) . . ?
N3 C1 N4 109.7(9) . . ?
N3 C1 C6 123.1(9) . . ?
N4 C1 C6 127.2(9) . . ?
N3 C3 H3 125.4 . . ?
C5 C3 N3 109.2(12) . . ?
C5 C3 H3 125.4 . . ?
C1 N4 C5 105.8(8) . . ?
C1 N4 C7 127.2(9) . . ?
C5 N4 C7 127.0(9) . . ?
C3 C5 N4 107.3(10) . . ?
C3 C5 H5 126.4 . . ?
N4 C5 H5 126.4 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C6 H6A 110.1 . . ?
C1 C6 H6B 110.1 . . ?
C1 C6 N1B 107.9(8) . . ?
H6A C6 H6B 108.4 . . ?
N1B C6 H6A 110.1 . . ?
N1B C6 H6B 110.1 . . ?
C6 N1B Cu1 108.5(6) . . ?
C6 N1B C2A 107.1(10) . . ?
C6 N1B C1B 104.4(13) . . ?
C1A N1B Cu1 117.0(8) . . ?
C1A N1B C6 117.5(10) . . ?
C1A N1B C2A 106.9(11) . . ?
C2A N1B Cu1 97.6(9) . . ?
C1B N1B Cu1 97.0(12) . . ?
C2B N1B Cu1 117.7(12) . . ?
C2B N1B C6 113.5(13) . . ?
C2B N1B C1B 114.0(19) . . ?
N1B C1A H1AA 110.8 . . ?
N1B C1A H1AB 110.8 . . ?
N1B C1A C2A 104.7(13) . 3_565 ?
H1AA C1A H1AB 108.9 . . ?
C2A C1A H1AA 110.8 3_565 . ?
C2A C1A H1AB 110.8 3_565 . ?
N1B C2A H2AA 109.5 . . ?
N1B C2A H2AB 109.5 . . ?
C1A C2A N1B 110.9(12) 2_665 . ?
C1A C2A H2AA 109.5 2_665 . ?
C1A C2A H2AB 109.5 2_665 . ?
H2AA C2A H2AB 108.1 . . ?
N1B C1B H1BA 110.0 . . ?
N1B C1B H1BB 110.0 . . ?
H1BA C1B H1BB 108.4 . . ?
C2B C1B N1B 108(2) 3_565 . ?
C2B C1B H1BA 110.0 3_565 . ?
C2B C1B H1BB 110.0 3_565 . ?
N1B C2B C1B 110(2) . 2_665 ?
N1B C2B H2BA 109.8 . . ?
N1B C2B H2BB 109.8 . . ?
C1B C2B H2BA 109.8 2_665 . ?
C1B C2B H2BB 109.8 2_665 . ?
H2BA C2B H2BB 108.2 . . ?
F1 B1 F1 109.2(12) 3_665 . ?
F1 B1 F1 109.2(12) 3_665 2_655 ?
F1 B1 F1 109.2(12) . 2_655 ?
F1 B1 F2 109.8(12) . . ?
F1 B1 F2 109.8(12) 2_655 . ?
F1 B1 F2 109.8(12) 3_665 . ?
F4 B2 F3 106.3(9) 3 . ?
F4 B2 F3 106.3(9) 2 . ?
F4 B2 F3 106.3(9) . . ?
F4 B2 F4 112.5(8) 3 2 ?
F4 B2 F4 112.5(8) 2 . ?
F4 B2 F4 112.5(8) 3 . ?
F4 B2A F4 119.3(6) 2 . ?
F4 B2A F4 119.3(6) 3 . ?
F4 B2A F4 119.3(6) 3 2 ?
F4 B2A F5 95(2) 3 . ?
F4 B2A F5 95(2) 2 . ?
F4 B2A F5 95(2) . . ?

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 N3 C1 N4 -173.1(6) . . . . ?
Cu1 N3 C1 C6 5.5(11) . . . . ?
Cu1 N3 C3 C5 167.7(8) . . . . ?
Cu1 N1B C1A C2A -27.5(18) . . . 3_565 ?
Cu1 N1B C2A C1A -56.4(15) . . . 2_665 ?
Cu1 N1B C1B C2B 53(2) . . . 3_565 ?
Cu1 N1B C2B C1B 21(3) . . . 2_665 ?
N3 C1 N4 C5 3.2(10) . . . . ?
N3 C1 N4 C7 -178.3(9) . . . . ?
N3 C1 C6 N1B 17.0(13) . . . . ?
N3 C3 C5 N4 2.2(13) . . . . ?
C1 N3 C3 C5 -0.2(13) . . . . ?
C1 N4 C5 C3 -3.3(11) . . . . ?
C1 C6 N1B Cu1 -28.6(10) . . . . ?
C1 C6 N1B C1A -164.1(11) . . . . ?
C1 C6 N1B C2A 75.8(12) . . . . ?
C1 C6 N1B C1B -131.1(14) . . . . ?
C1 C6 N1B C2B 104.2(17) . . . . ?
C3 N3 C1 N4 -2.0(11) . . . . ?
C3 N3 C1 C6 176.6(10) . . . . ?
N4 C1 C6 N1B -164.6(9) . . . . ?
C7 N4 C5 C3 178.3(9) . . . . ?
C6 C1 N4 C5 -175.3(9) . . . . ?
C6 C1 N4 C7 3.1(14) . . . . ?
C6 N1B C1A C2A 104.2(15) . . . 3_565 ?
C6 N1B C2A C1A -168.4(13) . . . 2_665 ?
C6 N1B C1B C2B 164.4(19) . . . 3_565 ?
C6 N1B C2B C1B -107(2) . . . 2_665 ?
C1A N1B C2A C1A 64.8(18) . . . 2_665 ?
C2A N1B C1A C2A -135.5(13) . . . 3_565 ?
C1B N1B C2B C1B 134(2) . . . 2_665 ?
C2B N1B C1B C2B -71(3) . . . 3_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_klinik_mb01_0m
_database_code_depnum_ccdc_archive 'CCDC 1043399'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;
_audit_creation_date             2014-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014/6
_chemical_name_common            'Copper NOTI complex perchlorate'
_chemical_formula_moiety         'C18 H28 Cu N9, 3(Cl O4), H2 O, 0.3(O)'
_chemical_formula_sum            'C18 H30 Cl3 Cu N9 O13.30'
_chemical_formula_weight         755.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.8317(3)
_cell_length_b                   13.3857(3)
_cell_length_c                   36.8172(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5830.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9513
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0884 before and 0.0463 after correction.
The Ratio of minimum to maximum transmission is 0.8197.
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3099
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            61849
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.065
_diffrn_reflns_theta_min         2.046
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_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 fixed chi diffractometer'
_diffrn_measurement_device_type  'Bruker Apex-II Quazar'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5674
_reflns_number_total             7053
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7053
_refine_ls_number_restraints     680
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.114
_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)+(0.0362P)²+15.0324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1211
_refine_special_details          
;
70:30 disorder in imidazolium group, two perchlorate anions and one water site.
Second water site only identified in minor domain (hydrogen atoms of this water
site were not found on the difference Fourier map and have not been assigned in
the model).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N5-H5
 0.88 with sigma of 0.02
 N7-H7
 0.88 with sigma of 0.02
 N9B-H9B
 0.91 with sigma of 0.02
 N9A-H9A
 0.91 with sigma of 0.02
 C16A-C15 \\sim C16B-C15
 with sigma of 0.02
 Cl1A-O1A \\sim Cl1A-O4A \\sim Cl1A-O2A \\sim Cl1A-O3A \\sim Cl1B_$1-O4B_$1
\\sim Cl1B_$1-O2B_$1 ~
 Cl1B_$1-O3B_$1 \\sim Cl1B_$1-O1B_$1
 with sigma of 0.02
 Cl3-O9 \\sim Cl3-O10 \\sim Cl3-O12
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl1B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=Sof(O9)=Sof(O10)=Sof(N8B)=
 Sof(H8B)=Sof(N9B)=Sof(H9B)=Sof(H15C)=Sof(H15D)=Sof(C16B)=Sof(C17B)=Sof(H17B)=
 Sof(C18B)=Sof(H18B)=Sof(O13B)=Sof(H13C)=Sof(H13D)=Sof(O11)=Sof(O4)=Sof(O13)=1-
 FVAR(1)
 Sof(Cl1A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O12)=Sof(O13A)=Sof(H13A)=
 Sof(H13B)=Sof(N8A)=Sof(H8A)=Sof(N9A)=Sof(H9A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(O3)=Sof(O1)=Sof(O2)=FVAR(1)
6.a Free rotating group:
 O13A(H13A,H13B), O13B(H13C,H13D)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C11(H11A,H11B), C15(H15A,H15B), C15(H15C,H15D)
6.c Aromatic/amide H refined with riding coordinates:
 N8A(H8A), N8B(H8B), C9(H9), C10(H10), C13(H13), C14(H14), C17A(H17A),
 C17B(H17B), C18A(H18A), C18B(H18B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.54456(3) 0.17235(3) 0.34766(2) 0.01912(10) Uani 1 1 d . U . . .
Cl1A Cl 0.37590(15) 0.12976(10) 0.53002(4) 0.0354(4) Uani 0.696(3) 1 d D U P A
1
Cl1B Cl 0.7877(3) 0.3942(3) 0.47404(9) 0.0461(11) Uani 0.304(3) 1 d D U P A 2
Cl2 Cl 0.50595(6) 0.07917(6) 0.24519(2) 0.02190(16) Uani 1 1 d . U . . .
Cl3 Cl 0.43743(7) 0.58005(7) 0.38865(2) 0.0332(2) Uani 1 1 d D U . . .
O1A O 0.4848(5) 0.1489(4) 0.51516(15) 0.0707(15) Uani 0.696(3) 1 d D U P A 1
O1B O 0.8461(10) 0.4658(9) 0.4958(3) 0.064(3) Uani 0.304(3) 1 d D U P A 2
O2A O 0.3695(7) 0.1702(5) 0.56555(13) 0.071(2) Uani 0.696(3) 1 d D U P A 1
O2B O 0.7168(8) 0.4469(6) 0.4502(2) 0.040(2) Uani 0.304(3) 1 d D U P A 2
O3A O 0.2951(5) 0.1766(4) 0.50635(13) 0.0530(12) Uani 0.696(3) 1 d D U P A 1
O3B O 0.7219(10) 0.3303(9) 0.4968(3) 0.054(3) Uani 0.304(3) 1 d D U P A 2
O4A O 0.3571(6) 0.0262(3) 0.53131(15) 0.087(2) Uani 0.696(3) 1 d D U P A 1
O4B O 0.8598(11) 0.3356(11) 0.4511(4) 0.060(3) Uani 0.304(3) 1 d D U P A 2
O5 O 0.5586(2) 0.02018(19) 0.21736(7) 0.0387(6) Uani 1 1 d . U . . .
O6 O 0.5624(2) 0.06413(19) 0.27890(6) 0.0315(5) Uani 1 1 d . U . . .
O7 O 0.5156(2) 0.18372(18) 0.23553(7) 0.0324(6) Uani 1 1 d . U . . .
O8 O 0.38850(19) 0.05353(18) 0.24834(6) 0.0286(5) Uani 1 1 d . U . . .
O9 O 0.475(4) 0.6738(17) 0.3746(7) 0.033(4) Uani 0.304(3) 1 d D U P A 2
O10 O 0.5399(19) 0.549(3) 0.4069(11) 0.033(4) Uani 0.304(3) 1 d D U P A 2
O12 O 0.4070(11) 0.5043(11) 0.3625(3) 0.044(2) Uani 0.696(3) 1 d D U P A 1
O13A O 0.1832(11) 0.3267(5) 0.4296(3) 0.083(3) Uani 0.696(3) 1 d . U P A 1
H13A H 0.1588 0.3327 0.4518 0.124 Uiso 0.696(3) 1 d G . P A 1
H13B H 0.1558 0.2724 0.4200 0.124 Uiso 0.696(3) 1 d G . P A 1
N0AA N 0.6909(2) 0.1041(2) 0.36229(7) 0.0274(6) Uani 1 1 d . U . . .
N2 N 0.4670(2) 0.0401(2) 0.36277(7) 0.0216(5) Uani 1 1 d . U . . .
N3 N 0.5316(3) 0.2096(2) 0.40693(7) 0.0301(6) Uani 1 1 d . U . . .
N4 N 0.6473(2) 0.2625(2) 0.32109(7) 0.0209(5) Uani 1 1 d . U . . .
N5 N 0.8085(2) 0.2708(2) 0.29201(7) 0.0228(5) Uani 1 1 d D U . . .
N6 N 0.3952(2) 0.20902(19) 0.33047(6) 0.0189(5) Uani 1 1 d . U . . .
N7 N 0.2275(2) 0.1569(2) 0.31462(7) 0.0209(5) Uani 1 1 d D U . . .
N8A N 0.5628(6) 0.3594(4) 0.47882(12) 0.0423(12) Uani 0.696(3) 1 d . U P A 1
H8A H 0.6369 0.3543 0.4781 0.051 Uiso 0.696(3) 1 calc R . P A 1
N8B N 0.4878(11) 0.3599(8) 0.4795(3) 0.033(2) Uani 0.304(3) 1 d . U P A 2
H8B H 0.5609 0.3553 0.4835 0.039 Uiso 0.304(3) 1 calc R . P A 2
N9A N 0.3883(6) 0.3605(4) 0.46257(15) 0.0415(12) Uani 0.696(3) 1 d D U P A 1
H9A H 0.322(6) 0.355(10) 0.451(3) 0.050 Uiso 0.696(3) 1 d DR . P A 1
N9B N 0.3278(13) 0.3607(15) 0.4506(5) 0.031(2) Uani 0.304(3) 1 d D U P A 2
H9B H 0.279(9) 0.355(11) 0.432(3) 0.038 Uiso 0.304(3) 1 d DR . P A 2
C1 C 0.6691(3) -0.0036(3) 0.37089(9) 0.0320(8) Uani 1 1 d . U . . .
H1A H 0.6698 -0.0131 0.3976 0.038 Uiso 1 1 calc R . . . .
H1B H 0.7301 -0.0451 0.3604 0.038 Uiso 1 1 calc R . . . .
C2 C 0.5563(3) -0.0371(3) 0.35581(9) 0.0281(7) Uani 1 1 d . U . . .
H2A H 0.5632 -0.0485 0.3293 0.034 Uiso 1 1 calc R . . . .
H2B H 0.5340 -0.1009 0.3673 0.034 Uiso 1 1 calc R . . . .
C3 C 0.4365(3) 0.0451(3) 0.40233(8) 0.0265(7) Uani 1 1 d . U . . .
H3A H 0.4936 0.0078 0.4165 0.032 Uiso 1 1 calc R . . . .
H3B H 0.3625 0.0119 0.4060 0.032 Uiso 1 1 calc R . . . .
C4 C 0.4296(3) 0.1517(3) 0.41666(9) 0.0314(8) Uani 1 1 d . U . . .
H4A H 0.3620 0.1849 0.4064 0.038 Uiso 1 1 calc R . . . .
H4B H 0.4214 0.1503 0.4434 0.038 Uiso 1 1 calc R . . . .
C5 C 0.6379(3) 0.1711(3) 0.42322(9) 0.0388(9) Uani 1 1 d . U . . .
H5A H 0.6236 0.1049 0.4343 0.047 Uiso 1 1 calc R . . . .
H5B H 0.6631 0.2170 0.4427 0.047 Uiso 1 1 calc R . . . .
C6 C 0.7304(3) 0.1618(3) 0.39479(9) 0.0381(9) Uani 1 1 d . U . . .
H6A H 0.7546 0.2293 0.3871 0.046 Uiso 1 1 calc R . . . .
H6B H 0.7966 0.1277 0.4056 0.046 Uiso 1 1 calc R . . . .
C7 C 0.7698(3) 0.1168(3) 0.33113(9) 0.0287(7) Uani 1 1 d . U . . .
H7A H 0.7579 0.0634 0.3129 0.034 Uiso 1 1 calc R . . . .
H7B H 0.8492 0.1139 0.3396 0.034 Uiso 1 1 calc R . . . .
C8 C 0.7447(3) 0.2168(2) 0.31495(8) 0.0215(6) Uani 1 1 d . U . . .
C9 C 0.7479(3) 0.3550(2) 0.28259(9) 0.0241(6) Uani 1 1 d . U . . .
H9 H 0.7714 0.4067 0.2666 0.029 Uiso 1 1 calc R . . . .
C10 C 0.6482(3) 0.3493(2) 0.30064(8) 0.0227(6) Uani 1 1 d . U . . .
H10 H 0.5888 0.3969 0.2994 0.027 Uiso 1 1 calc R . . . .
C11 C 0.3661(3) 0.0284(2) 0.33940(8) 0.0219(6) Uani 1 1 d . U . . .
H11A H 0.3056 -0.0070 0.3528 0.026 Uiso 1 1 calc R . . . .
H11B H 0.3853 -0.0110 0.3175 0.026 Uiso 1 1 calc R . . . .
C12 C 0.3270(2) 0.1306(2) 0.32876(8) 0.0185(6) Uani 1 1 d . U . . .
C13 C 0.2316(3) 0.2574(2) 0.30669(9) 0.0238(6) Uani 1 1 d . U . . .
H13 H 0.1730 0.2966 0.2963 0.029 Uiso 1 1 calc R . . . .
C14 C 0.3360(3) 0.2896(2) 0.31664(8) 0.0214(6) Uani 1 1 d . U . . .
H14 H 0.3636 0.3559 0.3145 0.026 Uiso 1 1 calc R . . . .
C15 C 0.5151(4) 0.3172(3) 0.41225(9) 0.0390(9) Uani 1 1 d D U . . .
H15A H 0.4508 0.3394 0.3971 0.047 Uiso 0.696(3) 1 calc R . P A 1
H15B H 0.5834 0.3528 0.4037 0.047 Uiso 0.696(3) 1 calc R . P A 1
H15C H 0.4799 0.3454 0.3901 0.047 Uiso 0.304(3) 1 calc R . P A 2
H15D H 0.5900 0.3492 0.4152 0.047 Uiso 0.304(3) 1 calc R . P A 2
C16A C 0.4926(6) 0.3461(5) 0.45101(15) 0.0326(13) Uani 0.696(3) 1 d D U P A 1
C16B C 0.4393(13) 0.3446(11) 0.4460(3) 0.029(3) Uani 0.304(3) 1 d D U P A 2
C17A C 0.4985(8) 0.3829(5) 0.50895(17) 0.0545(17) Uani 0.696(3) 1 d . U P A 1
H17A H 0.5265 0.3946 0.5328 0.065 Uiso 0.696(3) 1 calc R . P A 1
C17B C 0.3046(14) 0.3898(10) 0.4861(4) 0.040(3) Uani 0.304(3) 1 d . U P A 2
H17B H 0.2341 0.4101 0.4960 0.048 Uiso 0.304(3) 1 calc R . P A 2
C18A C 0.3858(11) 0.3864(10) 0.4984(3) 0.049(3) Uani 0.696(3) 1 d . U P A 1
H18A H 0.3219 0.4031 0.5128 0.059 Uiso 0.696(3) 1 calc R . P A 1
C18B C 0.414(2) 0.382(3) 0.5048(6) 0.039(5) Uani 0.304(3) 1 d . U P A 2
H18B H 0.4281 0.3915 0.5299 0.046 Uiso 0.304(3) 1 calc R . P A 2
H5 H 0.875(2) 0.253(3) 0.2835(10) 0.040(11) Uiso 1 1 d D . . . .
H7 H 0.167(2) 0.121(2) 0.3116(9) 0.019(9) Uiso 1 1 d D . . . .
O13B O 0.1385(10) 0.3252(8) 0.4079(4) 0.050(3) Uani 0.304(3) 1 d . U P A 2
H13C H 0.1659 0.3196 0.4297 0.075 Uiso 0.304(3) 1 d G . P A 2
H13D H 0.1425 0.2677 0.3969 0.075 Uiso 0.304(3) 1 d G . P A 2
O11 O 0.3492(17) 0.5831(13) 0.4150(6) 0.054(4) Uani 0.304(3) 1 d . U P A 2
O3 O 0.4758(16) 0.6618(7) 0.3663(3) 0.034(2) Uani 0.696(3) 1 d . U P A 1
O4 O 0.384(2) 0.504(3) 0.3679(9) 0.038(4) Uani 0.304(3) 1 d . U P A 2
O1 O 0.3422(7) 0.6196(5) 0.4095(2) 0.0515(18) Uani 0.696(3) 1 d . U P A 1
O2 O 0.5233(8) 0.5389(14) 0.4117(4) 0.037(2) Uani 0.696(3) 1 d . U P A 1
O13 O 0.5842(10) 0.1258(10) 0.5148(3) 0.067(3) Uani 0.304(3) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N0AA 2.030(3) . ?
Cu1 N2 2.070(3) . ?
Cu1 N3 2.244(3) . ?
Cu1 N4 1.973(3) . ?
Cu1 N6 1.940(3) . ?
Cl1A O1A 1.423(6) . ?
Cl1A O2A 1.418(5) . ?
Cl1A O3A 1.437(5) . ?
Cl1A O4A 1.405(5) . ?
Cl1B O1B 1.428(9) . ?
Cl1B O2B 1.403(8) . ?
Cl1B O3B 1.427(9) . ?
Cl1B O4B 1.434(12) . ?
Cl2 O5 1.436(2) . ?
Cl2 O6 1.424(2) . ?
Cl2 O7 1.448(2) . ?
Cl2 O8 1.436(2) . ?
Cl3 O9 1.429(17) . ?
Cl3 O10 1.449(18) . ?
Cl3 O12 1.443(10) . ?
Cl3 O11 1.426(17) . ?
Cl3 O3 1.442(8) . ?
Cl3 O4 1.43(3) . ?
Cl3 O1 1.462(7) . ?
Cl3 O2 1.435(8) . ?
O13A H13A 0.8698 . ?
O13A H13B 0.8701 . ?
N0AA C1 1.498(5) . ?
N0AA C6 1.499(5) . ?
N0AA C7 1.489(4) . ?
N2 C2 1.499(4) . ?
N2 C3 1.502(4) . ?
N2 C11 1.480(4) . ?
N3 C4 1.478(5) . ?
N3 C5 1.486(5) . ?
N3 C15 1.466(5) . ?
N4 C8 1.324(4) . ?
N4 C10 1.384(4) . ?
N5 C8 1.343(4) . ?
N5 C9 1.380(4) . ?
N5 H5 0.874(19) . ?
N6 C12 1.326(4) . ?
N6 C14 1.383(4) . ?
N7 C12 1.335(4) . ?
N7 C13 1.378(4) . ?
N7 H7 0.863(18) . ?
N8A H8A 0.8800 . ?
N8A C16A 1.330(8) . ?
N8A C17A 1.381(8) . ?
N8B H8B 0.8800 . ?
N8B C16B 1.376(16) . ?
N8B C18B 1.31(3) . ?
N9A H9A 0.91(2) . ?
N9A C16A 1.320(9) . ?
N9A C18A 1.365(12) . ?
N9B H9B 0.91(2) . ?
N9B C16B 1.35(2) . ?
N9B C17B 1.39(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.520(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.494(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.356(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.496(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.358(4) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16A 1.503(6) . ?
C15 C16B 1.576(12) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.390(14) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.47(3) . ?
C18A H18A 0.9500 . ?
C18B H18B 0.9500 . ?
O13B H13C 0.8703 . ?
O13B H13D 0.8708 . ?

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
N0AA Cu1 N2 85.51(11) . . ?
N0AA Cu1 N3 84.29(11) . . ?
N2 Cu1 N3 84.17(11) . . ?
N4 Cu1 N0AA 83.18(11) . . ?
N4 Cu1 N2 158.36(11) . . ?
N4 Cu1 N3 112.87(11) . . ?
N6 Cu1 N0AA 167.70(12) . . ?
N6 Cu1 N2 84.28(11) . . ?
N6 Cu1 N3 101.45(11) . . ?
N6 Cu1 N4 104.18(10) . . ?
O1A Cl1A O3A 106.9(3) . . ?
O2A Cl1A O1A 109.6(4) . . ?
O2A Cl1A O3A 110.9(4) . . ?
O4A Cl1A O1A 109.5(4) . . ?
O4A Cl1A O2A 109.7(4) . . ?
O4A Cl1A O3A 110.2(3) . . ?
O1B Cl1B O4B 114.2(9) . . ?
O2B Cl1B O1B 107.6(7) . . ?
O2B Cl1B O3B 109.9(6) . . ?
O2B Cl1B O4B 105.2(7) . . ?
O3B Cl1B O1B 109.7(7) . . ?
O3B Cl1B O4B 110.0(8) . . ?
O5 Cl2 O7 108.79(16) . . ?
O5 Cl2 O8 110.25(15) . . ?
O6 Cl2 O5 109.94(16) . . ?
O6 Cl2 O7 108.28(15) . . ?
O6 Cl2 O8 110.45(14) . . ?
O8 Cl2 O7 109.09(15) . . ?
O9 Cl3 O10 99(2) . . ?
O12 Cl3 O1 114.3(6) . . ?
O11 Cl3 O9 116.7(17) . . ?
O11 Cl3 O10 107.8(17) . . ?
O11 Cl3 O4 93.3(14) . . ?
O3 Cl3 O12 103.4(7) . . ?
O3 Cl3 O1 105.5(7) . . ?
O4 Cl3 O9 125(2) . . ?
O4 Cl3 O10 114(3) . . ?
O2 Cl3 O12 107.6(11) . . ?
O2 Cl3 O3 113.9(10) . . ?
O2 Cl3 O1 112.0(8) . . ?
H13A O13A H13B 109.5 . . ?
C1 N0AA Cu1 110.0(2) . . ?
C1 N0AA C6 112.4(3) . . ?
C6 N0AA Cu1 104.2(2) . . ?
C7 N0AA Cu1 106.18(19) . . ?
C7 N0AA C1 112.4(3) . . ?
C7 N0AA C6 111.1(3) . . ?
C2 N2 Cu1 103.37(19) . . ?
C2 N2 C3 111.4(2) . . ?
C3 N2 Cu1 109.2(2) . . ?
C11 N2 Cu1 106.96(18) . . ?
C11 N2 C2 113.3(3) . . ?
C11 N2 C3 112.0(2) . . ?
C4 N3 Cu1 100.1(2) . . ?
C4 N3 C5 114.3(3) . . ?
C5 N3 Cu1 104.9(2) . . ?
C15 N3 Cu1 110.9(2) . . ?
C15 N3 C4 112.0(3) . . ?
C15 N3 C5 113.5(3) . . ?
C8 N4 Cu1 109.8(2) . . ?
C8 N4 C10 106.8(3) . . ?
C10 N4 Cu1 142.0(2) . . ?
C8 N5 C9 107.8(3) . . ?
C8 N5 H5 126(3) . . ?
C9 N5 H5 126(3) . . ?
C12 N6 Cu1 111.7(2) . . ?
C12 N6 C14 106.9(2) . . ?
C14 N6 Cu1 141.2(2) . . ?
C12 N7 C13 108.0(3) . . ?
C12 N7 H7 129(2) . . ?
C13 N7 H7 123(2) . . ?
C16A N8A H8A 126.1 . . ?
C16A N8A C17A 107.8(6) . . ?
C17A N8A H8A 126.1 . . ?
C16B N8B H8B 123.5 . . ?
C18B N8B H8B 123.5 . . ?
C18B N8B C16B 113.1(15) . . ?
C16A N9A H9A 130(8) . . ?
C16A N9A C18A 111.6(8) . . ?
C18A N9A H9A 118(8) . . ?
C16B N9B H9B 121(9) . . ?
C16B N9B C17B 110.9(13) . . ?
C17B N9B H9B 128(9) . . ?
N0AA C1 H1A 109.4 . . ?
N0AA C1 H1B 109.4 . . ?
N0AA C1 C2 111.1(3) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N2 C2 C1 110.7(3) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
N2 C3 C4 112.9(3) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N3 C4 C3 111.4(3) . . ?
N3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
N3 C5 C6 111.1(3) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
N0AA C6 C5 111.6(3) . . ?
N0AA C6 H6A 109.3 . . ?
N0AA C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N0AA C7 H7A 110.4 . . ?
N0AA C7 H7B 110.4 . . ?
N0AA C7 C8 106.6(3) . . ?
H7A C7 H7B 108.6 . . ?
C8 C7 H7A 110.4 . . ?
C8 C7 H7B 110.4 . . ?
N4 C8 N5 110.4(3) . . ?
N4 C8 C7 121.3(3) . . ?
N5 C8 C7 128.3(3) . . ?
N5 C9 H9 126.8 . . ?
C10 C9 N5 106.4(3) . . ?
C10 C9 H9 126.8 . . ?
N4 C10 H10 125.7 . . ?
C9 C10 N4 108.7(3) . . ?
C9 C10 H10 125.7 . . ?
N2 C11 H11A 110.2 . . ?
N2 C11 H11B 110.2 . . ?
N2 C11 C12 107.8(3) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.2 . . ?
C12 C11 H11B 110.2 . . ?
N6 C12 N7 110.3(3) . . ?
N6 C12 C11 121.6(3) . . ?
N7 C12 C11 128.0(3) . . ?
N7 C13 H13 126.7 . . ?
C14 C13 N7 106.5(3) . . ?
C14 C13 H13 126.7 . . ?
N6 C14 H14 125.9 . . ?
C13 C14 N6 108.3(3) . . ?
C13 C14 H14 125.9 . . ?
N3 C15 H15A 108.8 . . ?
N3 C15 H15B 108.8 . . ?
N3 C15 H15C 108.7 . . ?
N3 C15 H15D 108.7 . . ?
N3 C15 C16A 113.8(4) . . ?
N3 C15 C16B 114.2(6) . . ?
H15A C15 H15B 107.7 . . ?
H15C C15 H15D 107.6 . . ?
C16A C15 H15A 108.8 . . ?
C16A C15 H15B 108.8 . . ?
C16B C15 H15C 108.7 . . ?
C16B C15 H15D 108.7 . . ?
N8A C16A C15 130.9(6) . . ?
N9A C16A N8A 108.4(5) . . ?
N9A C16A C15 120.6(6) . . ?
N8B C16B C15 120.3(12) . . ?
N9B C16B N8B 105.8(12) . . ?
N9B C16B C15 133.9(12) . . ?
N8A C17A H17A 125.9 . . ?
N8A C17A C18A 108.2(7) . . ?
C18A C17A H17A 125.9 . . ?
N9B C17B H17B 127.9 . . ?
N9B C17B C18B 104.2(15) . . ?
C18B C17B H17B 127.9 . . ?
N9A C18A C17A 103.9(9) . . ?
N9A C18A H18A 128.0 . . ?
C17A C18A H18A 128.0 . . ?
N8B C18B C17B 105.8(17) . . ?
N8B C18B H18B 127.1 . . ?
C17B C18B H18B 127.1 . . ?
H13C O13B H13D 109.4 . . ?

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 N0AA C1 C2 16.9(3) . . . . ?
Cu1 N0AA C6 C5 51.7(3) . . . . ?
Cu1 N0AA C7 C8 34.6(3) . . . . ?
Cu1 N2 C2 C1 46.4(3) . . . . ?
Cu1 N2 C3 C4 20.8(3) . . . . ?
Cu1 N2 C11 C12 -28.0(3) . . . . ?
Cu1 N3 C4 C3 48.1(3) . . . . ?
Cu1 N3 C5 C6 22.9(4) . . . . ?
Cu1 N3 C15 C16A 173.5(4) . . . . ?
Cu1 N3 C15 C16B 146.6(6) . . . . ?
Cu1 N4 C8 N5 170.2(2) . . . . ?
Cu1 N4 C8 C7 -7.1(4) . . . . ?
Cu1 N4 C10 C9 -164.1(3) . . . . ?
Cu1 N6 C12 N7 -175.92(19) . . . . ?
Cu1 N6 C12 C11 0.3(3) . . . . ?
Cu1 N6 C14 C13 173.8(2) . . . . ?
N0AA C1 C2 N2 -43.5(4) . . . . ?
N0AA C7 C8 N4 -19.6(4) . . . . ?
N0AA C7 C8 N5 163.7(3) . . . . ?
N2 C3 C4 N3 -50.1(4) . . . . ?
N2 C11 C12 N6 20.1(4) . . . . ?
N2 C11 C12 N7 -164.5(3) . . . . ?
N3 C5 C6 N0AA -51.5(4) . . . . ?
N3 C15 C16A N8A 80.7(7) . . . . ?
N3 C15 C16A N9A -97.7(6) . . . . ?
N3 C15 C16B N8B 90.3(12) . . . . ?
N3 C15 C16B N9B -91.8(19) . . . . ?
N5 C9 C10 N4 0.2(3) . . . . ?
N7 C13 C14 N6 0.1(3) . . . . ?
N8A C17A C18A N9A 2.5(11) . . . . ?
N9B C17B C18B N8B 5(3) . . . . ?
C1 N0AA C6 C5 -67.4(4) . . . . ?
C1 N0AA C7 C8 154.9(3) . . . . ?
C2 N2 C3 C4 134.4(3) . . . . ?
C2 N2 C11 C12 -141.3(3) . . . . ?
C3 N2 C2 C1 -70.8(3) . . . . ?
C3 N2 C11 C12 91.6(3) . . . . ?
C4 N3 C5 C6 131.5(3) . . . . ?
C4 N3 C15 C16A 62.6(5) . . . . ?
C4 N3 C15 C16B 35.7(7) . . . . ?
C5 N3 C4 C3 -63.4(4) . . . . ?
C5 N3 C15 C16A -68.7(5) . . . . ?
C5 N3 C15 C16B -95.6(7) . . . . ?
C6 N0AA C1 C2 132.6(3) . . . . ?
C6 N0AA C7 C8 -78.1(3) . . . . ?
C7 N0AA C1 C2 -101.2(3) . . . . ?
C7 N0AA C6 C5 165.6(3) . . . . ?
C8 N4 C10 C9 -0.7(3) . . . . ?
C8 N5 C9 C10 0.4(3) . . . . ?
C9 N5 C8 N4 -0.8(3) . . . . ?
C9 N5 C8 C7 176.2(3) . . . . ?
C10 N4 C8 N5 0.9(3) . . . . ?
C10 N4 C8 C7 -176.4(3) . . . . ?
C11 N2 C2 C1 161.8(3) . . . . ?
C11 N2 C3 C4 -97.5(3) . . . . ?
C12 N6 C14 C13 -0.1(3) . . . . ?
C12 N7 C13 C14 -0.2(3) . . . . ?
C13 N7 C12 N6 0.2(3) . . . . ?
C13 N7 C12 C11 -175.7(3) . . . . ?
C14 N6 C12 N7 -0.1(3) . . . . ?
C14 N6 C12 C11 176.1(3) . . . . ?
C15 N3 C4 C3 165.7(3) . . . . ?
C15 N3 C5 C6 -98.4(4) . . . . ?
C16A N8A C17A C18A -1.7(9) . . . . ?
C16A N9A C18A C17A -2.5(11) . . . . ?
C16B N8B C18B C17B -4(3) . . . . ?
C16B N9B C17B C18B -5(2) . . . . ?
C17A N8A C16A N9A 0.2(7) . . . . ?
C17A N8A C16A C15 -178.3(6) . . . . ?
C17B N9B C16B N8B 2(2) . . . . ?
C17B N9B C16B C15 -175.8(14) . . . . ?
C18A N9A C16A N8A 1.5(9) . . . . ?
C18A N9A C16A C15 -179.8(8) . . . . ?
C18B N8B C16B N9B 1(2) . . . . ?
C18B N8B C16B C15 179.9(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_mb_cg004_0m
_database_code_depnum_ccdc_archive 'CCDC 1043400'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;
_audit_creation_date             2014-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014/6
_chemical_name_common            
'Copper NOTI-MeH complex perchlorate/trifluoroacetate'
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C21 H34 Cu N9), C2 F3 O2, C2 H F3 O2, 5(Cl O4), 4(H2 O)'
_chemical_formula_sum            'C46 H77 Cl5 Cu2 F6 N18 O28'
_chemical_formula_weight         1748.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.7732(2)
_cell_length_b                   18.8231(4)
_cell_length_c                   19.6569(5)
_cell_angle_alpha                62.6910(10)
_cell_angle_beta                 75.1780(10)
_cell_angle_gamma                78.2020(10)
_cell_volume                     3406.35(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0713 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.9391.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            67729
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         1.224
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle fixed chi diffractometer'
_diffrn_measurement_device_type  'Bruker Apex-II Quazar'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12425
_reflns_number_total             15562
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         15562
_refine_ls_number_restraints     1240
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+7.5785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1599
_refine_special_details          
'Multiple disorder (approx. 20% occupation) in TFA and one perchlorate. Poor quality crystal, poor centering (15 reflections omitted due to bad refinement of beamstop position).'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N15-H15
 0.91 with sigma of 0.02
 N9-H9A
 0.91 with sigma of 0.02
 H26D-H13B
 2.2 with sigma of 0.03
 H26C-O8_$2
 2.1 with sigma of 0.03
 H26D-O15_$3
 2.1 with sigma of 0.03
 H13A-H21_$1 = H13B-H21_$1
 2.2 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F4B) = Uanis(F6A)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{C46, O21} sigma for 1-2: 0.02, 1-3: 0.04
as
{C44, O23}
7. Others
 Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(O13B)=Sof(Cl4B)=1-FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O13A)=Sof(Cl4A)=FVAR(1)
8.a Free rotating group:
 O26(H26C,H26D), O27(H27C,H27D), O28(H28C,H28D), O13(H13A,H13B)
8.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C28(H28A,H28B), C33(H33A,H33B), C38(H38A,H38B), C1(H1A,H1B), C2(H2A,
 H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C12(H12A,H12B), C17(H17A,H17B)
8.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C31(H31), C35(H35), C36(H36), C40(H40), C41(H41), C9(H9), C10(H10),
 C14(H14), C15(H15A), C19(H19), C20(H20)
8.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C37(H37A,H37B,H37C), C42(H42A,H42B,H42C), C11(H11A,H11B,
 H11C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C)
8.e Idealised tetrahedral OH refined as rotating group:
 O21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C22 C 0.2630(3) 1.0129(2) 0.1920(2) 0.0240(7) Uani 1 1 d . U . . .
H22A H 0.3099 0.9862 0.1582 0.029 Uiso 1 1 calc R . . . .
H22B H 0.1857 1.0455 0.1705 0.029 Uiso 1 1 calc R . . . .
C23 C 0.2209(3) 0.9491(2) 0.2746(2) 0.0254(7) Uani 1 1 d . U . . .
H23A H 0.1504 0.9734 0.3033 0.030 Uiso 1 1 calc R . . . .
H23B H 0.1875 0.9053 0.2720 0.030 Uiso 1 1 calc R . . . .
C24 C 0.4311(3) 0.86359(19) 0.28637(19) 0.0207(6) Uani 1 1 d . U . . .
H24A H 0.4137 0.8710 0.2363 0.025 Uiso 1 1 calc R . . . .
H24B H 0.4229 0.8066 0.3237 0.025 Uiso 1 1 calc R . . . .
C25 C 0.5694(3) 0.88140(18) 0.27363(19) 0.0212(6) Uani 1 1 d . U . . .
H25A H 0.5942 0.8628 0.3248 0.025 Uiso 1 1 calc R . . . .
H25B H 0.6286 0.8513 0.2460 0.025 Uiso 1 1 calc R . . . .
C26 C 0.5603(3) 1.00195(19) 0.14719(19) 0.0205(6) Uani 1 1 d . U . . .
H26A H 0.5250 0.9614 0.1405 0.025 Uiso 1 1 calc R . . . .
H26B H 0.6432 1.0147 0.1101 0.025 Uiso 1 1 calc R . . . .
H27A H 0.505(4) 1.120(2) 0.125(2) 0.025 Uiso 1 1 d R . . . .
H27B H 0.443(4) 1.094(2) 0.082(2) 0.025 Uiso 1 1 d R . . . .
C27 C 0.4658(3) 1.0780(2) 0.12899(19) 0.0210(6) Uani 1 1 d . U . . .
C28 C 0.2814(4) 1.1463(2) 0.1859(2) 0.0266(7) Uani 1 1 d . U . . .
H28A H 0.1924 1.1405 0.2165 0.032 Uiso 1 1 calc R . . . .
H28B H 0.2771 1.1840 0.1309 0.032 Uiso 1 1 calc R . . . .
C29 C 0.3596(3) 1.1769(2) 0.2182(2) 0.0230(6) Uani 1 1 d . U . . .
C30 C 0.4948(4) 1.1725(2) 0.2851(2) 0.0277(7) Uani 1 1 d . U . . .
H30 H 0.5555 1.1526 0.3189 0.033 Uiso 1 1 calc R . . . .
C31 C 0.4511(4) 1.2511(2) 0.2467(2) 0.0300(8) Uani 1 1 d . U . . .
H31 H 0.4749 1.2959 0.2487 0.036 Uiso 1 1 calc R . . . .
C32 C 0.2952(4) 1.3249(2) 0.1534(2) 0.0318(8) Uani 1 1 d . U . . .
H32A H 0.3316 1.3358 0.0989 0.048 Uiso 1 1 calc GR . . . .
H32B H 0.3029 1.3707 0.1624 0.048 Uiso 1 1 calc GR . . . .
H32C H 0.2040 1.3164 0.1647 0.048 Uiso 1 1 calc GR . . . .
C33 C 0.2883(3) 0.8731(2) 0.40277(19) 0.0237(7) Uani 1 1 d . U . . .
H33A H 0.2874 0.8150 0.4190 0.028 Uiso 1 1 calc R . . . .
H33B H 0.2004 0.8954 0.4189 0.028 Uiso 1 1 calc R . . . .
C34 C 0.3828(3) 0.8860(2) 0.43875(19) 0.0213(6) Uani 1 1 d . U . . .
C35 C 0.5281(3) 0.9445(2) 0.4471(2) 0.0244(7) Uani 1 1 d . U . . .
H35 H 0.5865 0.9821 0.4347 0.029 Uiso 1 1 calc R . . . .
C36 C 0.5099(4) 0.8769(2) 0.5134(2) 0.0263(7) Uani 1 1 d . U . . .
H36 H 0.5532 0.8580 0.5560 0.032 Uiso 1 1 calc R . . . .
C37 C 0.3650(4) 0.7662(2) 0.5688(2) 0.0279(7) Uani 1 1 d . U . . .
H37A H 0.3112 0.7767 0.6123 0.042 Uiso 1 1 calc GR . . . .
H37B H 0.4361 0.7251 0.5873 0.042 Uiso 1 1 calc GR . . . .
H37C H 0.3126 0.7472 0.5476 0.042 Uiso 1 1 calc GR . . . .
C38 C 0.6969(3) 0.9948(2) 0.2354(2) 0.0229(6) Uani 1 1 d . U . . .
H38A H 0.6925 0.9785 0.2915 0.028 Uiso 1 1 calc R . . . .
H38B H 0.6891 1.0542 0.2093 0.028 Uiso 1 1 calc R . . . .
C39 C 0.8275(3) 0.9649(2) 0.2038(2) 0.0273(7) Uani 1 1 d . U . . .
C40 C 1.0081(4) 0.9618(3) 0.1205(3) 0.0425(10) Uani 1 1 d . U . . .
H40 H 1.0721 0.9760 0.0744 0.051 Uiso 1 1 calc R . . . .
C41 C 1.0161(4) 0.8967(3) 0.1884(3) 0.0399(9) Uani 1 1 d . U . . .
H41 H 1.0865 0.8559 0.1986 0.048 Uiso 1 1 calc R . . . .
C42 C 0.8771(4) 0.8442(3) 0.3224(3) 0.0504(12) Uani 1 1 d . U . . .
H42A H 0.8214 0.8722 0.3524 0.076 Uiso 1 1 calc GR . . . .
H42B H 0.9587 0.8227 0.3413 0.076 Uiso 1 1 calc GR . . . .
H42C H 0.8339 0.7999 0.3287 0.076 Uiso 1 1 calc GR . . . .
N10 N 0.5835(3) 0.96814(16) 0.22777(15) 0.0181(5) Uani 1 1 d . U . . .
N11 N 0.3481(3) 1.06667(16) 0.19148(16) 0.0201(5) Uani 1 1 d . U . . .
N12 N 0.3311(3) 0.91555(16) 0.31677(16) 0.0191(5) Uani 1 1 d . U . . .
N13 N 0.4479(3) 0.95024(16) 0.39998(16) 0.0212(5) Uani 1 1 d . U . . .
N14 N 0.4170(3) 0.83991(17) 0.50821(16) 0.0224(6) Uani 1 1 d . U . . .
N15 N 0.8916(3) 1.0036(2) 0.1302(2) 0.0352(7) Uani 1 1 d D U . . .
H15 H 0.873(5) 1.0539(16) 0.093(2) 0.042 Uiso 1 1 d DR . . . .
N16 N 0.9021(3) 0.89945(19) 0.2415(2) 0.0309(7) Uani 1 1 d . U . . .
N17 N 0.4365(3) 1.12656(17) 0.26688(17) 0.0239(6) Uani 1 1 d . U . . .
N18 N 0.3655(3) 1.25280(17) 0.20435(18) 0.0266(6) Uani 1 1 d . U . . .
Cu2 Cu 0.41102(4) 1.01502(2) 0.29513(2) 0.01757(10) Uani 1 1 d . U . . .
C1 C 0.9526(3) 0.64375(18) 0.25763(18) 0.0178(6) Uani 1 1 d . U . . .
H1A H 0.9756 0.6506 0.2998 0.021 Uiso 1 1 calc R . . . .
H1B H 0.8748 0.6809 0.2422 0.021 Uiso 1 1 calc R . . . .
C2 C 1.0642(3) 0.66452(18) 0.18762(19) 0.0188(6) Uani 1 1 d . U . . .
H2A H 1.0340 0.6701 0.1417 0.023 Uiso 1 1 calc R . . . .
H2B H 1.0921 0.7167 0.1753 0.023 Uiso 1 1 calc R . . . .
C3 C 1.2413(3) 0.5984(2) 0.26351(19) 0.0213(6) Uani 1 1 d . U . . .
H3A H 1.1853 0.6291 0.2915 0.026 Uiso 1 1 calc R . . . .
H3B H 1.3234 0.6233 0.2379 0.026 Uiso 1 1 calc R . . . .
C4 C 1.2684(3) 0.51142(19) 0.32113(19) 0.0198(6) Uani 1 1 d . U . . .
H4A H 1.3410 0.4844 0.2961 0.024 Uiso 1 1 calc R . . . .
H4B H 1.2937 0.5100 0.3668 0.024 Uiso 1 1 calc R . . . .
C5 C 1.0453(3) 0.49845(18) 0.39605(17) 0.0161(6) Uani 1 1 d . U . . .
H5A H 1.0662 0.5495 0.3913 0.019 Uiso 1 1 calc R . . . .
H5B H 1.0395 0.4590 0.4513 0.019 Uiso 1 1 calc R . . . .
C6 C 0.9142(3) 0.51246(18) 0.37261(17) 0.0162(6) Uani 1 1 d . U . . .
H6A H 0.8829 0.4600 0.3891 0.019 Uiso 1 1 calc R . . . .
H6B H 0.8509 0.5418 0.3996 0.019 Uiso 1 1 calc R . . . .
C7 C 1.1815(3) 0.37947(19) 0.38574(19) 0.0194(6) Uani 1 1 d . U . . .
H7A H 1.1577 0.3598 0.4431 0.023 Uiso 1 1 calc R . . . .
H7B H 1.2749 0.3645 0.3721 0.023 Uiso 1 1 calc R . . . .
C8 C 1.1051(3) 0.34309(19) 0.35814(18) 0.0180(6) Uani 1 1 d . U . . .
C9 C 0.9917(3) 0.3353(2) 0.2855(2) 0.0245(7) Uani 1 1 d . U . . .
H9 H 0.9456 0.3497 0.2450 0.029 Uiso 1 1 calc R . . . .
C10 C 1.0066(4) 0.2612(2) 0.3440(2) 0.0269(7) Uani 1 1 d . U . . .
H10 H 0.9738 0.2142 0.3521 0.032 Uiso 1 1 calc R . . . .
C11 C 1.1169(4) 0.2015(2) 0.4609(2) 0.0303(8) Uani 1 1 d . U . . .
H11A H 1.1948 0.1699 0.4470 0.045 Uiso 1 1 calc GR . . . .
H11B H 1.0469 0.1668 0.4900 0.045 Uiso 1 1 calc GR . . . .
H11C H 1.1345 0.2240 0.4933 0.045 Uiso 1 1 calc GR . . . .
C12 C 1.2678(3) 0.6111(2) 0.1297(2) 0.0249(7) Uani 1 1 d . U . . .
H12A H 1.3547 0.5852 0.1407 0.030 Uiso 1 1 calc R . . . .
H12B H 1.2744 0.6688 0.0945 0.030 Uiso 1 1 calc R . . . .
C13 C 1.2173(3) 0.5721(2) 0.0926(2) 0.0261(7) Uani 1 1 d . U . . .
C14 C 1.1059(4) 0.4953(2) 0.0813(2) 0.0325(8) Uani 1 1 d . U . . .
H14 H 1.0456 0.4590 0.0932 0.039 Uiso 1 1 calc R . . . .
C15 C 1.1853(5) 0.5295(3) 0.0125(2) 0.0412(10) Uani 1 1 d . U . . .
H15A H 1.1917 0.5216 -0.0327 0.049 Uiso 1 1 calc R . . . .
C16 C 1.3571(5) 0.6254(3) -0.0390(3) 0.0528(12) Uani 1 1 d . U . . .
H16A H 1.3304 0.6827 -0.0533 0.079 Uiso 1 1 calc GR . . . .
H16B H 1.3723 0.6153 -0.0853 0.079 Uiso 1 1 calc GR . . . .
H16C H 1.4368 0.6100 -0.0180 0.079 Uiso 1 1 calc GR . . . .
C17 C 0.8161(3) 0.55175(19) 0.25830(18) 0.0170(6) Uani 1 1 d . U . . .
H17A H 0.8105 0.4938 0.2763 0.020 Uiso 1 1 calc R . . . .
H17B H 0.8368 0.5762 0.2006 0.020 Uiso 1 1 calc R . . . .
C18 C 0.6862(3) 0.58881(18) 0.28276(18) 0.0168(6) Uani 1 1 d . U . . .
C19 C 0.5119(3) 0.6747(2) 0.2770(2) 0.0251(7) Uani 1 1 d . U . . .
H19 H 0.4535 0.7216 0.2585 0.030 Uiso 1 1 calc R . . . .
C20 C 0.4904(3) 0.6100(2) 0.3445(2) 0.0246(7) Uani 1 1 d . U . . .
H20 H 0.4143 0.6024 0.3834 0.029 Uiso 1 1 calc R . . . .
C21 C 0.6107(3) 0.4751(2) 0.4118(2) 0.0294(8) Uani 1 1 d . U . . .
H21A H 0.6627 0.4377 0.3912 0.044 Uiso 1 1 calc GR . . . .
H21B H 0.5245 0.4573 0.4371 0.044 Uiso 1 1 calc GR . . . .
H21C H 0.6523 0.4766 0.4500 0.044 Uiso 1 1 calc GR . . . .
N1 N 0.9239(2) 0.55959(15) 0.28682(14) 0.0150(5) Uani 1 1 d . U . . .
N2 N 1.1762(2) 0.60156(16) 0.20326(15) 0.0181(5) Uani 1 1 d . U . . .
N3 N 1.1520(2) 0.46818(15) 0.34707(15) 0.0160(5) Uani 1 1 d . U . . .
N4 N 1.0546(3) 0.38660(16) 0.29443(16) 0.0193(5) Uani 1 1 d . U . . .
N5 N 1.0788(3) 0.26704(16) 0.38987(16) 0.0214(5) Uani 1 1 d . U . . .
N6 N 1.1271(3) 0.52208(17) 0.13192(16) 0.0235(6) Uani 1 1 d . U . . .
N7 N 1.2554(4) 0.5780(2) 0.02005(18) 0.0375(8) Uani 1 1 d . U . . .
N8 N 0.5994(2) 0.55606(17) 0.34759(16) 0.0191(5) Uani 1 1 d . U . . .
N9 N 0.6340(3) 0.66108(17) 0.23889(17) 0.0206(5) Uani 1 1 d D U . . .
H9A H 0.675(4) 0.694(2) 0.1923(15) 0.025 Uiso 1 1 d DR . . . .
Cu1 Cu 1.09819(4) 0.49679(2) 0.24342(2) 0.01539(10) Uani 1 1 d . U . . .
C43 C 1.1741(4) 1.1498(3) -0.0602(2) 0.0378(9) Uani 1 1 d . U . . .
C44 C 1.2050(4) 1.2072(3) -0.0412(2) 0.0402(9) Uani 1 1 d D U . . .
O23 O 1.2037(3) 1.27599(18) -0.09567(17) 0.0436(7) Uani 1 1 d D U . . .
C45 C 0.8966(5) 1.2097(3) 0.1746(3) 0.0489(10) Uani 1 1 d . U . . .
C46 C 0.9565(4) 1.2672(3) 0.0927(3) 0.0413(9) Uani 1 1 d D U . . .
O21 O 1.0326(3) 1.3097(2) 0.0938(2) 0.0484(8) Uani 1 1 d D U . . .
H21 H 1.0576 1.3436 0.0482 0.073 Uiso 1 1 calc DGR . . . .
O17 O 0.8955(4) 1.0864(2) 0.4254(3) 0.0644(10) Uani 1 1 d . U . . .
O18 O 0.7541(3) 1.0793(2) 0.35729(19) 0.0527(9) Uani 1 1 d . U . . .
O19 O 0.9317(4) 0.9829(2) 0.3840(3) 0.0720(12) Uani 1 1 d . U . . .
O20 O 0.7623(3) 0.98316(18) 0.48474(18) 0.0412(7) Uani 1 1 d . U . . .
O22 O 0.9250(3) 1.2675(2) 0.0368(2) 0.0462(7) Uani 1 1 d . U . . .
O24 O 1.2168(4) 1.1818(2) 0.02590(19) 0.0583(10) Uani 1 1 d . U . . .
F1 F 1.2108(3) 1.16202(19) -0.13823(17) 0.0579(8) Uani 1 1 d . U . . .
F2 F 1.2378(4) 1.07117(19) -0.0255(2) 0.0704(9) Uani 1 1 d . U . . .
F3 F 1.0492(3) 1.1371(2) -0.0418(2) 0.0651(9) Uani 1 1 d . U . . .
F4A F 0.9376(5) 1.1325(3) 0.1814(3) 0.0699(12) Uani 0.790(4) 1 d . U P A 1
F4B F 0.9696(15) 1.1525(15) 0.2168(11) 0.0815(15) Uani 0.210(4) 1 d . U P A 2
F5A F 0.9385(6) 1.2114(4) 0.2297(3) 0.0874(18) Uani 0.790(4) 1 d . U P A 1
F5B F 0.8228(17) 1.2549(11) 0.2177(10) 0.071(4) Uani 0.210(4) 1 d . U P A 2
F6A F 0.7728(4) 1.2132(4) 0.1844(3) 0.0815(15) Uani 0.790(4) 1 d . U P A 1
F6B F 0.8120(19) 1.1650(12) 0.1820(12) 0.072(4) Uani 0.210(4) 1 d . U P A 2
Cl5 Cl 0.83723(10) 1.03343(6) 0.41160(6) 0.0367(2) Uani 1 1 d . U . . .
O13A O 0.5725(5) 1.4054(3) 0.2868(3) 0.0705(16) Uani 0.790(4) 1 d . U P A 1
O13B O 0.5986(19) 1.5333(12) 0.0880(12) 0.065(4) Uani 0.210(4) 1 d . U P A 2
O14 O 0.4951(4) 1.4440(2) 0.1744(3) 0.0620(10) Uani 1 1 d . U . . .
O15 O 0.5689(3) 1.53698(18) 0.1969(2) 0.0436(7) Uani 1 1 d D U . . .
O16 O 0.7166(4) 1.4367(3) 0.1714(2) 0.0677(11) Uani 1 1 d . U . . .
Cl4A Cl 0.59253(17) 1.45561(10) 0.20588(11) 0.0298(3) Uani 0.790(4) 1 d . U P A
1
Cl4B Cl 0.5854(7) 1.4766(5) 0.1728(6) 0.0420(16) Uani 0.210(4) 1 d . U P A 2
O5 O 0.3334(5) 0.9127(2) 0.0577(2) 0.0784(13) Uani 1 1 d . U . . .
O6 O 0.2954(3) 0.7948(2) 0.16986(17) 0.0480(8) Uani 1 1 d . U . . .
O7 O 0.5064(3) 0.8297(3) 0.1148(2) 0.0585(9) Uani 1 1 d . U . . .
O8 O 0.3991(4) 0.7897(2) 0.0509(2) 0.0523(8) Uani 1 1 d D U . . .
Cl2 Cl 0.38106(9) 0.83258(5) 0.09799(5) 0.0312(2) Uani 1 1 d . U . . .
O1 O 0.5060(2) 0.69041(16) 0.44964(15) 0.0272(5) Uani 1 1 d . U . . .
O2 O 0.6784(3) 0.73494(15) 0.46680(15) 0.0277(5) Uani 1 1 d . U . . .
O3 O 0.6828(2) 0.59851(14) 0.49626(14) 0.0272(5) Uani 1 1 d . U . . .
O4 O 0.7068(2) 0.69480(15) 0.36566(14) 0.0253(5) Uani 1 1 d . U . . .
Cl1 Cl 0.64316(7) 0.68000(4) 0.44437(4) 0.01833(15) Uani 1 1 d . U . . .
O9 O 0.0103(2) 0.67621(16) 0.42910(17) 0.0339(6) Uani 1 1 d . U . . .
O10 O 0.2079(2) 0.59802(14) 0.44648(14) 0.0226(5) Uani 1 1 d . U . . .
O11 O 0.2035(3) 0.73583(16) 0.36026(14) 0.0306(6) Uani 1 1 d . U . . .
O12 O 0.1448(3) 0.69453(16) 0.49615(15) 0.0328(6) Uani 1 1 d . U . . .
Cl3 Cl 0.14158(7) 0.67669(4) 0.43276(4) 0.01765(15) Uani 1 1 d . U . . .
O26 O 0.4168(5) 1.3443(4) -0.0366(3) 0.0966(16) Uani 1 1 d . U . . .
H26C H 0.4393 1.2931 -0.0222 0.145 Uiso 1 1 d DG . . . .
H26D H 0.4436 1.3701 -0.0864 0.145 Uiso 1 1 d DG . . . .
O27 O 0.1808(3) 1.0637(2) 0.36638(19) 0.0438(7) Uani 1 1 d . U . . .
H27C H 0.1003 1.0593 0.3700 0.066 Uiso 1 1 d G . . . .
H27D H 0.1980 1.0444 0.4129 0.066 Uiso 1 1 d G . . . .
O28 O 0.7768(3) 1.1520(2) 0.05382(19) 0.0476(8) Uani 1 1 d . U . . .
H28C H 0.7418 1.1715 0.0128 0.071 Uiso 1 1 d G . . . .
H28D H 0.8201 1.1879 0.0510 0.071 Uiso 1 1 d G . . . .
O13 O 0.1682(4) 1.3751(2) -0.0352(3) 0.0618(10) Uani 1 1 d . U . . .
H13A H 0.1811 1.3440 -0.0587 0.093 Uiso 1 1 d DG . . . .
H13B H 0.2419 1.3819 -0.0296 0.093 Uiso 1 1 d DG . . . .


_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
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.529(5) . ?
C22 N11 1.494(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 N12 1.488(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.528(5) . ?
C24 N12 1.500(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 N10 1.477(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.527(4) . ?
C26 N10 1.479(4) . ?
C27 H27A 0.94(4) . ?
C27 H27B 0.91(4) . ?
C27 N11 1.496(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.500(5) . ?
C28 N11 1.492(4) . ?
C29 N17 1.325(4) . ?
C29 N18 1.338(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.361(5) . ?
C30 N17 1.375(4) . ?
C31 H31 0.9500 . ?
C31 N18 1.378(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 N18 1.463(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.491(5) . ?
C33 N12 1.490(4) . ?
C34 N13 1.328(4) . ?
C34 N14 1.338(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.345(5) . ?
C35 N13 1.376(4) . ?
C36 H36 0.9500 . ?
C36 N14 1.378(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 N14 1.455(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.494(5) . ?
C38 N10 1.476(4) . ?
C39 N15 1.352(5) . ?
C39 N16 1.332(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.343(7) . ?
C40 N15 1.358(6) . ?
C41 H41 0.9500 . ?
C41 N16 1.403(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 N16 1.435(6) . ?
N10 Cu2 2.265(3) . ?
N11 Cu2 2.043(3) . ?
N12 Cu2 2.042(3) . ?
N13 Cu2 1.951(3) . ?
N15 H15 0.912(19) . ?
N17 Cu2 1.970(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.531(4) . ?
C1 N1 1.486(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.492(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.523(4) . ?
C3 N2 1.498(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 N3 1.486(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.531(4) . ?
C5 N3 1.497(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N1 1.489(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.497(4) . ?
C7 N3 1.486(4) . ?
C8 N4 1.327(4) . ?
C8 N5 1.332(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.351(5) . ?
C9 N4 1.381(4) . ?
C10 H10 0.9500 . ?
C10 N5 1.383(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 N5 1.465(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.490(5) . ?
C12 N2 1.484(4) . ?
C13 N6 1.323(5) . ?
C13 N7 1.338(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.345(6) . ?
C14 N6 1.385(5) . ?
C15 H15A 0.9500 . ?
C15 N7 1.375(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 N7 1.464(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.497(4) . ?
C17 N1 1.471(4) . ?
C18 N8 1.335(4) . ?
C18 N9 1.330(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.332(5) . ?
C19 N9 1.375(4) . ?
C20 H20 0.9500 . ?
C20 N8 1.381(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 N8 1.472(4) . ?
N1 Cu1 2.202(3) . ?
N2 Cu1 2.032(3) . ?
N3 Cu1 2.061(3) . ?
N4 Cu1 1.943(3) . ?
N6 Cu1 1.970(3) . ?
N9 H9A 0.895(19) . ?
C43 C44 1.414(6) . ?
C43 F1 1.402(5) . ?
C43 F2 1.422(5) . ?
C43 F3 1.342(5) . ?
C44 O23 1.246(5) . ?
C44 O24 1.210(5) . ?
C45 C46 1.527(7) . ?
C45 F4A 1.383(7) . ?
C45 F4B 1.278(18) . ?
C45 F5A 1.293(6) . ?
C45 F5B 1.454(17) . ?
C45 F6A 1.290(6) . ?
C45 F6B 1.301(17) . ?
C46 O21 1.265(5) . ?
C46 O22 1.229(5) . ?
O21 H21 0.8400 . ?
O17 Cl5 1.432(4) . ?
O18 Cl5 1.419(3) . ?
O19 Cl5 1.424(4) . ?
O20 Cl5 1.444(3) . ?
O13A Cl4A 1.413(4) . ?
O13B Cl4B 1.50(2) . ?
O14 Cl4A 1.443(4) . ?
O14 Cl4B 1.239(8) . ?
O15 Cl4A 1.435(3) . ?
O15 Cl4B 1.384(7) . ?
O16 Cl4A 1.391(4) . ?
O16 Cl4B 1.459(8) . ?
O5 Cl2 1.400(4) . ?
O6 Cl2 1.426(3) . ?
O7 Cl2 1.455(4) . ?
O8 Cl2 1.441(3) . ?
O1 Cl1 1.433(2) . ?
O2 Cl1 1.440(2) . ?
O3 Cl1 1.447(2) . ?
O4 Cl1 1.443(2) . ?
O9 Cl3 1.437(3) . ?
O10 Cl3 1.440(2) . ?
O11 Cl3 1.441(2) . ?
O12 Cl3 1.441(3) . ?
O26 H26C 0.8703 . ?
O26 H26D 0.8693 . ?
O27 H27C 0.8691 . ?
O27 H27D 0.8694 . ?
O28 H28C 0.8690 . ?
O28 H28D 0.8712 . ?
O13 H13A 0.8703 . ?
O13 H13B 0.8695 . ?

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
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
N11 C22 H22A 109.4 . . ?
N11 C22 H22B 109.4 . . ?
N11 C22 C23 111.1(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N12 C23 C22 110.7(3) . . ?
N12 C23 H23A 109.5 . . ?
N12 C23 H23B 109.5 . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
N12 C24 H24A 108.8 . . ?
N12 C24 H24B 108.8 . . ?
N12 C24 C25 113.8(3) . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
N10 C25 C24 111.5(3) . . ?
N10 C25 H25A 109.3 . . ?
N10 C25 H25B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
N10 C26 H26A 109.4 . . ?
N10 C26 H26B 109.4 . . ?
N10 C26 C27 111.2(3) . . ?
C26 C27 H27A 110(2) . . ?
C26 C27 H27B 110(3) . . ?
H27A C27 H27B 107(3) . . ?
N11 C27 C26 112.1(3) . . ?
N11 C27 H27A 107(2) . . ?
N11 C27 H27B 110(3) . . ?
H28A C28 H28B 108.7 . . ?
C29 C28 H28A 110.5 . . ?
C29 C28 H28B 110.5 . . ?
N11 C28 H28A 110.5 . . ?
N11 C28 H28B 110.5 . . ?
N11 C28 C29 106.3(3) . . ?
N17 C29 C28 120.6(3) . . ?
N17 C29 N18 110.7(3) . . ?
N18 C29 C28 128.6(3) . . ?
C31 C30 H30 125.7 . . ?
C31 C30 N17 108.6(3) . . ?
N17 C30 H30 125.7 . . ?
C30 C31 H31 126.8 . . ?
C30 C31 N18 106.4(3) . . ?
N18 C31 H31 126.8 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N18 C32 H32A 109.5 . . ?
N18 C32 H32B 109.5 . . ?
N18 C32 H32C 109.5 . . ?
H33A C33 H33B 108.6 . . ?
C34 C33 H33A 110.4 . . ?
C34 C33 H33B 110.4 . . ?
N12 C33 H33A 110.4 . . ?
N12 C33 H33B 110.4 . . ?
N12 C33 C34 106.4(3) . . ?
N13 C34 C33 120.0(3) . . ?
N13 C34 N14 110.8(3) . . ?
N14 C34 C33 129.2(3) . . ?
C36 C35 H35 125.7 . . ?
C36 C35 N13 108.7(3) . . ?
N13 C35 H35 125.7 . . ?
C35 C36 H36 126.4 . . ?
C35 C36 N14 107.3(3) . . ?
N14 C36 H36 126.4 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N14 C37 H37A 109.5 . . ?
N14 C37 H37B 109.5 . . ?
N14 C37 H37C 109.5 . . ?
H38A C38 H38B 107.2 . . ?
C39 C38 H38A 107.9 . . ?
C39 C38 H38B 107.9 . . ?
N10 C38 H38A 107.9 . . ?
N10 C38 H38B 107.9 . . ?
N10 C38 C39 117.7(3) . . ?
N15 C39 C38 123.8(3) . . ?
N16 C39 C38 127.7(3) . . ?
N16 C39 N15 108.5(3) . . ?
C41 C40 H40 126.4 . . ?
C41 C40 N15 107.2(4) . . ?
N15 C40 H40 126.4 . . ?
C40 C41 H41 126.0 . . ?
C40 C41 N16 107.9(4) . . ?
N16 C41 H41 126.0 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N16 C42 H42A 109.5 . . ?
N16 C42 H42B 109.5 . . ?
N16 C42 H42C 109.5 . . ?
C25 N10 C26 114.7(3) . . ?
C25 N10 Cu2 98.22(19) . . ?
C26 N10 Cu2 106.36(18) . . ?
C38 N10 C25 115.0(2) . . ?
C38 N10 C26 114.8(3) . . ?
C38 N10 Cu2 105.44(19) . . ?
C22 N11 C27 111.8(3) . . ?
C22 N11 Cu2 109.2(2) . . ?
C27 N11 Cu2 106.69(19) . . ?
C28 N11 C22 114.1(3) . . ?
C28 N11 C27 110.1(3) . . ?
C28 N11 Cu2 104.5(2) . . ?
C23 N12 C24 113.0(3) . . ?
C23 N12 C33 112.5(3) . . ?
C23 N12 Cu2 103.7(2) . . ?
C24 N12 Cu2 108.69(19) . . ?
C33 N12 C24 111.3(3) . . ?
C33 N12 Cu2 107.19(19) . . ?
C34 N13 C35 106.4(3) . . ?
C34 N13 Cu2 112.2(2) . . ?
C35 N13 Cu2 141.1(2) . . ?
C34 N14 C36 106.8(3) . . ?
C34 N14 C37 127.7(3) . . ?
C36 N14 C37 125.4(3) . . ?
C39 N15 C40 109.2(4) . . ?
C39 N15 H15 129(3) . . ?
C40 N15 H15 121(3) . . ?
C39 N16 C41 107.1(4) . . ?
C39 N16 C42 127.4(4) . . ?
C41 N16 C42 125.3(4) . . ?
C29 N17 C30 106.7(3) . . ?
C29 N17 Cu2 109.7(2) . . ?
C30 N17 Cu2 143.1(2) . . ?
C29 N18 C31 107.5(3) . . ?
C29 N18 C32 126.7(3) . . ?
C31 N18 C32 125.9(3) . . ?
N11 Cu2 N10 82.96(10) . . ?
N12 Cu2 N10 85.13(10) . . ?
N12 Cu2 N11 85.88(11) . . ?
N13 Cu2 N10 99.08(11) . . ?
N13 Cu2 N11 168.82(11) . . ?
N13 Cu2 N12 83.35(11) . . ?
N13 Cu2 N17 106.78(12) . . ?
N17 Cu2 N10 106.49(11) . . ?
N17 Cu2 N11 82.96(11) . . ?
N17 Cu2 N12 162.69(12) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.8(2) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N2 C2 C1 111.6(2) . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N2 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
N2 C3 C4 109.9(3) . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N3 C4 C3 110.3(2) . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
N3 C5 H5A 109.0 . . ?
N3 C5 H5B 109.0 . . ?
N3 C5 C6 112.8(2) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N1 C6 C5 111.0(2) . . ?
N1 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
N3 C7 H7A 110.2 . . ?
N3 C7 H7B 110.2 . . ?
N3 C7 C8 107.7(2) . . ?
N4 C8 C7 121.4(3) . . ?
N4 C8 N5 110.8(3) . . ?
N5 C8 C7 127.9(3) . . ?
C10 C9 H9 125.7 . . ?
C10 C9 N4 108.6(3) . . ?
N4 C9 H9 125.7 . . ?
C9 C10 H10 126.7 . . ?
C9 C10 N5 106.7(3) . . ?
N5 C10 H10 126.7 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
N2 C12 H12A 110.2 . . ?
N2 C12 H12B 110.2 . . ?
N2 C12 C13 107.4(3) . . ?
N6 C13 C12 121.7(3) . . ?
N6 C13 N7 110.4(3) . . ?
N7 C13 C12 127.9(3) . . ?
C15 C14 H14 125.8 . . ?
C15 C14 N6 108.4(4) . . ?
N6 C14 H14 125.8 . . ?
C14 C15 H15A 126.5 . . ?
C14 C15 N7 107.0(4) . . ?
N7 C15 H15A 126.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
N1 C17 H17A 108.2 . . ?
N1 C17 H17B 108.2 . . ?
N1 C17 C18 116.3(2) . . ?
N8 C18 C17 128.1(3) . . ?
N9 C18 C17 124.1(3) . . ?
N9 C18 N8 107.7(3) . . ?
C20 C19 H19 126.3 . . ?
C20 C19 N9 107.4(3) . . ?
N9 C19 H19 126.3 . . ?
C19 C20 H20 126.4 . . ?
C19 C20 N8 107.2(3) . . ?
N8 C20 H20 126.4 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C21 H21A 109.5 . . ?
N8 C21 H21B 109.5 . . ?
N8 C21 H21C 109.5 . . ?
C1 N1 C6 113.6(2) . . ?
C1 N1 Cu1 106.34(18) . . ?
C6 N1 Cu1 101.20(17) . . ?
C17 N1 C1 114.3(2) . . ?
C17 N1 C6 112.9(2) . . ?
C17 N1 Cu1 107.19(18) . . ?
C2 N2 C3 112.8(2) . . ?
C2 N2 Cu1 104.40(18) . . ?
C3 N2 Cu1 109.51(19) . . ?
C12 N2 C2 110.7(2) . . ?
C12 N2 C3 112.2(2) . . ?
C12 N2 Cu1 106.8(2) . . ?
C4 N3 C5 111.9(2) . . ?
C4 N3 C7 112.5(2) . . ?
C4 N3 Cu1 102.70(18) . . ?
C5 N3 Cu1 109.33(17) . . ?
C7 N3 C5 112.2(2) . . ?
C7 N3 Cu1 107.67(18) . . ?
C8 N4 C9 106.5(3) . . ?
C8 N4 Cu1 112.0(2) . . ?
C9 N4 Cu1 141.3(2) . . ?
C8 N5 C10 107.4(3) . . ?
C8 N5 C11 126.7(3) . . ?
C10 N5 C11 125.9(3) . . ?
C13 N6 C14 106.7(3) . . ?
C13 N6 Cu1 109.6(2) . . ?
C14 N6 Cu1 142.1(3) . . ?
C13 N7 C15 107.6(3) . . ?
C13 N7 C16 125.6(4) . . ?
C15 N7 C16 126.7(4) . . ?
C18 N8 C20 108.7(3) . . ?
C18 N8 C21 127.7(3) . . ?
C20 N8 C21 123.6(3) . . ?
C18 N9 C19 109.0(3) . . ?
C18 N9 H9A 123(3) . . ?
C19 N9 H9A 128(3) . . ?
N2 Cu1 N1 84.44(10) . . ?
N2 Cu1 N3 85.67(10) . . ?
N3 Cu1 N1 84.90(10) . . ?
N4 Cu1 N1 101.92(11) . . ?
N4 Cu1 N2 167.40(11) . . ?
N4 Cu1 N3 84.10(11) . . ?
N4 Cu1 N6 103.00(12) . . ?
N6 Cu1 N1 115.70(11) . . ?
N6 Cu1 N2 83.57(11) . . ?
N6 Cu1 N3 155.55(12) . . ?
C44 C43 F2 115.3(4) . . ?
F1 C43 C44 117.1(3) . . ?
F1 C43 F2 98.4(4) . . ?
F3 C43 C44 116.4(4) . . ?
F3 C43 F1 103.9(3) . . ?
F3 C43 F2 103.4(3) . . ?
O23 C44 C43 112.6(4) . . ?
O24 C44 C43 114.5(4) . . ?
O24 C44 O23 132.6(5) . . ?
F4A C45 C46 107.0(4) . . ?
F4B C45 C46 118.8(8) . . ?
F4B C45 F5B 109.4(14) . . ?
F4B C45 F6B 96.3(15) . . ?
F5A C45 C46 114.0(4) . . ?
F5A C45 F4A 103.5(5) . . ?
F5B C45 C46 110.0(8) . . ?
F6A C45 C46 112.7(4) . . ?
F6A C45 F4A 103.2(5) . . ?
F6A C45 F5A 115.0(6) . . ?
F6B C45 C46 118.7(10) . . ?
F6B C45 F5B 101.8(12) . . ?
O21 C46 C45 112.3(4) . . ?
O22 C46 C45 118.2(4) . . ?
O22 C46 O21 129.4(5) . . ?
C46 O21 H21 109.5 . . ?
O17 Cl5 O20 107.8(2) . . ?
O18 Cl5 O17 109.5(2) . . ?
O18 Cl5 O19 110.3(3) . . ?
O18 Cl5 O20 109.20(19) . . ?
O19 Cl5 O17 111.7(3) . . ?
O19 Cl5 O20 108.3(2) . . ?
O13A Cl4A O14 107.8(3) . . ?
O13A Cl4A O15 106.9(3) . . ?
O15 Cl4A O14 107.0(2) . . ?
O16 Cl4A O13A 109.5(3) . . ?
O16 Cl4A O14 111.9(3) . . ?
O16 Cl4A O15 113.4(3) . . ?
O14 Cl4B O13B 95.4(10) . . ?
O14 Cl4B O15 123.6(6) . . ?
O14 Cl4B O16 120.9(6) . . ?
O15 Cl4B O13B 94.2(9) . . ?
O15 Cl4B O16 112.4(5) . . ?
O16 Cl4B O13B 98.2(9) . . ?
O5 Cl2 O6 110.2(2) . . ?
O5 Cl2 O7 109.6(3) . . ?
O5 Cl2 O8 110.4(2) . . ?
O6 Cl2 O7 108.5(2) . . ?
O6 Cl2 O8 110.5(2) . . ?
O8 Cl2 O7 107.4(2) . . ?
O1 Cl1 O2 109.19(15) . . ?
O1 Cl1 O3 109.74(16) . . ?
O1 Cl1 O4 109.73(15) . . ?
O2 Cl1 O3 109.11(15) . . ?
O2 Cl1 O4 110.22(15) . . ?
O4 Cl1 O3 108.84(15) . . ?
O9 Cl3 O10 108.37(15) . . ?
O9 Cl3 O11 109.82(16) . . ?
O9 Cl3 O12 109.94(18) . . ?
O10 Cl3 O11 109.83(16) . . ?
O10 Cl3 O12 108.92(15) . . ?
O11 Cl3 O12 109.94(16) . . ?
H26C O26 H26D 109.5 . . ?
H27C O27 H27D 109.4 . . ?
H28C O28 H28D 109.4 . . ?
H13A O13 H13B 109.4 . . ?

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
C22 C23 N12 C24 -70.6(4) . . . . ?
C22 C23 N12 C33 162.4(3) . . . . ?
C22 C23 N12 Cu2 46.9(3) . . . . ?
C23 C22 N11 C27 132.8(3) . . . . ?
C23 C22 N11 C28 -101.5(3) . . . . ?
C23 C22 N11 Cu2 14.9(3) . . . . ?
C24 C25 N10 C26 -64.0(3) . . . . ?
C24 C25 N10 C38 159.6(3) . . . . ?
C24 C25 N10 Cu2 48.3(3) . . . . ?
C25 C24 N12 C23 133.6(3) . . . . ?
C25 C24 N12 C33 -98.7(3) . . . . ?
C25 C24 N12 Cu2 19.1(3) . . . . ?
C26 C27 N11 C22 -71.0(3) . . . . ?
C26 C27 N11 C28 161.1(3) . . . . ?
C26 C27 N11 Cu2 48.3(3) . . . . ?
C27 C26 N10 C25 130.0(3) . . . . ?
C27 C26 N10 C38 -93.6(3) . . . . ?
C27 C26 N10 Cu2 22.6(3) . . . . ?
C28 C29 N17 C30 179.5(3) . . . . ?
C28 C29 N17 Cu2 -6.7(4) . . . . ?
C28 C29 N18 C31 -179.6(4) . . . . ?
C28 C29 N18 C32 0.0(6) . . . . ?
C29 C28 N11 C22 157.4(3) . . . . ?
C29 C28 N11 C27 -75.9(3) . . . . ?
C29 C28 N11 Cu2 38.3(3) . . . . ?
C30 C31 N18 C29 0.2(4) . . . . ?
C30 C31 N18 C32 -179.4(3) . . . . ?
C31 C30 N17 C29 0.2(4) . . . . ?
C31 C30 N17 Cu2 -170.0(3) . . . . ?
C33 C34 N13 C35 -178.8(3) . . . . ?
C33 C34 N13 Cu2 -3.5(4) . . . . ?
C33 C34 N14 C36 178.5(3) . . . . ?
C33 C34 N14 C37 -3.3(6) . . . . ?
C34 C33 N12 C23 -147.0(3) . . . . ?
C34 C33 N12 C24 85.1(3) . . . . ?
C34 C33 N12 Cu2 -33.6(3) . . . . ?
C35 C36 N14 C34 0.5(4) . . . . ?
C35 C36 N14 C37 -177.7(3) . . . . ?
C36 C35 N13 C34 0.0(4) . . . . ?
C36 C35 N13 Cu2 -173.1(3) . . . . ?
C38 C39 N15 C40 178.8(3) . . . . ?
C38 C39 N16 C41 -179.3(3) . . . . ?
C38 C39 N16 C42 -3.1(6) . . . . ?
C39 C38 N10 C25 66.5(4) . . . . ?
C39 C38 N10 C26 -69.8(4) . . . . ?
C39 C38 N10 Cu2 173.5(2) . . . . ?
C40 C41 N16 C39 1.5(4) . . . . ?
C40 C41 N16 C42 -174.8(4) . . . . ?
C41 C40 N15 C39 0.2(5) . . . . ?
N10 C26 C27 N11 -48.4(4) . . . . ?
N10 C38 C39 N15 90.7(4) . . . . ?
N10 C38 C39 N16 -91.6(4) . . . . ?
N11 C22 C23 N12 -42.4(4) . . . . ?
N11 C28 C29 N17 -22.8(4) . . . . ?
N11 C28 C29 N18 156.7(3) . . . . ?
N12 C24 C25 N10 -50.1(4) . . . . ?
N12 C33 C34 N13 26.0(4) . . . . ?
N12 C33 C34 N14 -153.0(3) . . . . ?
N13 C34 N14 C36 -0.5(4) . . . . ?
N13 C34 N14 C37 177.6(3) . . . . ?
N13 C35 C36 N14 -0.3(4) . . . . ?
N14 C34 N13 C35 0.3(4) . . . . ?
N14 C34 N13 Cu2 175.6(2) . . . . ?
N15 C39 N16 C41 -1.3(4) . . . . ?
N15 C39 N16 C42 174.8(4) . . . . ?
N15 C40 C41 N16 -1.1(5) . . . . ?
N16 C39 N15 C40 0.7(4) . . . . ?
N17 C29 N18 C31 -0.1(4) . . . . ?
N17 C29 N18 C32 179.6(3) . . . . ?
N17 C30 C31 N18 -0.3(4) . . . . ?
N18 C29 N17 C30 -0.1(4) . . . . ?
N18 C29 N17 Cu2 173.7(2) . . . . ?
C1 C2 N2 C3 -68.2(3) . . . . ?
C1 C2 N2 C12 165.1(3) . . . . ?
C1 C2 N2 Cu1 50.6(3) . . . . ?
C2 C1 N1 C6 130.9(3) . . . . ?
C2 C1 N1 C17 -97.6(3) . . . . ?
C2 C1 N1 Cu1 20.5(3) . . . . ?
C3 C4 N3 C5 -68.1(3) . . . . ?
C3 C4 N3 C7 164.6(3) . . . . ?
C3 C4 N3 Cu1 49.1(3) . . . . ?
C4 C3 N2 C2 135.0(3) . . . . ?
C4 C3 N2 C12 -99.2(3) . . . . ?
C4 C3 N2 Cu1 19.2(3) . . . . ?
C5 C6 N1 C1 -67.1(3) . . . . ?
C5 C6 N1 C17 160.7(2) . . . . ?
C5 C6 N1 Cu1 46.4(2) . . . . ?
C6 C5 N3 C4 134.3(3) . . . . ?
C6 C5 N3 C7 -98.2(3) . . . . ?
C6 C5 N3 Cu1 21.2(3) . . . . ?
C7 C8 N4 C9 179.7(3) . . . . ?
C7 C8 N4 Cu1 2.2(4) . . . . ?
C7 C8 N5 C10 -179.4(3) . . . . ?
C7 C8 N5 C11 1.5(5) . . . . ?
C8 C7 N3 C4 -139.0(3) . . . . ?
C8 C7 N3 C5 93.8(3) . . . . ?
C8 C7 N3 Cu1 -26.5(3) . . . . ?
C9 C10 N5 C8 -0.1(4) . . . . ?
C9 C10 N5 C11 178.9(3) . . . . ?
C10 C9 N4 C8 -0.5(4) . . . . ?
C10 C9 N4 Cu1 175.8(3) . . . . ?
C12 C13 N6 C14 -178.2(3) . . . . ?
C12 C13 N6 Cu1 -9.3(4) . . . . ?
C12 C13 N7 C15 177.8(4) . . . . ?
C12 C13 N7 C16 0.0(7) . . . . ?
C13 C12 N2 C2 -82.2(3) . . . . ?
C13 C12 N2 C3 150.8(3) . . . . ?
C13 C12 N2 Cu1 30.8(3) . . . . ?
C14 C15 N7 C13 0.1(5) . . . . ?
C14 C15 N7 C16 177.8(4) . . . . ?
C15 C14 N6 C13 0.5(4) . . . . ?
C15 C14 N6 Cu1 -162.3(3) . . . . ?
C17 C18 N8 C20 -177.0(3) . . . . ?
C17 C18 N8 C21 0.6(5) . . . . ?
C17 C18 N9 C19 176.8(3) . . . . ?
C18 C17 N1 C1 -63.9(3) . . . . ?
C18 C17 N1 C6 68.0(3) . . . . ?
C18 C17 N1 Cu1 178.6(2) . . . . ?
C19 C20 N8 C18 0.9(4) . . . . ?
C19 C20 N8 C21 -176.8(3) . . . . ?
C20 C19 N9 C18 0.1(4) . . . . ?
N1 C1 C2 N2 -48.7(3) . . . . ?
N1 C17 C18 N8 -86.9(4) . . . . ?
N1 C17 C18 N9 97.5(4) . . . . ?
N2 C3 C4 N3 -47.0(3) . . . . ?
N2 C12 C13 N6 -15.5(4) . . . . ?
N2 C12 C13 N7 167.3(3) . . . . ?
N3 C5 C6 N1 -48.5(3) . . . . ?
N3 C7 C8 N4 17.6(4) . . . . ?
N3 C7 C8 N5 -163.3(3) . . . . ?
N4 C8 N5 C10 -0.2(4) . . . . ?
N4 C8 N5 C11 -179.3(3) . . . . ?
N4 C9 C10 N5 0.4(4) . . . . ?
N5 C8 N4 C9 0.5(4) . . . . ?
N5 C8 N4 Cu1 -177.1(2) . . . . ?
N6 C13 N7 C15 0.3(4) . . . . ?
N6 C13 N7 C16 -177.5(4) . . . . ?
N6 C14 C15 N7 -0.4(5) . . . . ?
N7 C13 N6 C14 -0.5(4) . . . . ?
N7 C13 N6 Cu1 168.4(2) . . . . ?
N8 C18 N9 C19 0.4(3) . . . . ?
N9 C18 N8 C20 -0.8(3) . . . . ?
N9 C18 N8 C21 176.8(3) . . . . ?
N9 C19 C20 N8 -0.6(4) . . . . ?
F1 C43 C44 O23 31.8(6) . . . . ?
F1 C43 C44 O24 -154.0(4) . . . . ?
F2 C43 C44 O23 146.8(4) . . . . ?
F2 C43 C44 O24 -39.0(6) . . . . ?
F3 C43 C44 O23 -91.9(5) . . . . ?
F3 C43 C44 O24 82.3(5) . . . . ?
F4A C45 C46 O21 -117.1(5) . . . . ?
F4A C45 C46 O22 64.0(6) . . . . ?
F4B C45 C46 O21 -66.7(16) . . . . ?
F4B C45 C46 O22 114.4(16) . . . . ?
F5A C45 C46 O21 -3.3(7) . . . . ?
F5A C45 C46 O22 177.7(5) . . . . ?
F5B C45 C46 O21 60.4(10) . . . . ?
F5B C45 C46 O22 -118.5(9) . . . . ?
F6A C45 C46 O21 130.1(5) . . . . ?
F6A C45 C46 O22 -48.8(7) . . . . ?
F6B C45 C46 O21 177.0(12) . . . . ?
F6B C45 C46 O22 -1.9(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_mb_cg005_0m
_database_code_depnum_ccdc_archive 'CCDC 1043401'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;
_audit_creation_date             2015-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_shelxl_version_number           2014/6
_chemical_name_common            'Copper NOTThia complex perchlorate'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H24 Cu N6 S3, 2(Cl O4)'
_chemical_formula_sum            'C18 H24 Cl2 Cu N6 O8 S3'
_chemical_formula_weight         683.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.6700(12)
_cell_length_b                   15.8947(11)
_cell_length_c                   23.4201(12)
_cell_angle_alpha                90
_cell_angle_beta                 129.627(3)
_cell_angle_gamma                90
_cell_volume                     5066.3(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1050 before and 0.0328 after correction.
The Ratio of minimum to maximum transmission is 0.9423.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51490
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         1.496
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle fixed chi diffractometer'
_diffrn_measurement_device_type  'Bruker Apex-II Quazar'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10186
_reflns_number_total             11650
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         11650
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.040
_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)+(0.0338P)²+3.7717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0696
_refine_special_details          
'One perchlorate anion refined with 50:50 disorder (rotation about one Cl-O bond). 2 reflections omitted due to beamstop shadow.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1-O4 \\sim Cl1-O3 \\sim Cl1-O1 \\sim Cl1-O1A \\sim Cl1-O2A \\sim Cl1-O2
\\sim Cl1-O3A
 with sigma of 0.02
3. Rigid bond restraints
 Cl1, O4, O1A, O2, O3, O3A, O2A, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(O3A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O1) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 Cl1, O4, O1A, O2, O3, O3A, O2A, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O1A)=Sof(O3A)=Sof(O2A)=1-FVAR(1)
 Sof(O2)=Sof(O3)=Sof(O1)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C11(H11A,H11B), C15(H15A,H15B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
  C29(H29A,H29B), C33(H33A,H33B)
7.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C13(H13), C14(H14), C17(H17), C18(H18), C27(H27), C28(H28),
 C31(H31), C32(H32), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.56000(2) 0.25680(2) 0.36689(2) 0.01059(5) Uani 1 1 d . . . . .
S1 S 0.31871(3) 0.44208(3) 0.22502(2) 0.02027(9) Uani 1 1 d . . . . .
S2 S 0.46522(3) 0.08899(3) 0.17140(2) 0.01772(8) Uani 1 1 d . . . . .
S3 S 0.84251(3) 0.38646(3) 0.47860(3) 0.02318(10) Uani 1 1 d . . . . .
N1 N 0.46817(9) 0.28946(8) 0.40151(7) 0.0118(2) Uani 1 1 d . . . . .
N2 N 0.49789(9) 0.13583(8) 0.35793(7) 0.0127(2) Uani 1 1 d . . . . .
N3 N 0.66295(9) 0.22600(8) 0.47656(7) 0.0121(2) Uani 1 1 d . . . . .
N4 N 0.45055(9) 0.32953(8) 0.28128(7) 0.0129(2) Uani 1 1 d . . . . .
N5 N 0.56738(9) 0.18280(8) 0.28636(7) 0.0134(2) Uani 1 1 d . . . . .
N6 N 0.66588(9) 0.33557(8) 0.39179(7) 0.0126(2) Uani 1 1 d . . . . .
C1 C 0.38892(11) 0.22619(10) 0.36405(9) 0.0146(3) Uani 1 1 d . . . . .
H1A H 0.3412 0.2389 0.3104 0.017 Uiso 1 1 calc R . . . .
H1B H 0.3537 0.2289 0.3841 0.017 Uiso 1 1 calc R . . . .
C2 C 0.42999(12) 0.13811(10) 0.37531(9) 0.0153(3) Uani 1 1 d . . . . .
H2A H 0.4658 0.1205 0.4273 0.018 Uiso 1 1 calc R . . . .
H2B H 0.3753 0.0981 0.3427 0.018 Uiso 1 1 calc R . . . .
C3 C 0.58979(12) 0.08830(9) 0.41498(8) 0.0149(3) Uani 1 1 d . . . . .
H3A H 0.6277 0.0801 0.3976 0.018 Uiso 1 1 calc R . . . .
H3B H 0.5727 0.0321 0.4221 0.018 Uiso 1 1 calc R . . . .
C4 C 0.65266(12) 0.13550(9) 0.48858(8) 0.0163(3) Uani 1 1 d . . . . .
H4A H 0.6218 0.1319 0.5119 0.020 Uiso 1 1 calc R . . . .
H4B H 0.7185 0.1092 0.5225 0.020 Uiso 1 1 calc R . . . .
C5 C 0.64279(11) 0.28547(10) 0.51530(8) 0.0136(3) Uani 1 1 d . . . . .
H5A H 0.6601 0.3433 0.5115 0.016 Uiso 1 1 calc R . . . .
H5B H 0.6855 0.2705 0.5685 0.016 Uiso 1 1 calc R . . . .
C6 C 0.53571(11) 0.28419(10) 0.48338(8) 0.0139(3) Uani 1 1 d . . . . .
H6A H 0.5228 0.2316 0.4986 0.017 Uiso 1 1 calc R . . . .
H6B H 0.5236 0.3322 0.5035 0.017 Uiso 1 1 calc R . . . .
C7 C 0.42899(12) 0.37390(10) 0.37088(8) 0.0142(3) Uani 1 1 d . . . . .
H7A H 0.4785 0.4173 0.4043 0.017 Uiso 1 1 calc R . . . .
H7B H 0.3693 0.3842 0.3653 0.017 Uiso 1 1 calc R . . . .
C8 C 0.40454(11) 0.37746(9) 0.29620(8) 0.0134(3) Uani 1 1 d . . . . .
C9 C 0.34895(12) 0.40491(11) 0.17290(9) 0.0199(3) Uani 1 1 d . . . . .
H9 H 0.3201 0.4233 0.1243 0.024 Uiso 1 1 calc R . . . .
C10 C 0.41988(11) 0.34561(10) 0.21125(8) 0.0156(3) Uani 1 1 d . . . . .
H10 H 0.4464 0.3174 0.1918 0.019 Uiso 1 1 calc R . . . .
C11 C 0.44718(12) 0.09977(10) 0.28340(8) 0.0157(3) Uani 1 1 d . . . . .
H11A H 0.3782 0.1195 0.2494 0.019 Uiso 1 1 calc R . . . .
H11B H 0.4467 0.0376 0.2861 0.019 Uiso 1 1 calc R . . . .
C12 C 0.49803(11) 0.12569(9) 0.25366(8) 0.0127(3) Uani 1 1 d . . . . .
C13 C 0.55131(12) 0.15466(10) 0.18243(9) 0.0179(3) Uani 1 1 d . . . . .
H13 H 0.5641 0.1591 0.1488 0.021 Uiso 1 1 calc R . . . .
C14 C 0.59797(11) 0.19892(10) 0.24598(8) 0.0153(3) Uani 1 1 d . . . . .
H14 H 0.6483 0.2384 0.2618 0.018 Uiso 1 1 calc R . . . .
C15 C 0.76154(11) 0.24470(10) 0.49978(9) 0.0169(3) Uani 1 1 d . . . . .
H15A H 0.7862 0.1956 0.4899 0.020 Uiso 1 1 calc R . . . .
H15B H 0.8087 0.2572 0.5535 0.020 Uiso 1 1 calc R . . . .
C16 C 0.75150(11) 0.31933(10) 0.45627(8) 0.0142(3) Uani 1 1 d . . . . .
C17 C 0.76059(14) 0.43772(11) 0.39556(11) 0.0237(4) Uani 1 1 d . . . . .
H17 H 0.7764 0.4843 0.3794 0.028 Uiso 1 1 calc R . . . .
C18 C 0.67066(13) 0.40245(10) 0.35649(9) 0.0175(3) Uani 1 1 d . . . . .
H18 H 0.6155 0.4219 0.3089 0.021 Uiso 1 1 calc R . . . .
Cu2 Cu 0.05611(2) 0.24247(2) 0.36644(2) 0.00992(5) Uani 1 1 d . . . . .
S4 S 0.35806(3) 0.14117(3) 0.50487(2) 0.02104(9) Uani 1 1 d . . . . .
S5 S -0.03929(3) 0.41111(2) 0.16918(2) 0.01585(8) Uani 1 1 d . . . . .
S6 S -0.17352(3) 0.05202(3) 0.21876(2) 0.01822(8) Uani 1 1 d . . . . .
N7 N 0.14552(9) 0.28171(8) 0.47429(7) 0.0110(2) Uani 1 1 d . . . . .
N8 N -0.02093(9) 0.36131(8) 0.34837(7) 0.0119(2) Uani 1 1 d . . . . .
N9 N -0.04318(9) 0.20495(8) 0.39249(7) 0.0125(2) Uani 1 1 d . . . . .
N10 N 0.17651(9) 0.17328(8) 0.40337(7) 0.0129(2) Uani 1 1 d . . . . .
N11 N 0.06445(9) 0.32222(8) 0.28735(7) 0.0133(2) Uani 1 1 d . . . . .
N12 N -0.04095(9) 0.16469(8) 0.28093(7) 0.0129(2) Uani 1 1 d . . . . .
C19 C 0.12427(12) 0.37075(9) 0.48103(8) 0.0143(3) Uani 1 1 d . . . . .
H19A H 0.1868 0.4014 0.5171 0.017 Uiso 1 1 calc R . . . .
H19B H 0.0871 0.3714 0.4994 0.017 Uiso 1 1 calc R . . . .
C20 C 0.06476(11) 0.41410(9) 0.40604(8) 0.0137(3) Uani 1 1 d . . . . .
H20A H 0.0415 0.4693 0.4089 0.016 Uiso 1 1 calc R . . . .
H20B H 0.1068 0.4239 0.3924 0.016 Uiso 1 1 calc R . . . .
C21 C -0.09343(11) 0.35371(10) 0.36089(9) 0.0147(3) Uani 1 1 d . . . . .
H21A H -0.1507 0.3903 0.3254 0.018 Uiso 1 1 calc R . . . .
H21B H -0.0629 0.3726 0.4117 0.018 Uiso 1 1 calc R . . . .
C22 C -0.12729(11) 0.26309(10) 0.35065(9) 0.0145(3) Uani 1 1 d . . . . .
H22A H -0.1658 0.2570 0.3677 0.017 Uiso 1 1 calc R . . . .
H22B H -0.1706 0.2484 0.2973 0.017 Uiso 1 1 calc R . . . .
C23 C 0.01704(11) 0.21254(10) 0.47386(8) 0.0135(3) Uani 1 1 d . . . . .
H23A H 0.0062 0.1626 0.4931 0.016 Uiso 1 1 calc R . . . .
H23B H -0.0037 0.2630 0.4855 0.016 Uiso 1 1 calc R . . . .
C24 C 0.12580(11) 0.21950(10) 0.51172(8) 0.0133(3) Uani 1 1 d . . . . .
H24A H 0.1624 0.2367 0.5639 0.016 Uiso 1 1 calc R . . . .
H24B H 0.1505 0.1636 0.5118 0.016 Uiso 1 1 calc R . . . .
C25 C 0.24868(11) 0.27287(10) 0.50486(8) 0.0151(3) Uani 1 1 d . . . . .
H25A H 0.2924 0.2651 0.5593 0.018 Uiso 1 1 calc R . . . .
H25B H 0.2697 0.3241 0.4943 0.018 Uiso 1 1 calc R . . . .
C26 C 0.25472(11) 0.19782(9) 0.46914(8) 0.0136(3) Uani 1 1 d . . . . .
C27 C 0.29290(14) 0.08065(10) 0.42604(10) 0.0226(4) Uani 1 1 d . . . . .
H27 H 0.3196 0.0356 0.4172 0.027 Uiso 1 1 calc R . . . .
C28 C 0.19783(13) 0.10631(10) 0.37817(10) 0.0181(3) Uani 1 1 d . . . . .
H28 H 0.1501 0.0804 0.3314 0.022 Uiso 1 1 calc R . . . .
C29 C -0.06972(11) 0.39434(10) 0.27347(8) 0.0146(3) Uani 1 1 d . . . . .
H29A H -0.0773 0.4561 0.2732 0.018 Uiso 1 1 calc R . . . .
H29B H -0.1360 0.3692 0.2380 0.018 Uiso 1 1 calc R . . . .
C30 C -0.01026(11) 0.37386(9) 0.24994(8) 0.0121(3) Uani 1 1 d . . . . .
C31 C 0.05646(12) 0.35354(10) 0.18714(9) 0.0173(3) Uani 1 1 d . . . . .
H31 H 0.0740 0.3519 0.1563 0.021 Uiso 1 1 calc R . . . .
C32 C 0.10288(12) 0.31109(10) 0.25157(9) 0.0158(3) Uani 1 1 d . . . . .
H32 H 0.1581 0.2760 0.2710 0.019 Uiso 1 1 calc R . . . .
C33 C -0.07406(12) 0.11870(10) 0.36354(8) 0.0153(3) Uani 1 1 d . . . . .
H33A H -0.1352 0.1042 0.3548 0.018 Uiso 1 1 calc R . . . .
H33B H -0.0223 0.0780 0.3994 0.018 Uiso 1 1 calc R . . . .
C34 C -0.09110(11) 0.11602(9) 0.29168(8) 0.0136(3) Uani 1 1 d . . . . .
C35 C -0.13598(12) 0.09007(10) 0.17155(9) 0.0179(3) Uani 1 1 d . . . . .
H35 H -0.1610 0.0721 0.1237 0.022 Uiso 1 1 calc R . . . .
C36 C -0.06542(11) 0.14948(10) 0.21271(8) 0.0153(3) Uani 1 1 d . . . . .
H36 H -0.0354 0.1782 0.1961 0.018 Uiso 1 1 calc R . . . .
Cl1 Cl 0.11949(3) 0.12743(3) 0.15059(2) 0.02412(9) Uani 1 1 d D U . . .
O4 O 0.08887(11) 0.05712(9) 0.10255(9) 0.0366(3) Uani 1 1 d D U . . .
O1A O 0.1996(8) 0.1769(8) 0.1731(4) 0.058(3) Uani 0.44(2) 1 d D U P A 2
O2 O 0.1148(9) 0.0991(5) 0.2061(5) 0.0483(18) Uani 0.56(2) 1 d D U P A 1
O3 O 0.0601(7) 0.1972(4) 0.1111(4) 0.0348(13) Uani 0.56(2) 1 d D U P A 1
Cl2 Cl 0.15284(3) 0.53253(2) 0.03049(2) 0.01156(7) Uani 1 1 d . . . . .
O5 O 0.20043(8) 0.48973(7) 0.00620(6) 0.0178(2) Uani 1 1 d . . . . .
O6 O 0.22275(9) 0.58861(8) 0.09095(7) 0.0244(3) Uani 1 1 d . . . . .
O7 O 0.12005(9) 0.47193(7) 0.05614(7) 0.0194(2) Uani 1 1 d . . . . .
O8 O 0.07138(9) 0.58059(8) -0.02996(7) 0.0261(3) Uani 1 1 d . . . . .
Cl3 Cl 0.37317(3) 0.89604(2) 0.34781(2) 0.01478(8) Uani 1 1 d . . . . .
O9 O 0.43195(10) 0.89130(8) 0.32517(7) 0.0258(3) Uani 1 1 d . . . . .
O10 O 0.43341(9) 0.92608(8) 0.42356(6) 0.0212(2) Uani 1 1 d . . . . .
O11 O 0.33375(10) 0.81430(8) 0.34231(8) 0.0296(3) Uani 1 1 d . . . . .
O12 O 0.29385(9) 0.95466(8) 0.30070(8) 0.0339(3) Uani 1 1 d . . . . .
Cl4 Cl 0.65687(3) 0.53622(2) 0.53033(2) 0.01175(7) Uani 1 1 d . . . . .
O13 O 0.69848(9) 0.49566(8) 0.50051(7) 0.0213(3) Uani 1 1 d . . . . .
O14 O 0.73298(9) 0.58553(8) 0.59423(7) 0.0237(3) Uani 1 1 d . . . . .
O15 O 0.62198(9) 0.47377(7) 0.55299(7) 0.0202(2) Uani 1 1 d . . . . .
O16 O 0.57812(9) 0.59070(8) 0.47518(7) 0.0251(3) Uani 1 1 d . . . . .
O3A O 0.0328(8) 0.1848(6) 0.1106(5) 0.047(2) Uani 0.44(2) 1 d D U P A 2
O2A O 0.1451(8) 0.1137(7) 0.2216(4) 0.041(2) Uani 0.44(2) 1 d D U P A 2
O1 O 0.2170(3) 0.1437(7) 0.1718(3) 0.0627(16) Uani 0.56(2) 1 d D U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.2887(12) . ?
Cu1 N2 2.1568(13) . ?
Cu1 N3 2.0460(13) . ?
Cu1 N4 2.0372(13) . ?
Cu1 N5 2.2959(13) . ?
Cu1 N6 2.0040(13) . ?
S1 C8 1.7057(15) . ?
S1 C9 1.7194(17) . ?
S2 C12 1.7214(15) . ?
S2 C13 1.7232(16) . ?
S3 C16 1.7103(16) . ?
S3 C17 1.718(2) . ?
N1 C1 1.4747(19) . ?
N1 C6 1.4794(18) . ?
N1 C7 1.4703(19) . ?
N2 C2 1.4931(19) . ?
N2 C3 1.4918(19) . ?
N2 C11 1.4775(19) . ?
N3 C4 1.4990(19) . ?
N3 C5 1.5021(18) . ?
N3 C15 1.487(2) . ?
N4 C8 1.314(2) . ?
N4 C10 1.3839(19) . ?
N5 C12 1.310(2) . ?
N5 C14 1.3801(19) . ?
N6 C16 1.312(2) . ?
N6 C18 1.382(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.521(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.525(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.528(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.512(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.353(2) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.504(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.351(2) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.499(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.350(2) . ?
C18 H18 0.9500 . ?
Cu2 N7 2.0432(12) . ?
Cu2 N8 2.2058(13) . ?
Cu2 N9 2.2740(12) . ?
Cu2 N10 2.0339(13) . ?
Cu2 N11 2.3256(13) . ?
Cu2 N12 2.0246(13) . ?
S4 C26 1.7019(15) . ?
S4 C27 1.7170(19) . ?
S5 C30 1.7185(15) . ?
S5 C31 1.7232(16) . ?
S6 C34 1.7029(15) . ?
S6 C35 1.7216(17) . ?
N7 C19 1.4981(18) . ?
N7 C24 1.5024(18) . ?
N7 C25 1.4799(19) . ?
N8 C20 1.4873(19) . ?
N8 C21 1.4902(19) . ?
N8 C29 1.4720(18) . ?
N9 C22 1.4714(19) . ?
N9 C23 1.4805(18) . ?
N9 C33 1.4714(19) . ?
N10 C26 1.311(2) . ?
N10 C28 1.3809(19) . ?
N11 C30 1.3072(19) . ?
N11 C32 1.3858(19) . ?
N12 C34 1.316(2) . ?
N12 C36 1.3847(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.520(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.519(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.523(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.499(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.358(2) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.501(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.351(2) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.510(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.357(2) . ?
C36 H36 0.9500 . ?
Cl1 O4 1.4252(14) . ?
Cl1 O1A 1.396(6) . ?
Cl1 O2 1.427(6) . ?
Cl1 O3 1.396(6) . ?
Cl1 O3A 1.491(8) . ?
Cl1 O2A 1.435(7) . ?
Cl1 O1 1.481(5) . ?
Cl2 O5 1.4504(11) . ?
Cl2 O6 1.4472(12) . ?
Cl2 O7 1.4381(11) . ?
Cl2 O8 1.4355(12) . ?
Cl3 O9 1.4380(12) . ?
Cl3 O10 1.4490(12) . ?
Cl3 O11 1.4405(12) . ?
Cl3 O12 1.4413(13) . ?
Cl4 O13 1.4487(11) . ?
Cl4 O14 1.4476(12) . ?
Cl4 O15 1.4368(11) . ?
Cl4 O16 1.4360(12) . ?

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 Cu1 N5 146.28(5) . . ?
N2 Cu1 N1 78.75(5) . . ?
N2 Cu1 N5 75.83(5) . . ?
N3 Cu1 N1 82.71(5) . . ?
N3 Cu1 N2 84.18(5) . . ?
N3 Cu1 N5 115.96(5) . . ?
N4 Cu1 N1 77.14(5) . . ?
N4 Cu1 N2 107.78(5) . . ?
N4 Cu1 N3 153.79(5) . . ?
N4 Cu1 N5 89.88(5) . . ?
N6 Cu1 N1 119.77(5) . . ?
N6 Cu1 N2 155.22(5) . . ?
N6 Cu1 N3 82.33(5) . . ?
N6 Cu1 N4 93.21(5) . . ?
N6 Cu1 N5 91.58(5) . . ?
C8 S1 C9 90.10(8) . . ?
C12 S2 C13 89.54(8) . . ?
C16 S3 C17 90.04(8) . . ?
C1 N1 Cu1 104.67(9) . . ?
C1 N1 C6 114.05(12) . . ?
C6 N1 Cu1 106.15(9) . . ?
C7 N1 Cu1 104.69(9) . . ?
C7 N1 C1 111.05(12) . . ?
C7 N1 C6 115.07(12) . . ?
C2 N2 Cu1 113.53(9) . . ?
C3 N2 Cu1 99.72(9) . . ?
C3 N2 C2 111.90(12) . . ?
C11 N2 Cu1 110.39(9) . . ?
C11 N2 C2 110.13(12) . . ?
C11 N2 C3 110.81(12) . . ?
C4 N3 Cu1 110.38(9) . . ?
C4 N3 C5 112.74(12) . . ?
C5 N3 Cu1 104.13(9) . . ?
C15 N3 Cu1 107.92(9) . . ?
C15 N3 C4 112.17(12) . . ?
C15 N3 C5 109.10(12) . . ?
C8 N4 Cu1 115.30(10) . . ?
C8 N4 C10 111.54(13) . . ?
C10 N4 Cu1 132.81(10) . . ?
C12 N5 Cu1 108.26(10) . . ?
C12 N5 C14 110.93(13) . . ?
C14 N5 Cu1 136.06(10) . . ?
C16 N6 Cu1 112.91(10) . . ?
C16 N6 C18 111.97(14) . . ?
C18 N6 Cu1 135.11(11) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 110.95(12) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N2 C2 C1 110.65(12) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 C4 110.82(12) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N3 C4 C3 110.37(12) . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N3 C5 H5A 109.0 . . ?
N3 C5 H5B 109.0 . . ?
N3 C5 C6 113.13(12) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
N1 C6 C5 110.92(12) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 H7A 110.3 . . ?
N1 C7 H7B 110.3 . . ?
N1 C7 C8 107.27(12) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
N4 C8 S1 113.87(11) . . ?
N4 C8 C7 121.15(13) . . ?
C7 C8 S1 124.97(11) . . ?
S1 C9 H9 124.9 . . ?
C10 C9 S1 110.12(12) . . ?
C10 C9 H9 124.9 . . ?
N4 C10 H10 122.8 . . ?
C9 C10 N4 114.34(14) . . ?
C9 C10 H10 122.8 . . ?
N2 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
N2 C11 C12 110.47(12) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
N5 C12 S2 114.27(11) . . ?
N5 C12 C11 122.12(13) . . ?
C11 C12 S2 123.47(11) . . ?
S2 C13 H13 125.0 . . ?
C14 C13 S2 109.92(12) . . ?
C14 C13 H13 125.0 . . ?
N5 C14 H14 122.3 . . ?
C13 C14 N5 115.33(14) . . ?
C13 C14 H14 122.3 . . ?
N3 C15 H15A 110.1 . . ?
N3 C15 H15B 110.1 . . ?
N3 C15 C16 107.85(12) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
N6 C16 S3 113.48(12) . . ?
N6 C16 C15 119.19(13) . . ?
C15 C16 S3 127.25(12) . . ?
S3 C17 H17 124.8 . . ?
C18 C17 S3 110.38(13) . . ?
C18 C17 H17 124.8 . . ?
N6 C18 H18 122.9 . . ?
C17 C18 N6 114.12(16) . . ?
C17 C18 H18 122.9 . . ?
N7 Cu2 N8 82.63(5) . . ?
N7 Cu2 N9 82.48(5) . . ?
N7 Cu2 N11 115.24(5) . . ?
N8 Cu2 N9 77.81(5) . . ?
N8 Cu2 N11 74.05(4) . . ?
N9 Cu2 N11 143.93(5) . . ?
N10 Cu2 N7 82.24(5) . . ?
N10 Cu2 N8 153.48(5) . . ?
N10 Cu2 N9 121.40(5) . . ?
N10 Cu2 N11 93.03(5) . . ?
N12 Cu2 N7 155.30(5) . . ?
N12 Cu2 N8 107.66(5) . . ?
N12 Cu2 N9 78.08(5) . . ?
N12 Cu2 N10 94.98(5) . . ?
N12 Cu2 N11 89.37(5) . . ?
C26 S4 C27 89.67(8) . . ?
C30 S5 C31 89.49(8) . . ?
C34 S6 C35 90.05(8) . . ?
C19 N7 Cu2 111.74(9) . . ?
C19 N7 C24 113.16(11) . . ?
C24 N7 Cu2 103.66(9) . . ?
C25 N7 Cu2 108.17(9) . . ?
C25 N7 C19 110.66(12) . . ?
C25 N7 C24 109.13(11) . . ?
C20 N8 Cu2 99.36(8) . . ?
C20 N8 C21 111.85(12) . . ?
C21 N8 Cu2 113.30(9) . . ?
C29 N8 Cu2 110.78(9) . . ?
C29 N8 C20 111.36(12) . . ?
C29 N8 C21 109.86(12) . . ?
C22 N9 Cu2 106.32(9) . . ?
C22 N9 C23 113.43(12) . . ?
C23 N9 Cu2 106.25(9) . . ?
C33 N9 Cu2 104.09(9) . . ?
C33 N9 C22 110.98(12) . . ?
C33 N9 C23 114.83(12) . . ?
C26 N10 Cu2 111.81(10) . . ?
C26 N10 C28 111.16(14) . . ?
C28 N10 Cu2 137.02(11) . . ?
C30 N11 Cu2 109.04(10) . . ?
C30 N11 C32 110.47(13) . . ?
C32 N11 Cu2 135.76(10) . . ?
C34 N12 Cu2 114.75(10) . . ?
C34 N12 C36 111.43(13) . . ?
C36 N12 Cu2 133.80(11) . . ?
N7 C19 H19A 109.7 . . ?
N7 C19 H19B 109.7 . . ?
N7 C19 C20 109.98(12) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
N8 C20 C19 110.30(12) . . ?
N8 C20 H20A 109.6 . . ?
N8 C20 H20B 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
N8 C21 H21A 109.6 . . ?
N8 C21 H21B 109.6 . . ?
N8 C21 C22 110.32(12) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
N9 C22 C21 111.20(12) . . ?
N9 C22 H22A 109.4 . . ?
N9 C22 H22B 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N9 C23 H23A 109.4 . . ?
N9 C23 H23B 109.4 . . ?
N9 C23 C24 111.07(12) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
N7 C24 C23 112.61(12) . . ?
N7 C24 H24A 109.1 . . ?
N7 C24 H24B 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
N7 C25 H25A 110.1 . . ?
N7 C25 H25B 110.1 . . ?
N7 C25 C26 108.04(12) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
N10 C26 S4 114.62(12) . . ?
N10 C26 C25 119.69(13) . . ?
C25 C26 S4 125.62(12) . . ?
S4 C27 H27 124.8 . . ?
C28 C27 S4 110.34(13) . . ?
C28 C27 H27 124.8 . . ?
N10 C28 H28 122.9 . . ?
C27 C28 N10 114.20(16) . . ?
C27 C28 H28 122.9 . . ?
N8 C29 H29A 109.6 . . ?
N8 C29 H29B 109.6 . . ?
N8 C29 C30 110.19(12) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
N11 C30 S5 114.77(11) . . ?
N11 C30 C29 122.30(13) . . ?
C29 C30 S5 122.82(11) . . ?
S5 C31 H31 125.1 . . ?
C32 C31 S5 109.87(12) . . ?
C32 C31 H31 125.1 . . ?
N11 C32 H32 122.3 . . ?
C31 C32 N11 115.40(14) . . ?
C31 C32 H32 122.3 . . ?
N9 C33 H33A 110.3 . . ?
N9 C33 H33B 110.3 . . ?
N9 C33 C34 106.96(12) . . ?
H33A C33 H33B 108.6 . . ?
C34 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
N12 C34 S6 114.13(11) . . ?
N12 C34 C33 121.13(13) . . ?
C33 C34 S6 124.74(11) . . ?
S6 C35 H35 124.9 . . ?
C36 C35 S6 110.12(12) . . ?
C36 C35 H35 124.9 . . ?
N12 C36 H36 122.9 . . ?
C35 C36 N12 114.22(14) . . ?
C35 C36 H36 122.9 . . ?
O4 Cl1 O2 105.0(4) . . ?
O4 Cl1 O3A 105.2(4) . . ?
O4 Cl1 O2A 118.4(5) . . ?
O4 Cl1 O1 100.1(4) . . ?
O1A Cl1 O4 121.6(6) . . ?
O1A Cl1 O3A 106.3(4) . . ?
O1A Cl1 O2A 98.9(7) . . ?
O2 Cl1 O1 118.8(5) . . ?
O3 Cl1 O4 110.7(4) . . ?
O3 Cl1 O2 113.4(5) . . ?
O3 Cl1 O1 107.8(3) . . ?
O2A Cl1 O3A 105.1(6) . . ?
O6 Cl2 O5 109.03(7) . . ?
O7 Cl2 O5 109.79(7) . . ?
O7 Cl2 O6 108.89(7) . . ?
O8 Cl2 O5 109.29(7) . . ?
O8 Cl2 O6 109.29(8) . . ?
O8 Cl2 O7 110.53(8) . . ?
O9 Cl3 O10 109.23(7) . . ?
O9 Cl3 O11 109.97(8) . . ?
O9 Cl3 O12 109.26(9) . . ?
O11 Cl3 O10 110.03(8) . . ?
O11 Cl3 O12 109.63(8) . . ?
O12 Cl3 O10 108.70(8) . . ?
O14 Cl4 O13 108.48(8) . . ?
O15 Cl4 O13 109.87(7) . . ?
O15 Cl4 O14 109.07(7) . . ?
O16 Cl4 O13 109.47(7) . . ?
O16 Cl4 O14 109.37(8) . . ?
O16 Cl4 O15 110.55(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 47.90(13) . . . . ?
Cu1 N1 C6 C5 16.71(14) . . . . ?
Cu1 N1 C7 C8 37.51(13) . . . . ?
Cu1 N2 C2 C1 23.32(15) . . . . ?
Cu1 N2 C3 C4 52.00(12) . . . . ?
Cu1 N2 C11 C12 32.78(15) . . . . ?
Cu1 N3 C4 C3 15.73(15) . . . . ?
Cu1 N3 C5 C6 52.81(13) . . . . ?
Cu1 N3 C15 C16 32.71(13) . . . . ?
Cu1 N4 C8 S1 176.15(7) . . . . ?
Cu1 N4 C8 C7 -3.23(18) . . . . ?
Cu1 N4 C10 C9 -173.92(12) . . . . ?
Cu1 N5 C12 S2 159.17(7) . . . . ?
Cu1 N5 C12 C11 -16.63(17) . . . . ?
Cu1 N5 C14 C13 -151.16(13) . . . . ?
Cu1 N6 C16 S3 -179.61(7) . . . . ?
Cu1 N6 C16 C15 3.41(17) . . . . ?
Cu1 N6 C18 C17 -179.78(11) . . . . ?
S1 C9 C10 N4 -0.14(18) . . . . ?
S2 C13 C14 N5 -0.29(18) . . . . ?
S3 C17 C18 N6 0.31(18) . . . . ?
N1 C1 C2 N2 -49.24(16) . . . . ?
N1 C7 C8 S1 154.27(11) . . . . ?
N1 C7 C8 N4 -26.42(19) . . . . ?
N2 C3 C4 N3 -48.13(17) . . . . ?
N2 C11 C12 S2 174.83(11) . . . . ?
N2 C11 C12 N5 -9.8(2) . . . . ?
N3 C5 C6 N1 -47.41(17) . . . . ?
N3 C15 C16 S3 158.49(11) . . . . ?
N3 C15 C16 N6 -24.99(18) . . . . ?
C1 N1 C6 C5 131.42(13) . . . . ?
C1 N1 C7 C8 -74.92(15) . . . . ?
C2 N2 C3 C4 -68.36(16) . . . . ?
C2 N2 C11 C12 158.93(12) . . . . ?
C3 N2 C2 C1 135.25(13) . . . . ?
C3 N2 C11 C12 -76.72(15) . . . . ?
C4 N3 C5 C6 -66.85(16) . . . . ?
C4 N3 C15 C16 154.50(12) . . . . ?
C5 N3 C4 C3 131.72(13) . . . . ?
C5 N3 C15 C16 -79.85(14) . . . . ?
C6 N1 C1 C2 -67.68(16) . . . . ?
C6 N1 C7 C8 153.62(12) . . . . ?
C7 N1 C1 C2 160.34(12) . . . . ?
C7 N1 C6 C5 -98.56(15) . . . . ?
C8 S1 C9 C10 1.07(13) . . . . ?
C8 N4 C10 C9 -1.2(2) . . . . ?
C9 S1 C8 N4 -1.85(13) . . . . ?
C9 S1 C8 C7 177.50(14) . . . . ?
C10 N4 C8 S1 2.09(17) . . . . ?
C10 N4 C8 C7 -177.29(13) . . . . ?
C11 N2 C2 C1 -101.03(14) . . . . ?
C11 N2 C3 C4 168.30(12) . . . . ?
C12 S2 C13 C14 -0.03(13) . . . . ?
C12 N5 C14 C13 0.6(2) . . . . ?
C13 S2 C12 N5 0.36(13) . . . . ?
C13 S2 C12 C11 176.10(14) . . . . ?
C14 N5 C12 S2 -0.57(17) . . . . ?
C14 N5 C12 C11 -176.38(14) . . . . ?
C15 N3 C4 C3 -104.64(14) . . . . ?
C15 N3 C5 C6 167.83(12) . . . . ?
C16 S3 C17 C18 0.39(13) . . . . ?
C16 N6 C18 C17 -1.12(19) . . . . ?
C17 S3 C16 N6 -1.06(12) . . . . ?
C17 S3 C16 C15 175.63(14) . . . . ?
C18 N6 C16 S3 1.42(16) . . . . ?
C18 N6 C16 C15 -175.56(13) . . . . ?
Cu2 N7 C19 C20 -16.63(15) . . . . ?
Cu2 N7 C24 C23 -54.06(13) . . . . ?
Cu2 N7 C25 C26 -33.30(13) . . . . ?
Cu2 N8 C20 C19 -53.23(12) . . . . ?
Cu2 N8 C21 C22 -24.06(15) . . . . ?
Cu2 N8 C29 C30 -33.87(14) . . . . ?
Cu2 N9 C22 C21 -47.76(13) . . . . ?
Cu2 N9 C23 C24 -14.65(14) . . . . ?
Cu2 N9 C33 C34 -38.76(13) . . . . ?
Cu2 N10 C26 S4 178.48(7) . . . . ?
Cu2 N10 C26 C25 -4.13(17) . . . . ?
Cu2 N10 C28 C27 -178.46(12) . . . . ?
Cu2 N11 C30 S5 -159.07(7) . . . . ?
Cu2 N11 C30 C29 17.16(17) . . . . ?
Cu2 N11 C32 C31 151.27(12) . . . . ?
Cu2 N12 C34 S6 179.18(7) . . . . ?
Cu2 N12 C34 C33 -1.09(19) . . . . ?
Cu2 N12 C36 C35 179.54(11) . . . . ?
S4 C27 C28 N10 0.11(18) . . . . ?
S5 C31 C32 N11 0.42(18) . . . . ?
S6 C35 C36 N12 0.18(18) . . . . ?
N7 C19 C20 N8 49.82(16) . . . . ?
N7 C25 C26 S4 -157.10(11) . . . . ?
N7 C25 C26 N10 25.82(19) . . . . ?
N8 C21 C22 N9 49.01(16) . . . . ?
N8 C29 C30 S5 -173.82(10) . . . . ?
N8 C29 C30 N11 10.3(2) . . . . ?
N9 C23 C24 N7 46.60(17) . . . . ?
N9 C33 C34 S6 -150.06(12) . . . . ?
N9 C33 C34 N12 30.23(19) . . . . ?
C19 N7 C24 C23 67.18(16) . . . . ?
C19 N7 C25 C26 -156.02(12) . . . . ?
C20 N8 C21 C22 -135.37(13) . . . . ?
C20 N8 C29 C30 75.72(15) . . . . ?
C21 N8 C20 C19 66.63(15) . . . . ?
C21 N8 C29 C30 -159.80(12) . . . . ?
C22 N9 C23 C24 -131.09(13) . . . . ?
C22 N9 C33 C34 75.23(15) . . . . ?
C23 N9 C22 C21 68.64(15) . . . . ?
C23 N9 C33 C34 -154.49(12) . . . . ?
C24 N7 C19 C20 -133.18(13) . . . . ?
C24 N7 C25 C26 78.83(14) . . . . ?
C25 N7 C19 C20 103.98(14) . . . . ?
C25 N7 C24 C23 -169.14(12) . . . . ?
C26 S4 C27 C28 -0.37(13) . . . . ?
C26 N10 C28 C27 0.32(19) . . . . ?
C27 S4 C26 N10 0.58(12) . . . . ?
C27 S4 C26 C25 -176.62(14) . . . . ?
C28 N10 C26 S4 -0.62(16) . . . . ?
C28 N10 C26 C25 176.76(13) . . . . ?
C29 N8 C20 C19 -170.02(12) . . . . ?
C29 N8 C21 C22 100.43(14) . . . . ?
C30 S5 C31 C32 -0.05(13) . . . . ?
C30 N11 C32 C31 -0.7(2) . . . . ?
C31 S5 C30 N11 -0.34(13) . . . . ?
C31 S5 C30 C29 -176.55(13) . . . . ?
C32 N11 C30 S5 0.62(17) . . . . ?
C32 N11 C30 C29 176.85(14) . . . . ?
C33 N9 C22 C21 -160.34(12) . . . . ?
C33 N9 C23 C24 99.83(15) . . . . ?
C34 S6 C35 C36 -1.16(13) . . . . ?
C34 N12 C36 C35 1.29(19) . . . . ?
C35 S6 C34 N12 1.98(13) . . . . ?
C35 S6 C34 C33 -177.74(14) . . . . ?
C36 N12 C34 S6 -2.22(17) . . . . ?
C36 N12 C34 C33 177.52(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_mb_cg008_0m
_database_code_depnum_ccdc_archive 'CCDC 1043403'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;
_audit_creation_date             2015-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_shelxl_version_number           2014/6
_chemical_name_common            'Copper NOTThia complex nitrate'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H24 Cu N6 S3, 2(N O3)'
_chemical_formula_sum            'C18 H24 Cu N8 O6 S3'
_chemical_formula_weight         608.17
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3376(3)
_cell_length_b                   16.3381(6)
_cell_length_c                   17.2140(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.926(2)
_cell_angle_gamma                90
_cell_volume                     2332.37(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.260
_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-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1398 before and 0.0426 after correction.
The Ratio of minimum to maximum transmission is 0.8757.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23641
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.456
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle fixed chi diffractometer'
_diffrn_measurement_device_type  'Bruker Apex-II Quazar'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4515
_reflns_number_total             5351
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.034
_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)+(0.0284P)²+1.7072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0684
_refine_special_details          '2 reflections omitted due to beamstop shadow.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C11(H11A,H11B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C13(H13), C14(H14), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.27459(3) 0.73319(2) 0.18328(2) 0.01338(7) Uani 1 1 d . . . . .
S1 S 0.58143(6) 0.54980(3) 0.08428(3) 0.01884(11) Uani 1 1 d . . . . .
S2 S 0.65284(6) 0.90968(3) 0.30874(3) 0.01643(11) Uani 1 1 d . . . . .
S3 S -0.03789(6) 0.63580(3) 0.36048(3) 0.01634(11) Uani 1 1 d . . . . .
O1 O 0.59260(18) 0.58876(10) 0.41641(9) 0.0286(4) Uani 1 1 d . . . . .
O2 O 0.81411(18) 0.55668(9) 0.48734(8) 0.0223(3) Uani 1 1 d . . . . .
O3 O 0.68602(18) 0.66790(9) 0.51109(9) 0.0267(3) Uani 1 1 d . . . . .
O4 O 0.90763(18) 0.94254(10) 0.43409(9) 0.0281(3) Uani 1 1 d . . . . .
O5 O 1.11764(19) 0.91881(9) 0.37242(9) 0.0284(4) Uani 1 1 d . . . . .
O6 O 0.96837(18) 1.02550(9) 0.34326(9) 0.0278(4) Uani 1 1 d . . . . .
N1 N 0.21672(18) 0.71245(10) 0.06190(9) 0.0128(3) Uani 1 1 d . . . . .
N2 N 0.30926(18) 0.86441(10) 0.13272(9) 0.0129(3) Uani 1 1 d . . . . .
N3 N 0.04010(18) 0.77878(9) 0.17822(9) 0.0120(3) Uani 1 1 d . . . . .
N4 N 0.44792(18) 0.65284(10) 0.16662(9) 0.0139(3) Uani 1 1 d . . . . .
N5 N 0.44519(19) 0.79892(10) 0.26986(9) 0.0157(3) Uani 1 1 d . . . . .
N6 N 0.18787(18) 0.66427(9) 0.27539(9) 0.0126(3) Uani 1 1 d . . . . .
N7 N 0.69661(19) 0.60415(10) 0.47192(9) 0.0156(3) Uani 1 1 d . . . . .
N8 N 0.9984(2) 0.96225(10) 0.38368(10) 0.0202(4) Uani 1 1 d . . . . .
C1 C 0.3066(2) 0.77342(12) 0.01894(11) 0.0148(4) Uani 1 1 d . . . . .
H1A H 0.2697 0.7699 -0.0375 0.018 Uiso 1 1 calc R . . . .
H1B H 0.4229 0.7598 0.0259 0.018 Uiso 1 1 calc R . . . .
C2 C 0.2836(2) 0.86047(12) 0.04665(11) 0.0154(4) Uani 1 1 d . . . . .
H2A H 0.3611 0.8972 0.0240 0.019 Uiso 1 1 calc R . . . .
H2B H 0.1732 0.8793 0.0286 0.019 Uiso 1 1 calc R . . . .
C3 C 0.1822(2) 0.91053(12) 0.16748(11) 0.0154(4) Uani 1 1 d . . . . .
H3A H 0.1721 0.9658 0.1440 0.019 Uiso 1 1 calc R . . . .
H3B H 0.2124 0.9169 0.2243 0.019 Uiso 1 1 calc R . . . .
C4 C 0.0221(2) 0.86638(11) 0.15376(11) 0.0150(4) Uani 1 1 d . . . . .
H4A H -0.0577 0.8935 0.1839 0.018 Uiso 1 1 calc R . . . .
H4B H -0.0182 0.8693 0.0977 0.018 Uiso 1 1 calc R . . . .
C5 C -0.0437(2) 0.72168(12) 0.11922(11) 0.0145(4) Uani 1 1 d . . . . .
H5A H -0.1574 0.7390 0.1073 0.017 Uiso 1 1 calc R . . . .
H5B H -0.0433 0.6657 0.1413 0.017 Uiso 1 1 calc R . . . .
C6 C 0.0380(2) 0.72062(12) 0.04430(11) 0.0157(4) Uani 1 1 d . . . . .
H6A H -0.0040 0.6742 0.0112 0.019 Uiso 1 1 calc R . . . .
H6B H 0.0128 0.7719 0.0149 0.019 Uiso 1 1 calc R . . . .
C7 C 0.2760(2) 0.62900(12) 0.04619(11) 0.0163(4) Uani 1 1 d . . . . .
H7A H 0.2978 0.6242 -0.0091 0.020 Uiso 1 1 calc R . . . .
H7B H 0.1940 0.5876 0.0565 0.020 Uiso 1 1 calc R . . . .
C8 C 0.4276(2) 0.61545(12) 0.09904(11) 0.0145(4) Uani 1 1 d . . . . .
C9 C 0.6739(2) 0.57200(12) 0.17565(12) 0.0186(4) Uani 1 1 d . . . . .
H9 H 0.7721 0.5484 0.1981 0.022 Uiso 1 1 calc R . . . .
C10 C 0.5868(2) 0.62773(12) 0.21085(12) 0.0174(4) Uani 1 1 d . . . . .
H10 H 0.6183 0.6481 0.2619 0.021 Uiso 1 1 calc R . . . .
C11 C 0.4694(2) 0.89478(12) 0.16147(11) 0.0156(4) Uani 1 1 d . . . . .
H11A H 0.4700 0.9554 0.1606 0.019 Uiso 1 1 calc R . . . .
H11B H 0.5500 0.8749 0.1275 0.019 Uiso 1 1 calc R . . . .
C12 C 0.5112(2) 0.86468(11) 0.24337(11) 0.0136(4) Uani 1 1 d . . . . .
C13 C 0.6251(2) 0.83366(13) 0.37518(11) 0.0194(4) Uani 1 1 d . . . . .
H13 H 0.6819 0.8294 0.4258 0.023 Uiso 1 1 calc R . . . .
C14 C 0.5106(2) 0.78096(12) 0.34478(11) 0.0181(4) Uani 1 1 d . . . . .
H14 H 0.4777 0.7349 0.3729 0.022 Uiso 1 1 calc R . . . .
C15 C -0.0222(2) 0.76775(12) 0.25486(11) 0.0150(4) Uani 1 1 d . . . . .
H15A H -0.1413 0.7637 0.2479 0.018 Uiso 1 1 calc R . . . .
H15B H 0.0078 0.8154 0.2888 0.018 Uiso 1 1 calc R . . . .
C16 C 0.0480(2) 0.69141(11) 0.29193(10) 0.0124(4) Uani 1 1 d . . . . .
C17 C 0.1265(2) 0.57208(12) 0.36913(11) 0.0163(4) Uani 1 1 d . . . . .
H17 H 0.1406 0.5266 0.4036 0.020 Uiso 1 1 calc R . . . .
C18 C 0.2331(2) 0.59622(12) 0.31956(11) 0.0157(4) Uani 1 1 d . . . . .
H18 H 0.3318 0.5683 0.3155 0.019 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.1224(15) . ?
Cu1 N2 2.3430(16) . ?
Cu1 N3 2.0855(15) . ?
Cu1 N4 1.9949(16) . ?
Cu1 N5 2.2271(16) . ?
Cu1 N6 2.1311(15) . ?
S1 C8 1.7111(19) . ?
S1 C9 1.717(2) . ?
S2 C12 1.7106(19) . ?
S2 C13 1.720(2) . ?
S3 C16 1.7044(18) . ?
S3 C17 1.715(2) . ?
O1 N7 1.248(2) . ?
O2 N7 1.256(2) . ?
O3 N7 1.249(2) . ?
O4 N8 1.251(2) . ?
O5 N8 1.253(2) . ?
O6 N8 1.256(2) . ?
N1 C1 1.488(2) . ?
N1 C6 1.496(2) . ?
N1 C7 1.484(2) . ?
N2 C2 1.476(2) . ?
N2 C3 1.476(2) . ?
N2 C11 1.462(2) . ?
N3 C4 1.495(2) . ?
N3 C5 1.498(2) . ?
N3 C15 1.478(2) . ?
N4 C8 1.309(2) . ?
N4 C10 1.381(2) . ?
N5 C12 1.311(2) . ?
N5 C14 1.379(2) . ?
N6 C16 1.306(2) . ?
N6 C18 1.377(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.519(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.514(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.520(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.496(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.347(3) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.500(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.350(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.493(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.353(3) . ?
C18 H18 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 Cu1 N2 78.73(6) . . ?
N1 Cu1 N5 143.16(6) . . ?
N1 Cu1 N6 126.01(6) . . ?
N3 Cu1 N1 84.21(6) . . ?
N3 Cu1 N2 78.97(6) . . ?
N3 Cu1 N5 112.76(6) . . ?
N3 Cu1 N6 80.28(6) . . ?
N4 Cu1 N1 81.25(6) . . ?
N4 Cu1 N2 115.45(6) . . ?
N4 Cu1 N3 156.77(6) . . ?
N4 Cu1 N5 89.51(6) . . ?
N4 Cu1 N6 93.77(6) . . ?
N5 Cu1 N2 73.30(6) . . ?
N6 Cu1 N2 145.51(6) . . ?
N6 Cu1 N5 89.95(6) . . ?
C8 S1 C9 90.24(9) . . ?
C12 S2 C13 89.77(10) . . ?
C16 S3 C17 89.70(9) . . ?
C1 N1 Cu1 107.90(11) . . ?
C1 N1 C6 112.44(15) . . ?
C6 N1 Cu1 107.80(11) . . ?
C7 N1 Cu1 106.25(11) . . ?
C7 N1 C1 109.26(14) . . ?
C7 N1 C6 112.86(15) . . ?
C2 N2 Cu1 108.80(11) . . ?
C3 N2 Cu1 101.26(11) . . ?
C3 N2 C2 113.18(15) . . ?
C11 N2 Cu1 109.16(11) . . ?
C11 N2 C2 112.77(14) . . ?
C11 N2 C3 110.97(15) . . ?
C4 N3 Cu1 114.83(11) . . ?
C4 N3 C5 112.27(14) . . ?
C5 N3 Cu1 100.11(11) . . ?
C15 N3 Cu1 109.50(11) . . ?
C15 N3 C4 109.51(14) . . ?
C15 N3 C5 110.29(14) . . ?
C8 N4 Cu1 113.92(13) . . ?
C8 N4 C10 112.06(16) . . ?
C10 N4 Cu1 134.02(13) . . ?
C12 N5 Cu1 115.14(13) . . ?
C12 N5 C14 111.09(16) . . ?
C14 N5 Cu1 133.39(13) . . ?
C16 N6 Cu1 111.22(12) . . ?
C16 N6 C18 110.69(16) . . ?
C18 N6 Cu1 137.96(13) . . ?
O1 N7 O2 120.17(17) . . ?
O1 N7 O3 119.95(17) . . ?
O3 N7 O2 119.86(16) . . ?
O4 N8 O5 120.53(17) . . ?
O4 N8 O6 119.73(18) . . ?
O5 N8 O6 119.74(18) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.61(15) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N2 C2 C1 110.26(15) . . ?
N2 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 C4 110.58(15) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N3 C4 C3 110.54(15) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N3 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
N3 C5 C6 111.34(15) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
N1 C6 C5 110.71(15) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 H7A 110.2 . . ?
N1 C7 H7B 110.2 . . ?
N1 C7 C8 107.55(15) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
N4 C8 S1 113.21(14) . . ?
N4 C8 C7 119.68(17) . . ?
C7 C8 S1 127.00(14) . . ?
S1 C9 H9 125.0 . . ?
C10 C9 S1 110.04(15) . . ?
C10 C9 H9 125.0 . . ?
N4 C10 H10 122.8 . . ?
C9 C10 N4 114.40(18) . . ?
C9 C10 H10 122.8 . . ?
N2 C11 H11A 109.9 . . ?
N2 C11 H11B 109.9 . . ?
N2 C11 C12 108.83(15) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
N5 C12 S2 114.19(14) . . ?
N5 C12 C11 122.04(17) . . ?
C11 C12 S2 123.73(14) . . ?
S2 C13 H13 125.0 . . ?
C14 C13 S2 109.94(15) . . ?
C14 C13 H13 125.0 . . ?
N5 C14 H14 122.5 . . ?
C13 C14 N5 114.99(18) . . ?
C13 C14 H14 122.5 . . ?
N3 C15 H15A 109.9 . . ?
N3 C15 H15B 109.9 . . ?
N3 C15 C16 108.96(15) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
N6 C16 S3 114.72(14) . . ?
N6 C16 C15 120.67(16) . . ?
C15 C16 S3 124.55(14) . . ?
S3 C17 H17 125.1 . . ?
C18 C17 S3 109.84(15) . . ?
C18 C17 H17 125.1 . . ?
N6 C18 H18 122.5 . . ?
C17 C18 N6 115.04(17) . . ?
C17 C18 H18 122.5 . . ?

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
Cu1 N1 C1 C2 -50.93(17) . . . . ?
Cu1 N1 C6 C5 -12.61(18) . . . . ?
Cu1 N1 C7 C8 -34.81(16) . . . . ?
Cu1 N2 C2 C1 -21.29(17) . . . . ?
Cu1 N2 C3 C4 -50.25(15) . . . . ?
Cu1 N2 C11 C12 -35.33(17) . . . . ?
Cu1 N3 C4 C3 -21.40(18) . . . . ?
Cu1 N3 C5 C6 -54.46(15) . . . . ?
Cu1 N3 C15 C16 -32.81(17) . . . . ?
Cu1 N4 C8 S1 177.57(8) . . . . ?
Cu1 N4 C8 C7 -5.9(2) . . . . ?
Cu1 N4 C10 C9 -178.38(14) . . . . ?
Cu1 N5 C12 S2 -175.38(8) . . . . ?
Cu1 N5 C12 C11 2.2(2) . . . . ?
Cu1 N5 C14 C13 173.00(14) . . . . ?
Cu1 N6 C16 S3 175.77(8) . . . . ?
Cu1 N6 C16 C15 -7.0(2) . . . . ?
Cu1 N6 C18 C17 -175.03(14) . . . . ?
S1 C9 C10 N4 0.2(2) . . . . ?
S2 C13 C14 N5 0.5(2) . . . . ?
S3 C17 C18 N6 0.4(2) . . . . ?
N1 C1 C2 N2 48.5(2) . . . . ?
N1 C7 C8 S1 -155.00(14) . . . . ?
N1 C7 C8 N4 29.0(2) . . . . ?
N2 C3 C4 N3 50.9(2) . . . . ?
N2 C11 C12 S2 -158.72(13) . . . . ?
N2 C11 C12 N5 23.9(2) . . . . ?
N3 C5 C6 N1 46.9(2) . . . . ?
N3 C15 C16 S3 -155.76(13) . . . . ?
N3 C15 C16 N6 27.3(2) . . . . ?
C1 N1 C6 C5 -131.42(16) . . . . ?
C1 N1 C7 C8 81.36(18) . . . . ?
C2 N2 C3 C4 66.03(19) . . . . ?
C2 N2 C11 C12 -156.38(15) . . . . ?
C3 N2 C2 C1 -133.01(16) . . . . ?
C3 N2 C11 C12 75.45(19) . . . . ?
C4 N3 C5 C6 67.82(19) . . . . ?
C4 N3 C15 C16 -159.55(15) . . . . ?
C5 N3 C4 C3 -134.88(16) . . . . ?
C5 N3 C15 C16 76.42(18) . . . . ?
C6 N1 C1 C2 67.82(19) . . . . ?
C6 N1 C7 C8 -152.75(15) . . . . ?
C7 N1 C1 C2 -166.04(15) . . . . ?
C7 N1 C6 C5 104.41(18) . . . . ?
C8 S1 C9 C10 -1.13(16) . . . . ?
C8 N4 C10 C9 1.3(2) . . . . ?
C9 S1 C8 N4 1.92(15) . . . . ?
C9 S1 C8 C7 -174.32(18) . . . . ?
C10 N4 C8 S1 -2.2(2) . . . . ?
C10 N4 C8 C7 174.39(17) . . . . ?
C11 N2 C2 C1 99.97(18) . . . . ?
C11 N2 C3 C4 -166.02(15) . . . . ?
C12 S2 C13 C14 -1.08(16) . . . . ?
C12 N5 C14 C13 0.6(2) . . . . ?
C13 S2 C12 N5 1.51(15) . . . . ?
C13 S2 C12 C11 -176.06(17) . . . . ?
C14 N5 C12 S2 -1.5(2) . . . . ?
C14 N5 C12 C11 176.12(17) . . . . ?
C15 N3 C4 C3 102.25(17) . . . . ?
C15 N3 C5 C6 -169.76(15) . . . . ?
C16 S3 C17 C18 -0.73(15) . . . . ?
C16 N6 C18 C17 0.3(2) . . . . ?
C17 S3 C16 N6 0.93(15) . . . . ?
C17 S3 C16 C15 -176.19(17) . . . . ?
C18 N6 C16 S3 -0.8(2) . . . . ?
C18 N6 C16 C15 176.40(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
