# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1-MeOH
_audit_creation_date             2014-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C43 H60 Cl Cu4 N12 O19, 3(N O3)'
_chemical_formula_sum            'C43 H60 Cl Cu4 N15 O28'
_chemical_formula_weight         1524.67
_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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_H-M_alt        'P 4/m n c'
_space_group_name_Hall           '-P 4 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, -z+1/2'
7 'y+1/2, x+1/2, -z+1/2'
8 '-y+1/2, -x+1/2, -z+1/2'
9 '-x, -y, -z'
10 'y, -x, -z'
11 'x, y, -z'
12 '-y, x, -z'
13 '-x-1/2, y-1/2, z-1/2'
14 'x-1/2, -y-1/2, z-1/2'
15 '-y-1/2, -x-1/2, z-1/2'
16 'y-1/2, x-1/2, z-1/2'

_cell_length_a                   13.3088(4)
_cell_length_b                   13.3088(4)
_cell_length_c                   20.4387(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3620.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1252
_cell_measurement_temperature    129.70(10)
_cell_measurement_theta_max      28.2230
_cell_measurement_theta_min      3.6360
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26058
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
'#__ type_ start__ end____ width___ exp.time_ 1 omega 24.00 59.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 18.0372 -99.0000 -30.0000 35 #__ type_ start__ end____ width___ exp.time_ 2 omega 49.00 76.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 18.0372 178.0000 60.0000 27 #__ type_ start__ end____ width___ exp.time_ 3 omega -12.00 19.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 18.0372 -57.0000 0.0000 31 #__ type_ start__ end____ width___ exp.time_ 4 omega 12.00 71.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 18.0372 77.0000 -120.0000 59 #__ type_ start__ end____ width___ exp.time_ 5 omega -54.00 44.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 18.0372 -37.0000 60.0000 98'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          'SuperNova, Single source at offset, Eos'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1456
_reflns_number_total             1653
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_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-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1653
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0891P)²+7.3836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1754
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: N3(0.5) N4(0.5) C1B(0.5) O1(0.5) H1A(0.5) H1B(0.5) C0AA(0.5)
 C7(0.5) H7(0.5) C8(0.5) H8(0.5) C1AA(0.5) H1AA(0.5) C9(0.5) H9(0.5) C2(0.5)
 H2(0.5) C4(0.5) H4(0.5) C3(0.5) O6(0.5) O4(0.5) N1A(0.5) O2(0.75) O0AA(0.375)
 N2(0.375)
 Fixed U12: Cl2(0)
 Fixed U13: Cu1(0) Cl2(0) O0AA(0) N2(0)
 Fixed U23: Cu1(0) Cl2(0) O0AA(0) N2(0)
 Fixed Uiso: H1A(0.119) H1B(0.119) H7(0.064) H8(0.077) H1AA(0.1) H9(0.11)
 H2(0.038) H4(0.038)
 Fixed X: Cl2(0) H1A(0.0022) H1B(0.0997) H7(0.3937) H8(0.2198) H1AA(0.1693)
 H9(0.2871) H2(-0.0592) H4(0.1079) O0AA(0) N2(0)
 Fixed Y: Cl2(0) H1A(0.3862) H1B(0.3845) H7(0.1607) H8(0.3832) H1AA(0.327)
 H9(0.0576) H2(0.3) H4(0.289) O0AA(0.5) N2(0.5)
 Fixed Z: Cu1(0.5) Cl2(0.5) H1A(0.4487) H1B(0.4967) H7(0.2897) H8(0.246)
 H1AA(0.3479) H9(0.3136) H2(0.3668) H4(0.3697)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.01707(6) 0.19180(6) 0.5000 0.0233(3) Uani 1 d . . 2 S T P
Cl2 Cl 0.0000 0.0000 0.5000 0.0308(8) Uani 1 d . . 8 S T P
N3 N 0.1304(18) 0.1744(14) 0.4351(10) 0.032(3) Uani 0.50 d A 1 1 D . .
N4 N -0.0928(15) 0.1929(14) 0.4336(9) 0.032(3) Uani 0.50 d A 1 1 D . .
C1B C 0.2216(13) 0.1853(13) 0.3443(10) 0.032(13) Uani 0.50 d A 2 1 D . .
O1 O 0.0316(9) 0.3659(7) 0.4864(2) 0.079(3) Uani 0.50 d A . 1 D U .
H1A H 0.0022 0.3862 0.4487 0.119 Uiso 0.50 d . . 1 GR . .
H1B H 0.0997 0.3845 0.4967 0.119 Uiso 0.50 d . . 1 GR . .
C0AA C 0.2510(6) 0.2164(7) 0.2810(4) 0.036(2) Uani 0.50 d . . 1 D . .
C7 C 0.3482(7) 0.1953(8) 0.2619(5) 0.053(4) Uani 0.50 d B 2 1 D . .
H7 H 0.3937 0.1607 0.2897 0.064 Uiso 0.50 calc B 2 1 R . .
C8 C 0.2334(8) 0.3162(8) 0.2595(5) 0.065(5) Uani 0.50 d . . 1 D . .
H8 H 0.2198 0.3832 0.2460 0.077 Uiso 0.50 calc C . 1 R . .
C1AA C 0.2042(10) 0.2815(12) 0.3202(6) 0.083(5) Uani 0.50 d A 2 1 D . .
H1AA H 0.1693 0.3270 0.3479 0.100 Uiso 0.50 calc A 2 1 R . .
C9 C 0.2727(10) 0.1243(11) 0.3000(5) 0.092(6) Uani 0.50 d A 2 1 D . .
H9 H 0.2871 0.0576 0.3136 0.110 Uiso 0.50 calc A 2 1 R . .
C2 C -0.1029(8) 0.2465(7) 0.3787(5) 0.0319(16) Uani 0.50 d A 1 1 . . .
H2 H -0.0592 0.3000 0.3668 0.038 Uiso 0.50 calc A 1 1 R . .
C4 C 0.1430(8) 0.2290(8) 0.3801(5) 0.0319(16) Uani 0.50 d A 1 1 . U .
H4 H 0.1079 0.2890 0.3697 0.038 Uiso 0.50 calc A 1 1 R . .
C3 C 0.1845(8) 0.1480(11) 0.4055(6) 0.037(3) Uani 0.50 d A 2 1 . . .
O6 O 0.1129(13) 0.1992(11) 0.4274(7) 0.031(3) Uani 0.50 d A 2 1 . . .
O4 O -0.0741(13) 0.2211(11) 0.4268(7) 0.038(3) Uani 0.50 d A 2 1 . . .
N1A N 0.2160(15) 0.1832(13) 0.3411(11) 0.034(11) Uani 0.50 d A 1 1 . U .
O2 O 0.0368(8) 0.4296(7) 0.3156(6) 0.131(4) Uani 0.75 d . . 1 D . .
O0AA O 0.0000 0.5000 0.3997(11) 0.251(10) Uani 0.75 d . . 2 DS TU P
N2 N 0.0000 0.5000 0.3416(10) 0.166(7) Uani 0.75 d . . 2 DS T P

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0292(5) 0.0313(5) 0.0093(5) 0.000 0.000 0.0006(3)
Cl2 0.0291(11) 0.0291(11) 0.0343(19) 0.000 0.000 0.000
N3 0.037(7) 0.041(8) 0.018(5) 0.016(5) -0.003(5) 0.005(5)
N4 0.037(7) 0.041(8) 0.018(5) 0.016(5) -0.003(5) 0.005(5)
C1B 0.05(2) 0.035(17) 0.014(12) 0.009(9) 0.013(10) 0.004(11)
O1 0.137(8) 0.066(5) 0.035(8) -0.001(4) 0.006(5) 0.004(5)
C0AA 0.043(7) 0.044(7) 0.020(5) 0.006(5) 0.006(5) 0.000(5)
C7 0.053(8) 0.076(10) 0.030(8) 0.023(7) 0.014(6) 0.026(8)
C8 0.101(12) 0.046(8) 0.047(9) 0.026(7) 0.038(10) 0.026(8)
C1AA 0.114(14) 0.081(11) 0.054(9) 0.023(9) 0.032(9) 0.035(9)
C9 0.120(14) 0.098(12) 0.058(9) 0.049(9) 0.048(9) 0.071(11)
C2 0.043(4) 0.031(4) 0.022(4) 0.011(3) 0.000(3) -0.004(3)
C4 0.043(4) 0.031(4) 0.022(4) 0.011(3) 0.000(3) -0.004(3)
C3 0.034(7) 0.050(8) 0.026(7) -0.008(7) 0.006(5) -0.013(6)
O6 0.033(7) 0.037(7) 0.024(6) 0.014(5) 0.004(4) 0.010(4)
O4 0.046(7) 0.046(8) 0.023(5) 0.019(5) -0.005(5) -0.004(5)
N1A 0.033(13) 0.037(14) 0.032(13) 0.009(8) 0.004(8) 0.003(8)
O2 0.140(8) 0.070(6) 0.182(10) -0.002(6) 0.019(7) 0.036(5)
O0AA 0.319(16) 0.215(14) 0.219(16) 0.000 0.000 -0.013(12)
N2 0.226(15) 0.124(13) 0.148(14) 0.000 0.000 -0.012(12)

_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 Cl2 2.5627(8) . ?
Cu1 N3 2.02(2) 11_556 ?
Cu1 N3 2.02(2) . ?
Cu1 N4 1.99(2) . ?
Cu1 N4 1.99(2) 11_556 ?
Cu1 O1 2.341(9) . ?
Cu1 O1 2.341(9) 11_556 ?
Cu1 O6 1.959(17) 11_556 ?
Cu1 O6 1.959(17) . ?
Cu1 O4 1.966(17) . ?
Cu1 O4 1.966(17) 11_556 ?
Cl2 Cu1 2.5627(8) 2 ?
Cl2 Cu1 2.5627(8) 10_556 ?
Cl2 Cu1 2.5627(8) 9_556 ?
N3 N4 1.368(10) 4 ?
N3 C4 1.35(2) . ?
N4 N3 1.368(10) 2 ?
N4 C2 1.34(2) . ?
C1B C1AA 1.391(11) . ?
C1B C9 1.393(11) . ?
C1B C3 1.43(2) . ?
C0AA C7 1.380(9) . ?
C0AA C7 1.421(12) 8 ?
C0AA C8 1.390(9) 8 ?
C0AA N1A 1.38(2) . ?
C7 C9 1.384(9) 8 ?
C8 C0AA 1.390(9) 8 ?
C8 C1AA 1.381(10) . ?
C9 C7 1.384(9) 8 ?
C2 N1A 1.38(2) 2 ?
C4 N1A 1.40(2) . ?
C3 O6 1.255(19) . ?
C3 O4 1.18(2) 4 ?
O4 C3 1.18(2) 2 ?
N1A C2 1.38(2) 4 ?
O2 N2 1.183(7) . ?
O0AA N2 1.188(10) . ?
N2 O2 1.183(7) 3_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 Cl2 87.2(6) 11_556 . ?
N3 Cu1 Cl2 87.2(6) . . ?
N3 Cu1 N3 82.0(11) . 11_556 ?
N3 Cu1 O1 97.5(6) 11_556 . ?
N3 Cu1 O1 88.5(6) . . ?
N3 Cu1 O1 97.5(6) . 11_556 ?
N3 Cu1 O1 88.5(6) 11_556 11_556 ?
N4 Cu1 Cl2 86.7(5) . . ?
N4 Cu1 Cl2 86.7(5) 11_556 . ?
N4 Cu1 N3 95.8(8) . . ?
N4 Cu1 N3 95.8(8) 11_556 11_556 ?
N4 Cu1 N3 173.6(9) . 11_556 ?
N4 Cu1 N3 173.6(9) 11_556 . ?
N4 Cu1 N4 85.7(11) 11_556 . ?
N4 Cu1 O1 88.4(5) . . ?
N4 Cu1 O1 88.4(5) 11_556 11_556 ?
N4 Cu1 O1 97.7(6) 11_556 . ?
N4 Cu1 O1 97.7(6) . 11_556 ?
O1 Cu1 Cl2 173.17(12) . . ?
O1 Cu1 Cl2 173.17(12) 11_556 . ?
O1 Cu1 O1 13.6(2) 11_556 . ?
O6 Cu1 Cl2 96.2(4) . . ?
O6 Cu1 Cl2 96.2(4) 11_556 . ?
O6 Cu1 N3 12.4(6) 11_556 11_556 ?
O6 Cu1 N3 12.4(6) . . ?
O6 Cu1 N3 91.0(4) . 11_556 ?
O6 Cu1 N3 91.0(4) 11_556 . ?
O6 Cu1 N4 87.8(6) . . ?
O6 Cu1 N4 87.8(6) 11_556 11_556 ?
O6 Cu1 N4 172.7(7) 11_556 . ?
O6 Cu1 N4 172.7(7) . 11_556 ?
O6 Cu1 O1 89.2(5) 11_556 . ?
O6 Cu1 O1 78.9(5) 11_556 11_556 ?
O6 Cu1 O1 89.2(5) . 11_556 ?
O6 Cu1 O1 78.9(5) . . ?
O6 Cu1 O6 98.5(9) 11_556 . ?
O6 Cu1 O4 79.3(7) 11_556 11_556 ?
O6 Cu1 O4 165.6(7) 11_556 . ?
O6 Cu1 O4 79.3(7) . . ?
O6 Cu1 O4 165.6(7) . 11_556 ?
O4 Cu1 Cl2 98.2(4) . . ?
O4 Cu1 Cl2 98.2(4) 11_556 . ?
O4 Cu1 N3 169.3(8) . 11_556 ?
O4 Cu1 N3 169.3(8) 11_556 . ?
O4 Cu1 N3 89.1(7) 11_556 11_556 ?
O4 Cu1 N3 89.1(7) . . ?
O4 Cu1 N4 13.7(5) . . ?
O4 Cu1 N4 13.7(5) 11_556 11_556 ?
O4 Cu1 N4 93.7(4) 11_556 . ?
O4 Cu1 N4 93.7(4) . 11_556 ?
O4 Cu1 O1 76.3(4) 11_556 11_556 ?
O4 Cu1 O1 86.8(5) 11_556 . ?
O4 Cu1 O1 86.8(5) . 11_556 ?
O4 Cu1 O1 76.3(4) . . ?
O4 Cu1 O4 99.2(10) . 11_556 ?
Cu1 Cl2 Cu1 90.0 10_556 9_556 ?
Cu1 Cl2 Cu1 90.0 . 2 ?
Cu1 Cl2 Cu1 180.0 . 9_556 ?
Cu1 Cl2 Cu1 90.0 9_556 2 ?
Cu1 Cl2 Cu1 90.0 . 10_556 ?
Cu1 Cl2 Cu1 180.0 10_556 2 ?
N4 N3 Cu1 124.0(12) 4 . ?
C4 N3 Cu1 125.3(10) . . ?
C4 N3 N4 109.5(15) . 4 ?
N3 N4 Cu1 124.2(11) 2 . ?
C2 N4 Cu1 130.4(10) . . ?
C2 N4 N3 105.3(15) . 2 ?
C1AA C1B C9 112.8(18) . . ?
C1AA C1B C3 124.7(14) . . ?
C9 C1B C3 122.2(14) . . ?
C7 C0AA C7 39.7(8) . 8 ?
C7 C0AA C8 122.1(9) . 8 ?
C7 C0AA N1A 120.1(10) . . ?
C8 C0AA C7 104.3(9) 8 8 ?
N1A C0AA C7 121.5(10) . 8 ?
N1A C0AA C8 117.7(11) . 8 ?
C0AA C7 C9 116.4(10) . 8 ?
C1AA C8 C0AA 117.1(11) . 8 ?
C8 C1AA C1B 125.4(16) . . ?
C7 C9 C1B 126.1(14) 8 . ?
N4 C2 N1A 112.9(13) . 2 ?
N3 C4 N1A 109.1(13) . . ?
O6 C3 C1B 112.6(14) . . ?
O4 C3 C1B 117.9(13) 4 . ?
O4 C3 O6 129.4(16) 4 . ?
C3 O6 Cu1 137.6(11) . . ?
C3 O4 Cu1 135.5(10) 2 . ?
C0AA N1A C4 126.9(13) . . ?
C2 N1A C0AA 130.0(13) 4 . ?
C2 N1A C4 103.0(15) 4 . ?
O2 N2 O2 126.7(19) . 3_565 ?
O2 N2 O0AA 116.6(10) . . ?
O2 N2 O0AA 116.6(10) 3_565 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
The remaining solvent molecules were disordered and assigned as 14 MeOH molecules per unit cell according to the TGA and elemental analysis results. The contributions of these disordered solvent to the scattering values have been removed by using the PLATON SQUEEZE program. The total  unit  cell include 14 MeOH molecules (18e*14=256e), SQUEEZE result reveals that 228 electrons were removed from the unit cell. This discrepancy might be owing to the moderate quality of low angle data caused by the disordered framework.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 708 114 ' '
2 0.500 0.500 0.500 708 114 ' '

_vrf_CHEMW03_ALERT_2_A           
;
PROBLEM: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10

RESPONSE: This is the consequence of the use of SQUEEZE. Some guest solvents are highly disordered that they could not be assigned. Therefore, the solvent is included in formula, but is not in the model. 
;
_database_code_depnum_ccdc_archive 'CCDC 1020383'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1
_audit_creation_date             2014-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C61 H84 Cl Cu4 N17 O20.50, 3(N O3)'
_chemical_formula_sum            'C61 H84 Cl Cu4 N20 O29.50'
_chemical_formula_weight         1859.09
_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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 'x, -y, -z'
6 '-x, y, -z'
7 'y, x, -z'
8 '-y, -x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 '-y+1/2, x+1/2, z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'y+1/2, -x+1/2, z+1/2'
13 'x+1/2, -y+1/2, -z+1/2'
14 '-x+1/2, y+1/2, -z+1/2'
15 'y+1/2, x+1/2, -z+1/2'
16 '-y+1/2, -x+1/2, -z+1/2'
17 '-x, -y, -z'
18 'y, -x, -z'
19 'x, y, -z'
20 '-y, x, -z'
21 '-x, y, z'
22 'x, -y, z'
23 '-y, -x, z'
24 'y, x, z'
25 '-x+1/2, -y+1/2, -z+1/2'
26 'y+1/2, -x+1/2, -z+1/2'
27 'x+1/2, y+1/2, -z+1/2'
28 '-y+1/2, x+1/2, -z+1/2'
29 '-x+1/2, y+1/2, z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 '-y+1/2, -x+1/2, z+1/2'
32 'y+1/2, x+1/2, z+1/2'

_cell_length_a                   13.9590(3)
_cell_length_b                   13.9590(3)
_cell_length_c                   20.0475(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3906.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2964
_cell_measurement_temperature    139(2)
_cell_measurement_theta_max      28.2670
_cell_measurement_theta_min      3.4200
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1918
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8586
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.90
_diffrn_ambient_temperature      139(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   24.00   59.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega   49.00   76.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  178.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   19.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -57.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega   12.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   77.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
  5 omega  -54.00   44.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -37.0000   60.0000 98
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0080000000
_diffrn_orient_matrix_UB_12      -0.0397738000
_diffrn_orient_matrix_UB_13      -0.0212353000
_diffrn_orient_matrix_UB_21      0.0408905500
_diffrn_orient_matrix_UB_22      0.0231892500
_diffrn_orient_matrix_UB_23      -0.0135407500
_diffrn_orient_matrix_UB_31      0.0292159000
_diffrn_orient_matrix_UB_32      -0.0215243000
_diffrn_orient_matrix_UB_33      0.0247601000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                947
_reflns_number_total             1026
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1026
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0927P)²+20.9483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1676
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Shared sites
{N1A, C1B}
2. Others
 Fixed Sof: N3(0.5) C1B(0.25) C6(0.25) C7(0.25) C8(0.5) H8(0.5) C10(0.5)
 H10(0.5) O1(0.25) H1A(0.25) H1B(0.25) O6(0.5) N1A(0.25) H3(0.5) O1AA(0.1875)
 O0AA(0.375) N6(0.1875)
 Fixed U12: Cu1(0) Cl2(0) O1AA(0) O0AA(0) N6(0)
 Fixed U13: Cu1(0) Cl2(0) O1(0) O1AA(0) O0AA(0) N6(0)
 Fixed U23: Cu1(0) Cl2(0) O1(0) O1AA(0) N6(0)
 Fixed Uiso: H8(0.028) H10(0.067) H1A(0.105) H1B(0.105) H3(0.031)
 Fixed X: Cu1(0) Cl2(0) H8(-0.0853) H10(-0.1026) H1A(0.0275) H1B(-0.036)
 O1AA(0) O0AA(0) N6(0)
 Fixed Y: Cl2(0) H8(0.285) H10(0.3037) H1A(0.3975) H1B(0.3907) O1AA(0.5) N6(0.5)
 Fixed Z: Cu1(0) Cl2(0) C3(0.25) H8(0.1316) H10(0.173) O1(0) H1A(-0.017)
 H1B(0.0436)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.0000 0.18409(6) 0.0000 0.0115(4) Uani 1 d . . 4 S T P
Cl2 Cl 0.0000 0.0000 0.0000 0.0203(9) Uani 1 d . . 16 S T P
N3 N -0.1055(13) 0.1786(11) 0.0685(11) 0.017(3) Uani 0.50 d A 1 1 . U .
C1B C -0.1983(3) 0.1983(3) 0.1581(3) 0.0256(13) Uani 0.50 d A 2 2 S T P
C3 C -0.1895(4) 0.3105(4) 0.2500 0.063(3) Uani 1 d . . 2 DS T P
C6 C -0.1598(6) 0.1598(6) 0.0967(7) 0.022(3) Uani 0.50 d A 2 2 S T P
C7 C -0.2347(6) 0.2347(6) 0.2169(6) 0.026(3) Uani 0.50 d . . 2 S TU P
C8 C -0.1213(6) 0.2313(6) 0.1206(4) 0.0230(19) Uani 0.50 d A 1 1 . . .
H8 H -0.0853 0.2850 0.1316 0.028 Uiso 0.50 calc A 1 1 R . .
C10 C -0.1565(8) 0.2752(9) 0.1918(6) 0.056(4) Uani 0.50 d A 1 1 . . .
H10 H -0.1026 0.3037 0.1730 0.067 Uiso 0.50 calc A 1 1 R . .
O1 O -0.0244(4) 0.3509(8) 0.0000 0.070(5) Uani 0.50 d A . 2 DS T P
H1A H 0.0275 0.3975 -0.0170 0.105 Uiso 0.25 d . . 1 GR . .
H1B H -0.0360 0.3907 0.0436 0.105 Uiso 0.25 d . . 1 GR . .
O6 O -0.0888(12) 0.2031(9) 0.0732(10) 0.031(4) Uani 0.50 d A 2 1 . U .
N1A N -0.1983(3) 0.1983(3) 0.1581(3) 0.0256(13) Uani 0.50 d A 1 2 S T P
H3 H -0.138(5) 0.343(6) 0.230(4) 0.031 Uiso 0.50 d A . 1 DR . .
O1AA O 0.0000 0.5000 0.0871(14) 0.283(11) Uani 0.75 d . . 4 DS TU P
O0AA O 0.0000 0.4267(4) 0.1729(10) 0.161(6) Uani 0.75 d . . 2 DS TU P
N6 N 0.0000 0.5000 0.1466(14) 0.211(10) Uani 0.75 d . . 4 DS TU P

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0108(5) 0.0157(6) 0.0080(6) 0.000 0.000 0.000
Cl2 0.0114(11) 0.0114(11) 0.038(3) 0.000 0.000 0.000
N3 0.018(6) 0.018(6) 0.016(5) -0.003(5) 0.004(4) -0.002(4)
C1B 0.0260(18) 0.0260(18) 0.025(3) -0.0100(18) 0.0100(18) -0.005(2)
C3 0.067(4) 0.067(4) 0.055(6) -0.041(4) 0.041(4) -0.046(5)
C6 0.024(4) 0.024(4) 0.018(7) 0.002(4) -0.002(4) 0.011(6)
C7 0.028(4) 0.028(4) 0.022(6) -0.012(3) 0.012(3) -0.003(5)
C8 0.025(4) 0.025(4) 0.019(5) -0.012(4) 0.008(4) -0.008(3)
C10 0.055(7) 0.063(8) 0.049(7) -0.037(6) 0.041(6) -0.031(6)
O1 0.083(17) 0.042(6) 0.084(9) 0.000 0.000 0.003(6)
O6 0.036(7) 0.033(7) 0.025(5) -0.010(5) 0.014(5) -0.002(5)
N1A 0.0260(18) 0.0260(18) 0.025(3) -0.0100(18) 0.0100(18) -0.005(2)
O1AA 0.41(3) 0.204(19) 0.24(2) 0.000 0.000 0.000
O0AA 0.166(12) 0.051(7) 0.265(19) -0.017(7) 0.000 0.000
N6 0.31(2) 0.087(10) 0.23(2) 0.000 0.000 0.000

_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 Cl2 2.5696(9) . ?
Cu1 N3 2.02(2) . ?
Cu1 N3 2.02(2) 21 ?
Cu1 N3 2.02(2) 19 ?
Cu1 N3 2.02(2) 6 ?
Cu1 O1 2.354(12) 21 ?
Cu1 O1 2.354(12) . ?
Cu1 O1 2.354(12) 6 ?
Cu1 O6 1.94(2) 21 ?
Cu1 O6 1.94(2) 6 ?
Cu1 O6 1.94(2) 19 ?
Cu1 O6 1.94(2) . ?
Cl2 Cu1 2.5697(9) 2 ?
Cl2 Cu1 2.5697(9) 18 ?
Cl2 Cu1 2.5697(9) 17 ?
N3 N3 1.44(3) 23 ?
N3 C8 1.30(2) . ?
C1B C1B 0.000(12) 23 ?
C1B C6 1.445(16) . ?
C1B C7 1.381(13) . ?
C3 C7 1.400(9) 15_455 ?
C3 C7 1.400(9) 25_455 ?
C3 C7 1.400(9) . ?
C3 C10 1.348(10) . ?
C3 C10 1.348(10) 15_455 ?
C3 H3 0.943(11) . ?
C6 C1B 1.445(16) 23 ?
C6 O6 1.253(15) 23 ?
C6 O6 1.253(15) . ?
C7 C3 1.400(9) 25_455 ?
O1AA N6 1.192(8) . ?
O0AA N6 1.151(10) . ?
N6 O0AA 1.151(10) 3_565 ?
N6 O0AA 1.151(10) 22_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 Cl2 87.8(4) 19 . ?
N3 Cu1 Cl2 87.8(4) 21 . ?
N3 Cu1 Cl2 87.8(4) 6 . ?
N3 Cu1 Cl2 87.8(4) . . ?
N3 Cu1 N3 93.9(11) 21 . ?
N3 Cu1 N3 85.9(10) 19 . ?
N3 Cu1 N3 175.6(9) 6 . ?
N3 Cu1 N3 85.9(10) 21 6 ?
N3 Cu1 N3 175.6(9) 19 21 ?
N3 Cu1 N3 93.9(11) 19 6 ?
N3 Cu1 O1 86.1(4) 19 . ?
N3 Cu1 O1 86.1(4) 6 21 ?
N3 Cu1 O1 98.3(4) . 6 ?
N3 Cu1 O1 98.3(4) 19 21 ?
N3 Cu1 O1 98.3(4) 21 . ?
N3 Cu1 O1 98.3(4) 6 . ?
N3 Cu1 O1 98.3(4) . 21 ?
N3 Cu1 O1 86.1(4) . . ?
N3 Cu1 O1 86.1(4) 21 21 ?
N3 Cu1 O1 86.1(4) 21 6 ?
N3 Cu1 O1 86.1(4) 6 6 ?
N3 Cu1 O1 98.3(4) 19 6 ?
O1 Cu1 Cl2 171.67(13) . . ?
O1 Cu1 Cl2 171.67(13) 6 . ?
O1 Cu1 Cl2 171.67(13) 21 . ?
O1 Cu1 O1 16.7(3) 21 . ?
O1 Cu1 O1 0.0(3) 21 6 ?
O1 Cu1 O1 16.7(3) 6 . ?
O6 Cu1 Cl2 97.9(4) 21 . ?
O6 Cu1 Cl2 97.9(4) 19 . ?
O6 Cu1 Cl2 97.9(4) 6 . ?
O6 Cu1 Cl2 97.9(4) . . ?
O6 Cu1 N3 171.1(8) 19 21 ?
O6 Cu1 N3 87.5(4) 6 19 ?
O6 Cu1 N3 87.5(4) . 21 ?
O6 Cu1 N3 12.2(6) 6 6 ?
O6 Cu1 N3 93.1(3) . 19 ?
O6 Cu1 N3 93.1(3) 19 . ?
O6 Cu1 N3 87.5(4) 19 6 ?
O6 Cu1 N3 171.1(8) 6 . ?
O6 Cu1 N3 12.2(6) 21 21 ?
O6 Cu1 N3 87.5(4) 21 . ?
O6 Cu1 N3 93.1(3) 6 21 ?
O6 Cu1 N3 12.2(6) . . ?
O6 Cu1 N3 171.1(8) 21 19 ?
O6 Cu1 N3 12.2(6) 19 19 ?
O6 Cu1 N3 171.1(8) . 6 ?
O6 Cu1 N3 93.1(3) 21 6 ?
O6 Cu1 O1 76.8(4) . . ?
O6 Cu1 O1 87.5(4) 19 6 ?
O6 Cu1 O1 76.8(4) 21 6 ?
O6 Cu1 O1 76.8(4) 6 6 ?
O6 Cu1 O1 87.5(4) . 6 ?
O6 Cu1 O1 87.5(4) 19 21 ?
O6 Cu1 O1 87.5(4) . 21 ?
O6 Cu1 O1 76.8(4) 21 21 ?
O6 Cu1 O1 76.8(4) 6 21 ?
O6 Cu1 O1 87.5(4) 6 . ?
O6 Cu1 O1 76.8(4) 19 . ?
O6 Cu1 O1 87.5(4) 21 . ?
O6 Cu1 O6 164.3(8) 19 21 ?
O6 Cu1 O6 98.4(10) 19 . ?
O6 Cu1 O6 164.3(8) 6 . ?
O6 Cu1 O6 98.4(10) 21 6 ?
O6 Cu1 O6 79.4(10) 19 6 ?
O6 Cu1 O6 79.4(10) 21 . ?
Cu1 Cl2 Cu1 180.0 . 17 ?
Cu1 Cl2 Cu1 90.0 . 18 ?
Cu1 Cl2 Cu1 90.0 17 18 ?
Cu1 Cl2 Cu1 180.0 2 18 ?
Cu1 Cl2 Cu1 90.0 . 2 ?
Cu1 Cl2 Cu1 90.0 2 17 ?
N3 N3 Cu1 122.9(4) 23 . ?
C8 N3 Cu1 130.7(10) . . ?
C8 N3 N3 106.3(8) . 23 ?
C1B C1B C6 0(10) 23 . ?
C1B C1B C7 0(10) 23 . ?
C7 C1B C6 179.6(10) . . ?
C7 C3 C7 62.8(9) 25_455 . ?
C7 C3 C7 0.0(10) 15_455 25_455 ?
C7 C3 C7 62.8(9) 15_455 . ?
C10 C3 C7 120.2(8) . 25_455 ?
C10 C3 C7 57.8(6) . . ?
C10 C3 C7 57.8(6) 15_455 25_455 ?
C10 C3 C7 120.2(8) 15_455 . ?
C10 C3 C7 57.8(6) 15_455 15_455 ?
C10 C3 C7 120.2(8) . 15_455 ?
C10 C3 C10 178.0(11) 15_455 . ?
H3 C3 C7 177(5) . 25_455 ?
H3 C3 C7 120(5) . . ?
H3 C3 C7 177(5) . 15_455 ?
H3 C3 C10 63(5) . . ?
H3 C3 C10 119(5) . 15_455 ?
C1B C6 C1B 0.0(4) . 23 ?
O6 C6 C1B 115.8(10) 23 . ?
O6 C6 C1B 115.8(10) . . ?
O6 C6 C1B 115.8(10) . 23 ?
O6 C6 C1B 115.8(10) 23 23 ?
O6 C6 O6 128.4(19) . 23 ?
C1B C7 C3 121.1(4) . 25_455 ?
C1B C7 C3 121.1(4) . . ?
C3 C7 C3 117.2(9) 25_455 . ?
C6 O6 Cu1 136.4(12) . . ?
O0AA N6 O1AA 117.3(11) . . ?
O0AA N6 O1AA 117.3(11) 3_565 . ?
O0AA N6 O1AA 117.3(11) 22_565 . ?
O0AA N6 O0AA 125(2) 22_565 . ?
O0AA N6 O0AA 125(2) 3_565 . ?
O0AA N6 O0AA 0.0(18) 22_565 3_565 ?

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
Cl2 Cu1 N3 N3 -35.1(3) . . . 23 ?
Cl2 Cu1 N3 C8 141.4(16) . . . . ?
Cl2 Cu1 O6 C6 -32(2) . . . . ?
N3 Cu1 Cl2 Cu1 137.0(5) 21 . . 2 ?
N3 Cu1 Cl2 Cu1 -43.0(5) 19 . . 2 ?
N3 Cu1 Cl2 Cu1 -43.0(5) 21 . . 17 ?
N3 Cu1 Cl2 Cu1 43.0(5) 6 . . 18 ?
N3 Cu1 Cl2 Cu1 -137.0(5) . . . 17 ?
N3 Cu1 Cl2 Cu1 -137.0(5) 6 . . 2 ?
N3 Cu1 Cl2 Cu1 -137.0(5) . . . 18 ?
N3 Cu1 Cl2 Cu1 -43.0(5) 21 . . 18 ?
N3 Cu1 Cl2 Cu1 137.0(5) 19 . . 17 ?
N3 Cu1 Cl2 Cu1 43.0(5) 6 . . 17 ?
N3 Cu1 Cl2 Cu1 137.0(5) 19 . . 18 ?
N3 Cu1 Cl2 Cu1 43.0(5) . . . 2 ?
N3 Cu1 N3 N3 -122.7(4) 21 . . 23 ?
N3 Cu1 N3 N3 -35.1(3) 6 . . 23 ?
N3 Cu1 N3 N3 52.9(7) 19 . . 23 ?
N3 Cu1 N3 C8 141.4(16) 6 . . . ?
N3 Cu1 N3 C8 -130.6(14) 19 . . . ?
N3 Cu1 N3 C8 53.8(19) 21 . . . ?
N3 Cu1 O6 C6 56.5(19) 19 . . . ?
N3 Cu1 O6 C6 -161(4) 6 . . . ?
N3 Cu1 O6 C6 -119(2) 21 . . . ?
N3 Cu1 O6 C6 3(3) . . . . ?
C1B C1B C6 O6 0.00(11) 23 . . 23 ?
C1B C1B C6 O6 0.0(3) 23 . . . ?
C1B C1B C7 C3 0.00(7) 23 . . 25_455 ?
C1B C1B C7 C3 0.0(4) 23 . . . ?
C1B C6 O6 Cu1 173.9(13) . . . . ?
C1B C6 O6 Cu1 173.9(13) 23 . . . ?
C6 C1B C7 C3 -85.8(9) . . . 25_455 ?
C6 C1B C7 C3 85.8(13) . . . . ?
C7 C1B C6 C1B 0(100) . . . 23 ?
C7 C1B C6 O6 -90.7(13) . . . . ?
C7 C1B C6 O6 90.7(12) . . . 23 ?
C7 C3 C7 C1B -171.9(19) 15_455 . . . ?
C7 C3 C7 C1B -171.9(19) 25_455 . . . ?
C7 C3 C7 C3 0.000(2) 25_455 . . 25_455 ?
C7 C3 C7 C3 0.000(2) 15_455 . . 25_455 ?
C10 C3 C7 C1B -178.4(10) 15_455 . . . ?
C10 C3 C7 C1B 1.5(10) . . . . ?
C10 C3 C7 C3 -6.5(15) 15_455 . . 25_455 ?
C10 C3 C7 C3 173.4(15) . . . 25_455 ?
O1 Cu1 Cl2 Cu1 180.0 . . . 17 ?
O1 Cu1 Cl2 Cu1 180.0 21 . . 2 ?
O1 Cu1 Cl2 Cu1 0.0 . . . 2 ?
O1 Cu1 Cl2 Cu1 0.0 21 . . 18 ?
O1 Cu1 Cl2 Cu1 0.0 21 . . 17 ?
O1 Cu1 Cl2 Cu1 180.0 6 . . 2 ?
O1 Cu1 Cl2 Cu1 0.0 6 . . 17 ?
O1 Cu1 Cl2 Cu1 0.0 6 . . 18 ?
O1 Cu1 Cl2 Cu1 180.0 . . . 18 ?
O1 Cu1 N3 N3 139.2(4) . . . 23 ?
O1 Cu1 N3 N3 150.7(3) 21 . . 23 ?
O1 Cu1 N3 N3 150.7(3) 6 . . 23 ?
O1 Cu1 N3 C8 -32.8(17) 6 . . . ?
O1 Cu1 N3 C8 -44.3(16) . . . . ?
O1 Cu1 N3 C8 -32.8(17) 21 . . . ?
O1 Cu1 O6 C6 142(2) . . . . ?
O1 Cu1 O6 C6 155(2) 6 . . . ?
O1 Cu1 O6 C6 155(2) 21 . . . ?
O6 Cu1 Cl2 Cu1 130.2(5) 19 . . 18 ?
O6 Cu1 Cl2 Cu1 -130.2(5) 6 . . 2 ?
O6 Cu1 Cl2 Cu1 49.8(5) . . . 2 ?
O6 Cu1 Cl2 Cu1 130.2(5) 21 . . 2 ?
O6 Cu1 Cl2 Cu1 -130.2(5) . . . 18 ?
O6 Cu1 Cl2 Cu1 130.2(5) 19 . . 17 ?
O6 Cu1 Cl2 Cu1 49.8(5) 6 . . 17 ?
O6 Cu1 Cl2 Cu1 -49.8(5) 21 . . 18 ?
O6 Cu1 Cl2 Cu1 -49.8(5) 21 . . 17 ?
O6 Cu1 Cl2 Cu1 49.8(5) 6 . . 18 ?
O6 Cu1 Cl2 Cu1 -130.2(5) . . . 17 ?
O6 Cu1 Cl2 Cu1 -49.8(5) 19 . . 2 ?
O6 Cu1 N3 N3 179(5) . . . 23 ?
O6 Cu1 N3 N3 95(5) 6 . . 23 ?
O6 Cu1 N3 N3 62.7(3) 19 . . 23 ?
O6 Cu1 N3 N3 -133.0(7) 21 . . 23 ?
O6 Cu1 N3 C8 -89(6) 6 . . . ?
O6 Cu1 N3 C8 -120.8(19) 19 . . . ?
O6 Cu1 N3 C8 -4(3) . . . . ?
O6 Cu1 N3 C8 43.4(14) 21 . . . ?
O6 Cu1 O6 C6 148(2) 6 . . . ?
O6 Cu1 O6 C6 67(2) 19 . . . ?
O6 Cu1 O6 C6 -128.3(17) 21 . . . ?
O6 C6 O6 Cu1 -8(4) 23 . . . ?
H3 C3 C7 C1B 8(8) . . . . ?
H3 C3 C7 C3 180(8) . . . 25_455 ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
The remaining solvent molecules were disordered and assigned as 10 NMP and 7 H2O molecules per unit cell according to the TGA and elemental analysis results. The contributions of these disordered solvent to the scattering values have been removed by using the PLATON SQUEEZE program. The total  unit  cell include 10 NMP and 7 H2O molecules (54e*10+7*10=610e), SQUEEZE result reveals that 328 electrons were removed from the unit cell. This discrepancy might be owing to the moderate quality of low angle data caused by the highly disordered framework. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 896 164 ' '
2 0.500 0.500 0.000 896 164 ' '

_vrf_CHEMW03_ALERT_2_A           
;
PROBLEM: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10

RESPONSE: This is the consequence of the use of SQUEEZE. Some guest solvents are highly disordered that they could not be assigned. Therefore, the solvent is included in formula, but is not in the model. 
;
_database_code_depnum_ccdc_archive 'CCDC 1020384'
