# Electronic Supplementary Material (ESI) for Dalton Transactions.
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#                                CCDC 
# 
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#  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.
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#  fide research purposes only. It may contain copyright material
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data_(R)-1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H116 Cu4 N4 O8, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C93.50 H119 Cl3 Cu4 N4 O8'
_chemical_formula_weight         1787.43


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'
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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   22.255(2)
_cell_length_b                   17.369(2)
_cell_length_c                   12.8760(13)
_cell_angle_alpha                90
_cell_angle_beta                 112.095(7)
_cell_angle_gamma                90
_cell_volume                     4611.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11297
_cell_measurement_theta_min      4.14
_cell_measurement_theta_max      47.35

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             1878
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.051
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   '(Blessing 1951)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91084
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.999
_diffrn_reflns_theta_max         28.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11623
_reflns_number_gt                11525
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.995

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

_computing_data_collection       'Stoe IPDS'
_computing_cell_refinement       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0532P)²+5.1514P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0074(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.030(13)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11623
_refine_ls_number_parameters     554
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42504(2) 0.49386(2) 0.91775(4) 0.02948(12) Uani 1 1 d . . . . .
Cu2 Cu 0.49408(2) 0.62100(2) 1.14156(3) 0.02859(12) Uani 1 1 d . . . . .
N1 N 0.41778(15) 0.39268(16) 0.9754(2) 0.0284(6) Uani 1 1 d . . . . .
O1 O 0.46184(14) 0.52135(15) 1.0771(2) 0.0328(5) Uani 1 1 d . . . . .
O2 O 0.39433(15) 0.45894(16) 0.7670(2) 0.0363(6) Uani 1 1 d . . . . .
C1 C 0.4312(2) 0.47409(19) 1.1328(3) 0.0341(7) Uani 1 1 d . . . . .
H1A H 0.3851 0.4889 1.1107 0.041 Uiso 1 1 calc R U . . .
H1B H 0.4530 0.4799 1.2150 0.041 Uiso 1 1 calc R U . . .
C2 C 0.43644(18) 0.39095(19) 1.0986(3) 0.0282(6) Uani 1 1 d . . . . .
H2A H 0.4830 0.3752 1.1332 0.034 Uiso 1 1 calc R U . . .
C3 C 0.39732(19) 0.3357(2) 1.1387(3) 0.0303(7) Uani 1 1 d . . . . .
C4 C 0.3311(2) 0.3443(2) 1.1081(4) 0.0389(8) Uani 1 1 d . . . . .
H4A H 0.3092 0.3853 1.0598 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2961(2) 0.2935(3) 1.1473(4) 0.0452(10) Uani 1 1 d . . . . .
H5A H 0.2507 0.3002 1.1263 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3273(3) 0.2337(3) 1.2164(4) 0.0487(11) Uani 1 1 d . . . . .
H6A H 0.3034 0.1988 1.2428 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3933(3) 0.2242(3) 1.2474(4) 0.0533(12) Uani 1 1 d . . . . .
H7A H 0.4149 0.1829 1.2952 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4282(2) 0.2753(3) 1.2087(4) 0.0416(9) Uani 1 1 d . . . . .
H8A H 0.4737 0.2688 1.2305 0.050 Uiso 1 1 calc R U . . .
C9 C 0.40778(18) 0.32973(18) 0.9188(3) 0.0282(6) Uani 1 1 d . . . . .
H9A H 0.4085 0.2833 0.9582 0.034 Uiso 1 1 calc R U . . .
C10 C 0.39557(19) 0.3233(2) 0.8009(3) 0.0314(7) Uani 1 1 d . . . . .
C11 C 0.38992(19) 0.3883(2) 0.7308(3) 0.0322(7) Uani 1 1 d . . . . .
C12 C 0.38044(19) 0.3740(2) 0.6157(3) 0.0347(7) Uani 1 1 d . . . . .
C13 C 0.3758(2) 0.2986(2) 0.5802(3) 0.0389(8) Uani 1 1 d . . . . .
H13A H 0.3693 0.2897 0.5039 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3801(2) 0.2334(2) 0.6484(3) 0.0376(8) Uani 1 1 d . . . . .
C15 C 0.3902(2) 0.2476(2) 0.7577(3) 0.0354(8) Uani 1 1 d . . . . .
H15A H 0.3937 0.2054 0.8065 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3738(2) 0.4406(3) 0.5350(3) 0.0407(8) Uani 1 1 d . . . . .
C17 C 0.3668(3) 0.4121(3) 0.4180(4) 0.0503(11) Uani 1 1 d . . . . .
H17A H 0.4061 0.3842 0.4232 0.075 Uiso 1 1 calc R U . . .
H17B H 0.3604 0.4562 0.3676 0.075 Uiso 1 1 calc R U . . .
H17C H 0.3293 0.3776 0.3887 0.075 Uiso 1 1 calc R U . . .
C18 C 0.4340(3) 0.4922(3) 0.5777(4) 0.0503(10) Uani 1 1 d . . . . .
H18A H 0.4387 0.5141 0.6505 0.075 Uiso 1 1 calc R U . . .
H18B H 0.4293 0.5340 0.5240 0.075 Uiso 1 1 calc R U . . .
H18C H 0.4726 0.4617 0.5859 0.075 Uiso 1 1 calc R U . . .
C19 C 0.3128(3) 0.4876(3) 0.5216(4) 0.0513(10) Uani 1 1 d . . . . .
H19A H 0.2746 0.4541 0.4931 0.077 Uiso 1 1 calc R U . . .
H19B H 0.3082 0.5298 0.4687 0.077 Uiso 1 1 calc R U . . .
H19C H 0.3168 0.5087 0.5945 0.077 Uiso 1 1 calc R U . . .
C20 C 0.3729(3) 0.1534(3) 0.5964(4) 0.0479(11) Uani 1 1 d . . . . .
C21 C 0.3740(4) 0.0906(3) 0.6792(5) 0.0659(17) Uani 1 1 d . . . . .
H21A H 0.3724 0.0401 0.6444 0.099 Uiso 1 1 calc R U . . .
H21B H 0.3364 0.0965 0.7006 0.099 Uiso 1 1 calc R U . . .
H21C H 0.4140 0.0948 0.7460 0.099 Uiso 1 1 calc R U . . .
C22 C 0.3080(3) 0.1487(3) 0.4966(5) 0.0644(15) Uani 1 1 d . . . . .
H22A H 0.3047 0.0989 0.4589 0.097 Uiso 1 1 calc R U . . .
H22B H 0.3054 0.1903 0.4437 0.097 Uiso 1 1 calc R U . . .
H22C H 0.2723 0.1537 0.5233 0.097 Uiso 1 1 calc R U . . .
C23 C 0.4282(3) 0.1391(3) 0.5557(6) 0.0647(15) Uani 1 1 d . . . . .
H23A H 0.4699 0.1452 0.6185 0.097 Uiso 1 1 calc R U . . .
H23B H 0.4254 0.1762 0.4967 0.097 Uiso 1 1 calc R U . . .
H23C H 0.4249 0.0867 0.5258 0.097 Uiso 1 1 calc R U . . .
N2 N 0.5362(2) 0.7155(2) 1.2065(4) 0.0512(11) Uani 1 1 d . . . . .
O3 O 0.57407(15) 0.60051(17) 1.1253(3) 0.0470(8) Uani 1 1 d . . . . .
O4 O 0.41810(15) 0.64455(16) 1.1648(3) 0.0381(6) Uani 1 1 d . . . . .
C24' C 0.6285(4) 0.6364(4) 1.2049(7) 0.0361(11) Uani 0.522(6) 1 d . . P A 2
H24A H 0.6609 0.6469 1.1710 0.043 Uiso 0.522(6) 1 calc R U P A 2
H24B H 0.6486 0.6014 1.2694 0.043 Uiso 0.522(6) 1 calc R U P A 2
C24 C 0.6134(4) 0.6573(5) 1.1382(8) 0.0361(11) Uani 0.478(6) 1 d . . P A 1
H24C H 0.6072 0.6785 1.0635 0.043 Uiso 0.478(6) 1 calc R U P A 1
H24D H 0.6584 0.6378 1.1721 0.043 Uiso 0.478(6) 1 calc R U P A 1
C25 C 0.6047(12) 0.7221(13) 1.2115(12) 0.034(2) Uani 0.478(6) 1 d . . P A 1
H25B H 0.6347 0.7121 1.2905 0.041 Uiso 0.478(6) 1 calc R U P A 1
C26 C 0.6207(10) 0.7998(10) 1.1782(18) 0.028(2) Uani 0.478(6) 1 d . U P A 1
C27 C 0.5985(8) 0.8263(7) 1.0683(11) 0.0456(19) Uani 0.478(6) 1 d . . P A 1
H27A H 0.5695 0.7954 1.0100 0.055 Uiso 0.478(6) 1 calc R U P A 1
C28 C 0.6176(8) 0.8953(8) 1.0433(13) 0.056(2) Uani 0.478(6) 1 d . . P A 1
H28A H 0.5990 0.9125 0.9679 0.067 Uiso 0.478(6) 1 calc R U P A 1
C29 C 0.661(2) 0.9413(12) 1.119(4) 0.058(4) Uani 0.478(6) 1 d . . P A 1
H29B H 0.6728 0.9900 1.0982 0.070 Uiso 0.478(6) 1 calc R U P A 1
C30 C 0.6901(10) 0.913(2) 1.233(4) 0.044(3) Uani 0.478(6) 1 d . . P A 1
H30B H 0.7270 0.9362 1.2882 0.052 Uiso 0.478(6) 1 calc R U P A 1
C31 C 0.6581(17) 0.847(3) 1.256(4) 0.036(4) Uani 0.478(6) 1 d . . P A 1
H31B H 0.6644 0.8365 1.3316 0.043 Uiso 0.478(6) 1 calc R U P A 1
C25' C 0.6093(10) 0.7140(11) 1.2471(10) 0.034(2) Uani 0.522(6) 1 d . . P A 2
H25A H 0.6286 0.7161 1.3308 0.041 Uiso 0.522(6) 1 calc R U P A 2
C26' C 0.6299(9) 0.7836(9) 1.1987(16) 0.028(2) Uani 0.522(6) 1 d . . P A 2
C27' C 0.6070(7) 0.7949(6) 1.0828(10) 0.0456(19) Uani 0.522(6) 1 d . . P A 2
H27B H 0.5801 0.7569 1.0344 0.055 Uiso 0.522(6) 1 calc R U P A 2
C28' C 0.6226(7) 0.8591(7) 1.0375(12) 0.056(2) Uani 0.522(6) 1 d . . P A 2
H28B H 0.6108 0.8636 0.9588 0.067 Uiso 0.522(6) 1 calc R U P A 2
C29' C 0.6569(17) 0.9191(10) 1.110(4) 0.058(4) Uani 0.522(6) 1 d . . P A 2
H29A H 0.6682 0.9638 1.0794 0.070 Uiso 0.522(6) 1 calc R U P A 2
C30' C 0.6738(8) 0.915(2) 1.222(3) 0.044(3) Uani 0.522(6) 1 d . . P A 2
H30A H 0.6870 0.9595 1.2671 0.052 Uiso 0.522(6) 1 calc R U P A 2
C31' C 0.6714(15) 0.842(3) 1.271(4) 0.036(4) Uani 0.522(6) 1 d . . P A 2
H31A H 0.6962 0.8316 1.3473 0.043 Uiso 0.522(6) 1 calc R U P A 2
C32 C 0.5086(2) 0.7721(2) 1.2349(5) 0.0510(12) Uani 1 1 d . . . . .
H32A H 0.5347 0.8158 1.2664 0.061 Uiso 1 1 calc R U . . .
C33 C 0.4421(2) 0.7756(2) 1.2236(4) 0.0414(9) Uani 1 1 d . . . . .
C34 C 0.3996(2) 0.7120(2) 1.1874(3) 0.0337(7) Uani 1 1 d . . . . .
C35 C 0.3338(2) 0.7213(2) 1.1776(3) 0.0346(7) Uani 1 1 d . . . . .
C36 C 0.3158(2) 0.7922(2) 1.2050(4) 0.0392(8) Uani 1 1 d . . . . .
H36A H 0.2720 0.7984 1.1978 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3575(2) 0.8557(2) 1.2429(4) 0.0399(8) Uani 1 1 d . . . . .
C38 C 0.4202(2) 0.8461(2) 1.2518(5) 0.0463(10) Uani 1 1 d . . . . .
H38A H 0.4498 0.8877 1.2775 0.056 Uiso 1 1 calc R U . . .
C39 C 0.2871(2) 0.6531(2) 1.1422(4) 0.0388(8) Uani 1 1 d . . . . .
C40 C 0.2822(2) 0.6203(3) 1.0295(4) 0.0474(9) Uani 1 1 d . . . . .
H40A H 0.3254 0.6051 1.0335 0.071 Uiso 1 1 calc R U . . .
H40B H 0.2644 0.6595 0.9712 0.071 Uiso 1 1 calc R U . . .
H40C H 0.2536 0.5753 1.0114 0.071 Uiso 1 1 calc R U . . .
C41 C 0.3105(2) 0.5918(3) 1.2333(5) 0.0483(10) Uani 1 1 d . . . . .
H41A H 0.3072 0.6114 1.3023 0.072 Uiso 1 1 calc R U . . .
H41B H 0.3558 0.5789 1.2476 0.072 Uiso 1 1 calc R U . . .
H41C H 0.2836 0.5456 1.2087 0.072 Uiso 1 1 calc R U . . .
C42 C 0.2187(2) 0.6775(3) 1.1289(5) 0.0547(12) Uani 1 1 d . . . . .
H42A H 0.1894 0.6332 1.1045 0.082 Uiso 1 1 calc R U . . .
H42B H 0.2037 0.7185 1.0728 0.082 Uiso 1 1 calc R U . . .
H42C H 0.2191 0.6963 1.2009 0.082 Uiso 1 1 calc R U . . .
C43 C 0.3336(3) 0.9296(3) 1.2804(5) 0.0490(10) Uani 1 1 d . . . . .
C44 C 0.3302(6) 0.9156(4) 1.3946(8) 0.099(3) Uani 1 1 d . U . . .
H44A H 0.3179 0.9634 1.4219 0.148 Uiso 1 1 calc R U . . .
H44B H 0.3727 0.8986 1.4475 0.148 Uiso 1 1 calc R U . . .
H44C H 0.2978 0.8758 1.3880 0.148 Uiso 1 1 calc R U . . .
C45 C 0.2670(4) 0.9522(4) 1.1948(9) 0.099(3) Uani 1 1 d . U . . .
H45A H 0.2685 0.9533 1.1197 0.148 Uiso 1 1 calc R U . . .
H45B H 0.2552 1.0033 1.2133 0.148 Uiso 1 1 calc R U . . .
H45C H 0.2347 0.9144 1.1966 0.148 Uiso 1 1 calc R U . . .
C46 C 0.3786(3) 0.9968(3) 1.2900(7) 0.0763(19) Uani 1 1 d . . . . .
H46A H 0.3820 1.0059 1.2172 0.115 Uiso 1 1 calc R U . . .
H46B H 0.4216 0.9850 1.3460 0.115 Uiso 1 1 calc R U . . .
H46C H 0.3614 1.0429 1.3128 0.115 Uiso 1 1 calc R U . . .
C100 C 0.5000 0.0421(8) 1.0000 0.065(3) Uani 0.75 2 d S T P . .
H10A H 0.4709 0.0087 0.9398 0.078 Uiso 0.375 1 calc R U P . .
H10B H 0.5291 0.0087 1.0602 0.078 Uiso 0.375 1 calc R U P . .
Cl1 Cl 0.45369(11) 0.10001(16) 1.0535(2) 0.0816(6) Uani 0.75 1 d . . P . .
C200 C 0.5000 0.6740(7) 1.5000 0.068(3) Uani 0.75 2 d S T P . .
H20A H 0.5118 0.6403 1.5667 0.081 Uiso 0.375 1 calc R U P . .
H20B H 0.4882 0.6403 1.4333 0.081 Uiso 0.375 1 calc R U P . .
Cl2 Cl 0.56736(12) 0.72693(15) 1.50919(18) 0.0753(6) Uani 0.75 1 d . . P . .


_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 O2 1.898(3) . ?
Cu1 O3 1.936(3) 2_657 ?
Cu1 N1 1.938(3) . ?
Cu1 O1 1.961(3) . ?
Cu2 O4 1.870(3) . ?
Cu2 O3 1.903(3) . ?
Cu2 N2 1.919(4) . ?
Cu2 O1 1.937(3) . ?
N1 C9 1.286(4) . ?
N1 C2 1.482(4) . ?
O1 C1 1.421(4) . ?
O2 C11 1.303(5) . ?
C1 C2 1.527(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.511(5) . ?
C2 H2A 1.0000 . ?
C3 C4 1.384(6) . ?
C3 C8 1.385(6) . ?
C4 C5 1.390(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.374(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.380(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.389(6) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.443(5) . ?
C9 H9A 0.9500 . ?
C10 C15 1.416(5) . ?
C10 C11 1.420(5) . ?
C11 C12 1.438(5) . ?
C12 C13 1.378(6) . ?
C12 C16 1.525(5) . ?
C13 C14 1.414(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.362(5) . ?
C14 C20 1.525(6) . ?
C15 H15A 0.9500 . ?
C16 C18 1.533(7) . ?
C16 C17 1.537(6) . ?
C16 C19 1.536(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.518(7) . ?
C20 C23 1.529(8) . ?
C20 C22 1.533(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N2 C32 1.285(5) . ?
N2 C25 1.51(2) . ?
N2 C25' 1.51(2) . ?
O3 C24 1.287(8) . ?
O3 C24' 1.404(8) . ?
O3 Cu1 1.936(3) 2_657 ?
O4 C34 1.311(4) . ?
C24' C25' 1.57(2) . ?
C24' H24A 0.9900 . ?
C24' H24B 0.9900 . ?
C24 C25 1.53(2) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C25 C26 1.50(3) . ?
C25 H25B 1.0000 . ?
C26 C27 1.39(2) . ?
C26 C31 1.32(6) . ?
C27 C28 1.350(16) . ?
C27 H27A 0.9500 . ?
C28 C29 1.35(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.45(6) . ?
C29 H29B 0.9500 . ?
C30 C31 1.44(7) . ?
C30 H30B 0.9500 . ?
C31 H31B 0.9500 . ?
C25' C26' 1.51(2) . ?
C25' H25A 1.0000 . ?
C26' C31' 1.44(5) . ?
C26' C27' 1.40(2) . ?
C27' C28' 1.362(14) . ?
C27' H27B 0.9500 . ?
C28' C29' 1.42(3) . ?
C28' H28B 0.9500 . ?
C29' C30' 1.34(6) . ?
C29' H29A 0.9500 . ?
C30' C31' 1.43(6) . ?
C30' H30A 0.9500 . ?
C31' H31A 0.9500 . ?
C32 C33 1.432(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.413(5) . ?
C33 C38 1.415(5) . ?
C34 C35 1.431(5) . ?
C35 C36 1.380(5) . ?
C35 C39 1.529(6) . ?
C36 C37 1.408(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.367(6) . ?
C37 C43 1.535(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.524(7) . ?
C39 C41 1.524(6) . ?
C39 C42 1.526(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C46 1.511(8) . ?
C43 C44 1.521(9) . ?
C43 C45 1.529(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C100 Cl1 1.755(8) . ?
C100 Cl1 1.755(8) 2_657 ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C200 Cl2 1.724(7) . ?
C200 Cl2 1.724(7) 2_658 ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O3 92.95(15) . 2_657 ?
O2 Cu1 N1 92.97(12) . . ?
O3 Cu1 N1 171.41(14) 2_657 . ?
O2 Cu1 O1 174.67(13) . . ?
O3 Cu1 O1 91.23(14) 2_657 . ?
N1 Cu1 O1 83.24(12) . . ?
O4 Cu2 O3 176.71(14) . . ?
O4 Cu2 N2 93.83(14) . . ?
O3 Cu2 N2 83.30(14) . . ?
O4 Cu2 O1 93.00(12) . . ?
O3 Cu2 O1 89.83(12) . . ?
N2 Cu2 O1 172.99(15) . . ?
C9 N1 C2 120.5(3) . . ?
C9 N1 Cu1 125.2(2) . . ?
C2 N1 Cu1 113.5(2) . . ?
C1 O1 Cu2 118.1(2) . . ?
C1 O1 Cu1 107.2(2) . . ?
Cu2 O1 Cu1 127.40(14) . . ?
C11 O2 Cu1 128.1(2) . . ?
O1 C1 C2 107.4(3) . . ?
O1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N1 C2 C3 114.4(3) . . ?
N1 C2 C1 105.6(3) . . ?
C3 C2 C1 112.7(3) . . ?
N1 C2 H2A 108.0 . . ?
C3 C2 H2A 108.0 . . ?
C1 C2 H2A 108.0 . . ?
C4 C3 C8 118.8(4) . . ?
C4 C3 C2 121.6(3) . . ?
C8 C3 C2 119.6(4) . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C8 119.8(5) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C3 C8 C7 120.7(5) . . ?
C3 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
N1 C9 C10 125.8(3) . . ?
N1 C9 H9A 117.1 . . ?
C10 C9 H9A 117.1 . . ?
C15 C10 C11 121.0(3) . . ?
C15 C10 C9 116.1(3) . . ?
C11 C10 C9 123.0(3) . . ?
O2 C11 C10 122.9(3) . . ?
O2 C11 C12 119.6(3) . . ?
C10 C11 C12 117.5(3) . . ?
C13 C12 C11 118.0(3) . . ?
C13 C12 C16 121.2(3) . . ?
C11 C12 C16 120.7(3) . . ?
C12 C13 C14 125.1(4) . . ?
C12 C13 H13A 117.4 . . ?
C14 C13 H13A 117.4 . . ?
C15 C14 C13 116.4(4) . . ?
C15 C14 C20 124.6(4) . . ?
C13 C14 C20 119.1(4) . . ?
C14 C15 C10 122.0(4) . . ?
C14 C15 H15A 119.0 . . ?
C10 C15 H15A 119.0 . . ?
C12 C16 C18 110.6(4) . . ?
C12 C16 C17 111.8(4) . . ?
C18 C16 C17 107.1(4) . . ?
C12 C16 C19 109.5(4) . . ?
C18 C16 C19 110.2(4) . . ?
C17 C16 C19 107.5(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C14 112.0(4) . . ?
C21 C20 C23 108.8(5) . . ?
C14 C20 C23 109.5(4) . . ?
C21 C20 C22 108.1(5) . . ?
C14 C20 C22 109.1(5) . . ?
C23 C20 C22 109.3(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 N2 C25 121.0(9) . . ?
C32 N2 C25' 118.9(8) . . ?
C32 N2 Cu2 124.8(3) . . ?
C25 N2 Cu2 114.0(9) . . ?
C25' N2 Cu2 115.1(8) . . ?
C24 O3 Cu2 117.5(4) . . ?
C24' O3 Cu2 115.0(4) . . ?
C24 O3 Cu1 133.7(4) . 2_657 ?
C24' O3 Cu1 122.3(4) . 2_657 ?
Cu2 O3 Cu1 108.74(15) . 2_657 ?
C34 O4 Cu2 127.5(3) . . ?
O3 C24' C25' 111.2(9) . . ?
O3 C24' H24A 109.4 . . ?
C25' C24' H24A 109.4 . . ?
O3 C24' H24B 109.4 . . ?
C25' C24' H24B 109.4 . . ?
H24A C24' H24B 108.0 . . ?
O3 C24 C25 114.0(10) . . ?
O3 C24 H24C 108.7 . . ?
C25 C24 H24C 108.7 . . ?
O3 C24 H24D 108.7 . . ?
C25 C24 H24D 108.7 . . ?
H24C C24 H24D 107.6 . . ?
N2 C25 C26 113.8(17) . . ?
N2 C25 C24 106.1(14) . . ?
C26 C25 C24 112.8(13) . . ?
N2 C25 H25B 108.0 . . ?
C26 C25 H25B 108.0 . . ?
C24 C25 H25B 108.0 . . ?
C27 C26 C31 117(3) . . ?
C27 C26 C25 123.9(18) . . ?
C31 C26 C25 119(3) . . ?
C28 C27 C26 120.8(15) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C29 124.1(19) . . ?
C27 C28 H28A 117.9 . . ?
C29 C28 H28A 117.9 . . ?
C28 C29 C30 117(2) . . ?
C28 C29 H29B 121.5 . . ?
C30 C29 H29B 121.5 . . ?
C29 C30 C31 114(3) . . ?
C29 C30 H30B 122.8 . . ?
C31 C30 H30B 122.8 . . ?
C30 C31 C26 124(4) . . ?
C30 C31 H31B 117.9 . . ?
C26 C31 H31B 117.9 . . ?
C26' C25' N2 107.4(13) . . ?
C26' C25' C24' 112.4(13) . . ?
N2 C25' C24' 107.0(12) . . ?
C26' C25' H25A 110.0 . . ?
N2 C25' H25A 110.0 . . ?
C24' C25' H25A 110.0 . . ?
C31' C26' C27' 118(2) . . ?
C31' C26' C25' 121(2) . . ?
C27' C26' C25' 120.6(16) . . ?
C28' C27' C26' 121.5(13) . . ?
C28' C27' H27B 119.2 . . ?
C26' C27' H27B 119.2 . . ?
C27' C28' C29' 118.6(18) . . ?
C27' C28' H28B 120.7 . . ?
C29' C28' H28B 120.7 . . ?
C28' C29' C30' 122(2) . . ?
C28' C29' H29A 118.9 . . ?
C30' C29' H29A 118.9 . . ?
C31' C30' C29' 119(3) . . ?
C31' C30' H30A 120.7 . . ?
C29' C30' H30A 120.7 . . ?
C26' C31' C30' 117(3) . . ?
C26' C31' H31A 121.3 . . ?
C30' C31' H31A 121.3 . . ?
N2 C32 C33 126.2(4) . . ?
N2 C32 H32A 116.9 . . ?
C33 C32 H32A 116.9 . . ?
C34 C33 C38 120.5(4) . . ?
C34 C33 C32 122.5(4) . . ?
C38 C33 C32 116.9(4) . . ?
O4 C34 C33 123.0(4) . . ?
O4 C34 C35 118.5(3) . . ?
C33 C34 C35 118.5(3) . . ?
C36 C35 C34 117.7(4) . . ?
C36 C35 C39 122.4(4) . . ?
C34 C35 C39 119.8(3) . . ?
C35 C36 C37 124.8(4) . . ?
C35 C36 H36A 117.6 . . ?
C37 C36 H36A 117.6 . . ?
C38 C37 C36 116.9(4) . . ?
C38 C37 C43 122.7(4) . . ?
C36 C37 C43 120.2(4) . . ?
C37 C38 C33 121.6(4) . . ?
C37 C38 H38A 119.2 . . ?
C33 C38 H38A 119.2 . . ?
C40 C39 C41 110.7(4) . . ?
C40 C39 C42 106.6(4) . . ?
C41 C39 C42 108.5(4) . . ?
C40 C39 C35 111.8(4) . . ?
C41 C39 C35 108.4(4) . . ?
C42 C39 C35 110.9(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 C43 C44 108.5(6) . . ?
C46 C43 C45 107.1(6) . . ?
C44 C43 C45 110.4(7) . . ?
C46 C43 C37 112.0(4) . . ?
C44 C43 C37 108.6(4) . . ?
C45 C43 C37 110.2(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl1 C100 Cl1 110.1(7) . 2_657 ?
Cl1 C100 H10A 109.6 . . ?
Cl1 C100 H10A 109.6 2_657 . ?
Cl1 C100 H10B 109.6 . . ?
Cl1 C100 H10B 109.6 2_657 . ?
H10A C100 H10B 108.2 . . ?
Cl2 C200 Cl2 115.6(7) . 2_658 ?
Cl2 C200 H20A 108.4 . . ?
Cl2 C200 H20A 108.4 2_658 . ?
Cl2 C200 H20B 108.4 . . ?
Cl2 C200 H20B 108.4 2_658 . ?
H20A C200 H20B 107.4 . . ?

_refine_diff_density_max         0.693
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.068

_shelxl_version_number           2013-2



_database_code_depnum_ccdc_archive 'CCDC 993832'
#######################################################################
#
#                 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

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   18.3910(14)
_cell_length_b                   22.5070(17)
_cell_length_c                   13.8020(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5713.0(7)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
-x,-y,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C60 H70 Cl4 Cu2 N2 O4 
# Dc =      1.34 Fooo =   2189.60 Mu =      9.78 M =   1152.13
# Found Formula = C58.70 H67.40 Cl1.40 Cu2 N2 O4 
# Dc =      1.21 FOOO =   2189.60 Mu =      8.54 M =   1041.72

_chemical_formula_sum            'C58.70 H67.40 Cl1.40 Cu2 N2 O4'
_chemical_formula_moiety         'C58 H66 Cu2 N2 O4, 0.7(C H2 Cl2)'
_chemical_compound_source        ?
_chemical_formula_weight         1041.72


_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      3
_cell_measurement_theta_max      28
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            notknown
_exptl_crystal_size_min          0.070
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_max          0.220

_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2189.600
_exptl_absorpt_coefficient_mu    0.854

# Sheldrick geometric approximatio 0.86 0.94 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.94
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            13209
_reflns_number_total             13209
_diffrn_reflns_av_R_equivalents  0.041
# Number of reflections without Friedels Law is 13209 
# Number of reflections with Friedels Law is 13209 
# Theoretical number of reflections is about 6810 


_diffrn_reflns_theta_min         1.731
_diffrn_reflns_theta_max         27.871
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        26.477
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -24
_reflns_limit_h_max              24
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   1.70
_oxford_diffrn_Wilson_scale      209.02

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.69
_refine_diff_density_max         1.11


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         10612
_refine_ls_number_restraints     995
_refine_ls_number_parameters     651
_oxford_refine_ls_R_factor_ref   0.0387
_refine_ls_wR_factor_ref         0.0425
_refine_ls_goodness_of_fit_ref   1.0844
_refine_ls_shift/su_max          0.0412057
_refine_ls_shift/su_mean         0.0002476


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        13164
_refine_ls_R_factor_all          0.0483
_refine_ls_wR_factor_all         0.0465

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11344
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_gt          0.0436

_refine_ls_abs_structure_Flack   0.010(8)
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 13.0 9.28 10.4 5.75 
;

# start Validation Reply Form
_vrf_PLAT962_I                   
;
PROBLEM: Number of Input Relections with Sigma(Fo\^2) =  0         86       
RESPONSE: Careful testing showed that none of the sigmas are zero
;
# end Validation Reply Form

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.383574(14) -0.006868(12) 0.023192(17) 0.0207 1.0000 Uani . . . . . .
Cu2 Cu 0.457867(14) 0.088739(12) 0.133004(17) 0.0206 1.0000 Uani . . . . . .
N1 N 0.33056(11) -0.07125(9) 0.08127(13) 0.0219 1.0000 Uani . . . . . .
N2 N 0.50416(11) 0.15601(9) 0.07198(12) 0.0214 1.0000 Uani . . . . . .
O1 O 0.35504(9) -0.02304(8) -0.10340(11) 0.0249 1.0000 Uani . . . . . .
O2 O 0.41039(9) 0.01258(8) 0.15384(10) 0.0244 1.0000 Uani . . . . . .
O3 O 0.46839(9) 0.11686(7) 0.25968(11) 0.0242 1.0000 Uani . . . . . .
O4 O 0.44284(10) 0.06274(8) 0.00186(10) 0.0268 1.0000 Uani . . . . . .
C1 C 0.31588(12) -0.06735(10) -0.13327(16) 0.0221 1.0000 Uani . . . . . .
C2 C 0.30105(12) -0.07228(11) -0.23550(15) 0.0225 1.0000 Uani . . . . . .
C3 C 0.26157(13) -0.12008(12) -0.26767(16) 0.0263 1.0000 Uani . . . . . .
C4 C 0.23350(13) -0.16584(12) -0.20785(16) 0.0259 1.0000 Uani . . . . . .
C5 C 0.24625(13) -0.16044(12) -0.10968(16) 0.0266 1.0000 Uani . . . . . .
C6 C 0.28644(13) -0.11199(11) -0.07121(16) 0.0238 1.0000 Uani . . . . . .
C7 C 0.29605(12) -0.11096(11) 0.03314(16) 0.0233 1.0000 Uani . . . . . .
C8 C 0.34264(13) -0.07615(11) 0.18725(15) 0.0235 1.0000 Uani . . . . . .
C9 C 0.36429(12) -0.01262(11) 0.22456(14) 0.0232 1.0000 Uani . . . . . .
C10 C 0.32677(15) -0.02359(12) -0.30474(16) 0.0297 1.0000 Uani . . . . . .
C11 C 0.28987(19) 0.03502(14) -0.2778(2) 0.0434 1.0000 Uani . . . . . .
C12 C 0.40956(16) -0.01685(15) -0.30011(18) 0.0378 1.0000 Uani . . . . . .
C13 C 0.3077(2) -0.03859(16) -0.41085(19) 0.0499 1.0000 Uani . . . . . .
C14 C 0.19186(14) -0.21716(12) -0.25500(17) 0.0299 1.0000 Uani . . . . . .
C15 C 0.24312(18) -0.25038(16) -0.3249(3) 0.0476 1.0000 Uani . . . . . .
C16 C 0.12761(16) -0.19344(15) -0.3139(2) 0.0450 1.0000 Uani . . . . . .
C17 C 0.16375(19) -0.26147(15) -0.1812(2) 0.0444 1.0000 Uani . . . . . .
C18 C 0.28230(13) -0.10437(11) 0.24496(15) 0.0231 1.0000 Uani . . . . . .
C19 C 0.20878(13) -0.09189(13) 0.22817(17) 0.0309 1.0000 Uani . . . . . .
C20 C 0.15567(15) -0.11382(14) 0.2899(2) 0.0380 1.0000 Uani . . . . . .
C21 C 0.17411(19) -0.14920(15) 0.3679(2) 0.0458 1.0000 Uani . . . . . .
C22 C 0.24629(18) -0.16213(14) 0.3852(2) 0.0410 1.0000 Uani . . . . . .
C23 C 0.30088(16) -0.14066(12) 0.32331(17) 0.0321 1.0000 Uani . . . . . .
C24 C 0.29853(14) 0.02497(11) 0.24856(17) 0.0264 1.0000 Uani . . . . . .
C25 C 0.26205(17) 0.05858(15) 0.1795(2) 0.0416 1.0000 Uani . . . . . .
C26 C 0.1993(2) 0.08983(18) 0.2039(3) 0.0580 1.0000 Uani . . . . . .
C27 C 0.1741(2) 0.08857(18) 0.2985(3) 0.0554 1.0000 Uani . . . . . .
C28 C 0.20938(17) 0.05492(14) 0.3668(2) 0.0448 1.0000 Uani . . . . . .
C29 C 0.27088(15) 0.02431(14) 0.34230(18) 0.0363 1.0000 Uani . . . . . .
C30 C 0.49926(13) 0.16602(10) 0.28790(15) 0.0221 1.0000 Uani . . . . . .
C31 C 0.50429(13) 0.17968(11) 0.38936(14) 0.0235 1.0000 Uani . . . . . .
C32 C 0.53720(14) 0.23140(11) 0.41762(16) 0.0279 1.0000 Uani . . . . . .
C33 C 0.56650(13) 0.27425(12) 0.35414(19) 0.0303 1.0000 Uani . . . . . .
C34 C 0.56333(14) 0.26080(12) 0.25672(18) 0.0295 1.0000 Uani . . . . . .
C35 C 0.53119(12) 0.20789(11) 0.22233(15) 0.0235 1.0000 Uani . . . . . .
C36 C 0.53239(12) 0.19963(10) 0.11804(15) 0.0228 1.0000 Uani . . . . . .
C37 C 0.51379(12) 0.14879(11) -0.03404(15) 0.0237 1.0000 Uani . . . . . .
C38 C 0.45181(14) 0.10610(11) -0.07025(15) 0.0257 1.0000 Uani . . . . . .
C39 C 0.47187(15) 0.13694(12) 0.46423(15) 0.0295 1.0000 Uani . . . . . .
C40 C 0.5033(2) 0.07460(12) 0.45335(17) 0.0382 1.0000 Uani . . . . . .
C41 C 0.38861(17) 0.13481(14) 0.45211(19) 0.0373 1.0000 Uani . . . . . .
C42 C 0.48735(18) 0.15706(14) 0.56899(17) 0.0390 1.0000 Uani . . . . . .
C43 C 0.59970(15) 0.33116(14) 0.3948(2) 0.0384 1.0000 Uani . . . . . .
C44 C 0.54673(18) 0.35998(15) 0.4669(2) 0.0454 1.0000 Uani . . . . . .
C45 C 0.67028(19) 0.3150(2) 0.4488(3) 0.0612 1.0000 Uani . . . . . .
C46 C 0.6164(2) 0.37540(17) 0.3145(3) 0.0597 1.0000 Uani . . . . . .
C47 C 0.51854(12) 0.20606(11) -0.09236(16) 0.0244 1.0000 Uani . . . . . .
C48 C 0.47390(14) 0.25404(12) -0.07267(17) 0.0304 1.0000 Uani . . . . . .
C49 C 0.47360(16) 0.30336(13) -0.1342(2) 0.0402 1.0000 Uani . . . . . .
C50 C 0.51711(17) 0.30336(15) -0.2162(2) 0.0455 1.0000 Uani . . . . . .
C51 C 0.56131(15) 0.25599(16) -0.2359(2) 0.0421 1.0000 Uani . . . . . .
C52 C 0.56342(14) 0.20709(13) -0.17345(18) 0.0312 1.0000 Uani . . . . . .
C53 C 0.38309(14) 0.13987(11) -0.09670(16) 0.0267 1.0000 Uani . . . . . .
C54 C 0.37623(16) 0.16310(13) -0.19023(18) 0.0359 1.0000 Uani . . . . . .
C55 C 0.3179(2) 0.19820(15) -0.2155(2) 0.0492 1.0000 Uani . . . . . .
C56 C 0.26431(19) 0.21036(17) -0.1487(3) 0.0552 1.0000 Uani . . . . . .
C57 C 0.26877(19) 0.18577(19) -0.0554(3) 0.0552 1.0000 Uani . . . . . .
C58 C 0.32848(15) 0.15137(14) -0.0305(2) 0.0374 1.0000 Uani . . . . . .
H31 H 0.2520 -0.1221 -0.3335 0.0312 1.0000 Uiso R . . . . .
H51 H 0.2301 -0.1904 -0.0677 0.0322 1.0000 Uiso R . . . . .
H71 H 0.2753 -0.1424 0.0686 0.0257 1.0000 Uiso R . . . . .
H81 H 0.3849 -0.1018 0.1955 0.0287 1.0000 Uiso R . . . . .
H91 H 0.3935 -0.0190 0.2831 0.0292 1.0000 Uiso R . . . . .
H111 H 0.2980 0.0458 -0.2119 0.0664 1.0000 Uiso R . . . . .
H112 H 0.3080 0.0669 -0.3181 0.0659 1.0000 Uiso R . . . . .
H113 H 0.2382 0.0308 -0.2863 0.0658 1.0000 Uiso R . . . . .
H121 H 0.4258 0.0151 -0.3415 0.0600 1.0000 Uiso R . . . . .
H122 H 0.4275 -0.0061 -0.2367 0.0604 1.0000 Uiso R . . . . .
H123 H 0.4338 -0.0527 -0.3181 0.0600 1.0000 Uiso R . . . . .
H131 H 0.3267 -0.0770 -0.4283 0.0720 1.0000 Uiso R . . . . .
H132 H 0.3282 -0.0090 -0.4540 0.0717 1.0000 Uiso R . . . . .
H133 H 0.2556 -0.0393 -0.4190 0.0716 1.0000 Uiso R . . . . .
H151 H 0.2610 -0.2237 -0.3750 0.0722 1.0000 Uiso R . . . . .
H152 H 0.2189 -0.2838 -0.3542 0.0716 1.0000 Uiso R . . . . .
H153 H 0.2836 -0.2658 -0.2892 0.0722 1.0000 Uiso R . . . . .
H161 H 0.0970 -0.1690 -0.2736 0.0670 1.0000 Uiso R . . . . .
H162 H 0.0996 -0.2258 -0.3420 0.0662 1.0000 Uiso R . . . . .
H163 H 0.1465 -0.1682 -0.3657 0.0671 1.0000 Uiso R . . . . .
H171 H 0.2061 -0.2764 -0.1443 0.0678 1.0000 Uiso R . . . . .
H172 H 0.1401 -0.2944 -0.2125 0.0677 1.0000 Uiso R . . . . .
H173 H 0.1299 -0.2420 -0.1381 0.0679 1.0000 Uiso R . . . . .
H191 H 0.1968 -0.0675 0.1750 0.0370 1.0000 Uiso R . . . . .
H201 H 0.1069 -0.1037 0.2779 0.0448 1.0000 Uiso R . . . . .
H211 H 0.1377 -0.1651 0.4078 0.0558 1.0000 Uiso R . . . . .
H221 H 0.2585 -0.1865 0.4372 0.0483 1.0000 Uiso R . . . . .
H231 H 0.3507 -0.1501 0.3356 0.0389 1.0000 Uiso R . . . . .
H251 H 0.2803 0.0602 0.1172 0.0492 1.0000 Uiso R . . . . .
H261 H 0.1747 0.1126 0.1579 0.0695 1.0000 Uiso R . . . . .
H271 H 0.1336 0.1081 0.3148 0.0675 1.0000 Uiso R . . . . .
H281 H 0.1912 0.0527 0.4290 0.0528 1.0000 Uiso R . . . . .
H291 H 0.2936 0.0015 0.3904 0.0429 1.0000 Uiso R . . . . .
H321 H 0.5396 0.2400 0.4849 0.0349 1.0000 Uiso R . . . . .
H341 H 0.5823 0.2874 0.2120 0.0345 1.0000 Uiso R . . . . .
H361 H 0.5550 0.2319 0.0827 0.0266 1.0000 Uiso R . . . . .
H371 H 0.5588 0.1257 -0.0456 0.0281 1.0000 Uiso R . . . . .
H381 H 0.4708 0.0860 -0.1286 0.0303 1.0000 Uiso R . . . . .
H401 H 0.5556 0.0762 0.4571 0.0576 1.0000 Uiso R . . . . .
H402 H 0.4895 0.0575 0.3926 0.0585 1.0000 Uiso R . . . . .
H403 H 0.4848 0.0500 0.5041 0.0575 1.0000 Uiso R . . . . .
H411 H 0.3754 0.1235 0.3878 0.0559 1.0000 Uiso R . . . . .
H412 H 0.3695 0.1065 0.4970 0.0558 1.0000 Uiso R . . . . .
H413 H 0.3693 0.1732 0.4663 0.0556 1.0000 Uiso R . . . . .
H421 H 0.5380 0.1600 0.5791 0.0581 1.0000 Uiso R . . . . .
H422 H 0.4657 0.1957 0.5790 0.0576 1.0000 Uiso R . . . . .
H423 H 0.4653 0.1291 0.6131 0.0575 1.0000 Uiso R . . . . .
H441 H 0.5636 0.3990 0.4856 0.0685 1.0000 Uiso R . . . . .
H442 H 0.4986 0.3637 0.4380 0.0687 1.0000 Uiso R . . . . .
H443 H 0.5418 0.3351 0.5240 0.0689 1.0000 Uiso R . . . . .
H451 H 0.7036 0.2947 0.4068 0.0941 1.0000 Uiso R . . . . .
H452 H 0.6591 0.2903 0.5045 0.0941 1.0000 Uiso R . . . . .
H453 H 0.6919 0.3526 0.4700 0.0936 1.0000 Uiso R . . . . .
H461 H 0.6575 0.3617 0.2744 0.0898 1.0000 Uiso R . . . . .
H462 H 0.5741 0.3830 0.2755 0.0898 1.0000 Uiso R . . . . .
H463 H 0.6318 0.4119 0.3442 0.0898 1.0000 Uiso R . . . . .
H481 H 0.4440 0.2545 -0.0188 0.0361 1.0000 Uiso R . . . . .
H491 H 0.4448 0.3351 -0.1210 0.0460 1.0000 Uiso R . . . . .
H501 H 0.5163 0.3366 -0.2557 0.0530 1.0000 Uiso R . . . . .
H511 H 0.5902 0.2561 -0.2906 0.0491 1.0000 Uiso R . . . . .
H521 H 0.5940 0.1745 -0.1862 0.0367 1.0000 Uiso R . . . . .
H541 H 0.4114 0.1558 -0.2337 0.0433 1.0000 Uiso R . . . . .
H551 H 0.3146 0.2140 -0.2780 0.0593 1.0000 Uiso R . . . . .
H561 H 0.2245 0.2339 -0.1654 0.0673 1.0000 Uiso R . . . . .
H571 H 0.2314 0.1921 -0.0106 0.0658 1.0000 Uiso R . . . . .
H581 H 0.3299 0.1337 0.0321 0.0465 1.0000 Uiso R . . . . .
C59 C 0.3848(7) 0.4678(6) 0.1196(3) 0.1271 0.528(2) Uani D U P 1 1 .
Cl1 Cl 0.3400(2) 0.5091(2) 0.0206(3) 0.1403 0.528(2) Uani D U P 1 1 .
Cl2 Cl 0.4507(2) 0.4089(3) 0.0861(3) 0.1475 0.528(2) Uani D U P 1 1 .
H591 H 0.4105 0.4956 0.1607 0.1812 0.528(2) Uiso R . P 1 1 .
H592 H 0.3457 0.4476 0.1550 0.1811 0.528(2) Uiso R . P 1 1 .
C159 C 0.377(2) 0.4623(6) 0.126(2) 0.1274 0.172(2) Uani D U P 1 2 .
Cl101 Cl 0.3439(8) 0.5334(7) 0.0718(10) 0.1405 0.172(2) Uani D U P 1 2 .
Cl102 Cl 0.4326(6) 0.4668(7) 0.2389(8) 0.1467 0.172(2) Uani D U P 1 2 .
H1591 H 0.3993 0.4403 0.0738 0.1811 0.172(2) Uiso R . P 1 2 .
H1592 H 0.3300 0.4443 0.1422 0.1810 0.172(2) Uiso R . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.217(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 . 1.922(2) yes
Cu1 . O1 . 1.8603(16) yes
Cu1 . O2 . 1.9200(15) yes
Cu1 . O4 . 1.9310(17) yes
Cu2 . N2 . 1.931(2) yes
Cu2 . O2 . 1.9451(17) yes
Cu2 . O3 . 1.8695(15) yes
Cu2 . O4 . 1.9223(15) yes
N1 . C7 . 1.282(3) yes
N1 . C8 . 1.484(2) yes
N2 . C36 . 1.280(3) yes
N2 . C37 . 1.483(2) yes
O1 . C1 . 1.297(3) yes
O2 . C9 . 1.412(3) yes
O3 . C30 . 1.303(3) yes
O4 . C38 . 1.404(3) yes
C1 . C2 . 1.441(3) yes
C1 . C6 . 1.427(3) yes
C2 . C3 . 1.372(3) yes
C2 . C10 . 1.529(3) yes
C3 . C4 . 1.417(3) yes
C3 . H31 . 0.926 no
C4 . C5 . 1.380(3) yes
C4 . C14 . 1.531(3) yes
C5 . C6 . 1.420(3) yes
C5 . H51 . 0.937 no
C6 . C7 . 1.451(3) yes
C7 . H71 . 0.943 no
C8 . C9 . 1.571(3) yes
C8 . C18 . 1.506(3) yes
C8 . H81 . 0.974 no
C9 . C24 . 1.513(3) yes
C9 . H91 . 0.981 no
C10 . C11 . 1.529(4) yes
C10 . C12 . 1.532(4) yes
C10 . C13 . 1.543(3) yes
C11 . H111 . 0.953 no
C11 . H112 . 0.967 no
C11 . H113 . 0.961 no
C12 . H121 . 0.966 no
C12 . H122 . 0.966 no
C12 . H123 . 0.955 no
C13 . H131 . 0.962 no
C13 . H132 . 0.970 no
C13 . H133 . 0.966 no
C14 . C15 . 1.542(4) yes
C14 . C16 . 1.531(4) yes
C14 . C17 . 1.517(4) yes
C15 . H151 . 0.972 no
C15 . H152 . 0.964 no
C15 . H153 . 0.958 no
C16 . H161 . 0.963 no
C16 . H162 . 0.972 no
C16 . H163 . 0.977 no
C17 . H171 . 0.990 no
C17 . H172 . 0.962 no
C17 . H173 . 0.966 no
C18 . C19 . 1.400(3) yes
C18 . C23 . 1.398(3) yes
C19 . C20 . 1.386(4) yes
C19 . H191 . 0.942 no
C20 . C21 . 1.382(5) yes
C20 . H201 . 0.940 no
C21 . C22 . 1.380(5) yes
C21 . H211 . 0.937 no
C22 . C23 . 1.404(4) yes
C22 . H221 . 0.930 no
C23 . H231 . 0.955 no
C24 . C25 . 1.390(4) yes
C24 . C29 . 1.390(3) yes
C25 . C26 . 1.392(5) yes
C25 . H251 . 0.923 no
C26 . C27 . 1.386(5) yes
C26 . H261 . 0.933 no
C27 . C28 . 1.373(5) yes
C27 . H271 . 0.894 no
C28 . C29 . 1.367(4) yes
C28 . H281 . 0.923 no
C29 . H291 . 0.938 no
C30 . C31 . 1.437(3) yes
C30 . C35 . 1.432(3) yes
C31 . C32 . 1.369(4) yes
C31 . C39 . 1.532(3) yes
C32 . C33 . 1.410(4) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.379(3) yes
C33 . C43 . 1.526(4) yes
C34 . C35 . 1.412(4) yes
C34 . H341 . 0.928 no
C35 . C36 . 1.452(3) yes
C36 . H361 . 0.968 no
C37 . C38 . 1.572(3) yes
C37 . C47 . 1.522(3) yes
C37 . H371 . 0.990 no
C38 . C53 . 1.519(4) yes
C38 . H381 . 0.987 no
C39 . C40 . 1.525(4) yes
C39 . C41 . 1.541(4) yes
C39 . C42 . 1.542(3) yes
C40 . H401 . 0.965 no
C40 . H402 . 0.957 no
C40 . H403 . 0.955 no
C41 . H411 . 0.955 no
C41 . H412 . 0.956 no
C41 . H413 . 0.955 no
C42 . H421 . 0.945 no
C42 . H422 . 0.967 no
C42 . H423 . 0.965 no
C43 . C44 . 1.537(4) yes
C43 . C45 . 1.541(5) yes
C43 . C46 . 1.521(5) yes
C44 . H441 . 0.966 no
C44 . H442 . 0.975 no
C44 . H443 . 0.970 no
C45 . H451 . 0.960 no
C45 . H452 . 0.970 no
C45 . H453 . 0.980 no
C46 . H461 . 0.986 no
C46 . H462 . 0.962 no
C46 . H463 . 0.961 no
C47 . C48 . 1.384(4) yes
C47 . C52 . 1.391(3) yes
C48 . C49 . 1.398(4) yes
C48 . H481 . 0.925 no
C49 . C50 . 1.386(4) yes
C49 . H491 . 0.907 no
C50 . C51 . 1.368(5) yes
C50 . H501 . 0.926 no
C51 . C52 . 1.398(4) yes
C51 . H511 . 0.924 no
C52 . H521 . 0.941 no
C53 . C54 . 1.398(3) yes
C53 . C58 . 1.382(4) yes
C54 . C55 . 1.377(5) yes
C54 . H541 . 0.898 no
C55 . C56 . 1.377(6) yes
C55 . H551 . 0.935 no
C56 . C57 . 1.404(6) yes
C56 . H561 . 0.932 no
C57 . C58 . 1.387(5) yes
C57 . H571 . 0.935 no
C58 . H581 . 0.951 no
C59 . Cl1 . 1.847(7) yes
C59 . Cl2 . 1.854(7) yes
C59 . H591 . 0.969 no
C59 . H592 . 0.980 no
C159 . Cl101 . 1.868(9) yes
C159 . Cl102 . 1.865(9) yes
C159 . H1591 . 0.974 no
C159 . H1592 . 0.973 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Cu1 . O1 . 95.80(8) yes
N1 . Cu1 . O2 . 84.86(7) yes
O1 . Cu1 . O2 . 177.65(8) yes
N1 . Cu1 . O4 . 164.09(7) yes
O1 . Cu1 . O4 . 100.07(7) yes
O2 . Cu1 . O4 . 79.24(7) yes
N2 . Cu2 . O2 . 162.49(7) yes
N2 . Cu2 . O3 . 95.56(7) yes
O2 . Cu2 . O3 . 101.92(7) yes
N2 . Cu2 . O4 . 83.76(7) yes
O2 . Cu2 . O4 . 78.84(7) yes
O3 . Cu2 . O4 . 176.96(8) yes
Cu1 . N1 . C7 . 124.11(15) yes
Cu1 . N1 . C8 . 113.04(15) yes
C7 . N1 . C8 . 122.2(2) yes
Cu2 . N2 . C36 . 124.32(14) yes
Cu2 . N2 . C37 . 113.40(16) yes
C36 . N2 . C37 . 121.7(2) yes
Cu1 . O1 . C1 . 127.26(15) yes
Cu2 . O2 . Cu1 . 100.21(7) yes
Cu2 . O2 . C9 . 136.55(14) yes
Cu1 . O2 . C9 . 113.79(13) yes
Cu2 . O3 . C30 . 127.74(14) yes
Cu1 . O4 . Cu2 . 100.64(7) yes
Cu1 . O4 . C38 . 137.61(15) yes
Cu2 . O4 . C38 . 116.04(14) yes
O1 . C1 . C2 . 118.4(2) yes
O1 . C1 . C6 . 124.1(2) yes
C2 . C1 . C6 . 117.5(2) yes
C1 . C2 . C3 . 118.5(2) yes
C1 . C2 . C10 . 119.9(2) yes
C3 . C2 . C10 . 121.56(19) yes
C2 . C3 . C4 . 125.0(2) yes
C2 . C3 . H31 . 117.2 no
C4 . C3 . H31 . 117.8 no
C3 . C4 . C5 . 116.5(2) yes
C3 . C4 . C14 . 118.9(2) yes
C5 . C4 . C14 . 124.6(2) yes
C4 . C5 . C6 . 121.5(2) yes
C4 . C5 . H51 . 119.3 no
C6 . C5 . H51 . 119.0 no
C1 . C6 . C5 . 120.9(2) yes
C1 . C6 . C7 . 122.6(2) yes
C5 . C6 . C7 . 116.5(2) yes
C6 . C7 . N1 . 125.9(2) yes
C6 . C7 . H71 . 117.0 no
N1 . C7 . H71 . 117.1 no
N1 . C8 . C9 . 107.06(19) yes
N1 . C8 . C18 . 116.25(19) yes
C9 . C8 . C18 . 113.40(18) yes
N1 . C8 . H81 . 106.2 no
C9 . C8 . H81 . 107.4 no
C18 . C8 . H81 . 106.0 no
C8 . C9 . O2 . 106.94(17) yes
C8 . C9 . C24 . 112.22(18) yes
O2 . C9 . C24 . 114.0(2) yes
C8 . C9 . H91 . 106.0 no
O2 . C9 . H91 . 107.4 no
C24 . C9 . H91 . 109.8 no
C2 . C10 . C11 . 109.2(2) yes
C2 . C10 . C12 . 110.6(2) yes
C11 . C10 . C12 . 110.2(2) yes
C2 . C10 . C13 . 111.5(2) yes
C11 . C10 . C13 . 108.6(2) yes
C12 . C10 . C13 . 106.7(2) yes
C10 . C11 . H111 . 112.4 no
C10 . C11 . H112 . 110.3 no
H111 . C11 . H112 . 107.8 no
C10 . C11 . H113 . 108.8 no
H111 . C11 . H113 . 107.3 no
H112 . C11 . H113 . 110.1 no
C10 . C12 . H121 . 110.9 no
C10 . C12 . H122 . 113.7 no
H121 . C12 . H122 . 104.0 no
C10 . C12 . H123 . 111.7 no
H121 . C12 . H123 . 109.3 no
H122 . C12 . H123 . 106.8 no
C10 . C13 . H131 . 110.6 no
C10 . C13 . H132 . 110.2 no
H131 . C13 . H132 . 108.8 no
C10 . C13 . H133 . 109.8 no
H131 . C13 . H133 . 108.5 no
H132 . C13 . H133 . 109.0 no
C4 . C14 . C15 . 109.0(2) yes
C4 . C14 . C16 . 110.4(2) yes
C15 . C14 . C16 . 108.0(2) yes
C4 . C14 . C17 . 112.4(2) yes
C15 . C14 . C17 . 108.1(3) yes
C16 . C14 . C17 . 108.9(2) yes
C14 . C15 . H151 . 110.6 no
C14 . C15 . H152 . 111.1 no
H151 . C15 . H152 . 109.8 no
C14 . C15 . H153 . 109.2 no
H151 . C15 . H153 . 109.0 no
H152 . C15 . H153 . 107.0 no
C14 . C16 . H161 . 110.0 no
C14 . C16 . H162 . 111.1 no
H161 . C16 . H162 . 110.4 no
C14 . C16 . H163 . 108.5 no
H161 . C16 . H163 . 107.3 no
H162 . C16 . H163 . 109.4 no
C14 . C17 . H171 . 107.5 no
C14 . C17 . H172 . 111.0 no
H171 . C17 . H172 . 109.0 no
C14 . C17 . H173 . 109.6 no
H171 . C17 . H173 . 110.2 no
H172 . C17 . H173 . 109.6 no
C8 . C18 . C19 . 122.6(2) yes
C8 . C18 . C23 . 118.4(2) yes
C19 . C18 . C23 . 118.8(2) yes
C18 . C19 . C20 . 120.5(2) yes
C18 . C19 . H191 . 118.2 no
C20 . C19 . H191 . 121.3 no
C19 . C20 . C21 . 120.7(3) yes
C19 . C20 . H201 . 118.6 no
C21 . C20 . H201 . 120.7 no
C20 . C21 . C22 . 119.5(3) yes
C20 . C21 . H211 . 120.2 no
C22 . C21 . H211 . 120.3 no
C21 . C22 . C23 . 120.7(3) yes
C21 . C22 . H221 . 119.3 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C18 . 119.8(3) yes
C22 . C23 . H231 . 120.1 no
C18 . C23 . H231 . 120.1 no
C9 . C24 . C25 . 122.7(2) yes
C9 . C24 . C29 . 119.4(2) yes
C25 . C24 . C29 . 117.9(3) yes
C24 . C25 . C26 . 120.6(3) yes
C24 . C25 . H251 . 119.0 no
C26 . C25 . H251 . 120.5 no
C25 . C26 . C27 . 119.7(3) yes
C25 . C26 . H261 . 120.9 no
C27 . C26 . H261 . 119.3 no
C26 . C27 . C28 . 120.0(3) yes
C26 . C27 . H271 . 120.4 no
C28 . C27 . H271 . 119.5 no
C27 . C28 . C29 . 119.9(3) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 120.2 no
C24 . C29 . C28 . 121.9(3) yes
C24 . C29 . H291 . 120.2 no
C28 . C29 . H291 . 118.0 no
O3 . C30 . C31 . 120.1(2) yes
O3 . C30 . C35 . 123.25(19) yes
C31 . C30 . C35 . 116.7(2) yes
C30 . C31 . C32 . 119.2(2) yes
C30 . C31 . C39 . 119.9(2) yes
C32 . C31 . C39 . 120.92(19) yes
C31 . C32 . C33 . 125.0(2) yes
C31 . C32 . H321 . 118.2 no
C33 . C32 . H321 . 116.8 no
C32 . C33 . C34 . 116.1(2) yes
C32 . C33 . C43 . 119.9(2) yes
C34 . C33 . C43 . 124.0(2) yes
C33 . C34 . C35 . 122.0(2) yes
C33 . C34 . H341 . 119.4 no
C35 . C34 . H341 . 118.5 no
C30 . C35 . C34 . 120.9(2) yes
C30 . C35 . C36 . 123.3(2) yes
C34 . C35 . C36 . 115.8(2) yes
C35 . C36 . N2 . 125.8(2) yes
C35 . C36 . H361 . 114.2 no
N2 . C36 . H361 . 119.9 no
N2 . C37 . C38 . 107.10(18) yes
N2 . C37 . C47 . 115.8(2) yes
C38 . C37 . C47 . 113.01(18) yes
N2 . C37 . H371 . 108.5 no
C38 . C37 . H371 . 103.5 no
C47 . C37 . H371 . 108.2 no
C37 . C38 . O4 . 106.54(17) yes
C37 . C38 . C53 . 111.95(19) yes
O4 . C38 . C53 . 114.9(2) yes
C37 . C38 . H381 . 106.4 no
O4 . C38 . H381 . 107.6 no
C53 . C38 . H381 . 109.1 no
C31 . C39 . C40 . 111.3(2) yes
C31 . C39 . C41 . 109.4(2) yes
C40 . C39 . C41 . 109.7(2) yes
C31 . C39 . C42 . 112.1(2) yes
C40 . C39 . C42 . 107.0(2) yes
C41 . C39 . C42 . 107.1(2) yes
C39 . C40 . H401 . 109.8 no
C39 . C40 . H402 . 110.8 no
H401 . C40 . H402 . 109.0 no
C39 . C40 . H403 . 109.0 no
H401 . C40 . H403 . 109.7 no
H402 . C40 . H403 . 108.5 no
C39 . C41 . H411 . 111.2 no
C39 . C41 . H412 . 108.4 no
H411 . C41 . H412 . 109.3 no
C39 . C41 . H413 . 108.7 no
H411 . C41 . H413 . 109.7 no
H412 . C41 . H413 . 109.6 no
C39 . C42 . H421 . 110.0 no
C39 . C42 . H422 . 108.8 no
H421 . C42 . H422 . 108.9 no
C39 . C42 . H423 . 108.8 no
H421 . C42 . H423 . 111.4 no
H422 . C42 . H423 . 108.9 no
C33 . C43 . C44 . 109.8(2) yes
C33 . C43 . C45 . 108.5(3) yes
C44 . C43 . C45 . 108.7(3) yes
C33 . C43 . C46 . 111.2(2) yes
C44 . C43 . C46 . 108.9(3) yes
C45 . C43 . C46 . 109.7(3) yes
C43 . C44 . H441 . 110.7 no
C43 . C44 . H442 . 110.2 no
H441 . C44 . H442 . 108.9 no
C43 . C44 . H443 . 110.0 no
H441 . C44 . H443 . 109.8 no
H442 . C44 . H443 . 107.3 no
C43 . C45 . H451 . 111.0 no
C43 . C45 . H452 . 109.9 no
H451 . C45 . H452 . 109.9 no
C43 . C45 . H453 . 106.4 no
H451 . C45 . H453 . 109.4 no
H452 . C45 . H453 . 110.2 no
C43 . C46 . H461 . 111.1 no
C43 . C46 . H462 . 111.1 no
H461 . C46 . H462 . 111.2 no
C43 . C46 . H463 . 107.9 no
H461 . C46 . H463 . 106.3 no
H462 . C46 . H463 . 109.0 no
C37 . C47 . C48 . 121.5(2) yes
C37 . C47 . C52 . 118.3(2) yes
C48 . C47 . C52 . 119.8(2) yes
C47 . C48 . C49 . 120.2(2) yes
C47 . C48 . H481 . 121.3 no
C49 . C48 . H481 . 118.5 no
C48 . C49 . C50 . 119.6(3) yes
C48 . C49 . H491 . 120.3 no
C50 . C49 . H491 . 120.1 no
C49 . C50 . C51 . 120.3(3) yes
C49 . C50 . H501 . 118.1 no
C51 . C50 . H501 . 121.5 no
C50 . C51 . C52 . 120.5(3) yes
C50 . C51 . H511 . 120.2 no
C52 . C51 . H511 . 119.3 no
C51 . C52 . C47 . 119.5(3) yes
C51 . C52 . H521 . 121.0 no
C47 . C52 . H521 . 119.5 no
C38 . C53 . C54 . 118.9(2) yes
C38 . C53 . C58 . 122.6(2) yes
C54 . C53 . C58 . 118.3(3) yes
C53 . C54 . C55 . 121.3(3) yes
C53 . C54 . H541 . 118.9 no
C55 . C54 . H541 . 119.8 no
C54 . C55 . C56 . 120.1(3) yes
C54 . C55 . H551 . 120.2 no
C56 . C55 . H551 . 119.7 no
C55 . C56 . C57 . 119.6(3) yes
C55 . C56 . H561 . 120.6 no
C57 . C56 . H561 . 119.7 no
C56 . C57 . C58 . 119.6(3) yes
C56 . C57 . H571 . 120.2 no
C58 . C57 . H571 . 120.2 no
C57 . C58 . C53 . 121.1(3) yes
C57 . C58 . H581 . 118.7 no
C53 . C58 . H581 . 120.1 no
Cl1 . C59 . Cl2 . 117.84(9) yes
Cl1 . C59 . H591 . 109.0 no
Cl2 . C59 . H591 . 106.7 no
Cl1 . C59 . H592 . 106.0 no
Cl2 . C59 . H592 . 105.9 no
H591 . C59 . H592 . 111.4 no
Cl101 . C159 . Cl102 . 117.91(10) yes
Cl101 . C159 . H1591 . 105.8 no
Cl102 . C159 . H1591 . 114.2 no
Cl101 . C159 . H1592 . 99.6 no
Cl102 . C159 . H1592 . 108.8 no
H1591 . C159 . H1592 . 109.4 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C11 . H111 . O1 . 120.09(9) 0.953 2.396 2.990(5) yes
C40 . H402 . O3 . 120.68(8) 0.957 2.302 2.909(5) yes
C41 . H411 . O3 . 120.47(8) 0.955 2.464 3.061(5) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 25/10/13 at 13:59:47
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
EQUIVALENCE PART(1001, OCC) 
CONTINUE    PART(1002, OCC) 
WEIGHT -1   PART(1002, OCC) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) H   ( 113,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 122,X'S) H   ( 123,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) H   ( 133,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) H   ( 163,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) H   ( 413,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) H   ( 423,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) H   ( 443,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) H   ( 463,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) H   ( 592,X'S) 
RIDE C   ( 159,X'S) H   (1591,X'S) H   (1592,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 25/10/13 at 13:59:47
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   SHIFTLIMIT   START (DO NOT REMOVE THIS LINE) 
LIMIT      0.01000000 U[ISO] 
LIMIT      0.01000000 X 
LIMIT      0.01000000 Y 
LIMIT      0.01000000 Z 
LIMIT      0.01000000 U[11] 
LIMIT      0.01000000 U[22] 
LIMIT      0.01000000 U[33] 
LIMIT      0.01000000 U[12] 
LIMIT      0.01000000 U[13] 
LIMIT      0.01000000 U[23] 
LIMIT      0.01000000 OCC 
REM   SHIFTLIMIT   END (DO NOT REMOVE THIS LINE) 
REM   ASSEMBLY1   START (DO NOT REMOVE THIS LINE) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(59) TO CL(1) C(159) TO CL(101) 
CONTINUE C(59) TO CL(2) C(159) TO CL(102) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE CL(2) TO C(59) TO CL(1) CL(102) TO C(159) TO CL(101) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE C(59) TO CL(1) C(159) TO CL(101) 
CONTINUE C(59) TO CL(2) C(159) TO CL(102) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE C(59) TO C(159) 
CONTINUE CL(1) TO CL(101) 
CONTINUE CL(2) TO CL(102) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE C(59) TO CL(1) C(159) TO CL(101) 
CONTINUE C(59) TO CL(2) C(159) TO CL(102) 
U(IJ)'S 0.0, 0.00200  = 
CONTINUE C(59) TO C(159) 
CONTINUE CL(1) TO CL(101) 
CONTINUE CL(2) TO CL(102) 
REM   ASSEMBLY1   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.096 0.159 -0.009 17 10 ' '
2 0.404 0.659 0.008 17 10 ' '
3 0.596 0.341 0.008 17 10 ' '
4 0.904 0.841 -0.009 17 10 ' '
5 0.000 0.000 0.338 178 23 ' '
6 0.500 0.500 0.662 178 23 ' '
_platon_squeeze_details          ?

_database_code_depnum_ccdc_archive 'CCDC 993833'
